diff --git a/tmp/geoattn_gnn.ipynb b/tmp/geoattn_gnn.ipynb new file mode 100644 index 0000000..54d3d07 --- /dev/null +++ b/tmp/geoattn_gnn.ipynb @@ -0,0 +1,1050 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import shutil\n", + "import argparse\n", + "from tqdm.auto import tqdm\n", + "import torch\n", + "from torch.nn.utils import clip_grad_norm_\n", + "# import torch_geometric\n", + "# assert not torch_geometric.__version__.startswith('2'), 'Please use torch_geometric lower than version 2.0.0'\n", + "from torch_geometric.loader import DataLoader\n", + "\n", + "from models.surfgen import SurfGen\n", + "from utils.datasets import *\n", + "from utils.transforms import *\n", + "from utils.misc import *\n", + "from utils.train import *\n", + "from utils.datasets.surfdata import SurfGenDataset\n", + "from time import time\n", + "from utils.train import get_model_loss\n", + "\n", + "parser = argparse.ArgumentParser()\n", + "parser.add_argument('--config', type=str, default='/home/haotian/molecules_confs/Protein_test/Pocket2Mol-main/configs/train.yml')\n", + "parser.add_argument('--device', type=str, default='cpu')\n", + "parser.add_argument('--logdir', type=str, default='/home/haotian/molecules_confs/Protein_test/Pocket2Mol-main/logs')\n", + "args = parser.parse_args([])\n", + "base_path = '/home/haotian/Molecule_Generation/SurfGen'\n", + "args.config = os.path.join(base_path, 'configs/train_surf.yml')\n", + "args.logdir = os.path.join(base_path, 'logs')\n", + "config = load_config(args.config)\n", + "config_name = os.path.basename(args.config)[:os.path.basename(args.config).rfind('.')]\n", + "seed_all(config.train.seed)\n", + "config.dataset.path = os.path.join(base_path, 'data/crossdocked_pocket10')\n", + "config.dataset.split = os.path.join(base_path, 'data/split_by_name.pt')\n", + "log_dir = get_new_log_dir(args.logdir, prefix=config_name)\n", + "ckpt_dir = os.path.join(log_dir, 'checkpoints')" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "protein_featurizer = FeaturizeProteinAtom()\n", + "ligand_featurizer = FeaturizeLigandAtom()\n", + "masking = get_mask(config.train.transform.mask)\n", + "composer = AtomComposer(protein_featurizer.feature_dim, ligand_featurizer.feature_dim, config.model.encoder.knn)\n", + "edge_sampler = EdgeSample(config.train.transform.edgesampler)\n", + "cfg_ctr = config.train.transform.contrastive\n", + "contrastive_sampler = ContrastiveSample(cfg_ctr.num_real, cfg_ctr.num_fake, cfg_ctr.pos_real_std, cfg_ctr.pos_fake_std, config.model.field.knn)\n", + "transform = Compose([\n", + " RefineData(),\n", + " LigandCountNeighbors(),\n", + " protein_featurizer,\n", + " ligand_featurizer,\n", + " masking,\n", + " composer,\n", + "\n", + " FocalBuilder(),\n", + " edge_sampler,\n", + " contrastive_sampler,\n", + "])\n", + "\n", + "dataset, subsets = get_dataset(\n", + " config = config.dataset,\n", + " transform = transform,\n", + ")\n", + "dataset, subsets = get_dataset(\n", + " config = config.dataset,\n", + " transform = transform,\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "dataset, subsets = get_dataset(\n", + " config = config.dataset,\n", + " transform = transform,\n", + ")\n", + "train_set, val_set = subsets['train'], subsets['test']\n", + "follow_batch = []\n", + "collate_exclude_keys = ['ligand_nbh_list']\n", + "train_iterator = inf_iterator(DataLoader(\n", + " train_set, \n", + " batch_size = config.train.batch_size, \n", + " shuffle = True,\n", + " num_workers = config.train.num_workers,\n", + " pin_memory = config.train.pin_memory,\n", + " follow_batch = follow_batch,\n", + " exclude_keys = collate_exclude_keys,\n", + "))\n", + "val_loader = DataLoader(val_set, config.train.batch_size, shuffle=False, follow_batch=follow_batch, exclude_keys = collate_exclude_keys,)\n", + "train_loader = DataLoader(train_set, config.train.batch_size, shuffle=False, exclude_keys = collate_exclude_keys)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "data = val_set[0]" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "from torch_scatter import scatter_softmax" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [], + "source": [ + "from models.invariant import VNLinear" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [], + "source": [ + "vec_feature = torch.cat([pos.unsqueeze(1),pos.unsqueeze(1)], dim=1)" + ] + }, + { + "cell_type": "code", + "execution_count": 42, + "metadata": {}, + "outputs": [], + "source": [ + "vec_feature = vet_attn_net(vec_feature)" + ] + }, + { + "cell_type": "code", + "execution_count": 45, + "metadata": {}, + "outputs": [], + "source": [ + "alpha_vec = (vec_feature[edge_index[0]] * vec_feature[edge_index[1]]).sum(-1).sum(-1)" + ] + }, + { + "cell_type": "code", + "execution_count": 48, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 49, + "metadata": {}, + "outputs": [], + "source": [ + "alpha_vec = sigmoid(alpha_vec)" + ] + }, + { + "cell_type": "code", + "execution_count": 54, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([297, 13])" + ] + }, + "execution_count": 54, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "node_sca.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 62, + "metadata": {}, + "outputs": [], + "source": [ + "edge_col = edge_index[0]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "node_attn_input = 27\n", + "hidden_sca = 16\n", + "sca_attn_net = nn.Linear(node_attn_input, hidden_sca)\n", + "\n", + "node_sca = data.compose_feature\n" + ] + }, + { + "cell_type": "code", + "execution_count": 169, + "metadata": {}, + "outputs": [], + "source": [ + "from torch.nn import Sigmoid\n", + "sigmoid = Sigmoid()\n", + "input_node_vec_dim = 2\n", + "input_node_sca_dim = 13\n", + "input_edge_vec_dim = 1\n", + "input_edge_sca_dim = 4\n", + "out_dim = 16\n", + "\n", + "node_vec_net = VNLinear(input_node_vec_dim,out_dim)\n", + "node_sca_net = nn.Linear(input_node_sca_dim, out_dim)\n", + "edge_vec_net = VNLinear(input_edge_vec_dim, out_dim)\n", + "edge_sca_net = nn.Linear(input_edge_sca_dim, out_dim)\n", + "sca_attn_net = nn.Linear(input_node_sca_dim*2+1, out_dim)\n", + "vec_attn_net = VNLinear(input_node_vec_dim, out_dim)\n", + "mapper = GVPerceptronVN(out_dim,out_dim,out_dim,out_dim)" + ] + }, + { + "cell_type": "code", + "execution_count": 131, + "metadata": {}, + "outputs": [], + "source": [ + "edge_index = data.compose_knn_edge_index\n", + "pos = data.compose_pos\n", + "node_sca = data.compose_feature\n", + "edge_sca = data.compose_knn_edge_feature.float()\n", + "edge_dist = torch.norm(pos[edge_index[0]]-pos[edge_index[1]], dim=-1)\n", + "edge_vec = (data.compose_pos[edge_index[0]] - data.compose_pos[edge_index[1]]).unsqueeze(-2)\n", + "node_vec = torch.cat([pos.unsqueeze(1),pos.unsqueeze(1)], dim=-2)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 133, + "metadata": {}, + "outputs": [], + "source": [ + "alpha_sca = torch.cat([node_sca[edge_index[0]], node_sca[edge_index[1]], edge_dist.unsqueeze(-1)], dim=-1)\n", + "alpha_sca = sca_attn_net(alpha)\n", + "alpha_vec_hid = vec_attn_net(node_vec)\n", + "alpha_vec = (alpha_vec_hid[edge_index[0]] * alpha_vec_hid[edge_index[1]]).sum(-1).sum(-1)" + ] + }, + { + "cell_type": "code", + "execution_count": 137, + "metadata": {}, + "outputs": [], + "source": [ + "edge_raw = edge_index[0]" + ] + }, + { + "cell_type": "code", + "execution_count": 149, + "metadata": {}, + "outputs": [], + "source": [ + "node_net = nn.Linear(input_node_sca_dim, out_dim)\n", + "edge_net = nn.Linear(input_edge_sca_dim, out_dim)" + ] + }, + { + "cell_type": "code", + "execution_count": 153, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([7128, 16])" + ] + }, + "execution_count": 153, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "alpha_sca.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 159, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([7128, 16])" + ] + }, + "execution_count": 159, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "alpha_sca.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 162, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([7128, 16])" + ] + }, + "execution_count": 162, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "scatter_softmax(alpha_sca, edge_raw, dim=0)" + ] + }, + { + "cell_type": "code", + "execution_count": 174, + "metadata": {}, + "outputs": [], + "source": [ + "node_sca_feat = node_net(node_sca)[edge_raw] * edge_net(edge_sca) * scatter_softmax(alpha_sca, edge_raw, dim=0)\n", + "\n", + "emb_sca = scatter_sum(node_sca_feat,edge_raw, dim=0)" + ] + }, + { + "cell_type": "code", + "execution_count": 166, + "metadata": {}, + "outputs": [], + "source": [ + "\n", + "node_sca_hid = node_sca_net(node_sca)[edge_raw].unsqueeze(-1)\n", + "edge_vec_hid = edge_vec_net(edge_vec)\n", + "node_vec_hid = node_vec_net(node_vec)[edge_raw]\n", + "edge_sca_hid = edge_sca_net(edge_sca).unsqueeze(-1)\n", + "emb_vec = scatter_add((node_sca_hid * edge_vec_hid + node_vec_hid*edge_sca_hid)*alpha_vec.unsqueeze(-1).unsqueeze(-1), edge_raw, dim=0)" + ] + }, + { + "cell_type": "code", + "execution_count": 172, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([7128, 16])" + ] + }, + "execution_count": 172, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "emb_sca.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 173, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([297, 16, 3])" + ] + }, + "execution_count": 173, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "emb_vec.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 175, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "(tensor([[-1.3168e+04, -1.3868e+05, 1.7453e+06, ..., 9.1794e+06,\n", + " -5.0587e+04, 1.2143e+07],\n", + " [-1.5051e+04, -1.4223e+05, 1.5296e+06, ..., 9.9887e+06,\n", + " -5.3473e+04, 1.2224e+07],\n", + " [-1.1724e+04, -1.3098e+05, 1.7133e+06, ..., 9.3352e+06,\n", + " -4.8092e+04, 1.1505e+07],\n", + " ...,\n", + " [-1.6278e+04, -1.5842e+05, 2.0223e+06, ..., 9.8644e+06,\n", + " -5.8754e+04, 1.3841e+07],\n", + " [-1.4820e+04, -1.4958e+05, 1.8701e+06, ..., 9.1884e+06,\n", + " -5.4672e+04, 1.3077e+07],\n", + " [-1.4477e+04, -1.4683e+05, 1.8290e+06, ..., 8.9941e+06,\n", + " -5.3496e+04, 1.2857e+07]], grad_fn=),\n", + " tensor([[[ 2.1365e+04, 3.2876e+04, 3.0362e+04],\n", + " [-2.3366e+05, -4.8037e+05, -1.5488e+06],\n", + " [ 2.6071e+06, 2.9411e+06, -3.9659e+06],\n", + " ...,\n", + " [ 0.0000e+00, 0.0000e+00, 0.0000e+00],\n", + " [-2.9457e+05, -2.0850e+05, 3.8137e+05],\n", + " [ 1.3829e+06, 2.4427e+06, 6.7921e+06]],\n", + " \n", + " [[ 1.3683e+05, -1.2566e+04, 2.4611e+04],\n", + " [-1.9094e+05, -4.0169e+05, -1.3392e+06],\n", + " [-2.6106e+06, -5.0019e+06, -1.3801e+07],\n", + " ...,\n", + " [ 0.0000e+00, 0.0000e+00, 0.0000e+00],\n", + " [-2.0714e+05, -2.2131e+05, 3.6184e+05],\n", + " [ 1.3831e+06, 2.5126e+06, 6.8187e+06]],\n", + " \n", + " [[ 1.7119e+04, 7.0196e+04, 1.9617e+04],\n", + " [-2.1573e+05, -4.8381e+05, -1.6444e+06],\n", + " [ 1.5906e+06, 3.9123e+06, -8.1019e+06],\n", + " ...,\n", + " [ 0.0000e+00, 0.0000e+00, 0.0000e+00],\n", + " [-3.0992e+05, -1.4362e+05, 3.5249e+05],\n", + " [ 1.2798e+06, 2.2245e+06, 6.1585e+06]],\n", + " \n", + " ...,\n", + " \n", + " [[-6.3757e+02, -9.4105e+04, 8.2032e+04],\n", + " [-2.0960e+05, -4.7186e+05, -1.5061e+06],\n", + " [-2.2062e+05, 4.2165e+06, -4.0134e+06],\n", + " ...,\n", + " [ 0.0000e+00, 0.0000e+00, 0.0000e+00],\n", + " [-1.6301e+05, 2.1661e+03, 3.0716e+05],\n", + " [ 1.4418e+06, 2.8508e+06, 7.8243e+06]],\n", + " \n", + " [[ 2.0775e+04, 5.7958e+04, 2.2076e+04],\n", + " [-3.9460e+05, -4.4256e+05, -1.4520e+06],\n", + " [-5.9604e+05, 1.6142e+06, -7.4367e+05],\n", + " ...,\n", + " [ 0.0000e+00, 0.0000e+00, 0.0000e+00],\n", + " [-2.5137e+04, -1.6516e+05, 3.2269e+05],\n", + " [ 2.0800e+06, 2.3810e+06, 7.3136e+06]],\n", + " \n", + " [[ 3.4463e+04, 3.0369e+04, 2.6763e+04],\n", + " [-3.7626e+05, -4.2492e+05, -1.4669e+06],\n", + " [ 8.2719e+05, 4.6287e+06, -6.4239e+06],\n", + " ...,\n", + " [ 0.0000e+00, 0.0000e+00, 0.0000e+00],\n", + " [-1.4251e+05, -3.6157e+05, 4.1386e+05],\n", + " [ 1.9674e+06, 2.4108e+06, 7.2036e+06]]], grad_fn=))" + ] + }, + "execution_count": 175, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "mapper([emb_sca, emb_vec])" + ] + }, + { + "cell_type": "code", + "execution_count": 143, + "metadata": {}, + "outputs": [], + "source": [ + "from torch_scatter import scatter_add, scatter_sum" + ] + }, + { + "cell_type": "code", + "execution_count": 145, + "metadata": {}, + "outputs": [], + "source": [ + "a = scatter_sum((node_sca_hid * edge_vec_hid + node_vec_hid*edge_sca_hid)*alpha_vec.unsqueeze(-1).unsqueeze(-1), edge_raw, dim=0)" + ] + }, + { + "cell_type": "code", + "execution_count": 146, + "metadata": {}, + "outputs": [], + "source": [ + "b = scatter_add((node_sca_hid * edge_vec_hid + node_vec_hid*edge_sca_hid)*alpha_vec.unsqueeze(-1).unsqueeze(-1), edge_raw, dim=0)" + ] + }, + { + "cell_type": "code", + "execution_count": 121, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([297, 16, 3])" + ] + }, + "execution_count": 121, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "out.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 116, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([7128])" + ] + }, + "execution_count": 116, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "alpha_vec.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 114, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([297, 16, 3])" + ] + }, + "execution_count": 114, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "scatter_add(out, edge_col, dim=0)" + ] + }, + { + "cell_type": "code", + "execution_count": 103, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([7128, 16, 3])" + ] + }, + "execution_count": 103, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "(node_sca_hid * edge_vec_hid).shape" + ] + }, + { + "cell_type": "code", + "execution_count": 95, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([7128, 24, 3])" + ] + }, + "execution_count": 95, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vec_edge_vec_net(edge_vec).shape" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "class AtomEmbedding(Module):\n", + " def __init__(self, in_scalar, in_vector,\n", + " out_scalar, out_vector, vector_normalizer=20.):\n", + " super().__init__()\n", + " assert in_vector == 1\n", + " self.in_scalar = in_scalar\n", + " self.vector_normalizer = vector_normalizer\n", + " self.emb_sca = Linear(in_scalar, out_scalar)\n", + " self.emb_vec = Linear(in_vector, out_vector)\n", + "\n", + " def forward(self, scalar_input, vector_input):\n", + " vector_input = vector_input / self.vector_normalizer\n", + " assert vector_input.shape[1:] == (3, ), 'Not support. Only one vector can be input'\n", + " sca_emb = self.emb_sca(scalar_input[:, :self.in_scalar]) # b, f -> b, f'\n", + " vec_emb = vector_input.unsqueeze(-1) # b, 3 -> b, 3, 1\n", + " vec_emb = self.emb_vec(vec_emb).transpose(1, -1) # b, 1, 3 -> b, f', 3\n", + " return sca_emb, vec_emb" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## atom embedding" + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": {}, + "outputs": [], + "source": [ + "emb_vec = nn.Linear(1, 10)" + ] + }, + { + "cell_type": "code", + "execution_count": 29, + "metadata": {}, + "outputs": [], + "source": [ + " def forward(self, scalar_input, vector_input):\n", + " vector_input = vector_input / self.vector_normalizer\n", + " assert vector_input.shape[1:] == (3, ), 'Not support. Only one vector can be input'\n", + " sca_emb = self.emb_sca(scalar_input[:, :self.in_scalar]) # b, f -> b, f'\n", + " vec_emb = vector_input.unsqueeze(-1) # b, 3 -> b, 3, 1\n", + " vec_emb = self.emb_vec(vec_emb).transpose(1, -1) # b, 1, 3 -> b, f', 3\n", + " return sca_emb, vec_emb" + ] + }, + { + "cell_type": "code", + "execution_count": 30, + "metadata": {}, + "outputs": [], + "source": [ + "vec_emb = pos.unsqueeze(-1)" + ] + }, + { + "cell_type": "code", + "execution_count": 34, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([276, 10, 3])" + ] + }, + "execution_count": 34, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "emb_vec(vec_emb).transpose(1, -1).shape" + ] + }, + { + "cell_type": "code", + "execution_count": 35, + "metadata": {}, + "outputs": [], + "source": [ + "test_net = VNLinear(1,10)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "class VNLinear(nn.Module):\n", + " def __init__(self, in_channels, out_channels, *args, **kwargs):\n", + " super(VNLinear, self).__init__()\n", + " self.map_to_feat = nn.Linear(in_channels, out_channels, *args, **kwargs)\n", + " \n", + " def forward(self, x):\n", + " '''\n", + " x: point features of shape [B, N_samples, N_feat, 3]\n", + " '''\n", + " x_out = self.map_to_feat(x.transpose(-2,-1)).transpose(-2,-1)\n", + " return x_out" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": {}, + "outputs": [], + "source": [ + "vec = pos.unsqueeze(-1)" + ] + }, + { + "cell_type": "code", + "execution_count": 54, + "metadata": {}, + "outputs": [], + "source": [ + "vec2 = torch.cat([vec,vec], dim=-1)" + ] + }, + { + "cell_type": "code", + "execution_count": 52, + "metadata": {}, + "outputs": [], + "source": [ + "test_net2 = nn.Linear(2,10)" + ] + }, + { + "cell_type": "code", + "execution_count": 61, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([276, 2, 3])" + ] + }, + "execution_count": 61, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vec2.transpose(-2,-1).shape" + ] + }, + { + "cell_type": "code", + "execution_count": 62, + "metadata": {}, + "outputs": [], + "source": [ + "a = vec2.transpose(-2,-1)" + ] + }, + { + "cell_type": "code", + "execution_count": 73, + "metadata": {}, + "outputs": [], + "source": [ + "class GVP(nn.Module):\n", + " '''\n", + " Geometric Vector Perceptron. See manuscript and README.md\n", + " for more details.\n", + " \n", + " :param in_dims: tuple (n_scalar, n_vector)\n", + " :param out_dims: tuple (n_scalar, n_vector)\n", + " :param h_dim: intermediate number of vector channels, optional\n", + " :param activations: tuple of functions (scalar_act, vector_act)\n", + " :param vector_gate: whether to use vector gating.\n", + " (vector_act will be used as sigma^+ in vector gating if `True`)\n", + " '''\n", + " def __init__(self, in_dims, out_dims, h_dim=None,\n", + " activations=(F.relu, torch.sigmoid), vector_gate=False):\n", + " super(GVP, self).__init__()\n", + " self.si, self.vi = in_dims\n", + " self.so, self.vo = out_dims\n", + " self.vector_gate = vector_gate\n", + " if self.vi: \n", + " self.h_dim = h_dim or max(self.vi, self.vo) \n", + " self.wh = nn.Linear(self.vi, self.h_dim, bias=False)\n", + " self.ws = nn.Linear(self.h_dim + self.si, self.so)\n", + " if self.vo:\n", + " self.wv = nn.Linear(self.h_dim, self.vo, bias=False)\n", + " if self.vector_gate: self.wsv = nn.Linear(self.so, self.vo)\n", + " else:\n", + " self.ws = nn.Linear(self.si, self.so)\n", + " \n", + " self.scalar_act, self.vector_act = activations\n", + " self.dummy_param = nn.Parameter(torch.empty(0))\n", + " \n", + " def forward(self, x):\n", + " '''\n", + " :param x: tuple (s, V) of `torch.Tensor`, \n", + " or (if vectors_in is 0), a single `torch.Tensor`\n", + " :return: tuple (s, V) of `torch.Tensor`,\n", + " or (if vectors_out is 0), a single `torch.Tensor`\n", + " '''\n", + " if self.vi:\n", + " s, v = x\n", + " v = torch.transpose(v, -1, -2)\n", + " vh = self.wh(v) \n", + " vn = _norm_no_nan(vh, axis=-2)\n", + " s = self.ws(torch.cat([s, vn], -1))\n", + " if self.vo: \n", + " v = self.wv(vh) \n", + " v = torch.transpose(v, -1, -2)\n", + " if self.vector_gate: \n", + " if self.vector_act:\n", + " gate = self.wsv(self.vector_act(s))\n", + " else:\n", + " gate = self.wsv(s)\n", + " v = v * torch.sigmoid(gate).unsqueeze(-1)\n", + " elif self.vector_act:\n", + " v = v * self.vector_act(\n", + " _norm_no_nan(v, axis=-1, keepdims=True))\n", + " else:\n", + " s = self.ws(x)\n", + " if self.vo:\n", + " v = torch.zeros(s.shape[0], self.vo, 3,\n", + " device=self.dummy_param.device)\n", + " if self.scalar_act:\n", + " s = self.scalar_act(s)\n", + " \n", + " return (s, v) if self.vo else s" + ] + }, + { + "cell_type": "code", + "execution_count": 76, + "metadata": {}, + "outputs": [], + "source": [ + "sca = pos" + ] + }, + { + "cell_type": "code", + "execution_count": 78, + "metadata": {}, + "outputs": [], + "source": [ + "test = GVP(in_dims=(3,2),out_dims=(6,4))" + ] + }, + { + "cell_type": "code", + "execution_count": 103, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([276, 3, 2])" + ] + }, + "execution_count": 103, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vec2.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 88, + "metadata": {}, + "outputs": [], + "source": [ + "vec2_trans = torch.transpose(vec2, -1, -2)" + ] + }, + { + "cell_type": "code", + "execution_count": 93, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([276, 2, 3])" + ] + }, + "execution_count": 93, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vec2_trans.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 90, + "metadata": {}, + "outputs": [], + "source": [ + "wh = nn.Linear(2, 10, bias=False)" + ] + }, + { + "cell_type": "code", + "execution_count": 98, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([276, 3, 2])" + ] + }, + "execution_count": 98, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vec2.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 99, + "metadata": {}, + "outputs": [], + "source": [ + "vh = wh(vec2) " + ] + }, + { + "cell_type": "code", + "execution_count": 100, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([276, 3, 10])" + ] + }, + "execution_count": 100, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vh.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([6624, 16])" + ] + }, + "execution_count": 13, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "alpha_sca.shape" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3.9.15 ('carbon')", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.15" + }, + "orig_nbformat": 4, + "vscode": { + "interpreter": { + "hash": "8cb457098628399098f8244ea6d862b61e5b409c4fe20c91d3202c562013c713" + } + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/tmp/geodesic_gnn.ipynb b/tmp/geodesic_gnn.ipynb new file mode 100644 index 0000000..7bba8e3 --- /dev/null +++ b/tmp/geodesic_gnn.ipynb @@ -0,0 +1,1375 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import shutil\n", + "import argparse\n", + "from tqdm.auto import tqdm\n", + "import torch\n", + "from torch.nn.utils import clip_grad_norm_\n", + "# import torch_geometric\n", + "# assert not torch_geometric.__version__.startswith('2'), 'Please use torch_geometric lower than version 2.0.0'\n", + "from torch_geometric.loader import DataLoader\n", + "\n", + "from models.surfgen import SurfGen\n", + "from utils.datasets import *\n", + "from utils.transforms import *\n", + "from utils.misc import *\n", + "from utils.train import *\n", + "from utils.datasets.surfdata import SurfGenDataset\n", + "from time import time\n", + "from utils.train import get_model_loss\n" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[2023-03-15 08:13:32,270::train::INFO] Namespace(config='/home/haotian/Molecule_Generation/SurfGen/configs/train_surf.yml', device='cpu', logdir='/home/haotian/Molecule_Generation/SurfGen/logs')\n", + "[2023-03-15 08:13:32,270::train::INFO] {'model': {'vn': 'vn', 'hidden_channels': 256, 'hidden_channels_vec': 64, 'encoder': {'name': 'cftfm', 'hidden_channels': 256, 'hidden_channels_vec': 64, 'edge_channels': 64, 'key_channels': 128, 'num_heads': 4, 'num_interactions': 6, 'cutoff': 10.0, 'knn': 24}, 'field': {'name': 'classifier', 'num_filters': 128, 'num_filters_vec': 32, 'edge_channels': 64, 'num_heads': 4, 'cutoff': 10.0, 'knn': 24}, 'position': {'num_filters': 128, 'n_component': 3}}, 'train': {'save': True, 'seed': 2021, 'use_apex': False, 'batch_size': 16, 'num_workers': 16, 'pin_memory': True, 'max_iters': 500000, 'val_freq': 5000, 'pos_noise_std': 0.1, 'max_grad_norm': 100.0, 'resume_train': False, 'ckpt_name': 'None', 'start_epoch': 'None', 'optimizer': {'type': 'adam', 'lr': 0.0002, 'weight_decay': 0, 'beta1': 0.99, 'beta2': 0.999}, 'scheduler': {'type': 'plateau', 'factor': 0.6, 'patience': 8, 'min_lr': 1e-05}, 'transform': {'mask': {'type': 'mixed', 'min_ratio': 0.0, 'max_ratio': 1.1, 'min_num_masked': 1, 'min_num_unmasked': 0, 'p_random': 0.15, 'p_bfs': 0.6, 'p_invbfs': 0.25}, 'contrastive': {'num_real': 20, 'num_fake': 20, 'pos_real_std': 0.05, 'pos_fake_std': 2.0}, 'edgesampler': {'k': 8}}}, 'dataset': {'name': 'pl', 'path': '/home/haotian/Molecule_Generation/SurfGen/data/crossdocked_pocket10', 'split': '/home/haotian/Molecule_Generation/SurfGen/data/split_by_name.pt'}}\n" + ] + } + ], + "source": [ + "parser = argparse.ArgumentParser()\n", + "parser.add_argument('--config', type=str, default='/home/haotian/molecules_confs/Protein_test/Pocket2Mol-main/configs/train.yml')\n", + "parser.add_argument('--device', type=str, default='cpu')\n", + "parser.add_argument('--logdir', type=str, default='/home/haotian/molecules_confs/Protein_test/Pocket2Mol-main/logs')\n", + "args = parser.parse_args([])\n", + "base_path = '/home/haotian/Molecule_Generation/SurfGen'\n", + "args.config = os.path.join(base_path, 'configs/train_surf.yml')\n", + "args.logdir = os.path.join(base_path, 'logs')\n", + "config = load_config(args.config)\n", + "config_name = os.path.basename(args.config)[:os.path.basename(args.config).rfind('.')]\n", + "seed_all(config.train.seed)\n", + "config.dataset.path = os.path.join(base_path, 'data/crossdocked_pocket10')\n", + "config.dataset.split = os.path.join(base_path, 'data/split_by_name.pt')\n", + "log_dir = get_new_log_dir(args.logdir, prefix=config_name)\n", + "ckpt_dir = os.path.join(log_dir, 'checkpoints')\n", + "os.makedirs(ckpt_dir, exist_ok=True)\n", + "logger = get_logger('train', log_dir)\n", + "logger.info(args)\n", + "logger.info(config)" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "protein_featurizer = FeaturizeProteinAtom()\n", + "ligand_featurizer = FeaturizeLigandAtom()\n", + "masking = get_mask(config.train.transform.mask)\n", + "composer = AtomComposer(protein_featurizer.feature_dim, ligand_featurizer.feature_dim, config.model.encoder.knn)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "edge_sampler = EdgeSample(config.train.transform.edgesampler)\n", + "cfg_ctr = config.train.transform.contrastive\n", + "contrastive_sampler = ContrastiveSample(cfg_ctr.num_real, cfg_ctr.num_fake, cfg_ctr.pos_real_std, cfg_ctr.pos_fake_std, config.model.field.knn)\n", + "transform = Compose([\n", + " RefineData(),\n", + " LigandCountNeighbors(),\n", + " protein_featurizer,\n", + " ligand_featurizer,\n", + " masking,\n", + " composer,\n", + "\n", + " FocalBuilder(),\n", + " edge_sampler,\n", + " contrastive_sampler,\n", + "])\n", + "\n", + "dataset, subsets = get_dataset(\n", + " config = config.dataset,\n", + " transform = transform,\n", + ")\n", + "dataset, subsets = get_dataset(\n", + " config = config.dataset,\n", + " transform = transform,\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [], + "source": [ + "import networkx as nx\n", + "from scipy.spatial import distance_matrix\n", + "from utils.protein_ligand import parse_sdf_file\n", + "from utils.surface import geodesic_matrix, read_ply_geom, dst2knn_graph\n", + "from torch_geometric.transforms import FaceToEdge\n", + "from torch_geometric.utils import geodesic_distance\n", + "from torch_geometric.data import Data" + ] + }, + { + "cell_type": "code", + "execution_count": 172, + "metadata": {}, + "outputs": [], + "source": [ + "sdf_file = './covid_19/3cl_ligand.sdf'\n", + "surf_file = './covid_19/3cl_pocket_8.0_res_1.5.ply'\n", + "data = read_ply_geom(surf_file,read_face=True)\n", + "data = FaceToEdge()(data)\n", + "gds_mat = geodesic_matrix(data.pos,data.edge_index)\n", + "data.gds_mat = gds_mat" + ] + }, + { + "cell_type": "code", + "execution_count": 212, + "metadata": {}, + "outputs": [], + "source": [ + "def dst2knnedge(dst_mat, num_knn=24, self_loop=False):\n", + " knn_edge_index_src = []\n", + " knn_edge_index_tgt = []\n", + " knn_edge_dist = []\n", + " num_nodes = dst_mat.shape[0]\n", + " for node_idx in range(num_nodes):\n", + " knn_edge_index_src.extend([node_idx]*num_knn)\n", + " \n", + " if self_loop:\n", + " knn_edge_index_tgt.extend(np.argsort(dst_mat[node_idx])[:num_knn])\n", + " knn_edge_dist.extend(np.sort(dst_mat[node_idx])[:num_knn])\n", + " else:\n", + " knn_edge_index_tgt.extend(np.argsort(dst_mat[node_idx])[1:num_knn+1])\n", + " knn_edge_dist.extend(np.sort(dst_mat[node_idx])[1:num_knn+1])\n", + "\n", + " return torch.tensor(np.array([knn_edge_index_src,knn_edge_index_tgt])), torch.tensor(np.array(knn_edge_dist,dtype=np.float32))" + ] + }, + { + "cell_type": "code", + "execution_count": 213, + "metadata": {}, + "outputs": [], + "source": [ + "gds_knn_edge_index, gds_knn_edge_dist = dst2knn_graph(data.gds_mat, num_knn=12)" + ] + }, + { + "cell_type": "code", + "execution_count": 214, + "metadata": {}, + "outputs": [], + "source": [ + "tri_edge_index = data.edge_index" + ] + }, + { + "cell_type": "code", + "execution_count": 253, + "metadata": {}, + "outputs": [], + "source": [ + "num_nodes = data.x.shape[0]" + ] + }, + { + "cell_type": "code", + "execution_count": 268, + "metadata": {}, + "outputs": [], + "source": [ + "def gds_edge_process(tri_edge_index,gds_knn_edge_index,num_nodes):\n", + " id_tri_edge = tri_edge_index[0] * num_nodes + tri_edge_index[1]\n", + " id_gds_knn_edge = gds_knn_edge_index[0] * num_nodes + gds_knn_edge_index[1]\n", + " idx_edge = [torch.nonzero(id_gds_knn_edge == id_) for id_ in id_tri_edge]\n", + " idx_edge = torch.tensor([a.squeeze() if len(a) > 0 else torch.tensor(-1) for a in idx_edge], dtype=torch.long)\n", + " compose_gds_edge_type = torch.zeros(len(gds_knn_edge_index[0]), dtype=torch.long) \n", + " compose_gds_edge_type[idx_edge[idx_edge>=0]] = torch.ones_like(idx_edge[idx_edge>=0])\n", + " gds_edge_sca = F.one_hot(compose_gds_edge_type)\n", + " return gds_edge_sca" + ] + }, + { + "cell_type": "code", + "execution_count": 269, + "metadata": {}, + "outputs": [], + "source": [ + "gds_edge_sca = gds_edge_process(tri_edge_index, gds_knn_edge_index, num_nodes=num_nodes)" + ] + }, + { + "cell_type": "code", + "execution_count": 270, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([[0, 1],\n", + " [0, 1],\n", + " [0, 1],\n", + " ...,\n", + " [1, 0],\n", + " [1, 0],\n", + " [1, 0]])" + ] + }, + "execution_count": 270, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "gds_edge_sca" + ] + }, + { + "cell_type": "code", + "execution_count": 133, + "metadata": {}, + "outputs": [], + "source": [ + "import torch.nn as nn" + ] + }, + { + "cell_type": "code", + "execution_count": 275, + "metadata": {}, + "outputs": [], + "source": [ + "from models.common import GaussianSmearing" + ] + }, + { + "cell_type": "code", + "execution_count": 304, + "metadata": {}, + "outputs": [], + "source": [ + "edge_channels = 6\n", + "edge_hidden = 16\n", + "num_edge_types = 2\n", + "cutoff = 10.\n", + "distance_expansion = GaussianSmearing(stop=cutoff, num_gaussians=edge_channels - num_edge_types)" + ] + }, + { + "cell_type": "code", + "execution_count": 284, + "metadata": {}, + "outputs": [], + "source": [ + "gds_edge_sca = gds_edge_sca.float()" + ] + }, + { + "cell_type": "code", + "execution_count": 309, + "metadata": {}, + "outputs": [], + "source": [ + "geo_edge_sca = torch.cat([distance_expansion(gds_knn_edge_dist), gds_edge_sca], dim=-1)" + ] + }, + { + "cell_type": "code", + "execution_count": 310, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([2388, 6])" + ] + }, + "execution_count": 310, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "geo_edge_sca.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 315, + "metadata": {}, + "outputs": [], + "source": [ + "edge_SL = nn.Linear(in_features=edge_channels,out_features=edge_hidden)\n", + "edge_sca_feat = edge_SL(geo_edge_sca)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### vector mapping" + ] + }, + { + "cell_type": "code", + "execution_count": 329, + "metadata": {}, + "outputs": [], + "source": [ + "edge_vec = (data.pos[gds_knn_edge_index[0]] -data.pos[gds_knn_edge_index[1]]).T" + ] + }, + { + "cell_type": "code", + "execution_count": 403, + "metadata": {}, + "outputs": [], + "source": [ + "from models.invariant import VNLeakyReLU, VNLinear, GVPerceptronVN" + ] + }, + { + "cell_type": "code", + "execution_count": 327, + "metadata": {}, + "outputs": [], + "source": [ + "VN_node = VNLinear(in_channels=4, out_channels=8)\n", + "VN_edge = VNLinear(in_channels=3, out_channels=6)" + ] + }, + { + "cell_type": "code", + "execution_count": 331, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([6, 2388])" + ] + }, + "execution_count": 331, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "VN_edge(edge_vec)" + ] + }, + { + "cell_type": "code", + "execution_count": 332, + "metadata": {}, + "outputs": [], + "source": [ + "from torch.nn import Module" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# 初始node_sca dim=4, edge_sca_dim=6\n", + "# node_vec_dim = 3, edge_vec_dim = 3 \n", + "class Geodesic_Message(Module):\n", + " def __init__(self, node_sca_dim, node_vec_dim, edge_sca_dim, edge_vec_dim, out_sca, out_vec, cutoff=10.):\n", + " super().__init__()\n", + " edge_sca_sca = nn.Linear(edge_sca_dim, out_sca)\n", + " \n", + " edge_sca_vec = nn.Linear(edge_sca_dim, out_sca)\n", + " node_sca_vec = nn.Linear(node_sca_dim, out_sca)\n", + " edge_vec_vec = VNLinear(edge_vec_dim, out_vec)\n", + " node_vec_vec = VNLinear(node_vec_dim, out_vec)\n", + " \n", + " encoder = GVPerceptronVN()\n", + " \n", + " def forward(node_feats, edge_feats, edge_index):\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": 390, + "metadata": {}, + "outputs": [], + "source": [ + "node_sca_dim = 4\n", + "node_vec_dim = 3\n", + "edge_sca_dim = 6\n", + "edge_vec_dim = 3\n", + "out_sca = 16\n", + "out_vec = 16\n", + "node_dim = 4\n", + "\n", + "edge_sca_sca = nn.Linear(edge_sca_dim, node_dim)\n", + "\n", + "edge_sca_vec = nn.Linear(edge_sca_dim, out_sca)\n", + "node_sca_vec = nn.Linear(node_sca_dim, out_sca)\n", + "edge_vec_vec = VNLinear(edge_vec_dim, out_vec)\n", + "node_vec_vec = VNLinear(node_vec_dim, out_vec)" + ] + }, + { + "cell_type": "code", + "execution_count": 422, + "metadata": {}, + "outputs": [], + "source": [ + "encoder = GVPerceptronVN(node_dim,out_vec,out_sca,out_sca)" + ] + }, + { + "cell_type": "code", + "execution_count": 385, + "metadata": {}, + "outputs": [], + "source": [ + "node_feats = (data.x, data.pos.reshape(-1,3,1)) \n", + "edge_feats = (geo_edge_sca, edge_vec.reshape(-1,3,1))" + ] + }, + { + "cell_type": "code", + "execution_count": 340, + "metadata": {}, + "outputs": [], + "source": [ + "edge_index = gds_knn_edge_index" + ] + }, + { + "cell_type": "code", + "execution_count": 356, + "metadata": {}, + "outputs": [], + "source": [ + "edge_index_raw = edge_index[0]" + ] + }, + { + "cell_type": "code", + "execution_count": 414, + "metadata": {}, + "outputs": [], + "source": [ + "msg_sca_emb = node_feats[0][edge_index_raw] * edge_sca_sca(edge_feats[0])" + ] + }, + { + "cell_type": "code", + "execution_count": 396, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([2388, 16, 1])" + ] + }, + "execution_count": 396, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "edge_sca_vec(edge_feats[0]).unsqueeze(-1).shape" + ] + }, + { + "cell_type": "code", + "execution_count": 415, + "metadata": {}, + "outputs": [], + "source": [ + "msg_vec_emb1 = node_vec_vec(node_feats[1])[edge_index_raw] * edge_sca_vec(edge_feats[0]).unsqueeze(-1)\n", + "msg_vec_emb2 = node_sca_vec(node_feats[0])[edge_index_raw].unsqueeze(-1) * edge_vec_vec(edge_feats[1])\n", + "msg_vec_emb = msg_vec_emb1 + msg_vec_emb2" + ] + }, + { + "cell_type": "code", + "execution_count": 406, + "metadata": {}, + "outputs": [], + "source": [ + "from torch_scatter import scatter_sum" + ] + }, + { + "cell_type": "code", + "execution_count": 416, + "metadata": {}, + "outputs": [], + "source": [ + "num_nodes = node_feats[0].shape[0]\n", + "aggr_msg_sca = scatter_sum(msg_sca_emb, edge_index_raw, dim=0, dim_size=num_nodes)" + ] + }, + { + "cell_type": "code", + "execution_count": 417, + "metadata": {}, + "outputs": [], + "source": [ + "aggr_msg_vec = scatter_sum(msg_vec_emb, edge_index_raw, dim=0, dim_size=num_nodes)" + ] + }, + { + "cell_type": "code", + "execution_count": 420, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([199, 4])" + ] + }, + "execution_count": 420, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "aggr_msg_sca.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 419, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([199, 16, 1])" + ] + }, + "execution_count": 419, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "aggr_msg_vec.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 424, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([[26.2894, -0.3607, 55.4214, ..., 10.8450, 29.5320, 44.2554],\n", + " [29.4692, -0.4008, 47.9377, ..., 8.7002, 22.9243, 34.3272],\n", + " [23.5407, -0.4631, 45.5106, ..., 16.0130, 26.1938, 48.2630],\n", + " ...,\n", + " [26.4618, -0.3660, 59.3455, ..., 6.3887, 29.1326, 34.0420],\n", + " [28.3861, -0.3764, 59.3625, ..., 7.4963, 30.8525, 35.3171],\n", + " [26.9196, -0.3668, 59.2715, ..., 6.5670, 29.5021, 34.1910]],\n", + " grad_fn=)" + ] + }, + "execution_count": 424, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "encoder((aggr_msg_sca,aggr_msg_vec))[0]" + ] + }, + { + "cell_type": "code", + "execution_count": 409, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([199, 16, 1])" + ] + }, + "execution_count": 409, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "aggr_msg_sca.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 410, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([199, 16, 1])" + ] + }, + "execution_count": 410, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "aggr_msg_vec.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 387, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([2388, 16, 1])" + ] + }, + "execution_count": 387, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "node_vec_vec(node_feats[1])[edge_index_raw].shape" + ] + }, + { + "cell_type": "code", + "execution_count": 389, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([2388, 32])" + ] + }, + "execution_count": 389, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "edge_sca_vec(edge_feats[0]).shape" + ] + }, + { + "cell_type": "code", + "execution_count": 375, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([2388, 4])" + ] + }, + "execution_count": 375, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "msg_sca_emb.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 376, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([199, 1, 3])" + ] + }, + "execution_count": 376, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "node_feats[1].shape" + ] + }, + { + "cell_type": "code", + "execution_count": 377, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "VNLinear(\n", + " (map_to_feat): Linear(in_features=3, out_features=16, bias=True)\n", + ")" + ] + }, + "execution_count": 377, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "node_vec_vec" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 348, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([2388, 32])" + ] + }, + "execution_count": 348, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "edge_sca_sca(edge_feats[0]).shape" + ] + }, + { + "cell_type": "code", + "execution_count": 350, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([2388, 4])" + ] + }, + "execution_count": 350, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "node_feats[0][edge_index[0]].shape" + ] + }, + { + "cell_type": "code", + "execution_count": 352, + "metadata": {}, + "outputs": [ + { + "ename": "RuntimeError", + "evalue": "The size of tensor a (4) must match the size of tensor b (32) at non-singleton dimension 1", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mRuntimeError\u001b[0m Traceback (most recent call last)", + "\u001b[1;32m/home/haotian/Molecule_Generation/SurfGen_release/geodesic_gnn.ipynb Cell 34\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0m node_feats[\u001b[39m0\u001b[39;49m][edge_index[\u001b[39m0\u001b[39;49m]] \u001b[39m+\u001b[39;49m edge_sca_sca(edge_feats[\u001b[39m0\u001b[39;49m])\n", + "\u001b[0;31mRuntimeError\u001b[0m: The size of tensor a (4) must match the size of tensor b (32) at non-singleton dimension 1" + ] + } + ], + "source": [ + "node_feats[0][edge_index[0]] edge_sca_sca(edge_feats[0])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "for batch in val_loader:\n", + " break" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "surf_feature = batch.protein_surf_feature\n", + "surf_pos = batch.protein_pos" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Num of parameters is 37.06M\n" + ] + } + ], + "source": [ + "model = SurfGen(\n", + " config.model, \n", + " num_classes = contrastive_sampler.num_elements,\n", + " num_bond_types = edge_sampler.num_bond_types,\n", + " protein_atom_feature_dim = protein_featurizer.feature_dim,\n", + " ligand_atom_feature_dim = ligand_featurizer.feature_dim,\n", + ").to(args.device)\n", + "print('Num of parameters is {0:.4}M'.format(np.sum([p.numel() for p in model.parameters()]) /100000 ))\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def embed_compose(compose_feature, compose_pos, idx_ligand, idx_protein,\n", + " ligand_atom_emb, protein_atom_emb,\n", + " emb_dim):\n", + "\n", + " h_ligand = ligand_atom_emb(compose_feature[idx_ligand], compose_pos[idx_ligand])\n", + " h_protein = protein_atom_emb(compose_feature[idx_protein], compose_pos[idx_protein])\n", + " \n", + " h_sca = torch.zeros([len(compose_pos), emb_dim[0]],).to(h_ligand[0])\n", + " h_vec = torch.zeros([len(compose_pos), emb_dim[1], 3],).to(h_ligand[1])\n", + " h_sca[idx_ligand], h_sca[idx_protein] = h_ligand[0], h_protein[0]\n", + " h_vec[idx_ligand], h_vec[idx_protein] = h_ligand[1], h_protein[1]\n", + " return [h_sca, h_vec]\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "compose_feature = batch.compose_feature.float()\n", + "compose_pos = batch.compose_pos\n", + "idx_ligand = batch.idx_ligand_ctx_in_compose\n", + "idx_protein = batch.idx_protein_in_compose\n", + "\n", + "h_compose = embed_compose(compose_feature, compose_pos, idx_ligand, idx_protein,\n", + " model.ligand_atom_emb, model.protein_atom_emb, model.emb_dim)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "compose_knn_edge_index = batch.compose_knn_edge_index\n", + "compose_knn_edge_feature = batch.compose_knn_edge_feature" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([[ 0, 0, 0, ..., 3923, 3923, 3923],\n", + " [ 2, 240, 1, ..., 3800, 3785, 3872]])" + ] + }, + "execution_count": 27, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "compose_knn_edge_index" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "data = train_set[100]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pos = data.compose_pos\n", + "dis_mat = distance_matrix(pos, pos)\n", + "src, tgt = dst2knn_graph(dis_mat)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([True, True, True, ..., True, True, True])" + ] + }, + "execution_count": 97, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "torch.tensor(tgt) == data.compose_knn_edge_index[1]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([[ 0, 0, 0, ..., 188, 188, 188],\n", + " [ 6, 56, 10, ..., 157, 54, 8]])" + ] + }, + "execution_count": 94, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "data.compose_knn_edge_index" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([[0, 0, 1, 0],\n", + " [0, 1, 0, 0],\n", + " [0, 1, 0, 0],\n", + " ...,\n", + " [1, 0, 0, 0],\n", + " [1, 0, 0, 0],\n", + " [1, 0, 0, 0]])" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "data.compose_knn_edge_feature" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "compose_knn_edge_feature = torch.cat([\n", + " torch.ones([len(data.compose_knn_edge_index[0]), 1], dtype=torch.long),\n", + " torch.zeros([len(data.compose_knn_edge_index[0]), 3], dtype=torch.long),\n", + "], dim=-1) " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([[1, 0, 0, 0],\n", + " [1, 0, 0, 0],\n", + " [1, 0, 0, 0],\n", + " ...,\n", + " [1, 0, 0, 0],\n", + " [1, 0, 0, 0],\n", + " [1, 0, 0, 0]])" + ] + }, + "execution_count": 37, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "compose_knn_edge_feature" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "knn=24\n", + "len_ligand_ctx = len(data.ligand_context_pos)\n", + "len_compose = len_ligand_ctx + len(data.protein_pos)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "14" + ] + }, + "execution_count": 46, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "len_ligand_ctx" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "188" + ] + }, + "execution_count": 45, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "len_compose" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([2, 4512])" + ] + }, + "execution_count": 48, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "data.compose_knn_edge_index.shape" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "id_ligand_ctx_edge = data.ligand_context_bond_index[0] * len_compose + data.ligand_context_bond_index[1]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([ 564, 3, 2, 1, 376, 382, 1130, 1136, 1510, 1509, 948, 949,\n", + " 941, 1697, 1702, 1703, 1889, 1887, 1326, 1320, 759, 753, 188, 193,\n", + " 192, 2077, 2081, 2080, 2455, 2267])" + ] + }, + "execution_count": 59, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "id_ligand_ctx_edge" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([ 3, 2, 1, 6, 4, 5, 88, 74, 67, 182, 8, 150,\n", + " 163, 128, 81, 118, 101, 160, 176, 91, 183, 159, 7, 153,\n", + " 192, 193, 188, 191, 195, 190, 196, 316, 197, 194, 198, 347,\n", + " 306, 341, 262, 365, 331, 338, 255, 348, 364, 269, 351, 251,\n", + " 376, 382, 477, 379, 464, 384, 467, 377, 443, 403, 381, 552,\n", + " 558, 397, 531, 559, 504, 450, 526, 539, 380, 495, 431, 457,\n", + " 564, 727, 746, 645, 566, 565, 714, 652, 724, 568, 638, 682,\n", + " 631, 570, 569, 717, 655, 692, 665, 572, 747, 723, 571, 707,\n", + " 753, 759, 905, 895, 762, 757, 752, 911, 878, 870, 755, 761,\n", + " 912, 929, 880, 790, 826, 833, 902, 754, 904, 760, 915, 805,\n", + " 948, 941, 949, 1068, 946, 950, 944, 940, 951, 942, 947, 995,\n", + " 975, 952, 1116, 953, 1117, 1099, 1067, 1003, 943, 1094, 977, 1014,\n", + " 1130, 1136, 1149, 1155, 1304, 1128, 1133, 1229, 1183, 1129, 1195, 1247,\n", + " 1219, 1270, 1256, 1163, 1283, 1311, 1216, 1165, 1131, 1137, 1202, 1191,\n", + " 1320, 1326, 1442, 1469, 1317, 1325, 1459, 1475, 1354, 1468, 1348, 1321,\n", + " 1369, 1493, 1503, 1434, 1444, 1316, 1327, 1476, 1408, 1324, 1319, 1470,\n", + " 1509, 1510, 1559, 1506, 1680, 1505, 1539, 1513, 1525, 1632, 1504, 1646,\n", + " 1623, 1515, 1516, 1517, 1531, 1541, 1571, 1563, 1530, 1605, 1567, 1508,\n", + " 1702, 1697, 1703, 1699, 1704, 1705, 1700, 1693, 1696, 1820, 1879, 1727,\n", + " 1819, 1869, 1809, 1747, 1851, 1846, 1698, 1844, 1692, 1751, 1868, 1755,\n", + " 1887, 1889, 1884, 1885, 1891, 2067, 1881, 2032, 1912, 2006, 2039, 2057,\n", + " 2033, 2023, 2008, 1892, 1893, 1997, 1918, 1933, 1972, 1888, 2007, 2034,\n", + " 2080, 2081, 2077, 2078, 2073, 2102, 2205, 2127, 2185, 2103, 2123, 2076,\n", + " 2195, 2087, 2230, 2255, 2094, 2247, 2222, 2196, 2075, 2239, 2101, 2069,\n", + " 2267, 2269, 2265, 2373, 2290, 2289, 2311, 2282, 2261, 2264, 2396, 2410,\n", + " 2393, 2315, 2359, 2266, 2293, 2275, 2316, 2291, 2387, 2363, 2443, 2297,\n", + " 2455, 2503, 2479, 2463, 2456, 2571, 2478, 2499, 2453, 2606, 2615, 2581,\n", + " 2623, 2449, 2452, 2470, 2454, 2572, 2620, 2586, 2621, 2619, 2584, 2561])" + ] + }, + "execution_count": 57, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "data.compose_knn_edge_index[0, :len_ligand_ctx*knn] * len_compose + data.compose_knn_edge_index[1, :len_ligand_ctx*knn]\n", + "#前半段是ligand node(knn个)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "id_compose_edge = data.compose_knn_edge_index[0, :len_ligand_ctx*knn] * len_compose + data.compose_knn_edge_index[1, :len_ligand_ctx*knn]\n", + "id_ligand_ctx_edge = data.ligand_context_bond_index[0] * len_compose + data.ligand_context_bond_index[1]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([ 3, 0, 0, 0, 2, 2, 6, 6, 8, 8, 5, 5, 5, 9, 9, 9, 10, 10,\n", + " 7, 7, 4, 4, 1, 1, 1, 11, 11, 11, 13, 12])" + ] + }, + "execution_count": 54, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "data.ligand_context_bond_index[0]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "id_compose_edge = data.compose_knn_edge_index[0, :len_ligand_ctx*knn] * len_compose + data.compose_knn_edge_index[1, :len_ligand_ctx*knn]\n", + "id_ligand_ctx_edge = data.ligand_context_bond_index[0] * len_compose + data.ligand_context_bond_index[1]\n", + "idx_edge = [torch.nonzero(id_compose_edge == id_) for id_ in id_ligand_ctx_edge]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([[72]])" + ] + }, + "execution_count": 71, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "torch.nonzero(id_ligand_ctx_edge[0] == id_compose_edge)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "idx_edge = torch.tensor([a.squeeze() if len(a) > 0 else torch.tensor(-1) for a in idx_edge], dtype=torch.long)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([ 72, 0, 1, 2, 48, 49, 144, 145, 193, 192, 120, 122, 121, 217,\n", + " 216, 218, 241, 240, 169, 168, 97, 96, 26, 25, 24, 266, 265, 264,\n", + " 312, 288])" + ] + }, + "execution_count": 73, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "idx_edge" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([2, 2, 1, 1, 1, 2, 2, 1, 1, 1, 1, 1, 2, 1, 2, 1, 2, 1, 1, 2, 2, 1, 1, 2,\n", + " 1, 1, 2, 2, 2, 2])" + ] + }, + "execution_count": 74, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "data.ligand_context_bond_type" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "data.compose_knn_edge_feature[idx_edge[idx_edge>=0]] = F.one_hot(data.ligand_context_bond_type[idx_edge>=0], num_classes=4) " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "tensor([[0, 0, 1, 0],\n", + " [0, 1, 0, 0],\n", + " [0, 1, 0, 0],\n", + " ...,\n", + " [1, 0, 0, 0],\n", + " [1, 0, 0, 0],\n", + " [1, 0, 0, 0]])" + ] + }, + "execution_count": 75, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "data.compose_knn_edge_feature" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3.9.15 ('carbon')", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.15" + }, + "orig_nbformat": 4, + "vscode": { + "interpreter": { + "hash": "8cb457098628399098f8244ea6d862b61e5b409c4fe20c91d3202c562013c713" + } + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/tmp/model_development.ipynb b/tmp/model_development.ipynb new file mode 100644 index 0000000..fbe82b3 --- /dev/null +++ b/tmp/model_development.ipynb @@ -0,0 +1,950 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import shutil\n", + "import argparse\n", + "from tqdm.auto import tqdm\n", + "import torch\n", + "from torch.nn.utils import clip_grad_norm_\n", + "# import torch_geometric\n", + "# assert not torch_geometric.__version__.startswith('2'), 'Please use torch_geometric lower than version 2.0.0'\n", + "from torch_geometric.loader import DataLoader\n", + "\n", + "# from models.surfgen import SurfGen\n", + "from utils.datasets import *\n", + "from utils.transforms import *\n", + "from utils.misc import *\n", + "from utils.train import *\n", + "# from utils.datasets.surfdata import SurfGenDataset" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "parser = argparse.ArgumentParser()\n", + "parser.add_argument('--config', type=str, default='/home/haotian/Molecule_Generation/SurfGen_release/configs/train.yml')\n", + "parser.add_argument('--device', type=str, default='gpu')\n", + "parser.add_argument('--logdir', type=str, default='/home/haotian/Molecule_Generation/SurfGen_release/logs')\n", + "args = parser.parse_args([])\n", + "\n", + "config = load_config(args.config)\n", + "config_name = os.path.basename(args.config)[:os.path.basename(args.config).rfind('.')]\n", + "seed_all(config.train.seed)\n", + "log_dir = get_new_log_dir(args.logdir, prefix=config_name)\n", + "ckpt_dir = os.path.join(log_dir, 'checkpoints')\n", + "logger = get_logger('train', log_dir)\n", + "# logger.info(args)\n", + "# logger.info(config)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "protein_featurizer = FeaturizeProteinAtom()\n", + "ligand_featurizer = FeaturizeLigandAtom()\n", + "masking = get_mask(config.train.transform.mask)\n", + "composer = AtomComposer(protein_featurizer.feature_dim, ligand_featurizer.feature_dim, config.model.encoder.knn)\n", + "edge_sampler = EdgeSample(config.train.transform.edgesampler)\n", + "cfg_ctr = config.train.transform.contrastive\n", + "contrastive_sampler = ContrastiveSample(cfg_ctr.num_real, cfg_ctr.num_fake, cfg_ctr.pos_real_std, cfg_ctr.pos_fake_std, config.model.field.knn)\n", + "transform = Compose([\n", + " RefineData(),\n", + " LigandCountNeighbors(),\n", + " protein_featurizer,\n", + " ligand_featurizer,\n", + " masking,\n", + " composer,\n", + "\n", + " FocalBuilder(),\n", + " edge_sampler,\n", + " contrastive_sampler,\n", + "])\n", + "\n", + "dataset, subsets = get_dataset(\n", + " config = config.dataset,\n", + " transform = transform,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### dataloading" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "subsets['train']" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "from utils.surface import geodesic_matrix, dst2knnedge, read_ply_geom\n", + "from torch_geometric.transforms import FaceToEdge" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "surf_base = '/home/haotian/Molecule_Generation/SurfGen/data/crossdock2020_surface_8'" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "data = dataset[0]" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "surf_file = osp.join(surf_base,data.protein_filename[:-6]+'_8.0_res_1.5.ply')\n", + "data_tmp = read_ply_geom(surf_file,read_face=True)\n", + "data_tmp = FaceToEdge()(data_tmp)\n", + "gds_mat = geodesic_matrix(data_tmp.pos,data_tmp.edge_index)\n", + "\n", + "data.gds_mat = gds_mat\n", + "gds_knn_edge_index, gds_knn_edge_dist = dst2knnedge(data.gds_mat, num_knn=24)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [], + "source": [ + "def gds_edge_process(tri_edge_index,gds_knn_edge_index,num_nodes):\n", + " id_tri_edge = tri_edge_index[0] * num_nodes + tri_edge_index[1]\n", + " id_gds_knn_edge = gds_knn_edge_index[0] * num_nodes + gds_knn_edge_index[1]\n", + " idx_edge = [torch.nonzero(id_gds_knn_edge == id_) for id_ in id_tri_edge]\n", + " idx_edge = torch.tensor([a.squeeze() if len(a) > 0 else torch.tensor(-1) for a in idx_edge], dtype=torch.long)\n", + " compose_gds_edge_type = torch.zeros(len(gds_knn_edge_index[0]), dtype=torch.long) \n", + " compose_gds_edge_type[idx_edge[idx_edge>=0]] = torch.ones_like(idx_edge[idx_edge>=0])\n", + " gds_edge_sca = F.one_hot(compose_gds_edge_type)\n", + " return gds_edge_sca" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "ProteinLigandData(\n", + " protein_feature=[176, 4],\n", + " protein_pos=[176, 3],\n", + " ligand_element=[21],\n", + " ligand_pos=[21, 3],\n", + " ligand_bond_index=[2, 48],\n", + " ligand_bond_type=[48],\n", + " ligand_center_of_mass=[3],\n", + " ligand_atom_feature=[21, 8],\n", + " ligand_nbh_list={\n", + " 0=[3],\n", + " 1=[2],\n", + " 2=[3],\n", + " 3=[2],\n", + " 4=[2],\n", + " 5=[3],\n", + " 6=[2],\n", + " 7=[1],\n", + " 8=[3],\n", + " 9=[3],\n", + " 10=[3],\n", + " 11=[2],\n", + " 12=[2],\n", + " 13=[3],\n", + " 14=[2],\n", + " 15=[1],\n", + " 16=[2],\n", + " 17=[2],\n", + " 18=[2],\n", + " 19=[3],\n", + " 20=[2]\n", + " },\n", + " protein_filename='1B57_HUMAN_25_300_0/5u98_D_rec_5u98_1kx_lig_tt_min_0_pocket10.pdb',\n", + " ligand_filename='1B57_HUMAN_25_300_0/5u98_D_rec_5u98_1kx_lig_tt_min_0.sdf',\n", + " id=0,\n", + " ligand_num_neighbors=[21],\n", + " ligand_atom_valence=[21],\n", + " ligand_atom_num_bonds=[21, 3],\n", + " protein_surf_feature=[176, 5],\n", + " ligand_atom_feature_full=[21, 13],\n", + " context_idx=[8],\n", + " masked_idx=[13],\n", + " ligand_masked_element=[13],\n", + " ligand_masked_pos=[13, 3],\n", + " ligand_context_element=[8],\n", + " ligand_context_feature_full=[8, 13],\n", + " ligand_context_pos=[8, 3],\n", + " ligand_context_bond_index=[2, 16],\n", + " ligand_context_bond_type=[16],\n", + " ligand_context_num_neighbors=[8],\n", + " ligand_context_valence=[8],\n", + " ligand_context_num_bonds=[8, 3],\n", + " ligand_frontier=[8],\n", + " compose_pos=[184, 3],\n", + " compose_feature=[184, 13],\n", + " idx_ligand_ctx_in_compose=[8],\n", + " idx_protein_in_compose=[176],\n", + " compose_knn_edge_index=[2, 8832],\n", + " compose_knn_edge_type=[8832],\n", + " compose_knn_edge_feature=[8832, 4],\n", + " idx_generated_in_ligand_masked=[2],\n", + " pos_generate=[2, 3],\n", + " idx_focal_in_compose=[2],\n", + " idx_protein_all_mask=[0],\n", + " y_protein_frontier=[0],\n", + " mask_ctx_edge_index_0=[57],\n", + " mask_ctx_edge_index_1=[57],\n", + " mask_ctx_edge_type=[57],\n", + " mask_compose_edge_index_0=[57],\n", + " mask_compose_edge_index_1=[57],\n", + " mask_compose_edge_type=[57],\n", + " pos_real=[20, 3],\n", + " element_real=[20],\n", + " cls_real=[20, 7],\n", + " real_ctx_edge_index_0=[160],\n", + " real_ctx_edge_index_1=[160],\n", + " real_ctx_edge_type=[160],\n", + " real_compose_edge_index_0=[160],\n", + " real_compose_edge_index_1=[160],\n", + " real_compose_edge_type=[160],\n", + " index_real_cps_edge_for_atten=[2, 1280],\n", + " tri_edge_index=[2, 1280],\n", + " tri_edge_feat=[1280, 5],\n", + " pos_fake=[20, 3],\n", + " real_compose_knn_edge_index_0=[640],\n", + " real_compose_knn_edge_index_1=[640],\n", + " fake_compose_knn_edge_index_0=[640],\n", + " fake_compose_knn_edge_index_1=[640],\n", + " gds_mat=[176, 176]\n", + ")" + ] + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "data" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "# basic -> besic+gds\n", + "num_nodes = data.protein_feature.shape[0]\n", + "dlny_edge_index = data_tmp.edge_index\n", + "gds_edge_sca = gds_edge_process(dlny_edge_index, gds_knn_edge_index, num_nodes=num_nodes)\n", + "\n", + "data.dlny_edge_index = dlny_edge_index\n", + "data.gds_edge_sca = gds_edge_sca \n", + "data.gds_knn_edge_index = gds_knn_edge_index\n", + "data.gds_dist = gds_knn_edge_dist" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## embedding atoms" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [], + "source": [ + "from models.embedding import AtomEmbedding\n", + "protein_atom_feature_dim = protein_featurizer.feature_dim # 5\n", + "ligand_atom_feature_dim = ligand_featurizer.feature_dim # 13\n", + "emb_dim = [256, 64]#[config.hidden_channels, config.hidden_channels_vec]\n", + "protein_atom_emb = AtomEmbedding(protein_atom_feature_dim, 1, *emb_dim)\n", + "ligand_atom_emb = AtomEmbedding(ligand_atom_feature_dim, 1, *emb_dim)" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [], + "source": [ + "from models.surfgen import embed_compose\n", + "\n", + "compose_feature = data.compose_feature\n", + "compose_pos = data.compose_pos\n", + "idx_ligand = data.idx_ligand_ctx_in_compose\n", + "idx_protein = data.idx_protein_in_compose\n", + "\n", + "h_compose = embed_compose(compose_feature, compose_pos, idx_ligand, idx_protein,\n", + " ligand_atom_emb, protein_atom_emb, emb_dim)\n", + "# h_compose[0].shape = torch.Size([182, 256])\n", + "# h_compose[1].shape = torch.Size([182, 64, 3])" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [], + "source": [ + "class EdgeMapping(nn.Module):\n", + " def __init__(self, edge_channels):\n", + " super().__init__()\n", + " self.nn = nn.Linear(in_features=1, out_features=edge_channels, bias=False)\n", + " \n", + " def forward(self, edge_vector):\n", + " edge_vector = edge_vector / (torch.norm(edge_vector, p=2, dim=1, keepdim=True)+1e-7)\n", + " expansion = self.nn(edge_vector.unsqueeze(-1)).transpose(1, -1)\n", + " return expansion" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [], + "source": [ + "from models.model_utils import GaussianSmearing\n", + "from models.invariant import GVPerceptronVN, GVLinear, VNLinear\n", + "from math import pi\n", + "from torch_scatter import scatter_sum\n", + "from models.interaction.geodesic import Geodesic_GNN\n", + "from models.interaction.geoattn import Geoattn_GNN" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [], + "source": [ + "edge_index = data.gds_knn_edge_index\n", + "pos = data.protein_pos\n", + "edge_vector = pos[edge_index[0]] - pos[edge_index[1]]\n", + "edge_feature = data.gds_edge_sca\n", + "node_feats = [h_compose[0][data.idx_protein_in_compose], h_compose[1][data.idx_protein_in_compose]]\n", + "gds_dist = data.gds_dist" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [], + "source": [ + "# detailed of representation learning \n", + "layer1 = Geodesic_GNN()\n", + "layer2 = Geodesic_GNN()\n", + "out_sca, out_vec = layer1(node_feats, edge_feature, edge_vector, edge_index, gds_dist)\n", + "out_sca, out_vec = layer2([out_sca, out_vec], edge_feature, edge_vector, edge_index, gds_dist)" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [], + "source": [ + "edge_dim = 64\n", + "num_edge_types= 2\n", + "cutoff = 10\n", + "node_sca_dim=256\n", + "node_vec_dim=64\n", + "hid_dim = 128\n", + "out_sca_dim = 256\n", + "out_vec_dim = 64\n", + "\n", + "edge_expansion = EdgeMapping(edge_dim)\n", + "distance_expansion = GaussianSmearing(stop=cutoff, num_gaussians=edge_dim - num_edge_types)\n", + "\n", + "node_mapper = GVLinear(node_sca_dim,node_vec_dim,node_sca_dim,node_vec_dim)\n", + "edge_mapper = GVLinear(edge_dim,edge_dim,node_sca_dim,node_vec_dim)\n", + "\n", + "edge_sca_sca = nn.Linear(node_sca_dim, hid_dim)\n", + "node_sca_sca = nn.Linear(node_sca_dim, hid_dim)\n", + "\n", + "edge_sca_vec = nn.Linear(node_sca_dim, hid_dim)\n", + "node_sca_vec = nn.Linear(node_sca_dim, hid_dim)\n", + "edge_vec_vec = VNLinear(node_vec_dim, hid_dim)\n", + "node_vec_vec = VNLinear(node_vec_dim, hid_dim)\n", + "\n", + "msg_out = GVLinear(hid_dim, hid_dim, out_sca_dim, out_vec_dim)\n", + "\n", + "resi_connecter = GVLinear(node_sca_dim,node_vec_dim,node_sca_dim,node_vec_dim)\n", + "aggr_out = GVLinear(node_sca_dim,node_vec_dim,node_sca_dim,node_vec_dim)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Geodesic GNN is performed on the protein nodes --2 layers\n", + "### Geoattnn GNN is performed on the protein-lignad graphs -- 4layer" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [], + "source": [ + "# edge_fetures expansion (from original)\n", + "edge_dist = torch.norm(edge_vector, dim=-1, p=2)\n", + "edge_sca_feat = torch.cat([distance_expansion(edge_dist), edge_feature], dim=-1)\n", + "edge_vec_feat = edge_expansion(edge_vector) " + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": {}, + "outputs": [], + "source": [ + "## message passing\n", + "# first mapping (message)\n", + "edge_index_row = edge_index[0]\n", + "node_sca_feats, node_vec_feats = node_mapper(node_feats)\n", + "edge_sca_feat, edge_vec_feat = edge_mapper([edge_sca_feat, edge_vec_feat])\n", + "node_sca_feats, node_vec_feats = node_sca_feats[edge_index_row], node_vec_feats[edge_index_row]\n", + "# vec interacte with sca, edge interact with node\n", + "coeff = 0.5 * (torch.cos(edge_dist * pi / cutoff) + 1.0)\n", + "coeff = coeff * (edge_dist <= cutoff) * (edge_dist >= 0.0)\n", + "# compute the scalar message\n", + "msg_sca_emb = node_sca_sca(node_sca_feats) * edge_sca_sca(edge_sca_feat)\n", + "msg_sca_emb = msg_sca_emb * coeff.view(-1,1)\n", + "\n", + "# compute the vector message\n", + "msg_vec_emb1 = node_vec_vec(node_vec_feats) * edge_sca_vec(edge_sca_feat).unsqueeze(-1)\n", + "msg_vec_emb2 = node_sca_vec(node_sca_feats).unsqueeze(-1) * edge_vec_vec(edge_vec_feat)\n", + "msg_vec_emb = msg_vec_emb1 + msg_vec_emb2\n", + "msg_vec_emb = msg_vec_emb * coeff.view(-1,1,1)\n", + "\n", + "msg_sca_emb, msg_vec_emb = msg_out([msg_sca_emb, msg_vec_emb])" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "metadata": {}, + "outputs": [], + "source": [ + "## aggregation\n", + "aggr_msg_sca = scatter_sum(msg_sca_emb, edge_index_row, dim=0, dim_size=num_nodes)\n", + "aggr_msg_vec = scatter_sum(msg_vec_emb, edge_index_row, dim=0, dim_size=num_nodes)\n", + "resi_sca, resi_vec = resi_connecter(node_feats)\n", + "out_sca = resi_sca + aggr_msg_sca\n", + "out_vec = resi_vec + aggr_msg_vec\n", + "out_sca, out_vec = aggr_out([out_sca, out_vec])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Geoattn GNN" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### prepare mapped features" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": {}, + "outputs": [], + "source": [ + "from torch_scatter import scatter_softmax" + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": {}, + "outputs": [], + "source": [ + "edge_dim = 64\n", + "num_edge_types= 4\n", + "cutoff = 10\n", + "node_sca_dim=256\n", + "node_vec_dim=64\n", + "hid_dim = 128\n", + "out_sca_dim = 256\n", + "out_vec_dim = 64\n", + "\n", + "edge_expansion = EdgeMapping(edge_dim)\n", + "distance_expansion = GaussianSmearing(stop=cutoff, num_gaussians=edge_dim - num_edge_types)\n", + "\n", + "node_mapper = GVLinear(node_sca_dim,node_vec_dim,node_sca_dim,node_vec_dim)\n", + "edge_mapper = GVLinear(edge_dim,edge_dim,node_sca_dim,node_vec_dim)\n", + "\n", + "edge_net = nn.Linear(node_sca_dim, hid_dim)\n", + "node_net = nn.Linear(node_sca_dim, hid_dim)\n", + "\n", + "edge_sca_net = nn.Linear(node_sca_dim, hid_dim)\n", + "node_sca_net = nn.Linear(node_sca_dim, hid_dim)\n", + "edge_vec_net = VNLinear(node_vec_dim, hid_dim)\n", + "node_vec_net = VNLinear(node_vec_dim, hid_dim)\n", + "\n", + "\n", + "sca_attn_net = nn.Linear(node_sca_dim*2+1, hid_dim)\n", + "vec_attn_net = VNLinear(node_vec_dim, hid_dim)\n", + "softmax = scatter_softmax \n", + "sigmoid = nn.Sigmoid()\n", + "\n", + "msg_out = GVLinear(hid_dim, hid_dim, out_sca_dim, out_vec_dim)\n", + "\n", + "resi_connecter = GVLinear(node_sca_dim,node_vec_dim,node_sca_dim,node_vec_dim)\n", + "aggr_out = GVLinear(node_sca_dim,node_vec_dim,node_sca_dim,node_vec_dim)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [], + "source": [ + "h_ligpkt_sca = torch.cat([h_compose[0][data.idx_ligand_ctx_in_compose], out_sca], dim=0)\n", + "h_ligpkt_vec = torch.cat([h_compose[1][data.idx_ligand_ctx_in_compose], out_vec], dim=0)\n", + "node_feats = [h_ligpkt_sca,h_ligpkt_vec]" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": {}, + "outputs": [], + "source": [ + "h_ligpkt_sca = torch.cat([h_compose[0][data.idx_ligand_ctx_in_compose], out_sca], dim=0)\n", + "h_ligpkt_vec = torch.cat([h_compose[1][data.idx_ligand_ctx_in_compose], out_vec], dim=0)\n", + "node_feats = [h_ligpkt_sca,h_ligpkt_vec]\n", + "pos = data.compose_pos\n", + "edge_index = data.compose_knn_edge_index\n", + "edge_feature = data.compose_knn_edge_feature\n", + "edge_vector = pos[edge_index[0]] - pos[edge_index[1]]\n", + "\n", + "layer4 = Geoattn_GNN()\n", + "layer3 = Geoattn_GNN()\n", + "out_sca, out_evc = layer3(node_feats, edge_feature, edge_vector, edge_index)\n", + "out_sca, out_evc = layer4([out_sca, out_evc], edge_feature, edge_vector, edge_index)" + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": {}, + "outputs": [], + "source": [ + "# edge_fetures expansion (from original)\n", + "edge_dist = torch.norm(edge_vector, dim=-1, p=2)\n", + "edge_sca_feat = torch.cat([distance_expansion(edge_dist), edge_feature], dim=-1)\n", + "edge_vec_feat = edge_expansion(edge_vector) " + ] + }, + { + "cell_type": "code", + "execution_count": 29, + "metadata": {}, + "outputs": [], + "source": [ + "## message passing\n", + "# first mapping (message)\n", + "edge_index_row = edge_index[0]\n", + "node_sca_feats, node_vec_feats = node_mapper(node_feats)\n", + "edge_sca_feat, edge_vec_feat = edge_mapper([edge_sca_feat, edge_vec_feat])\n", + "node_sca_feats, node_vec_feats = node_sca_feats[edge_index_row], node_vec_feats[edge_index_row]" + ] + }, + { + "cell_type": "code", + "execution_count": 30, + "metadata": {}, + "outputs": [], + "source": [ + "# compute the attention score \\alpha_ij and A_ij\n", + "alpha_sca = torch.cat([node_sca_feats[edge_index[0]], node_sca_feats[edge_index[1]], edge_dist.unsqueeze(-1)], dim=-1)\n", + "alpha_sca = sca_attn_net(alpha_sca)\n", + "alpha_sca = softmax(alpha_sca,edge_index_row,dim=0)\n", + "\n", + "alpha_vec_hid = vec_attn_net(node_vec_feats)\n", + "alpha_vec = (alpha_vec_hid[edge_index[0]] * alpha_vec_hid[edge_index[1]]).sum(-1).sum(-1)\n", + "alpha_vec = sigmoid(alpha_vec)" + ] + }, + { + "cell_type": "code", + "execution_count": 31, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([8832, 128])" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "alpha_sca.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 34, + "metadata": {}, + "outputs": [], + "source": [ + "# the scalar feats\n", + "node_sca_feat = node_net(node_sca_feats)[edge_index_row] * edge_net(edge_sca_feat) \n", + "# the equivariant interaction between node feature and edge feature\n", + "node_sca_hid = node_sca_net(node_sca_feats)[edge_index_row].unsqueeze(-1)\n", + "edge_vec_hid = edge_vec_net(edge_vec_feat)\n", + "node_vec_hid = node_vec_net(node_vec_feats)[edge_index_row]\n", + "edge_sca_hid = edge_sca_net(edge_sca_feat).unsqueeze(-1)" + ] + }, + { + "cell_type": "code", + "execution_count": 35, + "metadata": {}, + "outputs": [], + "source": [ + "coeff = 0.5 * (torch.cos(edge_dist * pi / cutoff) + 1.0)\n", + "coeff = coeff * (edge_dist <= cutoff) * (edge_dist >= 0.0)" + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([8832, 128])" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "node_sca_feat.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 37, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "torch.Size([8832, 128])" + ] + }, + "execution_count": 37, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "alpha_sca.shape" + ] + }, + { + "cell_type": "code", + "execution_count": 40, + "metadata": {}, + "outputs": [], + "source": [ + "msg_sca = node_sca_feat * alpha_sca \n", + "msg_vec = (node_sca_hid * edge_vec_hid + node_vec_hid*edge_sca_hid)*alpha_vec.unsqueeze(-1).unsqueeze(-1)" + ] + }, + { + "cell_type": "code", + "execution_count": 41, + "metadata": {}, + "outputs": [], + "source": [ + "msg_sca,msg_vec = msg_out([msg_sca,msg_vec])" + ] + }, + { + "cell_type": "code", + "execution_count": 42, + "metadata": {}, + "outputs": [], + "source": [ + "\n", + "from models.interaction.geoattn import Geoattn_GNN" + ] + }, + { + "cell_type": "code", + "execution_count": 45, + "metadata": {}, + "outputs": [], + "source": [ + "\n", + "# vec interacte with sca, edge interact with node\n", + "coeff = 0.5 * (torch.cos(edge_dist * pi / cutoff) + 1.0)\n", + "coeff = coeff * (edge_dist <= cutoff) * (edge_dist >= 0.0)\n", + "# compute the scalar message\n", + "msg_sca_emb = node_sca_sca(node_sca_feats) * edge_sca_sca(edge_sca_feat)\n", + "msg_sca_emb = msg_sca_emb * coeff.view(-1,1)\n", + "\n", + "# compute the vector message\n", + "msg_vec_emb1 = node_vec_vec(node_vec_feats) * edge_sca_vec(edge_sca_feat).unsqueeze(-1)\n", + "msg_vec_emb2 = node_sca_vec(node_sca_feats).unsqueeze(-1) * edge_vec_vec(edge_vec_feat)\n", + "msg_vec_emb = msg_vec_emb1 + msg_vec_emb2\n", + "msg_vec_emb = msg_vec_emb * coeff.view(-1,1,1)\n", + "\n", + "msg_sca_emb, msg_vec_emb = msg_out([msg_sca_emb, msg_vec_emb])" + ] + }, + { + "cell_type": "code", + "execution_count": 46, + "metadata": {}, + "outputs": [ + { + "ename": "RuntimeError", + "evalue": "index 176 is out of bounds for dimension 0 with size 176", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mRuntimeError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[46], line 2\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;66;03m## aggregation\u001b[39;00m\n\u001b[0;32m----> 2\u001b[0m aggr_msg_sca \u001b[38;5;241m=\u001b[39m \u001b[43mscatter_sum\u001b[49m\u001b[43m(\u001b[49m\u001b[43mmsg_sca\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43medge_index_row\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mdim\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mdim_size\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnum_nodes\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 3\u001b[0m aggr_msg_vec \u001b[38;5;241m=\u001b[39m scatter_sum(msg_vec, edge_index_row, dim\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m0\u001b[39m, dim_size\u001b[38;5;241m=\u001b[39mnum_nodes)\n\u001b[1;32m 4\u001b[0m resi_sca, resi_vec \u001b[38;5;241m=\u001b[39m resi_connecter(node_feats)\n", + "File \u001b[0;32m~/software/miniconda3/envs/carbon/lib/python3.9/site-packages/torch_scatter/scatter.py:21\u001b[0m, in \u001b[0;36mscatter_sum\u001b[0;34m(src, index, dim, out, dim_size)\u001b[0m\n\u001b[1;32m 19\u001b[0m size[dim] \u001b[39m=\u001b[39m \u001b[39mint\u001b[39m(index\u001b[39m.\u001b[39mmax()) \u001b[39m+\u001b[39m \u001b[39m1\u001b[39m\n\u001b[1;32m 20\u001b[0m out \u001b[39m=\u001b[39m torch\u001b[39m.\u001b[39mzeros(size, dtype\u001b[39m=\u001b[39msrc\u001b[39m.\u001b[39mdtype, device\u001b[39m=\u001b[39msrc\u001b[39m.\u001b[39mdevice)\n\u001b[0;32m---> 21\u001b[0m \u001b[39mreturn\u001b[39;00m out\u001b[39m.\u001b[39;49mscatter_add_(dim, index, src)\n\u001b[1;32m 22\u001b[0m \u001b[39melse\u001b[39;00m:\n\u001b[1;32m 23\u001b[0m \u001b[39mreturn\u001b[39;00m out\u001b[39m.\u001b[39mscatter_add_(dim, index, src)\n", + "\u001b[0;31mRuntimeError\u001b[0m: index 176 is out of bounds for dimension 0 with size 176" + ] + } + ], + "source": [ + "## aggregation\n", + "aggr_msg_sca = scatter_sum(msg_sca, edge_index_row, dim=0, dim_size=num_nodes)\n", + "aggr_msg_vec = scatter_sum(msg_vec, edge_index_row, dim=0, dim_size=num_nodes)\n", + "resi_sca, resi_vec = resi_connecter(node_feats)\n", + "out_sca = resi_sca + aggr_msg_sca\n", + "out_vec = resi_vec + aggr_msg_vec\n", + "out_sca, out_vec = aggr_out([out_sca, out_vec])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Interaction Module" + ] + }, + { + "cell_type": "code", + "execution_count": 29, + "metadata": {}, + "outputs": [], + "source": [ + "class InteractionModule(nn.Module):\n", + " def __init__(self, node_sca_dim=256, node_vec_dim=64, edge_dim=64,hid_dim=128,num_geodesic=2, \\\n", + " num_geoattn=4, k=24, cutoff=10.):\n", + "\n", + " super().__init__()\n", + "\n", + " self.node_sca_dim = node_sca_dim\n", + " self.node_vec_dim = node_vec_dim\n", + " self.edge_dim = edge_dim \n", + " self.hid_dim = hid_dim \n", + " self.num_geodesic = num_geodesic\n", + " self.num_geoattn = num_geoattn\n", + " self.k = k\n", + " self.cutoff = cutoff\n", + "\n", + " self.interactions = ModuleList()\n", + " for _ in range(num_geodesic):\n", + " block = Geodesic_GNN(\n", + " node_sca_dim=node_sca_dim,\n", + " node_vec_dim=node_vec_dim,\n", + " hid_dim = hid_dim,\n", + " edge_dim = edge_dim,\n", + " num_edge_types=2, \n", + " out_sca_dim=node_sca_dim,\n", + " out_vec_dim=node_vec_dim,\n", + " cutoff=cutoff\n", + " )\n", + " self.interactions.append(block)\n", + "\n", + " for _ in range(num_geoattn):\n", + " block = Geoattn_GNN(\n", + " node_sca_dim=node_sca_dim,\n", + " node_vec_dim=node_vec_dim,\n", + " hid_dim = hid_dim,\n", + " edge_dim = edge_dim,\n", + " num_edge_types=4, \n", + " out_sca_dim=node_sca_dim,\n", + " out_vec_dim=node_vec_dim,\n", + " cutoff=cutoff\n", + " )\n", + " self.interactions.append(block)\n", + "\n", + " @property\n", + " def out_sca(self):\n", + " return self.hidden_channels[0]\n", + " \n", + " @property\n", + " def out_vec(self):\n", + " return self.hidden_channels[1]\n", + "\n", + " def forward(self, node_attr, pos, idx_ligand, idx_surface, gds_edge_index, gds_edge_feature, gds_dis, geom_edge_index, geom_edge_feature):\n", + " \n", + " h_surface_sca = node_attr[0][idx_surface]\n", + " h_surface_vec = node_attr[1][idx_surface]\n", + " gds_edge_vec = pos[idx_protein][gds_knn_edge_index[0]]-pos[idx_protein][gds_knn_edge_index[1]]\n", + "\n", + " for geodesic_block in self.interactions[:self.num_geodesic]:\n", + " delta_h = geodesic_block([h_surface_sca,h_surface_vec], gds_edge_feature, gds_edge_vec, gds_edge_index, gds_dis)\n", + " h_surface_sca = h_surface_sca + delta_h[0]\n", + " h_surface_vec = h_surface_vec + delta_h[1]\n", + "\n", + " h_ligpkt_sca = torch.cat([node_attr[0][data.idx_ligand], h_surface_sca], dim=0)\n", + " h_ligpkt_vec = torch.cat([node_attr[1][data.idx_ligand], h_surface_vec], dim=0)\n", + " geom_edge_vec = pos[geom_edge_index[0]] - pos[geom_edge_index[1]]\n", + "\n", + " for geoattn_block in self.interactions[self.num_geoattn:]:\n", + " delta_h = geoattn_block([h_ligpkt_sca,h_ligpkt_vec], geom_edge_feature, geom_edge_vec, geom_edge_index)\n", + " h_ligpkt_sca = h_ligpkt_sca + delta_h[0]\n", + " h_ligpkt_vec = h_ligpkt_vec + delta_h[1]\n", + "\n", + " return [h_ligpkt_sca, h_ligpkt_vec]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "h_ligpkt_sca = torch.cat([h_compose[0][data.idx_ligand_ctx_in_compose], out_sca], dim=0)\n", + "h_ligpkt_vec = torch.cat([h_compose[1][data.idx_ligand_ctx_in_compose], out_vec], dim=0)\n", + "node_feats = [h_ligpkt_sca,h_ligpkt_vec]\n", + "pos = data.compose_pos\n", + "edge_index = data.compose_knn_edge_index\n", + "edge_feature = data.compose_knn_edge_feature\n", + "edge_vector = pos[edge_index[0]] - pos[edge_index[1]]\n", + "\n", + "layer4 = Geoattn_GNN()\n", + "layer3 = Geoattn_GNN()\n", + "out_sca, out_evc = layer3(node_feats, edge_feature, edge_vector, edge_index)\n", + "out_sca, out_evc = layer4([out_sca, out_evc], edge_feature, edge_vector, edge_index)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "out_sca, out_vec = layer1(node_feats, edge_feature, edge_vector, edge_index, gds_dist)\n", + "out_sca, out_vec = layer2([out_sca, out_vec], edge_feature, edge_vector, edge_index, gds_dist)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3.9.15 ('carbon')", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.15" + }, + "orig_nbformat": 4, + "vscode": { + "interpreter": { + "hash": "8cb457098628399098f8244ea6d862b61e5b409c4fe20c91d3202c562013c713" + } + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/utils/__pycache__/surface.cpython-39.pyc b/utils/__pycache__/surface.cpython-39.pyc index 8d08c2d..cb02690 100644 Binary files a/utils/__pycache__/surface.cpython-39.pyc and b/utils/__pycache__/surface.cpython-39.pyc differ diff --git a/utils/__pycache__/transforms.cpython-39.pyc b/utils/__pycache__/transforms.cpython-39.pyc index a46897b..05c8412 100644 Binary files a/utils/__pycache__/transforms.cpython-39.pyc and b/utils/__pycache__/transforms.cpython-39.pyc differ diff --git a/utils/datasets/__init__.py b/utils/datasets/__init__.py index 494aece..a1cba8f 100644 --- a/utils/datasets/__init__.py +++ b/utils/datasets/__init__.py @@ -3,7 +3,7 @@ import os import numpy as np from torch.utils.data import Subset -from .pl import SurfLigandPairDataset +from .dataset import SurfLigandPairDataset def get_dataset(config, *args, **kwargs): diff --git a/utils/datasets/__pycache__/__init__.cpython-39.pyc b/utils/datasets/__pycache__/__init__.cpython-39.pyc index 2e14d83..19cc958 100644 Binary files a/utils/datasets/__pycache__/__init__.cpython-39.pyc and b/utils/datasets/__pycache__/__init__.cpython-39.pyc differ diff --git a/utils/datasets/__pycache__/dataset.cpython-39.pyc b/utils/datasets/__pycache__/dataset.cpython-39.pyc new file mode 100644 index 0000000..6e81633 Binary files /dev/null and b/utils/datasets/__pycache__/dataset.cpython-39.pyc differ diff --git a/utils/datasets/pl.py b/utils/datasets/dataset.py similarity index 95% rename from utils/datasets/pl.py rename to utils/datasets/dataset.py index e70e162..36bc9f1 100644 --- a/utils/datasets/pl.py +++ b/utils/datasets/dataset.py @@ -11,12 +11,12 @@ class SurfLigandPairDataset(Dataset): - def __init__(self, raw_path, transform=None): + def __init__(self, raw_path, suffix='_processed.lmdb', name2id='_name2id.pt', transform=None): super().__init__() self.raw_path = raw_path.rstrip('/') self.index_path = os.path.join(self.raw_path, 'index.pkl') - self.processed_path = os.path.join(os.path.dirname(self.raw_path), os.path.basename(self.raw_path) + '_processed.lmdb') - self.name2id_path = os.path.join(os.path.dirname(self.raw_path), os.path.basename(self.raw_path) + '_name2id.pt') + self.processed_path = os.path.join(os.path.dirname(self.raw_path), os.path.basename(self.raw_path) + suffix) + self.name2id_path = os.path.join(os.path.dirname(self.raw_path), os.path.basename(self.raw_path) + name2id) self.transform = transform self.db = None self.keys = None diff --git a/utils/leadopt.py b/utils/leadopt.py new file mode 100644 index 0000000..0b1890d --- /dev/null +++ b/utils/leadopt.py @@ -0,0 +1,704 @@ +from rdkit import Chem +from rdkit.Chem import AllChem +from rdkit.Chem.rdMolAlign import CalcRMS +import numpy as np +import copy +from rdkit import Chem, Geometry +from rdkit.Chem.Scaffolds import MurckoScaffold +from rdkit.Chem import rdRGroupDecomposition +import pickle + +from rdkit import RDLogger +lg = RDLogger.logger() +lg.setLevel(RDLogger.CRITICAL) + +def read_sdf(sdf_file): + supp = Chem.SDMolSupplier(sdf_file) + mols_list = [i for i in supp] + return mols_list + +def write_sdf(mol_list,file): + writer = Chem.SDWriter(file) + for i in mol_list: + writer.write(i) + writer.close() + +def read_pkl(file): + with open(file,'rb') as f: + data = pickle.load(f) + return data + +def write_pkl(list,file): + with open(file,'wb') as f: + pickle.dump(list,f) + print('pkl file saved at {}'.format(file)) + +def combine_mols(mols): + ref_mol = mols[0] + for add_mol in mols[1:]: + ref_mol = Chem.CombineMols(ref_mol,add_mol) + return ref_mol + +def Murcko_decompose(mol, visualize=False): + scaffold = MurckoScaffold.GetScaffoldForMol(mol) + decompose = rdRGroupDecomposition.RGroupDecompose([scaffold], [mol]) + side_chains = [] + decompose = list(decompose[0][0].values()) + for i, rgroup in enumerate(decompose): + if i >0: + if visualize: + side_chains.append(rgroup) + else: + rgroup, id = remove_mark_mol(rgroup) + side_chains.append(rgroup) + + if visualize: + scaffold = decompose[0] + + return scaffold, side_chains + +def HeriS_scaffold(mol): + import scaffoldgraph as sg #pip install scaffoldgraph + network = sg.HierS.from_sdf('example.sdf', progress=True) + scaffold = list(network.get_scaffold_nodes()) + return scaffold + +def qsmis(smis): + return [Chem.MolFromSmiles(i) for i in smis] + +def fragmentize_mol(mol, pattern="[#6+0;!$(*=,#[!#6])]!@!=!#[*]", asmol=False): + fragmentations = rdMMPA.FragmentMol(mol, minCuts=1, maxCuts=1, maxCutBonds=100, pattern=pattern, resultsAsMols=asmol) + return fragmentations #(linker, frags) * n + +def linkerize_mol(mol, pattern="[#6+0;!$(*=,#[!#6])]!@!=!#[*]",asmol=False): + fragmentations = rdMMPA.FragmentMol(mol, minCuts=2, maxCuts=2, maxCutBonds=100, pattern=pattern, resultsAsMols=asmol) + return fragmentations #core, chains + +def mol_with_atom_index(mol): + atoms = mol.GetNumAtoms() + tmp_mol = Chem.Mol(mol) + for idx in range(atoms): + tmp_mol.GetAtomWithIdx(idx).SetProp('molAtomMapNumber', str(tmp_mol.GetAtomWithIdx(idx).GetIdx())) + return tmp_mol + +def check_atom_type(mol): + flag=True + for atom in mol.GetAtoms(): + atomic_number = atom.GetAtomicNum() + # The Protein + if int(atomic_number) not in [6,7,8,9,15,16,17]: + flag=False + return flag + +def create_conformer(coords): + conformer = Chem.Conformer() + for i, (x, y, z) in enumerate(coords): + conformer.SetAtomPosition(i, Geometry.Point3D(x, y, z)) + return conformer + + +def transfer_conformers(frag, mol): + """ + Computes coordinates from molecule to fragment (for all matchings) + """ + matches = mol.GetSubstructMatches(frag) + if len(matches) < 1: + raise Exception('Could not find fragment or linker matches') + + match2conf = {} + for match in matches: + mol_coords = mol.GetConformer().GetPositions() + frag_coords = mol_coords[np.array(match)] + frag_conformer = create_conformer(frag_coords) + match2conf[match] = frag_conformer + + return match2conf + +def transfer_coord(frag, mol): + matches = mol.GetSubstructMatches(frag) + if len(matches) < 1: + raise Exception('Could not find fragment or linker matches') + + match2conf = {} + for match in matches: + mol_coords = mol.GetConformer().GetPositions() + frag_coords = mol_coords[np.array(match)] + frag_conformer = create_conformer(frag_coords) + match2conf[remove_mark_mol] = frag_conformer + new_frag = copy.deepcopy(frag) + new_frag.AddConformer(frag_conformer) + return new_frag + +def check_linker(fragmentation, verbose=False, linker_min=2,min_path_length=2,fragment_min=5): + linker, frags = fragmentation + if type(linker) == str: + linker = Chem.MolFromSmiles(linker) + frags = Chem.MolFromSmiles(frags) + + frag1, frag2 = Chem.GetMolFrags(frags, asMols=True) + if min(frag1.GetNumHeavyAtoms(), frag2.GetNumHeavyAtoms()) < fragment_min: + if verbose: + print('These Fragments are too small') + return False + if linker.GetNumHeavyAtoms()< linker_min: + if verbose: + print('This linker are too small') + return False + dummy_atom_idxs = [atom.GetIdx() for atom in linker.GetAtoms() if atom.GetAtomicNum() == 0] + if len(dummy_atom_idxs) != 2: + if verbose: + print('This linker is not the middle linker') + return False + path_length = len(Chem.rdmolops.GetShortestPath(linker, dummy_atom_idxs[0], dummy_atom_idxs[1]))-2 + if path_length < min_path_length: + if verbose: + print('This linker is too short') + return False + return True + +def check_linkers(fragmentations): + filter_fragmentations = [] + for fragmentation in fragmentations: + if check_linker(fragmentation): + filter_fragmentations.append(fragmentation) + return filter_fragmentations + +def check_frag(fragmentation, fragment_min=5, verbose=False): + ''' + fragmentations = fragmentize_mol(mol,asmol=False) + ''' + + if type(fragmentation[1]) == str: + smis = fragmentation[1].split('.') + mols = [Chem.MolFromSmiles(smi) for smi in smis] + else: + frags = fragmentation[1] + mols = Chem.GetMolFrags(frags, asMols=True) + if mols[1].GetNumHeavyAtoms() < mols[0].GetNumHeavyAtoms(): + # first one should be smaller, is the one that to be masked + new_mols = [mols[1], mols[0]] + mols = new_mols + frag1, frag_id1 = remove_dummys_mol(mols[0]) + frag2, frag_id2 = remove_dummys_mol(mols[1]) + if frag1.GetNumHeavyAtoms() < fragment_min: + if verbose: + print('This fragment is too small') + return False + elif frag2.GetNumHeavyAtoms() < frag1.GetNumHeavyAtoms() * 2: + if verbose: + print('The kept fragment is too small') + return False + else: + return True + +def check_frags(fragmentations): + filter_fragmentations = [] + for fragmentation in fragmentations: + if check_frag(fragmentation): + filter_fragmentations.append(fragmentation) + return filter_fragmentations + +def frag2mols(fragmentation): + ''' + Input: + ('',''CN(CC[C@H](N)CC(=O)N[C@H]1CC[C@@H]([*:1])') + Output: + frag1, frag2 + ''' + smis = fragmentation[1].split('.') + mols = [Chem.MolFromSmiles(smi) for smi in smis] + if mols[1].GetNumHeavyAtoms() < mols[0].GetNumHeavyAtoms(): + # first one should be smaller, is the one that to be masked + new_mols = [mols[1], mols[0]] + mols = new_mols + frag1, frag1_id = remove_dummys_mol(mols[0]) + frag2, frag2_id = remove_dummys_mol(mols[1]) + frag1.SetProp('anchor_idx',f'{frag1_id}') + frag2.SetProp('anchor_idx',f'{frag2_id}') + + return frag1, frag2 + +def get_exits(mol): + """ + Returns atoms marked as exits in DeLinker data + """ + exits = [] + for atom in mol.GetAtoms(): + symbol = atom.GetSymbol() + if symbol == '*': + exits.append(atom) + return exits + +def get_mark(mol): + ''' + The R Group Mark Finder + ''' + marks = [] + for atom in mol.GetAtoms(): + atomicnum = atom.GetAtomicNum() + if atomicnum == 0: + marks.append(atom) + return marks + +def get_anchors_idx(mol): + anchors_idx = [] + for atom in mol.GetAtoms(): + if atom.GetProp('_Anchor') == '1': + anchors_idx.append(atom.GetIdx()) + + return anchors_idx + +def remove_mark_mol(molecule): + ''' + Input: mol / str containing dummy atom + Return: Removed mol, anchor_idx + ''' + if type(molecule) == str: + dum_mol = Chem.MolFromSmiles(molecule) + else: + dum_mol = molecule + Chem.SanitizeMol(dum_mol) + marks = get_mark(dum_mol) + mark = marks[0] + bonds = mark.GetBonds() + if len(bonds) > 1: + raise Exception('Exit atom has more than 1 bond') + bond = bonds[0] + mark_idx = mark.GetIdx() + source_idx = bond.GetBeginAtomIdx() + target_idx = bond.GetEndAtomIdx() + anchor_idx = source_idx if target_idx == mark_idx else target_idx + efragment = Chem.EditableMol(dum_mol) + efragment.RemoveBond(source_idx, target_idx) + efragment.RemoveAtom(mark_idx) + + return efragment.GetMol(), anchor_idx + +def remove_dummys_mol(molecule): + ''' + Input: mol / str containing dummy atom + Return: Removed mol, anchor_idx + ''' + if type(molecule) == str: + dum_mol = Chem.MolFromSmiles(molecule) + else: + dum_mol = molecule + Chem.SanitizeMol(dum_mol) + exits = get_exits(dum_mol) + exit = exits[0] + bonds = exit.GetBonds() + if len(bonds) > 1: + raise Exception('Exit atom has more than 1 bond') + bond = bonds[0] + exit_idx = exit.GetIdx() + source_idx = bond.GetBeginAtomIdx() + target_idx = bond.GetEndAtomIdx() + anchor_idx = source_idx if target_idx == exit_idx else target_idx + efragment = Chem.EditableMol(dum_mol) + efragment.RemoveBond(source_idx, target_idx) + efragment.RemoveAtom(exit_idx) + + return efragment.GetMol(), anchor_idx + + +def dockedpdb2sdf(ref_mol, dockedpdbqt): + ''' + Correct Bond Orders of Docked PDBFile + ''' + if type(ref_mol) == str: + mols = read_sdf(ref_mol) + +def rmradical(mol): + for atom in mol.GetAtoms(): + atom.SetNumRadicalElectrons(0) + return mol + +def docked_rmsd(ref_mol, docked_mols): + rmsd_list =[] + for mol in docked_mols: + clean_mol = rmradical(mol) + rightref = AllChem.AssignBondOrdersFromTemplate(clean_mol, ref_mol) #(template, mol) + rmsd = CalcRMS(rightref,clean_mol) + rmsd_list.append(rmsd) + return rmsd_list + +from rdkit import Chem +from rdkit.Chem import rdMMPA +from rdkit.Chem import AllChem +import sys + +def fragment_mol(smi, cid, pattern="[#6+0;!$(*=,#[!#6])]!@!=!#[*]"): + mol = Chem.MolFromSmiles(smi) + + #different cuts can give the same fragments + #to use outlines to remove them + outlines = set() + + if (mol == None): + sys.stderr.write("Can't generate mol for: %s\n" % (smi)) + else: + frags = rdMMPA.FragmentMol(mol, minCuts=2, maxCuts=2, maxCutBonds=100, pattern=pattern, resultsAsMols=False) + for core, chains in frags: + output = '%s,%s,%s,%s' % (smi, cid, core, chains) + if (not (output in outlines)): + outlines.add(output) + if not outlines: + # for molecules with no cuts, output the parent molecule itself + outlines.add('%s,%s,,' % (smi,cid)) + + return outlines + +def fragment_dataset(smiles, linker_min=3, fragment_min=5, min_path_length=2, linker_leq_frags=True, verbose=False): + successes = [] + + for count, smi in enumerate(smiles): + smi = smi.rstrip() + smiles = smi + cmpd_id = smi + + # Fragment smi + o = fragment_mol(smiles, cmpd_id) + + # Checks if suitable fragmentation + for l in o: + smiles = l.replace('.',',').split(',') + mols = [Chem.MolFromSmiles(smi) for smi in smiles[1:]] + add = True + fragment_sizes = [] + for i, mol in enumerate(mols): + # Linker + if i == 1: + linker_size = mol.GetNumHeavyAtoms() + # Check linker at least than minimum size + if linker_size < linker_min: + add = False + break + # Check path between the fragments at least minimum + dummy_atom_idxs = [atom.GetIdx() for atom in mol.GetAtoms() if atom.GetAtomicNum() == 0] + if len(dummy_atom_idxs) != 2: + print("Error") + add = False + break + else: + path_length = len(Chem.rdmolops.GetShortestPath(mol, dummy_atom_idxs[0], dummy_atom_idxs[1]))-2 + if path_length < min_path_length: + add = False + break + # Fragments + elif i > 1: + fragment_sizes.append(mol.GetNumHeavyAtoms()) + min_fragment_size = min(fragment_sizes) + # Check fragment at least than minimum size + if mol.GetNumHeavyAtoms() < fragment_min: + add = False + break + # Check linker not bigger than fragments + if linker_leq_frags: + if min_fragment_size < linker_size: + add = False + break + if add == True: + successes.append(l) + + if verbose: + # Progress + if count % 1000 == 0: + print("\rProcessed smiles: " + str(count), end='') + + # Reformat output + fragmentations = [] + for suc in successes: + fragmentations.append(suc.replace('.',',').split(',')[1:]) + + return fragmentations + + +# ####################################### MMPA ####################################### # +from rdkit.Chem.rdMMPA import FragmentMol + +def check_mmpa_linker(linker_smi, min_size): + mol = Chem.MolFromSmiles(linker_smi) + num_exits = linker_smi.count('*:') + return (mol.GetNumAtoms() - num_exits) >= min_size + + +def check_mmpa_fragment(fragment_smi, min_size): + mol = Chem.MolFromSmiles(fragment_smi) + num_exits = fragment_smi.count('*:') + return (mol.GetNumAtoms() - num_exits) >= min_size + + +def check_mmpa_fragments(fragments_smi, min_size): + for fragment_smi in fragments_smi.split('.'): + if not check_mmpa_fragment(fragment_smi, min_size): + return False + return True + + +def fragment_by_mmpa(mol, mol_name, mol_smiles, min_cuts=2, max_cuts=2, min_frag_size=5, min_link_size=3): + mmpa_results = [] + for i in range(min_cuts, max_cuts + 1): + mmpa_results += FragmentMol( + mol, + minCuts=i, + maxCuts=i, + maxCutBonds=100, + pattern="[#6+0;!$(*=,#[!#6])]!@!=!#[*]", + resultsAsMols=False + ) + + filtered_mmpa_results = [] + for linker_smiles, fragments_smiles in mmpa_results: + if check_mmpa_linker(linker_smiles, min_link_size) and check_mmpa_fragments(fragments_smiles, min_frag_size): + filtered_mmpa_results.append([mol_name, mol_smiles, linker_smiles, fragments_smiles, 'mmpa']) + return filtered_mmpa_results + +def get_exits(mol): + """ + Returns atoms marked as exits in DeLinker data + """ + exits = [] + for atom in mol.GetAtoms(): + symbol = atom.GetSymbol() + if symbol == '*': + exits.append(atom) + return exits + +def set_anchor_flags(mol, anchor_idx): + """ + Sets property _Anchor to all atoms in a molecule + """ + for atom in mol.GetAtoms(): + if atom.GetIdx() == anchor_idx: + atom.SetProp('_Anchor', '1') + else: + atom.SetProp('_Anchor', '0') + +def update_fragment(frag): + """ + Removes exit atoms with corresponding bonds and sets _Anchor property + """ + exits = get_exits(frag) + if len(exits) > 1: + raise Exception('Found more than one exits in fragment') + exit = exits[0] + + bonds = exit.GetBonds() + if len(bonds) > 1: + raise Exception('Exit atom has more than 1 bond') + bond = bonds[0] + + exit_idx = exit.GetIdx() + source_idx = bond.GetBeginAtomIdx() + target_idx = bond.GetEndAtomIdx() + anchor_idx = source_idx if target_idx == exit_idx else target_idx + set_anchor_flags(frag, anchor_idx) + + efragment = Chem.EditableMol(frag) + efragment.RemoveBond(source_idx, target_idx) + efragment.RemoveAtom(exit_idx) + + return efragment.GetMol() + + +def update_linker(linker): + """ + Removes exit atoms with corresponding bonds + """ + exits = get_exits(linker) + if len(exits) > 2: + raise Exception('Found more than two exits in linker') + + # Sort exit atoms by id for further correct deletion + exits = sorted(exits, key=lambda e: e.GetIdx(), reverse=True) + elinker = Chem.EditableMol(linker) + + # Remove exit bonds + for exit in exits: + bonds = exit.GetBonds() + if len(bonds) > 1: + raise Exception('Exit atom has more than 1 bond') + bond = bonds[0] + source_idx = bond.GetBeginAtomIdx() + target_idx = bond.GetEndAtomIdx() + elinker.RemoveBond(source_idx, target_idx) + + # Remove exit atoms + for exit in exits: + elinker.RemoveAtom(exit.GetIdx()) + + return elinker.GetMol() + +def pocket_trunction(pdb_file, threshold=10, outname=None, sdf_file=None, centroid=None): + from pdb_parser import PDBProtein + pdb_parser = PDBProtein(pdb_file) + if centroid is None: + centroid = sdf2centroid(sdf_file) + else: + centroid = centroid + residues = pdb_parser.query_residues_radius(centroid,threshold) + residue_block = pdb_parser.residues_to_pdb_block(residues) + if outname is None: + outname = pdb_file[:-4]+f'_pocket{threshold}.pdb' + f = open(outname,'w') + f.write(residue_block) + f.close() + return outname +def sdf2centroid(sdf_file): + supp = Chem.SDMolSupplier(sdf_file, sanitize=False) + lig_xyz = supp[0].GetConformer().GetPositions() + centroid_x = lig_xyz[:,0].mean() + centroid_y = lig_xyz[:,1].mean() + centroid_z = lig_xyz[:,2].mean() + return centroid_x, centroid_y, centroid_z + + +from rdkit import DataStructs +def compute_subsim(mol1, mol2, shared): + if type(mol1) == str: + mol1 = Chem.MolFromSmiles(mol1) + if type(mol2) == str: + mol2 = Chem.MolFromSmiles(mol2) + if type(shared) == str: + shared = Chem.MolFromSmiles(shared) + frag1 = Chem.DeleteSubstructs(mol1, shared) + frag2 = Chem.DeleteSubstructs(mol2, shared) + frag1_fp = Chem.RDKFingerprint(frag1) + frag2_fp = Chem.RDKFingerprint(frag2) + sim = DataStructs.TanimotoSimilarity(frag1_fp, frag2_fp) + return sim + +def compute_sim(ref, gen, source='mol'): + if source =='mol': + fp_refmol = Chem.RDKFingerprint(ref) + fp_genmol = Chem.RDKFingerprint(gen) + sim = DataStructs.TanimotoSimilarity(fp_refmol, fp_genmol) + elif source == 'fp': + sim = DataStructs.TanimotoSimilarity(ref, gen) + else: + raise NotImplementedError('Error: you must choose the mol or fp to compute the similariy') + return sim + + +def compute_fps(mols): + fps = [Chem.RDKFingerprint(i) for i in mols] + return fps + + +def compute_sims(gen_mols, ref_mols): + gen_fps = compute_fps(gen_mols) + ref_fps = compute_fps(ref_mols) + sim_mat = np.zeros([len(gen_fps), len(ref_fps)]) + for gen_id, gen_fp in enumerate(gen_fps): + for ref_id, ref_fp in enumerate(ref_fps): + sim_mat[gen_id][ref_id] = DataStructs.TanimotoSimilarity(gen_fp, ref_fp) + return sim_mat + + +def rm_shared(mols, shared): + ''' + remove the shared structures for a mol list + e.g.: a series of generated scaffold-constrained molecules, to get the generated part + ''' + return [Chem.DeleteSubstructs(i, shared) for i in mols] + + +def anchorfinder(mol, frag): + ''' + Checking the bound bonds and find where is anchor nodes + ''' + anchor_idx = [] + anchor_bonds = [] + match = mol.GetSubstructMatch(frag) + for atom_idx in match: + atom = mol.GetAtomWithIdx(atom_idx) + bonds = atom.GetBonds() + tmp_idx = [] + for bond in bonds: + src = bond.GetBeginAtomIdx() + end = bond.GetEndAtomIdx() + tmp_idx.append(src) + tmp_idx.append(end) + if (src not in match) & (end in match): + anchor_bonds.append(bond.GetIdx()) + if (end not in match) & (src in match): + anchor_bonds.append(bond.GetIdx()) + tmp_idx = set(tmp_idx) + if not tmp_idx.issubset(set(match)): + anchor_idx.append(atom_idx) + return anchor_idx, anchor_bonds + +def find_linker_from_indices(mol, anchor_idx): + ''' + Using the topological search to find the linked substructure + ''' + path = Chem.GetShortestPath(mol,anchor_idx[0],anchor_idx[1]) + return path # I need to discover how to get the substructure according to the path tuple + +def find_linker_from_bonds(mol, bond_indices): + ''' + Using the bond_indices to fragmentation the mol and get the linker with two dymmy atoms + ''' + frags = Chem.FragmentOnSomeBonds(mol, bond_indices, numToBreak=2)[0] + frags = Chem.GetMolFrags(frags, asMols=True) + for frag in frags: + dummy_atom_idxs = [atom.GetIdx() for atom in frag.GetAtoms() if atom.GetAtomicNum() == 0] + if len(dummy_atom_idxs) == 2: + linker = frag + return linker, frags + +def find_genpart(mol, frag, return_large=True): + ''' + Delete fragment in mol, return the residue substructs (generated part) + Optional: + return_max: return the largest frag in the fragments + ''' + ress = Chem.DeleteSubstructs(mol,frag) + ress = Chem.GetMolFrags(ress, asMols=True) + if return_large: + ress_num = [i.GetNumAtoms() for i in ress] + max_id = np.argmax(ress_num) + return ress[max_id] + else: + return ress + + + +import os.path as osp + +def get_FeatureMapScore(query_mol, ref_mol): + + ### + from rdkit.Chem import AllChem, rdShapeHelpers + from rdkit.Chem.FeatMaps import FeatMaps + from rdkit import RDConfig + fdefName = osp.join(RDConfig.RDDataDir, 'BaseFeatures.fdef') + fdef = AllChem.BuildFeatureFactory(fdefName) + fmParams = {} + for k in fdef.GetFeatureFamilies(): + fparams = FeatMaps.FeatMapParams() + fmParams[k] = fparams + + keep = ('Donor', 'Acceptor', 'NegIonizable', 'PosIonizable', + 'ZnBinder', 'Aromatic', 'Hydrophobe', 'LumpedHydrophobe') + ### + + featLists = [] + for m in [query_mol, ref_mol]: + rawFeats = fdef.GetFeaturesForMol(m) + # filter that list down to only include the ones we're intereted in + featLists.append([f for f in rawFeats if f.GetFamily() in keep]) + fms = [FeatMaps.FeatMap(feats=x, weights=[1] * len(x), params=fmParams) for x in featLists] + fms[0].scoreMode=FeatMaps.FeatMapScoreMode.Best + fm_score = fms[0].ScoreFeats(featLists[1]) / min(fms[0].GetNumFeatures(), len(featLists[1])) + + return fm_score + +def calc_SC_RDKit_score(query_mol, ref_mol): + fm_score = get_FeatureMapScore(query_mol, ref_mol) + + protrude_dist = rdShapeHelpers.ShapeProtrudeDist(query_mol, ref_mol, + allowReordering=False) + SC_RDKit_score = 0.5*fm_score + 0.5*(1 - protrude_dist) + #SC_RDKit_score = (1 - protrude_dist) + return SC_RDKit_score \ No newline at end of file diff --git a/utils/masif/6F7I.sdf b/utils/masif/6F7I.sdf new file mode 100644 index 0000000..aaff7fe --- /dev/null +++ b/utils/masif/6F7I.sdf @@ -0,0 +1,644 @@ +6f7i + PyMOL2.5 3D 0 + + 32 35 0 0 0 0 0 0 0 0999 V2000 + 4.4920 -4.9190 77.0870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9880 -18.0180 76.4150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2280 -15.1010 76.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4460 -15.7760 76.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4920 -17.1630 76.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3060 -17.8530 76.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1800 -17.1530 77.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0980 -15.8200 77.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2310 -19.3340 77.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1880 -20.1400 76.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1860 -19.6970 78.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0370 -13.7130 76.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2050 -10.4550 75.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0790 -9.4090 76.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6910 -9.2700 74.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0480 -10.3500 74.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6090 -8.2280 75.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8000 -8.3130 76.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0500 -7.2160 77.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9050 -6.4700 76.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3560 -7.1300 75.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2240 -9.5890 77.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8900 -9.1190 79.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2170 -9.0060 77.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5240 -11.5690 76.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9870 -12.8090 76.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1530 -13.0860 75.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6070 -10.2000 79.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0440 -21.0910 78.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4510 -20.8890 80.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2440 -19.6850 80.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2610 -18.7330 79.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 4 4 0 0 0 0 + 3 8 4 0 0 0 0 + 3 12 1 0 0 0 0 + 4 5 4 0 0 0 0 + 2 5 1 0 0 0 0 + 5 6 4 0 0 0 0 + 6 7 4 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 4 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 32 1 0 0 0 0 + 13 14 4 0 0 0 0 + 13 16 4 0 0 0 0 + 13 25 1 0 0 0 0 + 14 18 4 0 0 0 0 + 14 22 1 0 0 0 0 + 15 16 4 0 0 0 0 + 15 17 4 0 0 0 0 + 17 18 4 0 0 0 0 + 17 21 4 0 0 0 0 + 18 19 4 0 0 0 0 + 1 20 1 0 0 0 0 + 19 20 4 0 0 0 0 + 20 21 4 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 12 26 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 2 0 0 0 0 + 23 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 31 32 1 0 0 0 0 +M END +> +HEADER HYDROLASE 09-DEC-17 6F7I +TITLE HUMAN MALT1(329-728) IN COMPLEX WITH MLT-747 +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: MUCOSA-ASSOCIATED LYMPHOID TISSUE LYMPHOMA TRANSLOCATION +COMPND 3 PROTEIN 1; +COMPND 4 CHAIN: A, B; +COMPND 5 SYNONYM: MALT LYMPHOMA-ASSOCIATED TRANSLOCATION,PARACASPASE; +COMPND 6 EC: 3.4.22.-; +COMPND 7 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; +SOURCE 3 ORGANISM_COMMON: HUMAN; +SOURCE 4 ORGANISM_TAXID: 9606; +SOURCE 5 GENE: MALT1, MLT; +SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); +SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; +SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; +SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET28A +KEYWDS DIMER, EXOSITE BINDER, HYDROLASE +EXPDTA X-RAY DIFFRACTION +AUTHOR M.RENATUS,M.RENATUS +REVDAT 3 27-FEB-19 6F7I 1 JRNL +REVDAT 2 13-FEB-19 6F7I 1 JRNL +REVDAT 1 02-JAN-19 6F7I 0 +JRNL AUTH J.QUANCARD,T.KLEIN,S.Y.FUNG,M.RENATUS,N.HUGHES,L.ISRAEL, +JRNL AUTH 2 J.J.PRIATEL,S.KANG,M.A.BLANK,R.I.VINER,J.BLANK,A.SCHLAPBACH, +JRNL AUTH 3 P.ERBEL,J.KIZHAKKEDATHU,F.VILLARD,R.HERSPERGER,S.E.TURVEY, +JRNL AUTH 4 J.EDER,F.BORNANCIN,C.M.OVERALL +JRNL TITL AN ALLOSTERIC MALT1 INHIBITOR IS A MOLECULAR CORRECTOR +JRNL TITL 2 RESCUING FUNCTION IN AN IMMUNODEFICIENT PATIENT. +JRNL REF NAT. CHEM. BIOL. V. 15 304 2019 +JRNL REFN ESSN 1552-4469 +JRNL PMID 30692685 +JRNL DOI 10.1038/S41589-018-0222-1 +REMARK 2 +REMARK 2 RESOLUTION. 2.43 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : BUSTER 2.11.7 +REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER, +REMARK 3 : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN, +REMARK 3 : WOMACK,MATTHEWS,TEN EYCK,TRONRUD +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.43 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 68.26 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 COMPLETENESS FOR RANGE (%) : 99.6 +REMARK 3 NUMBER OF REFLECTIONS : 35260 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM +REMARK 3 R VALUE (WORKING + TEST SET) : 0.192 +REMARK 3 R VALUE (WORKING SET) : 0.190 +REMARK 3 FREE R VALUE : 0.218 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.960 +REMARK 3 FREE R VALUE TEST SET COUNT : 1749 +REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : 18 +REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 2.43 +REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 2.50 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.93 +REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 2849 +REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.2265 +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 2724 +REMARK 3 BIN R VALUE (WORKING SET) : 0.2257 +REMARK 3 BIN FREE R VALUE : 0.2440 +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 4.39 +REMARK 3 BIN FREE R VALUE TEST SET COUNT : 125 +REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 5705 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 78 +REMARK 3 SOLVENT ATOMS : 89 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : 67.88 +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 65.62 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : -7.79000 +REMARK 3 B22 (A**2) : -5.84470 +REMARK 3 B33 (A**2) : 13.63480 +REMARK 3 B12 (A**2) : 0.00000 +REMARK 3 B13 (A**2) : -2.35630 +REMARK 3 B23 (A**2) : 0.00000 +REMARK 3 +REMARK 3 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.310 +REMARK 3 DPI (BLOW EQ-10) BASED ON R VALUE (A) : 0.304 +REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : 0.209 +REMARK 3 DPI (CRUICKSHANK) BASED ON R VALUE (A) : 0.325 +REMARK 3 DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : 0.216 +REMARK 3 +REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797 +REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601 +REMARK 3 +REMARK 3 CORRELATION COEFFICIENTS. +REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.938 +REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.928 +REMARK 3 +REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15 +REMARK 3 TERM COUNT WEIGHT FUNCTION. +REMARK 3 BOND LENGTHS : 5888 ; 2.000 ; HARMONIC +REMARK 3 BOND ANGLES : 7961 ; 2.000 ; HARMONIC +REMARK 3 TORSION ANGLES : 2088 ; 2.000 ; SINUSOIDAL +REMARK 3 TRIGONAL CARBON PLANES : 162 ; 2.000 ; HARMONIC +REMARK 3 GENERAL PLANES : 823 ; 5.000 ; HARMONIC +REMARK 3 ISOTROPIC THERMAL FACTORS : 5888 ; 20.000 ; HARMONIC +REMARK 3 BAD NON-BONDED CONTACTS : 0 ; 5.000 ; SEMIHARMONIC +REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL +REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL +REMARK 3 CHIRAL IMPROPER TORSION : 746 ; 5.000 ; SEMIHARMONIC +REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL +REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL +REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL +REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL +REMARK 3 IDEAL-DIST CONTACT TERM : 6413 ; 4.000 ; SEMIHARMONIC +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 BOND LENGTHS (A) : 0.010 +REMARK 3 BOND ANGLES (DEGREES) : 1.16 +REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.13 +REMARK 3 OTHER TORSION ANGLES (DEGREES) : 19.31 +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 6F7I COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 09-DEC-17. +REMARK 100 THE DEPOSITION ID IS D_1200007889. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 29-NOV-15 +REMARK 200 TEMPERATURE (KELVIN) : 100.0 +REMARK 200 PH : NULL +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : SLS +REMARK 200 BEAMLINE : X10SA +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : PIXEL +REMARK 200 DETECTOR MANUFACTURER : DECTRIS PILATUS 2M +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS +REMARK 200 DATA SCALING SOFTWARE : XSCALE +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 35514 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.420 +REMARK 200 RESOLUTION RANGE LOW (A) : 68.260 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 99.6 +REMARK 200 DATA REDUNDANCY : 3.400 +REMARK 200 R MERGE (I) : 0.04500 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 16.6000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.42 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.43 +REMARK 200 COMPLETENESS FOR SHELL (%) : 99.7 +REMARK 200 DATA REDUNDANCY IN SHELL : 3.60 +REMARK 200 R MERGE FOR SHELL (I) : 0.58800 +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : 2.100 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: PHASER +REMARK 200 STARTING MODEL: 1XEJI +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 52.94 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.61 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 12 MG/ML, 25MM HEPES PH7.5, 50MM NACL, +REMARK 280 1MM TCEP, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294.0K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 54.48500 +REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 2310 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 32490 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 GLY A 325 +REMARK 465 PRO A 326 +REMARK 465 GLY A 327 +REMARK 465 SER A 328 +REMARK 465 ASP A 329 +REMARK 465 ASN A 330 +REMARK 465 LYS A 331 +REMARK 465 GLU A 332 +REMARK 465 GLN A 333 +REMARK 465 THR A 334 +REMARK 465 THR A 335 +REMARK 465 ASP A 336 +REMARK 465 LYS A 466 +REMARK 465 ARG A 467 +REMARK 465 ASN A 468 +REMARK 465 ASP A 469 +REMARK 465 TYR A 470 +REMARK 465 ASP A 471 +REMARK 465 ASP A 472 +REMARK 465 THR A 473 +REMARK 465 ILE A 474 +REMARK 465 PRO A 475 +REMARK 465 ILE A 476 +REMARK 465 LEU A 477 +REMARK 465 ASP A 478 +REMARK 465 ALA A 479 +REMARK 465 LEU A 480 +REMARK 465 LYS A 481 +REMARK 465 GLY A 495 +REMARK 465 ALA A 496 +REMARK 465 GLU A 497 +REMARK 465 ALA A 498 +REMARK 465 PHE A 499 +REMARK 465 GLU A 500 +REMARK 465 ILE A 501 +REMARK 465 GLN A 502 +REMARK 465 HIS A 503 +REMARK 465 MET A 717 +REMARK 465 HIS A 718 +REMARK 465 ARG A 719 +REMARK 465 GLY A 720 +REMARK 465 LEU A 721 +REMARK 465 GLY A 722 +REMARK 465 ARG A 723 +REMARK 465 LYS A 724 +REMARK 465 THR A 725 +REMARK 465 CYS A 726 +REMARK 465 PHE A 727 +REMARK 465 GLN A 728 +REMARK 465 GLY B 325 +REMARK 465 PRO B 326 +REMARK 465 GLY B 327 +REMARK 465 SER B 328 +REMARK 465 ASP B 329 +REMARK 465 ASN B 330 +REMARK 465 LYS B 331 +REMARK 465 GLU B 332 +REMARK 465 GLN B 333 +REMARK 465 THR B 334 +REMARK 465 THR B 335 +REMARK 465 LYS B 466 +REMARK 465 ARG B 467 +REMARK 465 ASN B 468 +REMARK 465 ASP B 469 +REMARK 465 TYR B 470 +REMARK 465 ASP B 471 +REMARK 465 ASP B 472 +REMARK 465 THR B 473 +REMARK 465 ILE B 474 +REMARK 465 PRO B 475 +REMARK 465 ILE B 476 +REMARK 465 LEU B 477 +REMARK 465 ASP B 478 +REMARK 465 ALA B 479 +REMARK 465 LEU B 480 +REMARK 465 LYS B 481 +REMARK 465 VAL B 482 +REMARK 465 HIS B 718 +REMARK 465 ARG B 719 +REMARK 465 GLY B 720 +REMARK 465 LEU B 721 +REMARK 465 GLY B 722 +REMARK 465 ARG B 723 +REMARK 465 LYS B 724 +REMARK 465 THR B 725 +REMARK 465 CYS B 726 +REMARK 465 PHE B 727 +REMARK 465 GLN B 728 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 MET A 351 -46.60 -130.01 +REMARK 500 CYS A 493 0.97 -152.68 +REMARK 500 LYS A 538 -38.46 -138.03 +REMARK 500 THR A 567 97.58 -28.58 +REMARK 500 GLU A 680 -167.56 -103.13 +REMARK 500 LEU A 711 -134.01 54.75 +REMARK 500 HIS B 503 -124.03 -77.54 +REMARK 500 THR B 567 97.96 -33.36 +REMARK 500 TYR B 569 43.48 -73.81 +REMARK 500 ILE B 626 -63.44 -99.74 +REMARK 500 SER B 660 -36.02 -33.14 +REMARK 500 GLU B 680 -168.08 -103.36 +REMARK 500 LEU B 711 -134.62 54.03 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue CW5 A 801 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue MG A 802 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC3 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue MG A 803 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC4 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 804 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC5 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue CW5 B 801 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC6 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue GOL B 802 +DBREF 6F7I A 329 728 UNP Q9UDY8 MALT1_HUMAN 329 728 +DBREF 6F7I B 329 728 UNP Q9UDY8 MALT1_HUMAN 329 728 +SEQADV 6F7I GLY A 325 UNP Q9UDY8 EXPRESSION TAG +SEQADV 6F7I PRO A 326 UNP Q9UDY8 EXPRESSION TAG +SEQADV 6F7I GLY A 327 UNP Q9UDY8 EXPRESSION TAG +SEQADV 6F7I SER A 328 UNP Q9UDY8 EXPRESSION TAG +SEQADV 6F7I GLY B 325 UNP Q9UDY8 EXPRESSION TAG +SEQADV 6F7I PRO B 326 UNP Q9UDY8 EXPRESSION TAG +SEQADV 6F7I GLY B 327 UNP Q9UDY8 EXPRESSION TAG +SEQADV 6F7I SER B 328 UNP Q9UDY8 EXPRESSION TAG +SEQRES 1 A 404 GLY PRO GLY SER ASP ASN LYS GLU GLN THR THR ASP GLN +SEQRES 2 A 404 PRO LEU ALA LYS ASP LYS VAL ALA LEU LEU ILE GLY ASN +SEQRES 3 A 404 MET ASN TYR ARG GLU HIS PRO LYS LEU LYS ALA PRO LEU +SEQRES 4 A 404 VAL ASP VAL TYR GLU LEU THR ASN LEU LEU ARG GLN LEU +SEQRES 5 A 404 ASP PHE LYS VAL VAL SER LEU LEU ASP LEU THR GLU TYR +SEQRES 6 A 404 GLU MET ARG ASN ALA VAL ASP GLU PHE LEU LEU LEU LEU +SEQRES 7 A 404 ASP LYS GLY VAL TYR GLY LEU LEU TYR TYR ALA GLY HIS +SEQRES 8 A 404 GLY TYR GLU ASN PHE GLY ASN SER PHE MET VAL PRO VAL +SEQRES 9 A 404 ASP ALA PRO ASN PRO TYR ARG SER GLU ASN CYS LEU CYS +SEQRES 10 A 404 VAL GLN ASN ILE LEU LYS LEU MET GLN GLU LYS GLU THR +SEQRES 11 A 404 GLY LEU ASN VAL PHE LEU LEU ASP MET CYS ARG LYS ARG +SEQRES 12 A 404 ASN ASP TYR ASP ASP THR ILE PRO ILE LEU ASP ALA LEU +SEQRES 13 A 404 LYS VAL THR ALA ASN ILE VAL PHE GLY TYR ALA THR CYS +SEQRES 14 A 404 GLN GLY ALA GLU ALA PHE GLU ILE GLN HIS SER GLY LEU +SEQRES 15 A 404 ALA ASN GLY ILE PHE MET LYS PHE LEU LYS ASP ARG LEU +SEQRES 16 A 404 LEU GLU ASP LYS LYS ILE THR VAL LEU LEU ASP GLU VAL +SEQRES 17 A 404 ALA GLU ASP MET GLY LYS CYS HIS LEU THR LYS GLY LYS +SEQRES 18 A 404 GLN ALA LEU GLU ILE ARG SER SER LEU SER GLU LYS ARG +SEQRES 19 A 404 ALA LEU THR ASP PRO ILE GLN GLY THR GLU TYR SER ALA +SEQRES 20 A 404 GLU SER LEU VAL ARG ASN LEU GLN TRP ALA LYS ALA HIS +SEQRES 21 A 404 GLU LEU PRO GLU SER MET CYS LEU LYS PHE ASP CYS GLY +SEQRES 22 A 404 VAL GLN ILE GLN LEU GLY PHE ALA ALA GLU PHE SER ASN +SEQRES 23 A 404 VAL MET ILE ILE TYR THR SER ILE VAL TYR LYS PRO PRO +SEQRES 24 A 404 GLU ILE ILE MET CYS ASP ALA TYR VAL THR ASP PHE PRO +SEQRES 25 A 404 LEU ASP LEU ASP ILE ASP PRO LYS ASP ALA ASN LYS GLY +SEQRES 26 A 404 THR PRO GLU GLU THR GLY SER TYR LEU VAL SER LYS ASP +SEQRES 27 A 404 LEU PRO LYS HIS CYS LEU TYR THR ARG LEU SER SER LEU +SEQRES 28 A 404 GLN LYS LEU LYS GLU HIS LEU VAL PHE THR VAL CYS LEU +SEQRES 29 A 404 SER TYR GLN TYR SER GLY LEU GLU ASP THR VAL GLU ASP +SEQRES 30 A 404 LYS GLN GLU VAL ASN VAL GLY LYS PRO LEU ILE ALA LYS +SEQRES 31 A 404 LEU ASP MET HIS ARG GLY LEU GLY ARG LYS THR CYS PHE +SEQRES 32 A 404 GLN +SEQRES 1 B 404 GLY PRO GLY SER ASP ASN LYS GLU GLN THR THR ASP GLN +SEQRES 2 B 404 PRO LEU ALA LYS ASP LYS VAL ALA LEU LEU ILE GLY ASN +SEQRES 3 B 404 MET ASN TYR ARG GLU HIS PRO LYS LEU LYS ALA PRO LEU +SEQRES 4 B 404 VAL ASP VAL TYR GLU LEU THR ASN LEU LEU ARG GLN LEU +SEQRES 5 B 404 ASP PHE LYS VAL VAL SER LEU LEU ASP LEU THR GLU TYR +SEQRES 6 B 404 GLU MET ARG ASN ALA VAL ASP GLU PHE LEU LEU LEU LEU +SEQRES 7 B 404 ASP LYS GLY VAL TYR GLY LEU LEU TYR TYR ALA GLY HIS +SEQRES 8 B 404 GLY TYR GLU ASN PHE GLY ASN SER PHE MET VAL PRO VAL +SEQRES 9 B 404 ASP ALA PRO ASN PRO TYR ARG SER GLU ASN CYS LEU CYS +SEQRES 10 B 404 VAL GLN ASN ILE LEU LYS LEU MET GLN GLU LYS GLU THR +SEQRES 11 B 404 GLY LEU ASN VAL PHE LEU LEU ASP MET CYS ARG LYS ARG +SEQRES 12 B 404 ASN ASP TYR ASP ASP THR ILE PRO ILE LEU ASP ALA LEU +SEQRES 13 B 404 LYS VAL THR ALA ASN ILE VAL PHE GLY TYR ALA THR CYS +SEQRES 14 B 404 GLN GLY ALA GLU ALA PHE GLU ILE GLN HIS SER GLY LEU +SEQRES 15 B 404 ALA ASN GLY ILE PHE MET LYS PHE LEU LYS ASP ARG LEU +SEQRES 16 B 404 LEU GLU ASP LYS LYS ILE THR VAL LEU LEU ASP GLU VAL +SEQRES 17 B 404 ALA GLU ASP MET GLY LYS CYS HIS LEU THR LYS GLY LYS +SEQRES 18 B 404 GLN ALA LEU GLU ILE ARG SER SER LEU SER GLU LYS ARG +SEQRES 19 B 404 ALA LEU THR ASP PRO ILE GLN GLY THR GLU TYR SER ALA +SEQRES 20 B 404 GLU SER LEU VAL ARG ASN LEU GLN TRP ALA LYS ALA HIS +SEQRES 21 B 404 GLU LEU PRO GLU SER MET CYS LEU LYS PHE ASP CYS GLY +SEQRES 22 B 404 VAL GLN ILE GLN LEU GLY PHE ALA ALA GLU PHE SER ASN +SEQRES 23 B 404 VAL MET ILE ILE TYR THR SER ILE VAL TYR LYS PRO PRO +SEQRES 24 B 404 GLU ILE ILE MET CYS ASP ALA TYR VAL THR ASP PHE PRO +SEQRES 25 B 404 LEU ASP LEU ASP ILE ASP PRO LYS ASP ALA ASN LYS GLY +SEQRES 26 B 404 THR PRO GLU GLU THR GLY SER TYR LEU VAL SER LYS ASP +SEQRES 27 B 404 LEU PRO LYS HIS CYS LEU TYR THR ARG LEU SER SER LEU +SEQRES 28 B 404 GLN LYS LEU LYS GLU HIS LEU VAL PHE THR VAL CYS LEU +SEQRES 29 B 404 SER TYR GLN TYR SER GLY LEU GLU ASP THR VAL GLU ASP +SEQRES 30 B 404 LYS GLN GLU VAL ASN VAL GLY LYS PRO LEU ILE ALA LYS +SEQRES 31 B 404 LEU ASP MET HIS ARG GLY LEU GLY ARG LYS THR CYS PHE +SEQRES 32 B 404 GLN +HET CW5 A 801 32 +HET MG A 802 1 +HET MG A 803 1 +HET GOL A 804 6 +HET CW5 B 801 32 +HET GOL B 802 6 +HETNAM CW5 1-[2-CHLORANYL-7-[(1~{S})-1-METHOXYETHYL]PYRAZOLO[1,5- +HETNAM 2 CW5 A]PYRIMIDIN-6-YL]-3-(5-CHLORANYL-6-PYRROLIDIN-1- +HETNAM 3 CW5 YLCARBONYL-PYRIDIN-3-YL)UREA +HETNAM MG MAGNESIUM ION +HETNAM GOL GLYCEROL +HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL +FORMUL 3 CW5 2(C20 H21 CL2 N7 O3) +FORMUL 4 MG 2(MG 2+) +FORMUL 6 GOL 2(C3 H8 O3) +FORMUL 9 HOH *89(H2 O) +HELIX 1 AA1 LYS A 360 LEU A 376 1 17 +HELIX 2 AA2 THR A 387 LEU A 400 1 14 +HELIX 3 AA3 ARG A 435 CYS A 439 5 5 +HELIX 4 AA4 VAL A 442 GLU A 451 1 10 +HELIX 5 AA5 GLY A 509 LYS A 516 1 8 +HELIX 6 AA6 LYS A 524 GLY A 537 1 14 +HELIX 7 AA7 SER A 570 ALA A 583 1 14 +HELIX 8 AA8 PRO A 636 ASP A 640 5 5 +HELIX 9 AA9 ASP A 642 ALA A 646 5 5 +HELIX 10 AB1 THR A 650 GLY A 655 5 6 +HELIX 11 AB2 VAL A 659 LEU A 663 5 5 +HELIX 12 AB3 SER A 674 LEU A 678 5 5 +HELIX 13 AB4 PRO A 710 LEU A 715 5 6 +HELIX 14 AB5 LYS B 360 LEU B 376 1 17 +HELIX 15 AB6 THR B 387 LEU B 400 1 14 +HELIX 16 AB7 ARG B 435 CYS B 439 5 5 +HELIX 17 AB8 VAL B 442 GLU B 451 1 10 +HELIX 18 AB9 GLY B 509 LYS B 516 1 8 +HELIX 19 AC1 LYS B 524 CYS B 539 1 16 +HELIX 20 AC2 SER B 570 ALA B 583 1 14 +HELIX 21 AC3 PRO B 636 ASP B 640 5 5 +HELIX 22 AC4 ASP B 642 ALA B 646 5 5 +HELIX 23 AC5 THR B 650 GLY B 655 5 6 +HELIX 24 AC6 SER B 674 LEU B 678 5 5 +HELIX 25 AC7 PRO B 710 LEU B 715 5 6 +SHEET 1 AA112 LYS A 379 LEU A 384 0 +SHEET 2 AA112 LYS A 343 GLY A 349 1 N LEU A 347 O LEU A 383 +SHEET 3 AA112 TYR A 407 ASN A 419 1 O TYR A 411 N LEU A 346 +SHEET 4 AA112 LEU A 456 CYS A 464 1 O LEU A 460 N LEU A 410 +SHEET 5 AA112 ILE A 486 THR A 492 1 O GLY A 489 N LEU A 461 +SHEET 6 AA112 LEU A 548 SER A 552 -1 O ARG A 551 N PHE A 488 +SHEET 7 AA112 GLN B 546 SER B 552 -1 O SER B 552 N ILE A 550 +SHEET 8 AA112 ILE B 486 GLN B 494 -1 N TYR B 490 O GLU B 549 +SHEET 9 AA112 LEU B 456 ARG B 465 1 N LEU B 461 O GLY B 489 +SHEET 10 AA112 TYR B 407 ASN B 419 1 N LEU B 410 O LEU B 460 +SHEET 11 AA112 LYS B 343 GLY B 349 1 N LEU B 346 O TYR B 411 +SHEET 12 AA112 LYS B 379 LEU B 384 1 O LEU B 383 N LEU B 347 +SHEET 1 AA212 LEU A 440 CYS A 441 0 +SHEET 2 AA212 ASN A 422 MET A 425 -1 N MET A 425 O LEU A 440 +SHEET 3 AA212 TYR A 407 ASN A 419 -1 N ASN A 419 O ASN A 422 +SHEET 4 AA212 LEU A 456 CYS A 464 1 O LEU A 460 N LEU A 410 +SHEET 5 AA212 ILE A 486 THR A 492 1 O GLY A 489 N LEU A 461 +SHEET 6 AA212 LEU A 548 SER A 552 -1 O ARG A 551 N PHE A 488 +SHEET 7 AA212 GLN B 546 SER B 552 -1 O SER B 552 N ILE A 550 +SHEET 8 AA212 ILE B 486 GLN B 494 -1 N TYR B 490 O GLU B 549 +SHEET 9 AA212 LEU B 456 ARG B 465 1 N LEU B 461 O GLY B 489 +SHEET 10 AA212 TYR B 407 ASN B 419 1 N LEU B 410 O LEU B 460 +SHEET 11 AA212 ASN B 422 MET B 425 -1 O ASN B 422 N ASN B 419 +SHEET 12 AA212 LEU B 440 CYS B 441 -1 O LEU B 440 N MET B 425 +SHEET 1 AA3 4 MET A 590 LYS A 593 0 +SHEET 2 AA3 4 GLN A 599 PHE A 608 -1 O ILE A 600 N LEU A 592 +SHEET 3 AA3 4 VAL A 611 TYR A 620 -1 O TYR A 615 N GLY A 603 +SHEET 4 AA3 4 LEU A 668 LEU A 672 -1 O LEU A 672 N MET A 612 +SHEET 1 AA4 3 ILE A 625 THR A 633 0 +SHEET 2 AA4 3 VAL A 683 TYR A 692 -1 O THR A 685 N THR A 633 +SHEET 3 AA4 3 VAL A 699 ASN A 706 -1 O VAL A 705 N PHE A 684 +SHEET 1 AA5 4 MET B 590 LYS B 593 0 +SHEET 2 AA5 4 GLN B 599 PHE B 608 -1 O ILE B 600 N LEU B 592 +SHEET 3 AA5 4 VAL B 611 TYR B 620 -1 O TYR B 615 N GLY B 603 +SHEET 4 AA5 4 LEU B 668 LEU B 672 -1 O LEU B 672 N MET B 612 +SHEET 1 AA6 3 ILE B 625 THR B 633 0 +SHEET 2 AA6 3 VAL B 683 TYR B 692 -1 O THR B 685 N THR B 633 +SHEET 3 AA6 3 VAL B 699 ASN B 706 -1 O VAL B 705 N PHE B 684 +LINK OE2 GLU A 652 MG MG A 803 1555 1555 2.26 +LINK OE2 GLU A 653 MG MG A 802 1555 1555 2.93 +CISPEP 1 ASN A 432 PRO A 433 0 1.14 +CISPEP 2 ASN B 432 PRO B 433 0 1.70 +SITE 1 AC1 14 ALA A 345 LEU A 346 LYS A 379 VAL A 381 +SITE 2 AC1 14 GLU A 390 ASN A 393 ALA A 394 GLU A 397 +SITE 3 AC1 14 LEU A 401 GLN A 579 GLN A 676 ILE A 712 +SITE 4 AC1 14 LEU A 715 ASP A 716 +SITE 1 AC2 3 LYS A 648 GLY A 649 GLU A 653 +SITE 1 AC3 3 GLU A 652 TYR A 657 SER A 660 +SITE 1 AC4 4 ARG A 392 CYS A 441 ASN A 444 ILE A 445 +SITE 1 AC5 17 ALA B 345 LEU B 346 LYS B 379 VAL B 381 +SITE 2 AC5 17 GLU B 390 ASN B 393 ALA B 394 GLU B 397 +SITE 3 AC5 17 PHE B 398 LEU B 401 GLN B 579 TRP B 580 +SITE 4 AC5 17 ALA B 583 GLN B 676 ILE B 712 LEU B 715 +SITE 5 AC5 17 MET B 717 +SITE 1 AC6 4 ARG B 392 CYS B 441 ASN B 444 ILE B 445 +CRYST1 64.200 108.970 73.510 90.00 111.79 90.00 P 1 21 1 4 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.015576 0.000000 0.006227 0.00000 +SCALE2 0.000000 0.009177 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.014650 0.00000 + + +$$$$ diff --git a/utils/masif/6F7I_noligand.pdb b/utils/masif/6F7I_noligand.pdb new file mode 100644 index 0000000..cb5cc1f --- /dev/null +++ b/utils/masif/6F7I_noligand.pdb @@ -0,0 +1,5888 @@ +CRYST1 64.200 108.970 73.510 90.00 111.79 90.00 P 1 21 1 1 +ATOM 1 N GLN A 337 30.716 8.390 42.980 1.00 79.39 N +ATOM 2 CA GLN A 337 31.349 7.075 43.081 1.00 78.54 C +ATOM 3 C GLN A 337 30.498 5.962 42.437 1.00 79.99 C +ATOM 4 O GLN A 337 31.071 5.265 41.593 1.00 80.14 O +ATOM 5 CB GLN A 337 31.766 6.729 44.531 1.00 79.78 C +ATOM 6 CG GLN A 337 32.570 5.428 44.655 1.00 95.21 C +ATOM 7 CD GLN A 337 33.654 5.471 45.713 1.00120.49 C +ATOM 8 NE2 GLN A 337 33.314 5.887 46.932 1.00110.26 N +ATOM 9 OE1 GLN A 337 34.807 5.099 45.459 1.00117.98 O +ATOM 10 N PRO A 338 29.182 5.733 42.763 1.00 73.27 N +ATOM 11 CA PRO A 338 28.472 4.640 42.083 1.00 71.16 C +ATOM 12 C PRO A 338 28.087 5.020 40.654 1.00 69.13 C +ATOM 13 O PRO A 338 27.803 6.191 40.367 1.00 67.24 O +ATOM 14 CB PRO A 338 27.261 4.359 42.988 1.00 73.01 C +ATOM 15 CG PRO A 338 27.418 5.267 44.190 1.00 78.05 C +ATOM 16 CD PRO A 338 28.282 6.400 43.730 1.00 74.23 C +ATOM 17 N LEU A 339 28.126 4.026 39.747 1.00 62.46 N +ATOM 18 CA LEU A 339 27.859 4.260 38.331 1.00 61.70 C +ATOM 19 C LEU A 339 26.898 3.254 37.724 1.00 62.39 C +ATOM 20 O LEU A 339 26.825 2.090 38.156 1.00 62.65 O +ATOM 21 CB LEU A 339 29.181 4.232 37.509 1.00 61.80 C +ATOM 22 CG LEU A 339 30.335 5.136 37.952 1.00 66.07 C +ATOM 23 CD1 LEU A 339 31.659 4.576 37.484 1.00 65.73 C +ATOM 24 CD2 LEU A 339 30.140 6.569 37.485 1.00 67.29 C +ATOM 25 N ALA A 340 26.217 3.692 36.659 1.00 55.47 N +ATOM 26 CA ALA A 340 25.295 2.854 35.897 1.00 53.34 C +ATOM 27 C ALA A 340 25.977 2.398 34.608 1.00 54.63 C +ATOM 28 O ALA A 340 26.636 3.213 33.970 1.00 55.37 O +ATOM 29 CB ALA A 340 24.041 3.659 35.561 1.00 53.53 C +ATOM 30 N LYS A 341 25.806 1.126 34.200 1.00 49.73 N +ATOM 31 CA LYS A 341 26.314 0.650 32.898 1.00 49.44 C +ATOM 32 C LYS A 341 25.479 1.358 31.818 1.00 54.61 C +ATOM 33 O LYS A 341 26.002 1.849 30.820 1.00 55.94 O +ATOM 34 CB LYS A 341 26.170 -0.875 32.742 1.00 50.19 C +ATOM 35 CG LYS A 341 26.893 -1.398 31.512 1.00 63.17 C +ATOM 36 CD LYS A 341 26.591 -2.862 31.235 1.00 80.47 C +ATOM 37 CE LYS A 341 27.817 -3.717 31.360 1.00 88.54 C +ATOM 38 NZ LYS A 341 27.466 -5.156 31.472 1.00 92.94 N1+ +ATOM 39 N ASP A 342 24.176 1.443 32.066 1.00 50.51 N +ATOM 40 CA ASP A 342 23.207 2.104 31.207 1.00 49.21 C +ATOM 41 C ASP A 342 22.010 2.479 32.085 1.00 52.03 C +ATOM 42 O ASP A 342 21.960 2.110 33.267 1.00 51.53 O +ATOM 43 CB ASP A 342 22.774 1.156 30.061 1.00 50.14 C +ATOM 44 CG ASP A 342 22.275 1.852 28.802 1.00 56.70 C +ATOM 45 OD1 ASP A 342 22.241 3.115 28.787 1.00 53.77 O +ATOM 46 OD2 ASP A 342 21.930 1.141 27.827 1.00 65.18 O1- +ATOM 47 N LYS A 343 21.058 3.215 31.506 1.00 46.33 N +ATOM 48 CA LYS A 343 19.849 3.661 32.174 1.00 44.52 C +ATOM 49 C LYS A 343 18.696 3.476 31.194 1.00 48.04 C +ATOM 50 O LYS A 343 18.609 4.175 30.178 1.00 48.46 O +ATOM 51 CB LYS A 343 19.978 5.122 32.601 1.00 45.30 C +ATOM 52 CG LYS A 343 20.921 5.344 33.751 1.00 44.24 C +ATOM 53 CD LYS A 343 20.928 6.819 34.055 1.00 45.32 C +ATOM 54 CE LYS A 343 21.641 7.109 35.334 1.00 46.23 C +ATOM 55 NZ LYS A 343 21.597 8.563 35.618 1.00 51.70 N1+ +ATOM 56 N VAL A 344 17.833 2.490 31.484 1.00 43.55 N +ATOM 57 CA VAL A 344 16.691 2.109 30.647 1.00 41.71 C +ATOM 58 C VAL A 344 15.383 2.157 31.426 1.00 43.51 C +ATOM 59 O VAL A 344 15.370 1.836 32.606 1.00 41.93 O +ATOM 60 CB VAL A 344 16.909 0.749 29.917 1.00 43.92 C +ATOM 61 CG1 VAL A 344 18.101 0.833 28.964 1.00 43.65 C +ATOM 62 CG2 VAL A 344 17.064 -0.415 30.888 1.00 42.79 C +ATOM 63 N ALA A 345 14.291 2.578 30.774 1.00 41.83 N +ATOM 64 CA ALA A 345 12.985 2.685 31.426 1.00 41.90 C +ATOM 65 C ALA A 345 11.805 2.324 30.529 1.00 44.35 C +ATOM 66 O ALA A 345 11.804 2.668 29.350 1.00 42.95 O +ATOM 67 CB ALA A 345 12.794 4.085 32.008 1.00 42.59 C +ATOM 68 N LEU A 346 10.794 1.628 31.112 1.00 39.76 N +ATOM 69 CA LEU A 346 9.516 1.282 30.472 1.00 38.12 C +ATOM 70 C LEU A 346 8.380 1.858 31.330 1.00 41.89 C +ATOM 71 O LEU A 346 8.244 1.529 32.504 1.00 42.28 O +ATOM 72 CB LEU A 346 9.340 -0.227 30.257 1.00 37.31 C +ATOM 73 CG LEU A 346 7.961 -0.687 29.733 1.00 40.01 C +ATOM 74 CD1 LEU A 346 7.620 -0.059 28.348 1.00 37.34 C +ATOM 75 CD2 LEU A 346 7.902 -2.187 29.663 1.00 39.82 C +ATOM 76 N LEU A 347 7.621 2.768 30.744 1.00 39.28 N +ATOM 77 CA LEU A 347 6.523 3.482 31.393 1.00 38.59 C +ATOM 78 C LEU A 347 5.250 3.137 30.652 1.00 38.99 C +ATOM 79 O LEU A 347 5.203 3.333 29.443 1.00 37.34 O +ATOM 80 CB LEU A 347 6.799 5.002 31.297 1.00 39.03 C +ATOM 81 CG LEU A 347 7.593 5.677 32.431 1.00 44.02 C +ATOM 82 CD1 LEU A 347 8.932 5.000 32.722 1.00 41.75 C +ATOM 83 CD2 LEU A 347 7.828 7.112 32.114 1.00 45.43 C +ATOM 84 N ILE A 348 4.252 2.563 31.357 1.00 36.57 N +ATOM 85 CA ILE A 348 2.955 2.141 30.804 1.00 36.05 C +ATOM 86 C ILE A 348 1.822 2.854 31.518 1.00 39.50 C +ATOM 87 O ILE A 348 1.742 2.802 32.735 1.00 39.68 O +ATOM 88 CB ILE A 348 2.778 0.584 30.793 1.00 38.64 C +ATOM 89 CG1 ILE A 348 3.898 -0.093 29.957 1.00 38.53 C +ATOM 90 CG2 ILE A 348 1.357 0.173 30.280 1.00 38.55 C +ATOM 91 CD1 ILE A 348 4.039 -1.640 30.100 1.00 37.84 C +ATOM 92 N GLY A 349 0.974 3.529 30.749 1.00 36.43 N +ATOM 93 CA GLY A 349 -0.179 4.256 31.254 1.00 36.45 C +ATOM 94 C GLY A 349 -1.460 3.733 30.637 1.00 42.62 C +ATOM 95 O GLY A 349 -1.655 3.885 29.433 1.00 42.20 O +ATOM 96 N ASN A 350 -2.329 3.085 31.440 1.00 39.59 N +ATOM 97 CA ASN A 350 -3.609 2.560 30.946 1.00 40.04 C +ATOM 98 C ASN A 350 -4.789 3.429 31.404 1.00 47.02 C +ATOM 99 O ASN A 350 -4.943 3.716 32.587 1.00 44.16 O +ATOM 100 CB ASN A 350 -3.789 1.091 31.293 1.00 36.27 C +ATOM 101 CG ASN A 350 -2.947 0.161 30.483 1.00 41.77 C +ATOM 102 ND2 ASN A 350 -2.827 -1.079 30.922 1.00 35.95 N +ATOM 103 OD1 ASN A 350 -2.422 0.519 29.441 1.00 38.73 O +ATOM 104 N MET A 351 -5.575 3.906 30.436 1.00 49.58 N +ATOM 105 CA MET A 351 -6.682 4.835 30.683 1.00 51.42 C +ATOM 106 C MET A 351 -7.973 4.427 30.060 1.00 54.60 C +ATOM 107 O MET A 351 -9.022 4.570 30.683 1.00 54.67 O +ATOM 108 CB MET A 351 -6.342 6.190 30.069 1.00 54.91 C +ATOM 109 CG MET A 351 -5.249 6.884 30.762 1.00 61.35 C +ATOM 110 SD MET A 351 -4.489 8.077 29.667 1.00 68.31 S +ATOM 111 CE MET A 351 -3.756 6.987 28.392 1.00 64.74 C +ATOM 112 N ASN A 352 -7.911 4.036 28.794 1.00 49.33 N +ATOM 113 CA ASN A 352 -9.100 3.747 28.031 1.00 48.39 C +ATOM 114 C ASN A 352 -9.413 2.295 28.088 1.00 48.76 C +ATOM 115 O ASN A 352 -9.072 1.530 27.208 1.00 48.21 O +ATOM 116 CB ASN A 352 -8.993 4.339 26.599 1.00 49.79 C +ATOM 117 CG ASN A 352 -8.879 5.857 26.696 1.00 71.81 C +ATOM 118 ND2 ASN A 352 -7.689 6.386 26.390 1.00 58.42 N +ATOM 119 OD1 ASN A 352 -9.795 6.554 27.194 1.00 61.88 O +ATOM 120 N TYR A 353 -10.043 1.921 29.174 1.00 45.61 N +ATOM 121 CA TYR A 353 -10.494 0.563 29.452 1.00 46.03 C +ATOM 122 C TYR A 353 -11.807 0.265 28.711 1.00 53.36 C +ATOM 123 O TYR A 353 -12.729 1.079 28.733 1.00 52.10 O +ATOM 124 CB TYR A 353 -10.635 0.397 30.958 1.00 44.77 C +ATOM 125 CG TYR A 353 -9.296 0.200 31.620 1.00 43.16 C +ATOM 126 CD1 TYR A 353 -8.467 1.287 31.909 1.00 44.33 C +ATOM 127 CD2 TYR A 353 -8.844 -1.075 31.950 1.00 41.94 C +ATOM 128 CE1 TYR A 353 -7.222 1.104 32.513 1.00 43.63 C +ATOM 129 CE2 TYR A 353 -7.615 -1.265 32.567 1.00 41.74 C +ATOM 130 CZ TYR A 353 -6.811 -0.170 32.861 1.00 46.82 C +ATOM 131 OH TYR A 353 -5.606 -0.342 33.491 1.00 46.31 O +ATOM 132 N ARG A 354 -11.873 -0.873 28.019 1.00 53.65 N +ATOM 133 CA ARG A 354 -13.073 -1.186 27.244 1.00 55.52 C +ATOM 134 C ARG A 354 -14.256 -1.658 28.122 1.00 61.14 C +ATOM 135 O ARG A 354 -15.396 -1.320 27.818 1.00 62.75 O +ATOM 136 CB ARG A 354 -12.777 -2.165 26.087 1.00 57.05 C +ATOM 137 CG ARG A 354 -12.466 -3.602 26.508 1.00 72.67 C +ATOM 138 CD ARG A 354 -12.639 -4.572 25.355 1.00 79.66 C +ATOM 139 NE ARG A 354 -12.341 -5.940 25.769 1.00 82.05 N +ATOM 140 CZ ARG A 354 -11.830 -6.869 24.964 1.00 97.90 C +ATOM 141 NH1 ARG A 354 -11.574 -8.090 25.427 1.00 86.45 N1+ +ATOM 142 NH2 ARG A 354 -11.563 -6.583 23.692 1.00 71.11 N +ATOM 143 N GLU A 355 -13.985 -2.394 29.209 1.00 56.19 N +ATOM 144 CA GLU A 355 -15.015 -2.932 30.104 1.00 55.25 C +ATOM 145 C GLU A 355 -14.882 -2.409 31.553 1.00 56.83 C +ATOM 146 O GLU A 355 -15.503 -2.955 32.459 1.00 57.76 O +ATOM 147 CB GLU A 355 -14.977 -4.481 30.055 1.00 56.66 C +ATOM 148 CG GLU A 355 -15.581 -5.088 28.790 1.00 68.31 C +ATOM 149 CD GLU A 355 -15.451 -6.597 28.678 1.00 99.27 C +ATOM 150 OE1 GLU A 355 -14.682 -7.059 27.804 1.00106.73 O +ATOM 151 OE2 GLU A 355 -16.095 -7.319 29.475 1.00 91.25 O1- +ATOM 152 N HIS A 356 -14.054 -1.372 31.775 1.00 50.83 N +ATOM 153 CA HIS A 356 -13.769 -0.820 33.104 1.00 48.90 C +ATOM 154 C HIS A 356 -13.744 0.692 33.117 1.00 50.31 C +ATOM 155 O HIS A 356 -13.609 1.287 32.048 1.00 51.43 O +ATOM 156 CB HIS A 356 -12.458 -1.415 33.662 1.00 49.32 C +ATOM 157 CG HIS A 356 -12.521 -2.899 33.758 1.00 51.90 C +ATOM 158 CD2 HIS A 356 -12.076 -3.835 32.893 1.00 53.12 C +ATOM 159 ND1 HIS A 356 -13.214 -3.519 34.772 1.00 53.02 N +ATOM 160 CE1 HIS A 356 -13.144 -4.810 34.513 1.00 52.24 C +ATOM 161 NE2 HIS A 356 -12.456 -5.048 33.399 1.00 52.64 N +ATOM 162 N PRO A 357 -13.894 1.355 34.297 1.00 45.18 N +ATOM 163 CA PRO A 357 -13.893 2.831 34.304 1.00 44.73 C +ATOM 164 C PRO A 357 -12.624 3.440 33.719 1.00 50.58 C +ATOM 165 O PRO A 357 -11.517 2.920 33.897 1.00 49.66 O +ATOM 166 CB PRO A 357 -14.043 3.190 35.780 1.00 45.97 C +ATOM 167 CG PRO A 357 -14.641 1.972 36.407 1.00 49.81 C +ATOM 168 CD PRO A 357 -14.062 0.818 35.665 1.00 45.30 C +ATOM 169 N LYS A 358 -12.807 4.521 32.979 1.00 48.66 N +ATOM 170 CA LYS A 358 -11.716 5.216 32.337 1.00 49.31 C +ATOM 171 C LYS A 358 -10.912 6.023 33.359 1.00 53.95 C +ATOM 172 O LYS A 358 -11.492 6.486 34.336 1.00 54.12 O +ATOM 173 CB LYS A 358 -12.225 6.045 31.142 1.00 51.64 C +ATOM 174 CG LYS A 358 -12.921 5.137 30.109 1.00 75.76 C +ATOM 175 CD LYS A 358 -12.716 5.537 28.654 1.00 84.91 C +ATOM 176 CE LYS A 358 -13.244 4.461 27.737 1.00 96.39 C +ATOM 177 NZ LYS A 358 -13.095 4.841 26.308 1.00109.13 N1+ +ATOM 178 N LEU A 359 -9.568 6.090 33.191 1.00 49.52 N +ATOM 179 CA LEU A 359 -8.682 6.873 34.067 1.00 49.08 C +ATOM 180 C LEU A 359 -8.120 8.082 33.321 1.00 53.71 C +ATOM 181 O LEU A 359 -8.155 8.124 32.094 1.00 54.29 O +ATOM 182 CB LEU A 359 -7.553 6.017 34.675 1.00 49.02 C +ATOM 183 CG LEU A 359 -8.003 4.829 35.514 1.00 52.80 C +ATOM 184 CD1 LEU A 359 -6.898 3.891 35.708 1.00 54.16 C +ATOM 185 CD2 LEU A 359 -8.564 5.248 36.850 1.00 49.76 C +ATOM 186 N LYS A 360 -7.668 9.099 34.039 1.00 51.22 N +ATOM 187 CA LYS A 360 -7.183 10.316 33.367 1.00 50.14 C +ATOM 188 C LYS A 360 -5.735 10.644 33.662 1.00 51.25 C +ATOM 189 O LYS A 360 -5.012 11.090 32.773 1.00 51.20 O +ATOM 190 CB LYS A 360 -8.095 11.506 33.692 1.00 52.93 C +ATOM 191 CG LYS A 360 -9.383 11.514 32.878 1.00 61.95 C +ATOM 192 CD LYS A 360 -10.309 12.600 33.349 1.00 75.66 C +ATOM 193 CE LYS A 360 -11.549 12.677 32.498 1.00 91.97 C +ATOM 194 NZ LYS A 360 -12.397 13.850 32.867 1.00 99.23 N1+ +ATOM 195 N ALA A 361 -5.307 10.398 34.902 1.00 46.67 N +ATOM 196 CA ALA A 361 -3.968 10.719 35.356 1.00 45.71 C +ATOM 197 C ALA A 361 -2.852 9.986 34.614 1.00 48.78 C +ATOM 198 O ALA A 361 -1.834 10.636 34.407 1.00 48.03 O +ATOM 199 CB ALA A 361 -3.853 10.536 36.856 1.00 46.09 C +ATOM 200 N PRO A 362 -2.980 8.699 34.153 1.00 45.33 N +ATOM 201 CA PRO A 362 -1.838 8.054 33.464 1.00 44.20 C +ATOM 202 C PRO A 362 -1.222 8.840 32.305 1.00 50.55 C +ATOM 203 O PRO A 362 -0.004 8.811 32.159 1.00 54.09 O +ATOM 204 CB PRO A 362 -2.420 6.708 33.016 1.00 44.87 C +ATOM 205 CG PRO A 362 -3.433 6.395 34.062 1.00 47.76 C +ATOM 206 CD PRO A 362 -4.062 7.709 34.403 1.00 44.38 C +ATOM 207 N LEU A 363 -2.025 9.555 31.506 1.00 45.15 N +ATOM 208 CA LEU A 363 -1.545 10.369 30.385 1.00 43.80 C +ATOM 209 C LEU A 363 -0.487 11.405 30.826 1.00 48.27 C +ATOM 210 O LEU A 363 0.582 11.496 30.229 1.00 48.03 O +ATOM 211 CB LEU A 363 -2.735 11.105 29.715 1.00 43.67 C +ATOM 212 CG LEU A 363 -2.399 12.089 28.548 1.00 48.96 C +ATOM 213 CD1 LEU A 363 -2.340 11.374 27.240 1.00 46.88 C +ATOM 214 CD2 LEU A 363 -3.409 13.243 28.475 1.00 54.59 C +ATOM 215 N VAL A 364 -0.821 12.204 31.840 1.00 45.61 N +ATOM 216 CA VAL A 364 -0.005 13.299 32.371 1.00 45.05 C +ATOM 217 C VAL A 364 1.226 12.757 33.112 1.00 50.11 C +ATOM 218 O VAL A 364 2.340 13.250 32.921 1.00 51.41 O +ATOM 219 CB VAL A 364 -0.903 14.207 33.262 1.00 47.36 C +ATOM 220 CG1 VAL A 364 -0.101 15.331 33.904 1.00 47.20 C +ATOM 221 CG2 VAL A 364 -2.071 14.775 32.458 1.00 46.27 C +ATOM 222 N ASP A 365 1.004 11.754 33.961 1.00 45.62 N +ATOM 223 CA ASP A 365 2.042 11.121 34.758 1.00 45.56 C +ATOM 224 C ASP A 365 3.106 10.442 33.899 1.00 48.63 C +ATOM 225 O ASP A 365 4.290 10.651 34.139 1.00 49.00 O +ATOM 226 CB ASP A 365 1.405 10.147 35.780 1.00 46.81 C +ATOM 227 CG ASP A 365 0.525 10.820 36.843 1.00 52.46 C +ATOM 228 OD1 ASP A 365 0.604 12.072 36.995 1.00 47.97 O +ATOM 229 OD2 ASP A 365 -0.203 10.098 37.547 1.00 62.74 O1- +ATOM 230 N VAL A 366 2.689 9.658 32.889 1.00 44.11 N +ATOM 231 CA VAL A 366 3.610 8.975 31.981 1.00 43.69 C +ATOM 232 C VAL A 366 4.432 10.015 31.199 1.00 48.73 C +ATOM 233 O VAL A 366 5.655 9.890 31.141 1.00 47.77 O +ATOM 234 CB VAL A 366 2.918 7.902 31.091 1.00 46.06 C +ATOM 235 CG1 VAL A 366 3.839 7.410 29.969 1.00 45.76 C +ATOM 236 CG2 VAL A 366 2.456 6.726 31.947 1.00 44.83 C +ATOM 237 N TYR A 367 3.784 11.089 30.716 1.00 45.76 N +ATOM 238 CA TYR A 367 4.454 12.154 29.968 1.00 45.40 C +ATOM 239 C TYR A 367 5.514 12.888 30.778 1.00 48.90 C +ATOM 240 O TYR A 367 6.631 13.079 30.294 1.00 47.40 O +ATOM 241 CB TYR A 367 3.431 13.151 29.392 1.00 46.41 C +ATOM 242 CG TYR A 367 4.038 14.081 28.369 1.00 49.32 C +ATOM 243 CD1 TYR A 367 4.200 13.677 27.049 1.00 51.81 C +ATOM 244 CD2 TYR A 367 4.472 15.363 28.723 1.00 49.16 C +ATOM 245 CE1 TYR A 367 4.747 14.530 26.094 1.00 53.31 C +ATOM 246 CE2 TYR A 367 5.018 16.226 27.776 1.00 50.17 C +ATOM 247 CZ TYR A 367 5.153 15.804 26.458 1.00 59.06 C +ATOM 248 OH TYR A 367 5.715 16.614 25.498 1.00 57.89 O +ATOM 249 N GLU A 368 5.164 13.298 31.996 1.00 46.97 N +ATOM 250 CA GLU A 368 6.065 14.057 32.851 1.00 47.93 C +ATOM 251 C GLU A 368 7.185 13.193 33.395 1.00 50.09 C +ATOM 252 O GLU A 368 8.338 13.626 33.386 1.00 50.08 O +ATOM 253 CB GLU A 368 5.290 14.805 33.943 1.00 49.88 C +ATOM 254 CG GLU A 368 4.385 15.883 33.327 1.00 65.49 C +ATOM 255 CD GLU A 368 3.596 16.794 34.245 1.00 83.75 C +ATOM 256 OE1 GLU A 368 3.743 16.665 35.480 1.00 63.77 O +ATOM 257 OE2 GLU A 368 2.813 17.625 33.728 1.00 87.55 O1- +ATOM 258 N LEU A 369 6.879 11.952 33.797 1.00 43.75 N +ATOM 259 CA LEU A 369 7.911 11.042 34.263 1.00 42.03 C +ATOM 260 C LEU A 369 8.933 10.778 33.142 1.00 46.29 C +ATOM 261 O LEU A 369 10.121 10.737 33.434 1.00 47.07 O +ATOM 262 CB LEU A 369 7.333 9.725 34.808 1.00 41.54 C +ATOM 263 CG LEU A 369 8.353 8.769 35.434 1.00 45.70 C +ATOM 264 CD1 LEU A 369 9.147 9.453 36.564 1.00 45.53 C +ATOM 265 CD2 LEU A 369 7.700 7.487 35.892 1.00 47.01 C +ATOM 266 N THR A 370 8.480 10.630 31.875 1.00 43.44 N +ATOM 267 CA THR A 370 9.346 10.425 30.690 1.00 44.23 C +ATOM 268 C THR A 370 10.366 11.567 30.552 1.00 49.37 C +ATOM 269 O THR A 370 11.558 11.313 30.390 1.00 49.08 O +ATOM 270 CB THR A 370 8.483 10.304 29.425 1.00 47.45 C +ATOM 271 CG2 THR A 370 9.303 10.141 28.146 1.00 41.32 C +ATOM 272 OG1 THR A 370 7.652 9.171 29.569 1.00 50.93 O +ATOM 273 N ASN A 371 9.895 12.811 30.667 1.00 47.81 N +ATOM 274 CA ASN A 371 10.750 13.974 30.545 1.00 49.46 C +ATOM 275 C ASN A 371 11.760 14.062 31.661 1.00 54.23 C +ATOM 276 O ASN A 371 12.936 14.297 31.382 1.00 55.61 O +ATOM 277 CB ASN A 371 9.929 15.249 30.377 1.00 53.46 C +ATOM 278 CG ASN A 371 9.276 15.310 29.013 1.00 75.79 C +ATOM 279 ND2 ASN A 371 8.168 16.007 28.923 1.00 69.08 N +ATOM 280 OD1 ASN A 371 9.747 14.726 28.026 1.00 73.63 O +ATOM 281 N LEU A 372 11.341 13.752 32.893 1.00 50.60 N +ATOM 282 CA LEU A 372 12.216 13.749 34.062 1.00 49.67 C +ATOM 283 C LEU A 372 13.306 12.715 33.952 1.00 49.98 C +ATOM 284 O LEU A 372 14.449 13.039 34.229 1.00 50.46 O +ATOM 285 CB LEU A 372 11.419 13.531 35.350 1.00 50.24 C +ATOM 286 CG LEU A 372 10.497 14.698 35.746 1.00 57.24 C +ATOM 287 CD1 LEU A 372 9.589 14.303 36.887 1.00 56.69 C +ATOM 288 CD2 LEU A 372 11.302 15.973 36.076 1.00 61.57 C +ATOM 289 N LEU A 373 12.968 11.483 33.540 1.00 43.23 N +ATOM 290 CA LEU A 373 13.948 10.410 33.396 1.00 42.90 C +ATOM 291 C LEU A 373 14.946 10.680 32.270 1.00 47.68 C +ATOM 292 O LEU A 373 16.093 10.230 32.348 1.00 45.74 O +ATOM 293 CB LEU A 373 13.275 9.036 33.223 1.00 42.17 C +ATOM 294 CG LEU A 373 12.480 8.490 34.411 1.00 46.37 C +ATOM 295 CD1 LEU A 373 11.760 7.205 34.032 1.00 45.84 C +ATOM 296 CD2 LEU A 373 13.383 8.314 35.703 1.00 47.03 C +ATOM 297 N ARG A 374 14.501 11.426 31.240 1.00 46.37 N +ATOM 298 CA ARG A 374 15.312 11.845 30.092 1.00 47.06 C +ATOM 299 C ARG A 374 16.398 12.817 30.580 1.00 53.29 C +ATOM 300 O ARG A 374 17.574 12.620 30.260 1.00 53.95 O +ATOM 301 CB ARG A 374 14.422 12.454 29.003 1.00 44.62 C +ATOM 302 CG ARG A 374 14.253 11.511 27.852 1.00 49.57 C +ATOM 303 CD ARG A 374 12.919 11.643 27.170 1.00 61.82 C +ATOM 304 NE ARG A 374 12.689 10.497 26.296 1.00 73.41 N +ATOM 305 CZ ARG A 374 11.740 10.430 25.366 1.00 85.43 C +ATOM 306 NH1 ARG A 374 10.944 11.475 25.142 1.00 63.51 N1+ +ATOM 307 NH2 ARG A 374 11.590 9.318 24.637 1.00 57.25 N +ATOM 308 N GLN A 375 16.021 13.766 31.476 1.00 49.81 N +ATOM 309 CA GLN A 375 16.957 14.706 32.117 1.00 49.58 C +ATOM 310 C GLN A 375 18.031 13.966 32.902 1.00 57.10 C +ATOM 311 O GLN A 375 19.130 14.507 33.062 1.00 60.65 O +ATOM 312 CB GLN A 375 16.232 15.661 33.071 1.00 49.93 C +ATOM 313 CG GLN A 375 15.352 16.667 32.362 1.00 59.45 C +ATOM 314 CD GLN A 375 14.709 17.615 33.338 1.00 79.21 C +ATOM 315 NE2 GLN A 375 13.374 17.677 33.308 1.00 70.08 N +ATOM 316 OE1 GLN A 375 15.394 18.310 34.109 1.00 72.31 O +ATOM 317 N LEU A 376 17.711 12.736 33.381 1.00 50.82 N +ATOM 318 CA LEU A 376 18.591 11.873 34.163 1.00 49.29 C +ATOM 319 C LEU A 376 19.366 10.883 33.302 1.00 50.12 C +ATOM 320 O LEU A 376 20.036 9.997 33.837 1.00 49.06 O +ATOM 321 CB LEU A 376 17.794 11.142 35.270 1.00 49.55 C +ATOM 322 CG LEU A 376 17.168 12.018 36.361 1.00 54.55 C +ATOM 323 CD1 LEU A 376 16.376 11.185 37.322 1.00 54.05 C +ATOM 324 CD2 LEU A 376 18.229 12.805 37.131 1.00 58.80 C +ATOM 325 N ASP A 377 19.267 11.036 31.969 1.00 46.61 N +ATOM 326 CA ASP A 377 19.966 10.272 30.918 1.00 46.57 C +ATOM 327 C ASP A 377 19.461 8.834 30.738 1.00 50.15 C +ATOM 328 O ASP A 377 20.205 7.963 30.243 1.00 50.24 O +ATOM 329 CB ASP A 377 21.507 10.319 31.075 1.00 48.23 C +ATOM 330 CG ASP A 377 22.026 11.742 31.132 1.00 60.69 C +ATOM 331 OD1 ASP A 377 21.731 12.521 30.186 1.00 63.92 O +ATOM 332 OD2 ASP A 377 22.617 12.119 32.177 1.00 65.32 O1- +ATOM 333 N PHE A 378 18.161 8.622 31.025 1.00 44.56 N +ATOM 334 CA PHE A 378 17.511 7.345 30.763 1.00 42.68 C +ATOM 335 C PHE A 378 17.052 7.339 29.308 1.00 47.46 C +ATOM 336 O PHE A 378 16.596 8.362 28.793 1.00 45.99 O +ATOM 337 CB PHE A 378 16.248 7.166 31.649 1.00 42.56 C +ATOM 338 CG PHE A 378 16.520 6.583 33.009 1.00 42.37 C +ATOM 339 CD1 PHE A 378 16.941 7.392 34.059 1.00 43.05 C +ATOM 340 CD2 PHE A 378 16.360 5.227 33.242 1.00 42.66 C +ATOM 341 CE1 PHE A 378 17.226 6.851 35.298 1.00 43.38 C +ATOM 342 CE2 PHE A 378 16.632 4.685 34.496 1.00 44.97 C +ATOM 343 CZ PHE A 378 17.057 5.500 35.516 1.00 43.28 C +ATOM 344 N LYS A 379 17.102 6.166 28.673 1.00 46.53 N +ATOM 345 CA LYS A 379 16.473 5.929 27.372 1.00 45.78 C +ATOM 346 C LYS A 379 15.072 5.443 27.840 1.00 48.46 C +ATOM 347 O LYS A 379 14.991 4.580 28.723 1.00 47.40 O +ATOM 348 CB LYS A 379 17.190 4.818 26.601 1.00 46.90 C +ATOM 349 CG LYS A 379 18.511 5.253 25.988 1.00 47.20 C +ATOM 350 CD LYS A 379 19.143 4.069 25.245 1.00 52.93 C +ATOM 351 CE LYS A 379 20.144 3.320 26.091 1.00 56.55 C +ATOM 352 NZ LYS A 379 21.304 4.184 26.427 1.00 68.98 N1+ +ATOM 353 N VAL A 380 13.985 6.061 27.347 1.00 43.10 N +ATOM 354 CA VAL A 380 12.642 5.721 27.819 1.00 40.85 C +ATOM 355 C VAL A 380 11.730 5.191 26.727 1.00 44.36 C +ATOM 356 O VAL A 380 11.732 5.713 25.630 1.00 44.49 O +ATOM 357 CB VAL A 380 11.992 6.959 28.532 1.00 43.24 C +ATOM 358 CG1 VAL A 380 10.654 6.611 29.189 1.00 42.09 C +ATOM 359 CG2 VAL A 380 12.937 7.590 29.551 1.00 43.00 C +ATOM 360 N VAL A 381 10.915 4.183 27.046 1.00 42.74 N +ATOM 361 CA VAL A 381 9.805 3.727 26.204 1.00 41.71 C +ATOM 362 C VAL A 381 8.535 4.082 27.006 1.00 43.59 C +ATOM 363 O VAL A 381 8.429 3.728 28.176 1.00 41.74 O +ATOM 364 CB VAL A 381 9.899 2.262 25.733 1.00 45.43 C +ATOM 365 CG1 VAL A 381 8.596 1.795 25.082 1.00 44.64 C +ATOM 366 CG2 VAL A 381 11.039 2.117 24.733 1.00 45.91 C +ATOM 367 N SER A 382 7.672 4.909 26.426 1.00 41.94 N +ATOM 368 CA SER A 382 6.438 5.407 27.052 1.00 42.24 C +ATOM 369 C SER A 382 5.272 4.912 26.235 1.00 43.92 C +ATOM 370 O SER A 382 5.162 5.257 25.068 1.00 42.87 O +ATOM 371 CB SER A 382 6.424 6.935 27.147 1.00 46.25 C +ATOM 372 OG SER A 382 7.063 7.611 26.074 1.00 60.10 O +ATOM 373 N LEU A 383 4.434 4.060 26.826 1.00 39.85 N +ATOM 374 CA LEU A 383 3.323 3.450 26.096 1.00 38.76 C +ATOM 375 C LEU A 383 1.999 3.675 26.765 1.00 41.62 C +ATOM 376 O LEU A 383 1.894 3.513 27.981 1.00 40.40 O +ATOM 377 CB LEU A 383 3.582 1.929 25.872 1.00 37.71 C +ATOM 378 CG LEU A 383 4.824 1.552 25.042 1.00 40.89 C +ATOM 379 CD1 LEU A 383 5.121 0.045 25.097 1.00 41.37 C +ATOM 380 CD2 LEU A 383 4.688 1.977 23.587 1.00 40.16 C +ATOM 381 N LEU A 384 0.984 4.056 25.978 1.00 39.52 N +ATOM 382 CA LEU A 384 -0.368 4.255 26.522 1.00 40.45 C +ATOM 383 C LEU A 384 -1.324 3.189 26.057 1.00 42.50 C +ATOM 384 O LEU A 384 -1.201 2.715 24.936 1.00 39.45 O +ATOM 385 CB LEU A 384 -0.969 5.616 26.124 1.00 40.99 C +ATOM 386 CG LEU A 384 -0.306 6.900 26.570 1.00 46.38 C +ATOM 387 CD1 LEU A 384 -1.139 8.060 26.111 1.00 47.18 C +ATOM 388 CD2 LEU A 384 -0.084 6.963 28.100 1.00 46.40 C +ATOM 389 N ASP A 385 -2.330 2.873 26.891 1.00 41.73 N +ATOM 390 CA ASP A 385 -3.445 1.957 26.587 1.00 41.51 C +ATOM 391 C ASP A 385 -3.054 0.644 25.914 1.00 45.94 C +ATOM 392 O ASP A 385 -3.397 0.425 24.753 1.00 45.75 O +ATOM 393 CB ASP A 385 -4.489 2.703 25.734 1.00 42.24 C +ATOM 394 CG ASP A 385 -5.128 3.854 26.463 1.00 44.56 C +ATOM 395 OD1 ASP A 385 -5.345 3.734 27.685 1.00 46.12 O +ATOM 396 OD2 ASP A 385 -5.417 4.867 25.815 1.00 50.78 O1- +ATOM 397 N LEU A 386 -2.350 -0.228 26.639 1.00 41.75 N +ATOM 398 CA LEU A 386 -1.913 -1.507 26.066 1.00 40.47 C +ATOM 399 C LEU A 386 -2.806 -2.667 26.465 1.00 42.89 C +ATOM 400 O LEU A 386 -3.272 -2.748 27.603 1.00 41.88 O +ATOM 401 CB LEU A 386 -0.458 -1.828 26.466 1.00 40.09 C +ATOM 402 CG LEU A 386 0.638 -0.837 26.133 1.00 43.30 C +ATOM 403 CD1 LEU A 386 1.990 -1.429 26.487 1.00 43.52 C +ATOM 404 CD2 LEU A 386 0.609 -0.442 24.666 1.00 42.45 C +ATOM 405 N THR A 387 -3.016 -3.590 25.530 1.00 41.09 N +ATOM 406 CA THR A 387 -3.769 -4.817 25.765 1.00 40.89 C +ATOM 407 C THR A 387 -2.833 -5.792 26.522 1.00 45.78 C +ATOM 408 O THR A 387 -1.649 -5.505 26.686 1.00 45.00 O +ATOM 409 CB THR A 387 -4.203 -5.438 24.432 1.00 46.77 C +ATOM 410 CG2 THR A 387 -5.159 -4.546 23.643 1.00 40.09 C +ATOM 411 OG1 THR A 387 -3.037 -5.780 23.671 1.00 48.73 O +ATOM 412 N GLU A 388 -3.356 -6.950 26.948 1.00 44.18 N +ATOM 413 CA GLU A 388 -2.579 -7.979 27.634 1.00 44.50 C +ATOM 414 C GLU A 388 -1.331 -8.411 26.857 1.00 49.16 C +ATOM 415 O GLU A 388 -0.233 -8.309 27.397 1.00 49.57 O +ATOM 416 CB GLU A 388 -3.461 -9.178 27.971 1.00 45.44 C +ATOM 417 CG GLU A 388 -2.774 -10.262 28.777 1.00 47.49 C +ATOM 418 CD GLU A 388 -3.380 -11.641 28.615 1.00 58.98 C +ATOM 419 OE1 GLU A 388 -4.575 -11.754 28.246 1.00 51.99 O +ATOM 420 OE2 GLU A 388 -2.646 -12.619 28.869 1.00 57.73 O1- +ATOM 421 N TYR A 389 -1.495 -8.852 25.608 1.00 47.18 N +ATOM 422 CA TYR A 389 -0.412 -9.300 24.722 1.00 49.10 C +ATOM 423 C TYR A 389 0.658 -8.200 24.530 1.00 49.00 C +ATOM 424 O TYR A 389 1.852 -8.493 24.598 1.00 49.86 O +ATOM 425 CB TYR A 389 -0.999 -9.820 23.386 1.00 53.81 C +ATOM 426 CG TYR A 389 -0.023 -10.031 22.247 1.00 62.44 C +ATOM 427 CD1 TYR A 389 0.795 -11.163 22.198 1.00 65.44 C +ATOM 428 CD2 TYR A 389 0.020 -9.146 21.164 1.00 65.06 C +ATOM 429 CE1 TYR A 389 1.676 -11.379 21.133 1.00 65.92 C +ATOM 430 CE2 TYR A 389 0.893 -9.355 20.093 1.00 66.28 C +ATOM 431 CZ TYR A 389 1.719 -10.474 20.081 1.00 74.14 C +ATOM 432 OH TYR A 389 2.584 -10.691 19.029 1.00 76.12 O +ATOM 433 N GLU A 390 0.222 -6.939 24.366 1.00 41.89 N +ATOM 434 CA GLU A 390 1.086 -5.762 24.210 1.00 39.44 C +ATOM 435 C GLU A 390 1.917 -5.497 25.452 1.00 42.02 C +ATOM 436 O GLU A 390 3.146 -5.345 25.341 1.00 42.35 O +ATOM 437 CB GLU A 390 0.268 -4.531 23.794 1.00 39.79 C +ATOM 438 CG GLU A 390 -0.227 -4.579 22.342 1.00 33.01 C +ATOM 439 CD GLU A 390 -1.416 -3.669 22.010 1.00 57.30 C +ATOM 440 OE1 GLU A 390 -1.828 -2.867 22.884 1.00 41.09 O +ATOM 441 OE2 GLU A 390 -1.934 -3.750 20.866 1.00 45.09 O1- +ATOM 442 N MET A 391 1.281 -5.534 26.639 1.00 36.39 N +ATOM 443 CA MET A 391 1.981 -5.354 27.924 1.00 36.98 C +ATOM 444 C MET A 391 3.030 -6.442 28.195 1.00 42.42 C +ATOM 445 O MET A 391 4.131 -6.139 28.639 1.00 43.07 O +ATOM 446 CB MET A 391 0.989 -5.303 29.090 1.00 39.11 C +ATOM 447 CG MET A 391 0.257 -4.002 29.207 1.00 41.55 C +ATOM 448 SD MET A 391 -0.845 -3.964 30.630 1.00 45.34 S +ATOM 449 CE MET A 391 0.306 -3.697 31.954 1.00 40.49 C +ATOM 450 N ARG A 392 2.697 -7.697 27.894 1.00 41.08 N +ATOM 451 CA ARG A 392 3.606 -8.841 28.071 1.00 41.65 C +ATOM 452 C ARG A 392 4.821 -8.703 27.190 1.00 45.66 C +ATOM 453 O ARG A 392 5.925 -8.907 27.690 1.00 47.43 O +ATOM 454 CB ARG A 392 2.902 -10.184 27.816 1.00 40.99 C +ATOM 455 CG ARG A 392 1.820 -10.495 28.835 1.00 43.13 C +ATOM 456 CD ARG A 392 1.533 -11.980 28.924 1.00 36.15 C +ATOM 457 NE ARG A 392 0.273 -12.211 29.629 1.00 44.15 N +ATOM 458 CZ ARG A 392 0.127 -12.278 30.951 1.00 51.27 C +ATOM 459 NH1 ARG A 392 -1.069 -12.459 31.480 1.00 36.31 N1+ +ATOM 460 NH2 ARG A 392 1.179 -12.160 31.752 1.00 45.76 N +ATOM 461 N ASN A 393 4.633 -8.305 25.905 1.00 40.26 N +ATOM 462 CA ASN A 393 5.727 -8.099 24.947 1.00 40.09 C +ATOM 463 C ASN A 393 6.644 -6.995 25.423 1.00 45.35 C +ATOM 464 O ASN A 393 7.875 -7.180 25.402 1.00 47.07 O +ATOM 465 CB ASN A 393 5.186 -7.699 23.565 1.00 43.10 C +ATOM 466 CG ASN A 393 4.472 -8.777 22.831 1.00 55.55 C +ATOM 467 ND2 ASN A 393 3.622 -8.357 21.895 1.00 46.54 N +ATOM 468 OD1 ASN A 393 4.672 -9.975 23.079 1.00 47.90 O +ATOM 469 N ALA A 394 6.043 -5.849 25.867 1.00 38.82 N +ATOM 470 CA ALA A 394 6.775 -4.694 26.363 1.00 37.64 C +ATOM 471 C ALA A 394 7.619 -5.037 27.598 1.00 40.51 C +ATOM 472 O ALA A 394 8.827 -4.770 27.587 1.00 39.60 O +ATOM 473 CB ALA A 394 5.830 -3.519 26.624 1.00 37.41 C +ATOM 474 N VAL A 395 7.015 -5.674 28.626 1.00 37.68 N +ATOM 475 CA VAL A 395 7.703 -6.063 29.885 1.00 36.73 C +ATOM 476 C VAL A 395 8.815 -7.098 29.631 1.00 43.09 C +ATOM 477 O VAL A 395 9.939 -6.865 30.066 1.00 43.34 O +ATOM 478 CB VAL A 395 6.717 -6.511 30.995 1.00 39.53 C +ATOM 479 CG1 VAL A 395 7.460 -7.029 32.235 1.00 38.24 C +ATOM 480 CG2 VAL A 395 5.756 -5.374 31.367 1.00 39.17 C +ATOM 481 N ASP A 396 8.529 -8.197 28.872 1.00 40.29 N +ATOM 482 CA ASP A 396 9.541 -9.206 28.520 1.00 40.80 C +ATOM 483 C ASP A 396 10.748 -8.613 27.791 1.00 46.79 C +ATOM 484 O ASP A 396 11.868 -9.059 28.029 1.00 48.75 O +ATOM 485 CB ASP A 396 8.954 -10.324 27.647 1.00 42.83 C +ATOM 486 CG ASP A 396 7.867 -11.170 28.290 1.00 54.10 C +ATOM 487 OD1 ASP A 396 7.867 -11.296 29.546 1.00 53.87 O +ATOM 488 OD2 ASP A 396 7.023 -11.719 27.538 1.00 60.79 O1- +ATOM 489 N GLU A 397 10.532 -7.631 26.898 1.00 42.41 N +ATOM 490 CA GLU A 397 11.629 -6.982 26.169 1.00 41.53 C +ATOM 491 C GLU A 397 12.404 -6.001 27.043 1.00 47.15 C +ATOM 492 O GLU A 397 13.612 -5.843 26.852 1.00 48.66 O +ATOM 493 CB GLU A 397 11.121 -6.295 24.912 1.00 42.56 C +ATOM 494 CG GLU A 397 10.850 -7.270 23.778 1.00 44.62 C +ATOM 495 CD GLU A 397 10.447 -6.632 22.460 1.00 65.33 C +ATOM 496 OE1 GLU A 397 10.701 -5.420 22.251 1.00 64.85 O +ATOM 497 OE2 GLU A 397 9.867 -7.365 21.628 1.00 64.44 O1- +ATOM 498 N PHE A 398 11.727 -5.354 28.010 1.00 41.51 N +ATOM 499 CA PHE A 398 12.392 -4.445 28.945 1.00 40.54 C +ATOM 500 C PHE A 398 13.390 -5.235 29.823 1.00 45.96 C +ATOM 501 O PHE A 398 14.515 -4.791 30.054 1.00 44.42 O +ATOM 502 CB PHE A 398 11.356 -3.727 29.818 1.00 40.57 C +ATOM 503 CG PHE A 398 11.919 -3.062 31.043 1.00 40.59 C +ATOM 504 CD1 PHE A 398 12.610 -1.857 30.947 1.00 43.59 C +ATOM 505 CD2 PHE A 398 11.747 -3.621 32.296 1.00 41.40 C +ATOM 506 CE1 PHE A 398 13.133 -1.229 32.081 1.00 43.05 C +ATOM 507 CE2 PHE A 398 12.286 -2.998 33.431 1.00 44.58 C +ATOM 508 CZ PHE A 398 12.964 -1.798 33.312 1.00 42.46 C +ATOM 509 N LEU A 399 12.956 -6.397 30.302 1.00 45.10 N +ATOM 510 CA LEU A 399 13.729 -7.289 31.161 1.00 46.05 C +ATOM 511 C LEU A 399 15.006 -7.794 30.503 1.00 50.76 C +ATOM 512 O LEU A 399 16.015 -7.919 31.188 1.00 50.47 O +ATOM 513 CB LEU A 399 12.861 -8.470 31.647 1.00 45.62 C +ATOM 514 CG LEU A 399 11.681 -8.129 32.548 1.00 49.29 C +ATOM 515 CD1 LEU A 399 10.810 -9.339 32.729 1.00 48.66 C +ATOM 516 CD2 LEU A 399 12.131 -7.553 33.898 1.00 51.14 C +ATOM 517 N LEU A 400 14.968 -8.043 29.184 1.00 48.88 N +ATOM 518 CA LEU A 400 16.118 -8.510 28.402 1.00 49.84 C +ATOM 519 C LEU A 400 17.236 -7.458 28.328 1.00 55.19 C +ATOM 520 O LEU A 400 18.380 -7.810 28.052 1.00 56.37 O +ATOM 521 CB LEU A 400 15.697 -8.905 26.974 1.00 49.50 C +ATOM 522 CG LEU A 400 14.939 -10.226 26.770 1.00 51.84 C +ATOM 523 CD1 LEU A 400 14.444 -10.317 25.322 1.00 49.92 C +ATOM 524 CD2 LEU A 400 15.831 -11.455 27.096 1.00 49.74 C +ATOM 525 N LEU A 401 16.899 -6.182 28.572 1.00 49.86 N +ATOM 526 CA LEU A 401 17.832 -5.056 28.578 1.00 49.10 C +ATOM 527 C LEU A 401 18.593 -4.981 29.889 1.00 54.34 C +ATOM 528 O LEU A 401 19.545 -4.216 29.994 1.00 53.91 O +ATOM 529 CB LEU A 401 17.055 -3.716 28.444 1.00 48.26 C +ATOM 530 CG LEU A 401 16.207 -3.428 27.205 1.00 50.04 C +ATOM 531 CD1 LEU A 401 15.466 -2.167 27.400 1.00 47.99 C +ATOM 532 CD2 LEU A 401 17.040 -3.310 25.957 1.00 49.93 C +ATOM 533 N LEU A 402 18.132 -5.704 30.916 1.00 53.10 N +ATOM 534 CA LEU A 402 18.680 -5.566 32.255 1.00 53.38 C +ATOM 535 C LEU A 402 19.959 -6.396 32.495 1.00 59.74 C +ATOM 536 O LEU A 402 19.992 -7.329 33.309 1.00 59.67 O +ATOM 537 CB LEU A 402 17.587 -5.827 33.299 1.00 53.09 C +ATOM 538 CG LEU A 402 16.356 -4.919 33.213 1.00 56.75 C +ATOM 539 CD1 LEU A 402 15.336 -5.301 34.260 1.00 57.46 C +ATOM 540 CD2 LEU A 402 16.723 -3.435 33.339 1.00 56.26 C +ATOM 541 N ASP A 403 21.041 -5.976 31.818 1.00 55.43 N +ATOM 542 CA ASP A 403 22.367 -6.595 31.913 1.00 54.30 C +ATOM 543 C ASP A 403 23.041 -6.140 33.220 1.00 56.68 C +ATOM 544 O ASP A 403 22.529 -5.228 33.882 1.00 55.84 O +ATOM 545 CB ASP A 403 23.227 -6.214 30.676 1.00 54.91 C +ATOM 546 CG ASP A 403 22.639 -6.601 29.328 1.00 59.75 C +ATOM 547 OD1 ASP A 403 22.407 -7.818 29.103 1.00 62.49 O +ATOM 548 OD2 ASP A 403 22.435 -5.696 28.485 1.00 55.63 O1- +ATOM 549 N LYS A 404 24.195 -6.768 33.577 1.00 52.34 N +ATOM 550 CA LYS A 404 24.978 -6.459 34.786 1.00 50.71 C +ATOM 551 C LYS A 404 25.325 -4.972 34.869 1.00 52.94 C +ATOM 552 O LYS A 404 25.855 -4.421 33.902 1.00 54.62 O +ATOM 553 CB LYS A 404 26.241 -7.325 34.840 1.00 52.70 C +ATOM 554 CG LYS A 404 26.903 -7.412 36.217 1.00 67.95 C +ATOM 555 CD LYS A 404 28.215 -8.189 36.140 1.00 74.37 C +ATOM 556 CE LYS A 404 28.800 -8.553 37.480 1.00 78.24 C +ATOM 557 NZ LYS A 404 29.320 -9.960 37.500 1.00 86.52 N1+ +ATOM 558 N GLY A 405 24.951 -4.331 35.982 1.00 45.78 N +ATOM 559 CA GLY A 405 25.205 -2.917 36.249 1.00 43.74 C +ATOM 560 C GLY A 405 24.229 -1.931 35.631 1.00 46.62 C +ATOM 561 O GLY A 405 24.340 -0.726 35.865 1.00 46.50 O +ATOM 562 N VAL A 406 23.270 -2.413 34.840 1.00 42.29 N +ATOM 563 CA VAL A 406 22.292 -1.530 34.202 1.00 42.07 C +ATOM 564 C VAL A 406 21.299 -1.023 35.273 1.00 46.91 C +ATOM 565 O VAL A 406 20.986 -1.761 36.201 1.00 45.50 O +ATOM 566 CB VAL A 406 21.602 -2.249 32.999 1.00 44.84 C +ATOM 567 CG1 VAL A 406 20.322 -1.551 32.534 1.00 44.06 C +ATOM 568 CG2 VAL A 406 22.579 -2.429 31.836 1.00 44.37 C +ATOM 569 N TYR A 407 20.871 0.251 35.163 1.00 43.80 N +ATOM 570 CA TYR A 407 19.853 0.830 36.021 1.00 43.99 C +ATOM 571 C TYR A 407 18.567 0.750 35.215 1.00 49.65 C +ATOM 572 O TYR A 407 18.500 1.273 34.097 1.00 48.37 O +ATOM 573 CB TYR A 407 20.123 2.305 36.378 1.00 44.17 C +ATOM 574 CG TYR A 407 21.137 2.563 37.474 1.00 45.47 C +ATOM 575 CD1 TYR A 407 22.149 1.642 37.752 1.00 47.11 C +ATOM 576 CD2 TYR A 407 21.141 3.769 38.178 1.00 45.69 C +ATOM 577 CE1 TYR A 407 23.113 1.900 38.729 1.00 47.19 C +ATOM 578 CE2 TYR A 407 22.094 4.032 39.159 1.00 46.06 C +ATOM 579 CZ TYR A 407 23.087 3.104 39.417 1.00 54.32 C +ATOM 580 OH TYR A 407 24.053 3.392 40.342 1.00 60.60 O +ATOM 581 N GLY A 408 17.570 0.087 35.785 1.00 46.14 N +ATOM 582 CA GLY A 408 16.271 -0.063 35.159 1.00 45.72 C +ATOM 583 C GLY A 408 15.191 0.630 35.955 1.00 48.40 C +ATOM 584 O GLY A 408 15.284 0.731 37.170 1.00 50.35 O +ATOM 585 N LEU A 409 14.166 1.116 35.273 1.00 41.28 N +ATOM 586 CA LEU A 409 13.002 1.662 35.917 1.00 39.22 C +ATOM 587 C LEU A 409 11.767 1.175 35.159 1.00 43.08 C +ATOM 588 O LEU A 409 11.686 1.344 33.941 1.00 43.05 O +ATOM 589 CB LEU A 409 13.034 3.189 36.063 1.00 38.94 C +ATOM 590 CG LEU A 409 11.929 3.795 36.967 1.00 42.05 C +ATOM 591 CD1 LEU A 409 12.437 4.963 37.763 1.00 40.65 C +ATOM 592 CD2 LEU A 409 10.696 4.179 36.168 1.00 44.09 C +ATOM 593 N LEU A 410 10.843 0.504 35.875 1.00 39.06 N +ATOM 594 CA LEU A 410 9.573 0.050 35.321 1.00 39.56 C +ATOM 595 C LEU A 410 8.476 0.829 36.035 1.00 44.17 C +ATOM 596 O LEU A 410 8.449 0.847 37.264 1.00 44.73 O +ATOM 597 CB LEU A 410 9.383 -1.473 35.488 1.00 39.03 C +ATOM 598 CG LEU A 410 8.065 -2.133 35.027 1.00 41.75 C +ATOM 599 CD1 LEU A 410 7.742 -1.838 33.553 1.00 41.37 C +ATOM 600 CD2 LEU A 410 8.127 -3.640 35.212 1.00 39.29 C +ATOM 601 N TYR A 411 7.620 1.524 35.276 1.00 37.78 N +ATOM 602 CA TYR A 411 6.515 2.284 35.853 1.00 36.28 C +ATOM 603 C TYR A 411 5.202 1.859 35.224 1.00 40.85 C +ATOM 604 O TYR A 411 5.080 1.815 34.008 1.00 40.57 O +ATOM 605 CB TYR A 411 6.713 3.793 35.673 1.00 36.15 C +ATOM 606 CG TYR A 411 5.545 4.635 36.132 1.00 36.76 C +ATOM 607 CD1 TYR A 411 5.376 4.954 37.478 1.00 38.27 C +ATOM 608 CD2 TYR A 411 4.641 5.171 35.215 1.00 36.76 C +ATOM 609 CE1 TYR A 411 4.303 5.737 37.909 1.00 37.88 C +ATOM 610 CE2 TYR A 411 3.582 5.983 35.631 1.00 35.70 C +ATOM 611 CZ TYR A 411 3.418 6.260 36.982 1.00 42.29 C +ATOM 612 OH TYR A 411 2.387 7.055 37.424 1.00 42.07 O +ATOM 613 N TYR A 412 4.204 1.584 36.056 1.00 37.73 N +ATOM 614 CA TYR A 412 2.898 1.259 35.549 1.00 37.06 C +ATOM 615 C TYR A 412 1.862 2.118 36.242 1.00 41.48 C +ATOM 616 O TYR A 412 1.869 2.213 37.452 1.00 43.51 O +ATOM 617 CB TYR A 412 2.592 -0.250 35.665 1.00 37.85 C +ATOM 618 CG TYR A 412 1.132 -0.548 35.390 1.00 39.38 C +ATOM 619 CD1 TYR A 412 0.645 -0.603 34.082 1.00 40.42 C +ATOM 620 CD2 TYR A 412 0.206 -0.632 36.435 1.00 38.75 C +ATOM 621 CE1 TYR A 412 -0.715 -0.784 33.824 1.00 38.99 C +ATOM 622 CE2 TYR A 412 -1.149 -0.836 36.184 1.00 38.22 C +ATOM 623 CZ TYR A 412 -1.602 -0.916 34.880 1.00 40.82 C +ATOM 624 OH TYR A 412 -2.935 -1.093 34.631 1.00 42.23 O +ATOM 625 N ALA A 413 0.990 2.762 35.474 1.00 37.22 N +ATOM 626 CA ALA A 413 -0.139 3.538 35.989 1.00 37.07 C +ATOM 627 C ALA A 413 -1.414 3.040 35.243 1.00 41.74 C +ATOM 628 O ALA A 413 -1.408 2.885 34.031 1.00 41.49 O +ATOM 629 CB ALA A 413 0.076 5.022 35.777 1.00 37.42 C +ATOM 630 N GLY A 414 -2.456 2.715 35.988 1.00 39.68 N +ATOM 631 CA GLY A 414 -3.734 2.228 35.476 1.00 38.79 C +ATOM 632 C GLY A 414 -4.470 1.459 36.555 1.00 42.77 C +ATOM 633 O GLY A 414 -4.187 1.653 37.738 1.00 41.79 O +ATOM 634 N HIS A 415 -5.382 0.532 36.166 1.00 39.49 N +ATOM 635 CA HIS A 415 -6.100 -0.303 37.123 1.00 38.69 C +ATOM 636 C HIS A 415 -5.203 -1.443 37.605 1.00 45.69 C +ATOM 637 O HIS A 415 -4.381 -1.996 36.853 1.00 42.70 O +ATOM 638 CB HIS A 415 -7.372 -0.887 36.512 1.00 38.63 C +ATOM 639 CG HIS A 415 -8.498 0.091 36.360 1.00 42.11 C +ATOM 640 CD2 HIS A 415 -9.193 0.444 35.253 1.00 42.76 C +ATOM 641 ND1 HIS A 415 -9.079 0.712 37.468 1.00 44.09 N +ATOM 642 CE1 HIS A 415 -10.030 1.499 36.985 1.00 42.80 C +ATOM 643 NE2 HIS A 415 -10.148 1.357 35.660 1.00 42.99 N +ATOM 644 N GLY A 416 -5.415 -1.798 38.862 1.00 45.67 N +ATOM 645 CA GLY A 416 -4.746 -2.891 39.541 1.00 46.17 C +ATOM 646 C GLY A 416 -5.738 -3.787 40.256 1.00 53.19 C +ATOM 647 O GLY A 416 -6.839 -3.374 40.624 1.00 50.89 O +ATOM 648 N TYR A 417 -5.302 -5.005 40.500 1.00 54.37 N +ATOM 649 CA TYR A 417 -6.070 -6.092 41.076 1.00 55.51 C +ATOM 650 C TYR A 417 -5.238 -6.774 42.166 1.00 61.91 C +ATOM 651 O TYR A 417 -4.042 -6.985 41.980 1.00 59.99 O +ATOM 652 CB TYR A 417 -6.409 -7.063 39.900 1.00 56.86 C +ATOM 653 CG TYR A 417 -7.173 -8.328 40.229 1.00 59.48 C +ATOM 654 CD1 TYR A 417 -8.318 -8.289 41.020 1.00 62.52 C +ATOM 655 CD2 TYR A 417 -6.795 -9.552 39.685 1.00 60.03 C +ATOM 656 CE1 TYR A 417 -9.044 -9.447 41.298 1.00 66.20 C +ATOM 657 CE2 TYR A 417 -7.508 -10.716 39.957 1.00 61.41 C +ATOM 658 CZ TYR A 417 -8.637 -10.660 40.763 1.00 74.68 C +ATOM 659 OH TYR A 417 -9.362 -11.798 41.047 1.00 78.06 O +ATOM 660 N GLU A 418 -5.862 -7.072 43.311 1.00 63.37 N +ATOM 661 CA GLU A 418 -5.261 -7.811 44.428 1.00 65.27 C +ATOM 662 C GLU A 418 -6.073 -9.084 44.653 1.00 72.82 C +ATOM 663 O GLU A 418 -7.304 -9.031 44.752 1.00 72.43 O +ATOM 664 CB GLU A 418 -5.181 -6.977 45.702 1.00 66.99 C +ATOM 665 CG GLU A 418 -3.997 -6.031 45.697 1.00 83.78 C +ATOM 666 CD GLU A 418 -2.904 -6.338 46.702 1.00121.41 C +ATOM 667 OE1 GLU A 418 -2.491 -5.399 47.419 1.00122.25 O +ATOM 668 OE2 GLU A 418 -2.445 -7.502 46.762 1.00126.49 O1- +ATOM 669 N ASN A 419 -5.386 -10.230 44.658 1.00 72.42 N +ATOM 670 CA ASN A 419 -6.022 -11.539 44.816 1.00 73.92 C +ATOM 671 C ASN A 419 -5.113 -12.461 45.613 1.00 79.32 C +ATOM 672 O ASN A 419 -4.131 -12.982 45.076 1.00 78.70 O +ATOM 673 CB ASN A 419 -6.367 -12.140 43.439 1.00 78.42 C +ATOM 674 CG ASN A 419 -7.425 -13.215 43.461 1.00102.25 C +ATOM 675 ND2 ASN A 419 -7.310 -14.157 42.540 1.00 96.62 N +ATOM 676 OD1 ASN A 419 -8.380 -13.188 44.249 1.00 92.63 O +ATOM 677 N PHE A 420 -5.436 -12.622 46.914 1.00 77.25 N +ATOM 678 CA PHE A 420 -4.708 -13.431 47.907 1.00 77.46 C +ATOM 679 C PHE A 420 -3.264 -12.929 48.116 1.00 77.67 C +ATOM 680 O PHE A 420 -2.305 -13.697 47.967 1.00 76.87 O +ATOM 681 CB PHE A 420 -4.767 -14.957 47.591 1.00 80.31 C +ATOM 682 CG PHE A 420 -6.133 -15.551 47.298 1.00 82.73 C +ATOM 683 CD1 PHE A 420 -7.116 -15.601 48.282 1.00 86.46 C +ATOM 684 CD2 PHE A 420 -6.412 -16.117 46.056 1.00 86.13 C +ATOM 685 CE1 PHE A 420 -8.371 -16.165 48.016 1.00 88.27 C +ATOM 686 CE2 PHE A 420 -7.669 -16.679 45.788 1.00 89.95 C +ATOM 687 CZ PHE A 420 -8.640 -16.705 46.772 1.00 88.26 C +ATOM 688 N GLY A 421 -3.133 -11.632 48.423 1.00 71.85 N +ATOM 689 CA GLY A 421 -1.839 -10.987 48.654 1.00 70.95 C +ATOM 690 C GLY A 421 -1.030 -10.630 47.413 1.00 74.43 C +ATOM 691 O GLY A 421 -0.109 -9.801 47.497 1.00 75.26 O +ATOM 692 N ASN A 422 -1.359 -11.256 46.246 1.00 68.08 N +ATOM 693 CA ASN A 422 -0.687 -11.010 44.966 1.00 66.34 C +ATOM 694 C ASN A 422 -1.343 -9.867 44.179 1.00 65.60 C +ATOM 695 O ASN A 422 -2.564 -9.869 43.998 1.00 65.17 O +ATOM 696 CB ASN A 422 -0.643 -12.280 44.107 1.00 64.55 C +ATOM 697 CG ASN A 422 0.306 -13.333 44.622 1.00 93.57 C +ATOM 698 ND2 ASN A 422 1.551 -13.287 44.174 1.00 86.95 N +ATOM 699 OD1 ASN A 422 -0.061 -14.193 45.427 1.00 89.93 O +ATOM 700 N SER A 423 -0.524 -8.905 43.692 1.00 58.79 N +ATOM 701 CA SER A 423 -1.027 -7.795 42.868 1.00 56.90 C +ATOM 702 C SER A 423 -0.848 -8.057 41.355 1.00 54.06 C +ATOM 703 O SER A 423 -0.017 -8.863 40.925 1.00 50.52 O +ATOM 704 CB SER A 423 -0.465 -6.446 43.299 1.00 61.86 C +ATOM 705 OG SER A 423 0.943 -6.473 43.461 1.00 78.79 O +ATOM 706 N PHE A 424 -1.732 -7.456 40.569 1.00 49.35 N +ATOM 707 CA PHE A 424 -1.794 -7.626 39.115 1.00 47.09 C +ATOM 708 C PHE A 424 -2.049 -6.295 38.425 1.00 48.71 C +ATOM 709 O PHE A 424 -2.811 -5.479 38.941 1.00 48.15 O +ATOM 710 CB PHE A 424 -2.905 -8.650 38.715 1.00 46.69 C +ATOM 711 CG PHE A 424 -2.683 -10.050 39.236 1.00 44.98 C +ATOM 712 CD1 PHE A 424 -3.079 -10.402 40.523 1.00 46.06 C +ATOM 713 CD2 PHE A 424 -2.079 -11.015 38.444 1.00 44.37 C +ATOM 714 CE1 PHE A 424 -2.808 -11.673 41.028 1.00 45.85 C +ATOM 715 CE2 PHE A 424 -1.826 -12.295 38.942 1.00 45.89 C +ATOM 716 CZ PHE A 424 -2.197 -12.618 40.227 1.00 43.87 C +ATOM 717 N MET A 425 -1.420 -6.094 37.261 1.00 45.00 N +ATOM 718 CA MET A 425 -1.600 -4.914 36.418 1.00 45.16 C +ATOM 719 C MET A 425 -2.689 -5.261 35.398 1.00 46.92 C +ATOM 720 O MET A 425 -2.596 -6.283 34.709 1.00 44.43 O +ATOM 721 CB MET A 425 -0.305 -4.540 35.711 1.00 48.21 C +ATOM 722 CG MET A 425 0.817 -4.116 36.648 1.00 53.66 C +ATOM 723 SD MET A 425 2.400 -4.107 35.726 1.00 60.19 S +ATOM 724 CE MET A 425 2.886 -5.659 36.049 1.00 56.82 C +ATOM 725 N VAL A 426 -3.752 -4.445 35.362 1.00 43.44 N +ATOM 726 CA VAL A 426 -4.923 -4.694 34.512 1.00 42.23 C +ATOM 727 C VAL A 426 -4.795 -4.060 33.111 1.00 45.67 C +ATOM 728 O VAL A 426 -4.846 -2.842 32.993 1.00 43.63 O +ATOM 729 CB VAL A 426 -6.230 -4.273 35.239 1.00 43.31 C +ATOM 730 CG1 VAL A 426 -7.465 -4.538 34.389 1.00 41.61 C +ATOM 731 CG2 VAL A 426 -6.344 -4.959 36.591 1.00 42.97 C +ATOM 732 N PRO A 427 -4.712 -4.878 32.042 1.00 43.28 N +ATOM 733 CA PRO A 427 -4.631 -4.327 30.681 1.00 42.12 C +ATOM 734 C PRO A 427 -5.976 -3.769 30.221 1.00 45.11 C +ATOM 735 O PRO A 427 -6.989 -4.124 30.819 1.00 43.77 O +ATOM 736 CB PRO A 427 -4.200 -5.534 29.841 1.00 43.50 C +ATOM 737 CG PRO A 427 -3.736 -6.566 30.826 1.00 48.86 C +ATOM 738 CD PRO A 427 -4.635 -6.349 32.003 1.00 45.18 C +ATOM 739 N VAL A 428 -5.993 -2.900 29.166 1.00 41.16 N +ATOM 740 CA VAL A 428 -7.227 -2.209 28.704 1.00 40.15 C +ATOM 741 C VAL A 428 -8.283 -3.138 28.092 1.00 46.66 C +ATOM 742 O VAL A 428 -9.451 -2.757 28.063 1.00 45.53 O +ATOM 743 CB VAL A 428 -6.960 -0.991 27.776 1.00 41.38 C +ATOM 744 CG1 VAL A 428 -6.206 0.102 28.521 1.00 39.90 C +ATOM 745 CG2 VAL A 428 -6.235 -1.397 26.499 1.00 41.06 C +ATOM 746 N ASP A 429 -7.876 -4.339 27.607 1.00 45.47 N +ATOM 747 CA ASP A 429 -8.783 -5.327 27.015 1.00 45.76 C +ATOM 748 C ASP A 429 -9.288 -6.344 28.058 1.00 54.43 C +ATOM 749 O ASP A 429 -9.907 -7.347 27.679 1.00 55.92 O +ATOM 750 CB ASP A 429 -8.086 -6.066 25.857 1.00 46.70 C +ATOM 751 CG ASP A 429 -6.886 -6.930 26.252 1.00 48.56 C +ATOM 752 OD1 ASP A 429 -6.278 -6.667 27.323 1.00 48.29 O +ATOM 753 OD2 ASP A 429 -6.497 -7.802 25.452 1.00 44.97 O1- +ATOM 754 N ALA A 430 -9.022 -6.102 29.358 1.00 52.07 N +ATOM 755 CA ALA A 430 -9.466 -6.988 30.447 1.00 52.56 C +ATOM 756 C ALA A 430 -10.987 -7.138 30.454 1.00 59.81 C +ATOM 757 O ALA A 430 -11.711 -6.147 30.311 1.00 58.67 O +ATOM 758 CB ALA A 430 -8.999 -6.460 31.787 1.00 52.71 C +ATOM 759 N PRO A 431 -11.504 -8.370 30.567 1.00 59.47 N +ATOM 760 CA PRO A 431 -12.955 -8.530 30.561 1.00 60.17 C +ATOM 761 C PRO A 431 -13.533 -8.130 31.916 1.00 64.78 C +ATOM 762 O PRO A 431 -12.795 -7.994 32.892 1.00 63.94 O +ATOM 763 CB PRO A 431 -13.119 -10.026 30.270 1.00 61.93 C +ATOM 764 CG PRO A 431 -11.955 -10.647 30.975 1.00 65.90 C +ATOM 765 CD PRO A 431 -10.822 -9.672 30.754 1.00 61.49 C +ATOM 766 N ASN A 432 -14.844 -7.942 31.980 1.00 62.37 N +ATOM 767 CA ASN A 432 -15.478 -7.629 33.253 1.00 62.21 C +ATOM 768 C ASN A 432 -16.382 -8.824 33.642 1.00 66.22 C +ATOM 769 O ASN A 432 -17.291 -9.139 32.866 1.00 66.72 O +ATOM 770 CB ASN A 432 -16.237 -6.298 33.160 1.00 60.23 C +ATOM 771 CG ASN A 432 -16.928 -5.859 34.427 1.00 72.60 C +ATOM 772 ND2 ASN A 432 -17.907 -4.987 34.266 1.00 66.77 N +ATOM 773 OD1 ASN A 432 -16.603 -6.279 35.550 1.00 63.03 O +ATOM 774 N PRO A 433 -16.158 -9.543 34.778 1.00 62.22 N +ATOM 775 CA PRO A 433 -15.116 -9.353 35.816 1.00 62.09 C +ATOM 776 C PRO A 433 -13.757 -9.817 35.310 1.00 68.15 C +ATOM 777 O PRO A 433 -13.692 -10.566 34.329 1.00 66.82 O +ATOM 778 CB PRO A 433 -15.602 -10.249 36.961 1.00 63.10 C +ATOM 779 CG PRO A 433 -16.328 -11.366 36.263 1.00 67.06 C +ATOM 780 CD PRO A 433 -17.018 -10.708 35.092 1.00 63.13 C +ATOM 781 N TYR A 434 -12.669 -9.366 35.942 1.00 66.12 N +ATOM 782 CA TYR A 434 -11.402 -9.818 35.394 1.00 65.96 C +ATOM 783 C TYR A 434 -10.806 -10.934 36.222 1.00 70.83 C +ATOM 784 O TYR A 434 -11.197 -11.159 37.369 1.00 72.42 O +ATOM 785 CB TYR A 434 -10.380 -8.689 35.088 1.00 66.16 C +ATOM 786 CG TYR A 434 -10.252 -7.560 36.088 1.00 65.46 C +ATOM 787 CD1 TYR A 434 -9.719 -7.777 37.354 1.00 66.46 C +ATOM 788 CD2 TYR A 434 -10.536 -6.254 35.725 1.00 65.55 C +ATOM 789 CE1 TYR A 434 -9.572 -6.729 38.265 1.00 66.13 C +ATOM 790 CE2 TYR A 434 -10.350 -5.193 36.611 1.00 66.13 C +ATOM 791 CZ TYR A 434 -9.855 -5.431 37.876 1.00 71.34 C +ATOM 792 OH TYR A 434 -9.697 -4.362 38.737 1.00 73.74 O +ATOM 793 N ARG A 435 -9.907 -11.675 35.587 1.00 64.70 N +ATOM 794 CA ARG A 435 -9.226 -12.815 36.149 1.00 63.00 C +ATOM 795 C ARG A 435 -7.736 -12.555 36.099 1.00 63.67 C +ATOM 796 O ARG A 435 -7.261 -11.815 35.228 1.00 63.64 O +ATOM 797 CB ARG A 435 -9.572 -14.051 35.309 1.00 62.11 C +ATOM 798 CG ARG A 435 -11.047 -14.428 35.374 1.00 65.54 C +ATOM 799 CD ARG A 435 -11.403 -15.560 34.446 1.00 72.46 C +ATOM 800 NE ARG A 435 -10.508 -16.718 34.574 1.00 75.54 N +ATOM 801 CZ ARG A 435 -9.704 -17.140 33.602 1.00 86.98 C +ATOM 802 NH1 ARG A 435 -9.696 -16.525 32.423 1.00 74.24 N1+ +ATOM 803 NH2 ARG A 435 -8.915 -18.188 33.793 1.00 67.70 N +ATOM 804 N SER A 436 -6.992 -13.197 37.004 1.00 57.44 N +ATOM 805 CA SER A 436 -5.540 -13.075 37.099 1.00 55.27 C +ATOM 806 C SER A 436 -4.811 -13.464 35.794 1.00 55.65 C +ATOM 807 O SER A 436 -3.766 -12.891 35.494 1.00 55.16 O +ATOM 808 CB SER A 436 -5.012 -13.870 38.294 1.00 55.52 C +ATOM 809 OG SER A 436 -4.958 -15.267 38.048 1.00 62.70 O +ATOM 810 N GLU A 437 -5.390 -14.396 35.017 1.00 49.09 N +ATOM 811 CA GLU A 437 -4.861 -14.906 33.744 1.00 48.63 C +ATOM 812 C GLU A 437 -4.804 -13.827 32.642 1.00 52.86 C +ATOM 813 O GLU A 437 -3.970 -13.909 31.736 1.00 51.78 O +ATOM 814 CB GLU A 437 -5.702 -16.111 33.255 1.00 49.14 C +ATOM 815 CG GLU A 437 -5.494 -17.383 34.061 1.00 60.87 C +ATOM 816 CD GLU A 437 -6.099 -17.470 35.457 1.00 88.76 C +ATOM 817 OE1 GLU A 437 -6.920 -16.594 35.824 1.00 66.08 O +ATOM 818 OE2 GLU A 437 -5.742 -18.425 36.188 1.00 91.95 O1- +ATOM 819 N ASN A 438 -5.723 -12.857 32.706 1.00 49.53 N +ATOM 820 CA ASN A 438 -5.819 -11.763 31.740 1.00 50.50 C +ATOM 821 C ASN A 438 -4.899 -10.613 32.137 1.00 54.21 C +ATOM 822 O ASN A 438 -4.728 -9.678 31.365 1.00 54.63 O +ATOM 823 CB ASN A 438 -7.272 -11.223 31.691 1.00 51.55 C +ATOM 824 CG ASN A 438 -8.300 -12.217 31.218 1.00 60.73 C +ATOM 825 ND2 ASN A 438 -9.250 -12.534 32.061 1.00 53.16 N +ATOM 826 OD1 ASN A 438 -8.258 -12.699 30.095 1.00 53.33 O +ATOM 827 N CYS A 439 -4.383 -10.651 33.370 1.00 48.12 N +ATOM 828 CA CYS A 439 -3.583 -9.614 33.978 1.00 45.49 C +ATOM 829 C CYS A 439 -2.128 -9.976 34.094 1.00 47.93 C +ATOM 830 O CYS A 439 -1.765 -11.136 33.874 1.00 47.06 O +ATOM 831 CB CYS A 439 -4.182 -9.253 35.328 1.00 45.37 C +ATOM 832 SG CYS A 439 -5.872 -8.609 35.230 1.00 48.80 S +ATOM 833 N LEU A 440 -1.270 -8.967 34.381 1.00 44.35 N +ATOM 834 CA LEU A 440 0.172 -9.204 34.534 1.00 43.77 C +ATOM 835 C LEU A 440 0.534 -9.315 35.999 1.00 47.24 C +ATOM 836 O LEU A 440 0.240 -8.396 36.771 1.00 45.44 O +ATOM 837 CB LEU A 440 1.023 -8.155 33.820 1.00 43.05 C +ATOM 838 CG LEU A 440 1.324 -8.402 32.330 1.00 43.83 C +ATOM 839 CD1 LEU A 440 0.090 -8.135 31.449 1.00 42.28 C +ATOM 840 CD2 LEU A 440 2.489 -7.539 31.887 1.00 39.25 C +ATOM 841 N CYS A 441 1.114 -10.476 36.385 1.00 44.86 N +ATOM 842 CA CYS A 441 1.505 -10.758 37.762 1.00 45.80 C +ATOM 843 C CYS A 441 2.728 -9.960 38.193 1.00 46.42 C +ATOM 844 O CYS A 441 3.812 -10.133 37.640 1.00 45.66 O +ATOM 845 CB CYS A 441 1.700 -12.258 37.971 1.00 48.46 C +ATOM 846 SG CYS A 441 2.252 -12.705 39.638 1.00 53.58 S +ATOM 847 N VAL A 442 2.545 -9.099 39.200 1.00 43.60 N +ATOM 848 CA VAL A 442 3.584 -8.223 39.752 1.00 43.61 C +ATOM 849 C VAL A 442 4.760 -9.017 40.358 1.00 51.15 C +ATOM 850 O VAL A 442 5.921 -8.771 40.013 1.00 50.52 O +ATOM 851 CB VAL A 442 2.954 -7.222 40.736 1.00 45.59 C +ATOM 852 CG1 VAL A 442 4.007 -6.505 41.580 1.00 45.31 C +ATOM 853 CG2 VAL A 442 2.082 -6.218 39.980 1.00 44.93 C +ATOM 854 N GLN A 443 4.436 -9.989 41.222 1.00 49.91 N +ATOM 855 CA GLN A 443 5.375 -10.855 41.921 1.00 50.45 C +ATOM 856 C GLN A 443 6.222 -11.687 40.977 1.00 54.08 C +ATOM 857 O GLN A 443 7.386 -11.956 41.285 1.00 54.54 O +ATOM 858 CB GLN A 443 4.645 -11.730 42.971 1.00 52.26 C +ATOM 859 CG GLN A 443 4.408 -10.997 44.318 1.00 69.14 C +ATOM 860 CD GLN A 443 3.328 -9.916 44.290 1.00 90.46 C +ATOM 861 NE2 GLN A 443 3.530 -8.836 45.075 1.00 76.42 N +ATOM 862 OE1 GLN A 443 2.298 -10.043 43.588 1.00 84.55 O +ATOM 863 N ASN A 444 5.670 -12.079 39.820 1.00 49.75 N +ATOM 864 CA ASN A 444 6.458 -12.833 38.838 1.00 48.60 C +ATOM 865 C ASN A 444 7.506 -11.921 38.198 1.00 51.16 C +ATOM 866 O ASN A 444 8.614 -12.379 37.945 1.00 50.77 O +ATOM 867 CB ASN A 444 5.572 -13.532 37.812 1.00 44.76 C +ATOM 868 CG ASN A 444 6.339 -14.270 36.749 1.00 72.20 C +ATOM 869 ND2 ASN A 444 6.343 -13.712 35.571 1.00 65.43 N +ATOM 870 OD1 ASN A 444 6.914 -15.347 36.955 1.00 75.78 O +ATOM 871 N ILE A 445 7.163 -10.628 37.971 1.00 47.20 N +ATOM 872 CA ILE A 445 8.082 -9.617 37.422 1.00 47.30 C +ATOM 873 C ILE A 445 9.206 -9.358 38.445 1.00 53.69 C +ATOM 874 O ILE A 445 10.361 -9.300 38.042 1.00 55.31 O +ATOM 875 CB ILE A 445 7.351 -8.304 36.989 1.00 49.32 C +ATOM 876 CG1 ILE A 445 6.417 -8.572 35.787 1.00 48.96 C +ATOM 877 CG2 ILE A 445 8.361 -7.164 36.669 1.00 48.25 C +ATOM 878 CD1 ILE A 445 5.345 -7.558 35.600 1.00 42.43 C +ATOM 879 N LEU A 446 8.864 -9.230 39.756 1.00 48.62 N +ATOM 880 CA LEU A 446 9.843 -9.069 40.830 1.00 47.88 C +ATOM 881 C LEU A 446 10.794 -10.288 40.873 1.00 53.25 C +ATOM 882 O LEU A 446 12.007 -10.115 40.932 1.00 53.97 O +ATOM 883 CB LEU A 446 9.173 -8.852 42.193 1.00 47.05 C +ATOM 884 CG LEU A 446 8.480 -7.501 42.432 1.00 50.15 C +ATOM 885 CD1 LEU A 446 7.654 -7.529 43.724 1.00 48.06 C +ATOM 886 CD2 LEU A 446 9.471 -6.330 42.444 1.00 52.08 C +ATOM 887 N LYS A 447 10.250 -11.495 40.753 1.00 50.50 N +ATOM 888 CA LYS A 447 11.014 -12.742 40.711 1.00 51.80 C +ATOM 889 C LYS A 447 12.001 -12.704 39.521 1.00 59.04 C +ATOM 890 O LYS A 447 13.192 -12.982 39.705 1.00 59.80 O +ATOM 891 CB LYS A 447 10.048 -13.959 40.633 1.00 54.58 C +ATOM 892 CG LYS A 447 10.679 -15.296 40.223 1.00 67.21 C +ATOM 893 CD LYS A 447 9.631 -16.372 39.956 1.00 75.13 C +ATOM 894 CE LYS A 447 10.061 -17.380 38.907 1.00 89.12 C +ATOM 895 NZ LYS A 447 9.683 -16.965 37.516 1.00 89.56 N1+ +ATOM 896 N LEU A 448 11.519 -12.305 38.319 1.00 55.26 N +ATOM 897 CA LEU A 448 12.367 -12.203 37.130 1.00 53.58 C +ATOM 898 C LEU A 448 13.424 -11.121 37.268 1.00 56.13 C +ATOM 899 O LEU A 448 14.540 -11.303 36.793 1.00 56.67 O +ATOM 900 CB LEU A 448 11.550 -12.033 35.852 1.00 53.21 C +ATOM 901 CG LEU A 448 10.634 -13.220 35.472 1.00 56.18 C +ATOM 902 CD1 LEU A 448 9.680 -12.836 34.352 1.00 54.58 C +ATOM 903 CD2 LEU A 448 11.431 -14.448 35.086 1.00 56.87 C +ATOM 904 N MET A 449 13.100 -10.034 37.969 1.00 50.89 N +ATOM 905 CA MET A 449 14.027 -8.946 38.242 1.00 50.47 C +ATOM 906 C MET A 449 15.137 -9.413 39.202 1.00 59.45 C +ATOM 907 O MET A 449 16.288 -9.014 39.035 1.00 59.44 O +ATOM 908 CB MET A 449 13.277 -7.748 38.835 1.00 51.75 C +ATOM 909 CG MET A 449 12.526 -6.935 37.807 1.00 54.20 C +ATOM 910 SD MET A 449 11.500 -5.709 38.658 1.00 57.55 S +ATOM 911 CE MET A 449 11.149 -4.582 37.293 1.00 54.06 C +ATOM 912 N GLN A 450 14.793 -10.271 40.192 1.00 58.59 N +ATOM 913 CA GLN A 450 15.712 -10.827 41.186 1.00 58.65 C +ATOM 914 C GLN A 450 16.862 -11.616 40.548 1.00 61.23 C +ATOM 915 O GLN A 450 17.989 -11.545 41.035 1.00 61.53 O +ATOM 916 CB GLN A 450 14.956 -11.693 42.208 1.00 60.30 C +ATOM 917 CG GLN A 450 14.269 -10.894 43.322 1.00 82.14 C +ATOM 918 CD GLN A 450 13.103 -11.637 43.956 1.00118.43 C +ATOM 919 NE2 GLN A 450 12.083 -10.891 44.367 1.00112.09 N +ATOM 920 OE1 GLN A 450 13.103 -12.873 44.109 1.00118.28 O +ATOM 921 N GLU A 451 16.577 -12.322 39.442 1.00 57.11 N +ATOM 922 CA GLU A 451 17.508 -13.120 38.635 1.00 57.24 C +ATOM 923 C GLU A 451 18.552 -12.250 37.899 1.00 63.91 C +ATOM 924 O GLU A 451 19.475 -12.793 37.288 1.00 65.40 O +ATOM 925 CB GLU A 451 16.720 -13.967 37.605 1.00 58.29 C +ATOM 926 CG GLU A 451 15.828 -15.048 38.209 1.00 71.29 C +ATOM 927 CD GLU A 451 14.873 -15.762 37.261 1.00101.67 C +ATOM 928 OE1 GLU A 451 15.235 -15.981 36.081 1.00 89.58 O +ATOM 929 OE2 GLU A 451 13.764 -16.132 37.714 1.00104.19 O1- +ATOM 930 N LYS A 452 18.386 -10.911 37.930 1.00 60.78 N +ATOM 931 CA LYS A 452 19.257 -9.951 37.244 1.00 60.43 C +ATOM 932 C LYS A 452 20.362 -9.427 38.150 1.00 64.64 C +ATOM 933 O LYS A 452 20.215 -9.417 39.374 1.00 64.08 O +ATOM 934 CB LYS A 452 18.450 -8.771 36.642 1.00 61.02 C +ATOM 935 CG LYS A 452 17.272 -9.149 35.752 1.00 58.07 C +ATOM 936 CD LYS A 452 17.671 -9.749 34.419 1.00 60.77 C +ATOM 937 CE LYS A 452 16.466 -10.212 33.644 1.00 47.76 C +ATOM 938 NZ LYS A 452 16.844 -10.647 32.279 1.00 61.70 N1+ +ATOM 939 N GLU A 453 21.460 -8.981 37.539 1.00 61.56 N +ATOM 940 CA GLU A 453 22.608 -8.432 38.250 1.00 61.74 C +ATOM 941 C GLU A 453 22.680 -6.925 37.993 1.00 64.19 C +ATOM 942 O GLU A 453 23.767 -6.354 37.878 1.00 63.68 O +ATOM 943 CB GLU A 453 23.902 -9.148 37.830 1.00 63.94 C +ATOM 944 CG GLU A 453 23.890 -10.645 38.102 1.00 81.90 C +ATOM 945 CD GLU A 453 25.165 -11.389 37.755 1.00106.24 C +ATOM 946 OE1 GLU A 453 25.578 -12.262 38.552 1.00108.76 O +ATOM 947 OE2 GLU A 453 25.749 -11.105 36.684 1.00 98.87 O1- +ATOM 948 N THR A 454 21.498 -6.283 37.922 1.00 58.95 N +ATOM 949 CA THR A 454 21.333 -4.842 37.719 1.00 57.15 C +ATOM 950 C THR A 454 22.000 -4.065 38.850 1.00 59.43 C +ATOM 951 O THR A 454 22.097 -4.566 39.970 1.00 60.08 O +ATOM 952 CB THR A 454 19.831 -4.477 37.660 1.00 54.56 C +ATOM 953 CG2 THR A 454 19.200 -4.775 36.325 1.00 43.54 C +ATOM 954 OG1 THR A 454 19.128 -5.180 38.676 1.00 59.75 O +ATOM 955 N GLY A 455 22.445 -2.851 38.551 1.00 54.07 N +ATOM 956 CA GLY A 455 23.029 -1.964 39.551 1.00 52.88 C +ATOM 957 C GLY A 455 21.927 -1.361 40.408 1.00 56.15 C +ATOM 958 O GLY A 455 22.123 -1.065 41.593 1.00 56.97 O +ATOM 959 N LEU A 456 20.745 -1.188 39.791 1.00 49.65 N +ATOM 960 CA LEU A 456 19.531 -0.657 40.394 1.00 47.27 C +ATOM 961 C LEU A 456 18.345 -1.031 39.525 1.00 51.27 C +ATOM 962 O LEU A 456 18.403 -0.912 38.298 1.00 51.24 O +ATOM 963 CB LEU A 456 19.607 0.873 40.567 1.00 45.99 C +ATOM 964 CG LEU A 456 18.459 1.570 41.312 1.00 48.38 C +ATOM 965 CD1 LEU A 456 18.311 1.062 42.749 1.00 49.76 C +ATOM 966 CD2 LEU A 456 18.638 3.071 41.302 1.00 43.64 C +ATOM 967 N ASN A 457 17.278 -1.506 40.169 1.00 47.45 N +ATOM 968 CA ASN A 457 16.031 -1.812 39.515 1.00 47.01 C +ATOM 969 C ASN A 457 14.885 -1.232 40.310 1.00 49.58 C +ATOM 970 O ASN A 457 14.641 -1.634 41.445 1.00 49.95 O +ATOM 971 CB ASN A 457 15.859 -3.293 39.239 1.00 51.21 C +ATOM 972 CG ASN A 457 15.043 -3.548 37.986 1.00 75.41 C +ATOM 973 ND2 ASN A 457 15.095 -4.780 37.533 1.00 67.92 N +ATOM 974 OD1 ASN A 457 14.387 -2.651 37.401 1.00 64.99 O +ATOM 975 N VAL A 458 14.241 -0.217 39.742 1.00 44.60 N +ATOM 976 CA VAL A 458 13.132 0.489 40.365 1.00 43.62 C +ATOM 977 C VAL A 458 11.822 0.085 39.697 1.00 46.99 C +ATOM 978 O VAL A 458 11.657 0.312 38.510 1.00 46.03 O +ATOM 979 CB VAL A 458 13.359 2.030 40.374 1.00 45.98 C +ATOM 980 CG1 VAL A 458 12.211 2.753 41.063 1.00 46.09 C +ATOM 981 CG2 VAL A 458 14.677 2.391 41.042 1.00 44.63 C +ATOM 982 N PHE A 459 10.908 -0.555 40.447 1.00 44.27 N +ATOM 983 CA PHE A 459 9.602 -0.957 39.921 1.00 42.23 C +ATOM 984 C PHE A 459 8.576 -0.174 40.693 1.00 46.89 C +ATOM 985 O PHE A 459 8.404 -0.396 41.886 1.00 46.35 O +ATOM 986 CB PHE A 459 9.393 -2.474 40.068 1.00 43.36 C +ATOM 987 CG PHE A 459 8.135 -3.107 39.482 1.00 43.97 C +ATOM 988 CD1 PHE A 459 7.229 -2.351 38.741 1.00 46.49 C +ATOM 989 CD2 PHE A 459 7.876 -4.463 39.651 1.00 44.44 C +ATOM 990 CE1 PHE A 459 6.087 -2.938 38.182 1.00 47.32 C +ATOM 991 CE2 PHE A 459 6.726 -5.043 39.114 1.00 47.63 C +ATOM 992 CZ PHE A 459 5.851 -4.280 38.360 1.00 46.44 C +ATOM 993 N LEU A 460 7.946 0.800 40.032 1.00 45.62 N +ATOM 994 CA LEU A 460 6.928 1.676 40.617 1.00 44.82 C +ATOM 995 C LEU A 460 5.544 1.345 40.074 1.00 51.02 C +ATOM 996 O LEU A 460 5.326 1.391 38.866 1.00 51.58 O +ATOM 997 CB LEU A 460 7.269 3.140 40.324 1.00 44.49 C +ATOM 998 CG LEU A 460 8.610 3.679 40.825 1.00 48.82 C +ATOM 999 CD1 LEU A 460 8.753 5.138 40.500 1.00 48.97 C +ATOM 1000 CD2 LEU A 460 8.768 3.500 42.356 1.00 49.79 C +ATOM 1001 N LEU A 461 4.620 0.961 40.963 1.00 48.07 N +ATOM 1002 CA LEU A 461 3.229 0.687 40.611 1.00 46.94 C +ATOM 1003 C LEU A 461 2.396 1.832 41.143 1.00 47.51 C +ATOM 1004 O LEU A 461 2.441 2.152 42.339 1.00 45.88 O +ATOM 1005 CB LEU A 461 2.719 -0.601 41.240 1.00 47.41 C +ATOM 1006 CG LEU A 461 3.174 -1.912 40.694 1.00 53.07 C +ATOM 1007 CD1 LEU A 461 2.572 -2.998 41.525 1.00 54.43 C +ATOM 1008 CD2 LEU A 461 2.732 -2.092 39.274 1.00 55.87 C +ATOM 1009 N ASP A 462 1.645 2.449 40.267 1.00 42.19 N +ATOM 1010 CA ASP A 462 0.794 3.577 40.631 1.00 42.73 C +ATOM 1011 C ASP A 462 -0.619 3.149 40.186 1.00 49.15 C +ATOM 1012 O ASP A 462 -1.116 3.559 39.134 1.00 47.88 O +ATOM 1013 CB ASP A 462 1.299 4.811 39.898 1.00 44.40 C +ATOM 1014 CG ASP A 462 0.662 6.118 40.265 1.00 50.35 C +ATOM 1015 OD1 ASP A 462 -0.234 6.119 41.120 1.00 49.90 O +ATOM 1016 OD2 ASP A 462 1.084 7.145 39.711 1.00 53.53 O1- +ATOM 1017 N MET A 463 -1.253 2.300 41.009 1.00 47.83 N +ATOM 1018 CA MET A 463 -2.485 1.629 40.641 1.00 49.15 C +ATOM 1019 C MET A 463 -3.748 2.057 41.323 1.00 55.31 C +ATOM 1020 O MET A 463 -3.753 2.605 42.431 1.00 55.36 O +ATOM 1021 CB MET A 463 -2.315 0.122 40.825 1.00 51.85 C +ATOM 1022 CG MET A 463 -1.164 -0.426 40.018 1.00 56.74 C +ATOM 1023 SD MET A 463 -1.217 -2.195 39.724 1.00 62.65 S +ATOM 1024 CE MET A 463 -1.522 -2.832 41.422 1.00 58.27 C +ATOM 1025 N CYS A 464 -4.835 1.829 40.595 1.00 52.77 N +ATOM 1026 CA CYS A 464 -6.187 2.056 41.047 1.00 54.20 C +ATOM 1027 C CYS A 464 -6.712 0.704 41.576 1.00 54.70 C +ATOM 1028 O CYS A 464 -6.814 -0.266 40.810 1.00 50.81 O +ATOM 1029 CB CYS A 464 -7.045 2.605 39.913 1.00 56.43 C +ATOM 1030 SG CYS A 464 -8.658 3.209 40.458 1.00 61.67 S +ATOM 1031 N ARG A 465 -6.932 0.648 42.919 1.00 53.22 N +ATOM 1032 CA ARG A 465 -7.368 -0.472 43.802 1.00 79.54 C +ATOM 1033 C ARG A 465 -6.360 -1.629 43.828 1.00117.79 C +ATOM 1034 O ARG A 465 -6.135 -2.225 44.885 1.00 89.71 O +ATOM 1035 CB ARG A 465 -8.816 -0.977 43.538 1.00 77.44 C +ATOM 1036 CG ARG A 465 -8.929 -2.145 42.558 1.00 85.17 C +ATOM 1037 CD ARG A 465 -10.170 -3.021 42.713 1.00 92.80 C +ATOM 1038 NE ARG A 465 -10.074 -3.938 43.858 1.00 97.70 N +ATOM 1039 CZ ARG A 465 -9.416 -5.096 43.850 1.00104.13 C +ATOM 1040 NH1 ARG A 465 -9.382 -5.854 44.938 1.00 91.69 N1+ +ATOM 1041 NH2 ARG A 465 -8.784 -5.502 42.759 1.00 82.11 N +ATOM 1042 N VAL A 482 25.581 -12.139 41.922 1.00 90.64 N +ATOM 1043 CA VAL A 482 25.417 -10.688 42.077 1.00 90.43 C +ATOM 1044 C VAL A 482 23.929 -10.343 42.333 1.00 91.69 C +ATOM 1045 O VAL A 482 23.047 -10.839 41.616 1.00 92.27 O +ATOM 1046 CB VAL A 482 26.036 -9.892 40.885 1.00 95.02 C +ATOM 1047 CG1 VAL A 482 25.927 -8.380 41.086 1.00 94.89 C +ATOM 1048 CG2 VAL A 482 27.488 -10.301 40.635 1.00 95.00 C +ATOM 1049 N THR A 483 23.664 -9.514 43.373 1.00 84.44 N +ATOM 1050 CA THR A 483 22.315 -9.091 43.772 1.00 82.50 C +ATOM 1051 C THR A 483 21.670 -8.152 42.725 1.00 83.12 C +ATOM 1052 O THR A 483 22.375 -7.580 41.872 1.00 83.09 O +ATOM 1053 CB THR A 483 22.302 -8.524 45.207 1.00 87.11 C +ATOM 1054 CG2 THR A 483 22.786 -7.067 45.301 1.00 81.10 C +ATOM 1055 OG1 THR A 483 20.983 -8.671 45.737 1.00 88.75 O +ATOM 1056 N ALA A 484 20.328 -7.971 42.824 1.00 75.77 N +ATOM 1057 CA ALA A 484 19.577 -7.177 41.852 1.00 73.08 C +ATOM 1058 C ALA A 484 19.343 -5.700 42.251 1.00 70.76 C +ATOM 1059 O ALA A 484 19.102 -4.889 41.363 1.00 69.99 O +ATOM 1060 CB ALA A 484 18.261 -7.867 41.530 1.00 73.69 C +ATOM 1061 N ASN A 485 19.432 -5.352 43.559 1.00 63.89 N +ATOM 1062 CA ASN A 485 19.180 -4.000 44.109 1.00 62.00 C +ATOM 1063 C ASN A 485 17.816 -3.462 43.650 1.00 59.93 C +ATOM 1064 O ASN A 485 17.734 -2.408 43.004 1.00 56.45 O +ATOM 1065 CB ASN A 485 20.267 -3.007 43.740 1.00 63.50 C +ATOM 1066 CG ASN A 485 21.541 -3.093 44.512 1.00 72.45 C +ATOM 1067 ND2 ASN A 485 22.587 -2.701 43.830 1.00 49.14 N +ATOM 1068 OD1 ASN A 485 21.586 -3.323 45.733 1.00 75.07 O +ATOM 1069 N ILE A 486 16.753 -4.221 43.974 1.00 54.45 N +ATOM 1070 CA ILE A 486 15.374 -3.887 43.632 1.00 52.45 C +ATOM 1071 C ILE A 486 14.788 -2.941 44.671 1.00 52.86 C +ATOM 1072 O ILE A 486 14.964 -3.150 45.860 1.00 53.35 O +ATOM 1073 CB ILE A 486 14.506 -5.171 43.432 1.00 54.57 C +ATOM 1074 CG1 ILE A 486 15.108 -6.075 42.330 1.00 52.73 C +ATOM 1075 CG2 ILE A 486 13.003 -4.833 43.176 1.00 55.01 C +ATOM 1076 CD1 ILE A 486 14.540 -7.409 42.253 1.00 54.44 C +ATOM 1077 N VAL A 487 14.130 -1.887 44.202 1.00 47.30 N +ATOM 1078 CA VAL A 487 13.390 -0.912 44.994 1.00 47.16 C +ATOM 1079 C VAL A 487 11.978 -0.938 44.376 1.00 51.21 C +ATOM 1080 O VAL A 487 11.817 -0.688 43.180 1.00 51.54 O +ATOM 1081 CB VAL A 487 14.039 0.494 44.993 1.00 50.72 C +ATOM 1082 CG1 VAL A 487 13.193 1.485 45.769 1.00 49.77 C +ATOM 1083 CG2 VAL A 487 15.448 0.448 45.575 1.00 50.98 C +ATOM 1084 N PHE A 488 10.996 -1.395 45.157 1.00 46.16 N +ATOM 1085 CA PHE A 488 9.620 -1.539 44.723 1.00 45.25 C +ATOM 1086 C PHE A 488 8.752 -0.532 45.436 1.00 50.71 C +ATOM 1087 O PHE A 488 8.768 -0.471 46.649 1.00 52.02 O +ATOM 1088 CB PHE A 488 9.147 -2.980 44.946 1.00 46.55 C +ATOM 1089 CG PHE A 488 7.689 -3.267 44.667 1.00 49.15 C +ATOM 1090 CD1 PHE A 488 7.178 -3.186 43.378 1.00 50.63 C +ATOM 1091 CD2 PHE A 488 6.834 -3.679 45.690 1.00 52.30 C +ATOM 1092 CE1 PHE A 488 5.833 -3.453 43.124 1.00 51.30 C +ATOM 1093 CE2 PHE A 488 5.490 -3.986 45.422 1.00 53.47 C +ATOM 1094 CZ PHE A 488 4.998 -3.858 44.148 1.00 50.47 C +ATOM 1095 N GLY A 489 8.048 0.280 44.680 1.00 46.33 N +ATOM 1096 CA GLY A 489 7.133 1.286 45.208 1.00 47.21 C +ATOM 1097 C GLY A 489 5.726 0.932 44.766 1.00 53.83 C +ATOM 1098 O GLY A 489 5.452 0.855 43.571 1.00 52.67 O +ATOM 1099 N TYR A 490 4.856 0.618 45.720 1.00 52.40 N +ATOM 1100 CA TYR A 490 3.480 0.226 45.473 1.00 52.94 C +ATOM 1101 C TYR A 490 2.520 1.303 46.014 1.00 54.34 C +ATOM 1102 O TYR A 490 2.299 1.414 47.229 1.00 53.55 O +ATOM 1103 CB TYR A 490 3.225 -1.155 46.084 1.00 56.90 C +ATOM 1104 CG TYR A 490 1.871 -1.762 45.798 1.00 63.07 C +ATOM 1105 CD1 TYR A 490 1.193 -1.478 44.620 1.00 65.93 C +ATOM 1106 CD2 TYR A 490 1.296 -2.676 46.675 1.00 66.09 C +ATOM 1107 CE1 TYR A 490 -0.061 -2.024 44.355 1.00 68.74 C +ATOM 1108 CE2 TYR A 490 0.052 -3.256 46.407 1.00 67.82 C +ATOM 1109 CZ TYR A 490 -0.616 -2.936 45.235 1.00 77.42 C +ATOM 1110 OH TYR A 490 -1.828 -3.510 44.933 1.00 79.83 O +ATOM 1111 N ALA A 491 2.024 2.139 45.099 1.00 47.94 N +ATOM 1112 CA ALA A 491 1.098 3.209 45.411 1.00 48.37 C +ATOM 1113 C ALA A 491 -0.350 2.801 45.029 1.00 58.56 C +ATOM 1114 O ALA A 491 -0.558 2.208 43.973 1.00 59.41 O +ATOM 1115 CB ALA A 491 1.511 4.490 44.699 1.00 48.08 C +ATOM 1116 N THR A 492 -1.332 3.104 45.902 1.00 58.20 N +ATOM 1117 CA THR A 492 -2.774 2.809 45.752 1.00 59.55 C +ATOM 1118 C THR A 492 -3.593 4.092 46.100 1.00 69.46 C +ATOM 1119 O THR A 492 -4.028 4.260 47.244 1.00 70.57 O +ATOM 1120 CB THR A 492 -3.198 1.662 46.717 1.00 59.33 C +ATOM 1121 CG2 THR A 492 -2.729 0.289 46.286 1.00 54.90 C +ATOM 1122 OG1 THR A 492 -2.703 1.955 48.019 1.00 59.14 O +ATOM 1123 N CYS A 493 -3.735 5.014 45.141 1.00 69.05 N +ATOM 1124 CA CYS A 493 -4.467 6.291 45.272 1.00 69.78 C +ATOM 1125 C CYS A 493 -5.021 6.794 43.927 1.00 73.49 C +ATOM 1126 O CYS A 493 -5.686 7.833 43.883 1.00 73.74 O +ATOM 1127 CB CYS A 493 -3.655 7.371 46.001 1.00 70.54 C +ATOM 1128 SG CYS A 493 -1.951 7.589 45.415 1.00 74.83 S +ATOM 1129 N GLN A 494 -4.790 6.018 42.850 1.00 69.79 N +ATOM 1130 CA GLN A 494 -5.216 6.288 41.476 1.00 86.08 C +ATOM 1131 C GLN A 494 -6.729 6.081 41.352 1.00113.67 C +ATOM 1132 O GLN A 494 -7.490 7.047 41.418 1.00 81.38 O +ATOM 1133 CB GLN A 494 -4.436 5.363 40.514 1.00 86.83 C +ATOM 1134 CG GLN A 494 -4.689 5.556 39.018 1.00 78.50 C +ATOM 1135 CD GLN A 494 -3.691 6.479 38.360 1.00 83.43 C +ATOM 1136 NE2 GLN A 494 -2.410 6.146 38.405 1.00 70.42 N +ATOM 1137 OE1 GLN A 494 -4.060 7.482 37.763 1.00 77.22 O +ATOM 1138 N SER A 504 -8.320 19.206 37.851 1.00 73.01 N +ATOM 1139 CA SER A 504 -8.977 18.126 37.114 1.00 72.79 C +ATOM 1140 C SER A 504 -8.486 17.991 35.658 1.00 76.80 C +ATOM 1141 O SER A 504 -7.937 18.955 35.082 1.00 77.29 O +ATOM 1142 CB SER A 504 -10.501 18.279 37.150 1.00 76.07 C +ATOM 1143 OG SER A 504 -11.018 18.387 38.470 1.00 85.97 O +ATOM 1144 N GLY A 505 -8.648 16.764 35.129 1.00 70.97 N +ATOM 1145 CA GLY A 505 -8.384 16.335 33.755 1.00 69.04 C +ATOM 1146 C GLY A 505 -6.942 16.199 33.328 1.00 68.54 C +ATOM 1147 O GLY A 505 -6.524 15.131 32.862 1.00 68.67 O +ATOM 1148 N LEU A 506 -6.202 17.318 33.403 1.00 60.34 N +ATOM 1149 CA LEU A 506 -4.788 17.414 33.050 1.00 57.72 C +ATOM 1150 C LEU A 506 -3.952 17.432 34.329 1.00 58.56 C +ATOM 1151 O LEU A 506 -2.751 17.692 34.289 1.00 59.31 O +ATOM 1152 CB LEU A 506 -4.510 18.669 32.215 1.00 57.33 C +ATOM 1153 CG LEU A 506 -5.140 18.792 30.837 1.00 61.07 C +ATOM 1154 CD1 LEU A 506 -4.824 20.155 30.257 1.00 60.54 C +ATOM 1155 CD2 LEU A 506 -4.646 17.692 29.900 1.00 62.05 C +ATOM 1156 N ALA A 507 -4.594 17.129 35.461 1.00 52.54 N +ATOM 1157 CA ALA A 507 -3.952 17.051 36.763 1.00 51.78 C +ATOM 1158 C ALA A 507 -3.139 15.756 36.873 1.00 57.44 C +ATOM 1159 O ALA A 507 -3.514 14.723 36.295 1.00 57.85 O +ATOM 1160 CB ALA A 507 -5.019 17.071 37.856 1.00 51.77 C +ATOM 1161 N ASN A 508 -2.055 15.799 37.651 1.00 52.71 N +ATOM 1162 CA ASN A 508 -1.266 14.625 37.957 1.00 52.42 C +ATOM 1163 C ASN A 508 -2.009 13.808 39.018 1.00 57.32 C +ATOM 1164 O ASN A 508 -2.855 14.347 39.741 1.00 58.71 O +ATOM 1165 CB ASN A 508 0.062 15.041 38.568 1.00 55.13 C +ATOM 1166 CG ASN A 508 1.087 15.550 37.607 1.00 73.48 C +ATOM 1167 ND2 ASN A 508 1.611 14.680 36.750 1.00 64.52 N +ATOM 1168 OD1 ASN A 508 1.476 16.699 37.674 1.00 62.98 O +ATOM 1169 N GLY A 509 -1.641 12.531 39.143 1.00 51.95 N +ATOM 1170 CA GLY A 509 -2.123 11.652 40.197 1.00 50.23 C +ATOM 1171 C GLY A 509 -1.375 12.032 41.459 1.00 54.09 C +ATOM 1172 O GLY A 509 -0.337 12.707 41.373 1.00 53.06 O +ATOM 1173 N ILE A 510 -1.888 11.628 42.644 1.00 50.85 N +ATOM 1174 CA ILE A 510 -1.261 11.988 43.918 1.00 50.63 C +ATOM 1175 C ILE A 510 0.206 11.580 43.953 1.00 55.35 C +ATOM 1176 O ILE A 510 1.046 12.410 44.275 1.00 56.23 O +ATOM 1177 CB ILE A 510 -2.046 11.491 45.172 1.00 55.03 C +ATOM 1178 CG1 ILE A 510 -3.551 11.908 45.174 1.00 56.89 C +ATOM 1179 CG2 ILE A 510 -1.368 11.923 46.484 1.00 56.46 C +ATOM 1180 CD1 ILE A 510 -3.879 13.455 44.919 1.00 69.67 C +ATOM 1181 N PHE A 511 0.519 10.325 43.592 1.00 51.68 N +ATOM 1182 CA PHE A 511 1.876 9.806 43.629 1.00 50.60 C +ATOM 1183 C PHE A 511 2.864 10.599 42.737 1.00 54.06 C +ATOM 1184 O PHE A 511 3.927 10.983 43.219 1.00 53.10 O +ATOM 1185 CB PHE A 511 1.906 8.288 43.323 1.00 51.60 C +ATOM 1186 CG PHE A 511 3.283 7.696 43.408 1.00 52.25 C +ATOM 1187 CD1 PHE A 511 4.031 7.799 44.574 1.00 53.46 C +ATOM 1188 CD2 PHE A 511 3.853 7.064 42.312 1.00 54.98 C +ATOM 1189 CE1 PHE A 511 5.322 7.278 44.646 1.00 54.15 C +ATOM 1190 CE2 PHE A 511 5.141 6.532 42.388 1.00 57.42 C +ATOM 1191 CZ PHE A 511 5.865 6.642 43.555 1.00 54.80 C +ATOM 1192 N MET A 512 2.510 10.861 41.470 1.00 49.62 N +ATOM 1193 CA MET A 512 3.393 11.619 40.578 1.00 48.62 C +ATOM 1194 C MET A 512 3.560 13.072 41.006 1.00 51.54 C +ATOM 1195 O MET A 512 4.657 13.596 40.899 1.00 49.10 O +ATOM 1196 CB MET A 512 2.945 11.502 39.122 1.00 50.34 C +ATOM 1197 CG MET A 512 3.959 12.023 38.104 1.00 52.99 C +ATOM 1198 SD MET A 512 5.589 11.248 38.192 1.00 55.87 S +ATOM 1199 CE MET A 512 5.109 9.445 37.968 1.00 52.90 C +ATOM 1200 N LYS A 513 2.490 13.695 41.536 1.00 51.29 N +ATOM 1201 CA LYS A 513 2.506 15.075 42.065 1.00 51.72 C +ATOM 1202 C LYS A 513 3.680 15.283 43.039 1.00 55.00 C +ATOM 1203 O LYS A 513 4.399 16.275 42.926 1.00 54.39 O +ATOM 1204 CB LYS A 513 1.178 15.387 42.779 1.00 53.92 C +ATOM 1205 CG LYS A 513 1.040 16.812 43.275 1.00 72.99 C +ATOM 1206 CD LYS A 513 -0.241 16.970 44.084 1.00 93.03 C +ATOM 1207 CE LYS A 513 -0.389 18.348 44.702 1.00113.31 C +ATOM 1208 NZ LYS A 513 0.555 18.567 45.836 1.00125.63 N1+ +ATOM 1209 N PHE A 514 3.875 14.320 43.965 1.00 52.17 N +ATOM 1210 CA PHE A 514 4.933 14.336 44.976 1.00 52.90 C +ATOM 1211 C PHE A 514 6.240 13.777 44.468 1.00 59.35 C +ATOM 1212 O PHE A 514 7.291 14.234 44.896 1.00 60.58 O +ATOM 1213 CB PHE A 514 4.486 13.585 46.224 1.00 54.98 C +ATOM 1214 CG PHE A 514 3.346 14.280 46.924 1.00 57.04 C +ATOM 1215 CD1 PHE A 514 3.580 15.361 47.766 1.00 62.20 C +ATOM 1216 CD2 PHE A 514 2.034 13.891 46.700 1.00 59.82 C +ATOM 1217 CE1 PHE A 514 2.517 16.041 48.371 1.00 64.63 C +ATOM 1218 CE2 PHE A 514 0.972 14.560 47.311 1.00 63.71 C +ATOM 1219 CZ PHE A 514 1.218 15.631 48.142 1.00 62.99 C +ATOM 1220 N LEU A 515 6.185 12.778 43.571 1.00 55.28 N +ATOM 1221 CA LEU A 515 7.370 12.146 43.012 1.00 54.16 C +ATOM 1222 C LEU A 515 8.130 13.103 42.085 1.00 56.73 C +ATOM 1223 O LEU A 515 9.346 13.195 42.198 1.00 55.59 O +ATOM 1224 CB LEU A 515 6.990 10.824 42.304 1.00 54.33 C +ATOM 1225 CG LEU A 515 8.133 9.934 41.826 1.00 58.77 C +ATOM 1226 CD1 LEU A 515 8.772 9.213 42.964 1.00 58.72 C +ATOM 1227 CD2 LEU A 515 7.651 8.941 40.808 1.00 61.29 C +ATOM 1228 N LYS A 516 7.421 13.854 41.230 1.00 54.77 N +ATOM 1229 CA LYS A 516 8.038 14.770 40.271 1.00 55.76 C +ATOM 1230 C LYS A 516 8.816 15.938 40.905 1.00 64.98 C +ATOM 1231 O LYS A 516 9.762 16.418 40.286 1.00 66.48 O +ATOM 1232 CB LYS A 516 7.029 15.276 39.231 1.00 57.14 C +ATOM 1233 CG LYS A 516 6.058 16.336 39.692 1.00 61.37 C +ATOM 1234 CD LYS A 516 5.166 16.714 38.542 1.00 67.50 C +ATOM 1235 CE LYS A 516 4.458 18.017 38.781 1.00 73.81 C +ATOM 1236 NZ LYS A 516 3.947 18.588 37.520 1.00 83.01 N1+ +ATOM 1237 N ASP A 517 8.465 16.362 42.123 1.00 63.71 N +ATOM 1238 CA ASP A 517 9.171 17.452 42.800 1.00 65.17 C +ATOM 1239 C ASP A 517 10.430 16.986 43.550 1.00 69.52 C +ATOM 1240 O ASP A 517 11.168 17.824 44.065 1.00 70.91 O +ATOM 1241 CB ASP A 517 8.214 18.222 43.750 1.00 68.15 C +ATOM 1242 CG ASP A 517 7.093 18.990 43.049 1.00 86.46 C +ATOM 1243 OD1 ASP A 517 7.388 19.724 42.072 1.00 85.98 O +ATOM 1244 OD2 ASP A 517 5.923 18.884 43.500 1.00 98.10 O1- +ATOM 1245 N ARG A 518 10.693 15.670 43.590 1.00 64.27 N +ATOM 1246 CA ARG A 518 11.823 15.086 44.314 1.00 63.04 C +ATOM 1247 C ARG A 518 12.762 14.238 43.452 1.00 65.41 C +ATOM 1248 O ARG A 518 13.904 14.002 43.849 1.00 66.31 O +ATOM 1249 CB ARG A 518 11.284 14.198 45.461 1.00 63.93 C +ATOM 1250 CG ARG A 518 10.597 14.939 46.609 1.00 76.18 C +ATOM 1251 CD ARG A 518 11.597 15.295 47.678 1.00 91.07 C +ATOM 1252 NE ARG A 518 10.972 15.486 48.984 1.00102.59 N +ATOM 1253 CZ ARG A 518 11.616 15.955 50.048 1.00122.12 C +ATOM 1254 NH1 ARG A 518 12.898 16.291 49.962 1.00109.34 N1+ +ATOM 1255 NH2 ARG A 518 10.982 16.100 51.203 1.00116.63 N +ATOM 1256 N LEU A 519 12.266 13.724 42.321 1.00 58.73 N +ATOM 1257 CA LEU A 519 12.953 12.764 41.464 1.00 56.88 C +ATOM 1258 C LEU A 519 14.330 13.203 40.921 1.00 58.52 C +ATOM 1259 O LEU A 519 15.194 12.332 40.738 1.00 57.86 O +ATOM 1260 CB LEU A 519 12.034 12.312 40.312 1.00 56.55 C +ATOM 1261 CG LEU A 519 12.332 10.914 39.746 1.00 60.73 C +ATOM 1262 CD1 LEU A 519 11.680 9.828 40.554 1.00 60.79 C +ATOM 1263 CD2 LEU A 519 11.944 10.813 38.309 1.00 64.09 C +ATOM 1264 N LEU A 520 14.558 14.510 40.705 1.00 54.17 N +ATOM 1265 CA LEU A 520 15.848 14.985 40.176 1.00 53.59 C +ATOM 1266 C LEU A 520 16.934 15.174 41.247 1.00 62.25 C +ATOM 1267 O LEU A 520 18.081 15.467 40.904 1.00 64.59 O +ATOM 1268 CB LEU A 520 15.694 16.252 39.336 1.00 52.85 C +ATOM 1269 CG LEU A 520 14.764 16.187 38.134 1.00 56.88 C +ATOM 1270 CD1 LEU A 520 14.603 17.569 37.514 1.00 56.18 C +ATOM 1271 CD2 LEU A 520 15.262 15.166 37.081 1.00 58.58 C +ATOM 1272 N GLU A 521 16.588 14.971 42.533 1.00 59.20 N +ATOM 1273 CA GLU A 521 17.525 15.116 43.648 1.00 58.68 C +ATOM 1274 C GLU A 521 18.574 14.022 43.675 1.00 64.18 C +ATOM 1275 O GLU A 521 18.253 12.846 43.509 1.00 62.72 O +ATOM 1276 CB GLU A 521 16.790 15.218 44.992 1.00 59.41 C +ATOM 1277 CG GLU A 521 15.994 16.511 45.145 1.00 67.93 C +ATOM 1278 CD GLU A 521 15.040 16.615 46.328 1.00 92.18 C +ATOM 1279 OE1 GLU A 521 15.268 15.938 47.360 1.00 85.83 O +ATOM 1280 OE2 GLU A 521 14.067 17.398 46.224 1.00 83.72 O1- +ATOM 1281 N ASP A 522 19.844 14.430 43.858 1.00 63.55 N +ATOM 1282 CA ASP A 522 21.006 13.549 43.973 1.00 63.82 C +ATOM 1283 C ASP A 522 20.912 13.006 45.386 1.00 66.74 C +ATOM 1284 O ASP A 522 21.419 13.611 46.328 1.00 66.41 O +ATOM 1285 CB ASP A 522 22.307 14.355 43.755 1.00 66.03 C +ATOM 1286 CG ASP A 522 23.614 13.575 43.792 1.00 82.76 C +ATOM 1287 OD1 ASP A 522 23.578 12.348 44.052 1.00 83.63 O +ATOM 1288 OD2 ASP A 522 24.676 14.191 43.561 1.00 93.04 O1- +ATOM 1289 N LYS A 523 20.173 11.902 45.531 1.00 62.08 N +ATOM 1290 CA LYS A 523 19.847 11.271 46.808 1.00 60.27 C +ATOM 1291 C LYS A 523 19.507 9.790 46.566 1.00 61.68 C +ATOM 1292 O LYS A 523 18.838 9.475 45.575 1.00 61.81 O +ATOM 1293 CB LYS A 523 18.617 12.015 47.387 1.00 61.95 C +ATOM 1294 CG LYS A 523 18.268 11.732 48.834 1.00 69.52 C +ATOM 1295 CD LYS A 523 17.064 12.568 49.268 1.00 73.89 C +ATOM 1296 CE LYS A 523 17.469 13.828 50.000 1.00 79.70 C +ATOM 1297 NZ LYS A 523 16.424 14.882 49.916 1.00 81.17 N1+ +ATOM 1298 N LYS A 524 19.940 8.893 47.483 1.00 55.57 N +ATOM 1299 CA LYS A 524 19.650 7.454 47.467 1.00 53.98 C +ATOM 1300 C LYS A 524 18.151 7.262 47.239 1.00 57.58 C +ATOM 1301 O LYS A 524 17.338 7.923 47.885 1.00 58.26 O +ATOM 1302 CB LYS A 524 20.088 6.817 48.783 1.00 55.00 C +ATOM 1303 CG LYS A 524 20.171 5.307 48.739 1.00 54.71 C +ATOM 1304 CD LYS A 524 20.576 4.794 50.111 1.00 54.73 C +ATOM 1305 CE LYS A 524 20.585 3.298 50.162 1.00 55.45 C +ATOM 1306 NZ LYS A 524 21.190 2.831 51.429 1.00 56.85 N1+ +ATOM 1307 N ILE A 525 17.792 6.437 46.247 1.00 53.72 N +ATOM 1308 CA ILE A 525 16.405 6.252 45.789 1.00 51.71 C +ATOM 1309 C ILE A 525 15.439 5.836 46.943 1.00 55.19 C +ATOM 1310 O ILE A 525 14.347 6.381 47.012 1.00 53.71 O +ATOM 1311 CB ILE A 525 16.353 5.326 44.534 1.00 52.61 C +ATOM 1312 CG1 ILE A 525 14.947 5.290 43.886 1.00 52.25 C +ATOM 1313 CG2 ILE A 525 16.888 3.948 44.811 1.00 50.54 C +ATOM 1314 CD1 ILE A 525 14.279 6.712 43.579 1.00 48.97 C +ATOM 1315 N THR A 526 15.885 4.950 47.869 1.00 52.20 N +ATOM 1316 CA THR A 526 15.150 4.483 49.055 1.00 51.69 C +ATOM 1317 C THR A 526 14.812 5.636 49.981 1.00 58.37 C +ATOM 1318 O THR A 526 13.655 5.773 50.395 1.00 59.73 O +ATOM 1319 CB THR A 526 15.936 3.423 49.788 1.00 52.70 C +ATOM 1320 CG2 THR A 526 15.946 2.105 49.051 1.00 47.25 C +ATOM 1321 OG1 THR A 526 17.268 3.886 49.956 1.00 57.70 O +ATOM 1322 N VAL A 527 15.801 6.504 50.236 1.00 54.23 N +ATOM 1323 CA VAL A 527 15.671 7.705 51.056 1.00 54.07 C +ATOM 1324 C VAL A 527 14.691 8.692 50.398 1.00 59.17 C +ATOM 1325 O VAL A 527 13.817 9.253 51.067 1.00 59.73 O +ATOM 1326 CB VAL A 527 17.082 8.310 51.324 1.00 57.70 C +ATOM 1327 CG1 VAL A 527 17.012 9.743 51.857 1.00 56.84 C +ATOM 1328 CG2 VAL A 527 17.885 7.415 52.270 1.00 57.36 C +ATOM 1329 N LEU A 528 14.829 8.864 49.083 1.00 56.35 N +ATOM 1330 CA LEU A 528 14.010 9.731 48.238 1.00 56.35 C +ATOM 1331 C LEU A 528 12.539 9.269 48.251 1.00 58.32 C +ATOM 1332 O LEU A 528 11.647 10.100 48.426 1.00 57.46 O +ATOM 1333 CB LEU A 528 14.588 9.702 46.814 1.00 56.77 C +ATOM 1334 CG LEU A 528 14.161 10.785 45.839 1.00 61.62 C +ATOM 1335 CD1 LEU A 528 15.223 10.969 44.742 1.00 61.09 C +ATOM 1336 CD2 LEU A 528 12.809 10.447 45.203 1.00 63.50 C +ATOM 1337 N LEU A 529 12.283 7.954 48.076 1.00 53.35 N +ATOM 1338 CA LEU A 529 10.913 7.435 48.118 1.00 53.03 C +ATOM 1339 C LEU A 529 10.285 7.553 49.511 1.00 59.61 C +ATOM 1340 O LEU A 529 9.077 7.768 49.629 1.00 59.50 O +ATOM 1341 CB LEU A 529 10.823 6.002 47.579 1.00 52.63 C +ATOM 1342 CG LEU A 529 11.105 5.822 46.089 1.00 56.10 C +ATOM 1343 CD1 LEU A 529 11.029 4.379 45.695 1.00 55.04 C +ATOM 1344 CD2 LEU A 529 10.169 6.641 45.244 1.00 57.25 C +ATOM 1345 N ASP A 530 11.117 7.451 50.560 1.00 58.70 N +ATOM 1346 CA ASP A 530 10.715 7.613 51.957 1.00 59.07 C +ATOM 1347 C ASP A 530 10.211 9.033 52.200 1.00 60.99 C +ATOM 1348 O ASP A 530 9.180 9.204 52.848 1.00 60.49 O +ATOM 1349 CB ASP A 530 11.879 7.282 52.884 1.00 61.87 C +ATOM 1350 CG ASP A 530 11.528 7.379 54.343 1.00 73.91 C +ATOM 1351 OD1 ASP A 530 10.968 6.404 54.877 1.00 74.56 O +ATOM 1352 OD2 ASP A 530 11.805 8.439 54.947 1.00 81.85 O1- +ATOM 1353 N GLU A 531 10.915 10.045 51.646 1.00 57.49 N +ATOM 1354 CA GLU A 531 10.523 11.462 51.746 1.00 56.55 C +ATOM 1355 C GLU A 531 9.237 11.736 50.983 1.00 59.03 C +ATOM 1356 O GLU A 531 8.409 12.489 51.476 1.00 59.20 O +ATOM 1357 CB GLU A 531 11.655 12.409 51.334 1.00 57.79 C +ATOM 1358 CG GLU A 531 12.845 12.324 52.282 1.00 70.25 C +ATOM 1359 CD GLU A 531 14.055 13.197 52.007 1.00 97.11 C +ATOM 1360 OE1 GLU A 531 15.037 13.092 52.780 1.00 92.68 O +ATOM 1361 OE2 GLU A 531 14.024 13.991 51.038 1.00 90.26 O1- +ATOM 1362 N VAL A 532 9.027 11.068 49.833 1.00 54.67 N +ATOM 1363 CA VAL A 532 7.781 11.174 49.058 1.00 54.42 C +ATOM 1364 C VAL A 532 6.619 10.633 49.909 1.00 57.69 C +ATOM 1365 O VAL A 532 5.578 11.286 49.996 1.00 57.49 O +ATOM 1366 CB VAL A 532 7.878 10.496 47.658 1.00 58.32 C +ATOM 1367 CG1 VAL A 532 6.504 10.304 47.020 1.00 57.35 C +ATOM 1368 CG2 VAL A 532 8.809 11.285 46.725 1.00 58.44 C +ATOM 1369 N ALA A 533 6.825 9.475 50.576 1.00 54.03 N +ATOM 1370 CA ALA A 533 5.849 8.859 51.489 1.00 52.87 C +ATOM 1371 C ALA A 533 5.487 9.837 52.617 1.00 58.94 C +ATOM 1372 O ALA A 533 4.302 10.050 52.862 1.00 58.50 O +ATOM 1373 CB ALA A 533 6.401 7.571 52.060 1.00 52.88 C +ATOM 1374 N GLU A 534 6.504 10.479 53.246 1.00 57.66 N +ATOM 1375 CA GLU A 534 6.339 11.488 54.300 1.00 58.20 C +ATOM 1376 C GLU A 534 5.546 12.715 53.806 1.00 66.75 C +ATOM 1377 O GLU A 534 4.599 13.130 54.480 1.00 68.25 O +ATOM 1378 CB GLU A 534 7.697 11.908 54.876 1.00 59.37 C +ATOM 1379 CG GLU A 534 7.694 12.004 56.387 1.00 68.24 C +ATOM 1380 CD GLU A 534 8.945 12.600 56.997 1.00 85.73 C +ATOM 1381 OE1 GLU A 534 9.966 11.883 57.075 1.00 80.73 O +ATOM 1382 OE2 GLU A 534 8.885 13.763 57.456 1.00 87.94 O1- +ATOM 1383 N ASP A 535 5.888 13.252 52.607 1.00 64.96 N +ATOM 1384 CA ASP A 535 5.215 14.411 52.010 1.00 65.52 C +ATOM 1385 C ASP A 535 3.759 14.094 51.708 1.00 69.66 C +ATOM 1386 O ASP A 535 2.881 14.919 51.966 1.00 70.20 O +ATOM 1387 CB ASP A 535 5.942 14.886 50.727 1.00 68.48 C +ATOM 1388 CG ASP A 535 7.413 15.250 50.885 1.00 87.53 C +ATOM 1389 OD1 ASP A 535 7.802 15.701 51.994 1.00 89.56 O +ATOM 1390 OD2 ASP A 535 8.190 15.043 49.911 1.00 94.92 O1- +ATOM 1391 N MET A 536 3.514 12.899 51.113 1.00 65.40 N +ATOM 1392 CA MET A 536 2.214 12.318 50.733 1.00 63.84 C +ATOM 1393 C MET A 536 1.296 12.124 51.939 1.00 71.33 C +ATOM 1394 O MET A 536 0.072 12.115 51.780 1.00 70.86 O +ATOM 1395 CB MET A 536 2.455 10.962 50.081 1.00 65.24 C +ATOM 1396 CG MET A 536 1.626 10.698 48.870 1.00 67.62 C +ATOM 1397 SD MET A 536 2.407 9.369 47.943 1.00 70.29 S +ATOM 1398 CE MET A 536 1.024 8.687 47.152 1.00 66.76 C +ATOM 1399 N GLY A 537 1.896 11.966 53.122 1.00 71.24 N +ATOM 1400 CA GLY A 537 1.186 11.802 54.384 1.00 73.34 C +ATOM 1401 C GLY A 537 0.791 13.120 55.024 1.00 82.78 C +ATOM 1402 O GLY A 537 0.744 13.225 56.259 1.00 83.85 O +ATOM 1403 N LYS A 538 0.527 14.147 54.177 1.00 80.32 N +ATOM 1404 CA LYS A 538 0.126 15.508 54.553 1.00 80.23 C +ATOM 1405 C LYS A 538 -0.987 15.992 53.613 1.00 87.55 C +ATOM 1406 O LYS A 538 -1.929 16.637 54.076 1.00 87.28 O +ATOM 1407 CB LYS A 538 1.319 16.473 54.537 1.00 81.02 C +ATOM 1408 CG LYS A 538 2.437 16.148 55.531 1.00 80.90 C +ATOM 1409 CD LYS A 538 3.648 17.046 55.271 1.00 89.91 C +ATOM 1410 CE LYS A 538 4.974 16.347 55.455 1.00101.44 C +ATOM 1411 NZ LYS A 538 6.060 16.992 54.662 1.00107.19 N1+ +ATOM 1412 N CYS A 539 -0.892 15.646 52.303 1.00 86.98 N +ATOM 1413 CA CYS A 539 -1.889 15.929 51.258 1.00 88.53 C +ATOM 1414 C CYS A 539 -3.275 15.492 51.755 1.00 93.78 C +ATOM 1415 O CYS A 539 -3.420 14.371 52.239 1.00 92.78 O +ATOM 1416 CB CYS A 539 -1.516 15.218 49.959 1.00 89.55 C +ATOM 1417 SG CYS A 539 -2.812 15.228 48.684 1.00 93.96 S +ATOM 1418 N HIS A 540 -4.268 16.391 51.641 1.00 91.98 N +ATOM 1419 CA HIS A 540 -5.646 16.243 52.112 1.00 92.75 C +ATOM 1420 C HIS A 540 -6.391 15.000 51.609 1.00 98.29 C +ATOM 1421 O HIS A 540 -7.153 14.410 52.381 1.00 98.55 O +ATOM 1422 CB HIS A 540 -6.446 17.508 51.793 1.00 93.80 C +ATOM 1423 CG HIS A 540 -6.021 18.689 52.610 1.00 97.42 C +ATOM 1424 CD2 HIS A 540 -5.119 19.658 52.325 1.00 99.27 C +ATOM 1425 ND1 HIS A 540 -6.544 18.920 53.877 1.00 99.18 N +ATOM 1426 CE1 HIS A 540 -5.959 20.026 54.309 1.00 98.62 C +ATOM 1427 NE2 HIS A 540 -5.091 20.505 53.413 1.00 99.05 N +ATOM 1428 N LEU A 541 -6.171 14.596 50.346 1.00 95.22 N +ATOM 1429 CA LEU A 541 -6.832 13.419 49.763 1.00 95.38 C +ATOM 1430 C LEU A 541 -6.285 12.081 50.290 1.00 99.29 C +ATOM 1431 O LEU A 541 -7.050 11.125 50.448 1.00 98.68 O +ATOM 1432 CB LEU A 541 -6.771 13.463 48.233 1.00 95.66 C +ATOM 1433 CG LEU A 541 -7.468 14.661 47.604 1.00100.89 C +ATOM 1434 CD1 LEU A 541 -6.468 15.570 46.897 1.00101.10 C +ATOM 1435 CD2 LEU A 541 -8.631 14.228 46.720 1.00103.29 C +ATOM 1436 N THR A 542 -4.963 12.024 50.550 1.00 95.57 N +ATOM 1437 CA THR A 542 -4.243 10.845 51.049 1.00 94.98 C +ATOM 1438 C THR A 542 -3.811 11.007 52.513 1.00 98.42 C +ATOM 1439 O THR A 542 -2.920 10.286 52.972 1.00 97.89 O +ATOM 1440 CB THR A 542 -3.037 10.534 50.143 1.00100.41 C +ATOM 1441 CG2 THR A 542 -3.438 9.831 48.856 1.00 98.65 C +ATOM 1442 OG1 THR A 542 -2.305 11.743 49.882 1.00 95.84 O +ATOM 1443 N LYS A 543 -4.448 11.948 53.243 1.00 94.97 N +ATOM 1444 CA LYS A 543 -4.154 12.233 54.653 1.00 94.34 C +ATOM 1445 C LYS A 543 -4.508 11.031 55.530 1.00 95.87 C +ATOM 1446 O LYS A 543 -5.641 10.540 55.478 1.00 94.86 O +ATOM 1447 CB LYS A 543 -4.888 13.511 55.126 1.00 96.62 C +ATOM 1448 CG LYS A 543 -3.961 14.559 55.751 1.00105.43 C +ATOM 1449 CD LYS A 543 -4.714 15.591 56.579 1.00113.32 C +ATOM 1450 CE LYS A 543 -4.885 15.148 58.016 1.00127.30 C +ATOM 1451 NZ LYS A 543 -5.737 16.085 58.795 1.00137.57 N1+ +ATOM 1452 N GLY A 544 -3.512 10.546 56.271 1.00 91.39 N +ATOM 1453 CA GLY A 544 -3.636 9.408 57.179 1.00 91.12 C +ATOM 1454 C GLY A 544 -4.049 8.097 56.536 1.00 94.44 C +ATOM 1455 O GLY A 544 -4.668 7.256 57.196 1.00 93.96 O +ATOM 1456 N LYS A 545 -3.719 7.920 55.236 1.00 90.42 N +ATOM 1457 CA LYS A 545 -4.026 6.703 54.470 1.00 89.90 C +ATOM 1458 C LYS A 545 -2.721 5.953 54.116 1.00 92.55 C +ATOM 1459 O LYS A 545 -1.673 6.588 53.951 1.00 92.48 O +ATOM 1460 CB LYS A 545 -4.814 7.019 53.171 1.00 92.25 C +ATOM 1461 CG LYS A 545 -5.840 8.156 53.239 1.00104.63 C +ATOM 1462 CD LYS A 545 -7.186 7.741 53.806 1.00112.67 C +ATOM 1463 CE LYS A 545 -8.158 8.894 53.790 1.00120.63 C +ATOM 1464 NZ LYS A 545 -9.536 8.453 54.126 1.00126.62 N1+ +ATOM 1465 N GLN A 546 -2.780 4.607 54.018 1.00 87.59 N +ATOM 1466 CA GLN A 546 -1.628 3.789 53.606 1.00 86.31 C +ATOM 1467 C GLN A 546 -1.682 3.781 52.050 1.00 82.93 C +ATOM 1468 O GLN A 546 -2.278 2.882 51.437 1.00 83.83 O +ATOM 1469 CB GLN A 546 -1.674 2.368 54.242 1.00 88.28 C +ATOM 1470 CG GLN A 546 -0.774 2.214 55.483 1.00115.03 C +ATOM 1471 CD GLN A 546 -1.170 1.094 56.439 1.00139.79 C +ATOM 1472 NE2 GLN A 546 -0.231 0.200 56.737 1.00129.31 N +ATOM 1473 OE1 GLN A 546 -2.284 1.058 56.986 1.00136.51 O +ATOM 1474 N ALA A 547 -1.162 4.860 51.433 1.00 70.86 N +ATOM 1475 CA ALA A 547 -1.247 5.026 49.993 1.00 67.77 C +ATOM 1476 C ALA A 547 0.096 4.760 49.240 1.00 65.96 C +ATOM 1477 O ALA A 547 0.106 4.784 47.995 1.00 65.74 O +ATOM 1478 CB ALA A 547 -1.832 6.398 49.656 1.00 68.24 C +ATOM 1479 N LEU A 548 1.201 4.463 49.989 1.00 54.91 N +ATOM 1480 CA LEU A 548 2.503 4.110 49.419 1.00 51.34 C +ATOM 1481 C LEU A 548 3.285 3.093 50.265 1.00 54.95 C +ATOM 1482 O LEU A 548 3.677 3.409 51.376 1.00 57.41 O +ATOM 1483 CB LEU A 548 3.351 5.360 49.116 1.00 50.08 C +ATOM 1484 CG LEU A 548 4.776 5.187 48.541 1.00 52.59 C +ATOM 1485 CD1 LEU A 548 4.778 4.457 47.170 1.00 51.52 C +ATOM 1486 CD2 LEU A 548 5.464 6.527 48.412 1.00 52.78 C +ATOM 1487 N GLU A 549 3.537 1.891 49.723 1.00 49.92 N +ATOM 1488 CA GLU A 549 4.364 0.874 50.352 1.00 49.17 C +ATOM 1489 C GLU A 549 5.682 0.774 49.557 1.00 52.25 C +ATOM 1490 O GLU A 549 5.660 0.621 48.337 1.00 50.69 O +ATOM 1491 CB GLU A 549 3.672 -0.502 50.382 1.00 50.55 C +ATOM 1492 CG GLU A 549 4.451 -1.538 51.187 1.00 65.32 C +ATOM 1493 CD GLU A 549 4.032 -2.992 51.085 1.00 94.84 C +ATOM 1494 OE1 GLU A 549 4.464 -3.801 51.939 1.00 90.72 O +ATOM 1495 OE2 GLU A 549 3.316 -3.332 50.118 1.00 96.04 O1- +ATOM 1496 N ILE A 550 6.815 0.846 50.254 1.00 48.80 N +ATOM 1497 CA ILE A 550 8.143 0.714 49.655 1.00 48.16 C +ATOM 1498 C ILE A 550 8.769 -0.568 50.147 1.00 51.18 C +ATOM 1499 O ILE A 550 8.817 -0.787 51.352 1.00 50.46 O +ATOM 1500 CB ILE A 550 9.064 1.938 49.964 1.00 50.84 C +ATOM 1501 CG1 ILE A 550 8.424 3.278 49.565 1.00 50.35 C +ATOM 1502 CG2 ILE A 550 10.452 1.752 49.327 1.00 51.69 C +ATOM 1503 CD1 ILE A 550 8.757 4.400 50.509 1.00 57.37 C +ATOM 1504 N ARG A 551 9.279 -1.393 49.228 1.00 49.51 N +ATOM 1505 CA ARG A 551 10.003 -2.636 49.526 1.00 49.42 C +ATOM 1506 C ARG A 551 11.371 -2.503 48.909 1.00 57.76 C +ATOM 1507 O ARG A 551 11.493 -2.138 47.746 1.00 59.69 O +ATOM 1508 CB ARG A 551 9.296 -3.870 48.988 1.00 44.97 C +ATOM 1509 CG ARG A 551 7.897 -3.977 49.485 1.00 47.79 C +ATOM 1510 CD ARG A 551 7.263 -5.271 49.098 1.00 47.14 C +ATOM 1511 NE ARG A 551 5.831 -5.191 49.362 1.00 58.95 N +ATOM 1512 CZ ARG A 551 4.990 -6.207 49.248 1.00 76.63 C +ATOM 1513 NH1 ARG A 551 3.701 -6.037 49.497 1.00 75.59 N1+ +ATOM 1514 NH2 ARG A 551 5.426 -7.397 48.859 1.00 63.95 N +ATOM 1515 N SER A 552 12.405 -2.741 49.686 1.00 56.18 N +ATOM 1516 CA SER A 552 13.753 -2.557 49.190 1.00 56.47 C +ATOM 1517 C SER A 552 14.707 -3.628 49.653 1.00 61.41 C +ATOM 1518 O SER A 552 14.646 -4.079 50.796 1.00 59.41 O +ATOM 1519 CB SER A 552 14.275 -1.186 49.606 1.00 59.84 C +ATOM 1520 OG SER A 552 15.588 -0.995 49.109 1.00 72.82 O +ATOM 1521 N SER A 553 15.624 -3.988 48.760 1.00 61.16 N +ATOM 1522 CA SER A 553 16.722 -4.924 49.002 1.00 62.39 C +ATOM 1523 C SER A 553 18.048 -4.179 48.665 1.00 69.33 C +ATOM 1524 O SER A 553 19.109 -4.796 48.594 1.00 72.98 O +ATOM 1525 CB SER A 553 16.557 -6.159 48.121 1.00 66.47 C +ATOM 1526 OG SER A 553 16.828 -5.881 46.755 1.00 73.61 O +ATOM 1527 N LEU A 554 17.968 -2.853 48.458 1.00 63.40 N +ATOM 1528 CA LEU A 554 19.096 -1.991 48.125 1.00 63.10 C +ATOM 1529 C LEU A 554 20.093 -1.926 49.306 1.00 70.11 C +ATOM 1530 O LEU A 554 19.754 -1.436 50.387 1.00 70.26 O +ATOM 1531 CB LEU A 554 18.588 -0.579 47.714 1.00 62.46 C +ATOM 1532 CG LEU A 554 19.639 0.436 47.294 1.00 66.58 C +ATOM 1533 CD1 LEU A 554 20.436 -0.060 46.092 1.00 67.77 C +ATOM 1534 CD2 LEU A 554 19.042 1.786 47.024 1.00 65.86 C +ATOM 1535 N SER A 555 21.309 -2.456 49.092 1.00 67.38 N +ATOM 1536 CA SER A 555 22.385 -2.523 50.098 1.00 67.13 C +ATOM 1537 C SER A 555 23.558 -1.562 49.820 1.00 71.68 C +ATOM 1538 O SER A 555 24.582 -1.652 50.497 1.00 72.83 O +ATOM 1539 CB SER A 555 22.912 -3.953 50.194 1.00 71.38 C +ATOM 1540 OG SER A 555 22.939 -4.567 48.911 1.00 86.60 O +ATOM 1541 N GLU A 556 23.422 -0.663 48.822 1.00 66.98 N +ATOM 1542 CA GLU A 556 24.457 0.296 48.404 1.00 65.59 C +ATOM 1543 C GLU A 556 23.831 1.645 48.181 1.00 65.70 C +ATOM 1544 O GLU A 556 22.623 1.712 47.997 1.00 63.42 O +ATOM 1545 CB GLU A 556 25.099 -0.154 47.081 1.00 67.34 C +ATOM 1546 CG GLU A 556 25.748 -1.527 47.101 1.00 77.80 C +ATOM 1547 CD GLU A 556 25.932 -2.144 45.729 1.00 90.76 C +ATOM 1548 OE1 GLU A 556 26.664 -3.155 45.631 1.00 84.11 O +ATOM 1549 OE2 GLU A 556 25.325 -1.640 44.757 1.00 81.78 O1- +ATOM 1550 N LYS A 557 24.645 2.715 48.150 1.00 62.47 N +ATOM 1551 CA LYS A 557 24.175 4.087 47.941 1.00 62.81 C +ATOM 1552 C LYS A 557 23.871 4.442 46.436 1.00 68.19 C +ATOM 1553 O LYS A 557 24.509 5.340 45.856 1.00 70.56 O +ATOM 1554 CB LYS A 557 25.167 5.078 48.574 1.00 65.18 C +ATOM 1555 CG LYS A 557 24.491 6.304 49.161 1.00 83.70 C +ATOM 1556 CD LYS A 557 24.887 7.567 48.437 1.00 98.63 C +ATOM 1557 CE LYS A 557 23.687 8.312 47.914 1.00112.27 C +ATOM 1558 NZ LYS A 557 24.071 9.674 47.485 1.00119.36 N1+ +ATOM 1559 N ARG A 558 22.858 3.776 45.834 1.00 61.02 N +ATOM 1560 CA ARG A 558 22.450 4.000 44.429 1.00 58.64 C +ATOM 1561 C ARG A 558 21.410 5.081 44.309 1.00 58.92 C +ATOM 1562 O ARG A 558 20.485 5.140 45.122 1.00 60.27 O +ATOM 1563 CB ARG A 558 21.887 2.720 43.791 1.00 58.60 C +ATOM 1564 CG ARG A 558 22.793 1.514 43.842 1.00 60.49 C +ATOM 1565 CD ARG A 558 23.907 1.690 42.870 1.00 56.12 C +ATOM 1566 NE ARG A 558 24.777 0.526 42.823 1.00 56.94 N +ATOM 1567 CZ ARG A 558 25.818 0.429 42.014 1.00 70.25 C +ATOM 1568 NH1 ARG A 558 26.109 1.419 41.173 1.00 61.25 N1+ +ATOM 1569 NH2 ARG A 558 26.571 -0.658 42.025 1.00 58.87 N +ATOM 1570 N ALA A 559 21.521 5.902 43.267 1.00 50.94 N +ATOM 1571 CA ALA A 559 20.588 6.987 42.984 1.00 49.20 C +ATOM 1572 C ALA A 559 20.285 7.017 41.477 1.00 53.46 C +ATOM 1573 O ALA A 559 21.079 6.508 40.672 1.00 52.82 O +ATOM 1574 CB ALA A 559 21.183 8.310 43.429 1.00 49.06 C +ATOM 1575 N LEU A 560 19.154 7.611 41.090 1.00 49.13 N +ATOM 1576 CA LEU A 560 18.793 7.712 39.674 1.00 49.13 C +ATOM 1577 C LEU A 560 19.704 8.728 38.971 1.00 55.35 C +ATOM 1578 O LEU A 560 19.843 8.676 37.751 1.00 54.87 O +ATOM 1579 CB LEU A 560 17.317 8.128 39.488 1.00 48.78 C +ATOM 1580 CG LEU A 560 16.219 7.213 40.058 1.00 51.33 C +ATOM 1581 CD1 LEU A 560 14.862 7.903 39.976 1.00 51.11 C +ATOM 1582 CD2 LEU A 560 16.157 5.890 39.345 1.00 48.44 C +ATOM 1583 N THR A 561 20.321 9.639 39.758 1.00 53.67 N +ATOM 1584 CA THR A 561 21.244 10.686 39.307 1.00 54.12 C +ATOM 1585 C THR A 561 22.670 10.172 39.056 1.00 58.94 C +ATOM 1586 O THR A 561 23.470 10.921 38.505 1.00 61.09 O +ATOM 1587 CB THR A 561 21.293 11.840 40.317 1.00 56.59 C +ATOM 1588 CG2 THR A 561 20.031 12.690 40.317 1.00 52.48 C +ATOM 1589 OG1 THR A 561 21.548 11.300 41.607 1.00 59.05 O +ATOM 1590 N ASP A 562 22.993 8.923 39.453 1.00 53.85 N +ATOM 1591 CA ASP A 562 24.324 8.336 39.291 1.00 53.61 C +ATOM 1592 C ASP A 562 24.793 8.414 37.829 1.00 62.88 C +ATOM 1593 O ASP A 562 23.968 8.228 36.944 1.00 62.69 O +ATOM 1594 CB ASP A 562 24.349 6.885 39.786 1.00 54.27 C +ATOM 1595 CG ASP A 562 24.216 6.713 41.291 1.00 54.33 C +ATOM 1596 OD1 ASP A 562 24.287 7.746 42.029 1.00 55.14 O +ATOM 1597 OD2 ASP A 562 24.118 5.552 41.745 1.00 49.21 O1- +ATOM 1598 N PRO A 563 26.071 8.752 37.524 1.00 62.25 N +ATOM 1599 CA PRO A 563 26.465 8.861 36.108 1.00 61.82 C +ATOM 1600 C PRO A 563 26.611 7.519 35.413 1.00 64.15 C +ATOM 1601 O PRO A 563 26.887 6.495 36.049 1.00 63.00 O +ATOM 1602 CB PRO A 563 27.806 9.615 36.153 1.00 63.49 C +ATOM 1603 CG PRO A 563 28.083 9.906 37.607 1.00 68.11 C +ATOM 1604 CD PRO A 563 27.219 9.009 38.421 1.00 64.11 C +ATOM 1605 N ILE A 564 26.418 7.533 34.100 1.00 62.08 N +ATOM 1606 CA ILE A 564 26.607 6.344 33.269 1.00 63.06 C +ATOM 1607 C ILE A 564 28.122 6.209 33.021 1.00 71.76 C +ATOM 1608 O ILE A 564 28.767 7.200 32.654 1.00 71.67 O +ATOM 1609 CB ILE A 564 25.788 6.433 31.941 1.00 64.84 C +ATOM 1610 CG1 ILE A 564 24.264 6.528 32.235 1.00 63.86 C +ATOM 1611 CG2 ILE A 564 26.111 5.246 31.012 1.00 65.70 C +ATOM 1612 CD1 ILE A 564 23.356 6.785 31.044 1.00 63.90 C +ATOM 1613 N GLN A 565 28.678 4.998 33.257 1.00 71.88 N +ATOM 1614 CA GLN A 565 30.084 4.600 33.050 1.00 73.85 C +ATOM 1615 C GLN A 565 30.554 5.047 31.677 1.00 84.55 C +ATOM 1616 O GLN A 565 29.791 4.887 30.725 1.00 84.60 O +ATOM 1617 CB GLN A 565 30.199 3.066 33.097 1.00 75.25 C +ATOM 1618 CG GLN A 565 30.815 2.516 34.377 1.00102.01 C +ATOM 1619 CD GLN A 565 30.395 1.086 34.646 1.00134.08 C +ATOM 1620 NE2 GLN A 565 29.948 0.831 35.870 1.00127.26 N +ATOM 1621 OE1 GLN A 565 30.472 0.199 33.777 1.00132.75 O +ATOM 1622 N GLY A 566 31.774 5.609 31.591 1.00 85.92 N +ATOM 1623 CA GLY A 566 32.408 6.090 30.356 1.00 87.36 C +ATOM 1624 C GLY A 566 32.046 5.257 29.141 1.00 95.94 C +ATOM 1625 O GLY A 566 32.668 4.221 28.882 1.00 95.62 O +ATOM 1626 N THR A 567 30.976 5.702 28.437 1.00 95.95 N +ATOM 1627 CA THR A 567 30.260 5.089 27.308 1.00 97.23 C +ATOM 1628 C THR A 567 31.153 4.159 26.423 1.00102.15 C +ATOM 1629 O THR A 567 31.909 4.620 25.551 1.00101.91 O +ATOM 1630 CB THR A 567 29.493 6.169 26.490 1.00111.89 C +ATOM 1631 CG2 THR A 567 28.231 6.672 27.212 1.00110.06 C +ATOM 1632 OG1 THR A 567 30.346 7.284 26.208 1.00116.58 O +ATOM 1633 N GLU A 568 31.062 2.833 26.703 1.00 98.19 N +ATOM 1634 CA GLU A 568 31.784 1.782 25.974 1.00 97.64 C +ATOM 1635 C GLU A 568 31.042 1.432 24.665 1.00 99.49 C +ATOM 1636 O GLU A 568 29.900 1.873 24.461 1.00100.01 O +ATOM 1637 CB GLU A 568 32.015 0.543 26.856 1.00 99.18 C +ATOM 1638 CG GLU A 568 33.057 0.762 27.942 1.00112.60 C +ATOM 1639 CD GLU A 568 32.565 0.509 29.355 1.00136.97 C +ATOM 1640 OE1 GLU A 568 32.738 -0.628 29.851 1.00135.35 O +ATOM 1641 OE2 GLU A 568 32.015 1.451 29.971 1.00126.85 O1- +ATOM 1642 N TYR A 569 31.696 0.666 23.775 1.00 92.39 N +ATOM 1643 CA TYR A 569 31.135 0.337 22.465 1.00 90.68 C +ATOM 1644 C TYR A 569 30.872 -1.167 22.282 1.00 86.32 C +ATOM 1645 O TYR A 569 30.914 -1.676 21.154 1.00 86.48 O +ATOM 1646 CB TYR A 569 32.039 0.920 21.346 1.00 93.90 C +ATOM 1647 CG TYR A 569 32.303 2.412 21.479 1.00 98.22 C +ATOM 1648 CD1 TYR A 569 31.479 3.347 20.854 1.00100.84 C +ATOM 1649 CD2 TYR A 569 33.363 2.888 22.252 1.00 99.34 C +ATOM 1650 CE1 TYR A 569 31.701 4.718 20.994 1.00102.71 C +ATOM 1651 CE2 TYR A 569 33.591 4.255 22.405 1.00100.75 C +ATOM 1652 CZ TYR A 569 32.762 5.168 21.767 1.00110.78 C +ATOM 1653 OH TYR A 569 32.986 6.519 21.910 1.00113.24 O +ATOM 1654 N SER A 570 30.521 -1.861 23.382 1.00 75.15 N +ATOM 1655 CA SER A 570 30.245 -3.299 23.383 1.00 71.21 C +ATOM 1656 C SER A 570 28.980 -3.674 22.579 1.00 69.44 C +ATOM 1657 O SER A 570 28.126 -2.809 22.338 1.00 68.15 O +ATOM 1658 CB SER A 570 30.154 -3.814 24.814 1.00 71.01 C +ATOM 1659 OG SER A 570 28.953 -3.407 25.444 1.00 74.78 O +ATOM 1660 N ALA A 571 28.864 -4.958 22.167 1.00 62.25 N +ATOM 1661 CA ALA A 571 27.699 -5.444 21.432 1.00 60.75 C +ATOM 1662 C ALA A 571 26.449 -5.389 22.316 1.00 63.31 C +ATOM 1663 O ALA A 571 25.356 -5.129 21.815 1.00 62.56 O +ATOM 1664 CB ALA A 571 27.934 -6.855 20.927 1.00 61.13 C +ATOM 1665 N GLU A 572 26.632 -5.586 23.628 1.00 59.67 N +ATOM 1666 CA GLU A 572 25.573 -5.514 24.641 1.00 59.88 C +ATOM 1667 C GLU A 572 24.958 -4.104 24.683 1.00 62.60 C +ATOM 1668 O GLU A 572 23.732 -3.953 24.671 1.00 63.33 O +ATOM 1669 CB GLU A 572 26.149 -5.849 26.024 1.00 61.21 C +ATOM 1670 CG GLU A 572 25.968 -7.295 26.424 1.00 72.82 C +ATOM 1671 CD GLU A 572 26.439 -7.622 27.831 1.00 98.40 C +ATOM 1672 OE1 GLU A 572 26.365 -6.734 28.717 1.00 89.27 O +ATOM 1673 OE2 GLU A 572 26.851 -8.786 28.051 1.00 86.52 O1- +ATOM 1674 N SER A 573 25.829 -3.087 24.711 1.00 56.71 N +ATOM 1675 CA SER A 573 25.499 -1.659 24.753 1.00 55.52 C +ATOM 1676 C SER A 573 24.761 -1.237 23.473 1.00 57.35 C +ATOM 1677 O SER A 573 23.779 -0.491 23.528 1.00 56.62 O +ATOM 1678 CB SER A 573 26.781 -0.849 24.969 1.00 58.41 C +ATOM 1679 OG SER A 573 26.827 0.390 24.280 1.00 75.16 O +ATOM 1680 N LEU A 574 25.246 -1.751 22.334 1.00 52.22 N +ATOM 1681 CA LEU A 574 24.738 -1.488 21.001 1.00 52.11 C +ATOM 1682 C LEU A 574 23.364 -2.093 20.831 1.00 52.80 C +ATOM 1683 O LEU A 574 22.498 -1.457 20.231 1.00 51.72 O +ATOM 1684 CB LEU A 574 25.738 -2.037 19.945 1.00 52.74 C +ATOM 1685 CG LEU A 574 26.813 -1.082 19.353 1.00 57.16 C +ATOM 1686 CD1 LEU A 574 27.358 -0.109 20.378 1.00 58.31 C +ATOM 1687 CD2 LEU A 574 27.985 -1.883 18.800 1.00 56.35 C +ATOM 1688 N VAL A 575 23.148 -3.301 21.379 1.00 48.17 N +ATOM 1689 CA VAL A 575 21.829 -3.960 21.388 1.00 48.65 C +ATOM 1690 C VAL A 575 20.761 -3.029 22.052 1.00 53.15 C +ATOM 1691 O VAL A 575 19.728 -2.752 21.436 1.00 54.26 O +ATOM 1692 CB VAL A 575 21.863 -5.350 22.089 1.00 52.11 C +ATOM 1693 CG1 VAL A 575 20.446 -5.893 22.299 1.00 51.41 C +ATOM 1694 CG2 VAL A 575 22.684 -6.351 21.291 1.00 51.28 C +ATOM 1695 N ARG A 576 21.057 -2.519 23.271 1.00 48.57 N +ATOM 1696 CA ARG A 576 20.168 -1.654 24.043 1.00 48.94 C +ATOM 1697 C ARG A 576 19.848 -0.366 23.325 1.00 57.07 C +ATOM 1698 O ARG A 576 18.669 0.004 23.224 1.00 58.62 O +ATOM 1699 CB ARG A 576 20.702 -1.380 25.481 1.00 46.54 C +ATOM 1700 CG ARG A 576 20.828 -2.630 26.345 1.00 50.70 C +ATOM 1701 CD ARG A 576 21.254 -2.361 27.788 1.00 47.21 C +ATOM 1702 NE ARG A 576 22.473 -1.554 27.894 1.00 52.44 N +ATOM 1703 CZ ARG A 576 23.692 -2.031 28.135 1.00 57.68 C +ATOM 1704 NH1 ARG A 576 24.722 -1.208 28.230 1.00 51.23 N1+ +ATOM 1705 NH2 ARG A 576 23.894 -3.333 28.251 1.00 44.10 N +ATOM 1706 N ASN A 577 20.889 0.310 22.815 1.00 53.69 N +ATOM 1707 CA ASN A 577 20.746 1.563 22.082 1.00 53.07 C +ATOM 1708 C ASN A 577 20.016 1.390 20.761 1.00 56.28 C +ATOM 1709 O ASN A 577 19.201 2.239 20.421 1.00 57.68 O +ATOM 1710 CB ASN A 577 22.096 2.261 21.892 1.00 53.55 C +ATOM 1711 CG ASN A 577 22.571 2.948 23.158 1.00 81.99 C +ATOM 1712 ND2 ASN A 577 22.324 4.256 23.261 1.00 70.00 N +ATOM 1713 OD1 ASN A 577 23.102 2.314 24.085 1.00 78.19 O +ATOM 1714 N LEU A 578 20.271 0.289 20.039 1.00 51.72 N +ATOM 1715 CA LEU A 578 19.610 0.022 18.764 1.00 51.34 C +ATOM 1716 C LEU A 578 18.120 -0.190 18.963 1.00 57.00 C +ATOM 1717 O LEU A 578 17.312 0.440 18.270 1.00 56.50 O +ATOM 1718 CB LEU A 578 20.220 -1.200 18.033 1.00 50.83 C +ATOM 1719 CG LEU A 578 19.393 -1.742 16.849 1.00 55.04 C +ATOM 1720 CD1 LEU A 578 19.318 -0.737 15.702 1.00 54.38 C +ATOM 1721 CD2 LEU A 578 19.923 -3.043 16.376 1.00 59.61 C +ATOM 1722 N GLN A 579 17.766 -1.100 19.886 1.00 54.42 N +ATOM 1723 CA GLN A 579 16.381 -1.436 20.169 1.00 55.31 C +ATOM 1724 C GLN A 579 15.550 -0.212 20.558 1.00 57.50 C +ATOM 1725 O GLN A 579 14.435 -0.029 20.064 1.00 54.61 O +ATOM 1726 CB GLN A 579 16.307 -2.571 21.204 1.00 57.52 C +ATOM 1727 CG GLN A 579 16.579 -3.967 20.590 1.00 67.59 C +ATOM 1728 CD GLN A 579 15.585 -4.336 19.492 1.00 96.48 C +ATOM 1729 NE2 GLN A 579 14.429 -4.830 19.878 1.00 97.72 N +ATOM 1730 OE1 GLN A 579 15.823 -4.153 18.294 1.00 95.24 O +ATOM 1731 N TRP A 580 16.144 0.691 21.326 1.00 56.19 N +ATOM 1732 CA TRP A 580 15.445 1.903 21.700 1.00 56.90 C +ATOM 1733 C TRP A 580 15.363 2.900 20.533 1.00 60.90 C +ATOM 1734 O TRP A 580 14.323 3.531 20.360 1.00 60.96 O +ATOM 1735 CB TRP A 580 16.062 2.491 22.971 1.00 56.82 C +ATOM 1736 CG TRP A 580 15.573 3.858 23.288 1.00 59.26 C +ATOM 1737 CD1 TRP A 580 14.415 4.195 23.924 1.00 62.05 C +ATOM 1738 CD2 TRP A 580 16.187 5.078 22.888 1.00 60.18 C +ATOM 1739 CE2 TRP A 580 15.351 6.128 23.326 1.00 64.07 C +ATOM 1740 CE3 TRP A 580 17.381 5.390 22.204 1.00 62.45 C +ATOM 1741 NE1 TRP A 580 14.272 5.555 23.950 1.00 61.63 N +ATOM 1742 CZ2 TRP A 580 15.672 7.479 23.110 1.00 64.38 C +ATOM 1743 CZ3 TRP A 580 17.695 6.723 21.981 1.00 64.69 C +ATOM 1744 CH2 TRP A 580 16.846 7.752 22.429 1.00 65.57 C +ATOM 1745 N ALA A 581 16.447 3.007 19.716 1.00 57.35 N +ATOM 1746 CA ALA A 581 16.520 3.908 18.550 1.00 56.20 C +ATOM 1747 C ALA A 581 15.479 3.522 17.490 1.00 58.65 C +ATOM 1748 O ALA A 581 14.735 4.371 17.018 1.00 58.53 O +ATOM 1749 CB ALA A 581 17.923 3.904 17.948 1.00 56.30 C +ATOM 1750 N LYS A 582 15.411 2.231 17.185 1.00 54.79 N +ATOM 1751 CA LYS A 582 14.519 1.539 16.259 1.00 54.88 C +ATOM 1752 C LYS A 582 13.038 1.848 16.529 1.00 59.51 C +ATOM 1753 O LYS A 582 12.232 1.845 15.596 1.00 61.90 O +ATOM 1754 CB LYS A 582 14.769 0.036 16.434 1.00 57.86 C +ATOM 1755 CG LYS A 582 14.302 -0.860 15.306 1.00 79.73 C +ATOM 1756 CD LYS A 582 14.614 -2.318 15.650 1.00 89.31 C +ATOM 1757 CE LYS A 582 14.143 -3.264 14.569 1.00101.32 C +ATOM 1758 NZ LYS A 582 14.421 -4.680 14.936 1.00111.81 N1+ +ATOM 1759 N ALA A 583 12.677 2.075 17.799 1.00 53.23 N +ATOM 1760 CA ALA A 583 11.301 2.348 18.191 1.00 50.79 C +ATOM 1761 C ALA A 583 10.973 3.844 18.281 1.00 51.60 C +ATOM 1762 O ALA A 583 9.849 4.180 18.630 1.00 48.94 O +ATOM 1763 CB ALA A 583 11.018 1.671 19.520 1.00 51.31 C +ATOM 1764 N HIS A 584 11.929 4.745 18.014 1.00 49.08 N +ATOM 1765 CA HIS A 584 11.665 6.181 18.167 1.00 48.99 C +ATOM 1766 C HIS A 584 11.953 6.970 16.903 1.00 54.74 C +ATOM 1767 O HIS A 584 12.278 8.154 16.933 1.00 57.14 O +ATOM 1768 CB HIS A 584 12.386 6.733 19.399 1.00 49.53 C +ATOM 1769 CG HIS A 584 11.771 6.194 20.645 1.00 53.32 C +ATOM 1770 CD2 HIS A 584 10.657 6.602 21.301 1.00 54.98 C +ATOM 1771 ND1 HIS A 584 12.221 5.014 21.216 1.00 55.13 N +ATOM 1772 CE1 HIS A 584 11.418 4.787 22.242 1.00 54.58 C +ATOM 1773 NE2 HIS A 584 10.464 5.723 22.334 1.00 54.82 N +ATOM 1774 N GLU A 585 11.740 6.314 15.789 1.00 50.82 N +ATOM 1775 CA GLU A 585 11.899 6.878 14.463 1.00 50.35 C +ATOM 1776 C GLU A 585 10.640 7.569 13.955 1.00 52.70 C +ATOM 1777 O GLU A 585 9.596 6.934 13.799 1.00 50.15 O +ATOM 1778 CB GLU A 585 12.395 5.800 13.501 1.00 51.45 C +ATOM 1779 CG GLU A 585 13.868 5.994 13.223 1.00 63.52 C +ATOM 1780 CD GLU A 585 14.689 4.829 12.691 1.00 84.89 C +ATOM 1781 OE1 GLU A 585 14.106 3.768 12.367 1.00 80.63 O +ATOM 1782 OE2 GLU A 585 15.929 4.988 12.594 1.00 75.43 O1- +ATOM 1783 N LEU A 586 10.730 8.884 13.748 1.00 51.12 N +ATOM 1784 CA LEU A 586 9.615 9.668 13.222 1.00 51.74 C +ATOM 1785 C LEU A 586 9.821 9.879 11.729 1.00 58.36 C +ATOM 1786 O LEU A 586 10.976 10.048 11.296 1.00 58.62 O +ATOM 1787 CB LEU A 586 9.549 11.054 13.879 1.00 51.55 C +ATOM 1788 CG LEU A 586 8.769 11.221 15.149 1.00 55.98 C +ATOM 1789 CD1 LEU A 586 9.006 12.617 15.717 1.00 56.62 C +ATOM 1790 CD2 LEU A 586 7.291 11.007 14.918 1.00 57.74 C +ATOM 1791 N PRO A 587 8.731 9.944 10.922 1.00 55.39 N +ATOM 1792 CA PRO A 587 8.914 10.307 9.502 1.00 55.43 C +ATOM 1793 C PRO A 587 9.399 11.761 9.412 1.00 61.73 C +ATOM 1794 O PRO A 587 9.058 12.596 10.259 1.00 59.94 O +ATOM 1795 CB PRO A 587 7.503 10.182 8.912 1.00 56.79 C +ATOM 1796 CG PRO A 587 6.677 9.443 9.953 1.00 60.59 C +ATOM 1797 CD PRO A 587 7.301 9.787 11.262 1.00 56.25 C +ATOM 1798 N GLU A 588 10.225 12.056 8.415 1.00 62.70 N +ATOM 1799 CA GLU A 588 10.715 13.426 8.221 1.00 63.75 C +ATOM 1800 C GLU A 588 9.618 14.301 7.646 1.00 65.37 C +ATOM 1801 O GLU A 588 8.706 13.794 6.989 1.00 63.08 O +ATOM 1802 CB GLU A 588 11.976 13.465 7.324 1.00 65.82 C +ATOM 1803 CG GLU A 588 13.253 13.033 8.037 1.00 83.56 C +ATOM 1804 CD GLU A 588 14.339 14.081 8.244 1.00116.37 C +ATOM 1805 OE1 GLU A 588 15.377 14.007 7.545 1.00122.30 O +ATOM 1806 OE2 GLU A 588 14.159 14.966 9.113 1.00110.06 O1- +ATOM 1807 N SER A 589 9.686 15.606 7.941 1.00 63.28 N +ATOM 1808 CA SER A 589 8.770 16.643 7.449 1.00 63.59 C +ATOM 1809 C SER A 589 8.689 16.602 5.911 1.00 69.16 C +ATOM 1810 O SER A 589 9.719 16.475 5.247 1.00 67.58 O +ATOM 1811 CB SER A 589 9.242 18.019 7.918 1.00 66.00 C +ATOM 1812 OG SER A 589 8.300 19.034 7.614 1.00 72.63 O +ATOM 1813 N MET A 590 7.466 16.628 5.354 1.00 69.70 N +ATOM 1814 CA MET A 590 7.252 16.549 3.896 1.00 70.68 C +ATOM 1815 C MET A 590 6.639 17.799 3.300 1.00 76.13 C +ATOM 1816 O MET A 590 5.689 18.356 3.853 1.00 74.08 O +ATOM 1817 CB MET A 590 6.297 15.408 3.539 1.00 73.29 C +ATOM 1818 CG MET A 590 6.838 14.040 3.770 1.00 77.95 C +ATOM 1819 SD MET A 590 5.521 12.832 3.461 1.00 82.64 S +ATOM 1820 CE MET A 590 5.815 12.475 1.753 1.00 79.51 C +ATOM 1821 N CYS A 591 7.109 18.166 2.106 1.00 76.48 N +ATOM 1822 CA CYS A 591 6.494 19.233 1.325 1.00 77.88 C +ATOM 1823 C CYS A 591 5.805 18.584 0.123 1.00 81.72 C +ATOM 1824 O CYS A 591 6.478 18.002 -0.734 1.00 80.49 O +ATOM 1825 CB CYS A 591 7.498 20.303 0.900 1.00 79.08 C +ATOM 1826 SG CYS A 591 6.736 21.746 0.097 1.00 83.31 S +ATOM 1827 N LEU A 592 4.464 18.615 0.112 1.00 79.97 N +ATOM 1828 CA LEU A 592 3.658 18.039 -0.962 1.00 81.57 C +ATOM 1829 C LEU A 592 3.238 19.128 -1.928 1.00 88.41 C +ATOM 1830 O LEU A 592 2.546 20.078 -1.542 1.00 86.57 O +ATOM 1831 CB LEU A 592 2.409 17.327 -0.427 1.00 82.05 C +ATOM 1832 CG LEU A 592 2.584 16.290 0.674 1.00 87.49 C +ATOM 1833 CD1 LEU A 592 1.258 15.781 1.095 1.00 87.89 C +ATOM 1834 CD2 LEU A 592 3.424 15.108 0.215 1.00 91.41 C +ATOM 1835 N LYS A 593 3.689 18.996 -3.176 1.00 88.94 N +ATOM 1836 CA LYS A 593 3.385 19.938 -4.250 1.00 90.44 C +ATOM 1837 C LYS A 593 2.238 19.381 -5.093 1.00 96.83 C +ATOM 1838 O LYS A 593 2.352 18.290 -5.668 1.00 95.89 O +ATOM 1839 CB LYS A 593 4.634 20.199 -5.112 1.00 93.36 C +ATOM 1840 CG LYS A 593 5.800 20.833 -4.364 1.00106.94 C +ATOM 1841 CD LYS A 593 7.117 20.174 -4.744 1.00113.63 C +ATOM 1842 CE LYS A 593 8.307 20.920 -4.202 1.00122.88 C +ATOM 1843 NZ LYS A 593 8.522 20.656 -2.754 1.00132.61 N1+ +ATOM 1844 N PHE A 594 1.114 20.109 -5.110 1.00 95.83 N +ATOM 1845 CA PHE A 594 -0.075 19.752 -5.884 1.00 97.09 C +ATOM 1846 C PHE A 594 0.050 20.363 -7.291 1.00103.00 C +ATOM 1847 O PHE A 594 0.691 21.411 -7.443 1.00102.42 O +ATOM 1848 CB PHE A 594 -1.357 20.200 -5.146 1.00 99.10 C +ATOM 1849 CG PHE A 594 -1.745 19.267 -4.022 1.00101.11 C +ATOM 1850 CD1 PHE A 594 -1.069 19.296 -2.802 1.00104.36 C +ATOM 1851 CD2 PHE A 594 -2.775 18.348 -4.185 1.00103.40 C +ATOM 1852 CE1 PHE A 594 -1.398 18.406 -1.780 1.00105.09 C +ATOM 1853 CE2 PHE A 594 -3.115 17.467 -3.156 1.00106.16 C +ATOM 1854 CZ PHE A 594 -2.420 17.498 -1.964 1.00104.30 C +ATOM 1855 N ASP A 595 -0.531 19.693 -8.316 1.00100.62 N +ATOM 1856 CA ASP A 595 -0.482 20.124 -9.725 1.00100.57 C +ATOM 1857 C ASP A 595 -0.919 21.577 -9.946 1.00104.36 C +ATOM 1858 O ASP A 595 -0.311 22.273 -10.763 1.00103.13 O +ATOM 1859 CB ASP A 595 -1.268 19.161 -10.626 1.00102.28 C +ATOM 1860 CG ASP A 595 -0.633 17.788 -10.717 1.00113.09 C +ATOM 1861 OD1 ASP A 595 0.593 17.712 -10.980 1.00113.09 O +ATOM 1862 OD2 ASP A 595 -1.356 16.791 -10.535 1.00119.26 O1- +ATOM 1863 N CYS A 596 -1.914 22.045 -9.159 1.00101.63 N +ATOM 1864 CA CYS A 596 -2.425 23.417 -9.171 1.00101.67 C +ATOM 1865 C CYS A 596 -1.402 24.447 -8.634 1.00103.28 C +ATOM 1866 O CYS A 596 -1.654 25.647 -8.733 1.00102.45 O +ATOM 1867 CB CYS A 596 -3.739 23.494 -8.402 1.00102.64 C +ATOM 1868 SG CYS A 596 -3.572 23.184 -6.624 1.00106.86 S +ATOM 1869 N GLY A 597 -0.300 23.979 -8.038 1.00 98.62 N +ATOM 1870 CA GLY A 597 0.749 24.840 -7.493 1.00 97.56 C +ATOM 1871 C GLY A 597 0.746 25.011 -5.985 1.00 98.47 C +ATOM 1872 O GLY A 597 1.724 25.512 -5.423 1.00 97.93 O +ATOM 1873 N VAL A 598 -0.360 24.615 -5.319 1.00 92.74 N +ATOM 1874 CA VAL A 598 -0.499 24.672 -3.862 1.00 91.31 C +ATOM 1875 C VAL A 598 0.519 23.697 -3.205 1.00 91.08 C +ATOM 1876 O VAL A 598 0.682 22.561 -3.670 1.00 90.81 O +ATOM 1877 CB VAL A 598 -1.963 24.415 -3.411 1.00 95.41 C +ATOM 1878 CG1 VAL A 598 -2.073 24.274 -1.895 1.00 95.27 C +ATOM 1879 CG2 VAL A 598 -2.900 25.515 -3.905 1.00 95.35 C +ATOM 1880 N GLN A 599 1.236 24.181 -2.167 1.00 83.66 N +ATOM 1881 CA GLN A 599 2.234 23.416 -1.410 1.00 81.42 C +ATOM 1882 C GLN A 599 1.803 23.247 0.037 1.00 80.54 C +ATOM 1883 O GLN A 599 1.480 24.230 0.708 1.00 79.50 O +ATOM 1884 CB GLN A 599 3.620 24.070 -1.493 1.00 82.52 C +ATOM 1885 CG GLN A 599 4.281 23.902 -2.849 1.00 96.25 C +ATOM 1886 CD GLN A 599 5.569 24.674 -2.959 1.00113.09 C +ATOM 1887 NE2 GLN A 599 5.652 25.533 -3.965 1.00103.05 N +ATOM 1888 OE1 GLN A 599 6.503 24.508 -2.165 1.00108.20 O +ATOM 1889 N ILE A 600 1.762 21.988 0.498 1.00 74.89 N +ATOM 1890 CA ILE A 600 1.374 21.617 1.868 1.00 72.65 C +ATOM 1891 C ILE A 600 2.574 21.043 2.606 1.00 72.27 C +ATOM 1892 O ILE A 600 3.244 20.134 2.103 1.00 71.34 O +ATOM 1893 CB ILE A 600 0.177 20.603 1.910 1.00 75.31 C +ATOM 1894 CG1 ILE A 600 -1.003 20.988 0.944 1.00 75.34 C +ATOM 1895 CG2 ILE A 600 -0.326 20.366 3.346 1.00 74.72 C +ATOM 1896 CD1 ILE A 600 -1.700 22.307 1.211 1.00 81.23 C +ATOM 1897 N GLN A 601 2.827 21.558 3.813 1.00 66.39 N +ATOM 1898 CA GLN A 601 3.868 21.002 4.666 1.00 63.84 C +ATOM 1899 C GLN A 601 3.179 20.047 5.650 1.00 64.70 C +ATOM 1900 O GLN A 601 2.140 20.384 6.218 1.00 62.93 O +ATOM 1901 CB GLN A 601 4.680 22.101 5.366 1.00 64.57 C +ATOM 1902 CG GLN A 601 6.080 21.654 5.854 1.00 69.60 C +ATOM 1903 CD GLN A 601 7.125 21.420 4.777 1.00 84.29 C +ATOM 1904 NE2 GLN A 601 8.031 20.486 5.011 1.00 75.58 N +ATOM 1905 OE1 GLN A 601 7.180 22.105 3.758 1.00 82.75 O +ATOM 1906 N LEU A 602 3.708 18.822 5.749 1.00 62.01 N +ATOM 1907 CA LEU A 602 3.252 17.733 6.622 1.00 60.80 C +ATOM 1908 C LEU A 602 4.334 17.519 7.664 1.00 58.64 C +ATOM 1909 O LEU A 602 5.485 17.250 7.312 1.00 56.06 O +ATOM 1910 CB LEU A 602 3.127 16.433 5.801 1.00 61.62 C +ATOM 1911 CG LEU A 602 1.771 15.735 5.684 1.00 67.17 C +ATOM 1912 CD1 LEU A 602 1.948 14.363 5.023 1.00 67.76 C +ATOM 1913 CD2 LEU A 602 1.129 15.524 7.030 1.00 69.11 C +ATOM 1914 N GLY A 603 3.974 17.662 8.926 1.00 53.88 N +ATOM 1915 CA GLY A 603 4.900 17.456 10.036 1.00 53.28 C +ATOM 1916 C GLY A 603 4.448 16.339 10.950 1.00 55.56 C +ATOM 1917 O GLY A 603 3.256 16.029 11.000 1.00 53.24 O +ATOM 1918 N PHE A 604 5.401 15.731 11.670 1.00 52.96 N +ATOM 1919 CA PHE A 604 5.179 14.587 12.565 1.00 52.98 C +ATOM 1920 C PHE A 604 5.883 14.793 13.898 1.00 55.95 C +ATOM 1921 O PHE A 604 7.083 15.075 13.920 1.00 55.63 O +ATOM 1922 CB PHE A 604 5.679 13.268 11.907 1.00 54.63 C +ATOM 1923 CG PHE A 604 5.199 13.075 10.484 1.00 56.47 C +ATOM 1924 CD1 PHE A 604 3.995 12.427 10.219 1.00 59.31 C +ATOM 1925 CD2 PHE A 604 5.930 13.580 9.408 1.00 58.02 C +ATOM 1926 CE1 PHE A 604 3.536 12.277 8.906 1.00 59.69 C +ATOM 1927 CE2 PHE A 604 5.467 13.436 8.097 1.00 59.94 C +ATOM 1928 CZ PHE A 604 4.278 12.781 7.855 1.00 58.19 C +ATOM 1929 N ALA A 605 5.141 14.644 15.006 1.00 50.41 N +ATOM 1930 CA ALA A 605 5.699 14.785 16.347 1.00 49.22 C +ATOM 1931 C ALA A 605 5.335 13.576 17.201 1.00 53.22 C +ATOM 1932 O ALA A 605 4.295 12.976 16.987 1.00 53.45 O +ATOM 1933 CB ALA A 605 5.195 16.061 16.995 1.00 49.40 C +ATOM 1934 N ALA A 606 6.187 13.214 18.161 1.00 48.42 N +ATOM 1935 CA ALA A 606 5.910 12.089 19.040 1.00 46.78 C +ATOM 1936 C ALA A 606 5.443 12.610 20.387 1.00 50.08 C +ATOM 1937 O ALA A 606 6.058 13.511 20.944 1.00 49.10 O +ATOM 1938 CB ALA A 606 7.151 11.230 19.208 1.00 46.59 C +ATOM 1939 N GLU A 607 4.331 12.079 20.886 1.00 45.71 N +ATOM 1940 CA GLU A 607 3.826 12.465 22.201 1.00 45.19 C +ATOM 1941 C GLU A 607 4.244 11.361 23.168 1.00 47.34 C +ATOM 1942 O GLU A 607 4.614 11.659 24.297 1.00 47.86 O +ATOM 1943 CB GLU A 607 2.288 12.679 22.192 1.00 45.90 C +ATOM 1944 CG GLU A 607 1.771 13.405 23.424 1.00 52.92 C +ATOM 1945 CD GLU A 607 0.273 13.649 23.577 1.00 77.40 C +ATOM 1946 OE1 GLU A 607 -0.520 13.187 22.721 1.00 60.89 O +ATOM 1947 OE2 GLU A 607 -0.118 14.242 24.607 1.00 86.97 O1- +ATOM 1948 N PHE A 608 4.172 10.083 22.711 1.00 41.75 N +ATOM 1949 CA PHE A 608 4.530 8.841 23.417 1.00 39.64 C +ATOM 1950 C PHE A 608 5.141 7.910 22.379 1.00 41.74 C +ATOM 1951 O PHE A 608 5.096 8.237 21.200 1.00 41.43 O +ATOM 1952 CB PHE A 608 3.267 8.206 24.030 1.00 40.84 C +ATOM 1953 CG PHE A 608 2.654 9.051 25.122 1.00 42.69 C +ATOM 1954 CD1 PHE A 608 3.104 8.955 26.429 1.00 45.79 C +ATOM 1955 CD2 PHE A 608 1.631 9.958 24.840 1.00 43.41 C +ATOM 1956 CE1 PHE A 608 2.552 9.765 27.436 1.00 46.52 C +ATOM 1957 CE2 PHE A 608 1.087 10.763 25.844 1.00 45.84 C +ATOM 1958 CZ PHE A 608 1.540 10.649 27.139 1.00 44.95 C +ATOM 1959 N SER A 609 5.684 6.745 22.788 1.00 37.88 N +ATOM 1960 CA SER A 609 6.269 5.765 21.845 1.00 37.40 C +ATOM 1961 C SER A 609 5.226 5.121 20.933 1.00 41.87 C +ATOM 1962 O SER A 609 5.588 4.573 19.892 1.00 41.44 O +ATOM 1963 CB SER A 609 7.077 4.699 22.575 1.00 39.50 C +ATOM 1964 OG SER A 609 8.007 5.303 23.457 1.00 45.40 O +ATOM 1965 N ASN A 610 3.929 5.208 21.301 1.00 37.54 N +ATOM 1966 CA ASN A 610 2.850 4.662 20.467 1.00 37.18 C +ATOM 1967 C ASN A 610 1.844 5.756 20.066 1.00 42.36 C +ATOM 1968 O ASN A 610 0.713 5.437 19.677 1.00 42.90 O +ATOM 1969 CB ASN A 610 2.159 3.456 21.155 1.00 30.91 C +ATOM 1970 CG ASN A 610 1.417 3.745 22.422 1.00 38.83 C +ATOM 1971 ND2 ASN A 610 0.470 2.874 22.714 1.00 37.58 N +ATOM 1972 OD1 ASN A 610 1.726 4.674 23.189 1.00 35.92 O +ATOM 1973 N VAL A 611 2.246 7.043 20.198 1.00 38.94 N +ATOM 1974 CA VAL A 611 1.395 8.200 19.911 1.00 40.64 C +ATOM 1975 C VAL A 611 2.148 9.263 19.110 1.00 48.62 C +ATOM 1976 O VAL A 611 3.095 9.870 19.614 1.00 51.56 O +ATOM 1977 CB VAL A 611 0.724 8.809 21.177 1.00 43.35 C +ATOM 1978 CG1 VAL A 611 -0.119 10.031 20.825 1.00 42.15 C +ATOM 1979 CG2 VAL A 611 -0.114 7.774 21.930 1.00 42.45 C +ATOM 1980 N MET A 612 1.665 9.531 17.897 1.00 44.18 N +ATOM 1981 CA MET A 612 2.202 10.513 16.967 1.00 43.48 C +ATOM 1982 C MET A 612 1.139 11.571 16.613 1.00 48.76 C +ATOM 1983 O MET A 612 -0.038 11.245 16.449 1.00 48.22 O +ATOM 1984 CB MET A 612 2.674 9.790 15.693 1.00 45.63 C +ATOM 1985 CG MET A 612 3.360 10.683 14.679 1.00 48.79 C +ATOM 1986 SD MET A 612 4.159 9.807 13.305 1.00 50.21 S +ATOM 1987 CE MET A 612 2.786 9.346 12.417 1.00 47.03 C +ATOM 1988 N ILE A 613 1.569 12.837 16.491 1.00 46.18 N +ATOM 1989 CA ILE A 613 0.733 13.942 16.043 1.00 46.27 C +ATOM 1990 C ILE A 613 1.159 14.309 14.631 1.00 51.08 C +ATOM 1991 O ILE A 613 2.348 14.509 14.372 1.00 50.01 O +ATOM 1992 CB ILE A 613 0.768 15.189 16.975 1.00 49.84 C +ATOM 1993 CG1 ILE A 613 0.572 14.832 18.467 1.00 50.71 C +ATOM 1994 CG2 ILE A 613 -0.227 16.281 16.519 1.00 49.92 C +ATOM 1995 CD1 ILE A 613 -0.610 14.088 18.856 1.00 54.98 C +ATOM 1996 N ILE A 614 0.183 14.389 13.727 1.00 51.05 N +ATOM 1997 CA ILE A 614 0.355 14.805 12.338 1.00 52.99 C +ATOM 1998 C ILE A 614 -0.222 16.221 12.244 1.00 57.31 C +ATOM 1999 O ILE A 614 -1.287 16.507 12.813 1.00 54.37 O +ATOM 2000 CB ILE A 614 -0.355 13.818 11.367 1.00 57.68 C +ATOM 2001 CG1 ILE A 614 0.409 12.485 11.287 1.00 58.88 C +ATOM 2002 CG2 ILE A 614 -0.537 14.414 9.960 1.00 59.82 C +ATOM 2003 CD1 ILE A 614 -0.302 11.455 10.419 1.00 71.67 C +ATOM 2004 N TYR A 615 0.497 17.107 11.543 1.00 56.44 N +ATOM 2005 CA TYR A 615 0.062 18.490 11.341 1.00 57.03 C +ATOM 2006 C TYR A 615 0.375 18.974 9.925 1.00 59.62 C +ATOM 2007 O TYR A 615 1.394 18.609 9.335 1.00 56.47 O +ATOM 2008 CB TYR A 615 0.590 19.442 12.432 1.00 59.20 C +ATOM 2009 CG TYR A 615 2.084 19.370 12.659 1.00 62.26 C +ATOM 2010 CD1 TYR A 615 2.957 20.182 11.942 1.00 64.00 C +ATOM 2011 CD2 TYR A 615 2.625 18.529 13.634 1.00 63.75 C +ATOM 2012 CE1 TYR A 615 4.331 20.153 12.180 1.00 64.88 C +ATOM 2013 CE2 TYR A 615 4.003 18.479 13.868 1.00 65.06 C +ATOM 2014 CZ TYR A 615 4.852 19.296 13.139 1.00 75.10 C +ATOM 2015 OH TYR A 615 6.212 19.249 13.347 1.00 78.66 O +ATOM 2016 N THR A 616 -0.556 19.742 9.371 1.00 58.29 N +ATOM 2017 CA THR A 616 -0.507 20.282 8.014 1.00 58.58 C +ATOM 2018 C THR A 616 -0.728 21.789 8.032 1.00 64.96 C +ATOM 2019 O THR A 616 -1.491 22.312 8.850 1.00 63.46 O +ATOM 2020 CB THR A 616 -1.604 19.625 7.099 1.00 59.08 C +ATOM 2021 CG2 THR A 616 -1.387 18.138 6.858 1.00 53.75 C +ATOM 2022 OG1 THR A 616 -2.903 19.837 7.652 1.00 60.65 O +ATOM 2023 N SER A 617 -0.117 22.473 7.071 1.00 64.30 N +ATOM 2024 CA SER A 617 -0.288 23.913 6.813 1.00 64.19 C +ATOM 2025 C SER A 617 -0.084 24.158 5.312 1.00 67.53 C +ATOM 2026 O SER A 617 0.685 23.425 4.676 1.00 65.55 O +ATOM 2027 CB SER A 617 0.710 24.743 7.617 1.00 66.10 C +ATOM 2028 OG SER A 617 2.027 24.325 7.303 1.00 76.04 O +ATOM 2029 N ILE A 618 -0.790 25.171 4.754 1.00 66.32 N +ATOM 2030 CA ILE A 618 -0.625 25.609 3.364 1.00 66.82 C +ATOM 2031 C ILE A 618 0.585 26.523 3.406 1.00 70.08 C +ATOM 2032 O ILE A 618 0.549 27.569 4.055 1.00 68.26 O +ATOM 2033 CB ILE A 618 -1.889 26.300 2.781 1.00 70.48 C +ATOM 2034 CG1 ILE A 618 -3.019 25.277 2.585 1.00 71.07 C +ATOM 2035 CG2 ILE A 618 -1.572 27.015 1.436 1.00 71.98 C +ATOM 2036 CD1 ILE A 618 -4.371 25.739 3.030 1.00 79.49 C +ATOM 2037 N VAL A 619 1.686 26.077 2.814 1.00 69.83 N +ATOM 2038 CA VAL A 619 2.937 26.835 2.847 1.00 71.33 C +ATOM 2039 C VAL A 619 3.030 27.784 1.625 1.00 82.37 C +ATOM 2040 O VAL A 619 3.562 28.881 1.755 1.00 81.65 O +ATOM 2041 CB VAL A 619 4.190 25.947 3.078 1.00 74.02 C +ATOM 2042 CG1 VAL A 619 4.355 25.642 4.562 1.00 73.41 C +ATOM 2043 CG2 VAL A 619 4.189 24.677 2.243 1.00 73.82 C +ATOM 2044 N TYR A 620 2.438 27.388 0.482 1.00 84.28 N +ATOM 2045 CA TYR A 620 2.382 28.194 -0.732 1.00 86.68 C +ATOM 2046 C TYR A 620 1.040 28.047 -1.422 1.00 93.28 C +ATOM 2047 O TYR A 620 0.571 26.931 -1.650 1.00 93.06 O +ATOM 2048 CB TYR A 620 3.543 27.890 -1.712 1.00 89.34 C +ATOM 2049 CG TYR A 620 3.466 28.715 -2.982 1.00 93.38 C +ATOM 2050 CD1 TYR A 620 3.749 30.081 -2.969 1.00 96.02 C +ATOM 2051 CD2 TYR A 620 3.045 28.146 -4.184 1.00 94.61 C +ATOM 2052 CE1 TYR A 620 3.622 30.858 -4.121 1.00 98.29 C +ATOM 2053 CE2 TYR A 620 2.906 28.915 -5.341 1.00 95.94 C +ATOM 2054 CZ TYR A 620 3.199 30.272 -5.306 1.00105.63 C +ATOM 2055 OH TYR A 620 3.086 31.042 -6.444 1.00107.56 O +ATOM 2056 N LYS A 621 0.441 29.185 -1.769 1.00 91.77 N +ATOM 2057 CA LYS A 621 -0.818 29.252 -2.499 1.00 92.68 C +ATOM 2058 C LYS A 621 -0.611 30.200 -3.700 1.00101.26 C +ATOM 2059 O LYS A 621 -0.249 31.361 -3.482 1.00100.96 O +ATOM 2060 CB LYS A 621 -1.949 29.744 -1.577 1.00 93.99 C +ATOM 2061 CG LYS A 621 -3.321 29.790 -2.241 1.00 95.54 C +ATOM 2062 CD LYS A 621 -4.413 30.294 -1.304 1.00100.72 C +ATOM 2063 CE LYS A 621 -4.445 31.795 -1.154 1.00107.37 C +ATOM 2064 NZ LYS A 621 -5.554 32.228 -0.266 1.00115.66 N1+ +ATOM 2065 N PRO A 622 -0.792 29.733 -4.966 1.00101.22 N +ATOM 2066 CA PRO A 622 -0.624 30.641 -6.120 1.00102.05 C +ATOM 2067 C PRO A 622 -1.649 31.788 -6.102 1.00108.88 C +ATOM 2068 O PRO A 622 -2.727 31.614 -5.510 1.00108.72 O +ATOM 2069 CB PRO A 622 -0.821 29.721 -7.337 1.00103.61 C +ATOM 2070 CG PRO A 622 -0.661 28.332 -6.818 1.00107.81 C +ATOM 2071 CD PRO A 622 -1.194 28.388 -5.415 1.00103.28 C +ATOM 2072 N PRO A 623 -1.342 32.975 -6.699 1.00107.14 N +ATOM 2073 CA PRO A 623 -2.312 34.091 -6.648 1.00107.30 C +ATOM 2074 C PRO A 623 -3.673 33.797 -7.288 1.00110.19 C +ATOM 2075 O PRO A 623 -4.672 34.336 -6.815 1.00109.60 O +ATOM 2076 CB PRO A 623 -1.574 35.248 -7.333 1.00109.36 C +ATOM 2077 CG PRO A 623 -0.116 34.860 -7.304 1.00113.74 C +ATOM 2078 CD PRO A 623 -0.109 33.370 -7.414 1.00109.00 C +ATOM 2079 N GLU A 624 -3.721 32.903 -8.305 1.00106.61 N +ATOM 2080 CA GLU A 624 -4.954 32.476 -8.995 1.00106.86 C +ATOM 2081 C GLU A 624 -5.947 31.706 -8.095 1.00112.52 C +ATOM 2082 O GLU A 624 -7.143 31.690 -8.412 1.00111.81 O +ATOM 2083 CB GLU A 624 -4.659 31.687 -10.285 1.00108.06 C +ATOM 2084 CG GLU A 624 -3.680 30.536 -10.141 1.00115.90 C +ATOM 2085 CD GLU A 624 -2.222 30.846 -10.427 1.00132.14 C +ATOM 2086 OE1 GLU A 624 -1.750 31.946 -10.054 1.00126.50 O +ATOM 2087 OE2 GLU A 624 -1.532 29.958 -10.979 1.00121.21 O1- +ATOM 2088 N ILE A 625 -5.459 31.095 -6.975 1.00110.40 N +ATOM 2089 CA ILE A 625 -6.268 30.372 -5.974 1.00110.36 C +ATOM 2090 C ILE A 625 -6.706 31.386 -4.901 1.00113.65 C +ATOM 2091 O ILE A 625 -5.864 31.941 -4.183 1.00112.90 O +ATOM 2092 CB ILE A 625 -5.522 29.160 -5.335 1.00113.84 C +ATOM 2093 CG1 ILE A 625 -4.754 28.291 -6.387 1.00114.29 C +ATOM 2094 CG2 ILE A 625 -6.472 28.317 -4.460 1.00115.02 C +ATOM 2095 CD1 ILE A 625 -5.548 27.362 -7.290 1.00121.61 C +ATOM 2096 N ILE A 626 -8.021 31.629 -4.808 1.00110.11 N +ATOM 2097 CA ILE A 626 -8.589 32.610 -3.887 1.00109.92 C +ATOM 2098 C ILE A 626 -8.786 32.037 -2.460 1.00113.19 C +ATOM 2099 O ILE A 626 -8.771 32.802 -1.492 1.00112.91 O +ATOM 2100 CB ILE A 626 -9.874 33.244 -4.501 1.00113.22 C +ATOM 2101 CG1 ILE A 626 -10.012 34.733 -4.109 1.00113.66 C +ATOM 2102 CG2 ILE A 626 -11.164 32.444 -4.226 1.00114.09 C +ATOM 2103 CD1 ILE A 626 -9.151 35.729 -4.961 1.00119.45 C +ATOM 2104 N MET A 627 -8.945 30.703 -2.337 1.00108.66 N +ATOM 2105 CA MET A 627 -9.115 30.001 -1.059 1.00107.88 C +ATOM 2106 C MET A 627 -8.921 28.495 -1.210 1.00106.82 C +ATOM 2107 O MET A 627 -9.368 27.919 -2.208 1.00105.61 O +ATOM 2108 CB MET A 627 -10.477 30.310 -0.399 1.00110.92 C +ATOM 2109 CG MET A 627 -11.673 30.042 -1.292 1.00115.81 C +ATOM 2110 SD MET A 627 -13.221 30.620 -0.572 1.00121.53 S +ATOM 2111 CE MET A 627 -13.109 32.395 -0.931 1.00118.44 C +ATOM 2112 N CYS A 628 -8.235 27.864 -0.225 1.00 99.82 N +ATOM 2113 CA CYS A 628 -8.022 26.416 -0.203 1.00 97.88 C +ATOM 2114 C CYS A 628 -7.902 25.847 1.215 1.00 96.91 C +ATOM 2115 O CYS A 628 -7.576 26.555 2.167 1.00 96.65 O +ATOM 2116 CB CYS A 628 -6.872 25.962 -1.101 1.00 98.14 C +ATOM 2117 SG CYS A 628 -5.242 26.540 -0.594 1.00102.20 S +ATOM 2118 N ASP A 629 -8.222 24.558 1.328 1.00 88.98 N +ATOM 2119 CA ASP A 629 -8.234 23.760 2.539 1.00 86.71 C +ATOM 2120 C ASP A 629 -7.548 22.449 2.299 1.00 85.21 C +ATOM 2121 O ASP A 629 -7.810 21.783 1.298 1.00 84.64 O +ATOM 2122 CB ASP A 629 -9.673 23.474 2.991 1.00 88.87 C +ATOM 2123 CG ASP A 629 -10.467 24.713 3.330 1.00104.05 C +ATOM 2124 OD1 ASP A 629 -9.933 25.579 4.063 1.00104.52 O +ATOM 2125 OD2 ASP A 629 -11.629 24.816 2.873 1.00112.52 O1- +ATOM 2126 N ALA A 630 -6.656 22.087 3.224 1.00 78.48 N +ATOM 2127 CA ALA A 630 -5.935 20.818 3.241 1.00 76.56 C +ATOM 2128 C ALA A 630 -6.397 20.076 4.479 1.00 78.25 C +ATOM 2129 O ALA A 630 -6.644 20.688 5.521 1.00 78.05 O +ATOM 2130 CB ALA A 630 -4.437 21.038 3.293 1.00 76.91 C +ATOM 2131 N TYR A 631 -6.606 18.772 4.334 1.00 72.05 N +ATOM 2132 CA TYR A 631 -7.045 17.909 5.415 1.00 70.76 C +ATOM 2133 C TYR A 631 -6.587 16.502 5.151 1.00 70.94 C +ATOM 2134 O TYR A 631 -6.374 16.124 4.001 1.00 70.39 O +ATOM 2135 CB TYR A 631 -8.562 17.991 5.677 1.00 73.25 C +ATOM 2136 CG TYR A 631 -9.441 17.710 4.479 1.00 77.90 C +ATOM 2137 CD1 TYR A 631 -9.727 18.705 3.551 1.00 80.69 C +ATOM 2138 CD2 TYR A 631 -10.055 16.472 4.315 1.00 79.34 C +ATOM 2139 CE1 TYR A 631 -10.545 18.457 2.450 1.00 84.01 C +ATOM 2140 CE2 TYR A 631 -10.910 16.222 3.236 1.00 80.52 C +ATOM 2141 CZ TYR A 631 -11.152 17.217 2.304 1.00 91.26 C +ATOM 2142 OH TYR A 631 -11.963 16.967 1.216 1.00 93.85 O +ATOM 2143 N VAL A 632 -6.340 15.758 6.224 1.00 64.47 N +ATOM 2144 CA VAL A 632 -5.864 14.387 6.128 1.00 62.46 C +ATOM 2145 C VAL A 632 -7.035 13.430 6.288 1.00 64.29 C +ATOM 2146 O VAL A 632 -7.981 13.711 7.044 1.00 62.88 O +ATOM 2147 CB VAL A 632 -4.653 14.072 7.056 1.00 64.67 C +ATOM 2148 CG1 VAL A 632 -3.425 14.872 6.652 1.00 63.75 C +ATOM 2149 CG2 VAL A 632 -4.990 14.318 8.522 1.00 64.05 C +ATOM 2150 N THR A 633 -6.980 12.309 5.554 1.00 60.64 N +ATOM 2151 CA THR A 633 -8.058 11.325 5.548 1.00 60.25 C +ATOM 2152 C THR A 633 -7.566 9.925 5.150 1.00 63.99 C +ATOM 2153 O THR A 633 -6.415 9.776 4.733 1.00 64.44 O +ATOM 2154 CB THR A 633 -9.183 11.854 4.627 1.00 64.39 C +ATOM 2155 CG2 THR A 633 -8.958 11.516 3.164 1.00 55.63 C +ATOM 2156 OG1 THR A 633 -10.446 11.386 5.097 1.00 73.36 O +ATOM 2157 N ASP A 634 -8.463 8.913 5.253 1.00 59.95 N +ATOM 2158 CA ASP A 634 -8.277 7.514 4.858 1.00 60.23 C +ATOM 2159 C ASP A 634 -7.060 6.861 5.510 1.00 61.63 C +ATOM 2160 O ASP A 634 -6.156 6.344 4.845 1.00 61.44 O +ATOM 2161 CB ASP A 634 -8.273 7.361 3.312 1.00 63.84 C +ATOM 2162 CG ASP A 634 -9.479 7.975 2.591 1.00 85.66 C +ATOM 2163 OD1 ASP A 634 -10.626 7.825 3.098 1.00 86.19 O +ATOM 2164 OD2 ASP A 634 -9.281 8.577 1.500 1.00 95.61 O1- +ATOM 2165 N PHE A 635 -7.068 6.871 6.835 1.00 57.97 N +ATOM 2166 CA PHE A 635 -6.037 6.263 7.668 1.00 57.84 C +ATOM 2167 C PHE A 635 -6.282 4.743 7.756 1.00 63.64 C +ATOM 2168 O PHE A 635 -7.447 4.341 7.654 1.00 62.69 O +ATOM 2169 CB PHE A 635 -6.077 6.893 9.078 1.00 58.93 C +ATOM 2170 CG PHE A 635 -5.517 8.295 9.121 1.00 59.00 C +ATOM 2171 CD1 PHE A 635 -4.143 8.511 9.152 1.00 60.30 C +ATOM 2172 CD2 PHE A 635 -6.362 9.401 9.125 1.00 59.36 C +ATOM 2173 CE1 PHE A 635 -3.626 9.807 9.176 1.00 59.79 C +ATOM 2174 CE2 PHE A 635 -5.838 10.702 9.143 1.00 60.68 C +ATOM 2175 CZ PHE A 635 -4.476 10.892 9.173 1.00 58.25 C +ATOM 2176 N PRO A 636 -5.240 3.884 7.992 1.00 61.63 N +ATOM 2177 CA PRO A 636 -5.502 2.436 8.141 1.00 61.82 C +ATOM 2178 C PRO A 636 -6.592 2.148 9.169 1.00 67.24 C +ATOM 2179 O PRO A 636 -6.661 2.822 10.200 1.00 65.71 O +ATOM 2180 CB PRO A 636 -4.147 1.871 8.581 1.00 63.14 C +ATOM 2181 CG PRO A 636 -3.155 2.826 8.031 1.00 67.16 C +ATOM 2182 CD PRO A 636 -3.803 4.179 8.174 1.00 62.47 C +ATOM 2183 N LEU A 637 -7.477 1.195 8.848 1.00 67.30 N +ATOM 2184 CA LEU A 637 -8.602 0.775 9.701 1.00 68.33 C +ATOM 2185 C LEU A 637 -8.134 0.377 11.098 1.00 69.95 C +ATOM 2186 O LEU A 637 -8.822 0.674 12.076 1.00 67.81 O +ATOM 2187 CB LEU A 637 -9.360 -0.380 9.039 1.00 69.19 C +ATOM 2188 CG LEU A 637 -10.020 0.021 7.737 1.00 75.45 C +ATOM 2189 CD1 LEU A 637 -9.273 -0.541 6.529 1.00 75.76 C +ATOM 2190 CD2 LEU A 637 -11.460 -0.398 7.718 1.00 80.02 C +ATOM 2191 N ASP A 638 -6.925 -0.231 11.185 1.00 66.68 N +ATOM 2192 CA ASP A 638 -6.255 -0.658 12.416 1.00 67.23 C +ATOM 2193 C ASP A 638 -6.082 0.459 13.443 1.00 69.42 C +ATOM 2194 O ASP A 638 -6.208 0.191 14.634 1.00 68.89 O +ATOM 2195 CB ASP A 638 -4.874 -1.255 12.096 1.00 70.14 C +ATOM 2196 CG ASP A 638 -4.862 -2.633 11.451 1.00 82.00 C +ATOM 2197 OD1 ASP A 638 -5.789 -3.440 11.739 1.00 80.80 O +ATOM 2198 OD2 ASP A 638 -3.886 -2.933 10.719 1.00 87.68 O1- +ATOM 2199 N LEU A 639 -5.778 1.693 12.992 1.00 65.57 N +ATOM 2200 CA LEU A 639 -5.589 2.850 13.873 1.00 64.92 C +ATOM 2201 C LEU A 639 -6.893 3.388 14.482 1.00 73.05 C +ATOM 2202 O LEU A 639 -6.826 4.109 15.475 1.00 72.96 O +ATOM 2203 CB LEU A 639 -4.802 3.976 13.189 1.00 63.56 C +ATOM 2204 CG LEU A 639 -3.316 3.704 12.890 1.00 66.25 C +ATOM 2205 CD1 LEU A 639 -2.717 4.832 12.112 1.00 64.57 C +ATOM 2206 CD2 LEU A 639 -2.501 3.480 14.155 1.00 67.27 C +ATOM 2207 N ASP A 640 -8.062 3.022 13.901 1.00 73.08 N +ATOM 2208 CA ASP A 640 -9.432 3.393 14.317 1.00 74.43 C +ATOM 2209 C ASP A 640 -9.592 4.911 14.551 1.00 80.12 C +ATOM 2210 O ASP A 640 -10.031 5.370 15.617 1.00 80.51 O +ATOM 2211 CB ASP A 640 -9.901 2.551 15.531 1.00 76.69 C +ATOM 2212 CG ASP A 640 -11.404 2.558 15.781 1.00 90.51 C +ATOM 2213 OD1 ASP A 640 -12.174 2.723 14.801 1.00 92.73 O +ATOM 2214 OD2 ASP A 640 -11.811 2.383 16.950 1.00 95.04 O1- +ATOM 2215 N ILE A 641 -9.222 5.681 13.528 1.00 76.83 N +ATOM 2216 CA ILE A 641 -9.258 7.139 13.573 1.00 76.66 C +ATOM 2217 C ILE A 641 -10.650 7.652 13.279 1.00 83.18 C +ATOM 2218 O ILE A 641 -11.178 7.395 12.198 1.00 83.72 O +ATOM 2219 CB ILE A 641 -8.182 7.728 12.612 1.00 79.00 C +ATOM 2220 CG1 ILE A 641 -6.730 7.281 12.994 1.00 78.48 C +ATOM 2221 CG2 ILE A 641 -8.295 9.253 12.457 1.00 79.71 C +ATOM 2222 CD1 ILE A 641 -6.319 7.394 14.461 1.00 84.28 C +ATOM 2223 N ASP A 642 -11.247 8.381 14.234 1.00 80.48 N +ATOM 2224 CA ASP A 642 -12.561 8.977 14.018 1.00 80.34 C +ATOM 2225 C ASP A 642 -12.327 10.340 13.327 1.00 83.33 C +ATOM 2226 O ASP A 642 -11.720 11.231 13.934 1.00 81.92 O +ATOM 2227 CB ASP A 642 -13.336 9.118 15.346 1.00 82.56 C +ATOM 2228 CG ASP A 642 -14.774 9.617 15.241 1.00 96.58 C +ATOM 2229 OD1 ASP A 642 -15.230 9.902 14.107 1.00 98.65 O +ATOM 2230 OD2 ASP A 642 -15.439 9.741 16.295 1.00101.56 O1- +ATOM 2231 N PRO A 643 -12.779 10.506 12.054 1.00 80.07 N +ATOM 2232 CA PRO A 643 -12.570 11.784 11.337 1.00 79.85 C +ATOM 2233 C PRO A 643 -13.034 13.046 12.070 1.00 83.32 C +ATOM 2234 O PRO A 643 -12.544 14.143 11.776 1.00 82.59 O +ATOM 2235 CB PRO A 643 -13.365 11.597 10.039 1.00 81.69 C +ATOM 2236 CG PRO A 643 -13.428 10.137 9.836 1.00 86.31 C +ATOM 2237 CD PRO A 643 -13.506 9.537 11.208 1.00 82.08 C +ATOM 2238 N LYS A 644 -13.982 12.880 13.014 1.00 78.75 N +ATOM 2239 CA LYS A 644 -14.556 13.923 13.867 1.00 78.10 C +ATOM 2240 C LYS A 644 -13.484 14.525 14.796 1.00 78.74 C +ATOM 2241 O LYS A 644 -13.609 15.681 15.210 1.00 76.91 O +ATOM 2242 CB LYS A 644 -15.687 13.324 14.735 1.00 81.60 C +ATOM 2243 CG LYS A 644 -16.919 12.843 13.967 1.00104.23 C +ATOM 2244 CD LYS A 644 -17.833 12.006 14.870 1.00117.75 C +ATOM 2245 CE LYS A 644 -19.106 11.570 14.179 1.00129.50 C +ATOM 2246 NZ LYS A 644 -19.954 10.730 15.065 1.00137.10 N1+ +ATOM 2247 N ASP A 645 -12.456 13.708 15.147 1.00 73.36 N +ATOM 2248 CA ASP A 645 -11.334 14.059 16.026 1.00 71.31 C +ATOM 2249 C ASP A 645 -10.099 14.535 15.259 1.00 69.27 C +ATOM 2250 O ASP A 645 -9.143 15.007 15.875 1.00 69.29 O +ATOM 2251 CB ASP A 645 -10.963 12.853 16.910 1.00 73.27 C +ATOM 2252 CG ASP A 645 -12.093 12.337 17.778 1.00 85.00 C +ATOM 2253 OD1 ASP A 645 -12.761 13.164 18.436 1.00 84.90 O +ATOM 2254 OD2 ASP A 645 -12.292 11.103 17.819 1.00 94.61 O1- +ATOM 2255 N ALA A 646 -10.108 14.376 13.932 1.00 61.19 N +ATOM 2256 CA ALA A 646 -9.009 14.757 13.055 1.00 59.32 C +ATOM 2257 C ALA A 646 -9.154 16.206 12.561 1.00 61.24 C +ATOM 2258 O ALA A 646 -10.232 16.797 12.658 1.00 59.48 O +ATOM 2259 CB ALA A 646 -8.945 13.801 11.869 1.00 59.42 C +ATOM 2260 N ASN A 647 -8.056 16.764 12.022 1.00 57.96 N +ATOM 2261 CA ASN A 647 -7.977 18.098 11.426 1.00 57.22 C +ATOM 2262 C ASN A 647 -8.517 19.207 12.347 1.00 60.32 C +ATOM 2263 O ASN A 647 -9.410 19.962 11.963 1.00 60.48 O +ATOM 2264 CB ASN A 647 -8.657 18.097 10.050 1.00 53.42 C +ATOM 2265 CG ASN A 647 -8.135 17.038 9.127 1.00 68.14 C +ATOM 2266 ND2 ASN A 647 -8.938 16.025 8.849 1.00 57.53 N +ATOM 2267 OD1 ASN A 647 -7.005 17.115 8.653 1.00 71.94 O +ATOM 2268 N LYS A 648 -7.985 19.284 13.564 1.00 55.33 N +ATOM 2269 CA LYS A 648 -8.424 20.286 14.539 1.00 55.01 C +ATOM 2270 C LYS A 648 -7.524 21.518 14.479 1.00 60.99 C +ATOM 2271 O LYS A 648 -6.372 21.421 14.041 1.00 60.38 O +ATOM 2272 CB LYS A 648 -8.467 19.697 15.962 1.00 55.59 C +ATOM 2273 CG LYS A 648 -9.412 18.508 16.135 1.00 62.28 C +ATOM 2274 CD LYS A 648 -10.894 18.890 16.047 1.00 64.49 C +ATOM 2275 CE LYS A 648 -11.768 17.932 16.813 1.00 60.58 C +ATOM 2276 NZ LYS A 648 -13.205 18.146 16.518 1.00 68.25 N1+ +ATOM 2277 N GLY A 649 -8.065 22.658 14.907 1.00 58.22 N +ATOM 2278 CA GLY A 649 -7.347 23.928 14.913 1.00 58.49 C +ATOM 2279 C GLY A 649 -6.319 24.040 16.023 1.00 64.03 C +ATOM 2280 O GLY A 649 -5.403 24.861 15.943 1.00 64.59 O +ATOM 2281 N THR A 650 -6.470 23.228 17.077 1.00 60.24 N +ATOM 2282 CA THR A 650 -5.554 23.185 18.217 1.00 59.52 C +ATOM 2283 C THR A 650 -5.241 21.723 18.559 1.00 62.16 C +ATOM 2284 O THR A 650 -6.124 20.865 18.410 1.00 61.01 O +ATOM 2285 CB THR A 650 -6.157 23.891 19.468 1.00 69.01 C +ATOM 2286 CG2 THR A 650 -6.447 25.365 19.253 1.00 69.51 C +ATOM 2287 OG1 THR A 650 -7.345 23.218 19.881 1.00 67.82 O +ATOM 2288 N PRO A 651 -4.019 21.424 19.078 1.00 58.88 N +ATOM 2289 CA PRO A 651 -3.709 20.035 19.485 1.00 57.83 C +ATOM 2290 C PRO A 651 -4.579 19.539 20.641 1.00 60.04 C +ATOM 2291 O PRO A 651 -4.944 18.373 20.656 1.00 58.63 O +ATOM 2292 CB PRO A 651 -2.229 20.096 19.879 1.00 59.64 C +ATOM 2293 CG PRO A 651 -1.719 21.390 19.322 1.00 64.09 C +ATOM 2294 CD PRO A 651 -2.868 22.320 19.318 1.00 59.96 C +ATOM 2295 N GLU A 652 -4.953 20.434 21.579 1.00 58.21 N +ATOM 2296 CA GLU A 652 -5.813 20.140 22.742 1.00 58.48 C +ATOM 2297 C GLU A 652 -7.152 19.516 22.340 1.00 60.30 C +ATOM 2298 O GLU A 652 -7.672 18.675 23.078 1.00 59.65 O +ATOM 2299 CB GLU A 652 -6.059 21.398 23.612 1.00 60.09 C +ATOM 2300 CG GLU A 652 -4.829 21.916 24.349 1.00 69.95 C +ATOM 2301 CD GLU A 652 -3.899 22.841 23.578 1.00 90.95 C +ATOM 2302 OE1 GLU A 652 -4.197 23.167 22.404 1.00 73.83 O +ATOM 2303 OE2 GLU A 652 -2.874 23.259 24.166 1.00 84.46 O1- +ATOM 2304 N GLU A 653 -7.683 19.902 21.163 1.00 55.89 N +ATOM 2305 CA GLU A 653 -8.944 19.378 20.619 1.00 56.40 C +ATOM 2306 C GLU A 653 -8.830 17.908 20.179 1.00 63.04 C +ATOM 2307 O GLU A 653 -9.848 17.199 20.129 1.00 64.14 O +ATOM 2308 CB GLU A 653 -9.425 20.227 19.444 1.00 57.36 C +ATOM 2309 CG GLU A 653 -10.164 21.492 19.833 1.00 61.50 C +ATOM 2310 CD GLU A 653 -10.435 22.363 18.624 1.00 78.53 C +ATOM 2311 OE1 GLU A 653 -9.530 23.134 18.228 1.00 73.29 O +ATOM 2312 OE2 GLU A 653 -11.513 22.196 18.010 1.00 75.79 O1- +ATOM 2313 N THR A 654 -7.597 17.459 19.852 1.00 58.69 N +ATOM 2314 CA THR A 654 -7.303 16.081 19.446 1.00 58.38 C +ATOM 2315 C THR A 654 -7.064 15.163 20.665 1.00 63.88 C +ATOM 2316 O THR A 654 -6.926 13.956 20.495 1.00 63.86 O +ATOM 2317 CB THR A 654 -6.117 16.033 18.458 1.00 59.68 C +ATOM 2318 CG2 THR A 654 -6.195 17.085 17.387 1.00 56.11 C +ATOM 2319 OG1 THR A 654 -4.874 16.120 19.153 1.00 53.79 O +ATOM 2320 N GLY A 655 -7.012 15.751 21.864 1.00 60.98 N +ATOM 2321 CA GLY A 655 -6.740 15.061 23.119 1.00 60.42 C +ATOM 2322 C GLY A 655 -5.257 15.012 23.402 1.00 63.50 C +ATOM 2323 O GLY A 655 -4.811 14.161 24.172 1.00 61.07 O +ATOM 2324 N SER A 656 -4.497 15.949 22.809 1.00 62.22 N +ATOM 2325 CA SER A 656 -3.049 16.050 22.898 1.00 64.31 C +ATOM 2326 C SER A 656 -2.546 17.409 23.442 1.00 78.43 C +ATOM 2327 O SER A 656 -1.931 18.199 22.703 1.00 80.29 O +ATOM 2328 CB SER A 656 -2.445 15.771 21.526 1.00 64.73 C +ATOM 2329 OG SER A 656 -1.047 15.993 21.538 1.00 69.99 O +ATOM 2330 N TYR A 657 -2.779 17.686 24.729 1.00 79.04 N +ATOM 2331 CA TYR A 657 -2.296 18.954 25.287 1.00 80.70 C +ATOM 2332 C TYR A 657 -0.767 18.936 25.562 1.00 84.82 C +ATOM 2333 O TYR A 657 -0.106 19.978 25.472 1.00 84.54 O +ATOM 2334 CB TYR A 657 -3.094 19.352 26.572 1.00 83.01 C +ATOM 2335 CG TYR A 657 -2.331 20.266 27.518 1.00 86.81 C +ATOM 2336 CD1 TYR A 657 -2.162 21.618 27.229 1.00 89.20 C +ATOM 2337 CD2 TYR A 657 -1.701 19.758 28.654 1.00 88.51 C +ATOM 2338 CE1 TYR A 657 -1.392 22.444 28.052 1.00 91.56 C +ATOM 2339 CE2 TYR A 657 -0.954 20.583 29.500 1.00 89.68 C +ATOM 2340 CZ TYR A 657 -0.806 21.927 29.198 1.00 97.01 C +ATOM 2341 OH TYR A 657 -0.071 22.743 30.030 1.00 97.76 O +ATOM 2342 N LEU A 658 -0.229 17.761 25.941 1.00 80.04 N +ATOM 2343 CA LEU A 658 1.136 17.625 26.423 1.00 78.80 C +ATOM 2344 C LEU A 658 2.216 17.969 25.377 1.00 83.42 C +ATOM 2345 O LEU A 658 3.184 18.636 25.745 1.00 83.92 O +ATOM 2346 CB LEU A 658 1.349 16.242 27.070 1.00 78.17 C +ATOM 2347 CG LEU A 658 0.639 15.943 28.455 1.00 80.95 C +ATOM 2348 CD1 LEU A 658 1.200 16.772 29.615 1.00 80.17 C +ATOM 2349 CD2 LEU A 658 -0.881 16.088 28.391 1.00 80.71 C +ATOM 2350 N VAL A 659 2.029 17.640 24.095 1.00 78.92 N +ATOM 2351 CA VAL A 659 3.065 18.011 23.131 1.00 78.94 C +ATOM 2352 C VAL A 659 2.790 19.420 22.470 1.00 86.94 C +ATOM 2353 O VAL A 659 3.667 19.943 21.765 1.00 86.79 O +ATOM 2354 CB VAL A 659 3.324 16.867 22.103 1.00 81.24 C +ATOM 2355 CG1 VAL A 659 2.265 16.817 21.017 1.00 80.69 C +ATOM 2356 CG2 VAL A 659 4.721 16.943 21.503 1.00 80.71 C +ATOM 2357 N SER A 660 1.603 20.032 22.756 1.00 85.47 N +ATOM 2358 CA SER A 660 1.084 21.320 22.225 1.00 86.08 C +ATOM 2359 C SER A 660 2.095 22.496 22.144 1.00 91.73 C +ATOM 2360 O SER A 660 2.114 23.203 21.126 1.00 90.58 O +ATOM 2361 CB SER A 660 -0.155 21.761 23.006 1.00 88.70 C +ATOM 2362 OG SER A 660 -0.501 23.126 22.831 1.00 95.56 O +ATOM 2363 N LYS A 661 2.886 22.718 23.226 1.00 89.92 N +ATOM 2364 CA LYS A 661 3.879 23.799 23.356 1.00 89.86 C +ATOM 2365 C LYS A 661 4.980 23.730 22.306 1.00 93.47 C +ATOM 2366 O LYS A 661 5.415 24.770 21.805 1.00 94.44 O +ATOM 2367 CB LYS A 661 4.519 23.790 24.761 1.00 93.00 C +ATOM 2368 CG LYS A 661 3.613 24.324 25.874 1.00113.30 C +ATOM 2369 CD LYS A 661 4.352 24.477 27.219 1.00126.32 C +ATOM 2370 CE LYS A 661 4.459 23.195 28.024 1.00135.42 C +ATOM 2371 NZ LYS A 661 5.217 23.390 29.291 1.00140.23 N1+ +ATOM 2372 N ASP A 662 5.442 22.504 21.996 1.00 88.25 N +ATOM 2373 CA ASP A 662 6.515 22.223 21.041 1.00 86.87 C +ATOM 2374 C ASP A 662 6.026 22.128 19.590 1.00 87.44 C +ATOM 2375 O ASP A 662 6.846 22.000 18.679 1.00 87.55 O +ATOM 2376 CB ASP A 662 7.274 20.944 21.460 1.00 88.90 C +ATOM 2377 CG ASP A 662 7.823 20.990 22.880 1.00103.02 C +ATOM 2378 OD1 ASP A 662 8.548 21.958 23.208 1.00105.17 O +ATOM 2379 OD2 ASP A 662 7.527 20.059 23.664 1.00108.09 O1- +ATOM 2380 N LEU A 663 4.706 22.211 19.372 1.00 80.52 N +ATOM 2381 CA LEU A 663 4.113 22.106 18.044 1.00 78.55 C +ATOM 2382 C LEU A 663 4.011 23.451 17.323 1.00 81.53 C +ATOM 2383 O LEU A 663 3.673 24.452 17.965 1.00 81.02 O +ATOM 2384 CB LEU A 663 2.722 21.444 18.126 1.00 77.75 C +ATOM 2385 CG LEU A 663 2.680 19.947 18.446 1.00 80.68 C +ATOM 2386 CD1 LEU A 663 1.291 19.513 18.725 1.00 80.22 C +ATOM 2387 CD2 LEU A 663 3.198 19.119 17.310 1.00 80.91 C +ATOM 2388 N PRO A 664 4.260 23.500 15.983 1.00 77.78 N +ATOM 2389 CA PRO A 664 4.076 24.768 15.246 1.00 77.08 C +ATOM 2390 C PRO A 664 2.612 25.175 15.313 1.00 81.57 C +ATOM 2391 O PRO A 664 1.747 24.296 15.334 1.00 80.98 O +ATOM 2392 CB PRO A 664 4.457 24.400 13.802 1.00 78.55 C +ATOM 2393 CG PRO A 664 5.238 23.138 13.904 1.00 83.45 C +ATOM 2394 CD PRO A 664 4.644 22.407 15.064 1.00 79.41 C +ATOM 2395 N LYS A 665 2.333 26.485 15.397 1.00 78.57 N +ATOM 2396 CA LYS A 665 0.957 26.985 15.475 1.00 78.35 C +ATOM 2397 C LYS A 665 0.348 27.208 14.090 1.00 80.61 C +ATOM 2398 O LYS A 665 1.069 27.147 13.091 1.00 79.65 O +ATOM 2399 CB LYS A 665 0.872 28.246 16.356 1.00 81.24 C +ATOM 2400 CG LYS A 665 1.403 28.027 17.766 1.00 99.04 C +ATOM 2401 CD LYS A 665 0.763 28.965 18.781 1.00110.57 C +ATOM 2402 CE LYS A 665 1.039 28.526 20.202 1.00120.65 C +ATOM 2403 NZ LYS A 665 0.550 29.527 21.188 1.00127.07 N1+ +ATOM 2404 N HIS A 666 -0.985 27.442 14.037 1.00 76.60 N +ATOM 2405 CA HIS A 666 -1.770 27.704 12.820 1.00 76.75 C +ATOM 2406 C HIS A 666 -1.683 26.563 11.798 1.00 75.87 C +ATOM 2407 O HIS A 666 -1.532 26.796 10.591 1.00 75.58 O +ATOM 2408 CB HIS A 666 -1.416 29.072 12.192 1.00 78.87 C +ATOM 2409 CG HIS A 666 -1.205 30.146 13.214 1.00 83.12 C +ATOM 2410 CD2 HIS A 666 -0.058 30.748 13.614 1.00 85.10 C +ATOM 2411 ND1 HIS A 666 -2.254 30.610 13.996 1.00 85.21 N +ATOM 2412 CE1 HIS A 666 -1.719 31.494 14.819 1.00 84.73 C +ATOM 2413 NE2 HIS A 666 -0.399 31.609 14.629 1.00 85.10 N +ATOM 2414 N CYS A 667 -1.786 25.322 12.302 1.00 67.71 N +ATOM 2415 CA CYS A 667 -1.779 24.092 11.507 1.00 64.57 C +ATOM 2416 C CYS A 667 -3.100 23.375 11.775 1.00 63.29 C +ATOM 2417 O CYS A 667 -3.882 23.814 12.623 1.00 61.66 O +ATOM 2418 CB CYS A 667 -0.596 23.212 11.906 1.00 64.55 C +ATOM 2419 SG CYS A 667 1.023 23.854 11.417 1.00 68.43 S +ATOM 2420 N LEU A 668 -3.338 22.260 11.081 1.00 58.95 N +ATOM 2421 CA LEU A 668 -4.458 21.372 11.394 1.00 58.35 C +ATOM 2422 C LEU A 668 -3.817 20.110 12.000 1.00 59.14 C +ATOM 2423 O LEU A 668 -2.855 19.585 11.434 1.00 57.28 O +ATOM 2424 CB LEU A 668 -5.374 21.061 10.199 1.00 58.26 C +ATOM 2425 CG LEU A 668 -6.140 22.229 9.581 1.00 62.06 C +ATOM 2426 CD1 LEU A 668 -7.052 21.733 8.501 1.00 61.19 C +ATOM 2427 CD2 LEU A 668 -6.968 22.992 10.632 1.00 65.11 C +ATOM 2428 N TYR A 669 -4.293 19.691 13.183 1.00 54.72 N +ATOM 2429 CA TYR A 669 -3.710 18.593 13.951 1.00 53.68 C +ATOM 2430 C TYR A 669 -4.559 17.357 13.999 1.00 53.02 C +ATOM 2431 O TYR A 669 -5.773 17.442 14.218 1.00 51.57 O +ATOM 2432 CB TYR A 669 -3.379 19.053 15.397 1.00 55.99 C +ATOM 2433 CG TYR A 669 -2.698 20.399 15.451 1.00 59.03 C +ATOM 2434 CD1 TYR A 669 -1.318 20.508 15.313 1.00 60.99 C +ATOM 2435 CD2 TYR A 669 -3.442 21.574 15.543 1.00 60.00 C +ATOM 2436 CE1 TYR A 669 -0.691 21.755 15.291 1.00 61.97 C +ATOM 2437 CE2 TYR A 669 -2.829 22.822 15.505 1.00 60.64 C +ATOM 2438 CZ TYR A 669 -1.454 22.908 15.379 1.00 68.62 C +ATOM 2439 OH TYR A 669 -0.859 24.142 15.379 1.00 71.04 O +ATOM 2440 N THR A 670 -3.883 16.195 13.878 1.00 47.46 N +ATOM 2441 CA THR A 670 -4.467 14.856 13.954 1.00 45.70 C +ATOM 2442 C THR A 670 -3.597 13.988 14.856 1.00 45.93 C +ATOM 2443 O THR A 670 -2.391 13.868 14.645 1.00 44.41 O +ATOM 2444 CB THR A 670 -4.677 14.273 12.533 1.00 57.40 C +ATOM 2445 CG2 THR A 670 -5.261 12.846 12.532 1.00 53.30 C +ATOM 2446 OG1 THR A 670 -5.541 15.151 11.811 1.00 57.89 O +ATOM 2447 N ARG A 671 -4.222 13.379 15.857 1.00 41.84 N +ATOM 2448 CA ARG A 671 -3.557 12.517 16.809 1.00 41.41 C +ATOM 2449 C ARG A 671 -3.693 11.036 16.422 1.00 46.60 C +ATOM 2450 O ARG A 671 -4.804 10.514 16.400 1.00 45.44 O +ATOM 2451 CB ARG A 671 -4.162 12.769 18.195 1.00 39.81 C +ATOM 2452 CG ARG A 671 -3.556 11.958 19.297 1.00 45.32 C +ATOM 2453 CD ARG A 671 -4.083 12.539 20.571 1.00 56.54 C +ATOM 2454 NE ARG A 671 -3.175 12.306 21.677 1.00 55.80 N +ATOM 2455 CZ ARG A 671 -3.318 11.278 22.479 1.00 65.32 C +ATOM 2456 NH1 ARG A 671 -4.315 10.421 22.296 1.00 62.11 N1+ +ATOM 2457 NH2 ARG A 671 -2.477 11.088 23.472 1.00 46.93 N +ATOM 2458 N LEU A 672 -2.569 10.369 16.141 1.00 44.76 N +ATOM 2459 CA LEU A 672 -2.551 8.945 15.829 1.00 45.98 C +ATOM 2460 C LEU A 672 -2.018 8.163 17.011 1.00 49.79 C +ATOM 2461 O LEU A 672 -0.796 7.944 17.136 1.00 50.23 O +ATOM 2462 CB LEU A 672 -1.734 8.593 14.574 1.00 46.95 C +ATOM 2463 CG LEU A 672 -1.997 9.336 13.256 1.00 52.89 C +ATOM 2464 CD1 LEU A 672 -1.263 8.637 12.158 1.00 53.23 C +ATOM 2465 CD2 LEU A 672 -3.480 9.382 12.913 1.00 54.39 C +ATOM 2466 N SER A 673 -2.933 7.776 17.897 1.00 45.73 N +ATOM 2467 CA SER A 673 -2.610 6.946 19.057 1.00 45.63 C +ATOM 2468 C SER A 673 -2.720 5.459 18.635 1.00 50.38 C +ATOM 2469 O SER A 673 -3.031 5.180 17.477 1.00 50.58 O +ATOM 2470 CB SER A 673 -3.521 7.292 20.234 1.00 47.07 C +ATOM 2471 OG SER A 673 -4.880 7.065 19.915 1.00 53.28 O +ATOM 2472 N SER A 674 -2.404 4.518 19.536 1.00 47.29 N +ATOM 2473 CA SER A 674 -2.449 3.074 19.283 1.00 47.13 C +ATOM 2474 C SER A 674 -1.572 2.630 18.091 1.00 50.33 C +ATOM 2475 O SER A 674 -1.943 1.703 17.361 1.00 50.29 O +ATOM 2476 CB SER A 674 -3.897 2.590 19.136 1.00 49.74 C +ATOM 2477 OG SER A 674 -4.598 2.757 20.356 1.00 57.34 O +ATOM 2478 N LEU A 675 -0.386 3.245 17.927 1.00 44.77 N +ATOM 2479 CA LEU A 675 0.517 2.900 16.828 1.00 44.17 C +ATOM 2480 C LEU A 675 0.917 1.427 16.779 1.00 50.62 C +ATOM 2481 O LEU A 675 1.143 0.920 15.697 1.00 50.50 O +ATOM 2482 CB LEU A 675 1.762 3.799 16.786 1.00 43.72 C +ATOM 2483 CG LEU A 675 1.533 5.262 16.344 1.00 46.21 C +ATOM 2484 CD1 LEU A 675 2.828 6.009 16.349 1.00 44.50 C +ATOM 2485 CD2 LEU A 675 0.894 5.339 14.962 1.00 48.46 C +ATOM 2486 N GLN A 676 0.975 0.729 17.930 1.00 49.51 N +ATOM 2487 CA GLN A 676 1.308 -0.707 18.009 1.00 49.19 C +ATOM 2488 C GLN A 676 0.259 -1.617 17.295 1.00 54.61 C +ATOM 2489 O GLN A 676 0.533 -2.785 17.043 1.00 55.09 O +ATOM 2490 CB GLN A 676 1.517 -1.135 19.475 1.00 49.41 C +ATOM 2491 CG GLN A 676 0.235 -1.302 20.302 1.00 34.88 C +ATOM 2492 CD GLN A 676 -0.421 -0.042 20.813 1.00 53.71 C +ATOM 2493 NE2 GLN A 676 -1.440 -0.184 21.640 1.00 41.62 N +ATOM 2494 OE1 GLN A 676 -0.034 1.072 20.500 1.00 54.77 O +ATOM 2495 N LYS A 677 -0.921 -1.070 16.967 1.00 51.30 N +ATOM 2496 CA LYS A 677 -1.995 -1.778 16.272 1.00 51.28 C +ATOM 2497 C LYS A 677 -1.816 -1.761 14.748 1.00 59.60 C +ATOM 2498 O LYS A 677 -2.516 -2.479 14.043 1.00 62.23 O +ATOM 2499 CB LYS A 677 -3.362 -1.232 16.707 1.00 52.39 C +ATOM 2500 CG LYS A 677 -3.710 -1.738 18.094 1.00 51.24 C +ATOM 2501 CD LYS A 677 -4.915 -1.086 18.705 1.00 61.39 C +ATOM 2502 CE LYS A 677 -4.855 -1.146 20.222 1.00 73.90 C +ATOM 2503 NZ LYS A 677 -4.571 -2.515 20.759 1.00 70.59 N1+ +ATOM 2504 N LEU A 678 -0.841 -0.998 14.252 1.00 56.95 N +ATOM 2505 CA LEU A 678 -0.502 -0.891 12.838 1.00 58.27 C +ATOM 2506 C LEU A 678 0.246 -2.161 12.386 1.00 66.02 C +ATOM 2507 O LEU A 678 1.362 -2.428 12.841 1.00 65.65 O +ATOM 2508 CB LEU A 678 0.350 0.382 12.623 1.00 58.32 C +ATOM 2509 CG LEU A 678 0.514 0.917 11.218 1.00 63.22 C +ATOM 2510 CD1 LEU A 678 -0.756 1.637 10.737 1.00 63.44 C +ATOM 2511 CD2 LEU A 678 1.712 1.838 11.147 1.00 62.94 C +ATOM 2512 N LYS A 679 -0.400 -2.961 11.515 1.00 65.29 N +ATOM 2513 CA LYS A 679 0.172 -4.207 10.987 1.00 65.73 C +ATOM 2514 C LYS A 679 0.949 -3.963 9.688 1.00 73.17 C +ATOM 2515 O LYS A 679 1.984 -4.599 9.448 1.00 74.08 O +ATOM 2516 CB LYS A 679 -0.930 -5.265 10.780 1.00 67.49 C +ATOM 2517 CG LYS A 679 -1.344 -6.000 12.072 1.00 75.10 C +ATOM 2518 CD LYS A 679 -2.736 -5.579 12.558 1.00 80.37 C +ATOM 2519 CE LYS A 679 -2.972 -5.856 14.032 1.00 82.87 C +ATOM 2520 NZ LYS A 679 -3.863 -4.831 14.678 1.00 69.84 N1+ +ATOM 2521 N GLU A 680 0.454 -3.011 8.872 1.00 69.89 N +ATOM 2522 CA GLU A 680 0.973 -2.590 7.567 1.00 69.47 C +ATOM 2523 C GLU A 680 1.747 -1.238 7.656 1.00 73.07 C +ATOM 2524 O GLU A 680 2.046 -0.756 8.753 1.00 73.35 O +ATOM 2525 CB GLU A 680 -0.237 -2.460 6.604 1.00 70.94 C +ATOM 2526 CG GLU A 680 -1.201 -1.338 6.980 1.00 85.58 C +ATOM 2527 CD GLU A 680 -2.683 -1.644 6.903 1.00119.08 C +ATOM 2528 OE1 GLU A 680 -3.297 -1.339 5.855 1.00124.63 O +ATOM 2529 OE2 GLU A 680 -3.245 -2.113 7.920 1.00115.38 O1- +ATOM 2530 N HIS A 681 2.045 -0.624 6.495 1.00 67.48 N +ATOM 2531 CA HIS A 681 2.665 0.683 6.414 1.00 66.54 C +ATOM 2532 C HIS A 681 1.616 1.763 6.700 1.00 66.68 C +ATOM 2533 O HIS A 681 0.431 1.580 6.404 1.00 65.63 O +ATOM 2534 CB HIS A 681 3.252 0.892 5.021 1.00 68.36 C +ATOM 2535 CG HIS A 681 4.632 0.332 4.860 1.00 72.95 C +ATOM 2536 CD2 HIS A 681 5.562 0.022 5.799 1.00 75.45 C +ATOM 2537 ND1 HIS A 681 5.159 0.069 3.607 1.00 75.08 N +ATOM 2538 CE1 HIS A 681 6.384 -0.391 3.823 1.00 74.70 C +ATOM 2539 NE2 HIS A 681 6.672 -0.436 5.125 1.00 75.08 N +ATOM 2540 N LEU A 682 2.044 2.879 7.289 1.00 60.59 N +ATOM 2541 CA LEU A 682 1.135 3.973 7.566 1.00 60.43 C +ATOM 2542 C LEU A 682 0.933 4.787 6.284 1.00 64.27 C +ATOM 2543 O LEU A 682 1.773 5.611 5.894 1.00 62.72 O +ATOM 2544 CB LEU A 682 1.585 4.831 8.765 1.00 60.39 C +ATOM 2545 CG LEU A 682 0.759 6.103 9.111 1.00 65.30 C +ATOM 2546 CD1 LEU A 682 -0.728 5.830 9.238 1.00 64.65 C +ATOM 2547 CD2 LEU A 682 1.261 6.709 10.383 1.00 68.96 C +ATOM 2548 N VAL A 683 -0.183 4.479 5.618 1.00 61.43 N +ATOM 2549 CA VAL A 683 -0.636 5.067 4.364 1.00 61.35 C +ATOM 2550 C VAL A 683 -1.896 5.885 4.650 1.00 65.27 C +ATOM 2551 O VAL A 683 -2.787 5.416 5.351 1.00 64.76 O +ATOM 2552 CB VAL A 683 -0.861 3.959 3.285 1.00 65.44 C +ATOM 2553 CG1 VAL A 683 -1.469 4.534 2.007 1.00 65.44 C +ATOM 2554 CG2 VAL A 683 0.442 3.222 2.964 1.00 65.22 C +ATOM 2555 N PHE A 684 -1.955 7.114 4.136 1.00 62.58 N +ATOM 2556 CA PHE A 684 -3.111 8.008 4.296 1.00 63.02 C +ATOM 2557 C PHE A 684 -3.136 9.009 3.165 1.00 68.69 C +ATOM 2558 O PHE A 684 -2.203 9.054 2.355 1.00 66.70 O +ATOM 2559 CB PHE A 684 -3.159 8.698 5.684 1.00 64.42 C +ATOM 2560 CG PHE A 684 -1.930 9.508 6.052 1.00 65.57 C +ATOM 2561 CD1 PHE A 684 -0.744 8.877 6.414 1.00 68.48 C +ATOM 2562 CD2 PHE A 684 -1.973 10.901 6.078 1.00 66.61 C +ATOM 2563 CE1 PHE A 684 0.388 9.616 6.734 1.00 69.24 C +ATOM 2564 CE2 PHE A 684 -0.833 11.644 6.410 1.00 69.95 C +ATOM 2565 CZ PHE A 684 0.337 10.995 6.734 1.00 68.60 C +ATOM 2566 N THR A 685 -4.219 9.798 3.106 1.00 68.42 N +ATOM 2567 CA THR A 685 -4.462 10.768 2.051 1.00 69.91 C +ATOM 2568 C THR A 685 -4.448 12.201 2.563 1.00 74.98 C +ATOM 2569 O THR A 685 -5.030 12.514 3.600 1.00 74.02 O +ATOM 2570 CB THR A 685 -5.790 10.400 1.310 1.00 79.71 C +ATOM 2571 CG2 THR A 685 -6.057 11.252 0.096 1.00 78.37 C +ATOM 2572 OG1 THR A 685 -5.732 9.042 0.890 1.00 79.40 O +ATOM 2573 N VAL A 686 -3.798 13.067 1.795 1.00 73.67 N +ATOM 2574 CA VAL A 686 -3.774 14.504 2.025 1.00 74.39 C +ATOM 2575 C VAL A 686 -4.691 15.069 0.936 1.00 80.00 C +ATOM 2576 O VAL A 686 -4.369 14.971 -0.255 1.00 78.58 O +ATOM 2577 CB VAL A 686 -2.343 15.105 1.989 1.00 78.32 C +ATOM 2578 CG1 VAL A 686 -2.382 16.626 2.155 1.00 78.20 C +ATOM 2579 CG2 VAL A 686 -1.449 14.464 3.057 1.00 77.93 C +ATOM 2580 N CYS A 687 -5.864 15.579 1.354 1.00 78.59 N +ATOM 2581 CA CYS A 687 -6.900 16.148 0.492 1.00 79.26 C +ATOM 2582 C CYS A 687 -6.796 17.639 0.374 1.00 85.60 C +ATOM 2583 O CYS A 687 -6.519 18.326 1.359 1.00 84.70 O +ATOM 2584 CB CYS A 687 -8.286 15.744 0.968 1.00 79.56 C +ATOM 2585 SG CYS A 687 -8.631 13.983 0.808 1.00 83.62 S +ATOM 2586 N LEU A 688 -7.097 18.145 -0.830 1.00 84.82 N +ATOM 2587 CA LEU A 688 -7.077 19.565 -1.134 1.00 85.54 C +ATOM 2588 C LEU A 688 -8.369 20.020 -1.815 1.00 93.84 C +ATOM 2589 O LEU A 688 -8.732 19.503 -2.870 1.00 92.90 O +ATOM 2590 CB LEU A 688 -5.833 19.922 -1.974 1.00 85.06 C +ATOM 2591 CG LEU A 688 -5.524 21.407 -2.178 1.00 89.07 C +ATOM 2592 CD1 LEU A 688 -5.137 22.095 -0.866 1.00 88.95 C +ATOM 2593 CD2 LEU A 688 -4.425 21.574 -3.203 1.00 90.42 C +ATOM 2594 N SER A 689 -9.056 20.981 -1.181 1.00 94.47 N +ATOM 2595 CA SER A 689 -10.261 21.656 -1.662 1.00 96.08 C +ATOM 2596 C SER A 689 -9.850 23.100 -1.968 1.00104.27 C +ATOM 2597 O SER A 689 -9.431 23.817 -1.064 1.00103.59 O +ATOM 2598 CB SER A 689 -11.360 21.636 -0.601 1.00 99.88 C +ATOM 2599 OG SER A 689 -11.947 20.352 -0.471 1.00110.44 O +ATOM 2600 N TYR A 690 -9.914 23.507 -3.240 1.00104.36 N +ATOM 2601 CA TYR A 690 -9.508 24.856 -3.632 1.00105.77 C +ATOM 2602 C TYR A 690 -10.510 25.533 -4.559 1.00113.47 C +ATOM 2603 O TYR A 690 -11.433 24.888 -5.058 1.00113.15 O +ATOM 2604 CB TYR A 690 -8.076 24.895 -4.203 1.00106.79 C +ATOM 2605 CG TYR A 690 -7.773 23.944 -5.338 1.00108.57 C +ATOM 2606 CD1 TYR A 690 -7.644 22.576 -5.114 1.00110.70 C +ATOM 2607 CD2 TYR A 690 -7.493 24.422 -6.614 1.00109.23 C +ATOM 2608 CE1 TYR A 690 -7.321 21.700 -6.149 1.00111.51 C +ATOM 2609 CE2 TYR A 690 -7.153 23.559 -7.654 1.00110.02 C +ATOM 2610 CZ TYR A 690 -7.051 22.199 -7.414 1.00116.52 C +ATOM 2611 OH TYR A 690 -6.712 21.350 -8.445 1.00115.29 O +ATOM 2612 N GLN A 691 -10.382 26.864 -4.701 1.00112.23 N +ATOM 2613 CA GLN A 691 -11.289 27.681 -5.499 1.00112.74 C +ATOM 2614 C GLN A 691 -10.528 28.796 -6.206 1.00117.57 C +ATOM 2615 O GLN A 691 -9.855 29.603 -5.557 1.00116.16 O +ATOM 2616 CB GLN A 691 -12.395 28.251 -4.599 1.00114.15 C +ATOM 2617 CG GLN A 691 -13.681 28.581 -5.326 1.00129.90 C +ATOM 2618 CD GLN A 691 -14.644 29.237 -4.379 1.00147.58 C +ATOM 2619 NE2 GLN A 691 -14.654 30.560 -4.377 1.00138.32 N +ATOM 2620 OE1 GLN A 691 -15.353 28.572 -3.613 1.00143.23 O +ATOM 2621 N TYR A 692 -10.617 28.815 -7.547 1.00116.22 N +ATOM 2622 CA TYR A 692 -9.964 29.814 -8.395 1.00116.84 C +ATOM 2623 C TYR A 692 -10.677 31.182 -8.305 1.00123.51 C +ATOM 2624 O TYR A 692 -11.859 31.225 -7.930 1.00123.28 O +ATOM 2625 CB TYR A 692 -9.883 29.312 -9.846 1.00117.31 C +ATOM 2626 CG TYR A 692 -8.711 28.391 -10.111 1.00118.22 C +ATOM 2627 CD1 TYR A 692 -7.464 28.901 -10.461 1.00120.02 C +ATOM 2628 CD2 TYR A 692 -8.854 27.008 -10.041 1.00118.76 C +ATOM 2629 CE1 TYR A 692 -6.386 28.059 -10.729 1.00120.61 C +ATOM 2630 CE2 TYR A 692 -7.779 26.155 -10.297 1.00119.45 C +ATOM 2631 CZ TYR A 692 -6.546 26.685 -10.640 1.00125.94 C +ATOM 2632 OH TYR A 692 -5.478 25.858 -10.894 1.00125.72 O +ATOM 2633 N SER A 693 -9.954 32.296 -8.613 1.00121.34 N +ATOM 2634 CA SER A 693 -10.536 33.648 -8.573 1.00121.64 C +ATOM 2635 C SER A 693 -11.625 33.822 -9.642 1.00126.58 C +ATOM 2636 O SER A 693 -11.416 33.460 -10.808 1.00126.00 O +ATOM 2637 CB SER A 693 -9.463 34.722 -8.721 1.00124.81 C +ATOM 2638 OG SER A 693 -9.961 35.984 -8.307 1.00132.07 O +ATOM 2639 N GLY A 694 -12.783 34.326 -9.208 1.00123.87 N +ATOM 2640 CA GLY A 694 -13.959 34.538 -10.047 1.00123.95 C +ATOM 2641 C GLY A 694 -14.910 33.356 -10.037 1.00128.48 C +ATOM 2642 O GLY A 694 -16.091 33.514 -9.714 1.00127.94 O +ATOM 2643 N LEU A 695 -14.385 32.158 -10.378 1.00125.82 N +ATOM 2644 CA LEU A 695 -15.089 30.867 -10.447 1.00125.86 C +ATOM 2645 C LEU A 695 -15.850 30.503 -9.158 1.00129.49 C +ATOM 2646 O LEU A 695 -15.401 30.817 -8.058 1.00128.83 O +ATOM 2647 CB LEU A 695 -14.114 29.739 -10.816 1.00126.02 C +ATOM 2648 CG LEU A 695 -13.717 29.609 -12.279 1.00130.91 C +ATOM 2649 CD1 LEU A 695 -12.358 30.220 -12.527 1.00131.09 C +ATOM 2650 CD2 LEU A 695 -13.726 28.160 -12.692 1.00133.30 C +ATOM 2651 N GLU A 696 -17.003 29.826 -9.324 1.00125.94 N +ATOM 2652 CA GLU A 696 -17.896 29.378 -8.249 1.00125.52 C +ATOM 2653 C GLU A 696 -17.515 27.977 -7.768 1.00127.80 C +ATOM 2654 O GLU A 696 -17.666 27.668 -6.587 1.00127.39 O +ATOM 2655 CB GLU A 696 -19.356 29.317 -8.741 1.00127.13 C +ATOM 2656 CG GLU A 696 -19.909 30.567 -9.403 1.00139.71 C +ATOM 2657 CD GLU A 696 -21.109 30.275 -10.287 1.00164.63 C +ATOM 2658 OE1 GLU A 696 -22.247 30.562 -9.856 1.00165.69 O +ATOM 2659 OE2 GLU A 696 -20.912 29.721 -11.394 1.00156.44 O1- +ATOM 2660 N ASP A 697 -17.093 27.110 -8.712 1.00122.70 N +ATOM 2661 CA ASP A 697 -16.751 25.715 -8.472 1.00121.36 C +ATOM 2662 C ASP A 697 -15.541 25.508 -7.568 1.00122.10 C +ATOM 2663 O ASP A 697 -14.548 26.240 -7.652 1.00122.00 O +ATOM 2664 CB ASP A 697 -16.569 24.958 -9.797 1.00123.09 C +ATOM 2665 CG ASP A 697 -17.858 24.620 -10.515 1.00132.20 C +ATOM 2666 OD1 ASP A 697 -18.747 23.994 -9.884 1.00132.29 O +ATOM 2667 OD2 ASP A 697 -17.919 24.826 -11.745 1.00137.66 O1- +ATOM 2668 N THR A 698 -15.641 24.489 -6.700 1.00115.14 N +ATOM 2669 CA THR A 698 -14.572 24.068 -5.801 1.00112.88 C +ATOM 2670 C THR A 698 -13.885 22.856 -6.438 1.00111.98 C +ATOM 2671 O THR A 698 -14.539 21.849 -6.725 1.00111.22 O +ATOM 2672 CB THR A 698 -15.092 23.810 -4.377 1.00119.08 C +ATOM 2673 CG2 THR A 698 -15.547 25.087 -3.677 1.00117.12 C +ATOM 2674 OG1 THR A 698 -16.163 22.869 -4.424 1.00118.92 O +ATOM 2675 N VAL A 699 -12.585 22.998 -6.734 1.00105.26 N +ATOM 2676 CA VAL A 699 -11.761 21.955 -7.346 1.00103.64 C +ATOM 2677 C VAL A 699 -11.197 21.082 -6.223 1.00103.31 C +ATOM 2678 O VAL A 699 -10.883 21.588 -5.142 1.00102.68 O +ATOM 2679 CB VAL A 699 -10.648 22.535 -8.267 1.00107.73 C +ATOM 2680 CG1 VAL A 699 -10.081 21.459 -9.197 1.00107.48 C +ATOM 2681 CG2 VAL A 699 -11.159 23.726 -9.080 1.00107.64 C +ATOM 2682 N GLU A 700 -11.118 19.767 -6.464 1.00 96.77 N +ATOM 2683 CA GLU A 700 -10.615 18.812 -5.480 1.00 95.12 C +ATOM 2684 C GLU A 700 -9.436 18.013 -6.013 1.00 96.34 C +ATOM 2685 O GLU A 700 -9.439 17.608 -7.177 1.00 96.86 O +ATOM 2686 CB GLU A 700 -11.732 17.877 -4.981 1.00 96.33 C +ATOM 2687 CG GLU A 700 -12.824 18.601 -4.205 1.00107.77 C +ATOM 2688 CD GLU A 700 -13.474 17.846 -3.062 1.00135.14 C +ATOM 2689 OE1 GLU A 700 -14.706 17.992 -2.889 1.00124.47 O +ATOM 2690 OE2 GLU A 700 -12.751 17.156 -2.305 1.00135.92 O1- +ATOM 2691 N ASP A 701 -8.414 17.817 -5.169 1.00 89.41 N +ATOM 2692 CA ASP A 701 -7.243 17.000 -5.491 1.00 87.61 C +ATOM 2693 C ASP A 701 -6.856 16.197 -4.239 1.00 89.64 C +ATOM 2694 O ASP A 701 -7.378 16.448 -3.149 1.00 88.74 O +ATOM 2695 CB ASP A 701 -6.066 17.839 -6.059 1.00 88.68 C +ATOM 2696 CG ASP A 701 -4.997 17.076 -6.862 1.00 92.91 C +ATOM 2697 OD1 ASP A 701 -5.091 15.833 -6.961 1.00 92.36 O +ATOM 2698 OD2 ASP A 701 -4.070 17.728 -7.391 1.00 96.77 O1- +ATOM 2699 N LYS A 702 -6.020 15.175 -4.419 1.00 84.80 N +ATOM 2700 CA LYS A 702 -5.546 14.315 -3.349 1.00 83.71 C +ATOM 2701 C LYS A 702 -4.231 13.648 -3.718 1.00 85.35 C +ATOM 2702 O LYS A 702 -3.929 13.449 -4.893 1.00 84.38 O +ATOM 2703 CB LYS A 702 -6.623 13.313 -2.875 1.00 86.19 C +ATOM 2704 CG LYS A 702 -6.844 12.060 -3.725 1.00101.75 C +ATOM 2705 CD LYS A 702 -8.022 11.265 -3.166 1.00111.32 C +ATOM 2706 CE LYS A 702 -8.225 9.931 -3.845 1.00121.30 C +ATOM 2707 NZ LYS A 702 -9.129 9.056 -3.053 1.00130.05 N1+ +ATOM 2708 N GLN A 703 -3.436 13.365 -2.700 1.00 81.44 N +ATOM 2709 CA GLN A 703 -2.141 12.713 -2.796 1.00 81.01 C +ATOM 2710 C GLN A 703 -2.062 11.699 -1.656 1.00 83.83 C +ATOM 2711 O GLN A 703 -2.391 12.017 -0.510 1.00 83.27 O +ATOM 2712 CB GLN A 703 -1.001 13.744 -2.683 1.00 82.20 C +ATOM 2713 CG GLN A 703 -0.112 13.838 -3.915 1.00100.78 C +ATOM 2714 CD GLN A 703 0.867 14.988 -3.823 1.00121.58 C +ATOM 2715 NE2 GLN A 703 1.964 14.784 -3.107 1.00115.26 N +ATOM 2716 OE1 GLN A 703 0.669 16.058 -4.411 1.00115.37 O +ATOM 2717 N GLU A 704 -1.680 10.467 -1.997 1.00 80.00 N +ATOM 2718 CA GLU A 704 -1.498 9.390 -1.041 1.00 79.23 C +ATOM 2719 C GLU A 704 -0.081 9.516 -0.522 1.00 80.71 C +ATOM 2720 O GLU A 704 0.835 9.844 -1.289 1.00 79.82 O +ATOM 2721 CB GLU A 704 -1.716 8.021 -1.694 1.00 80.72 C +ATOM 2722 CG GLU A 704 -2.252 6.989 -0.715 1.00 92.68 C +ATOM 2723 CD GLU A 704 -2.325 5.561 -1.220 1.00108.73 C +ATOM 2724 OE1 GLU A 704 -1.272 5.014 -1.622 1.00 90.91 O +ATOM 2725 OE2 GLU A 704 -3.417 4.957 -1.114 1.00103.22 O1- +ATOM 2726 N VAL A 705 0.085 9.317 0.796 1.00 75.53 N +ATOM 2727 CA VAL A 705 1.366 9.431 1.504 1.00 73.76 C +ATOM 2728 C VAL A 705 1.628 8.099 2.232 1.00 72.67 C +ATOM 2729 O VAL A 705 0.713 7.551 2.843 1.00 70.21 O +ATOM 2730 CB VAL A 705 1.294 10.647 2.491 1.00 78.37 C +ATOM 2731 CG1 VAL A 705 2.504 10.729 3.404 1.00 78.17 C +ATOM 2732 CG2 VAL A 705 1.116 11.967 1.745 1.00 78.57 C +ATOM 2733 N ASN A 706 2.858 7.566 2.127 1.00 68.18 N +ATOM 2734 CA ASN A 706 3.274 6.352 2.837 1.00 67.33 C +ATOM 2735 C ASN A 706 4.437 6.743 3.746 1.00 67.83 C +ATOM 2736 O ASN A 706 5.502 7.107 3.239 1.00 66.11 O +ATOM 2737 CB ASN A 706 3.678 5.224 1.874 1.00 69.47 C +ATOM 2738 CG ASN A 706 4.047 3.915 2.557 1.00 93.59 C +ATOM 2739 ND2 ASN A 706 3.554 2.813 2.031 1.00 87.54 N +ATOM 2740 OD1 ASN A 706 4.812 3.860 3.526 1.00 85.63 O +ATOM 2741 N VAL A 707 4.248 6.667 5.081 1.00 64.23 N +ATOM 2742 CA VAL A 707 5.325 7.077 6.005 1.00 63.69 C +ATOM 2743 C VAL A 707 5.988 5.876 6.763 1.00 66.85 C +ATOM 2744 O VAL A 707 6.763 6.092 7.700 1.00 68.59 O +ATOM 2745 CB VAL A 707 4.896 8.225 6.969 1.00 67.09 C +ATOM 2746 CG1 VAL A 707 4.640 9.530 6.210 1.00 66.58 C +ATOM 2747 CG2 VAL A 707 3.701 7.845 7.841 1.00 66.58 C +ATOM 2748 N GLY A 708 5.733 4.655 6.298 1.00 61.12 N +ATOM 2749 CA GLY A 708 6.289 3.420 6.854 1.00 59.92 C +ATOM 2750 C GLY A 708 5.630 3.010 8.154 1.00 61.53 C +ATOM 2751 O GLY A 708 4.432 3.231 8.336 1.00 61.07 O +ATOM 2752 N LYS A 709 6.411 2.425 9.079 1.00 56.35 N +ATOM 2753 CA LYS A 709 5.922 2.012 10.406 1.00 55.36 C +ATOM 2754 C LYS A 709 6.608 2.923 11.447 1.00 56.53 C +ATOM 2755 O LYS A 709 7.765 2.683 11.832 1.00 56.66 O +ATOM 2756 CB LYS A 709 6.182 0.516 10.650 1.00 58.68 C +ATOM 2757 CG LYS A 709 5.293 -0.387 9.796 1.00 77.85 C +ATOM 2758 CD LYS A 709 5.551 -1.853 10.081 1.00 90.95 C +ATOM 2759 CE LYS A 709 4.758 -2.725 9.142 1.00110.87 C +ATOM 2760 NZ LYS A 709 5.124 -4.161 9.262 1.00126.61 N1+ +ATOM 2761 N PRO A 710 5.967 4.054 11.825 1.00 50.58 N +ATOM 2762 CA PRO A 710 6.641 4.978 12.740 1.00 50.01 C +ATOM 2763 C PRO A 710 6.589 4.536 14.191 1.00 51.90 C +ATOM 2764 O PRO A 710 5.684 3.813 14.606 1.00 50.98 O +ATOM 2765 CB PRO A 710 5.903 6.307 12.508 1.00 51.88 C +ATOM 2766 CG PRO A 710 4.538 5.910 12.131 1.00 56.15 C +ATOM 2767 CD PRO A 710 4.610 4.543 11.483 1.00 51.57 C +ATOM 2768 N LEU A 711 7.589 4.982 14.955 1.00 47.06 N +ATOM 2769 CA LEU A 711 7.708 4.767 16.385 1.00 45.13 C +ATOM 2770 C LEU A 711 7.636 3.261 16.735 1.00 50.40 C +ATOM 2771 O LEU A 711 8.324 2.502 16.071 1.00 50.32 O +ATOM 2772 CB LEU A 711 6.693 5.670 17.141 1.00 43.81 C +ATOM 2773 CG LEU A 711 6.820 7.203 16.861 1.00 46.25 C +ATOM 2774 CD1 LEU A 711 5.733 8.012 17.600 1.00 45.55 C +ATOM 2775 CD2 LEU A 711 8.209 7.721 17.241 1.00 43.71 C +ATOM 2776 N ILE A 712 6.855 2.826 17.757 1.00 47.65 N +ATOM 2777 CA ILE A 712 6.781 1.423 18.214 1.00 45.95 C +ATOM 2778 C ILE A 712 6.242 0.437 17.140 1.00 52.27 C +ATOM 2779 O ILE A 712 6.428 -0.785 17.286 1.00 50.85 O +ATOM 2780 CB ILE A 712 6.001 1.307 19.569 1.00 46.96 C +ATOM 2781 CG1 ILE A 712 6.468 0.092 20.429 1.00 46.77 C +ATOM 2782 CG2 ILE A 712 4.500 1.313 19.381 1.00 44.61 C +ATOM 2783 CD1 ILE A 712 7.778 0.305 21.271 1.00 46.63 C +ATOM 2784 N ALA A 713 5.571 0.956 16.078 1.00 51.10 N +ATOM 2785 CA ALA A 713 5.033 0.133 14.978 1.00 50.77 C +ATOM 2786 C ALA A 713 6.161 -0.536 14.164 1.00 55.09 C +ATOM 2787 O ALA A 713 5.924 -1.577 13.556 1.00 55.55 O +ATOM 2788 CB ALA A 713 4.134 0.964 14.071 1.00 50.81 C +ATOM 2789 N LYS A 714 7.387 0.028 14.199 1.00 51.76 N +ATOM 2790 CA LYS A 714 8.544 -0.535 13.519 1.00 53.20 C +ATOM 2791 C LYS A 714 8.941 -1.914 14.077 1.00 61.62 C +ATOM 2792 O LYS A 714 9.561 -2.707 13.366 1.00 62.00 O +ATOM 2793 CB LYS A 714 9.735 0.430 13.574 1.00 56.43 C +ATOM 2794 CG LYS A 714 10.558 0.380 12.299 1.00 73.04 C +ATOM 2795 CD LYS A 714 11.937 0.983 12.480 1.00 91.46 C +ATOM 2796 CE LYS A 714 12.831 0.652 11.312 1.00105.81 C +ATOM 2797 NZ LYS A 714 14.270 0.780 11.662 1.00114.21 N1+ +ATOM 2798 N LEU A 715 8.564 -2.211 15.334 1.00 61.19 N +ATOM 2799 CA LEU A 715 8.897 -3.458 16.012 1.00 61.75 C +ATOM 2800 C LEU A 715 8.215 -4.686 15.399 1.00 71.88 C +ATOM 2801 O LEU A 715 8.950 -5.619 15.071 1.00 73.98 O +ATOM 2802 CB LEU A 715 8.679 -3.370 17.527 1.00 60.59 C +ATOM 2803 CG LEU A 715 9.924 -2.951 18.372 1.00 63.64 C +ATOM 2804 CD1 LEU A 715 10.638 -1.705 17.808 1.00 63.36 C +ATOM 2805 CD2 LEU A 715 9.552 -2.702 19.802 1.00 62.05 C +ATOM 2806 N ASP A 716 6.873 -4.689 15.183 1.00 69.24 N +ATOM 2807 CA ASP A 716 6.129 -5.830 14.601 1.00117.65 C +ATOM 2808 C ASP A 716 6.223 -7.105 15.463 1.00155.01 C +ATOM 2809 O ASP A 716 5.718 -8.165 15.084 1.00117.60 O +ATOM 2810 CB ASP A 716 6.552 -6.122 13.139 1.00119.58 C +ATOM 2811 CG ASP A 716 6.259 -5.007 12.159 1.00129.77 C +ATOM 2812 OD1 ASP A 716 5.087 -4.561 12.097 1.00130.53 O +ATOM 2813 OD2 ASP A 716 7.184 -4.624 11.405 1.00134.03 O1- +TER +HETATM 2814 CL2 CW5 A 801 15.314 1.954 26.733 1.00 49.70 CL +HETATM 2815 CL7 CW5 A 801 3.539 -2.497 22.491 1.00 48.34 CL +HETATM 2816 C1 CW5 A 801 7.306 -3.958 22.529 1.00 43.67 C +HETATM 2817 C2 CW5 A 801 6.177 -3.154 22.812 1.00 42.83 C +HETATM 2818 C3 CW5 A 801 4.957 -3.468 22.199 1.00 45.26 C +HETATM 2819 C4 CW5 A 801 4.893 -4.582 21.343 1.00 48.01 C +HETATM 2820 N5 CW5 A 801 6.001 -5.304 21.081 1.00 49.20 N +HETATM 2821 C6 CW5 A 801 7.196 -5.030 21.633 1.00 46.16 C +HETATM 2822 C8 CW5 A 801 3.689 -4.943 20.524 1.00 50.09 C +HETATM 2823 O9 CW5 A 801 2.832 -5.655 21.042 1.00 52.17 O +HETATM 2824 N10 CW5 A 801 3.625 -4.521 19.227 1.00 50.94 N +HETATM 2825 N11 CW5 A 801 8.599 -3.807 23.075 1.00 42.58 N +HETATM 2826 C12 CW5 A 801 11.075 -2.153 25.058 1.00 43.57 C +HETATM 2827 C13 CW5 A 801 12.205 -1.473 24.669 1.00 46.12 C +HETATM 2828 N14 CW5 A 801 11.114 -1.103 27.199 1.00 43.41 N +HETATM 2829 C15 CW5 A 801 10.522 -1.916 26.433 1.00 43.29 C +HETATM 2830 C16 CW5 A 801 12.295 -0.433 26.741 1.00 44.63 C +HETATM 2831 N17 CW5 A 801 12.783 -0.654 25.536 1.00 45.51 N +HETATM 2832 N18 CW5 A 801 13.858 0.153 25.415 1.00 47.65 N +HETATM 2833 C19 CW5 A 801 14.015 0.848 26.456 1.00 47.98 C +HETATM 2834 C20 CW5 A 801 12.988 0.471 27.437 1.00 45.79 C +HETATM 2835 C22 CW5 A 801 12.902 -1.576 23.281 1.00 44.08 C +HETATM 2836 O23 CW5 A 801 13.092 -2.950 22.830 1.00 44.14 O +HETATM 2837 C24 CW5 A 801 12.060 -0.880 22.164 1.00 38.81 C +HETATM 2838 N25 CW5 A 801 10.378 -2.946 24.207 1.00 40.81 N +HETATM 2839 C26 CW5 A 801 9.058 -2.858 23.905 1.00 44.03 C +HETATM 2840 O27 CW5 A 801 8.313 -1.996 24.359 1.00 46.14 O +HETATM 2841 C28 CW5 A 801 13.928 -3.799 23.647 1.00 41.87 C +HETATM 2842 C29 CW5 A 801 2.510 -4.923 18.370 1.00 51.14 C +HETATM 2843 C30 CW5 A 801 3.240 -4.883 16.996 1.00 50.44 C +HETATM 2844 C31 CW5 A 801 4.158 -3.639 17.102 1.00 49.63 C +HETATM 2845 C32 CW5 A 801 4.647 -3.688 18.578 1.00 50.83 C +HETATM 2846 MG MG A 802 -11.007 22.690 15.168 1.00 69.53 MG2+ +HETATM 2847 MG MG A 803 -1.505 24.295 25.637 1.00 82.38 MG2+ +HETATM 2848 C1 GOL A 804 4.533 -12.026 31.680 1.00 65.76 C +HETATM 2849 O1 GOL A 804 4.228 -10.782 31.086 1.00 67.62 O +HETATM 2850 C2 GOL A 804 5.125 -11.790 33.048 1.00 65.97 C +HETATM 2851 O2 GOL A 804 6.244 -10.909 32.925 1.00 70.48 O +HETATM 2852 C3 GOL A 804 4.079 -11.169 33.947 1.00 60.99 C +HETATM 2853 O3 GOL A 804 4.359 -11.409 35.316 1.00 55.42 O +HETATM 2854 O HOH A 901 22.675 10.268 45.429 1.00 73.44 O +HETATM 2855 O HOH A 902 -1.405 -13.810 35.114 1.00 55.30 O +HETATM 2856 O HOH A 903 21.011 0.219 51.936 1.00 67.11 O +HETATM 2857 O HOH A 904 0.416 9.621 40.102 1.00 47.10 O +HETATM 2858 O HOH A 905 -11.459 -3.603 29.829 1.00 43.98 O +HETATM 2859 O HOH A 906 -2.020 -15.664 31.692 1.00 60.32 O +HETATM 2860 O HOH A 907 9.594 7.650 25.359 1.00 57.55 O +HETATM 2861 O HOH A 908 -7.007 13.498 16.268 1.00 56.22 O +HETATM 2862 O HOH A 909 21.957 -5.908 25.876 1.00 65.27 O +HETATM 2863 O HOH A 910 10.436 3.622 14.753 1.00 48.77 O +HETATM 2864 O HOH A 911 19.609 -6.511 46.507 1.00 62.01 O +HETATM 2865 O HOH A 912 -3.047 2.149 22.456 1.00 47.59 O +HETATM 2866 O HOH A 913 -1.829 5.001 42.965 1.00 53.02 O +HETATM 2867 O HOH A 914 10.189 3.850 11.819 1.00 71.60 O +HETATM 2868 O HOH A 915 23.283 11.158 34.620 1.00 62.38 O +HETATM 2869 O HOH A 916 4.221 -5.130 54.293 1.00 67.48 O +HETATM 2870 O HOH A 917 21.706 -9.096 34.459 1.00 52.59 O +HETATM 2871 O HOH A 918 14.086 8.253 25.659 1.00 42.28 O +HETATM 2872 O HOH A 919 26.898 -0.366 51.153 1.00 63.08 O +HETATM 2873 O HOH A 920 -1.364 8.365 42.183 1.00 58.61 O +HETATM 2874 O HOH A 921 28.890 -1.690 35.964 1.00 56.23 O +HETATM 2875 O HOH A 922 17.139 10.747 41.857 1.00 48.13 O +HETATM 2876 O HOH A 923 -8.002 18.169 25.763 1.00 63.80 O +HETATM 2877 O HOH A 924 -11.251 -14.647 31.080 1.00 61.64 O +HETATM 2878 O HOH A 925 -3.621 16.908 10.815 1.00 54.11 O +HETATM 2879 O HOH A 926 17.548 8.473 43.306 1.00 46.88 O +HETATM 2880 O HOH A 927 -3.952 -9.150 24.307 1.00 42.58 O +HETATM 2881 O HOH A 928 -6.684 -8.464 29.770 1.00 50.20 O +HETATM 2882 O HOH A 929 7.534 13.072 27.535 1.00 64.68 O +HETATM 2883 O HOH A 930 1.256 -12.703 34.627 1.00 57.83 O +HETATM 2884 O HOH A 931 19.201 -9.608 31.052 1.00 69.06 O +HETATM 2885 O HOH A 932 6.386 10.583 26.283 1.00 43.94 O +HETATM 2886 O HOH A 933 9.636 14.917 11.929 1.00 63.23 O +HETATM 2887 O HOH A 934 2.199 -6.484 46.188 1.00 70.39 O +HETATM 2888 O HOH A 935 8.012 16.938 11.067 1.00 56.30 O +HETATM 2889 O HOH A 936 -9.135 -1.516 39.417 1.00 52.67 O +HETATM 2890 O HOH A 937 15.831 7.130 16.955 1.00 63.25 O +HETATM 2891 O HOH A 938 13.350 10.264 14.303 1.00 66.45 O +HETATM 2892 O HOH A 939 -0.060 0.932 49.094 1.00 54.50 O +HETATM 2893 O HOH A 940 -16.652 -10.371 29.944 1.00 48.10 O +HETATM 2894 O HOH A 941 5.227 8.805 0.449 1.00 67.79 O +HETATM 2895 O HOH A 942 -13.294 17.778 12.717 1.00 70.92 O +HETATM 2896 O HOH A 943 29.212 0.934 40.464 1.00 58.18 O +HETATM 2897 O HOH A 944 -8.539 -15.161 39.131 1.00 64.18 O +HETATM 2898 O HOH A 945 9.542 6.319 9.909 1.00 62.78 O +HETATM 2899 O HOH A 946 -2.356 -12.350 24.780 1.00 55.20 O +ATOM 2900 N ASP B 336 5.269 20.140 65.203 1.00 81.74 N +ATOM 2901 CA ASP B 336 5.745 19.678 66.511 1.00 81.88 C +ATOM 2902 C ASP B 336 6.179 18.181 66.521 1.00 83.47 C +ATOM 2903 O ASP B 336 5.848 17.420 65.597 1.00 83.69 O +ATOM 2904 CB ASP B 336 4.693 19.963 67.612 1.00 84.50 C +ATOM 2905 CG ASP B 336 5.240 20.653 68.860 1.00 97.47 C +ATOM 2906 OD1 ASP B 336 5.131 21.904 68.949 1.00 98.37 O +ATOM 2907 OD2 ASP B 336 5.748 19.944 69.758 1.00103.13 O1- +ATOM 2908 N GLN B 337 6.930 17.789 67.582 1.00 76.04 N +ATOM 2909 CA GLN B 337 7.479 16.459 67.849 1.00 73.77 C +ATOM 2910 C GLN B 337 6.426 15.321 67.857 1.00 74.42 C +ATOM 2911 O GLN B 337 5.413 15.440 68.553 1.00 74.13 O +ATOM 2912 CB GLN B 337 8.271 16.484 69.181 1.00 74.50 C +ATOM 2913 CG GLN B 337 8.705 15.119 69.752 1.00 84.34 C +ATOM 2914 CD GLN B 337 9.949 14.519 69.124 1.00104.38 C +ATOM 2915 NE2 GLN B 337 9.913 13.228 68.850 1.00 89.52 N +ATOM 2916 OE1 GLN B 337 10.981 15.177 68.945 1.00106.04 O +ATOM 2917 N PRO B 338 6.705 14.189 67.145 1.00 67.89 N +ATOM 2918 CA PRO B 338 5.797 13.024 67.184 1.00 66.03 C +ATOM 2919 C PRO B 338 5.905 12.291 68.529 1.00 64.89 C +ATOM 2920 O PRO B 338 6.966 12.286 69.173 1.00 62.35 O +ATOM 2921 CB PRO B 338 6.268 12.154 66.005 1.00 67.69 C +ATOM 2922 CG PRO B 338 7.287 12.978 65.287 1.00 72.86 C +ATOM 2923 CD PRO B 338 7.866 13.904 66.287 1.00 68.79 C +ATOM 2924 N LEU B 339 4.780 11.716 68.971 1.00 59.32 N +ATOM 2925 CA LEU B 339 4.694 11.049 70.273 1.00 57.98 C +ATOM 2926 C LEU B 339 4.037 9.676 70.220 1.00 59.68 C +ATOM 2927 O LEU B 339 3.178 9.401 69.373 1.00 57.81 O +ATOM 2928 CB LEU B 339 3.906 11.928 71.270 1.00 57.71 C +ATOM 2929 CG LEU B 339 4.340 13.396 71.467 1.00 60.73 C +ATOM 2930 CD1 LEU B 339 3.175 14.232 71.932 1.00 59.27 C +ATOM 2931 CD2 LEU B 339 5.540 13.498 72.409 1.00 62.71 C +ATOM 2932 N ALA B 340 4.404 8.831 71.183 1.00 55.68 N +ATOM 2933 CA ALA B 340 3.828 7.501 71.334 1.00 54.93 C +ATOM 2934 C ALA B 340 2.794 7.530 72.464 1.00 59.29 C +ATOM 2935 O ALA B 340 3.055 8.144 73.501 1.00 58.70 O +ATOM 2936 CB ALA B 340 4.930 6.506 71.671 1.00 55.19 C +ATOM 2937 N LYS B 341 1.632 6.857 72.293 1.00 56.61 N +ATOM 2938 CA LYS B 341 0.648 6.719 73.393 1.00 56.06 C +ATOM 2939 C LYS B 341 1.304 5.821 74.445 1.00 59.02 C +ATOM 2940 O LYS B 341 1.255 6.103 75.644 1.00 61.65 O +ATOM 2941 CB LYS B 341 -0.662 6.079 72.910 1.00 59.36 C +ATOM 2942 CG LYS B 341 -1.755 6.138 73.965 1.00 75.22 C +ATOM 2943 CD LYS B 341 -2.992 5.355 73.560 1.00 80.74 C +ATOM 2944 CE LYS B 341 -4.203 6.233 73.394 1.00 74.70 C +ATOM 2945 NZ LYS B 341 -5.282 5.528 72.660 1.00 84.64 N1+ +ATOM 2946 N ASP B 342 1.985 4.779 73.970 1.00 52.12 N +ATOM 2947 CA ASP B 342 2.722 3.822 74.773 1.00 50.79 C +ATOM 2948 C ASP B 342 3.772 3.171 73.877 1.00 53.47 C +ATOM 2949 O ASP B 342 3.795 3.415 72.664 1.00 54.60 O +ATOM 2950 CB ASP B 342 1.754 2.760 75.346 1.00 52.24 C +ATOM 2951 CG ASP B 342 2.214 2.100 76.638 1.00 59.63 C +ATOM 2952 OD1 ASP B 342 3.315 2.445 77.130 1.00 58.07 O +ATOM 2953 OD2 ASP B 342 1.470 1.254 77.164 1.00 70.29 O1- +ATOM 2954 N LYS B 343 4.635 2.349 74.470 1.00 47.42 N +ATOM 2955 CA LYS B 343 5.687 1.618 73.782 1.00 46.71 C +ATOM 2956 C LYS B 343 5.717 0.204 74.339 1.00 48.70 C +ATOM 2957 O LYS B 343 6.084 -0.009 75.506 1.00 47.70 O +ATOM 2958 CB LYS B 343 7.037 2.308 73.978 1.00 48.42 C +ATOM 2959 CG LYS B 343 7.169 3.609 73.247 1.00 43.82 C +ATOM 2960 CD LYS B 343 8.535 4.159 73.547 1.00 47.19 C +ATOM 2961 CE LYS B 343 8.840 5.331 72.676 1.00 48.74 C +ATOM 2962 NZ LYS B 343 10.196 5.833 72.978 1.00 46.78 N1+ +ATOM 2963 N VAL B 344 5.285 -0.758 73.508 1.00 43.87 N +ATOM 2964 CA VAL B 344 5.186 -2.184 73.873 1.00 42.38 C +ATOM 2965 C VAL B 344 5.970 -3.064 72.905 1.00 47.14 C +ATOM 2966 O VAL B 344 6.007 -2.774 71.706 1.00 45.54 O +ATOM 2967 CB VAL B 344 3.705 -2.649 74.055 1.00 43.48 C +ATOM 2968 CG1 VAL B 344 3.036 -1.887 75.218 1.00 42.47 C +ATOM 2969 CG2 VAL B 344 2.893 -2.511 72.764 1.00 41.84 C +ATOM 2970 N ALA B 345 6.602 -4.136 73.420 1.00 43.49 N +ATOM 2971 CA ALA B 345 7.399 -5.047 72.589 1.00 41.42 C +ATOM 2972 C ALA B 345 7.320 -6.508 72.990 1.00 45.09 C +ATOM 2973 O ALA B 345 7.280 -6.808 74.172 1.00 46.20 O +ATOM 2974 CB ALA B 345 8.847 -4.597 72.560 1.00 41.61 C +ATOM 2975 N LEU B 346 7.277 -7.419 71.991 1.00 41.80 N +ATOM 2976 CA LEU B 346 7.309 -8.880 72.153 1.00 41.22 C +ATOM 2977 C LEU B 346 8.516 -9.422 71.369 1.00 43.10 C +ATOM 2978 O LEU B 346 8.632 -9.231 70.155 1.00 39.99 O +ATOM 2979 CB LEU B 346 6.006 -9.569 71.697 1.00 41.40 C +ATOM 2980 CG LEU B 346 6.001 -11.117 71.699 1.00 45.33 C +ATOM 2981 CD1 LEU B 346 6.272 -11.697 73.098 1.00 45.92 C +ATOM 2982 CD2 LEU B 346 4.711 -11.641 71.190 1.00 44.97 C +ATOM 2983 N LEU B 347 9.435 -10.049 72.094 1.00 40.00 N +ATOM 2984 CA LEU B 347 10.674 -10.593 71.558 1.00 38.76 C +ATOM 2985 C LEU B 347 10.661 -12.081 71.806 1.00 43.10 C +ATOM 2986 O LEU B 347 10.514 -12.492 72.948 1.00 43.00 O +ATOM 2987 CB LEU B 347 11.867 -9.923 72.283 1.00 38.56 C +ATOM 2988 CG LEU B 347 12.462 -8.623 71.704 1.00 41.84 C +ATOM 2989 CD1 LEU B 347 11.417 -7.521 71.472 1.00 41.39 C +ATOM 2990 CD2 LEU B 347 13.513 -8.105 72.592 1.00 46.06 C +ATOM 2991 N ILE B 348 10.757 -12.894 70.733 1.00 41.51 N +ATOM 2992 CA ILE B 348 10.754 -14.364 70.789 1.00 41.93 C +ATOM 2993 C ILE B 348 12.051 -14.904 70.189 1.00 49.00 C +ATOM 2994 O ILE B 348 12.410 -14.556 69.064 1.00 49.55 O +ATOM 2995 CB ILE B 348 9.480 -14.991 70.128 1.00 44.92 C +ATOM 2996 CG1 ILE B 348 8.187 -14.486 70.826 1.00 45.02 C +ATOM 2997 CG2 ILE B 348 9.551 -16.543 70.110 1.00 44.66 C +ATOM 2998 CD1 ILE B 348 6.862 -14.771 70.125 1.00 43.58 C +ATOM 2999 N GLY B 349 12.744 -15.732 70.962 1.00 46.58 N +ATOM 3000 CA GLY B 349 13.989 -16.370 70.562 1.00 45.58 C +ATOM 3001 C GLY B 349 13.858 -17.871 70.631 1.00 49.30 C +ATOM 3002 O GLY B 349 13.703 -18.417 71.727 1.00 47.52 O +ATOM 3003 N ASN B 350 13.874 -18.558 69.460 1.00 47.49 N +ATOM 3004 CA ASN B 350 13.797 -20.025 69.414 1.00 47.85 C +ATOM 3005 C ASN B 350 15.157 -20.656 69.123 1.00 54.77 C +ATOM 3006 O ASN B 350 15.821 -20.300 68.150 1.00 54.59 O +ATOM 3007 CB ASN B 350 12.710 -20.499 68.476 1.00 47.66 C +ATOM 3008 CG ASN B 350 11.313 -20.305 69.010 1.00 62.01 C +ATOM 3009 ND2 ASN B 350 10.322 -20.403 68.144 1.00 52.91 N +ATOM 3010 OD1 ASN B 350 11.099 -20.089 70.199 1.00 57.30 O +ATOM 3011 N MET B 351 15.594 -21.554 70.015 1.00 55.09 N +ATOM 3012 CA MET B 351 16.919 -22.191 69.968 1.00 57.09 C +ATOM 3013 C MET B 351 16.902 -23.710 70.087 1.00 60.66 C +ATOM 3014 O MET B 351 17.628 -24.385 69.360 1.00 60.27 O +ATOM 3015 CB MET B 351 17.761 -21.677 71.134 1.00 60.06 C +ATOM 3016 CG MET B 351 18.139 -20.255 71.008 1.00 65.41 C +ATOM 3017 SD MET B 351 18.528 -19.594 72.613 1.00 71.66 S +ATOM 3018 CE MET B 351 20.031 -20.488 72.913 1.00 68.81 C +ATOM 3019 N ASN B 352 16.145 -24.222 71.081 1.00 56.62 N +ATOM 3020 CA ASN B 352 16.027 -25.619 71.472 1.00 56.37 C +ATOM 3021 C ASN B 352 14.985 -26.368 70.647 1.00 60.60 C +ATOM 3022 O ASN B 352 13.937 -26.775 71.157 1.00 59.24 O +ATOM 3023 CB ASN B 352 15.727 -25.700 72.967 1.00 56.22 C +ATOM 3024 CG ASN B 352 16.094 -27.013 73.604 1.00 83.17 C +ATOM 3025 ND2 ASN B 352 15.257 -27.497 74.515 1.00 72.21 N +ATOM 3026 OD1 ASN B 352 17.163 -27.566 73.354 1.00 84.86 O +ATOM 3027 N TYR B 353 15.295 -26.566 69.366 1.00 59.34 N +ATOM 3028 CA TYR B 353 14.403 -27.251 68.431 1.00 60.00 C +ATOM 3029 C TYR B 353 14.423 -28.761 68.643 1.00 68.19 C +ATOM 3030 O TYR B 353 15.493 -29.371 68.726 1.00 67.29 O +ATOM 3031 CB TYR B 353 14.778 -26.879 67.004 1.00 59.48 C +ATOM 3032 CG TYR B 353 14.263 -25.513 66.627 1.00 59.28 C +ATOM 3033 CD1 TYR B 353 13.063 -25.368 65.949 1.00 61.09 C +ATOM 3034 CD2 TYR B 353 14.978 -24.358 66.950 1.00 58.12 C +ATOM 3035 CE1 TYR B 353 12.608 -24.120 65.553 1.00 61.33 C +ATOM 3036 CE2 TYR B 353 14.503 -23.096 66.600 1.00 57.51 C +ATOM 3037 CZ TYR B 353 13.307 -22.984 65.916 1.00 62.86 C +ATOM 3038 OH TYR B 353 12.844 -21.751 65.542 1.00 61.69 O +ATOM 3039 N ARG B 354 13.219 -29.337 68.769 1.00 68.11 N +ATOM 3040 CA ARG B 354 12.999 -30.765 68.992 1.00 69.51 C +ATOM 3041 C ARG B 354 13.424 -31.599 67.764 1.00 75.01 C +ATOM 3042 O ARG B 354 14.193 -32.544 67.934 1.00 75.00 O +ATOM 3043 CB ARG B 354 11.531 -31.017 69.369 1.00 71.19 C +ATOM 3044 CG ARG B 354 11.284 -32.317 70.121 1.00 89.44 C +ATOM 3045 CD ARG B 354 9.797 -32.645 70.206 1.00108.21 C +ATOM 3046 NE ARG B 354 9.236 -32.989 68.895 1.00121.15 N +ATOM 3047 CZ ARG B 354 8.020 -32.647 68.482 1.00134.30 C +ATOM 3048 NH1 ARG B 354 7.209 -31.959 69.277 1.00121.67 N1+ +ATOM 3049 NH2 ARG B 354 7.604 -32.994 67.271 1.00120.40 N +ATOM 3050 N GLU B 355 13.000 -31.194 66.532 1.00 71.31 N +ATOM 3051 CA GLU B 355 13.292 -31.902 65.268 1.00 69.90 C +ATOM 3052 C GLU B 355 14.207 -31.148 64.270 1.00 72.10 C +ATOM 3053 O GLU B 355 14.357 -31.593 63.128 1.00 72.07 O +ATOM 3054 CB GLU B 355 11.972 -32.303 64.555 1.00 71.05 C +ATOM 3055 CG GLU B 355 10.901 -32.968 65.417 1.00 83.39 C +ATOM 3056 CD GLU B 355 11.187 -34.308 66.082 1.00108.20 C +ATOM 3057 OE1 GLU B 355 12.190 -34.972 65.727 1.00 97.72 O +ATOM 3058 OE2 GLU B 355 10.377 -34.708 66.950 1.00106.66 O1- +ATOM 3059 N HIS B 356 14.807 -30.020 64.672 1.00 66.73 N +ATOM 3060 CA HIS B 356 15.625 -29.225 63.741 1.00 65.95 C +ATOM 3061 C HIS B 356 16.943 -28.766 64.360 1.00 67.71 C +ATOM 3062 O HIS B 356 17.082 -28.894 65.569 1.00 67.43 O +ATOM 3063 CB HIS B 356 14.808 -28.028 63.219 1.00 67.08 C +ATOM 3064 CG HIS B 356 13.671 -28.413 62.327 1.00 70.80 C +ATOM 3065 CD2 HIS B 356 13.637 -28.556 60.981 1.00 72.89 C +ATOM 3066 ND1 HIS B 356 12.417 -28.697 62.840 1.00 72.87 N +ATOM 3067 CE1 HIS B 356 11.660 -28.995 61.796 1.00 72.46 C +ATOM 3068 NE2 HIS B 356 12.355 -28.934 60.654 1.00 72.80 N +ATOM 3069 N PRO B 357 17.934 -28.233 63.598 1.00 64.96 N +ATOM 3070 CA PRO B 357 19.201 -27.817 64.241 1.00 64.76 C +ATOM 3071 C PRO B 357 19.011 -26.782 65.342 1.00 70.08 C +ATOM 3072 O PRO B 357 18.156 -25.897 65.245 1.00 70.42 O +ATOM 3073 CB PRO B 357 20.029 -27.247 63.079 1.00 65.91 C +ATOM 3074 CG PRO B 357 19.440 -27.825 61.856 1.00 69.70 C +ATOM 3075 CD PRO B 357 17.985 -28.008 62.134 1.00 65.69 C +ATOM 3076 N LYS B 358 19.803 -26.908 66.396 1.00 65.98 N +ATOM 3077 CA LYS B 358 19.741 -25.984 67.520 1.00 65.04 C +ATOM 3078 C LYS B 358 20.449 -24.676 67.172 1.00 67.28 C +ATOM 3079 O LYS B 358 21.417 -24.708 66.408 1.00 67.47 O +ATOM 3080 CB LYS B 358 20.278 -26.648 68.803 1.00 67.63 C +ATOM 3081 CG LYS B 358 19.502 -27.927 69.134 1.00 75.84 C +ATOM 3082 CD LYS B 358 19.335 -28.206 70.610 1.00 87.66 C +ATOM 3083 CE LYS B 358 18.353 -29.349 70.781 1.00 98.38 C +ATOM 3084 NZ LYS B 358 18.260 -29.824 72.185 1.00104.82 N1+ +ATOM 3085 N LEU B 359 19.917 -23.527 67.646 1.00 61.43 N +ATOM 3086 CA LEU B 359 20.515 -22.209 67.393 1.00 60.64 C +ATOM 3087 C LEU B 359 21.118 -21.618 68.672 1.00 63.90 C +ATOM 3088 O LEU B 359 20.772 -22.061 69.766 1.00 64.38 O +ATOM 3089 CB LEU B 359 19.504 -21.239 66.745 1.00 60.52 C +ATOM 3090 CG LEU B 359 18.902 -21.675 65.409 1.00 64.35 C +ATOM 3091 CD1 LEU B 359 17.698 -20.883 65.079 1.00 63.55 C +ATOM 3092 CD2 LEU B 359 19.894 -21.550 64.292 1.00 66.74 C +ATOM 3093 N LYS B 360 22.041 -20.661 68.551 1.00 59.64 N +ATOM 3094 CA LYS B 360 22.665 -20.086 69.740 1.00 58.86 C +ATOM 3095 C LYS B 360 22.467 -18.580 69.874 1.00 59.88 C +ATOM 3096 O LYS B 360 22.291 -18.091 70.988 1.00 60.19 O +ATOM 3097 CB LYS B 360 24.155 -20.462 69.814 1.00 61.73 C +ATOM 3098 CG LYS B 360 24.377 -21.898 70.319 1.00 79.33 C +ATOM 3099 CD LYS B 360 25.700 -22.068 71.065 1.00 85.24 C +ATOM 3100 CE LYS B 360 25.750 -23.284 71.972 1.00 90.58 C +ATOM 3101 NZ LYS B 360 26.892 -23.223 72.926 1.00 99.71 N1+ +ATOM 3102 N ALA B 361 22.481 -17.854 68.754 1.00 54.30 N +ATOM 3103 CA ALA B 361 22.352 -16.399 68.749 1.00 53.83 C +ATOM 3104 C ALA B 361 21.030 -15.875 69.344 1.00 57.35 C +ATOM 3105 O ALA B 361 21.119 -14.840 69.995 1.00 58.54 O +ATOM 3106 CB ALA B 361 22.585 -15.835 67.357 1.00 54.47 C +ATOM 3107 N PRO B 362 19.833 -16.540 69.220 1.00 51.49 N +ATOM 3108 CA PRO B 362 18.608 -15.951 69.804 1.00 51.00 C +ATOM 3109 C PRO B 362 18.694 -15.559 71.288 1.00 55.69 C +ATOM 3110 O PRO B 362 18.142 -14.522 71.659 1.00 53.85 O +ATOM 3111 CB PRO B 362 17.535 -17.014 69.535 1.00 52.30 C +ATOM 3112 CG PRO B 362 17.987 -17.658 68.266 1.00 56.10 C +ATOM 3113 CD PRO B 362 19.490 -17.726 68.394 1.00 51.76 C +ATOM 3114 N LEU B 363 19.414 -16.331 72.118 1.00 53.04 N +ATOM 3115 CA LEU B 363 19.603 -16.043 73.554 1.00 52.10 C +ATOM 3116 C LEU B 363 20.197 -14.633 73.796 1.00 52.55 C +ATOM 3117 O LEU B 363 19.653 -13.862 74.579 1.00 51.14 O +ATOM 3118 CB LEU B 363 20.524 -17.112 74.187 1.00 52.15 C +ATOM 3119 CG LEU B 363 20.898 -16.948 75.687 1.00 56.81 C +ATOM 3120 CD1 LEU B 363 19.843 -17.558 76.622 1.00 56.48 C +ATOM 3121 CD2 LEU B 363 22.283 -17.524 75.975 1.00 55.58 C +ATOM 3122 N VAL B 364 21.305 -14.327 73.126 1.00 48.46 N +ATOM 3123 CA VAL B 364 22.067 -13.081 73.252 1.00 48.41 C +ATOM 3124 C VAL B 364 21.329 -11.904 72.619 1.00 52.07 C +ATOM 3125 O VAL B 364 21.253 -10.816 73.208 1.00 51.51 O +ATOM 3126 CB VAL B 364 23.475 -13.284 72.636 1.00 53.41 C +ATOM 3127 CG1 VAL B 364 24.298 -11.991 72.671 1.00 53.71 C +ATOM 3128 CG2 VAL B 364 24.215 -14.431 73.342 1.00 52.74 C +ATOM 3129 N ASP B 365 20.794 -12.124 71.409 1.00 48.03 N +ATOM 3130 CA ASP B 365 20.069 -11.125 70.648 1.00 47.15 C +ATOM 3131 C ASP B 365 18.801 -10.673 71.364 1.00 49.38 C +ATOM 3132 O ASP B 365 18.575 -9.470 71.470 1.00 49.80 O +ATOM 3133 CB ASP B 365 19.788 -11.633 69.224 1.00 48.97 C +ATOM 3134 CG ASP B 365 21.034 -11.858 68.362 1.00 57.57 C +ATOM 3135 OD1 ASP B 365 22.124 -11.347 68.735 1.00 55.70 O +ATOM 3136 OD2 ASP B 365 20.905 -12.495 67.285 1.00 63.50 O1- +ATOM 3137 N VAL B 366 17.993 -11.623 71.874 1.00 44.28 N +ATOM 3138 CA VAL B 366 16.766 -11.333 72.614 1.00 42.82 C +ATOM 3139 C VAL B 366 17.109 -10.562 73.890 1.00 48.23 C +ATOM 3140 O VAL B 366 16.496 -9.521 74.127 1.00 47.79 O +ATOM 3141 CB VAL B 366 15.860 -12.584 72.841 1.00 44.85 C +ATOM 3142 CG1 VAL B 366 14.738 -12.309 73.837 1.00 44.24 C +ATOM 3143 CG2 VAL B 366 15.275 -13.051 71.509 1.00 44.26 C +ATOM 3144 N TYR B 367 18.158 -10.984 74.622 1.00 45.64 N +ATOM 3145 CA TYR B 367 18.576 -10.310 75.860 1.00 46.53 C +ATOM 3146 C TYR B 367 19.048 -8.871 75.646 1.00 49.81 C +ATOM 3147 O TYR B 367 18.614 -7.974 76.362 1.00 47.63 O +ATOM 3148 CB TYR B 367 19.648 -11.112 76.579 1.00 48.55 C +ATOM 3149 CG TYR B 367 19.869 -10.652 77.998 1.00 51.63 C +ATOM 3150 CD1 TYR B 367 19.061 -11.116 79.042 1.00 54.36 C +ATOM 3151 CD2 TYR B 367 20.919 -9.795 78.315 1.00 52.78 C +ATOM 3152 CE1 TYR B 367 19.268 -10.704 80.359 1.00 54.92 C +ATOM 3153 CE2 TYR B 367 21.127 -9.366 79.627 1.00 54.31 C +ATOM 3154 CZ TYR B 367 20.294 -9.818 80.644 1.00 63.19 C +ATOM 3155 OH TYR B 367 20.498 -9.420 81.941 1.00 68.28 O +ATOM 3156 N GLU B 368 19.911 -8.645 74.649 1.00 46.87 N +ATOM 3157 CA GLU B 368 20.440 -7.318 74.368 1.00 46.50 C +ATOM 3158 C GLU B 368 19.413 -6.408 73.738 1.00 46.07 C +ATOM 3159 O GLU B 368 19.328 -5.247 74.138 1.00 47.09 O +ATOM 3160 CB GLU B 368 21.722 -7.400 73.556 1.00 49.32 C +ATOM 3161 CG GLU B 368 22.852 -8.072 74.335 1.00 60.65 C +ATOM 3162 CD GLU B 368 24.211 -8.137 73.649 1.00 82.36 C +ATOM 3163 OE1 GLU B 368 24.370 -7.580 72.536 1.00 65.44 O +ATOM 3164 OE2 GLU B 368 25.125 -8.754 74.241 1.00 79.45 O1- +ATOM 3165 N LEU B 369 18.582 -6.928 72.824 1.00 39.97 N +ATOM 3166 CA LEU B 369 17.508 -6.108 72.256 1.00 39.04 C +ATOM 3167 C LEU B 369 16.539 -5.642 73.351 1.00 42.23 C +ATOM 3168 O LEU B 369 16.115 -4.496 73.301 1.00 41.96 O +ATOM 3169 CB LEU B 369 16.758 -6.819 71.110 1.00 38.09 C +ATOM 3170 CG LEU B 369 15.702 -5.974 70.383 1.00 40.88 C +ATOM 3171 CD1 LEU B 369 16.298 -4.708 69.797 1.00 39.03 C +ATOM 3172 CD2 LEU B 369 14.965 -6.777 69.343 1.00 42.86 C +ATOM 3173 N THR B 370 16.220 -6.513 74.345 1.00 40.91 N +ATOM 3174 CA THR B 370 15.360 -6.209 75.503 1.00 40.90 C +ATOM 3175 C THR B 370 15.908 -5.013 76.286 1.00 47.37 C +ATOM 3176 O THR B 370 15.164 -4.080 76.593 1.00 47.18 O +ATOM 3177 CB THR B 370 15.230 -7.447 76.402 1.00 48.71 C +ATOM 3178 CG2 THR B 370 14.397 -7.201 77.659 1.00 45.05 C +ATOM 3179 OG1 THR B 370 14.629 -8.482 75.633 1.00 45.69 O +ATOM 3180 N ASN B 371 17.214 -5.024 76.583 1.00 47.42 N +ATOM 3181 CA ASN B 371 17.846 -3.944 77.329 1.00 48.66 C +ATOM 3182 C ASN B 371 17.856 -2.641 76.556 1.00 53.43 C +ATOM 3183 O ASN B 371 17.519 -1.609 77.135 1.00 54.11 O +ATOM 3184 CB ASN B 371 19.219 -4.353 77.816 1.00 55.49 C +ATOM 3185 CG ASN B 371 19.139 -5.376 78.934 1.00 79.70 C +ATOM 3186 ND2 ASN B 371 20.155 -6.207 79.070 1.00 77.45 N +ATOM 3187 OD1 ASN B 371 18.163 -5.446 79.681 1.00 76.14 O +ATOM 3188 N LEU B 372 18.097 -2.699 75.235 1.00 49.37 N +ATOM 3189 CA LEU B 372 18.079 -1.520 74.367 1.00 48.73 C +ATOM 3190 C LEU B 372 16.715 -0.893 74.291 1.00 49.32 C +ATOM 3191 O LEU B 372 16.620 0.323 74.402 1.00 48.82 O +ATOM 3192 CB LEU B 372 18.574 -1.855 72.956 1.00 49.77 C +ATOM 3193 CG LEU B 372 20.052 -2.210 72.844 1.00 56.34 C +ATOM 3194 CD1 LEU B 372 20.365 -2.732 71.463 1.00 56.66 C +ATOM 3195 CD2 LEU B 372 20.955 -1.009 73.219 1.00 59.92 C +ATOM 3196 N LEU B 373 15.649 -1.713 74.110 1.00 43.57 N +ATOM 3197 CA LEU B 373 14.288 -1.202 74.031 1.00 42.66 C +ATOM 3198 C LEU B 373 13.809 -0.612 75.355 1.00 47.63 C +ATOM 3199 O LEU B 373 12.987 0.299 75.356 1.00 46.76 O +ATOM 3200 CB LEU B 373 13.319 -2.266 73.509 1.00 42.68 C +ATOM 3201 CG LEU B 373 13.489 -2.727 72.059 1.00 47.15 C +ATOM 3202 CD1 LEU B 373 12.543 -3.890 71.750 1.00 46.69 C +ATOM 3203 CD2 LEU B 373 13.327 -1.546 71.035 1.00 49.02 C +ATOM 3204 N ARG B 374 14.347 -1.128 76.481 1.00 47.20 N +ATOM 3205 CA ARG B 374 14.063 -0.660 77.840 1.00 47.23 C +ATOM 3206 C ARG B 374 14.619 0.758 78.006 1.00 52.43 C +ATOM 3207 O ARG B 374 13.892 1.639 78.467 1.00 51.95 O +ATOM 3208 CB ARG B 374 14.635 -1.631 78.861 1.00 46.46 C +ATOM 3209 CG ARG B 374 13.549 -2.466 79.513 1.00 55.03 C +ATOM 3210 CD ARG B 374 13.930 -3.894 79.809 1.00 69.70 C +ATOM 3211 NE ARG B 374 14.801 -4.086 80.965 1.00 93.03 N +ATOM 3212 CZ ARG B 374 14.908 -5.237 81.627 1.00117.53 C +ATOM 3213 NH1 ARG B 374 14.171 -6.289 81.273 1.00 97.51 N1+ +ATOM 3214 NH2 ARG B 374 15.722 -5.337 82.668 1.00115.59 N +ATOM 3215 N GLN B 375 15.845 1.014 77.476 1.00 49.34 N +ATOM 3216 CA GLN B 375 16.468 2.347 77.453 1.00 48.74 C +ATOM 3217 C GLN B 375 15.609 3.344 76.689 1.00 52.64 C +ATOM 3218 O GLN B 375 15.685 4.548 76.966 1.00 55.76 O +ATOM 3219 CB GLN B 375 17.861 2.309 76.805 1.00 49.71 C +ATOM 3220 CG GLN B 375 18.901 1.586 77.650 1.00 57.39 C +ATOM 3221 CD GLN B 375 20.253 1.630 77.006 1.00 74.26 C +ATOM 3222 NE2 GLN B 375 20.831 0.457 76.771 1.00 70.34 N +ATOM 3223 OE1 GLN B 375 20.797 2.703 76.722 1.00 75.13 O +ATOM 3224 N LEU B 376 14.789 2.843 75.734 1.00 45.38 N +ATOM 3225 CA LEU B 376 13.900 3.634 74.891 1.00 43.69 C +ATOM 3226 C LEU B 376 12.491 3.743 75.449 1.00 48.09 C +ATOM 3227 O LEU B 376 11.605 4.267 74.781 1.00 47.80 O +ATOM 3228 CB LEU B 376 13.896 3.082 73.449 1.00 43.72 C +ATOM 3229 CG LEU B 376 15.225 3.156 72.667 1.00 47.56 C +ATOM 3230 CD1 LEU B 376 15.081 2.531 71.315 1.00 47.05 C +ATOM 3231 CD2 LEU B 376 15.690 4.588 72.499 1.00 49.53 C +ATOM 3232 N ASP B 377 12.289 3.244 76.680 1.00 46.39 N +ATOM 3233 CA ASP B 377 11.057 3.276 77.478 1.00 47.03 C +ATOM 3234 C ASP B 377 9.961 2.324 76.981 1.00 49.61 C +ATOM 3235 O ASP B 377 8.774 2.546 77.244 1.00 48.02 O +ATOM 3236 CB ASP B 377 10.525 4.718 77.687 1.00 49.40 C +ATOM 3237 CG ASP B 377 11.582 5.617 78.310 1.00 64.72 C +ATOM 3238 OD1 ASP B 377 12.118 5.250 79.392 1.00 66.99 O +ATOM 3239 OD2 ASP B 377 11.968 6.616 77.659 1.00 71.56 O1- +ATOM 3240 N PHE B 378 10.377 1.208 76.358 1.00 45.18 N +ATOM 3241 CA PHE B 378 9.451 0.152 75.962 1.00 44.03 C +ATOM 3242 C PHE B 378 9.219 -0.756 77.159 1.00 48.28 C +ATOM 3243 O PHE B 378 10.142 -1.013 77.926 1.00 48.99 O +ATOM 3244 CB PHE B 378 10.048 -0.728 74.827 1.00 44.54 C +ATOM 3245 CG PHE B 378 9.812 -0.193 73.438 1.00 44.40 C +ATOM 3246 CD1 PHE B 378 10.634 0.792 72.907 1.00 45.80 C +ATOM 3247 CD2 PHE B 378 8.751 -0.657 72.669 1.00 44.34 C +ATOM 3248 CE1 PHE B 378 10.389 1.311 71.643 1.00 46.76 C +ATOM 3249 CE2 PHE B 378 8.520 -0.157 71.395 1.00 46.16 C +ATOM 3250 CZ PHE B 378 9.344 0.817 70.882 1.00 45.09 C +ATOM 3251 N LYS B 379 8.000 -1.283 77.288 1.00 43.62 N +ATOM 3252 CA LYS B 379 7.688 -2.353 78.225 1.00 41.98 C +ATOM 3253 C LYS B 379 7.953 -3.590 77.320 1.00 45.37 C +ATOM 3254 O LYS B 379 7.472 -3.624 76.175 1.00 44.89 O +ATOM 3255 CB LYS B 379 6.214 -2.298 78.649 1.00 43.15 C +ATOM 3256 CG LYS B 379 5.910 -1.204 79.645 1.00 51.81 C +ATOM 3257 CD LYS B 379 4.440 -1.212 80.007 1.00 63.45 C +ATOM 3258 CE LYS B 379 3.630 -0.238 79.185 1.00 66.88 C +ATOM 3259 NZ LYS B 379 4.039 1.172 79.463 1.00 69.66 N1+ +ATOM 3260 N VAL B 380 8.779 -4.547 77.776 1.00 40.65 N +ATOM 3261 CA VAL B 380 9.156 -5.675 76.929 1.00 39.19 C +ATOM 3262 C VAL B 380 8.759 -7.024 77.506 1.00 44.52 C +ATOM 3263 O VAL B 380 8.933 -7.253 78.695 1.00 45.12 O +ATOM 3264 CB VAL B 380 10.692 -5.638 76.626 1.00 41.53 C +ATOM 3265 CG1 VAL B 380 11.110 -6.722 75.620 1.00 41.69 C +ATOM 3266 CG2 VAL B 380 11.157 -4.256 76.160 1.00 40.35 C +ATOM 3267 N VAL B 381 8.312 -7.950 76.643 1.00 40.03 N +ATOM 3268 CA VAL B 381 8.116 -9.354 76.987 1.00 39.33 C +ATOM 3269 C VAL B 381 9.149 -10.113 76.137 1.00 43.60 C +ATOM 3270 O VAL B 381 9.226 -9.909 74.930 1.00 43.26 O +ATOM 3271 CB VAL B 381 6.660 -9.854 76.851 1.00 43.08 C +ATOM 3272 CG1 VAL B 381 6.582 -11.376 76.945 1.00 41.58 C +ATOM 3273 CG2 VAL B 381 5.792 -9.209 77.933 1.00 43.15 C +ATOM 3274 N SER B 382 10.041 -10.845 76.796 1.00 42.31 N +ATOM 3275 CA SER B 382 11.130 -11.602 76.185 1.00 43.64 C +ATOM 3276 C SER B 382 10.921 -13.064 76.463 1.00 47.28 C +ATOM 3277 O SER B 382 10.912 -13.464 77.629 1.00 47.36 O +ATOM 3278 CB SER B 382 12.469 -11.148 76.741 1.00 50.68 C +ATOM 3279 OG SER B 382 12.689 -9.858 76.226 1.00 68.96 O +ATOM 3280 N LEU B 383 10.678 -13.851 75.411 1.00 42.67 N +ATOM 3281 CA LEU B 383 10.367 -15.277 75.567 1.00 42.96 C +ATOM 3282 C LEU B 383 11.289 -16.167 74.784 1.00 49.74 C +ATOM 3283 O LEU B 383 11.562 -15.890 73.619 1.00 50.63 O +ATOM 3284 CB LEU B 383 8.877 -15.581 75.217 1.00 41.74 C +ATOM 3285 CG LEU B 383 7.819 -14.852 76.061 1.00 44.98 C +ATOM 3286 CD1 LEU B 383 6.425 -15.008 75.474 1.00 44.36 C +ATOM 3287 CD2 LEU B 383 7.804 -15.349 77.496 1.00 47.85 C +ATOM 3288 N LEU B 384 11.793 -17.227 75.423 1.00 47.80 N +ATOM 3289 CA LEU B 384 12.671 -18.181 74.737 1.00 47.55 C +ATOM 3290 C LEU B 384 11.990 -19.508 74.520 1.00 50.88 C +ATOM 3291 O LEU B 384 11.197 -19.928 75.365 1.00 51.18 O +ATOM 3292 CB LEU B 384 13.968 -18.453 75.516 1.00 47.08 C +ATOM 3293 CG LEU B 384 14.942 -17.329 75.794 1.00 51.98 C +ATOM 3294 CD1 LEU B 384 16.162 -17.896 76.506 1.00 52.74 C +ATOM 3295 CD2 LEU B 384 15.374 -16.581 74.503 1.00 54.56 C +ATOM 3296 N ASP B 385 12.358 -20.205 73.433 1.00 47.41 N +ATOM 3297 CA ASP B 385 11.921 -21.575 73.103 1.00 47.87 C +ATOM 3298 C ASP B 385 10.435 -21.853 73.264 1.00 51.43 C +ATOM 3299 O ASP B 385 10.031 -22.603 74.163 1.00 50.39 O +ATOM 3300 CB ASP B 385 12.738 -22.588 73.938 1.00 49.84 C +ATOM 3301 CG ASP B 385 14.206 -22.550 73.616 1.00 52.98 C +ATOM 3302 OD1 ASP B 385 14.542 -22.362 72.429 1.00 53.65 O +ATOM 3303 OD2 ASP B 385 15.024 -22.703 74.554 1.00 53.91 O1- +ATOM 3304 N LEU B 386 9.614 -21.247 72.405 1.00 49.92 N +ATOM 3305 CA LEU B 386 8.162 -21.432 72.501 1.00 49.76 C +ATOM 3306 C LEU B 386 7.646 -22.443 71.493 1.00 55.14 C +ATOM 3307 O LEU B 386 8.113 -22.483 70.354 1.00 55.04 O +ATOM 3308 CB LEU B 386 7.413 -20.093 72.316 1.00 49.00 C +ATOM 3309 CG LEU B 386 7.731 -18.929 73.238 1.00 51.95 C +ATOM 3310 CD1 LEU B 386 6.787 -17.790 72.967 1.00 51.44 C +ATOM 3311 CD2 LEU B 386 7.656 -19.335 74.705 1.00 51.63 C +ATOM 3312 N THR B 387 6.655 -23.235 71.908 1.00 52.53 N +ATOM 3313 CA THR B 387 5.961 -24.193 71.047 1.00 52.60 C +ATOM 3314 C THR B 387 4.958 -23.397 70.194 1.00 61.21 C +ATOM 3315 O THR B 387 4.784 -22.193 70.412 1.00 61.19 O +ATOM 3316 CB THR B 387 5.221 -25.227 71.893 1.00 52.92 C +ATOM 3317 CG2 THR B 387 6.151 -26.077 72.760 1.00 43.21 C +ATOM 3318 OG1 THR B 387 4.244 -24.561 72.688 1.00 57.89 O +ATOM 3319 N GLU B 388 4.278 -24.068 69.248 1.00 60.88 N +ATOM 3320 CA GLU B 388 3.280 -23.437 68.381 1.00 61.16 C +ATOM 3321 C GLU B 388 2.183 -22.714 69.160 1.00 63.78 C +ATOM 3322 O GLU B 388 1.992 -21.516 68.948 1.00 64.14 O +ATOM 3323 CB GLU B 388 2.697 -24.467 67.403 1.00 62.52 C +ATOM 3324 CG GLU B 388 1.716 -23.879 66.401 1.00 72.02 C +ATOM 3325 CD GLU B 388 0.703 -24.867 65.857 1.00 90.06 C +ATOM 3326 OE1 GLU B 388 0.990 -26.088 65.873 1.00 86.15 O +ATOM 3327 OE2 GLU B 388 -0.377 -24.418 65.407 1.00 72.99 O1- +ATOM 3328 N TYR B 389 1.497 -23.431 70.072 1.00 59.33 N +ATOM 3329 CA TYR B 389 0.410 -22.913 70.912 1.00 59.48 C +ATOM 3330 C TYR B 389 0.867 -21.689 71.741 1.00 61.11 C +ATOM 3331 O TYR B 389 0.139 -20.692 71.826 1.00 60.50 O +ATOM 3332 CB TYR B 389 -0.168 -24.068 71.783 1.00 62.09 C +ATOM 3333 CG TYR B 389 -1.061 -23.661 72.946 1.00 66.94 C +ATOM 3334 CD1 TYR B 389 -2.394 -23.297 72.740 1.00 69.52 C +ATOM 3335 CD2 TYR B 389 -0.601 -23.729 74.263 1.00 68.35 C +ATOM 3336 CE1 TYR B 389 -3.224 -22.938 73.811 1.00 69.92 C +ATOM 3337 CE2 TYR B 389 -1.423 -23.380 75.340 1.00 69.36 C +ATOM 3338 CZ TYR B 389 -2.731 -22.981 75.108 1.00 78.03 C +ATOM 3339 OH TYR B 389 -3.525 -22.625 76.176 1.00 83.39 O +ATOM 3340 N GLU B 390 2.101 -21.757 72.299 1.00 54.75 N +ATOM 3341 CA GLU B 390 2.719 -20.697 73.091 1.00 51.78 C +ATOM 3342 C GLU B 390 2.976 -19.445 72.267 1.00 51.97 C +ATOM 3343 O GLU B 390 2.592 -18.352 72.703 1.00 50.78 O +ATOM 3344 CB GLU B 390 3.997 -21.192 73.765 1.00 52.51 C +ATOM 3345 CG GLU B 390 3.728 -22.136 74.923 1.00 52.77 C +ATOM 3346 CD GLU B 390 4.883 -23.019 75.336 1.00 62.78 C +ATOM 3347 OE1 GLU B 390 6.006 -22.840 74.812 1.00 58.46 O +ATOM 3348 OE2 GLU B 390 4.663 -23.885 76.211 1.00 56.68 O1- +ATOM 3349 N MET B 391 3.553 -19.605 71.052 1.00 46.46 N +ATOM 3350 CA MET B 391 3.814 -18.484 70.137 1.00 45.41 C +ATOM 3351 C MET B 391 2.533 -17.766 69.709 1.00 50.12 C +ATOM 3352 O MET B 391 2.490 -16.536 69.691 1.00 48.86 O +ATOM 3353 CB MET B 391 4.590 -18.948 68.904 1.00 47.41 C +ATOM 3354 CG MET B 391 6.040 -19.161 69.150 1.00 50.54 C +ATOM 3355 SD MET B 391 6.916 -19.642 67.645 1.00 54.71 S +ATOM 3356 CE MET B 391 7.091 -18.066 66.839 1.00 50.92 C +ATOM 3357 N ARG B 392 1.476 -18.539 69.409 1.00 48.97 N +ATOM 3358 CA ARG B 392 0.180 -18.004 69.004 1.00 48.99 C +ATOM 3359 C ARG B 392 -0.429 -17.179 70.110 1.00 52.73 C +ATOM 3360 O ARG B 392 -0.904 -16.081 69.829 1.00 52.90 O +ATOM 3361 CB ARG B 392 -0.778 -19.120 68.537 1.00 49.92 C +ATOM 3362 CG ARG B 392 -0.313 -19.816 67.265 1.00 55.32 C +ATOM 3363 CD ARG B 392 -1.460 -20.482 66.522 1.00 63.01 C +ATOM 3364 NE ARG B 392 -0.950 -21.430 65.531 1.00 56.79 N +ATOM 3365 CZ ARG B 392 -0.575 -21.123 64.294 1.00 64.97 C +ATOM 3366 NH1 ARG B 392 -0.092 -22.056 63.494 1.00 56.46 N1+ +ATOM 3367 NH2 ARG B 392 -0.683 -19.878 63.848 1.00 56.43 N +ATOM 3368 N ASN B 393 -0.379 -17.679 71.368 1.00 49.63 N +ATOM 3369 CA ASN B 393 -0.909 -16.984 72.549 1.00 50.31 C +ATOM 3370 C ASN B 393 -0.181 -15.672 72.775 1.00 55.72 C +ATOM 3371 O ASN B 393 -0.822 -14.642 72.997 1.00 56.22 O +ATOM 3372 CB ASN B 393 -0.767 -17.837 73.806 1.00 55.07 C +ATOM 3373 CG ASN B 393 -1.635 -19.064 73.870 1.00 76.92 C +ATOM 3374 ND2 ASN B 393 -1.219 -20.012 74.693 1.00 65.11 N +ATOM 3375 OD1 ASN B 393 -2.675 -19.168 73.217 1.00 72.39 O +ATOM 3376 N ALA B 394 1.167 -15.716 72.703 1.00 52.04 N +ATOM 3377 CA ALA B 394 2.027 -14.557 72.885 1.00 50.84 C +ATOM 3378 C ALA B 394 1.752 -13.464 71.826 1.00 52.58 C +ATOM 3379 O ALA B 394 1.501 -12.318 72.204 1.00 52.18 O +ATOM 3380 CB ALA B 394 3.496 -14.980 72.887 1.00 51.10 C +ATOM 3381 N VAL B 395 1.728 -13.832 70.524 1.00 47.61 N +ATOM 3382 CA VAL B 395 1.475 -12.898 69.400 1.00 46.86 C +ATOM 3383 C VAL B 395 0.056 -12.296 69.466 1.00 52.44 C +ATOM 3384 O VAL B 395 -0.072 -11.071 69.421 1.00 52.81 O +ATOM 3385 CB VAL B 395 1.807 -13.521 68.015 1.00 49.41 C +ATOM 3386 CG1 VAL B 395 1.443 -12.577 66.879 1.00 48.79 C +ATOM 3387 CG2 VAL B 395 3.284 -13.913 67.928 1.00 49.01 C +ATOM 3388 N ASP B 396 -0.988 -13.133 69.657 1.00 50.14 N +ATOM 3389 CA ASP B 396 -2.378 -12.663 69.795 1.00 50.42 C +ATOM 3390 C ASP B 396 -2.564 -11.674 70.930 1.00 52.45 C +ATOM 3391 O ASP B 396 -3.341 -10.733 70.781 1.00 54.63 O +ATOM 3392 CB ASP B 396 -3.370 -13.827 69.980 1.00 52.69 C +ATOM 3393 CG ASP B 396 -3.476 -14.804 68.832 1.00 62.92 C +ATOM 3394 OD1 ASP B 396 -3.219 -14.396 67.671 1.00 64.26 O +ATOM 3395 OD2 ASP B 396 -3.831 -15.978 69.088 1.00 71.72 O1- +ATOM 3396 N GLU B 397 -1.874 -11.881 72.057 1.00 46.47 N +ATOM 3397 CA GLU B 397 -1.973 -10.975 73.207 1.00 46.03 C +ATOM 3398 C GLU B 397 -1.179 -9.678 73.003 1.00 51.45 C +ATOM 3399 O GLU B 397 -1.581 -8.628 73.504 1.00 52.54 O +ATOM 3400 CB GLU B 397 -1.561 -11.669 74.495 1.00 47.13 C +ATOM 3401 CG GLU B 397 -2.641 -12.605 75.008 1.00 53.69 C +ATOM 3402 CD GLU B 397 -2.400 -13.237 76.360 1.00 75.72 C +ATOM 3403 OE1 GLU B 397 -1.580 -12.703 77.140 1.00 59.96 O +ATOM 3404 OE2 GLU B 397 -3.030 -14.281 76.637 1.00 81.56 O1- +ATOM 3405 N PHE B 398 -0.061 -9.746 72.267 1.00 46.67 N +ATOM 3406 CA PHE B 398 0.734 -8.562 71.944 1.00 44.54 C +ATOM 3407 C PHE B 398 -0.107 -7.602 71.060 1.00 49.95 C +ATOM 3408 O PHE B 398 -0.107 -6.390 71.284 1.00 50.68 O +ATOM 3409 CB PHE B 398 2.019 -8.973 71.210 1.00 43.75 C +ATOM 3410 CG PHE B 398 2.712 -7.842 70.494 1.00 43.45 C +ATOM 3411 CD1 PHE B 398 3.446 -6.893 71.203 1.00 44.96 C +ATOM 3412 CD2 PHE B 398 2.653 -7.735 69.106 1.00 43.45 C +ATOM 3413 CE1 PHE B 398 4.095 -5.849 70.536 1.00 44.77 C +ATOM 3414 CE2 PHE B 398 3.294 -6.686 68.444 1.00 45.37 C +ATOM 3415 CZ PHE B 398 4.022 -5.756 69.162 1.00 42.94 C +ATOM 3416 N LEU B 399 -0.809 -8.168 70.071 1.00 46.60 N +ATOM 3417 CA LEU B 399 -1.648 -7.444 69.120 1.00 47.05 C +ATOM 3418 C LEU B 399 -2.794 -6.697 69.795 1.00 55.61 C +ATOM 3419 O LEU B 399 -3.126 -5.601 69.351 1.00 57.75 O +ATOM 3420 CB LEU B 399 -2.182 -8.393 68.038 1.00 46.73 C +ATOM 3421 CG LEU B 399 -1.157 -9.039 67.105 1.00 50.32 C +ATOM 3422 CD1 LEU B 399 -1.800 -10.123 66.262 1.00 50.20 C +ATOM 3423 CD2 LEU B 399 -0.488 -8.025 66.218 1.00 52.14 C +ATOM 3424 N LEU B 400 -3.366 -7.257 70.883 1.00 52.67 N +ATOM 3425 CA LEU B 400 -4.457 -6.639 71.642 1.00 53.78 C +ATOM 3426 C LEU B 400 -4.026 -5.363 72.353 1.00 59.11 C +ATOM 3427 O LEU B 400 -4.876 -4.549 72.720 1.00 60.27 O +ATOM 3428 CB LEU B 400 -5.055 -7.634 72.664 1.00 54.40 C +ATOM 3429 CG LEU B 400 -5.950 -8.775 72.128 1.00 59.30 C +ATOM 3430 CD1 LEU B 400 -6.259 -9.752 73.218 1.00 58.95 C +ATOM 3431 CD2 LEU B 400 -7.273 -8.249 71.598 1.00 61.42 C +ATOM 3432 N LEU B 401 -2.706 -5.196 72.563 1.00 55.80 N +ATOM 3433 CA LEU B 401 -2.105 -4.021 73.213 1.00 54.89 C +ATOM 3434 C LEU B 401 -1.969 -2.859 72.228 1.00 56.00 C +ATOM 3435 O LEU B 401 -1.656 -1.740 72.636 1.00 54.50 O +ATOM 3436 CB LEU B 401 -0.670 -4.355 73.698 1.00 54.72 C +ATOM 3437 CG LEU B 401 -0.448 -5.434 74.740 1.00 57.47 C +ATOM 3438 CD1 LEU B 401 1.010 -5.684 74.889 1.00 56.30 C +ATOM 3439 CD2 LEU B 401 -1.009 -5.024 76.076 1.00 59.87 C +ATOM 3440 N LEU B 402 -2.119 -3.137 70.933 1.00 52.45 N +ATOM 3441 CA LEU B 402 -1.853 -2.148 69.899 1.00 52.55 C +ATOM 3442 C LEU B 402 -3.029 -1.185 69.639 1.00 58.45 C +ATOM 3443 O LEU B 402 -3.627 -1.174 68.564 1.00 58.81 O +ATOM 3444 CB LEU B 402 -1.351 -2.843 68.623 1.00 51.93 C +ATOM 3445 CG LEU B 402 -0.093 -3.698 68.789 1.00 55.28 C +ATOM 3446 CD1 LEU B 402 0.278 -4.368 67.479 1.00 54.69 C +ATOM 3447 CD2 LEU B 402 1.079 -2.881 69.336 1.00 56.62 C +ATOM 3448 N ASP B 403 -3.294 -0.325 70.639 1.00 57.17 N +ATOM 3449 CA ASP B 403 -4.337 0.703 70.608 1.00 57.92 C +ATOM 3450 C ASP B 403 -3.854 1.898 69.756 1.00 62.45 C +ATOM 3451 O ASP B 403 -2.674 1.944 69.396 1.00 62.26 O +ATOM 3452 CB ASP B 403 -4.695 1.160 72.042 1.00 60.10 C +ATOM 3453 CG ASP B 403 -5.174 0.059 72.976 1.00 71.45 C +ATOM 3454 OD1 ASP B 403 -6.201 -0.588 72.658 1.00 72.58 O +ATOM 3455 OD2 ASP B 403 -4.535 -0.138 74.038 1.00 76.73 O1- +ATOM 3456 N LYS B 404 -4.761 2.853 69.447 1.00 58.39 N +ATOM 3457 CA LYS B 404 -4.485 4.049 68.646 1.00 58.61 C +ATOM 3458 C LYS B 404 -3.296 4.845 69.212 1.00 60.10 C +ATOM 3459 O LYS B 404 -3.280 5.174 70.392 1.00 59.54 O +ATOM 3460 CB LYS B 404 -5.744 4.935 68.530 1.00 61.72 C +ATOM 3461 CG LYS B 404 -5.715 5.940 67.391 1.00 80.70 C +ATOM 3462 CD LYS B 404 -6.936 6.843 67.434 1.00 93.05 C +ATOM 3463 CE LYS B 404 -7.064 7.728 66.216 1.00102.74 C +ATOM 3464 NZ LYS B 404 -7.912 8.907 66.512 1.00107.65 N1+ +ATOM 3465 N GLY B 405 -2.284 5.063 68.376 1.00 53.96 N +ATOM 3466 CA GLY B 405 -1.083 5.812 68.743 1.00 52.85 C +ATOM 3467 C GLY B 405 0.002 5.047 69.469 1.00 55.35 C +ATOM 3468 O GLY B 405 1.066 5.605 69.757 1.00 55.51 O +ATOM 3469 N VAL B 406 -0.249 3.772 69.785 1.00 50.19 N +ATOM 3470 CA VAL B 406 0.739 2.956 70.492 1.00 49.04 C +ATOM 3471 C VAL B 406 1.872 2.592 69.516 1.00 51.36 C +ATOM 3472 O VAL B 406 1.608 2.394 68.329 1.00 51.84 O +ATOM 3473 CB VAL B 406 0.052 1.706 71.145 1.00 51.64 C +ATOM 3474 CG1 VAL B 406 1.056 0.620 71.556 1.00 50.05 C +ATOM 3475 CG2 VAL B 406 -0.821 2.122 72.333 1.00 51.46 C +ATOM 3476 N TYR B 407 3.112 2.542 70.010 1.00 45.63 N +ATOM 3477 CA TYR B 407 4.271 2.083 69.243 1.00 44.10 C +ATOM 3478 C TYR B 407 4.488 0.642 69.657 1.00 47.44 C +ATOM 3479 O TYR B 407 4.671 0.359 70.835 1.00 46.29 O +ATOM 3480 CB TYR B 407 5.558 2.887 69.547 1.00 42.71 C +ATOM 3481 CG TYR B 407 5.678 4.248 68.896 1.00 42.56 C +ATOM 3482 CD1 TYR B 407 4.540 4.964 68.500 1.00 45.43 C +ATOM 3483 CD2 TYR B 407 6.919 4.861 68.746 1.00 41.62 C +ATOM 3484 CE1 TYR B 407 4.645 6.235 67.945 1.00 45.28 C +ATOM 3485 CE2 TYR B 407 7.034 6.126 68.183 1.00 41.90 C +ATOM 3486 CZ TYR B 407 5.894 6.818 67.806 1.00 51.82 C +ATOM 3487 OH TYR B 407 6.012 8.091 67.311 1.00 52.85 O +ATOM 3488 N GLY B 408 4.457 -0.249 68.682 1.00 44.67 N +ATOM 3489 CA GLY B 408 4.701 -1.660 68.900 1.00 43.95 C +ATOM 3490 C GLY B 408 5.957 -2.144 68.214 1.00 50.18 C +ATOM 3491 O GLY B 408 6.346 -1.623 67.166 1.00 51.48 O +ATOM 3492 N LEU B 409 6.607 -3.145 68.799 1.00 45.15 N +ATOM 3493 CA LEU B 409 7.731 -3.792 68.174 1.00 43.65 C +ATOM 3494 C LEU B 409 7.601 -5.293 68.402 1.00 45.98 C +ATOM 3495 O LEU B 409 7.443 -5.724 69.541 1.00 44.65 O +ATOM 3496 CB LEU B 409 9.086 -3.237 68.632 1.00 43.67 C +ATOM 3497 CG LEU B 409 10.323 -3.732 67.813 1.00 47.09 C +ATOM 3498 CD1 LEU B 409 11.361 -2.645 67.670 1.00 46.79 C +ATOM 3499 CD2 LEU B 409 10.945 -4.984 68.428 1.00 46.39 C +ATOM 3500 N LEU B 410 7.614 -6.079 67.312 1.00 41.58 N +ATOM 3501 CA LEU B 410 7.588 -7.534 67.365 1.00 41.04 C +ATOM 3502 C LEU B 410 8.916 -8.020 66.787 1.00 45.56 C +ATOM 3503 O LEU B 410 9.291 -7.612 65.690 1.00 45.50 O +ATOM 3504 CB LEU B 410 6.383 -8.106 66.579 1.00 41.71 C +ATOM 3505 CG LEU B 410 6.229 -9.644 66.446 1.00 46.49 C +ATOM 3506 CD1 LEU B 410 6.195 -10.344 67.790 1.00 46.22 C +ATOM 3507 CD2 LEU B 410 4.961 -9.990 65.718 1.00 51.57 C +ATOM 3508 N TYR B 411 9.653 -8.837 67.550 1.00 40.41 N +ATOM 3509 CA TYR B 411 10.920 -9.395 67.100 1.00 38.90 C +ATOM 3510 C TYR B 411 10.907 -10.909 67.213 1.00 43.96 C +ATOM 3511 O TYR B 411 10.572 -11.452 68.265 1.00 43.11 O +ATOM 3512 CB TYR B 411 12.099 -8.827 67.889 1.00 38.95 C +ATOM 3513 CG TYR B 411 13.434 -9.467 67.561 1.00 39.26 C +ATOM 3514 CD1 TYR B 411 14.167 -9.066 66.447 1.00 40.37 C +ATOM 3515 CD2 TYR B 411 14.003 -10.417 68.412 1.00 40.42 C +ATOM 3516 CE1 TYR B 411 15.410 -9.629 66.159 1.00 41.10 C +ATOM 3517 CE2 TYR B 411 15.254 -10.979 68.140 1.00 41.17 C +ATOM 3518 CZ TYR B 411 15.952 -10.585 67.010 1.00 48.24 C +ATOM 3519 OH TYR B 411 17.180 -11.141 66.731 1.00 50.96 O +ATOM 3520 N TYR B 412 11.298 -11.589 66.140 1.00 41.01 N +ATOM 3521 CA TYR B 412 11.402 -13.026 66.195 1.00 41.14 C +ATOM 3522 C TYR B 412 12.765 -13.445 65.689 1.00 44.89 C +ATOM 3523 O TYR B 412 13.200 -12.968 64.650 1.00 44.31 O +ATOM 3524 CB TYR B 412 10.269 -13.714 65.414 1.00 42.62 C +ATOM 3525 CG TYR B 412 10.528 -15.191 65.228 1.00 42.81 C +ATOM 3526 CD1 TYR B 412 10.286 -16.093 66.258 1.00 44.51 C +ATOM 3527 CD2 TYR B 412 11.115 -15.672 64.063 1.00 42.85 C +ATOM 3528 CE1 TYR B 412 10.583 -17.443 66.118 1.00 46.85 C +ATOM 3529 CE2 TYR B 412 11.405 -17.025 63.905 1.00 43.43 C +ATOM 3530 CZ TYR B 412 11.134 -17.908 64.934 1.00 52.82 C +ATOM 3531 OH TYR B 412 11.439 -19.240 64.799 1.00 52.87 O +ATOM 3532 N ALA B 413 13.448 -14.309 66.443 1.00 43.18 N +ATOM 3533 CA ALA B 413 14.739 -14.901 66.065 1.00 43.27 C +ATOM 3534 C ALA B 413 14.612 -16.409 66.255 1.00 48.63 C +ATOM 3535 O ALA B 413 14.111 -16.879 67.284 1.00 46.39 O +ATOM 3536 CB ALA B 413 15.875 -14.336 66.901 1.00 43.85 C +ATOM 3537 N GLY B 414 14.929 -17.125 65.183 1.00 47.37 N +ATOM 3538 CA GLY B 414 14.869 -18.574 65.123 1.00 48.57 C +ATOM 3539 C GLY B 414 14.798 -19.080 63.698 1.00 55.35 C +ATOM 3540 O GLY B 414 15.128 -18.349 62.754 1.00 52.97 O +ATOM 3541 N HIS B 415 14.318 -20.325 63.535 1.00 54.72 N +ATOM 3542 CA HIS B 415 14.141 -20.892 62.203 1.00 55.64 C +ATOM 3543 C HIS B 415 12.930 -20.285 61.533 1.00 65.53 C +ATOM 3544 O HIS B 415 11.893 -20.016 62.157 1.00 65.50 O +ATOM 3545 CB HIS B 415 13.985 -22.420 62.232 1.00 55.87 C +ATOM 3546 CG HIS B 415 15.243 -23.163 62.529 1.00 59.21 C +ATOM 3547 CD2 HIS B 415 15.490 -24.075 63.489 1.00 60.76 C +ATOM 3548 ND1 HIS B 415 16.380 -23.018 61.741 1.00 61.35 N +ATOM 3549 CE1 HIS B 415 17.291 -23.799 62.287 1.00 60.57 C +ATOM 3550 NE2 HIS B 415 16.799 -24.463 63.336 1.00 60.83 N +ATOM 3551 N GLY B 416 13.102 -20.048 60.256 1.00 66.70 N +ATOM 3552 CA GLY B 416 12.052 -19.544 59.403 1.00 68.57 C +ATOM 3553 C GLY B 416 12.125 -20.169 58.037 1.00 78.23 C +ATOM 3554 O GLY B 416 13.198 -20.617 57.612 1.00 78.21 O +ATOM 3555 N TYR B 417 10.981 -20.223 57.345 1.00 78.37 N +ATOM 3556 CA TYR B 417 10.968 -20.755 55.996 1.00 79.74 C +ATOM 3557 C TYR B 417 9.988 -20.024 55.095 1.00 85.94 C +ATOM 3558 O TYR B 417 9.086 -19.339 55.573 1.00 84.89 O +ATOM 3559 CB TYR B 417 10.765 -22.275 55.993 1.00 81.23 C +ATOM 3560 CG TYR B 417 9.337 -22.759 55.966 1.00 83.46 C +ATOM 3561 CD1 TYR B 417 8.538 -22.695 57.101 1.00 85.56 C +ATOM 3562 CD2 TYR B 417 8.821 -23.396 54.841 1.00 84.45 C +ATOM 3563 CE1 TYR B 417 7.237 -23.190 57.096 1.00 87.22 C +ATOM 3564 CE2 TYR B 417 7.523 -23.892 54.823 1.00 85.32 C +ATOM 3565 CZ TYR B 417 6.733 -23.779 55.950 1.00 94.20 C +ATOM 3566 OH TYR B 417 5.460 -24.275 55.927 1.00 98.47 O +ATOM 3567 N GLU B 418 10.222 -20.126 53.787 1.00 85.71 N +ATOM 3568 CA GLU B 418 9.388 -19.519 52.769 1.00 87.18 C +ATOM 3569 C GLU B 418 8.763 -20.607 51.891 1.00 94.44 C +ATOM 3570 O GLU B 418 9.454 -21.543 51.477 1.00 94.13 O +ATOM 3571 CB GLU B 418 10.183 -18.498 51.953 1.00 88.69 C +ATOM 3572 CG GLU B 418 9.384 -17.234 51.695 1.00103.27 C +ATOM 3573 CD GLU B 418 10.090 -16.181 50.865 1.00129.05 C +ATOM 3574 OE1 GLU B 418 11.171 -15.713 51.290 1.00124.82 O +ATOM 3575 OE2 GLU B 418 9.543 -15.796 49.806 1.00124.20 O1- +ATOM 3576 N ASN B 419 7.438 -20.514 51.677 1.00 93.44 N +ATOM 3577 CA ASN B 419 6.630 -21.432 50.873 1.00 94.07 C +ATOM 3578 C ASN B 419 5.682 -20.625 49.988 1.00 99.55 C +ATOM 3579 O ASN B 419 4.657 -20.123 50.465 1.00 99.00 O +ATOM 3580 CB ASN B 419 5.860 -22.412 51.771 1.00 94.25 C +ATOM 3581 CG ASN B 419 5.388 -23.664 51.081 1.00115.02 C +ATOM 3582 ND2 ASN B 419 4.252 -24.184 51.526 1.00105.17 N +ATOM 3583 OD1 ASN B 419 6.056 -24.210 50.193 1.00110.13 O +ATOM 3584 N PHE B 420 6.061 -20.476 48.703 1.00 97.84 N +ATOM 3585 CA PHE B 420 5.337 -19.739 47.656 1.00 98.73 C +ATOM 3586 C PHE B 420 5.187 -18.244 48.001 1.00 99.91 C +ATOM 3587 O PHE B 420 4.069 -17.707 48.039 1.00 99.13 O +ATOM 3588 CB PHE B 420 3.978 -20.404 47.287 1.00101.79 C +ATOM 3589 CG PHE B 420 4.003 -21.890 46.984 1.00104.68 C +ATOM 3590 CD1 PHE B 420 4.688 -22.382 45.874 1.00108.69 C +ATOM 3591 CD2 PHE B 420 3.298 -22.790 47.777 1.00107.73 C +ATOM 3592 CE1 PHE B 420 4.709 -23.755 45.595 1.00110.07 C +ATOM 3593 CE2 PHE B 420 3.314 -24.163 47.494 1.00110.97 C +ATOM 3594 CZ PHE B 420 4.022 -24.636 46.407 1.00109.30 C +ATOM 3595 N GLY B 421 6.329 -17.602 48.274 1.00 93.72 N +ATOM 3596 CA GLY B 421 6.398 -16.185 48.617 1.00 91.94 C +ATOM 3597 C GLY B 421 6.027 -15.830 50.047 1.00 91.95 C +ATOM 3598 O GLY B 421 6.377 -14.740 50.511 1.00 92.20 O +ATOM 3599 N ASN B 422 5.291 -16.730 50.755 1.00 84.03 N +ATOM 3600 CA ASN B 422 4.864 -16.535 52.144 1.00 81.44 C +ATOM 3601 C ASN B 422 5.900 -17.061 53.150 1.00 79.37 C +ATOM 3602 O ASN B 422 6.347 -18.206 53.033 1.00 78.19 O +ATOM 3603 CB ASN B 422 3.515 -17.199 52.404 1.00 83.70 C +ATOM 3604 CG ASN B 422 2.347 -16.505 51.760 1.00115.58 C +ATOM 3605 ND2 ASN B 422 1.873 -17.057 50.651 1.00110.81 N +ATOM 3606 OD1 ASN B 422 1.809 -15.525 52.289 1.00107.41 O +ATOM 3607 N SER B 423 6.266 -16.232 54.156 1.00 71.26 N +ATOM 3608 CA SER B 423 7.205 -16.659 55.203 1.00 68.10 C +ATOM 3609 C SER B 423 6.480 -17.122 56.478 1.00 66.58 C +ATOM 3610 O SER B 423 5.325 -16.770 56.722 1.00 63.73 O +ATOM 3611 CB SER B 423 8.279 -15.614 55.479 1.00 70.64 C +ATOM 3612 OG SER B 423 7.735 -14.316 55.632 1.00 82.71 O +ATOM 3613 N PHE B 424 7.133 -18.018 57.224 1.00 63.13 N +ATOM 3614 CA PHE B 424 6.592 -18.629 58.440 1.00 62.33 C +ATOM 3615 C PHE B 424 7.656 -18.700 59.530 1.00 65.79 C +ATOM 3616 O PHE B 424 8.825 -18.938 59.233 1.00 65.42 O +ATOM 3617 CB PHE B 424 6.043 -20.052 58.149 1.00 63.80 C +ATOM 3618 CG PHE B 424 4.890 -20.096 57.173 1.00 65.26 C +ATOM 3619 CD1 PHE B 424 5.115 -20.091 55.796 1.00 67.88 C +ATOM 3620 CD2 PHE B 424 3.575 -20.131 57.625 1.00 66.47 C +ATOM 3621 CE1 PHE B 424 4.044 -20.049 54.895 1.00 67.57 C +ATOM 3622 CE2 PHE B 424 2.506 -20.114 56.720 1.00 67.53 C +ATOM 3623 CZ PHE B 424 2.749 -20.081 55.365 1.00 65.18 C +ATOM 3624 N MET B 425 7.241 -18.494 60.791 1.00 61.38 N +ATOM 3625 CA MET B 425 8.098 -18.590 61.975 1.00 59.51 C +ATOM 3626 C MET B 425 7.936 -20.018 62.506 1.00 60.41 C +ATOM 3627 O MET B 425 6.811 -20.476 62.745 1.00 57.39 O +ATOM 3628 CB MET B 425 7.702 -17.560 63.034 1.00 61.44 C +ATOM 3629 CG MET B 425 7.906 -16.129 62.588 1.00 65.04 C +ATOM 3630 SD MET B 425 7.065 -15.018 63.718 1.00 69.31 S +ATOM 3631 CE MET B 425 5.554 -14.956 62.974 1.00 66.18 C +ATOM 3632 N VAL B 426 9.065 -20.730 62.635 1.00 56.36 N +ATOM 3633 CA VAL B 426 9.088 -22.128 63.047 1.00 55.53 C +ATOM 3634 C VAL B 426 9.177 -22.313 64.577 1.00 61.33 C +ATOM 3635 O VAL B 426 10.223 -22.027 65.167 1.00 60.98 O +ATOM 3636 CB VAL B 426 10.202 -22.884 62.306 1.00 59.09 C +ATOM 3637 CG1 VAL B 426 10.234 -24.357 62.708 1.00 58.98 C +ATOM 3638 CG2 VAL B 426 10.047 -22.730 60.796 1.00 59.07 C +ATOM 3639 N PRO B 427 8.111 -22.864 65.222 1.00 58.46 N +ATOM 3640 CA PRO B 427 8.162 -23.094 66.681 1.00 57.77 C +ATOM 3641 C PRO B 427 9.070 -24.269 67.031 1.00 63.01 C +ATOM 3642 O PRO B 427 9.376 -25.063 66.141 1.00 64.44 O +ATOM 3643 CB PRO B 427 6.701 -23.370 67.044 1.00 59.34 C +ATOM 3644 CG PRO B 427 5.894 -22.956 65.834 1.00 64.42 C +ATOM 3645 CD PRO B 427 6.796 -23.260 64.681 1.00 60.18 C +ATOM 3646 N VAL B 428 9.513 -24.393 68.304 1.00 58.78 N +ATOM 3647 CA VAL B 428 10.477 -25.436 68.720 1.00 58.15 C +ATOM 3648 C VAL B 428 9.918 -26.878 68.651 1.00 65.04 C +ATOM 3649 O VAL B 428 10.704 -27.824 68.545 1.00 64.16 O +ATOM 3650 CB VAL B 428 11.152 -25.164 70.093 1.00 60.27 C +ATOM 3651 CG1 VAL B 428 12.008 -23.904 70.026 1.00 60.39 C +ATOM 3652 CG2 VAL B 428 10.146 -25.113 71.242 1.00 58.87 C +ATOM 3653 N ASP B 429 8.585 -27.040 68.695 1.00 64.64 N +ATOM 3654 CA ASP B 429 7.925 -28.349 68.618 1.00 65.29 C +ATOM 3655 C ASP B 429 7.558 -28.752 67.161 1.00 73.81 C +ATOM 3656 O ASP B 429 6.847 -29.738 66.975 1.00 73.51 O +ATOM 3657 CB ASP B 429 6.676 -28.369 69.523 1.00 65.57 C +ATOM 3658 CG ASP B 429 5.555 -27.437 69.099 1.00 63.54 C +ATOM 3659 OD1 ASP B 429 5.837 -26.451 68.370 1.00 60.03 O +ATOM 3660 OD2 ASP B 429 4.413 -27.637 69.571 1.00 68.92 O1- +ATOM 3661 N ALA B 430 8.038 -27.994 66.142 1.00 74.66 N +ATOM 3662 CA ALA B 430 7.770 -28.246 64.713 1.00 76.25 C +ATOM 3663 C ALA B 430 8.352 -29.576 64.208 1.00 85.51 C +ATOM 3664 O ALA B 430 9.553 -29.833 64.390 1.00 85.42 O +ATOM 3665 CB ALA B 430 8.275 -27.100 63.857 1.00 76.58 C +ATOM 3666 N PRO B 431 7.511 -30.432 63.571 1.00 85.82 N +ATOM 3667 CA PRO B 431 8.015 -31.733 63.081 1.00 86.36 C +ATOM 3668 C PRO B 431 8.860 -31.579 61.830 1.00 90.80 C +ATOM 3669 O PRO B 431 8.690 -30.598 61.116 1.00 90.10 O +ATOM 3670 CB PRO B 431 6.737 -32.542 62.804 1.00 88.07 C +ATOM 3671 CG PRO B 431 5.581 -31.688 63.303 1.00 92.40 C +ATOM 3672 CD PRO B 431 6.070 -30.277 63.281 1.00 87.77 C +ATOM 3673 N ASN B 432 9.784 -32.527 61.588 1.00 88.77 N +ATOM 3674 CA ASN B 432 10.667 -32.527 60.417 1.00 89.27 C +ATOM 3675 C ASN B 432 10.035 -33.412 59.317 1.00 95.18 C +ATOM 3676 O ASN B 432 9.795 -34.596 59.579 1.00 94.87 O +ATOM 3677 CB ASN B 432 12.075 -33.029 60.807 1.00 88.41 C +ATOM 3678 CG ASN B 432 13.213 -32.779 59.827 1.00105.13 C +ATOM 3679 ND2 ASN B 432 13.008 -31.953 58.793 1.00 89.20 N +ATOM 3680 OD1 ASN B 432 14.319 -33.308 60.008 1.00101.25 O +ATOM 3681 N PRO B 433 9.699 -32.875 58.110 1.00 92.54 N +ATOM 3682 CA PRO B 433 9.883 -31.487 57.634 1.00 92.18 C +ATOM 3683 C PRO B 433 8.734 -30.553 58.015 1.00 94.46 C +ATOM 3684 O PRO B 433 7.655 -31.033 58.383 1.00 93.26 O +ATOM 3685 CB PRO B 433 10.009 -31.668 56.116 1.00 94.12 C +ATOM 3686 CG PRO B 433 9.115 -32.859 55.809 1.00 98.57 C +ATOM 3687 CD PRO B 433 9.082 -33.721 57.064 1.00 94.22 C +ATOM 3688 N TYR B 434 8.965 -29.219 57.918 1.00 90.87 N +ATOM 3689 CA TYR B 434 7.976 -28.175 58.252 1.00 89.94 C +ATOM 3690 C TYR B 434 6.646 -28.389 57.507 1.00 94.36 C +ATOM 3691 O TYR B 434 6.628 -28.945 56.407 1.00 94.53 O +ATOM 3692 CB TYR B 434 8.465 -26.759 57.857 1.00 89.95 C +ATOM 3693 CG TYR B 434 9.866 -26.312 58.225 1.00 89.80 C +ATOM 3694 CD1 TYR B 434 10.330 -26.406 59.533 1.00 91.48 C +ATOM 3695 CD2 TYR B 434 10.652 -25.615 57.313 1.00 90.01 C +ATOM 3696 CE1 TYR B 434 11.586 -25.914 59.894 1.00 92.34 C +ATOM 3697 CE2 TYR B 434 11.905 -25.114 57.663 1.00 90.75 C +ATOM 3698 CZ TYR B 434 12.367 -25.258 58.957 1.00 97.04 C +ATOM 3699 OH TYR B 434 13.604 -24.755 59.299 1.00 95.97 O +ATOM 3700 N ARG B 435 5.552 -27.894 58.092 1.00 90.08 N +ATOM 3701 CA ARG B 435 4.203 -27.901 57.531 1.00 89.27 C +ATOM 3702 C ARG B 435 3.628 -26.544 57.961 1.00 91.69 C +ATOM 3703 O ARG B 435 3.539 -26.289 59.160 1.00 91.74 O +ATOM 3704 CB ARG B 435 3.366 -29.052 58.126 1.00 90.24 C +ATOM 3705 CG ARG B 435 3.805 -30.475 57.770 1.00103.97 C +ATOM 3706 CD ARG B 435 3.343 -31.502 58.800 1.00115.33 C +ATOM 3707 NE ARG B 435 1.881 -31.606 58.879 1.00128.89 N +ATOM 3708 CZ ARG B 435 1.205 -31.977 59.965 1.00144.73 C +ATOM 3709 NH1 ARG B 435 1.848 -32.283 61.087 1.00131.87 N1+ +ATOM 3710 NH2 ARG B 435 -0.121 -32.036 59.939 1.00130.36 N +ATOM 3711 N SER B 436 3.282 -25.662 57.005 1.00 86.58 N +ATOM 3712 CA SER B 436 2.792 -24.296 57.261 1.00 85.53 C +ATOM 3713 C SER B 436 1.748 -24.179 58.393 1.00 87.48 C +ATOM 3714 O SER B 436 1.741 -23.175 59.110 1.00 87.54 O +ATOM 3715 CB SER B 436 2.275 -23.662 55.976 1.00 89.48 C +ATOM 3716 OG SER B 436 1.007 -24.167 55.596 1.00 99.50 O +ATOM 3717 N GLU B 437 0.898 -25.212 58.565 1.00 82.61 N +ATOM 3718 CA GLU B 437 -0.146 -25.269 59.600 1.00 81.36 C +ATOM 3719 C GLU B 437 0.421 -25.393 61.046 1.00 81.47 C +ATOM 3720 O GLU B 437 -0.295 -25.078 61.995 1.00 80.39 O +ATOM 3721 CB GLU B 437 -1.177 -26.373 59.290 1.00 82.96 C +ATOM 3722 CG GLU B 437 -0.637 -27.800 59.374 1.00 97.59 C +ATOM 3723 CD GLU B 437 -0.050 -28.413 58.113 1.00124.34 C +ATOM 3724 OE1 GLU B 437 0.021 -29.663 58.060 1.00120.69 O +ATOM 3725 OE2 GLU B 437 0.368 -27.663 57.198 1.00116.18 O1- +ATOM 3726 N ASN B 438 1.690 -25.860 61.195 1.00 76.17 N +ATOM 3727 CA ASN B 438 2.417 -25.983 62.473 1.00 75.42 C +ATOM 3728 C ASN B 438 3.202 -24.695 62.784 1.00 75.89 C +ATOM 3729 O ASN B 438 3.724 -24.539 63.887 1.00 75.94 O +ATOM 3730 CB ASN B 438 3.423 -27.142 62.414 1.00 75.28 C +ATOM 3731 CG ASN B 438 2.820 -28.495 62.199 1.00100.24 C +ATOM 3732 ND2 ASN B 438 3.402 -29.199 61.260 1.00 90.74 N +ATOM 3733 OD1 ASN B 438 1.894 -28.940 62.904 1.00 94.57 O +ATOM 3734 N CYS B 439 3.331 -23.819 61.780 1.00 68.54 N +ATOM 3735 CA CYS B 439 4.097 -22.600 61.835 1.00 66.16 C +ATOM 3736 C CYS B 439 3.228 -21.362 61.911 1.00 67.70 C +ATOM 3737 O CYS B 439 2.010 -21.454 61.734 1.00 68.44 O +ATOM 3738 CB CYS B 439 5.049 -22.553 60.651 1.00 66.06 C +ATOM 3739 SG CYS B 439 6.260 -23.897 60.632 1.00 69.79 S +ATOM 3740 N LEU B 440 3.842 -20.202 62.235 1.00 61.29 N +ATOM 3741 CA LEU B 440 3.108 -18.939 62.324 1.00 59.06 C +ATOM 3742 C LEU B 440 3.297 -18.145 61.056 1.00 60.89 C +ATOM 3743 O LEU B 440 4.430 -17.864 60.663 1.00 58.33 O +ATOM 3744 CB LEU B 440 3.485 -18.114 63.575 1.00 58.21 C +ATOM 3745 CG LEU B 440 2.715 -18.430 64.863 1.00 60.68 C +ATOM 3746 CD1 LEU B 440 3.176 -19.771 65.486 1.00 59.68 C +ATOM 3747 CD2 LEU B 440 2.852 -17.294 65.853 1.00 58.92 C +ATOM 3748 N CYS B 441 2.175 -17.833 60.385 1.00 58.90 N +ATOM 3749 CA CYS B 441 2.171 -17.097 59.133 1.00 59.52 C +ATOM 3750 C CYS B 441 2.488 -15.615 59.350 1.00 60.03 C +ATOM 3751 O CYS B 441 1.730 -14.905 60.014 1.00 58.88 O +ATOM 3752 CB CYS B 441 0.857 -17.293 58.381 1.00 60.97 C +ATOM 3753 SG CYS B 441 0.750 -16.338 56.847 1.00 65.66 S +ATOM 3754 N VAL B 442 3.599 -15.163 58.758 1.00 54.54 N +ATOM 3755 CA VAL B 442 4.097 -13.795 58.847 1.00 54.46 C +ATOM 3756 C VAL B 442 3.108 -12.777 58.256 1.00 62.53 C +ATOM 3757 O VAL B 442 2.764 -11.786 58.919 1.00 63.61 O +ATOM 3758 CB VAL B 442 5.505 -13.717 58.213 1.00 57.45 C +ATOM 3759 CG1 VAL B 442 5.941 -12.275 57.992 1.00 57.74 C +ATOM 3760 CG2 VAL B 442 6.527 -14.460 59.063 1.00 56.93 C +ATOM 3761 N GLN B 443 2.644 -13.046 57.015 1.00 59.28 N +ATOM 3762 CA GLN B 443 1.706 -12.221 56.259 1.00 58.57 C +ATOM 3763 C GLN B 443 0.354 -12.058 56.962 1.00 59.26 C +ATOM 3764 O GLN B 443 -0.261 -10.998 56.848 1.00 58.42 O +ATOM 3765 CB GLN B 443 1.551 -12.745 54.819 1.00 60.03 C +ATOM 3766 CG GLN B 443 2.657 -12.250 53.861 1.00 79.06 C +ATOM 3767 CD GLN B 443 4.015 -12.903 54.077 1.00106.19 C +ATOM 3768 NE2 GLN B 443 5.083 -12.136 53.858 1.00 93.54 N +ATOM 3769 OE1 GLN B 443 4.129 -14.095 54.416 1.00103.21 O +ATOM 3770 N ASN B 444 -0.087 -13.071 57.710 1.00 54.75 N +ATOM 3771 CA ASN B 444 -1.326 -12.942 58.466 1.00 55.05 C +ATOM 3772 C ASN B 444 -1.142 -11.968 59.633 1.00 59.21 C +ATOM 3773 O ASN B 444 -2.057 -11.198 59.925 1.00 60.91 O +ATOM 3774 CB ASN B 444 -1.864 -14.301 58.910 1.00 58.80 C +ATOM 3775 CG ASN B 444 -3.112 -14.220 59.749 1.00 81.38 C +ATOM 3776 ND2 ASN B 444 -4.234 -13.766 59.198 1.00 75.26 N +ATOM 3777 OD1 ASN B 444 -3.067 -14.513 60.928 1.00 79.35 O +ATOM 3778 N ILE B 445 0.055 -11.966 60.267 1.00 54.30 N +ATOM 3779 CA ILE B 445 0.399 -11.038 61.360 1.00 53.93 C +ATOM 3780 C ILE B 445 0.459 -9.604 60.804 1.00 56.02 C +ATOM 3781 O ILE B 445 -0.072 -8.695 61.436 1.00 55.92 O +ATOM 3782 CB ILE B 445 1.697 -11.455 62.120 1.00 56.73 C +ATOM 3783 CG1 ILE B 445 1.499 -12.787 62.869 1.00 55.71 C +ATOM 3784 CG2 ILE B 445 2.187 -10.342 63.086 1.00 57.02 C +ATOM 3785 CD1 ILE B 445 2.768 -13.498 63.187 1.00 51.26 C +ATOM 3786 N LEU B 446 1.068 -9.415 59.622 1.00 52.73 N +ATOM 3787 CA LEU B 446 1.122 -8.109 58.937 1.00 53.32 C +ATOM 3788 C LEU B 446 -0.294 -7.616 58.617 1.00 60.88 C +ATOM 3789 O LEU B 446 -0.612 -6.452 58.895 1.00 62.45 O +ATOM 3790 CB LEU B 446 1.971 -8.162 57.657 1.00 52.92 C +ATOM 3791 CG LEU B 446 3.484 -8.309 57.836 1.00 57.05 C +ATOM 3792 CD1 LEU B 446 4.155 -8.568 56.493 1.00 57.25 C +ATOM 3793 CD2 LEU B 446 4.105 -7.076 58.512 1.00 56.28 C +ATOM 3794 N LYS B 447 -1.164 -8.521 58.125 1.00 57.29 N +ATOM 3795 CA LYS B 447 -2.576 -8.229 57.841 1.00 57.77 C +ATOM 3796 C LYS B 447 -3.280 -7.759 59.137 1.00 60.92 C +ATOM 3797 O LYS B 447 -3.944 -6.721 59.130 1.00 61.59 O +ATOM 3798 CB LYS B 447 -3.258 -9.478 57.208 1.00 60.73 C +ATOM 3799 CG LYS B 447 -4.783 -9.457 57.172 1.00 84.01 C +ATOM 3800 CD LYS B 447 -5.370 -10.819 56.772 1.00 96.52 C +ATOM 3801 CE LYS B 447 -6.726 -11.098 57.396 1.00104.46 C +ATOM 3802 NZ LYS B 447 -6.609 -11.787 58.715 1.00112.26 N1+ +ATOM 3803 N LEU B 448 -3.079 -8.488 60.252 1.00 56.49 N +ATOM 3804 CA LEU B 448 -3.678 -8.126 61.540 1.00 56.67 C +ATOM 3805 C LEU B 448 -3.140 -6.814 62.087 1.00 61.83 C +ATOM 3806 O LEU B 448 -3.894 -6.052 62.699 1.00 62.37 O +ATOM 3807 CB LEU B 448 -3.561 -9.257 62.567 1.00 56.60 C +ATOM 3808 CG LEU B 448 -4.320 -10.549 62.236 1.00 60.64 C +ATOM 3809 CD1 LEU B 448 -3.924 -11.648 63.178 1.00 60.21 C +ATOM 3810 CD2 LEU B 448 -5.827 -10.350 62.255 1.00 62.44 C +ATOM 3811 N MET B 449 -1.855 -6.526 61.818 1.00 57.84 N +ATOM 3812 CA MET B 449 -1.221 -5.277 62.207 1.00 57.44 C +ATOM 3813 C MET B 449 -1.809 -4.103 61.409 1.00 62.36 C +ATOM 3814 O MET B 449 -1.996 -3.030 61.968 1.00 61.59 O +ATOM 3815 CB MET B 449 0.288 -5.375 61.992 1.00 59.76 C +ATOM 3816 CG MET B 449 1.016 -6.152 63.067 1.00 63.23 C +ATOM 3817 SD MET B 449 2.732 -6.429 62.593 1.00 66.85 S +ATOM 3818 CE MET B 449 3.461 -6.853 64.140 1.00 63.00 C +ATOM 3819 N GLN B 450 -2.127 -4.321 60.110 1.00 61.96 N +ATOM 3820 CA GLN B 450 -2.715 -3.318 59.197 1.00 62.96 C +ATOM 3821 C GLN B 450 -4.051 -2.760 59.707 1.00 68.69 C +ATOM 3822 O GLN B 450 -4.311 -1.572 59.548 1.00 68.18 O +ATOM 3823 CB GLN B 450 -2.871 -3.892 57.782 1.00 64.62 C +ATOM 3824 CG GLN B 450 -1.583 -3.873 56.945 1.00 83.92 C +ATOM 3825 CD GLN B 450 -1.562 -4.913 55.836 1.00102.54 C +ATOM 3826 NE2 GLN B 450 -0.375 -5.444 55.546 1.00 91.67 N +ATOM 3827 OE1 GLN B 450 -2.587 -5.234 55.210 1.00 96.05 O +ATOM 3828 N GLU B 451 -4.859 -3.617 60.373 1.00 66.63 N +ATOM 3829 CA GLU B 451 -6.161 -3.316 60.978 1.00 66.37 C +ATOM 3830 C GLU B 451 -6.044 -2.388 62.201 1.00 72.44 C +ATOM 3831 O GLU B 451 -7.070 -1.943 62.732 1.00 73.73 O +ATOM 3832 CB GLU B 451 -6.866 -4.633 61.382 1.00 67.66 C +ATOM 3833 CG GLU B 451 -7.257 -5.532 60.210 1.00 78.88 C +ATOM 3834 CD GLU B 451 -7.748 -6.930 60.551 1.00106.36 C +ATOM 3835 OE1 GLU B 451 -8.428 -7.098 61.589 1.00101.77 O +ATOM 3836 OE2 GLU B 451 -7.483 -7.858 59.753 1.00106.56 O1- +ATOM 3837 N LYS B 452 -4.804 -2.119 62.668 1.00 68.27 N +ATOM 3838 CA LYS B 452 -4.523 -1.287 63.840 1.00 67.33 C +ATOM 3839 C LYS B 452 -4.268 0.168 63.480 1.00 71.46 C +ATOM 3840 O LYS B 452 -3.857 0.468 62.361 1.00 72.21 O +ATOM 3841 CB LYS B 452 -3.333 -1.847 64.662 1.00 69.02 C +ATOM 3842 CG LYS B 452 -3.429 -3.322 65.054 1.00 66.57 C +ATOM 3843 CD LYS B 452 -4.475 -3.590 66.110 1.00 68.76 C +ATOM 3844 CE LYS B 452 -4.619 -5.063 66.362 1.00 70.75 C +ATOM 3845 NZ LYS B 452 -5.527 -5.314 67.503 1.00 78.88 N1+ +ATOM 3846 N GLU B 453 -4.498 1.066 64.440 1.00 67.36 N +ATOM 3847 CA GLU B 453 -4.290 2.500 64.271 1.00 67.48 C +ATOM 3848 C GLU B 453 -3.078 2.943 65.087 1.00 68.83 C +ATOM 3849 O GLU B 453 -3.056 4.049 65.643 1.00 69.41 O +ATOM 3850 CB GLU B 453 -5.559 3.279 64.657 1.00 69.63 C +ATOM 3851 CG GLU B 453 -6.756 2.947 63.777 1.00 83.83 C +ATOM 3852 CD GLU B 453 -8.017 3.737 64.065 1.00115.19 C +ATOM 3853 OE1 GLU B 453 -8.703 4.113 63.087 1.00105.96 O +ATOM 3854 OE2 GLU B 453 -8.322 3.977 65.258 1.00117.43 O1- +ATOM 3855 N THR B 454 -2.060 2.057 65.154 1.00 61.90 N +ATOM 3856 CA THR B 454 -0.801 2.285 65.853 1.00 60.26 C +ATOM 3857 C THR B 454 -0.084 3.514 65.283 1.00 63.62 C +ATOM 3858 O THR B 454 -0.250 3.846 64.106 1.00 65.02 O +ATOM 3859 CB THR B 454 0.109 1.046 65.725 1.00 64.29 C +ATOM 3860 CG2 THR B 454 -0.259 -0.056 66.675 1.00 62.83 C +ATOM 3861 OG1 THR B 454 0.066 0.553 64.390 1.00 56.83 O +ATOM 3862 N GLY B 455 0.714 4.168 66.114 1.00 57.53 N +ATOM 3863 CA GLY B 455 1.528 5.292 65.690 1.00 55.94 C +ATOM 3864 C GLY B 455 2.730 4.779 64.920 1.00 58.02 C +ATOM 3865 O GLY B 455 3.232 5.456 64.017 1.00 58.85 O +ATOM 3866 N LEU B 456 3.189 3.557 65.279 1.00 50.00 N +ATOM 3867 CA LEU B 456 4.308 2.853 64.686 1.00 47.39 C +ATOM 3868 C LEU B 456 4.225 1.391 65.063 1.00 51.05 C +ATOM 3869 O LEU B 456 3.975 1.054 66.227 1.00 50.12 O +ATOM 3870 CB LEU B 456 5.661 3.454 65.138 1.00 46.65 C +ATOM 3871 CG LEU B 456 6.939 2.892 64.497 1.00 51.25 C +ATOM 3872 CD1 LEU B 456 6.952 3.097 62.972 1.00 51.59 C +ATOM 3873 CD2 LEU B 456 8.184 3.493 65.138 1.00 50.65 C +ATOM 3874 N ASN B 457 4.435 0.520 64.073 1.00 46.40 N +ATOM 3875 CA ASN B 457 4.489 -0.903 64.270 1.00 45.61 C +ATOM 3876 C ASN B 457 5.680 -1.474 63.532 1.00 48.15 C +ATOM 3877 O ASN B 457 5.743 -1.418 62.307 1.00 47.98 O +ATOM 3878 CB ASN B 457 3.186 -1.599 63.907 1.00 48.81 C +ATOM 3879 CG ASN B 457 2.949 -2.829 64.757 1.00 83.95 C +ATOM 3880 ND2 ASN B 457 1.749 -3.326 64.709 1.00 80.70 N +ATOM 3881 OD1 ASN B 457 3.835 -3.345 65.474 1.00 82.09 O +ATOM 3882 N VAL B 458 6.660 -1.954 64.290 1.00 43.70 N +ATOM 3883 CA VAL B 458 7.899 -2.498 63.757 1.00 42.95 C +ATOM 3884 C VAL B 458 7.889 -4.025 63.919 1.00 48.38 C +ATOM 3885 O VAL B 458 7.807 -4.520 65.031 1.00 49.42 O +ATOM 3886 CB VAL B 458 9.150 -1.826 64.386 1.00 45.42 C +ATOM 3887 CG1 VAL B 458 10.426 -2.383 63.793 1.00 45.45 C +ATOM 3888 CG2 VAL B 458 9.115 -0.317 64.224 1.00 44.85 C +ATOM 3889 N PHE B 459 7.956 -4.763 62.816 1.00 45.21 N +ATOM 3890 CA PHE B 459 7.992 -6.225 62.861 1.00 44.76 C +ATOM 3891 C PHE B 459 9.314 -6.634 62.245 1.00 48.75 C +ATOM 3892 O PHE B 459 9.522 -6.443 61.047 1.00 49.17 O +ATOM 3893 CB PHE B 459 6.795 -6.831 62.105 1.00 46.21 C +ATOM 3894 CG PHE B 459 6.601 -8.337 62.112 1.00 47.21 C +ATOM 3895 CD1 PHE B 459 7.429 -9.164 62.862 1.00 49.47 C +ATOM 3896 CD2 PHE B 459 5.575 -8.921 61.377 1.00 49.43 C +ATOM 3897 CE1 PHE B 459 7.233 -10.544 62.878 1.00 50.91 C +ATOM 3898 CE2 PHE B 459 5.396 -10.297 61.370 1.00 52.68 C +ATOM 3899 CZ PHE B 459 6.210 -11.102 62.140 1.00 50.99 C +ATOM 3900 N LEU B 460 10.233 -7.123 63.086 1.00 44.46 N +ATOM 3901 CA LEU B 460 11.570 -7.548 62.693 1.00 43.49 C +ATOM 3902 C LEU B 460 11.704 -9.059 62.749 1.00 49.14 C +ATOM 3903 O LEU B 460 11.496 -9.656 63.806 1.00 48.51 O +ATOM 3904 CB LEU B 460 12.630 -6.899 63.591 1.00 43.57 C +ATOM 3905 CG LEU B 460 12.691 -5.367 63.633 1.00 48.46 C +ATOM 3906 CD1 LEU B 460 13.807 -4.916 64.531 1.00 48.04 C +ATOM 3907 CD2 LEU B 460 12.889 -4.751 62.234 1.00 49.37 C +ATOM 3908 N LEU B 461 12.008 -9.683 61.601 1.00 48.10 N +ATOM 3909 CA LEU B 461 12.228 -11.114 61.503 1.00 49.88 C +ATOM 3910 C LEU B 461 13.686 -11.326 61.292 1.00 55.43 C +ATOM 3911 O LEU B 461 14.276 -10.761 60.363 1.00 55.72 O +ATOM 3912 CB LEU B 461 11.487 -11.731 60.320 1.00 50.89 C +ATOM 3913 CG LEU B 461 10.005 -11.927 60.396 1.00 56.02 C +ATOM 3914 CD1 LEU B 461 9.546 -12.522 59.116 1.00 57.93 C +ATOM 3915 CD2 LEU B 461 9.639 -12.886 61.494 1.00 58.85 C +ATOM 3916 N ASP B 462 14.282 -12.126 62.164 1.00 52.28 N +ATOM 3917 CA ASP B 462 15.706 -12.437 62.112 1.00 51.83 C +ATOM 3918 C ASP B 462 15.756 -13.954 62.029 1.00 57.07 C +ATOM 3919 O ASP B 462 16.034 -14.651 63.009 1.00 56.54 O +ATOM 3920 CB ASP B 462 16.368 -11.890 63.377 1.00 53.04 C +ATOM 3921 CG ASP B 462 17.865 -11.946 63.415 1.00 61.48 C +ATOM 3922 OD1 ASP B 462 18.470 -12.450 62.436 1.00 62.96 O +ATOM 3923 OD2 ASP B 462 18.444 -11.468 64.415 1.00 62.65 O1- +ATOM 3924 N MET B 463 15.412 -14.454 60.847 1.00 56.21 N +ATOM 3925 CA MET B 463 15.269 -15.872 60.612 1.00 58.41 C +ATOM 3926 C MET B 463 16.454 -16.531 60.007 1.00 63.37 C +ATOM 3927 O MET B 463 17.238 -15.931 59.290 1.00 62.90 O +ATOM 3928 CB MET B 463 14.020 -16.157 59.780 1.00 61.95 C +ATOM 3929 CG MET B 463 12.787 -15.560 60.392 1.00 67.46 C +ATOM 3930 SD MET B 463 11.229 -16.287 59.921 1.00 74.48 S +ATOM 3931 CE MET B 463 11.372 -16.338 58.076 1.00 71.28 C +ATOM 3932 N CYS B 464 16.575 -17.786 60.322 1.00 63.11 N +ATOM 3933 CA CYS B 464 17.601 -18.658 59.816 1.00 65.47 C +ATOM 3934 C CYS B 464 16.956 -19.561 58.749 1.00 67.12 C +ATOM 3935 O CYS B 464 15.954 -20.236 59.031 1.00 64.86 O +ATOM 3936 CB CYS B 464 18.188 -19.467 60.965 1.00 67.82 C +ATOM 3937 SG CYS B 464 19.092 -20.937 60.445 1.00 73.14 S +ATOM 3938 N ARG B 465 17.508 -19.529 57.520 1.00 64.09 N +ATOM 3939 CA ARG B 465 17.053 -20.357 56.386 1.00 96.79 C +ATOM 3940 C ARG B 465 18.099 -21.415 55.989 1.00107.47 C +ATOM 3941 O ARG B 465 18.734 -22.033 56.848 1.00 70.55 O +ATOM 3942 CB ARG B 465 16.688 -19.489 55.171 1.00 96.81 C +ATOM 3943 CG ARG B 465 15.292 -18.881 55.238 1.00105.51 C +ATOM 3944 CD ARG B 465 14.530 -19.109 53.945 1.00115.79 C +ATOM 3945 NE ARG B 465 13.887 -17.886 53.459 1.00125.61 N +ATOM 3946 CZ ARG B 465 14.454 -17.016 52.627 1.00140.99 C +ATOM 3947 NH1 ARG B 465 15.688 -17.221 52.178 1.00131.13 N1+ +ATOM 3948 NH2 ARG B 465 13.795 -15.932 52.243 1.00124.05 N +ATOM 3949 N THR B 483 -4.254 4.362 58.869 1.00 81.71 N +ATOM 3950 CA THR B 483 -2.860 3.965 58.653 1.00 81.43 C +ATOM 3951 C THR B 483 -2.237 3.389 59.935 1.00 82.07 C +ATOM 3952 O THR B 483 -2.286 4.011 61.002 1.00 83.45 O +ATOM 3953 CB THR B 483 -2.002 5.104 58.001 1.00 95.53 C +ATOM 3954 CG2 THR B 483 -1.873 6.357 58.879 1.00 93.61 C +ATOM 3955 OG1 THR B 483 -0.689 4.618 57.675 1.00 99.34 O +ATOM 3956 N ALA B 484 -1.662 2.186 59.810 1.00 73.92 N +ATOM 3957 CA ALA B 484 -0.982 1.439 60.863 1.00 71.25 C +ATOM 3958 C ALA B 484 0.508 1.804 61.035 1.00 70.39 C +ATOM 3959 O ALA B 484 1.065 1.521 62.096 1.00 69.68 O +ATOM 3960 CB ALA B 484 -1.124 -0.051 60.595 1.00 71.68 C +ATOM 3961 N ASN B 485 1.146 2.432 60.012 1.00 62.81 N +ATOM 3962 CA ASN B 485 2.572 2.799 60.000 1.00 60.56 C +ATOM 3963 C ASN B 485 3.470 1.594 60.319 1.00 61.57 C +ATOM 3964 O ASN B 485 4.241 1.620 61.284 1.00 62.59 O +ATOM 3965 CB ASN B 485 2.885 3.950 60.956 1.00 59.32 C +ATOM 3966 CG ASN B 485 2.483 5.331 60.545 1.00 82.45 C +ATOM 3967 ND2 ASN B 485 2.620 5.689 59.266 1.00 71.48 N +ATOM 3968 OD1 ASN B 485 2.162 6.140 61.410 1.00 79.41 O +ATOM 3969 N ILE B 486 3.334 0.534 59.523 1.00 54.29 N +ATOM 3970 CA ILE B 486 4.098 -0.706 59.645 1.00 52.29 C +ATOM 3971 C ILE B 486 5.440 -0.589 58.949 1.00 54.38 C +ATOM 3972 O ILE B 486 5.515 -0.099 57.837 1.00 54.99 O +ATOM 3973 CB ILE B 486 3.279 -1.943 59.143 1.00 54.22 C +ATOM 3974 CG1 ILE B 486 1.953 -2.055 59.904 1.00 54.17 C +ATOM 3975 CG2 ILE B 486 4.092 -3.265 59.203 1.00 52.44 C +ATOM 3976 CD1 ILE B 486 1.015 -2.962 59.326 1.00 59.99 C +ATOM 3977 N VAL B 487 6.493 -1.028 59.622 1.00 49.24 N +ATOM 3978 CA VAL B 487 7.866 -1.109 59.126 1.00 46.47 C +ATOM 3979 C VAL B 487 8.244 -2.571 59.373 1.00 50.39 C +ATOM 3980 O VAL B 487 8.188 -3.048 60.502 1.00 50.20 O +ATOM 3981 CB VAL B 487 8.826 -0.102 59.808 1.00 48.83 C +ATOM 3982 CG1 VAL B 487 10.252 -0.286 59.321 1.00 48.17 C +ATOM 3983 CG2 VAL B 487 8.365 1.337 59.577 1.00 48.38 C +ATOM 3984 N PHE B 488 8.477 -3.310 58.294 1.00 47.50 N +ATOM 3985 CA PHE B 488 8.800 -4.712 58.333 1.00 47.79 C +ATOM 3986 C PHE B 488 10.230 -4.927 57.878 1.00 53.19 C +ATOM 3987 O PHE B 488 10.596 -4.498 56.803 1.00 53.85 O +ATOM 3988 CB PHE B 488 7.800 -5.498 57.474 1.00 50.00 C +ATOM 3989 CG PHE B 488 8.071 -6.977 57.296 1.00 51.67 C +ATOM 3990 CD1 PHE B 488 8.012 -7.848 58.379 1.00 54.39 C +ATOM 3991 CD2 PHE B 488 8.333 -7.505 56.037 1.00 53.39 C +ATOM 3992 CE1 PHE B 488 8.259 -9.209 58.211 1.00 54.58 C +ATOM 3993 CE2 PHE B 488 8.554 -8.874 55.870 1.00 55.26 C +ATOM 3994 CZ PHE B 488 8.528 -9.710 56.959 1.00 53.08 C +ATOM 3995 N GLY B 489 11.026 -5.553 58.726 1.00 50.08 N +ATOM 3996 CA GLY B 489 12.416 -5.876 58.450 1.00 49.12 C +ATOM 3997 C GLY B 489 12.559 -7.375 58.411 1.00 54.97 C +ATOM 3998 O GLY B 489 12.278 -8.052 59.397 1.00 53.69 O +ATOM 3999 N TYR B 490 12.899 -7.911 57.237 1.00 55.03 N +ATOM 4000 CA TYR B 490 13.050 -9.334 57.005 1.00 55.89 C +ATOM 4001 C TYR B 490 14.517 -9.665 56.744 1.00 58.82 C +ATOM 4002 O TYR B 490 15.036 -9.398 55.663 1.00 58.35 O +ATOM 4003 CB TYR B 490 12.121 -9.765 55.864 1.00 58.93 C +ATOM 4004 CG TYR B 490 12.077 -11.251 55.588 1.00 64.49 C +ATOM 4005 CD1 TYR B 490 12.268 -12.176 56.607 1.00 66.75 C +ATOM 4006 CD2 TYR B 490 11.777 -11.733 54.319 1.00 67.03 C +ATOM 4007 CE1 TYR B 490 12.217 -13.542 56.359 1.00 68.92 C +ATOM 4008 CE2 TYR B 490 11.719 -13.101 54.060 1.00 68.69 C +ATOM 4009 CZ TYR B 490 11.922 -14.002 55.089 1.00 76.91 C +ATOM 4010 OH TYR B 490 11.838 -15.352 54.845 1.00 80.67 O +ATOM 4011 N ALA B 491 15.190 -10.184 57.772 1.00 55.82 N +ATOM 4012 CA ALA B 491 16.584 -10.584 57.719 1.00 56.11 C +ATOM 4013 C ALA B 491 16.698 -12.095 57.595 1.00 61.80 C +ATOM 4014 O ALA B 491 15.998 -12.831 58.286 1.00 60.88 O +ATOM 4015 CB ALA B 491 17.319 -10.091 58.958 1.00 56.76 C +ATOM 4016 N THR B 492 17.521 -12.558 56.660 1.00 62.27 N +ATOM 4017 CA THR B 492 17.749 -14.000 56.481 1.00 63.70 C +ATOM 4018 C THR B 492 19.228 -14.279 56.411 1.00 70.82 C +ATOM 4019 O THR B 492 19.992 -13.502 55.828 1.00 71.03 O +ATOM 4020 CB THR B 492 17.009 -14.604 55.268 1.00 70.51 C +ATOM 4021 CG2 THR B 492 15.539 -14.844 55.530 1.00 68.34 C +ATOM 4022 OG1 THR B 492 17.173 -13.759 54.138 1.00 72.88 O +ATOM 4023 N CYS B 493 19.626 -15.372 57.035 1.00 69.89 N +ATOM 4024 CA CYS B 493 20.994 -15.852 57.034 1.00 72.04 C +ATOM 4025 C CYS B 493 20.931 -17.356 56.829 1.00 78.28 C +ATOM 4026 O CYS B 493 19.875 -17.953 57.064 1.00 76.47 O +ATOM 4027 CB CYS B 493 21.719 -15.478 58.330 1.00 73.11 C +ATOM 4028 SG CYS B 493 21.090 -16.311 59.815 1.00 77.54 S +ATOM 4029 N GLN B 494 22.031 -17.971 56.355 1.00 78.47 N +ATOM 4030 CA GLN B 494 22.040 -19.427 56.192 1.00 79.16 C +ATOM 4031 C GLN B 494 22.401 -20.013 57.533 1.00 82.90 C +ATOM 4032 O GLN B 494 23.177 -19.414 58.286 1.00 81.66 O +ATOM 4033 CB GLN B 494 23.069 -19.897 55.141 1.00 80.87 C +ATOM 4034 CG GLN B 494 22.784 -19.444 53.717 1.00106.73 C +ATOM 4035 CD GLN B 494 23.961 -18.683 53.153 1.00136.75 C +ATOM 4036 NE2 GLN B 494 24.503 -19.177 52.048 1.00132.95 N +ATOM 4037 OE1 GLN B 494 24.394 -17.650 53.690 1.00131.88 O +ATOM 4038 N GLY B 495 21.859 -21.188 57.815 1.00 81.10 N +ATOM 4039 CA GLY B 495 22.199 -21.916 59.027 1.00 81.76 C +ATOM 4040 C GLY B 495 23.644 -22.374 58.964 1.00 87.22 C +ATOM 4041 O GLY B 495 24.215 -22.489 57.867 1.00 87.14 O +ATOM 4042 N ALA B 496 24.259 -22.594 60.134 1.00 84.10 N +ATOM 4043 CA ALA B 496 25.641 -23.057 60.195 1.00 84.15 C +ATOM 4044 C ALA B 496 25.756 -24.464 59.590 1.00 89.03 C +ATOM 4045 O ALA B 496 24.912 -25.336 59.850 1.00 89.23 O +ATOM 4046 CB ALA B 496 26.139 -23.057 61.632 1.00 84.82 C +ATOM 4047 N GLU B 497 26.766 -24.641 58.723 1.00 84.90 N +ATOM 4048 CA GLU B 497 27.095 -25.917 58.090 1.00 83.93 C +ATOM 4049 C GLU B 497 27.726 -26.829 59.149 1.00 83.64 C +ATOM 4050 O GLU B 497 28.332 -26.333 60.102 1.00 82.55 O +ATOM 4051 CB GLU B 497 27.979 -25.733 56.837 1.00 85.83 C +ATOM 4052 CG GLU B 497 29.103 -24.708 56.960 1.00101.88 C +ATOM 4053 CD GLU B 497 28.892 -23.339 56.330 1.00131.31 C +ATOM 4054 OE1 GLU B 497 27.742 -22.837 56.330 1.00136.34 O +ATOM 4055 OE2 GLU B 497 29.897 -22.748 55.870 1.00122.68 O1- +ATOM 4056 N ALA B 498 27.519 -28.151 59.021 1.00 78.00 N +ATOM 4057 CA ALA B 498 27.944 -29.173 59.993 1.00 76.27 C +ATOM 4058 C ALA B 498 29.435 -29.166 60.390 1.00 75.19 C +ATOM 4059 O ALA B 498 29.764 -29.518 61.524 1.00 73.92 O +ATOM 4060 CB ALA B 498 27.555 -30.557 59.489 1.00 76.98 C +ATOM 4061 N PHE B 499 30.326 -28.799 59.470 1.00 69.24 N +ATOM 4062 CA PHE B 499 31.768 -28.868 59.733 1.00 67.79 C +ATOM 4063 C PHE B 499 32.381 -27.484 59.989 1.00 75.86 C +ATOM 4064 O PHE B 499 33.605 -27.351 60.098 1.00 74.80 O +ATOM 4065 CB PHE B 499 32.473 -29.673 58.596 1.00 67.10 C +ATOM 4066 CG PHE B 499 32.069 -31.135 58.658 1.00 65.79 C +ATOM 4067 CD1 PHE B 499 30.828 -31.554 58.185 1.00 66.76 C +ATOM 4068 CD2 PHE B 499 32.883 -32.072 59.287 1.00 65.56 C +ATOM 4069 CE1 PHE B 499 30.392 -32.866 58.375 1.00 66.80 C +ATOM 4070 CE2 PHE B 499 32.465 -33.393 59.440 1.00 67.26 C +ATOM 4071 CZ PHE B 499 31.210 -33.775 59.006 1.00 65.37 C +ATOM 4072 N GLU B 500 31.505 -26.470 60.162 1.00 76.43 N +ATOM 4073 CA GLU B 500 31.863 -25.073 60.429 1.00 77.78 C +ATOM 4074 C GLU B 500 32.250 -24.900 61.887 1.00 83.67 C +ATOM 4075 O GLU B 500 31.600 -25.466 62.776 1.00 82.46 O +ATOM 4076 CB GLU B 500 30.678 -24.158 60.108 1.00 79.59 C +ATOM 4077 CG GLU B 500 31.054 -22.776 59.598 1.00 94.43 C +ATOM 4078 CD GLU B 500 29.885 -21.844 59.332 1.00113.57 C +ATOM 4079 OE1 GLU B 500 28.867 -21.940 60.054 1.00105.46 O +ATOM 4080 OE2 GLU B 500 30.004 -20.985 58.428 1.00108.10 O1- +ATOM 4081 N ILE B 501 33.301 -24.105 62.129 1.00 82.82 N +ATOM 4082 CA ILE B 501 33.779 -23.796 63.473 1.00 84.04 C +ATOM 4083 C ILE B 501 32.750 -22.895 64.198 1.00 91.82 C +ATOM 4084 O ILE B 501 32.437 -21.806 63.712 1.00 90.24 O +ATOM 4085 CB ILE B 501 35.205 -23.162 63.446 1.00 87.09 C +ATOM 4086 CG1 ILE B 501 36.160 -23.955 62.514 1.00 87.81 C +ATOM 4087 CG2 ILE B 501 35.783 -23.049 64.873 1.00 87.31 C +ATOM 4088 CD1 ILE B 501 37.195 -23.124 61.764 1.00 95.23 C +ATOM 4089 N GLN B 502 32.193 -23.397 65.326 1.00 93.00 N +ATOM 4090 CA GLN B 502 31.264 -22.685 66.211 1.00 94.84 C +ATOM 4091 C GLN B 502 32.164 -21.675 66.932 1.00104.14 C +ATOM 4092 O GLN B 502 33.144 -22.088 67.566 1.00104.08 O +ATOM 4093 CB GLN B 502 30.640 -23.627 67.270 1.00 95.91 C +ATOM 4094 CG GLN B 502 29.908 -24.877 66.773 1.00104.88 C +ATOM 4095 CD GLN B 502 29.441 -25.753 67.932 1.00124.47 C +ATOM 4096 NE2 GLN B 502 28.244 -26.314 67.823 1.00119.11 N +ATOM 4097 OE1 GLN B 502 30.145 -25.956 68.932 1.00117.48 O +ATOM 4098 N HIS B 503 31.874 -20.368 66.802 1.00104.41 N +ATOM 4099 CA HIS B 503 32.707 -19.306 67.382 1.00105.92 C +ATOM 4100 C HIS B 503 32.511 -19.103 68.926 1.00108.46 C +ATOM 4101 O HIS B 503 32.709 -20.044 69.702 1.00107.06 O +ATOM 4102 CB HIS B 503 32.520 -17.990 66.589 1.00107.90 C +ATOM 4103 CG HIS B 503 33.799 -17.346 66.119 1.00112.17 C +ATOM 4104 CD2 HIS B 503 34.247 -16.079 66.304 1.00114.33 C +ATOM 4105 ND1 HIS B 503 34.704 -18.025 65.307 1.00114.20 N +ATOM 4106 CE1 HIS B 503 35.680 -17.164 65.061 1.00113.78 C +ATOM 4107 NE2 HIS B 503 35.449 -15.980 65.638 1.00114.15 N +ATOM 4108 N SER B 504 32.168 -17.863 69.350 1.00104.72 N +ATOM 4109 CA SER B 504 32.033 -17.419 70.747 1.00103.56 C +ATOM 4110 C SER B 504 30.931 -18.105 71.576 1.00103.92 C +ATOM 4111 O SER B 504 31.128 -18.296 72.782 1.00103.49 O +ATOM 4112 CB SER B 504 31.847 -15.902 70.814 1.00106.83 C +ATOM 4113 OG SER B 504 32.731 -15.194 69.956 1.00114.78 O +ATOM 4114 N GLY B 505 29.783 -18.404 70.951 1.00 96.95 N +ATOM 4115 CA GLY B 505 28.621 -18.981 71.630 1.00 94.95 C +ATOM 4116 C GLY B 505 27.766 -17.894 72.266 1.00 94.53 C +ATOM 4117 O GLY B 505 26.530 -17.961 72.241 1.00 93.81 O +ATOM 4118 N LEU B 506 28.439 -16.869 72.841 1.00 87.18 N +ATOM 4119 CA LEU B 506 27.825 -15.685 73.429 1.00 84.71 C +ATOM 4120 C LEU B 506 27.861 -14.542 72.416 1.00 82.21 C +ATOM 4121 O LEU B 506 27.579 -13.394 72.758 1.00 82.95 O +ATOM 4122 CB LEU B 506 28.518 -15.267 74.745 1.00 84.83 C +ATOM 4123 CG LEU B 506 28.427 -16.223 75.944 1.00 89.44 C +ATOM 4124 CD1 LEU B 506 29.177 -15.662 77.116 1.00 89.65 C +ATOM 4125 CD2 LEU B 506 26.984 -16.508 76.353 1.00 90.33 C +ATOM 4126 N ALA B 507 28.184 -14.860 71.162 1.00 73.19 N +ATOM 4127 CA ALA B 507 28.219 -13.893 70.075 1.00 70.84 C +ATOM 4128 C ALA B 507 26.799 -13.551 69.607 1.00 69.82 C +ATOM 4129 O ALA B 507 25.904 -14.410 69.641 1.00 70.07 O +ATOM 4130 CB ALA B 507 29.016 -14.459 68.906 1.00 71.39 C +ATOM 4131 N ASN B 508 26.613 -12.309 69.141 1.00 61.84 N +ATOM 4132 CA ASN B 508 25.375 -11.862 68.523 1.00 59.92 C +ATOM 4133 C ASN B 508 25.300 -12.429 67.113 1.00 62.26 C +ATOM 4134 O ASN B 508 26.330 -12.788 66.527 1.00 62.00 O +ATOM 4135 CB ASN B 508 25.380 -10.347 68.378 1.00 57.89 C +ATOM 4136 CG ASN B 508 25.106 -9.588 69.640 1.00 76.47 C +ATOM 4137 ND2 ASN B 508 25.987 -8.669 69.919 1.00 64.95 N +ATOM 4138 OD1 ASN B 508 24.073 -9.731 70.312 1.00 68.44 O +ATOM 4139 N GLY B 509 24.090 -12.448 66.562 1.00 57.53 N +ATOM 4140 CA GLY B 509 23.846 -12.797 65.172 1.00 56.37 C +ATOM 4141 C GLY B 509 24.228 -11.597 64.330 1.00 61.14 C +ATOM 4142 O GLY B 509 24.381 -10.492 64.867 1.00 62.45 O +ATOM 4143 N ILE B 510 24.397 -11.784 63.016 1.00 57.77 N +ATOM 4144 CA ILE B 510 24.806 -10.704 62.120 1.00 57.06 C +ATOM 4145 C ILE B 510 23.860 -9.518 62.204 1.00 57.34 C +ATOM 4146 O ILE B 510 24.327 -8.392 62.372 1.00 57.39 O +ATOM 4147 CB ILE B 510 25.046 -11.156 60.629 1.00 61.36 C +ATOM 4148 CG1 ILE B 510 25.982 -12.400 60.485 1.00 62.75 C +ATOM 4149 CG2 ILE B 510 25.552 -9.989 59.761 1.00 61.81 C +ATOM 4150 CD1 ILE B 510 27.400 -12.319 61.237 1.00 77.67 C +ATOM 4151 N PHE B 511 22.544 -9.759 62.110 1.00 51.54 N +ATOM 4152 CA PHE B 511 21.561 -8.673 62.122 1.00 50.20 C +ATOM 4153 C PHE B 511 21.587 -7.849 63.418 1.00 53.77 C +ATOM 4154 O PHE B 511 21.617 -6.614 63.339 1.00 53.62 O +ATOM 4155 CB PHE B 511 20.139 -9.177 61.781 1.00 51.29 C +ATOM 4156 CG PHE B 511 19.088 -8.083 61.753 1.00 51.90 C +ATOM 4157 CD1 PHE B 511 19.220 -6.985 60.902 1.00 54.20 C +ATOM 4158 CD2 PHE B 511 17.993 -8.127 62.613 1.00 53.31 C +ATOM 4159 CE1 PHE B 511 18.269 -5.958 60.905 1.00 55.63 C +ATOM 4160 CE2 PHE B 511 17.031 -7.110 62.605 1.00 55.92 C +ATOM 4161 CZ PHE B 511 17.166 -6.037 61.745 1.00 54.84 C +ATOM 4162 N MET B 512 21.609 -8.516 64.598 1.00 49.05 N +ATOM 4163 CA MET B 512 21.650 -7.784 65.870 1.00 48.40 C +ATOM 4164 C MET B 512 22.965 -7.021 66.060 1.00 55.75 C +ATOM 4165 O MET B 512 22.934 -5.913 66.572 1.00 55.49 O +ATOM 4166 CB MET B 512 21.328 -8.703 67.049 1.00 49.17 C +ATOM 4167 CG MET B 512 21.051 -7.995 68.369 1.00 50.31 C +ATOM 4168 SD MET B 512 19.746 -6.767 68.290 1.00 52.52 S +ATOM 4169 CE MET B 512 18.332 -7.798 67.730 1.00 49.19 C +ATOM 4170 N LYS B 513 24.098 -7.592 65.606 1.00 55.05 N +ATOM 4171 CA LYS B 513 25.429 -6.962 65.645 1.00 55.45 C +ATOM 4172 C LYS B 513 25.383 -5.534 65.072 1.00 57.28 C +ATOM 4173 O LYS B 513 25.916 -4.617 65.703 1.00 56.46 O +ATOM 4174 CB LYS B 513 26.445 -7.811 64.857 1.00 59.09 C +ATOM 4175 CG LYS B 513 27.873 -7.265 64.839 1.00 72.70 C +ATOM 4176 CD LYS B 513 28.755 -8.077 63.877 1.00 86.57 C +ATOM 4177 CE LYS B 513 30.167 -7.543 63.771 1.00 99.52 C +ATOM 4178 NZ LYS B 513 30.239 -6.257 63.026 1.00104.68 N1+ +ATOM 4179 N PHE B 514 24.717 -5.354 63.903 1.00 52.36 N +ATOM 4180 CA PHE B 514 24.561 -4.070 63.210 1.00 51.31 C +ATOM 4181 C PHE B 514 23.425 -3.249 63.740 1.00 54.67 C +ATOM 4182 O PHE B 514 23.511 -2.027 63.730 1.00 55.65 O +ATOM 4183 CB PHE B 514 24.387 -4.275 61.688 1.00 53.34 C +ATOM 4184 CG PHE B 514 25.637 -4.831 61.052 1.00 55.04 C +ATOM 4185 CD1 PHE B 514 26.688 -3.992 60.702 1.00 57.68 C +ATOM 4186 CD2 PHE B 514 25.793 -6.200 60.869 1.00 55.62 C +ATOM 4187 CE1 PHE B 514 27.862 -4.514 60.173 1.00 58.12 C +ATOM 4188 CE2 PHE B 514 26.958 -6.716 60.323 1.00 58.38 C +ATOM 4189 CZ PHE B 514 27.984 -5.873 59.977 1.00 57.21 C +ATOM 4190 N LEU B 515 22.340 -3.907 64.157 1.00 50.98 N +ATOM 4191 CA LEU B 515 21.156 -3.239 64.659 1.00 49.97 C +ATOM 4192 C LEU B 515 21.418 -2.572 66.009 1.00 55.08 C +ATOM 4193 O LEU B 515 21.036 -1.418 66.186 1.00 54.04 O +ATOM 4194 CB LEU B 515 19.972 -4.227 64.720 1.00 49.12 C +ATOM 4195 CG LEU B 515 18.602 -3.631 65.027 1.00 52.60 C +ATOM 4196 CD1 LEU B 515 18.042 -2.866 63.833 1.00 51.63 C +ATOM 4197 CD2 LEU B 515 17.644 -4.707 65.481 1.00 54.56 C +ATOM 4198 N LYS B 516 22.115 -3.268 66.926 1.00 53.46 N +ATOM 4199 CA LYS B 516 22.380 -2.762 68.271 1.00 55.26 C +ATOM 4200 C LYS B 516 23.259 -1.492 68.315 1.00 62.96 C +ATOM 4201 O LYS B 516 23.119 -0.714 69.251 1.00 63.77 O +ATOM 4202 CB LYS B 516 22.931 -3.867 69.200 1.00 57.52 C +ATOM 4203 CG LYS B 516 24.375 -4.250 69.003 1.00 64.72 C +ATOM 4204 CD LYS B 516 24.716 -5.312 70.022 1.00 70.05 C +ATOM 4205 CE LYS B 516 26.202 -5.436 70.200 1.00 80.74 C +ATOM 4206 NZ LYS B 516 26.531 -6.126 71.482 1.00 81.44 N1+ +ATOM 4207 N ASP B 517 24.117 -1.264 67.308 1.00 61.89 N +ATOM 4208 CA ASP B 517 24.967 -0.077 67.239 1.00 62.42 C +ATOM 4209 C ASP B 517 24.266 1.151 66.638 1.00 62.90 C +ATOM 4210 O ASP B 517 24.847 2.233 66.636 1.00 63.47 O +ATOM 4211 CB ASP B 517 26.285 -0.391 66.498 1.00 66.20 C +ATOM 4212 CG ASP B 517 27.202 -1.382 67.219 1.00 87.41 C +ATOM 4213 OD1 ASP B 517 27.432 -1.209 68.455 1.00 86.66 O +ATOM 4214 OD2 ASP B 517 27.716 -2.310 66.550 1.00 98.92 O1- +ATOM 4215 N ARG B 518 23.021 0.999 66.157 1.00 56.78 N +ATOM 4216 CA ARG B 518 22.256 2.088 65.540 1.00 55.16 C +ATOM 4217 C ARG B 518 20.890 2.366 66.191 1.00 56.46 C +ATOM 4218 O ARG B 518 20.329 3.447 66.004 1.00 54.57 O +ATOM 4219 CB ARG B 518 22.021 1.742 64.056 1.00 55.15 C +ATOM 4220 CG ARG B 518 23.263 1.775 63.170 1.00 67.20 C +ATOM 4221 CD ARG B 518 23.447 3.161 62.560 1.00 81.53 C +ATOM 4222 NE ARG B 518 24.221 3.140 61.322 1.00 90.46 N +ATOM 4223 CZ ARG B 518 24.649 4.230 60.697 1.00114.10 C +ATOM 4224 NH1 ARG B 518 24.393 5.432 61.196 1.00106.69 N1+ +ATOM 4225 NH2 ARG B 518 25.354 4.128 59.578 1.00105.24 N +ATOM 4226 N LEU B 519 20.334 1.372 66.898 1.00 52.76 N +ATOM 4227 CA LEU B 519 18.981 1.393 67.455 1.00 52.92 C +ATOM 4228 C LEU B 519 18.660 2.563 68.417 1.00 54.68 C +ATOM 4229 O LEU B 519 17.503 2.995 68.450 1.00 51.35 O +ATOM 4230 CB LEU B 519 18.646 0.046 68.113 1.00 53.47 C +ATOM 4231 CG LEU B 519 17.154 -0.310 68.151 1.00 59.53 C +ATOM 4232 CD1 LEU B 519 16.690 -0.926 66.856 1.00 59.05 C +ATOM 4233 CD2 LEU B 519 16.826 -1.188 69.347 1.00 62.89 C +ATOM 4234 N LEU B 520 19.662 3.098 69.151 1.00 52.09 N +ATOM 4235 CA LEU B 520 19.415 4.195 70.103 1.00 51.90 C +ATOM 4236 C LEU B 520 19.424 5.581 69.470 1.00 57.96 C +ATOM 4237 O LEU B 520 19.111 6.569 70.153 1.00 57.96 O +ATOM 4238 CB LEU B 520 20.364 4.141 71.307 1.00 51.14 C +ATOM 4239 CG LEU B 520 20.315 2.852 72.160 1.00 55.04 C +ATOM 4240 CD1 LEU B 520 21.399 2.855 73.190 1.00 55.08 C +ATOM 4241 CD2 LEU B 520 18.940 2.633 72.810 1.00 53.95 C +ATOM 4242 N GLU B 521 19.715 5.656 68.156 1.00 54.73 N +ATOM 4243 CA GLU B 521 19.775 6.929 67.432 1.00 54.09 C +ATOM 4244 C GLU B 521 18.392 7.540 67.228 1.00 59.79 C +ATOM 4245 O GLU B 521 17.449 6.842 66.852 1.00 58.14 O +ATOM 4246 CB GLU B 521 20.528 6.782 66.097 1.00 54.77 C +ATOM 4247 CG GLU B 521 22.015 6.520 66.276 1.00 62.47 C +ATOM 4248 CD GLU B 521 22.810 6.115 65.046 1.00 86.09 C +ATOM 4249 OE1 GLU B 521 22.401 6.470 63.914 1.00 82.74 O +ATOM 4250 OE2 GLU B 521 23.867 5.463 65.222 1.00 78.71 O1- +ATOM 4251 N ASP B 522 18.284 8.855 67.508 1.00 58.43 N +ATOM 4252 CA ASP B 522 17.082 9.665 67.337 1.00 57.94 C +ATOM 4253 C ASP B 522 17.024 9.916 65.841 1.00 64.31 C +ATOM 4254 O ASP B 522 17.600 10.890 65.343 1.00 66.79 O +ATOM 4255 CB ASP B 522 17.212 10.974 68.139 1.00 58.90 C +ATOM 4256 CG ASP B 522 16.012 11.909 68.119 1.00 77.28 C +ATOM 4257 OD1 ASP B 522 15.020 11.609 67.396 1.00 79.16 O +ATOM 4258 OD2 ASP B 522 16.056 12.946 68.826 1.00 86.01 O1- +ATOM 4259 N LYS B 523 16.396 8.980 65.118 1.00 58.30 N +ATOM 4260 CA LYS B 523 16.334 8.949 63.657 1.00 56.63 C +ATOM 4261 C LYS B 523 15.122 8.119 63.210 1.00 58.79 C +ATOM 4262 O LYS B 523 14.849 7.079 63.824 1.00 59.22 O +ATOM 4263 CB LYS B 523 17.638 8.281 63.155 1.00 58.45 C +ATOM 4264 CG LYS B 523 17.932 8.411 61.663 1.00 75.62 C +ATOM 4265 CD LYS B 523 19.269 7.764 61.313 1.00 83.20 C +ATOM 4266 CE LYS B 523 20.402 8.755 61.243 1.00 92.36 C +ATOM 4267 NZ LYS B 523 21.715 8.101 61.486 1.00102.49 N1+ +ATOM 4268 N LYS B 524 14.412 8.559 62.133 1.00 52.83 N +ATOM 4269 CA LYS B 524 13.265 7.863 61.531 1.00 50.96 C +ATOM 4270 C LYS B 524 13.647 6.386 61.328 1.00 56.06 C +ATOM 4271 O LYS B 524 14.738 6.086 60.822 1.00 57.39 O +ATOM 4272 CB LYS B 524 12.888 8.526 60.212 1.00 51.93 C +ATOM 4273 CG LYS B 524 11.530 8.118 59.675 1.00 55.53 C +ATOM 4274 CD LYS B 524 11.273 8.796 58.335 1.00 56.34 C +ATOM 4275 CE LYS B 524 9.964 8.355 57.726 1.00 53.01 C +ATOM 4276 NZ LYS B 524 9.609 9.170 56.544 1.00 64.83 N1+ +ATOM 4277 N ILE B 525 12.798 5.470 61.819 1.00 49.82 N +ATOM 4278 CA ILE B 525 13.096 4.030 61.851 1.00 47.75 C +ATOM 4279 C ILE B 525 13.446 3.456 60.441 1.00 52.14 C +ATOM 4280 O ILE B 525 14.382 2.666 60.338 1.00 50.98 O +ATOM 4281 CB ILE B 525 11.972 3.252 62.611 1.00 48.66 C +ATOM 4282 CG1 ILE B 525 12.330 1.766 62.856 1.00 46.69 C +ATOM 4283 CG2 ILE B 525 10.612 3.403 61.955 1.00 49.34 C +ATOM 4284 CD1 ILE B 525 13.759 1.496 63.527 1.00 35.93 C +ATOM 4285 N THR B 526 12.742 3.901 59.381 1.00 50.31 N +ATOM 4286 CA THR B 526 12.956 3.510 57.971 1.00 50.47 C +ATOM 4287 C THR B 526 14.354 3.898 57.510 1.00 54.86 C +ATOM 4288 O THR B 526 15.064 3.073 56.943 1.00 55.44 O +ATOM 4289 CB THR B 526 11.897 4.155 57.081 1.00 55.76 C +ATOM 4290 CG2 THR B 526 10.548 3.507 57.244 1.00 54.33 C +ATOM 4291 OG1 THR B 526 11.789 5.543 57.419 1.00 52.29 O +ATOM 4292 N VAL B 527 14.765 5.126 57.827 1.00 52.51 N +ATOM 4293 CA VAL B 527 16.090 5.681 57.530 1.00 53.48 C +ATOM 4294 C VAL B 527 17.179 4.888 58.266 1.00 60.60 C +ATOM 4295 O VAL B 527 18.202 4.521 57.671 1.00 62.43 O +ATOM 4296 CB VAL B 527 16.107 7.205 57.844 1.00 56.39 C +ATOM 4297 CG1 VAL B 527 17.525 7.775 57.914 1.00 56.10 C +ATOM 4298 CG2 VAL B 527 15.261 7.966 56.826 1.00 55.86 C +ATOM 4299 N LEU B 528 16.922 4.601 59.550 1.00 56.51 N +ATOM 4300 CA LEU B 528 17.777 3.838 60.450 1.00 55.43 C +ATOM 4301 C LEU B 528 17.984 2.414 59.925 1.00 54.83 C +ATOM 4302 O LEU B 528 19.119 1.943 59.894 1.00 54.10 O +ATOM 4303 CB LEU B 528 17.125 3.842 61.851 1.00 55.62 C +ATOM 4304 CG LEU B 528 17.969 3.432 63.052 1.00 59.50 C +ATOM 4305 CD1 LEU B 528 17.400 4.028 64.332 1.00 58.90 C +ATOM 4306 CD2 LEU B 528 18.048 1.906 63.188 1.00 60.17 C +ATOM 4307 N LEU B 529 16.900 1.722 59.529 1.00 50.49 N +ATOM 4308 CA LEU B 529 17.022 0.354 58.992 1.00 50.99 C +ATOM 4309 C LEU B 529 17.758 0.324 57.642 1.00 55.18 C +ATOM 4310 O LEU B 529 18.455 -0.639 57.351 1.00 54.73 O +ATOM 4311 CB LEU B 529 15.662 -0.364 58.904 1.00 50.81 C +ATOM 4312 CG LEU B 529 14.994 -0.685 60.236 1.00 54.87 C +ATOM 4313 CD1 LEU B 529 13.658 -1.335 60.020 1.00 54.95 C +ATOM 4314 CD2 LEU B 529 15.869 -1.563 61.112 1.00 56.28 C +ATOM 4315 N ASP B 530 17.609 1.388 56.845 1.00 53.02 N +ATOM 4316 CA ASP B 530 18.277 1.569 55.569 1.00 54.16 C +ATOM 4317 C ASP B 530 19.801 1.644 55.775 1.00 59.47 C +ATOM 4318 O ASP B 530 20.544 1.001 55.033 1.00 59.67 O +ATOM 4319 CB ASP B 530 17.756 2.829 54.865 1.00 56.61 C +ATOM 4320 CG ASP B 530 18.389 3.051 53.504 1.00 70.67 C +ATOM 4321 OD1 ASP B 530 17.909 2.441 52.519 1.00 70.37 O +ATOM 4322 OD2 ASP B 530 19.389 3.802 53.430 1.00 76.60 O1- +ATOM 4323 N GLU B 531 20.253 2.396 56.805 1.00 55.83 N +ATOM 4324 CA GLU B 531 21.671 2.514 57.164 1.00 54.42 C +ATOM 4325 C GLU B 531 22.214 1.192 57.678 1.00 58.10 C +ATOM 4326 O GLU B 531 23.337 0.862 57.332 1.00 60.57 O +ATOM 4327 CB GLU B 531 21.918 3.653 58.153 1.00 55.60 C +ATOM 4328 CG GLU B 531 21.598 5.020 57.559 1.00 62.39 C +ATOM 4329 CD GLU B 531 21.793 6.259 58.418 1.00 77.91 C +ATOM 4330 OE1 GLU B 531 21.517 7.369 57.906 1.00 64.57 O +ATOM 4331 OE2 GLU B 531 22.225 6.131 59.587 1.00 79.98 O1- +ATOM 4332 N VAL B 532 21.406 0.394 58.420 1.00 52.81 N +ATOM 4333 CA VAL B 532 21.799 -0.947 58.901 1.00 51.57 C +ATOM 4334 C VAL B 532 22.038 -1.834 57.685 1.00 57.11 C +ATOM 4335 O VAL B 532 23.053 -2.523 57.634 1.00 57.17 O +ATOM 4336 CB VAL B 532 20.797 -1.569 59.935 1.00 53.52 C +ATOM 4337 CG1 VAL B 532 21.022 -3.073 60.141 1.00 52.26 C +ATOM 4338 CG2 VAL B 532 20.863 -0.839 61.272 1.00 52.98 C +ATOM 4339 N ALA B 533 21.127 -1.781 56.689 1.00 56.07 N +ATOM 4340 CA ALA B 533 21.227 -2.541 55.431 1.00 56.58 C +ATOM 4341 C ALA B 533 22.544 -2.181 54.692 1.00 61.76 C +ATOM 4342 O ALA B 533 23.286 -3.083 54.299 1.00 59.19 O +ATOM 4343 CB ALA B 533 20.025 -2.250 54.552 1.00 56.98 C +ATOM 4344 N GLU B 534 22.851 -0.867 54.585 1.00 61.29 N +ATOM 4345 CA GLU B 534 24.085 -0.349 53.990 1.00 63.07 C +ATOM 4346 C GLU B 534 25.351 -0.829 54.744 1.00 69.97 C +ATOM 4347 O GLU B 534 26.291 -1.313 54.099 1.00 70.54 O +ATOM 4348 CB GLU B 534 24.053 1.184 53.895 1.00 64.49 C +ATOM 4349 CG GLU B 534 24.508 1.663 52.526 1.00 76.06 C +ATOM 4350 CD GLU B 534 24.687 3.158 52.377 1.00 98.72 C +ATOM 4351 OE1 GLU B 534 23.664 3.869 52.260 1.00 76.99 O +ATOM 4352 OE2 GLU B 534 25.851 3.619 52.337 1.00104.75 O1- +ATOM 4353 N ASP B 535 25.349 -0.747 56.101 1.00 66.11 N +ATOM 4354 CA ASP B 535 26.464 -1.209 56.953 1.00 65.96 C +ATOM 4355 C ASP B 535 26.720 -2.694 56.769 1.00 70.72 C +ATOM 4356 O ASP B 535 27.870 -3.122 56.755 1.00 71.21 O +ATOM 4357 CB ASP B 535 26.222 -0.885 58.438 1.00 67.23 C +ATOM 4358 CG ASP B 535 25.980 0.593 58.750 1.00 70.87 C +ATOM 4359 OD1 ASP B 535 26.508 1.473 57.990 1.00 67.56 O +ATOM 4360 OD2 ASP B 535 25.227 0.877 59.723 1.00 75.16 O1- +ATOM 4361 N MET B 536 25.662 -3.448 56.513 1.00 67.65 N +ATOM 4362 CA MET B 536 25.757 -4.871 56.240 1.00 67.93 C +ATOM 4363 C MET B 536 26.396 -5.129 54.883 1.00 76.29 C +ATOM 4364 O MET B 536 27.141 -6.097 54.747 1.00 76.41 O +ATOM 4365 CB MET B 536 24.391 -5.521 56.336 1.00 69.48 C +ATOM 4366 CG MET B 536 23.945 -5.671 57.730 1.00 72.12 C +ATOM 4367 SD MET B 536 22.412 -6.568 57.798 1.00 75.66 S +ATOM 4368 CE MET B 536 22.696 -7.382 59.189 1.00 72.45 C +ATOM 4369 N GLY B 537 26.108 -4.259 53.912 1.00 76.22 N +ATOM 4370 CA GLY B 537 26.679 -4.316 52.571 1.00 77.74 C +ATOM 4371 C GLY B 537 28.165 -4.005 52.594 1.00 85.41 C +ATOM 4372 O GLY B 537 28.959 -4.736 52.001 1.00 86.26 O +ATOM 4373 N LYS B 538 28.548 -2.948 53.348 1.00 83.02 N +ATOM 4374 CA LYS B 538 29.918 -2.458 53.550 1.00 82.74 C +ATOM 4375 C LYS B 538 30.856 -3.477 54.205 1.00 91.18 C +ATOM 4376 O LYS B 538 32.072 -3.324 54.101 1.00 90.98 O +ATOM 4377 CB LYS B 538 29.904 -1.144 54.347 1.00 82.83 C +ATOM 4378 CG LYS B 538 29.569 0.068 53.494 1.00 72.77 C +ATOM 4379 CD LYS B 538 29.240 1.286 54.333 1.00 79.17 C +ATOM 4380 CE LYS B 538 28.854 2.468 53.468 1.00 87.48 C +ATOM 4381 NZ LYS B 538 28.308 3.606 54.263 1.00 87.93 N1+ +ATOM 4382 N CYS B 539 30.299 -4.502 54.882 1.00 91.79 N +ATOM 4383 CA CYS B 539 31.048 -5.581 55.535 1.00 93.35 C +ATOM 4384 C CYS B 539 31.067 -6.780 54.591 1.00102.61 C +ATOM 4385 O CYS B 539 30.076 -7.507 54.459 1.00101.64 O +ATOM 4386 CB CYS B 539 30.442 -5.933 56.893 1.00 93.45 C +ATOM 4387 SG CYS B 539 31.334 -7.230 57.795 1.00 97.11 S +ATOM 4388 N HIS B 540 32.199 -6.960 53.905 1.00104.28 N +ATOM 4389 CA HIS B 540 32.387 -8.025 52.914 1.00106.08 C +ATOM 4390 C HIS B 540 32.447 -9.420 53.564 1.00109.46 C +ATOM 4391 O HIS B 540 32.187 -10.426 52.896 1.00108.68 O +ATOM 4392 CB HIS B 540 33.601 -7.722 52.008 1.00107.79 C +ATOM 4393 CG HIS B 540 33.523 -6.367 51.353 1.00111.93 C +ATOM 4394 CD2 HIS B 540 34.283 -5.261 51.552 1.00114.11 C +ATOM 4395 ND1 HIS B 540 32.541 -6.068 50.413 1.00113.99 N +ATOM 4396 CE1 HIS B 540 32.741 -4.803 50.070 1.00113.61 C +ATOM 4397 NE2 HIS B 540 33.780 -4.276 50.724 1.00113.95 N +ATOM 4398 N LEU B 541 32.698 -9.450 54.887 1.00105.55 N +ATOM 4399 CA LEU B 541 32.758 -10.646 55.729 1.00105.22 C +ATOM 4400 C LEU B 541 31.356 -11.250 55.938 1.00108.63 C +ATOM 4401 O LEU B 541 31.233 -12.446 56.210 1.00108.15 O +ATOM 4402 CB LEU B 541 33.388 -10.281 57.082 1.00105.21 C +ATOM 4403 CG LEU B 541 34.828 -9.790 57.027 1.00109.83 C +ATOM 4404 CD1 LEU B 541 34.927 -8.336 57.432 1.00109.76 C +ATOM 4405 CD2 LEU B 541 35.710 -10.642 57.886 1.00112.83 C +ATOM 4406 N THR B 542 30.305 -10.414 55.801 1.00105.01 N +ATOM 4407 CA THR B 542 28.889 -10.780 55.971 1.00104.38 C +ATOM 4408 C THR B 542 28.083 -10.661 54.652 1.00107.35 C +ATOM 4409 O THR B 542 26.951 -11.151 54.582 1.00106.57 O +ATOM 4410 CB THR B 542 28.249 -9.975 57.139 1.00109.00 C +ATOM 4411 CG2 THR B 542 29.040 -10.085 58.451 1.00106.04 C +ATOM 4412 OG1 THR B 542 28.062 -8.602 56.772 1.00107.35 O +ATOM 4413 N LYS B 543 28.691 -10.038 53.612 1.00103.27 N +ATOM 4414 CA LYS B 543 28.118 -9.782 52.282 1.00102.71 C +ATOM 4415 C LYS B 543 27.378 -10.967 51.633 1.00104.30 C +ATOM 4416 O LYS B 543 26.350 -10.750 50.983 1.00104.18 O +ATOM 4417 CB LYS B 543 29.189 -9.249 51.318 1.00105.88 C +ATOM 4418 CG LYS B 543 28.880 -7.849 50.795 1.00122.12 C +ATOM 4419 CD LYS B 543 29.701 -7.497 49.563 1.00132.26 C +ATOM 4420 CE LYS B 543 29.367 -6.119 49.041 1.00144.13 C +ATOM 4421 NZ LYS B 543 30.325 -5.670 47.998 1.00153.54 N1+ +ATOM 4422 N GLY B 544 27.895 -12.183 51.804 1.00 98.33 N +ATOM 4423 CA GLY B 544 27.269 -13.374 51.234 1.00 96.97 C +ATOM 4424 C GLY B 544 26.449 -14.225 52.191 1.00 97.30 C +ATOM 4425 O GLY B 544 25.716 -15.116 51.745 1.00 97.22 O +ATOM 4426 N LYS B 545 26.572 -13.970 53.512 1.00 89.98 N +ATOM 4427 CA LYS B 545 25.917 -14.749 54.571 1.00 87.81 C +ATOM 4428 C LYS B 545 24.636 -14.126 55.182 1.00 85.90 C +ATOM 4429 O LYS B 545 23.908 -14.839 55.876 1.00 86.03 O +ATOM 4430 CB LYS B 545 26.930 -15.063 55.697 1.00 90.42 C +ATOM 4431 CG LYS B 545 27.678 -16.379 55.535 1.00100.99 C +ATOM 4432 CD LYS B 545 28.260 -16.842 56.872 1.00111.80 C +ATOM 4433 CE LYS B 545 28.822 -18.249 56.825 1.00122.25 C +ATOM 4434 NZ LYS B 545 27.761 -19.293 56.913 1.00128.14 N1+ +ATOM 4435 N GLN B 546 24.368 -12.818 54.946 1.00 76.44 N +ATOM 4436 CA GLN B 546 23.221 -12.113 55.530 1.00 72.59 C +ATOM 4437 C GLN B 546 22.504 -11.158 54.568 1.00 70.85 C +ATOM 4438 O GLN B 546 23.128 -10.245 54.008 1.00 70.85 O +ATOM 4439 CB GLN B 546 23.678 -11.350 56.792 1.00 73.03 C +ATOM 4440 CG GLN B 546 22.583 -10.545 57.513 1.00 66.41 C +ATOM 4441 CD GLN B 546 21.648 -11.377 58.355 1.00 63.65 C +ATOM 4442 NE2 GLN B 546 22.183 -12.281 59.148 1.00 54.29 N +ATOM 4443 OE1 GLN B 546 20.431 -11.215 58.304 1.00 53.07 O +ATOM 4444 N ALA B 547 21.174 -11.327 54.457 1.00 62.60 N +ATOM 4445 CA ALA B 547 20.280 -10.488 53.652 1.00 60.29 C +ATOM 4446 C ALA B 547 19.297 -9.693 54.554 1.00 62.65 C +ATOM 4447 O ALA B 547 18.930 -10.144 55.645 1.00 61.96 O +ATOM 4448 CB ALA B 547 19.492 -11.360 52.689 1.00 60.52 C +ATOM 4449 N LEU B 548 18.866 -8.519 54.081 1.00 57.28 N +ATOM 4450 CA LEU B 548 17.887 -7.684 54.769 1.00 55.08 C +ATOM 4451 C LEU B 548 16.934 -7.015 53.780 1.00 55.16 C +ATOM 4452 O LEU B 548 17.361 -6.179 52.994 1.00 54.51 O +ATOM 4453 CB LEU B 548 18.557 -6.644 55.713 1.00 54.49 C +ATOM 4454 CG LEU B 548 17.659 -5.626 56.471 1.00 57.81 C +ATOM 4455 CD1 LEU B 548 16.661 -6.305 57.419 1.00 56.16 C +ATOM 4456 CD2 LEU B 548 18.499 -4.658 57.258 1.00 61.66 C +ATOM 4457 N GLU B 549 15.633 -7.350 53.857 1.00 50.04 N +ATOM 4458 CA GLU B 549 14.588 -6.695 53.065 1.00 48.87 C +ATOM 4459 C GLU B 549 13.735 -5.827 54.009 1.00 51.17 C +ATOM 4460 O GLU B 549 13.273 -6.312 55.029 1.00 50.89 O +ATOM 4461 CB GLU B 549 13.708 -7.720 52.336 1.00 49.88 C +ATOM 4462 CG GLU B 549 12.720 -7.059 51.380 1.00 61.59 C +ATOM 4463 CD GLU B 549 11.615 -7.908 50.783 1.00 97.00 C +ATOM 4464 OE1 GLU B 549 11.433 -9.063 51.229 1.00114.98 O +ATOM 4465 OE2 GLU B 549 10.928 -7.417 49.859 1.00 97.69 O1- +ATOM 4466 N ILE B 550 13.528 -4.566 53.665 1.00 46.51 N +ATOM 4467 CA ILE B 550 12.707 -3.639 54.432 1.00 45.62 C +ATOM 4468 C ILE B 550 11.465 -3.306 53.616 1.00 50.90 C +ATOM 4469 O ILE B 550 11.576 -2.914 52.444 1.00 50.65 O +ATOM 4470 CB ILE B 550 13.475 -2.334 54.802 1.00 48.05 C +ATOM 4471 CG1 ILE B 550 14.808 -2.627 55.537 1.00 48.03 C +ATOM 4472 CG2 ILE B 550 12.581 -1.369 55.609 1.00 47.13 C +ATOM 4473 CD1 ILE B 550 15.898 -1.654 55.208 1.00 43.41 C +ATOM 4474 N ARG B 551 10.289 -3.428 54.246 1.00 46.75 N +ATOM 4475 CA ARG B 551 8.985 -3.057 53.675 1.00 46.10 C +ATOM 4476 C ARG B 551 8.376 -2.018 54.571 1.00 51.95 C +ATOM 4477 O ARG B 551 8.311 -2.212 55.770 1.00 52.81 O +ATOM 4478 CB ARG B 551 8.048 -4.255 53.528 1.00 44.26 C +ATOM 4479 CG ARG B 551 8.689 -5.366 52.749 1.00 46.28 C +ATOM 4480 CD ARG B 551 7.753 -6.478 52.468 1.00 52.27 C +ATOM 4481 NE ARG B 551 8.511 -7.611 51.949 1.00 63.10 N +ATOM 4482 CZ ARG B 551 7.959 -8.711 51.469 1.00 78.64 C +ATOM 4483 NH1 ARG B 551 8.720 -9.702 51.032 1.00 65.48 N1+ +ATOM 4484 NH2 ARG B 551 6.639 -8.834 51.424 1.00 72.97 N +ATOM 4485 N SER B 552 7.973 -0.893 54.017 1.00 50.90 N +ATOM 4486 CA SER B 552 7.440 0.186 54.826 1.00 50.43 C +ATOM 4487 C SER B 552 6.249 0.866 54.217 1.00 56.17 C +ATOM 4488 O SER B 552 6.219 1.109 53.015 1.00 55.58 O +ATOM 4489 CB SER B 552 8.529 1.215 55.099 1.00 50.80 C +ATOM 4490 OG SER B 552 8.012 2.274 55.891 1.00 58.23 O +ATOM 4491 N SER B 553 5.303 1.243 55.082 1.00 54.48 N +ATOM 4492 CA SER B 553 4.103 2.012 54.765 1.00 54.81 C +ATOM 4493 C SER B 553 4.096 3.283 55.647 1.00 60.11 C +ATOM 4494 O SER B 553 3.093 3.991 55.717 1.00 61.97 O +ATOM 4495 CB SER B 553 2.860 1.168 55.001 1.00 58.96 C +ATOM 4496 OG SER B 553 2.593 1.028 56.387 1.00 71.23 O +ATOM 4497 N LEU B 554 5.229 3.564 56.313 1.00 56.08 N +ATOM 4498 CA LEU B 554 5.422 4.709 57.192 1.00 55.79 C +ATOM 4499 C LEU B 554 5.339 6.029 56.412 1.00 64.99 C +ATOM 4500 O LEU B 554 6.196 6.302 55.566 1.00 67.16 O +ATOM 4501 CB LEU B 554 6.755 4.559 57.982 1.00 54.74 C +ATOM 4502 CG LEU B 554 7.095 5.660 58.998 1.00 57.06 C +ATOM 4503 CD1 LEU B 554 6.017 5.800 60.057 1.00 56.66 C +ATOM 4504 CD2 LEU B 554 8.444 5.443 59.635 1.00 53.85 C +ATOM 4505 N SER B 555 4.303 6.836 56.708 1.00 63.66 N +ATOM 4506 CA SER B 555 3.987 8.114 56.066 1.00 64.97 C +ATOM 4507 C SER B 555 4.305 9.358 56.905 1.00 68.61 C +ATOM 4508 O SER B 555 3.970 10.469 56.486 1.00 68.74 O +ATOM 4509 CB SER B 555 2.520 8.131 55.646 1.00 70.17 C +ATOM 4510 OG SER B 555 1.708 7.477 56.607 1.00 80.61 O +ATOM 4511 N GLU B 556 4.934 9.182 58.083 1.00 64.17 N +ATOM 4512 CA GLU B 556 5.262 10.263 59.033 1.00 62.84 C +ATOM 4513 C GLU B 556 6.646 10.037 59.595 1.00 63.62 C +ATOM 4514 O GLU B 556 7.143 8.920 59.517 1.00 61.30 O +ATOM 4515 CB GLU B 556 4.269 10.264 60.203 1.00 63.91 C +ATOM 4516 CG GLU B 556 2.809 10.458 59.826 1.00 69.93 C +ATOM 4517 CD GLU B 556 1.825 9.996 60.881 1.00 92.08 C +ATOM 4518 OE1 GLU B 556 0.626 10.348 60.777 1.00 92.62 O +ATOM 4519 OE2 GLU B 556 2.243 9.236 61.784 1.00 85.99 O1- +ATOM 4520 N LYS B 557 7.258 11.082 60.197 1.00 59.87 N +ATOM 4521 CA LYS B 557 8.603 11.016 60.796 1.00 59.02 C +ATOM 4522 C LYS B 557 8.629 10.330 62.207 1.00 62.49 C +ATOM 4523 O LYS B 557 8.978 10.966 63.209 1.00 63.91 O +ATOM 4524 CB LYS B 557 9.235 12.419 60.829 1.00 61.02 C +ATOM 4525 CG LYS B 557 10.746 12.383 60.651 1.00 82.52 C +ATOM 4526 CD LYS B 557 11.495 12.870 61.876 1.00 90.31 C +ATOM 4527 CE LYS B 557 12.487 11.852 62.386 1.00100.22 C +ATOM 4528 NZ LYS B 557 13.342 12.409 63.463 1.00104.74 N1+ +ATOM 4529 N ARG B 558 8.303 9.024 62.271 1.00 55.47 N +ATOM 4530 CA ARG B 558 8.289 8.255 63.532 1.00 52.74 C +ATOM 4531 C ARG B 558 9.632 7.621 63.821 1.00 52.05 C +ATOM 4532 O ARG B 558 10.268 7.100 62.913 1.00 52.31 O +ATOM 4533 CB ARG B 558 7.231 7.141 63.497 1.00 48.89 C +ATOM 4534 CG ARG B 558 5.822 7.607 63.193 1.00 51.21 C +ATOM 4535 CD ARG B 558 5.257 8.312 64.376 1.00 58.67 C +ATOM 4536 NE ARG B 558 3.875 8.709 64.177 1.00 58.68 N +ATOM 4537 CZ ARG B 558 3.169 9.336 65.100 1.00 62.74 C +ATOM 4538 NH1 ARG B 558 3.710 9.618 66.272 1.00 47.28 N1+ +ATOM 4539 NH2 ARG B 558 1.912 9.676 64.865 1.00 52.52 N +ATOM 4540 N ALA B 559 10.026 7.606 65.100 1.00 45.45 N +ATOM 4541 CA ALA B 559 11.260 6.995 65.564 1.00 44.43 C +ATOM 4542 C ALA B 559 10.996 6.210 66.850 1.00 50.43 C +ATOM 4543 O ALA B 559 10.019 6.486 67.536 1.00 51.50 O +ATOM 4544 CB ALA B 559 12.304 8.059 65.811 1.00 44.17 C +ATOM 4545 N LEU B 560 11.871 5.245 67.192 1.00 45.44 N +ATOM 4546 CA LEU B 560 11.716 4.466 68.417 1.00 45.05 C +ATOM 4547 C LEU B 560 12.023 5.339 69.630 1.00 54.12 C +ATOM 4548 O LEU B 560 11.574 5.023 70.728 1.00 54.22 O +ATOM 4549 CB LEU B 560 12.624 3.222 68.422 1.00 44.52 C +ATOM 4550 CG LEU B 560 12.436 2.166 67.318 1.00 48.48 C +ATOM 4551 CD1 LEU B 560 13.576 1.148 67.356 1.00 48.68 C +ATOM 4552 CD2 LEU B 560 11.084 1.481 67.420 1.00 46.17 C +ATOM 4553 N THR B 561 12.786 6.438 69.424 1.00 52.32 N +ATOM 4554 CA THR B 561 13.200 7.396 70.451 1.00 52.23 C +ATOM 4555 C THR B 561 12.116 8.428 70.774 1.00 58.61 C +ATOM 4556 O THR B 561 12.298 9.199 71.715 1.00 59.26 O +ATOM 4557 CB THR B 561 14.474 8.133 70.011 1.00 53.76 C +ATOM 4558 CG2 THR B 561 15.735 7.254 70.054 1.00 48.64 C +ATOM 4559 OG1 THR B 561 14.250 8.673 68.706 1.00 51.99 O +ATOM 4560 N ASP B 562 11.007 8.474 69.999 1.00 55.66 N +ATOM 4561 CA ASP B 562 9.922 9.448 70.204 1.00 55.51 C +ATOM 4562 C ASP B 562 9.403 9.394 71.644 1.00 61.79 C +ATOM 4563 O ASP B 562 9.320 8.296 72.184 1.00 63.51 O +ATOM 4564 CB ASP B 562 8.779 9.207 69.206 1.00 56.39 C +ATOM 4565 CG ASP B 562 9.099 9.557 67.759 1.00 54.68 C +ATOM 4566 OD1 ASP B 562 10.161 10.165 67.510 1.00 51.78 O +ATOM 4567 OD2 ASP B 562 8.258 9.282 66.890 1.00 56.50 O1- +ATOM 4568 N PRO B 563 9.109 10.526 72.325 1.00 56.80 N +ATOM 4569 CA PRO B 563 8.643 10.421 73.725 1.00 55.15 C +ATOM 4570 C PRO B 563 7.224 9.903 73.860 1.00 57.00 C +ATOM 4571 O PRO B 563 6.399 10.065 72.956 1.00 54.80 O +ATOM 4572 CB PRO B 563 8.755 11.856 74.263 1.00 56.78 C +ATOM 4573 CG PRO B 563 9.301 12.692 73.130 1.00 61.85 C +ATOM 4574 CD PRO B 563 9.117 11.929 71.865 1.00 57.65 C +ATOM 4575 N ILE B 564 6.947 9.273 75.001 1.00 56.23 N +ATOM 4576 CA ILE B 564 5.606 8.811 75.332 1.00 57.30 C +ATOM 4577 C ILE B 564 4.805 10.033 75.823 1.00 67.09 C +ATOM 4578 O ILE B 564 5.300 10.775 76.669 1.00 65.92 O +ATOM 4579 CB ILE B 564 5.641 7.654 76.375 1.00 59.86 C +ATOM 4580 CG1 ILE B 564 6.424 6.421 75.809 1.00 59.18 C +ATOM 4581 CG2 ILE B 564 4.200 7.268 76.829 1.00 59.32 C +ATOM 4582 CD1 ILE B 564 6.690 5.279 76.776 1.00 48.67 C +ATOM 4583 N GLN B 565 3.593 10.243 75.259 1.00 70.48 N +ATOM 4584 CA GLN B 565 2.618 11.295 75.589 1.00 74.17 C +ATOM 4585 C GLN B 565 2.432 11.408 77.088 1.00 84.05 C +ATOM 4586 O GLN B 565 2.375 10.382 77.768 1.00 82.18 O +ATOM 4587 CB GLN B 565 1.244 10.952 74.978 1.00 76.00 C +ATOM 4588 CG GLN B 565 0.868 11.784 73.758 1.00 96.25 C +ATOM 4589 CD GLN B 565 -0.133 11.071 72.870 1.00115.67 C +ATOM 4590 NE2 GLN B 565 0.159 11.000 71.571 1.00 99.05 N +ATOM 4591 OE1 GLN B 565 -1.175 10.580 73.329 1.00113.81 O +ATOM 4592 N GLY B 566 2.295 12.654 77.555 1.00 87.56 N +ATOM 4593 CA GLY B 566 2.099 13.048 78.950 1.00 90.36 C +ATOM 4594 C GLY B 566 1.131 12.169 79.713 1.00100.71 C +ATOM 4595 O GLY B 566 0.057 11.840 79.196 1.00100.53 O +ATOM 4596 N THR B 567 1.550 11.754 80.940 1.00101.72 N +ATOM 4597 CA THR B 567 0.875 10.842 81.881 1.00103.40 C +ATOM 4598 C THR B 567 -0.669 10.935 81.852 1.00110.09 C +ATOM 4599 O THR B 567 -1.270 11.840 82.443 1.00110.19 O +ATOM 4600 CB THR B 567 1.432 11.001 83.311 1.00115.21 C +ATOM 4601 CG2 THR B 567 2.884 10.523 83.441 1.00114.77 C +ATOM 4602 OG1 THR B 567 1.303 12.364 83.729 1.00115.93 O +ATOM 4603 N GLU B 568 -1.289 10.004 81.113 1.00107.59 N +ATOM 4604 CA GLU B 568 -2.740 9.893 80.992 1.00107.72 C +ATOM 4605 C GLU B 568 -3.119 8.561 81.633 1.00111.51 C +ATOM 4606 O GLU B 568 -2.985 7.502 81.010 1.00111.22 O +ATOM 4607 CB GLU B 568 -3.187 10.000 79.521 1.00109.16 C +ATOM 4608 CG GLU B 568 -3.200 11.433 79.016 1.00120.74 C +ATOM 4609 CD GLU B 568 -3.069 11.605 77.515 1.00140.58 C +ATOM 4610 OE1 GLU B 568 -1.962 11.367 76.979 1.00133.98 O +ATOM 4611 OE2 GLU B 568 -4.065 12.025 76.883 1.00132.35 O1- +ATOM 4612 N TYR B 569 -3.525 8.618 82.917 1.00107.25 N +ATOM 4613 CA TYR B 569 -3.876 7.447 83.731 1.00106.44 C +ATOM 4614 C TYR B 569 -5.237 6.831 83.342 1.00104.92 C +ATOM 4615 O TYR B 569 -6.026 6.460 84.216 1.00104.64 O +ATOM 4616 CB TYR B 569 -3.790 7.779 85.239 1.00109.14 C +ATOM 4617 CG TYR B 569 -2.466 8.386 85.653 1.00113.19 C +ATOM 4618 CD1 TYR B 569 -2.283 9.768 85.667 1.00115.54 C +ATOM 4619 CD2 TYR B 569 -1.388 7.580 86.012 1.00114.74 C +ATOM 4620 CE1 TYR B 569 -1.058 10.333 86.024 1.00117.21 C +ATOM 4621 CE2 TYR B 569 -0.156 8.133 86.368 1.00116.14 C +ATOM 4622 CZ TYR B 569 0.003 9.512 86.378 1.00125.54 C +ATOM 4623 OH TYR B 569 1.211 10.063 86.739 1.00128.04 O +ATOM 4624 N SER B 570 -5.491 6.704 82.014 1.00 97.07 N +ATOM 4625 CA SER B 570 -6.703 6.104 81.449 1.00 94.56 C +ATOM 4626 C SER B 570 -6.784 4.597 81.757 1.00 94.10 C +ATOM 4627 O SER B 570 -5.761 3.976 82.063 1.00 94.27 O +ATOM 4628 CB SER B 570 -6.768 6.345 79.941 1.00 96.58 C +ATOM 4629 OG SER B 570 -5.821 5.571 79.223 1.00103.44 O +ATOM 4630 N ALA B 571 -7.998 4.012 81.678 1.00 85.95 N +ATOM 4631 CA ALA B 571 -8.197 2.582 81.902 1.00 83.53 C +ATOM 4632 C ALA B 571 -7.468 1.757 80.822 1.00 82.89 C +ATOM 4633 O ALA B 571 -6.968 0.676 81.125 1.00 81.98 O +ATOM 4634 CB ALA B 571 -9.678 2.247 81.907 1.00 83.97 C +ATOM 4635 N GLU B 572 -7.360 2.301 79.591 1.00 75.80 N +ATOM 4636 CA GLU B 572 -6.705 1.687 78.433 1.00 74.09 C +ATOM 4637 C GLU B 572 -5.198 1.538 78.688 1.00 73.52 C +ATOM 4638 O GLU B 572 -4.618 0.488 78.384 1.00 72.28 O +ATOM 4639 CB GLU B 572 -6.972 2.563 77.199 1.00 76.00 C +ATOM 4640 CG GLU B 572 -6.884 1.842 75.867 1.00 92.55 C +ATOM 4641 CD GLU B 572 -6.551 2.756 74.700 1.00119.86 C +ATOM 4642 OE1 GLU B 572 -7.427 2.954 73.826 1.00118.87 O +ATOM 4643 OE2 GLU B 572 -5.406 3.262 74.650 1.00110.94 O1- +ATOM 4644 N SER B 573 -4.583 2.595 79.271 1.00 67.66 N +ATOM 4645 CA SER B 573 -3.169 2.703 79.642 1.00 66.32 C +ATOM 4646 C SER B 573 -2.844 1.744 80.797 1.00 66.61 C +ATOM 4647 O SER B 573 -1.802 1.082 80.787 1.00 65.68 O +ATOM 4648 CB SER B 573 -2.849 4.152 80.023 1.00 69.75 C +ATOM 4649 OG SER B 573 -1.931 4.301 81.098 1.00 76.86 O +ATOM 4650 N LEU B 574 -3.759 1.680 81.786 1.00 60.14 N +ATOM 4651 CA LEU B 574 -3.693 0.846 82.979 1.00 57.58 C +ATOM 4652 C LEU B 574 -3.783 -0.615 82.598 1.00 56.76 C +ATOM 4653 O LEU B 574 -3.079 -1.425 83.190 1.00 56.75 O +ATOM 4654 CB LEU B 574 -4.798 1.254 83.971 1.00 57.69 C +ATOM 4655 CG LEU B 574 -4.468 2.267 85.082 1.00 62.81 C +ATOM 4656 CD1 LEU B 574 -3.530 3.370 84.603 1.00 64.63 C +ATOM 4657 CD2 LEU B 574 -5.727 2.939 85.584 1.00 64.31 C +ATOM 4658 N VAL B 575 -4.612 -0.952 81.598 1.00 51.39 N +ATOM 4659 CA VAL B 575 -4.732 -2.318 81.062 1.00 51.53 C +ATOM 4660 C VAL B 575 -3.349 -2.804 80.559 1.00 56.69 C +ATOM 4661 O VAL B 575 -2.891 -3.863 80.987 1.00 57.76 O +ATOM 4662 CB VAL B 575 -5.810 -2.419 79.945 1.00 55.13 C +ATOM 4663 CG1 VAL B 575 -5.713 -3.753 79.207 1.00 55.20 C +ATOM 4664 CG2 VAL B 575 -7.211 -2.223 80.510 1.00 54.42 C +ATOM 4665 N ARG B 576 -2.670 -1.999 79.700 1.00 52.95 N +ATOM 4666 CA ARG B 576 -1.353 -2.323 79.128 1.00 51.62 C +ATOM 4667 C ARG B 576 -0.290 -2.470 80.180 1.00 53.30 C +ATOM 4668 O ARG B 576 0.460 -3.445 80.137 1.00 53.57 O +ATOM 4669 CB ARG B 576 -0.914 -1.324 78.038 1.00 50.30 C +ATOM 4670 CG ARG B 576 -1.826 -1.313 76.807 1.00 50.51 C +ATOM 4671 CD ARG B 576 -1.337 -0.386 75.700 1.00 52.06 C +ATOM 4672 NE ARG B 576 -1.108 0.975 76.191 1.00 59.01 N +ATOM 4673 CZ ARG B 576 -1.951 1.994 76.040 1.00 72.63 C +ATOM 4674 NH1 ARG B 576 -3.081 1.836 75.362 1.00 46.02 N1+ +ATOM 4675 NH2 ARG B 576 -1.657 3.183 76.541 1.00 71.26 N +ATOM 4676 N ASN B 577 -0.225 -1.520 81.130 1.00 49.61 N +ATOM 4677 CA ASN B 577 0.744 -1.543 82.234 1.00 49.64 C +ATOM 4678 C ASN B 577 0.508 -2.687 83.180 1.00 52.98 C +ATOM 4679 O ASN B 577 1.487 -3.288 83.622 1.00 53.48 O +ATOM 4680 CB ASN B 577 0.806 -0.203 82.977 1.00 54.85 C +ATOM 4681 CG ASN B 577 1.571 0.846 82.201 1.00 90.28 C +ATOM 4682 ND2 ASN B 577 2.824 1.048 82.561 1.00 86.24 N +ATOM 4683 OD1 ASN B 577 1.071 1.445 81.241 1.00 90.82 O +ATOM 4684 N LEU B 578 -0.771 -3.020 83.474 1.00 48.45 N +ATOM 4685 CA LEU B 578 -1.104 -4.123 84.363 1.00 48.88 C +ATOM 4686 C LEU B 578 -0.683 -5.450 83.749 1.00 54.23 C +ATOM 4687 O LEU B 578 -0.015 -6.240 84.414 1.00 53.02 O +ATOM 4688 CB LEU B 578 -2.611 -4.170 84.705 1.00 48.79 C +ATOM 4689 CG LEU B 578 -3.098 -5.469 85.367 1.00 52.30 C +ATOM 4690 CD1 LEU B 578 -2.484 -5.638 86.745 1.00 52.89 C +ATOM 4691 CD2 LEU B 578 -4.588 -5.514 85.438 1.00 54.13 C +ATOM 4692 N GLN B 579 -1.094 -5.696 82.497 1.00 51.16 N +ATOM 4693 CA GLN B 579 -0.790 -6.929 81.793 1.00 51.69 C +ATOM 4694 C GLN B 579 0.720 -7.188 81.708 1.00 57.86 C +ATOM 4695 O GLN B 579 1.166 -8.309 81.940 1.00 59.01 O +ATOM 4696 CB GLN B 579 -1.492 -6.952 80.430 1.00 53.06 C +ATOM 4697 CG GLN B 579 -2.987 -7.287 80.500 1.00 62.56 C +ATOM 4698 CD GLN B 579 -3.236 -8.665 81.058 1.00 87.64 C +ATOM 4699 NE2 GLN B 579 -3.121 -9.702 80.220 1.00 90.08 N +ATOM 4700 OE1 GLN B 579 -3.509 -8.822 82.250 1.00 81.27 O +ATOM 4701 N TRP B 580 1.508 -6.145 81.517 1.00 54.07 N +ATOM 4702 CA TRP B 580 2.944 -6.312 81.504 1.00 54.41 C +ATOM 4703 C TRP B 580 3.532 -6.512 82.941 1.00 55.96 C +ATOM 4704 O TRP B 580 4.431 -7.330 83.091 1.00 55.21 O +ATOM 4705 CB TRP B 580 3.601 -5.177 80.726 1.00 53.78 C +ATOM 4706 CG TRP B 580 5.081 -5.140 80.884 1.00 55.44 C +ATOM 4707 CD1 TRP B 580 6.006 -5.877 80.201 1.00 58.19 C +ATOM 4708 CD2 TRP B 580 5.805 -4.384 81.856 1.00 56.00 C +ATOM 4709 CE2 TRP B 580 7.174 -4.691 81.690 1.00 59.54 C +ATOM 4710 CE3 TRP B 580 5.426 -3.461 82.850 1.00 58.13 C +ATOM 4711 NE1 TRP B 580 7.265 -5.616 80.685 1.00 57.58 N +ATOM 4712 CZ2 TRP B 580 8.166 -4.119 82.482 1.00 60.10 C +ATOM 4713 CZ3 TRP B 580 6.414 -2.874 83.622 1.00 60.80 C +ATOM 4714 CH2 TRP B 580 7.767 -3.210 83.443 1.00 61.93 C +ATOM 4715 N ALA B 581 3.058 -5.779 83.979 1.00 51.15 N +ATOM 4716 CA ALA B 581 3.525 -5.925 85.379 1.00 49.61 C +ATOM 4717 C ALA B 581 3.198 -7.322 85.928 1.00 53.91 C +ATOM 4718 O ALA B 581 4.063 -7.951 86.539 1.00 52.89 O +ATOM 4719 CB ALA B 581 2.900 -4.857 86.265 1.00 49.64 C +ATOM 4720 N LYS B 582 1.955 -7.806 85.662 1.00 52.38 N +ATOM 4721 CA LYS B 582 1.381 -9.127 85.983 1.00 54.02 C +ATOM 4722 C LYS B 582 2.291 -10.259 85.515 1.00 62.74 C +ATOM 4723 O LYS B 582 2.322 -11.305 86.160 1.00 65.51 O +ATOM 4724 CB LYS B 582 0.025 -9.274 85.264 1.00 57.13 C +ATOM 4725 CG LYS B 582 -0.936 -10.297 85.823 1.00 73.59 C +ATOM 4726 CD LYS B 582 -2.214 -10.309 85.010 1.00 86.29 C +ATOM 4727 CE LYS B 582 -3.212 -11.332 85.499 1.00109.42 C +ATOM 4728 NZ LYS B 582 -4.487 -11.285 84.735 1.00122.39 N1+ +ATOM 4729 N ALA B 583 3.017 -10.071 84.391 1.00 58.80 N +ATOM 4730 CA ALA B 583 3.901 -11.092 83.837 1.00 58.02 C +ATOM 4731 C ALA B 583 5.343 -10.923 84.248 1.00 63.22 C +ATOM 4732 O ALA B 583 6.187 -11.704 83.817 1.00 63.56 O +ATOM 4733 CB ALA B 583 3.809 -11.082 82.335 1.00 58.45 C +ATOM 4734 N HIS B 584 5.661 -9.891 85.044 1.00 60.08 N +ATOM 4735 CA HIS B 584 7.064 -9.631 85.387 1.00 59.35 C +ATOM 4736 C HIS B 584 7.308 -9.575 86.878 1.00 59.14 C +ATOM 4737 O HIS B 584 8.321 -9.039 87.338 1.00 57.43 O +ATOM 4738 CB HIS B 584 7.565 -8.393 84.644 1.00 60.89 C +ATOM 4739 CG HIS B 584 7.646 -8.687 83.184 1.00 65.58 C +ATOM 4740 CD2 HIS B 584 6.694 -8.569 82.226 1.00 67.68 C +ATOM 4741 ND1 HIS B 584 8.740 -9.351 82.645 1.00 67.79 N +ATOM 4742 CE1 HIS B 584 8.446 -9.535 81.369 1.00 67.29 C +ATOM 4743 NE2 HIS B 584 7.222 -9.093 81.074 1.00 67.57 N +ATOM 4744 N GLU B 585 6.438 -10.292 87.597 1.00 55.59 N +ATOM 4745 CA GLU B 585 6.432 -10.448 89.034 1.00 55.16 C +ATOM 4746 C GLU B 585 7.333 -11.564 89.480 1.00 55.45 C +ATOM 4747 O GLU B 585 7.108 -12.748 89.164 1.00 53.39 O +ATOM 4748 CB GLU B 585 5.011 -10.655 89.567 1.00 56.88 C +ATOM 4749 CG GLU B 585 4.526 -9.422 90.307 1.00 72.40 C +ATOM 4750 CD GLU B 585 3.042 -9.273 90.542 1.00102.59 C +ATOM 4751 OE1 GLU B 585 2.261 -10.209 90.248 1.00 80.17 O +ATOM 4752 OE2 GLU B 585 2.666 -8.188 91.038 1.00113.78 O1- +ATOM 4753 N LEU B 586 8.373 -11.163 90.225 1.00 50.09 N +ATOM 4754 CA LEU B 586 9.294 -12.110 90.821 1.00 49.26 C +ATOM 4755 C LEU B 586 8.869 -12.369 92.262 1.00 53.54 C +ATOM 4756 O LEU B 586 8.456 -11.425 92.953 1.00 54.59 O +ATOM 4757 CB LEU B 586 10.719 -11.550 90.835 1.00 48.59 C +ATOM 4758 CG LEU B 586 11.581 -11.801 89.609 1.00 51.72 C +ATOM 4759 CD1 LEU B 586 12.866 -11.040 89.726 1.00 49.89 C +ATOM 4760 CD2 LEU B 586 11.861 -13.298 89.418 1.00 54.70 C +ATOM 4761 N PRO B 587 9.017 -13.601 92.781 1.00 48.63 N +ATOM 4762 CA PRO B 587 8.768 -13.804 94.213 1.00 48.56 C +ATOM 4763 C PRO B 587 9.791 -12.982 95.006 1.00 55.08 C +ATOM 4764 O PRO B 587 10.941 -12.761 94.560 1.00 54.47 O +ATOM 4765 CB PRO B 587 9.017 -15.311 94.418 1.00 49.89 C +ATOM 4766 CG PRO B 587 9.046 -15.915 93.053 1.00 54.32 C +ATOM 4767 CD PRO B 587 9.538 -14.831 92.149 1.00 50.46 C +ATOM 4768 N GLU B 588 9.360 -12.482 96.160 1.00 53.73 N +ATOM 4769 CA GLU B 588 10.215 -11.712 97.053 1.00 53.75 C +ATOM 4770 C GLU B 588 11.241 -12.642 97.680 1.00 57.59 C +ATOM 4771 O GLU B 588 10.978 -13.830 97.851 1.00 57.95 O +ATOM 4772 CB GLU B 588 9.363 -11.039 98.139 1.00 55.26 C +ATOM 4773 CG GLU B 588 8.732 -9.744 97.655 1.00 70.00 C +ATOM 4774 CD GLU B 588 8.860 -8.610 98.652 1.00110.94 C +ATOM 4775 OE1 GLU B 588 7.811 -8.095 99.104 1.00113.02 O +ATOM 4776 OE2 GLU B 588 10.008 -8.228 98.979 1.00112.45 O1- +ATOM 4777 N SER B 589 12.412 -12.101 97.997 1.00 55.51 N +ATOM 4778 CA SER B 589 13.507 -12.793 98.672 1.00 55.38 C +ATOM 4779 C SER B 589 12.982 -13.370 100.015 1.00 61.25 C +ATOM 4780 O SER B 589 12.247 -12.680 100.750 1.00 61.79 O +ATOM 4781 CB SER B 589 14.639 -11.811 98.922 1.00 58.18 C +ATOM 4782 OG SER B 589 15.766 -12.470 99.460 1.00 73.45 O +ATOM 4783 N MET B 590 13.289 -14.651 100.292 1.00 56.82 N +ATOM 4784 CA MET B 590 12.812 -15.325 101.506 1.00 56.49 C +ATOM 4785 C MET B 590 13.910 -15.692 102.456 1.00 56.48 C +ATOM 4786 O MET B 590 14.945 -16.229 102.043 1.00 53.75 O +ATOM 4787 CB MET B 590 12.085 -16.637 101.165 1.00 59.58 C +ATOM 4788 CG MET B 590 10.793 -16.467 100.463 1.00 64.40 C +ATOM 4789 SD MET B 590 10.169 -18.090 99.982 1.00 69.62 S +ATOM 4790 CE MET B 590 9.173 -18.479 101.406 1.00 66.61 C +ATOM 4791 N CYS B 591 13.633 -15.522 103.743 1.00 54.44 N +ATOM 4792 CA CYS B 591 14.521 -16.003 104.787 1.00 56.43 C +ATOM 4793 C CYS B 591 13.827 -17.206 105.478 1.00 60.56 C +ATOM 4794 O CYS B 591 12.777 -17.045 106.099 1.00 61.47 O +ATOM 4795 CB CYS B 591 14.898 -14.910 105.779 1.00 57.32 C +ATOM 4796 SG CYS B 591 16.131 -15.436 106.987 1.00 62.06 S +ATOM 4797 N LEU B 592 14.366 -18.409 105.277 1.00 55.78 N +ATOM 4798 CA LEU B 592 13.830 -19.646 105.848 1.00 55.33 C +ATOM 4799 C LEU B 592 14.603 -20.004 107.091 1.00 58.64 C +ATOM 4800 O LEU B 592 15.821 -20.210 107.035 1.00 57.96 O +ATOM 4801 CB LEU B 592 13.903 -20.816 104.854 1.00 55.59 C +ATOM 4802 CG LEU B 592 13.328 -20.615 103.455 1.00 59.98 C +ATOM 4803 CD1 LEU B 592 13.568 -21.816 102.640 1.00 59.76 C +ATOM 4804 CD2 LEU B 592 11.833 -20.358 103.499 1.00 63.31 C +ATOM 4805 N LYS B 593 13.899 -20.035 108.221 1.00 55.66 N +ATOM 4806 CA LYS B 593 14.467 -20.362 109.525 1.00 56.00 C +ATOM 4807 C LYS B 593 14.178 -21.833 109.839 1.00 59.53 C +ATOM 4808 O LYS B 593 13.011 -22.248 109.901 1.00 59.00 O +ATOM 4809 CB LYS B 593 13.888 -19.449 110.618 1.00 59.23 C +ATOM 4810 CG LYS B 593 14.191 -17.963 110.419 1.00 82.24 C +ATOM 4811 CD LYS B 593 12.970 -17.100 110.674 1.00 92.78 C +ATOM 4812 CE LYS B 593 13.312 -15.635 110.720 1.00102.12 C +ATOM 4813 NZ LYS B 593 13.730 -15.227 112.085 1.00110.92 N1+ +ATOM 4814 N PHE B 594 15.256 -22.627 109.973 1.00 54.97 N +ATOM 4815 CA PHE B 594 15.186 -24.051 110.304 1.00 53.50 C +ATOM 4816 C PHE B 594 15.208 -24.193 111.835 1.00 60.07 C +ATOM 4817 O PHE B 594 15.795 -23.351 112.517 1.00 60.45 O +ATOM 4818 CB PHE B 594 16.320 -24.831 109.611 1.00 53.28 C +ATOM 4819 CG PHE B 594 16.038 -25.098 108.149 1.00 53.39 C +ATOM 4820 CD1 PHE B 594 16.191 -24.094 107.194 1.00 55.16 C +ATOM 4821 CD2 PHE B 594 15.603 -26.350 107.720 1.00 54.70 C +ATOM 4822 CE1 PHE B 594 15.888 -24.333 105.842 1.00 54.98 C +ATOM 4823 CE2 PHE B 594 15.314 -26.592 106.364 1.00 56.40 C +ATOM 4824 CZ PHE B 594 15.452 -25.581 105.436 1.00 53.74 C +ATOM 4825 N ASP B 595 14.542 -25.238 112.372 1.00 58.27 N +ATOM 4826 CA ASP B 595 14.424 -25.505 113.816 1.00 58.39 C +ATOM 4827 C ASP B 595 15.768 -25.546 114.551 1.00 63.05 C +ATOM 4828 O ASP B 595 15.855 -25.053 115.681 1.00 63.63 O +ATOM 4829 CB ASP B 595 13.593 -26.768 114.077 1.00 60.36 C +ATOM 4830 CG ASP B 595 12.126 -26.588 113.687 1.00 70.73 C +ATOM 4831 OD1 ASP B 595 11.517 -25.580 114.113 1.00 71.06 O +ATOM 4832 OD2 ASP B 595 11.607 -27.423 112.906 1.00 77.13 O1- +ATOM 4833 N CYS B 596 16.822 -26.038 113.881 1.00 59.03 N +ATOM 4834 CA CYS B 596 18.199 -26.071 114.387 1.00 58.85 C +ATOM 4835 C CYS B 596 18.843 -24.661 114.533 1.00 62.65 C +ATOM 4836 O CYS B 596 19.941 -24.547 115.099 1.00 63.74 O +ATOM 4837 CB CYS B 596 19.056 -26.970 113.506 1.00 59.85 C +ATOM 4838 SG CYS B 596 19.286 -26.350 111.816 1.00 64.69 S +ATOM 4839 N GLY B 597 18.190 -23.629 113.977 1.00 56.13 N +ATOM 4840 CA GLY B 597 18.676 -22.258 114.037 1.00 54.92 C +ATOM 4841 C GLY B 597 19.320 -21.738 112.765 1.00 56.68 C +ATOM 4842 O GLY B 597 19.524 -20.533 112.638 1.00 55.70 O +ATOM 4843 N VAL B 598 19.658 -22.635 111.820 1.00 52.26 N +ATOM 4844 CA VAL B 598 20.227 -22.283 110.523 1.00 51.51 C +ATOM 4845 C VAL B 598 19.181 -21.457 109.699 1.00 55.20 C +ATOM 4846 O VAL B 598 17.989 -21.801 109.665 1.00 53.33 O +ATOM 4847 CB VAL B 598 20.738 -23.531 109.760 1.00 55.72 C +ATOM 4848 CG1 VAL B 598 21.138 -23.195 108.326 1.00 55.69 C +ATOM 4849 CG2 VAL B 598 21.907 -24.181 110.486 1.00 55.38 C +ATOM 4850 N GLN B 599 19.643 -20.337 109.099 1.00 52.22 N +ATOM 4851 CA GLN B 599 18.831 -19.440 108.273 1.00 51.85 C +ATOM 4852 C GLN B 599 19.340 -19.420 106.842 1.00 51.27 C +ATOM 4853 O GLN B 599 20.526 -19.182 106.611 1.00 49.44 O +ATOM 4854 CB GLN B 599 18.789 -18.021 108.863 1.00 53.89 C +ATOM 4855 CG GLN B 599 17.930 -17.916 110.125 1.00 66.90 C +ATOM 4856 CD GLN B 599 18.026 -16.565 110.770 1.00 90.13 C +ATOM 4857 NE2 GLN B 599 18.388 -16.550 112.033 1.00 83.81 N +ATOM 4858 OE1 GLN B 599 17.739 -15.531 110.164 1.00 90.88 O +ATOM 4859 N ILE B 600 18.445 -19.711 105.890 1.00 46.63 N +ATOM 4860 CA ILE B 600 18.749 -19.749 104.461 1.00 46.32 C +ATOM 4861 C ILE B 600 18.029 -18.610 103.754 1.00 50.83 C +ATOM 4862 O ILE B 600 16.815 -18.425 103.928 1.00 49.41 O +ATOM 4863 CB ILE B 600 18.373 -21.122 103.791 1.00 49.41 C +ATOM 4864 CG1 ILE B 600 18.848 -22.351 104.614 1.00 50.10 C +ATOM 4865 CG2 ILE B 600 18.845 -21.212 102.321 1.00 49.06 C +ATOM 4866 CD1 ILE B 600 20.343 -22.482 104.814 1.00 62.12 C +ATOM 4867 N GLN B 601 18.771 -17.872 102.920 1.00 46.99 N +ATOM 4868 CA GLN B 601 18.172 -16.834 102.107 1.00 46.30 C +ATOM 4869 C GLN B 601 17.957 -17.453 100.716 1.00 49.66 C +ATOM 4870 O GLN B 601 18.834 -18.134 100.178 1.00 46.88 O +ATOM 4871 CB GLN B 601 19.037 -15.555 102.057 1.00 46.99 C +ATOM 4872 CG GLN B 601 18.275 -14.273 101.677 1.00 47.22 C +ATOM 4873 CD GLN B 601 17.331 -13.731 102.755 1.00 70.92 C +ATOM 4874 NE2 GLN B 601 16.244 -13.098 102.323 1.00 67.98 N +ATOM 4875 OE1 GLN B 601 17.577 -13.818 103.977 1.00 61.12 O +ATOM 4876 N LEU B 602 16.743 -17.289 100.198 1.00 47.48 N +ATOM 4877 CA LEU B 602 16.305 -17.744 98.885 1.00 47.60 C +ATOM 4878 C LEU B 602 16.054 -16.482 98.060 1.00 46.72 C +ATOM 4879 O LEU B 602 15.252 -15.639 98.454 1.00 44.39 O +ATOM 4880 CB LEU B 602 14.966 -18.496 99.028 1.00 48.89 C +ATOM 4881 CG LEU B 602 14.860 -19.948 98.597 1.00 54.38 C +ATOM 4882 CD1 LEU B 602 13.405 -20.387 98.637 1.00 54.80 C +ATOM 4883 CD2 LEU B 602 15.371 -20.159 97.193 1.00 57.10 C +ATOM 4884 N GLY B 603 16.749 -16.360 96.942 1.00 41.92 N +ATOM 4885 CA GLY B 603 16.610 -15.222 96.046 1.00 41.05 C +ATOM 4886 C GLY B 603 16.144 -15.659 94.674 1.00 44.57 C +ATOM 4887 O GLY B 603 16.352 -16.811 94.295 1.00 43.21 O +ATOM 4888 N PHE B 604 15.502 -14.730 93.932 1.00 41.58 N +ATOM 4889 CA PHE B 604 14.929 -14.977 92.619 1.00 41.57 C +ATOM 4890 C PHE B 604 15.303 -13.858 91.658 1.00 46.64 C +ATOM 4891 O PHE B 604 15.107 -12.685 91.975 1.00 47.43 O +ATOM 4892 CB PHE B 604 13.383 -15.105 92.735 1.00 43.16 C +ATOM 4893 CG PHE B 604 12.915 -16.051 93.818 1.00 43.41 C +ATOM 4894 CD1 PHE B 604 12.723 -17.406 93.547 1.00 46.05 C +ATOM 4895 CD2 PHE B 604 12.697 -15.596 95.116 1.00 44.94 C +ATOM 4896 CE1 PHE B 604 12.321 -18.294 94.559 1.00 45.98 C +ATOM 4897 CE2 PHE B 604 12.299 -16.481 96.130 1.00 47.60 C +ATOM 4898 CZ PHE B 604 12.115 -17.828 95.840 1.00 45.71 C +ATOM 4899 N ALA B 605 15.837 -14.209 90.479 1.00 43.24 N +ATOM 4900 CA ALA B 605 16.196 -13.230 89.449 1.00 43.26 C +ATOM 4901 C ALA B 605 15.586 -13.616 88.114 1.00 47.21 C +ATOM 4902 O ALA B 605 15.392 -14.797 87.856 1.00 46.76 O +ATOM 4903 CB ALA B 605 17.701 -13.126 89.319 1.00 44.02 C +ATOM 4904 N ALA B 606 15.273 -12.630 87.265 1.00 43.79 N +ATOM 4905 CA ALA B 606 14.691 -12.913 85.958 1.00 42.26 C +ATOM 4906 C ALA B 606 15.736 -12.749 84.894 1.00 47.09 C +ATOM 4907 O ALA B 606 16.453 -11.764 84.913 1.00 48.93 O +ATOM 4908 CB ALA B 606 13.514 -11.995 85.696 1.00 42.25 C +ATOM 4909 N GLU B 607 15.882 -13.733 84.000 1.00 43.16 N +ATOM 4910 CA GLU B 607 16.798 -13.609 82.871 1.00 42.81 C +ATOM 4911 C GLU B 607 15.959 -13.195 81.629 1.00 46.47 C +ATOM 4912 O GLU B 607 16.390 -12.379 80.833 1.00 46.53 O +ATOM 4913 CB GLU B 607 17.597 -14.914 82.626 1.00 43.38 C +ATOM 4914 CG GLU B 607 18.786 -14.683 81.703 1.00 50.80 C +ATOM 4915 CD GLU B 607 19.681 -15.866 81.410 1.00 64.05 C +ATOM 4916 OE1 GLU B 607 19.342 -16.645 80.498 1.00 62.03 O +ATOM 4917 OE2 GLU B 607 20.789 -15.933 81.988 1.00 59.52 O1- +ATOM 4918 N PHE B 608 14.757 -13.777 81.496 1.00 43.48 N +ATOM 4919 CA PHE B 608 13.759 -13.581 80.439 1.00 42.60 C +ATOM 4920 C PHE B 608 12.393 -13.654 81.113 1.00 46.82 C +ATOM 4921 O PHE B 608 12.335 -14.001 82.294 1.00 46.64 O +ATOM 4922 CB PHE B 608 13.890 -14.694 79.367 1.00 43.92 C +ATOM 4923 CG PHE B 608 15.187 -14.607 78.600 1.00 46.47 C +ATOM 4924 CD1 PHE B 608 15.313 -13.747 77.493 1.00 49.43 C +ATOM 4925 CD2 PHE B 608 16.301 -15.340 79.001 1.00 49.17 C +ATOM 4926 CE1 PHE B 608 16.523 -13.632 76.803 1.00 50.26 C +ATOM 4927 CE2 PHE B 608 17.515 -15.215 78.314 1.00 51.64 C +ATOM 4928 CZ PHE B 608 17.614 -14.373 77.213 1.00 49.71 C +ATOM 4929 N SER B 609 11.294 -13.358 80.379 1.00 43.32 N +ATOM 4930 CA SER B 609 9.944 -13.428 80.930 1.00 42.36 C +ATOM 4931 C SER B 609 9.501 -14.850 81.247 1.00 44.24 C +ATOM 4932 O SER B 609 8.566 -15.022 82.015 1.00 43.44 O +ATOM 4933 CB SER B 609 8.947 -12.749 80.007 1.00 46.39 C +ATOM 4934 OG SER B 609 9.389 -11.445 79.677 1.00 48.37 O +ATOM 4935 N ASN B 610 10.185 -15.864 80.690 1.00 41.64 N +ATOM 4936 CA ASN B 610 9.885 -17.274 80.985 1.00 41.77 C +ATOM 4937 C ASN B 610 11.100 -18.007 81.594 1.00 47.43 C +ATOM 4938 O ASN B 610 11.143 -19.241 81.579 1.00 48.57 O +ATOM 4939 CB ASN B 610 9.354 -18.005 79.739 1.00 36.23 C +ATOM 4940 CG ASN B 610 10.293 -18.153 78.573 1.00 55.02 C +ATOM 4941 ND2 ASN B 610 10.015 -19.158 77.757 1.00 45.30 N +ATOM 4942 OD1 ASN B 610 11.192 -17.333 78.326 1.00 49.29 O +ATOM 4943 N VAL B 611 12.114 -17.238 82.068 1.00 41.68 N +ATOM 4944 CA VAL B 611 13.345 -17.768 82.639 1.00 40.17 C +ATOM 4945 C VAL B 611 13.691 -17.049 83.958 1.00 45.22 C +ATOM 4946 O VAL B 611 14.005 -15.864 83.950 1.00 44.26 O +ATOM 4947 CB VAL B 611 14.547 -17.764 81.643 1.00 41.73 C +ATOM 4948 CG1 VAL B 611 15.806 -18.278 82.316 1.00 39.05 C +ATOM 4949 CG2 VAL B 611 14.231 -18.556 80.366 1.00 42.03 C +ATOM 4950 N MET B 612 13.699 -17.817 85.064 1.00 42.64 N +ATOM 4951 CA MET B 612 14.027 -17.369 86.409 1.00 42.38 C +ATOM 4952 C MET B 612 15.231 -18.158 86.964 1.00 46.44 C +ATOM 4953 O MET B 612 15.349 -19.362 86.734 1.00 43.56 O +ATOM 4954 CB MET B 612 12.804 -17.560 87.331 1.00 44.53 C +ATOM 4955 CG MET B 612 12.980 -16.998 88.728 1.00 48.09 C +ATOM 4956 SD MET B 612 11.459 -16.965 89.719 1.00 52.38 S +ATOM 4957 CE MET B 612 11.287 -18.687 90.087 1.00 48.85 C +ATOM 4958 N ILE B 613 16.104 -17.466 87.712 1.00 43.91 N +ATOM 4959 CA ILE B 613 17.220 -18.065 88.436 1.00 43.70 C +ATOM 4960 C ILE B 613 16.891 -18.030 89.926 1.00 46.47 C +ATOM 4961 O ILE B 613 16.533 -16.982 90.462 1.00 43.86 O +ATOM 4962 CB ILE B 613 18.594 -17.392 88.156 1.00 46.52 C +ATOM 4963 CG1 ILE B 613 18.857 -17.164 86.599 1.00 45.74 C +ATOM 4964 CG2 ILE B 613 19.746 -18.142 88.869 1.00 45.43 C +ATOM 4965 CD1 ILE B 613 18.814 -18.282 85.733 1.00 48.62 C +ATOM 4966 N ILE B 614 17.014 -19.184 90.585 1.00 45.76 N +ATOM 4967 CA ILE B 614 16.842 -19.354 92.026 1.00 46.78 C +ATOM 4968 C ILE B 614 18.242 -19.505 92.621 1.00 48.54 C +ATOM 4969 O ILE B 614 19.087 -20.220 92.058 1.00 47.79 O +ATOM 4970 CB ILE B 614 15.944 -20.588 92.337 1.00 51.65 C +ATOM 4971 CG1 ILE B 614 14.488 -20.306 91.964 1.00 54.05 C +ATOM 4972 CG2 ILE B 614 16.053 -21.032 93.811 1.00 52.96 C +ATOM 4973 CD1 ILE B 614 13.596 -21.530 92.171 1.00 68.54 C +ATOM 4974 N TYR B 615 18.484 -18.838 93.751 1.00 44.11 N +ATOM 4975 CA TYR B 615 19.771 -18.916 94.452 1.00 43.03 C +ATOM 4976 C TYR B 615 19.581 -18.951 95.969 1.00 44.18 C +ATOM 4977 O TYR B 615 18.674 -18.326 96.505 1.00 44.18 O +ATOM 4978 CB TYR B 615 20.764 -17.822 93.999 1.00 44.07 C +ATOM 4979 CG TYR B 615 20.212 -16.411 94.034 1.00 45.68 C +ATOM 4980 CD1 TYR B 615 20.324 -15.625 95.176 1.00 47.53 C +ATOM 4981 CD2 TYR B 615 19.629 -15.842 92.905 1.00 46.26 C +ATOM 4982 CE1 TYR B 615 19.846 -14.316 95.207 1.00 47.18 C +ATOM 4983 CE2 TYR B 615 19.145 -14.537 92.925 1.00 47.33 C +ATOM 4984 CZ TYR B 615 19.258 -13.776 94.080 1.00 60.29 C +ATOM 4985 OH TYR B 615 18.761 -12.489 94.130 1.00 68.77 O +ATOM 4986 N THR B 616 20.407 -19.739 96.631 1.00 40.31 N +ATOM 4987 CA THR B 616 20.402 -19.957 98.064 1.00 41.21 C +ATOM 4988 C THR B 616 21.787 -19.719 98.659 1.00 47.25 C +ATOM 4989 O THR B 616 22.798 -20.035 98.038 1.00 47.53 O +ATOM 4990 CB THR B 616 19.964 -21.427 98.405 1.00 49.92 C +ATOM 4991 CG2 THR B 616 18.531 -21.752 98.030 1.00 44.57 C +ATOM 4992 OG1 THR B 616 20.846 -22.346 97.779 1.00 50.45 O +ATOM 4993 N SER B 617 21.811 -19.271 99.911 1.00 45.69 N +ATOM 4994 CA SER B 617 23.015 -19.063 100.726 1.00 44.48 C +ATOM 4995 C SER B 617 22.634 -19.236 102.199 1.00 48.97 C +ATOM 4996 O SER B 617 21.486 -18.965 102.577 1.00 46.52 O +ATOM 4997 CB SER B 617 23.573 -17.658 100.507 1.00 44.52 C +ATOM 4998 OG SER B 617 22.592 -16.675 100.813 1.00 47.63 O +ATOM 4999 N ILE B 618 23.598 -19.685 103.026 1.00 48.47 N +ATOM 5000 CA ILE B 618 23.436 -19.805 104.477 1.00 48.79 C +ATOM 5001 C ILE B 618 23.732 -18.424 105.013 1.00 54.47 C +ATOM 5002 O ILE B 618 24.858 -17.938 104.878 1.00 56.61 O +ATOM 5003 CB ILE B 618 24.346 -20.912 105.089 1.00 52.14 C +ATOM 5004 CG1 ILE B 618 23.853 -22.326 104.660 1.00 53.61 C +ATOM 5005 CG2 ILE B 618 24.380 -20.802 106.615 1.00 51.97 C +ATOM 5006 CD1 ILE B 618 24.912 -23.259 104.210 1.00 67.71 C +ATOM 5007 N VAL B 619 22.713 -17.751 105.532 1.00 51.60 N +ATOM 5008 CA VAL B 619 22.865 -16.394 106.049 1.00 51.54 C +ATOM 5009 C VAL B 619 23.206 -16.396 107.550 1.00 59.68 C +ATOM 5010 O VAL B 619 23.945 -15.525 108.005 1.00 61.44 O +ATOM 5011 CB VAL B 619 21.642 -15.548 105.667 1.00 54.36 C +ATOM 5012 CG1 VAL B 619 21.040 -14.800 106.827 1.00 54.88 C +ATOM 5013 CG2 VAL B 619 21.957 -14.637 104.508 1.00 53.53 C +ATOM 5014 N TYR B 620 22.734 -17.411 108.301 1.00 57.24 N +ATOM 5015 CA TYR B 620 23.043 -17.599 109.723 1.00 56.66 C +ATOM 5016 C TYR B 620 23.245 -19.061 110.041 1.00 60.30 C +ATOM 5017 O TYR B 620 22.417 -19.906 109.691 1.00 59.44 O +ATOM 5018 CB TYR B 620 21.987 -16.970 110.668 1.00 58.48 C +ATOM 5019 CG TYR B 620 22.312 -17.186 112.134 1.00 61.12 C +ATOM 5020 CD1 TYR B 620 23.360 -16.500 112.746 1.00 63.41 C +ATOM 5021 CD2 TYR B 620 21.619 -18.131 112.892 1.00 61.77 C +ATOM 5022 CE1 TYR B 620 23.711 -16.746 114.075 1.00 64.65 C +ATOM 5023 CE2 TYR B 620 21.966 -18.389 114.220 1.00 62.95 C +ATOM 5024 CZ TYR B 620 23.017 -17.696 114.806 1.00 72.04 C +ATOM 5025 OH TYR B 620 23.372 -17.927 116.116 1.00 74.88 O +ATOM 5026 N LYS B 621 24.347 -19.353 110.712 1.00 58.41 N +ATOM 5027 CA LYS B 621 24.687 -20.696 111.167 1.00 59.22 C +ATOM 5028 C LYS B 621 25.032 -20.597 112.660 1.00 66.00 C +ATOM 5029 O LYS B 621 25.942 -19.839 113.005 1.00 64.36 O +ATOM 5030 CB LYS B 621 25.857 -21.273 110.345 1.00 60.42 C +ATOM 5031 CG LYS B 621 26.242 -22.700 110.709 1.00 60.84 C +ATOM 5032 CD LYS B 621 27.456 -23.202 109.907 1.00 67.27 C +ATOM 5033 CE LYS B 621 28.798 -22.641 110.345 1.00 81.04 C +ATOM 5034 NZ LYS B 621 28.895 -22.417 111.826 1.00 90.78 N1+ +ATOM 5035 N PRO B 622 24.312 -21.315 113.568 1.00 66.77 N +ATOM 5036 CA PRO B 622 24.665 -21.255 115.010 1.00 66.79 C +ATOM 5037 C PRO B 622 26.088 -21.782 115.270 1.00 71.04 C +ATOM 5038 O PRO B 622 26.571 -22.599 114.475 1.00 70.28 O +ATOM 5039 CB PRO B 622 23.588 -22.125 115.683 1.00 68.28 C +ATOM 5040 CG PRO B 622 22.476 -22.242 114.674 1.00 72.80 C +ATOM 5041 CD PRO B 622 23.182 -22.242 113.343 1.00 68.67 C +ATOM 5042 N PRO B 623 26.800 -21.312 116.334 1.00 68.95 N +ATOM 5043 CA PRO B 623 28.185 -21.789 116.568 1.00 67.86 C +ATOM 5044 C PRO B 623 28.326 -23.303 116.772 1.00 69.79 C +ATOM 5045 O PRO B 623 29.349 -23.854 116.379 1.00 68.65 O +ATOM 5046 CB PRO B 623 28.651 -20.986 117.781 1.00 69.64 C +ATOM 5047 CG PRO B 623 27.709 -19.829 117.879 1.00 75.39 C +ATOM 5048 CD PRO B 623 26.394 -20.330 117.361 1.00 71.15 C +ATOM 5049 N GLU B 624 27.289 -23.973 117.322 1.00 65.92 N +ATOM 5050 CA GLU B 624 27.246 -25.435 117.517 1.00 66.45 C +ATOM 5051 C GLU B 624 27.251 -26.261 116.206 1.00 74.24 C +ATOM 5052 O GLU B 624 27.673 -27.418 116.232 1.00 74.98 O +ATOM 5053 CB GLU B 624 26.059 -25.856 118.407 1.00 67.74 C +ATOM 5054 CG GLU B 624 24.691 -25.325 117.982 1.00 77.31 C +ATOM 5055 CD GLU B 624 24.245 -24.030 118.638 1.00 98.93 C +ATOM 5056 OE1 GLU B 624 25.090 -23.125 118.842 1.00 83.51 O +ATOM 5057 OE2 GLU B 624 23.024 -23.896 118.886 1.00 97.05 O1- +ATOM 5058 N ILE B 625 26.746 -25.690 115.077 1.00 71.90 N +ATOM 5059 CA ILE B 625 26.697 -26.367 113.769 1.00 71.62 C +ATOM 5060 C ILE B 625 28.025 -26.095 113.055 1.00 78.23 C +ATOM 5061 O ILE B 625 28.393 -24.927 112.908 1.00 77.73 O +ATOM 5062 CB ILE B 625 25.494 -25.897 112.892 1.00 73.66 C +ATOM 5063 CG1 ILE B 625 24.149 -25.793 113.691 1.00 73.03 C +ATOM 5064 CG2 ILE B 625 25.368 -26.748 111.635 1.00 73.01 C +ATOM 5065 CD1 ILE B 625 23.241 -26.988 113.802 1.00 73.50 C +ATOM 5066 N ILE B 626 28.732 -27.157 112.606 1.00 77.52 N +ATOM 5067 CA ILE B 626 30.032 -27.051 111.923 1.00 78.78 C +ATOM 5068 C ILE B 626 29.855 -27.169 110.381 1.00 84.27 C +ATOM 5069 O ILE B 626 30.138 -26.196 109.685 1.00 85.31 O +ATOM 5070 CB ILE B 626 31.132 -28.001 112.534 1.00 82.58 C +ATOM 5071 CG1 ILE B 626 32.505 -27.856 111.831 1.00 83.40 C +ATOM 5072 CG2 ILE B 626 30.709 -29.473 112.617 1.00 84.18 C +ATOM 5073 CD1 ILE B 626 33.474 -26.759 112.461 1.00 94.29 C +ATOM 5074 N MET B 627 29.381 -28.317 109.857 1.00 80.57 N +ATOM 5075 CA MET B 627 29.121 -28.519 108.425 1.00 80.14 C +ATOM 5076 C MET B 627 27.672 -28.052 108.164 1.00 82.16 C +ATOM 5077 O MET B 627 26.811 -28.223 109.037 1.00 81.27 O +ATOM 5078 CB MET B 627 29.296 -30.010 108.053 1.00 82.88 C +ATOM 5079 CG MET B 627 29.288 -30.302 106.535 1.00 87.15 C +ATOM 5080 SD MET B 627 27.656 -30.697 105.791 1.00 91.57 S +ATOM 5081 CE MET B 627 27.436 -32.367 106.346 1.00 88.06 C +ATOM 5082 N CYS B 628 27.402 -27.478 106.966 1.00 76.68 N +ATOM 5083 CA CYS B 628 26.084 -26.946 106.618 1.00 75.30 C +ATOM 5084 C CYS B 628 25.872 -26.806 105.099 1.00 73.94 C +ATOM 5085 O CYS B 628 26.575 -26.018 104.470 1.00 74.24 O +ATOM 5086 CB CYS B 628 25.892 -25.608 107.321 1.00 76.13 C +ATOM 5087 SG CYS B 628 24.172 -25.185 107.629 1.00 80.35 S +ATOM 5088 N ASP B 629 24.907 -27.549 104.514 1.00 66.01 N +ATOM 5089 CA ASP B 629 24.599 -27.465 103.080 1.00 63.58 C +ATOM 5090 C ASP B 629 23.125 -27.321 102.860 1.00 63.01 C +ATOM 5091 O ASP B 629 22.336 -28.076 103.428 1.00 61.54 O +ATOM 5092 CB ASP B 629 25.082 -28.695 102.295 1.00 64.97 C +ATOM 5093 CG ASP B 629 26.562 -28.919 102.364 1.00 81.94 C +ATOM 5094 OD1 ASP B 629 27.322 -27.938 102.173 1.00 82.85 O +ATOM 5095 OD2 ASP B 629 26.971 -30.076 102.596 1.00 93.43 O1- +ATOM 5096 N ALA B 630 22.758 -26.341 102.027 1.00 56.95 N +ATOM 5097 CA ALA B 630 21.393 -26.086 101.602 1.00 54.92 C +ATOM 5098 C ALA B 630 21.344 -26.338 100.101 1.00 56.37 C +ATOM 5099 O ALA B 630 22.316 -26.061 99.385 1.00 55.79 O +ATOM 5100 CB ALA B 630 20.998 -24.665 101.920 1.00 55.29 C +ATOM 5101 N TYR B 631 20.263 -26.947 99.640 1.00 50.52 N +ATOM 5102 CA TYR B 631 20.068 -27.272 98.224 1.00 49.37 C +ATOM 5103 C TYR B 631 18.602 -27.372 97.943 1.00 49.35 C +ATOM 5104 O TYR B 631 17.821 -27.641 98.845 1.00 47.30 O +ATOM 5105 CB TYR B 631 20.833 -28.539 97.770 1.00 50.96 C +ATOM 5106 CG TYR B 631 20.555 -29.789 98.576 1.00 53.05 C +ATOM 5107 CD1 TYR B 631 21.221 -30.030 99.779 1.00 54.62 C +ATOM 5108 CD2 TYR B 631 19.681 -30.768 98.104 1.00 54.38 C +ATOM 5109 CE1 TYR B 631 20.983 -31.185 100.520 1.00 55.14 C +ATOM 5110 CE2 TYR B 631 19.472 -31.957 98.815 1.00 55.61 C +ATOM 5111 CZ TYR B 631 20.126 -32.158 100.025 1.00 66.27 C +ATOM 5112 OH TYR B 631 19.895 -33.283 100.782 1.00 73.95 O +ATOM 5113 N VAL B 632 18.221 -27.064 96.715 1.00 46.52 N +ATOM 5114 CA VAL B 632 16.824 -27.060 96.292 1.00 45.83 C +ATOM 5115 C VAL B 632 16.515 -28.340 95.538 1.00 54.02 C +ATOM 5116 O VAL B 632 17.375 -28.875 94.821 1.00 54.80 O +ATOM 5117 CB VAL B 632 16.396 -25.770 95.540 1.00 46.25 C +ATOM 5118 CG1 VAL B 632 16.466 -24.558 96.464 1.00 44.66 C +ATOM 5119 CG2 VAL B 632 17.221 -25.548 94.280 1.00 45.59 C +ATOM 5120 N THR B 633 15.304 -28.843 95.718 1.00 51.72 N +ATOM 5121 CA THR B 633 14.894 -30.094 95.102 1.00 52.84 C +ATOM 5122 C THR B 633 13.364 -30.177 94.921 1.00 59.11 C +ATOM 5123 O THR B 633 12.639 -29.322 95.426 1.00 57.64 O +ATOM 5124 CB THR B 633 15.481 -31.254 95.978 1.00 62.98 C +ATOM 5125 CG2 THR B 633 14.599 -31.618 97.168 1.00 50.53 C +ATOM 5126 OG1 THR B 633 15.740 -32.382 95.155 1.00 73.09 O +ATOM 5127 N ASP B 634 12.894 -31.239 94.225 1.00 58.40 N +ATOM 5128 CA ASP B 634 11.492 -31.607 94.000 1.00 58.33 C +ATOM 5129 C ASP B 634 10.677 -30.491 93.357 1.00 59.29 C +ATOM 5130 O ASP B 634 9.655 -30.038 93.887 1.00 58.32 O +ATOM 5131 CB ASP B 634 10.829 -32.156 95.294 1.00 62.03 C +ATOM 5132 CG ASP B 634 11.588 -33.291 95.989 1.00 86.69 C +ATOM 5133 OD1 ASP B 634 12.107 -34.196 95.275 1.00 90.37 O +ATOM 5134 OD2 ASP B 634 11.637 -33.295 97.246 1.00 97.68 O1- +ATOM 5135 N PHE B 635 11.131 -30.081 92.172 1.00 55.90 N +ATOM 5136 CA PHE B 635 10.493 -29.057 91.346 1.00 55.85 C +ATOM 5137 C PHE B 635 9.321 -29.684 90.565 1.00 62.49 C +ATOM 5138 O PHE B 635 9.398 -30.885 90.268 1.00 63.02 O +ATOM 5139 CB PHE B 635 11.523 -28.471 90.354 1.00 57.08 C +ATOM 5140 CG PHE B 635 12.517 -27.548 91.016 1.00 58.39 C +ATOM 5141 CD1 PHE B 635 12.170 -26.237 91.326 1.00 60.97 C +ATOM 5142 CD2 PHE B 635 13.794 -27.996 91.349 1.00 59.45 C +ATOM 5143 CE1 PHE B 635 13.071 -25.392 91.969 1.00 62.18 C +ATOM 5144 CE2 PHE B 635 14.697 -27.151 91.992 1.00 62.35 C +ATOM 5145 CZ PHE B 635 14.334 -25.849 92.288 1.00 60.64 C +ATOM 5146 N PRO B 636 8.258 -28.914 90.177 1.00 58.65 N +ATOM 5147 CA PRO B 636 7.168 -29.518 89.377 1.00 57.93 C +ATOM 5148 C PRO B 636 7.693 -30.240 88.140 1.00 63.32 C +ATOM 5149 O PRO B 636 8.638 -29.772 87.490 1.00 61.71 O +ATOM 5150 CB PRO B 636 6.290 -28.315 89.005 1.00 59.25 C +ATOM 5151 CG PRO B 636 6.540 -27.323 90.106 1.00 64.01 C +ATOM 5152 CD PRO B 636 8.004 -27.476 90.427 1.00 59.56 C +ATOM 5153 N LEU B 637 7.117 -31.420 87.849 1.00 62.83 N +ATOM 5154 CA LEU B 637 7.483 -32.273 86.706 1.00 64.03 C +ATOM 5155 C LEU B 637 7.417 -31.480 85.386 1.00 67.75 C +ATOM 5156 O LEU B 637 8.243 -31.703 84.504 1.00 66.83 O +ATOM 5157 CB LEU B 637 6.520 -33.489 86.637 1.00 64.70 C +ATOM 5158 CG LEU B 637 7.048 -34.949 86.455 1.00 70.25 C +ATOM 5159 CD1 LEU B 637 5.963 -35.812 85.801 1.00 70.88 C +ATOM 5160 CD2 LEU B 637 8.337 -35.044 85.599 1.00 70.61 C +ATOM 5161 N ASP B 638 6.432 -30.550 85.278 1.00 64.95 N +ATOM 5162 CA ASP B 638 6.204 -29.665 84.131 1.00 65.18 C +ATOM 5163 C ASP B 638 7.429 -28.854 83.732 1.00 68.05 C +ATOM 5164 O ASP B 638 7.640 -28.647 82.543 1.00 68.19 O +ATOM 5165 CB ASP B 638 5.051 -28.698 84.422 1.00 68.13 C +ATOM 5166 CG ASP B 638 3.649 -29.285 84.423 1.00 81.17 C +ATOM 5167 OD1 ASP B 638 3.404 -30.262 83.652 1.00 79.04 O +ATOM 5168 OD2 ASP B 638 2.771 -28.720 85.133 1.00 88.37 O1- +ATOM 5169 N LEU B 639 8.224 -28.378 84.711 1.00 64.52 N +ATOM 5170 CA LEU B 639 9.428 -27.577 84.448 1.00 63.98 C +ATOM 5171 C LEU B 639 10.590 -28.382 83.874 1.00 69.98 C +ATOM 5172 O LEU B 639 11.509 -27.775 83.317 1.00 69.51 O +ATOM 5173 CB LEU B 639 9.870 -26.775 85.693 1.00 63.26 C +ATOM 5174 CG LEU B 639 8.974 -25.615 86.122 1.00 66.23 C +ATOM 5175 CD1 LEU B 639 9.450 -25.029 87.410 1.00 65.15 C +ATOM 5176 CD2 LEU B 639 8.906 -24.515 85.045 1.00 67.73 C +ATOM 5177 N ASP B 640 10.540 -29.741 83.992 1.00 68.91 N +ATOM 5178 CA ASP B 640 11.530 -30.715 83.494 1.00 69.81 C +ATOM 5179 C ASP B 640 12.977 -30.361 83.901 1.00 72.87 C +ATOM 5180 O ASP B 640 13.890 -30.279 83.076 1.00 71.79 O +ATOM 5181 CB ASP B 640 11.390 -30.941 81.971 1.00 73.09 C +ATOM 5182 CG ASP B 640 12.035 -32.229 81.458 1.00 91.68 C +ATOM 5183 OD1 ASP B 640 12.116 -33.219 82.247 1.00 93.09 O +ATOM 5184 OD2 ASP B 640 12.451 -32.255 80.268 1.00 96.81 O1- +ATOM 5185 N ILE B 641 13.158 -30.158 85.202 1.00 69.91 N +ATOM 5186 CA ILE B 641 14.424 -29.779 85.809 1.00 69.42 C +ATOM 5187 C ILE B 641 15.275 -31.013 86.020 1.00 73.12 C +ATOM 5188 O ILE B 641 14.865 -31.927 86.738 1.00 74.20 O +ATOM 5189 CB ILE B 641 14.179 -28.973 87.137 1.00 71.96 C +ATOM 5190 CG1 ILE B 641 13.380 -27.662 86.898 1.00 71.54 C +ATOM 5191 CG2 ILE B 641 15.471 -28.709 87.912 1.00 72.45 C +ATOM 5192 CD1 ILE B 641 13.817 -26.768 85.703 1.00 74.51 C +ATOM 5193 N ASP B 642 16.456 -31.045 85.401 1.00 67.31 N +ATOM 5194 CA ASP B 642 17.382 -32.142 85.616 1.00 66.13 C +ATOM 5195 C ASP B 642 18.212 -31.779 86.872 1.00 67.86 C +ATOM 5196 O ASP B 642 18.949 -30.787 86.847 1.00 67.32 O +ATOM 5197 CB ASP B 642 18.268 -32.378 84.373 1.00 68.16 C +ATOM 5198 CG ASP B 642 19.215 -33.579 84.419 1.00 81.31 C +ATOM 5199 OD1 ASP B 642 19.246 -34.286 85.459 1.00 80.80 O +ATOM 5200 OD2 ASP B 642 19.940 -33.797 83.425 1.00 90.20 O1- +ATOM 5201 N PRO B 643 18.079 -32.559 87.979 1.00 62.64 N +ATOM 5202 CA PRO B 643 18.839 -32.255 89.218 1.00 61.76 C +ATOM 5203 C PRO B 643 20.346 -32.086 89.052 1.00 64.77 C +ATOM 5204 O PRO B 643 20.983 -31.429 89.879 1.00 65.18 O +ATOM 5205 CB PRO B 643 18.535 -33.452 90.123 1.00 63.50 C +ATOM 5206 CG PRO B 643 17.240 -33.995 89.625 1.00 67.64 C +ATOM 5207 CD PRO B 643 17.227 -33.757 88.147 1.00 63.21 C +ATOM 5208 N LYS B 644 20.905 -32.684 87.986 1.00 61.49 N +ATOM 5209 CA LYS B 644 22.314 -32.629 87.588 1.00 61.50 C +ATOM 5210 C LYS B 644 22.734 -31.187 87.232 1.00 64.10 C +ATOM 5211 O LYS B 644 23.912 -30.843 87.366 1.00 64.37 O +ATOM 5212 CB LYS B 644 22.552 -33.526 86.355 1.00 64.80 C +ATOM 5213 CG LYS B 644 22.351 -35.025 86.581 1.00 85.55 C +ATOM 5214 CD LYS B 644 22.348 -35.755 85.237 1.00 97.02 C +ATOM 5215 CE LYS B 644 22.277 -37.254 85.358 1.00108.00 C +ATOM 5216 NZ LYS B 644 22.277 -37.902 84.017 1.00117.92 N1+ +ATOM 5217 N ASP B 645 21.772 -30.374 86.744 1.00 58.93 N +ATOM 5218 CA ASP B 645 21.940 -28.979 86.340 1.00 58.37 C +ATOM 5219 C ASP B 645 21.599 -27.980 87.457 1.00 59.93 C +ATOM 5220 O ASP B 645 21.832 -26.780 87.292 1.00 61.65 O +ATOM 5221 CB ASP B 645 21.077 -28.686 85.099 1.00 60.88 C +ATOM 5222 CG ASP B 645 21.378 -29.562 83.895 1.00 78.37 C +ATOM 5223 OD1 ASP B 645 22.579 -29.727 83.560 1.00 80.29 O +ATOM 5224 OD2 ASP B 645 20.416 -30.064 83.274 1.00 84.31 O1- +ATOM 5225 N ALA B 646 21.026 -28.462 88.564 1.00 52.01 N +ATOM 5226 CA ALA B 646 20.626 -27.640 89.703 1.00 50.83 C +ATOM 5227 C ALA B 646 21.743 -27.518 90.726 1.00 55.10 C +ATOM 5228 O ALA B 646 22.682 -28.312 90.705 1.00 55.42 O +ATOM 5229 CB ALA B 646 19.389 -28.240 90.361 1.00 50.93 C +ATOM 5230 N ASN B 647 21.630 -26.525 91.635 1.00 51.70 N +ATOM 5231 CA ASN B 647 22.551 -26.276 92.752 1.00 50.43 C +ATOM 5232 C ASN B 647 24.021 -26.165 92.318 1.00 53.30 C +ATOM 5233 O ASN B 647 24.890 -26.878 92.818 1.00 52.55 O +ATOM 5234 CB ASN B 647 22.361 -27.338 93.849 1.00 44.29 C +ATOM 5235 CG ASN B 647 20.954 -27.448 94.332 1.00 60.92 C +ATOM 5236 ND2 ASN B 647 20.305 -28.565 94.017 1.00 48.85 N +ATOM 5237 OD1 ASN B 647 20.432 -26.544 94.982 1.00 53.56 O +ATOM 5238 N LYS B 648 24.288 -25.281 91.377 1.00 50.37 N +ATOM 5239 CA LYS B 648 25.646 -25.086 90.867 1.00 50.18 C +ATOM 5240 C LYS B 648 26.337 -23.950 91.609 1.00 50.90 C +ATOM 5241 O LYS B 648 25.661 -23.075 92.151 1.00 46.99 O +ATOM 5242 CB LYS B 648 25.629 -24.827 89.342 1.00 52.54 C +ATOM 5243 CG LYS B 648 25.041 -25.971 88.514 1.00 65.26 C +ATOM 5244 CD LYS B 648 25.911 -27.232 88.503 1.00 73.33 C +ATOM 5245 CE LYS B 648 25.688 -28.054 87.264 1.00 87.57 C +ATOM 5246 NZ LYS B 648 26.322 -29.391 87.373 1.00 92.46 N1+ +ATOM 5247 N GLY B 649 27.670 -23.992 91.635 1.00 48.32 N +ATOM 5248 CA GLY B 649 28.493 -22.986 92.303 1.00 47.96 C +ATOM 5249 C GLY B 649 28.569 -21.673 91.549 1.00 52.25 C +ATOM 5250 O GLY B 649 28.894 -20.636 92.136 1.00 52.47 O +ATOM 5251 N THR B 650 28.287 -21.708 90.241 1.00 48.69 N +ATOM 5252 CA THR B 650 28.293 -20.522 89.373 1.00 49.47 C +ATOM 5253 C THR B 650 27.040 -20.538 88.497 1.00 54.25 C +ATOM 5254 O THR B 650 26.589 -21.626 88.109 1.00 53.38 O +ATOM 5255 CB THR B 650 29.563 -20.475 88.462 1.00 55.85 C +ATOM 5256 CG2 THR B 650 30.861 -20.392 89.245 1.00 54.18 C +ATOM 5257 OG1 THR B 650 29.582 -21.616 87.607 1.00 52.86 O +ATOM 5258 N PRO B 651 26.492 -19.354 88.130 1.00 51.97 N +ATOM 5259 CA PRO B 651 25.317 -19.332 87.236 1.00 51.75 C +ATOM 5260 C PRO B 651 25.611 -19.906 85.848 1.00 57.87 C +ATOM 5261 O PRO B 651 24.742 -20.557 85.278 1.00 57.13 O +ATOM 5262 CB PRO B 651 24.944 -17.849 87.165 1.00 52.75 C +ATOM 5263 CG PRO B 651 25.652 -17.218 88.309 1.00 57.25 C +ATOM 5264 CD PRO B 651 26.898 -17.987 88.505 1.00 52.69 C +ATOM 5265 N GLU B 652 26.846 -19.701 85.326 1.00 56.80 N +ATOM 5266 CA GLU B 652 27.305 -20.198 84.006 1.00 56.98 C +ATOM 5267 C GLU B 652 27.123 -21.696 83.861 1.00 60.73 C +ATOM 5268 O GLU B 652 26.818 -22.167 82.770 1.00 60.02 O +ATOM 5269 CB GLU B 652 28.774 -19.810 83.719 1.00 58.02 C +ATOM 5270 CG GLU B 652 29.022 -18.318 83.516 1.00 61.74 C +ATOM 5271 CD GLU B 652 29.174 -17.444 84.747 1.00 80.41 C +ATOM 5272 OE1 GLU B 652 29.172 -17.978 85.880 1.00 73.50 O +ATOM 5273 OE2 GLU B 652 29.326 -16.213 84.572 1.00 84.50 O1- +ATOM 5274 N GLU B 653 27.273 -22.441 84.971 1.00 58.27 N +ATOM 5275 CA GLU B 653 27.113 -23.895 85.005 1.00 58.91 C +ATOM 5276 C GLU B 653 25.656 -24.342 84.780 1.00 64.12 C +ATOM 5277 O GLU B 653 25.425 -25.477 84.352 1.00 64.28 O +ATOM 5278 CB GLU B 653 27.644 -24.466 86.322 1.00 60.13 C +ATOM 5279 CG GLU B 653 29.148 -24.644 86.389 1.00 65.72 C +ATOM 5280 CD GLU B 653 29.596 -25.038 87.779 1.00 78.67 C +ATOM 5281 OE1 GLU B 653 29.780 -24.135 88.627 1.00 81.12 O +ATOM 5282 OE2 GLU B 653 29.657 -26.257 88.051 1.00 74.74 O1- +ATOM 5283 N THR B 654 24.685 -23.456 85.087 1.00 59.93 N +ATOM 5284 CA THR B 654 23.247 -23.699 84.905 1.00 58.33 C +ATOM 5285 C THR B 654 22.777 -23.344 83.471 1.00 61.45 C +ATOM 5286 O THR B 654 21.634 -23.607 83.119 1.00 62.56 O +ATOM 5287 CB THR B 654 22.424 -22.943 85.974 1.00 61.78 C +ATOM 5288 CG2 THR B 654 23.004 -23.068 87.367 1.00 61.37 C +ATOM 5289 OG1 THR B 654 22.264 -21.560 85.620 1.00 57.31 O +ATOM 5290 N GLY B 655 23.648 -22.736 82.681 1.00 56.54 N +ATOM 5291 CA GLY B 655 23.323 -22.272 81.340 1.00 56.00 C +ATOM 5292 C GLY B 655 22.863 -20.824 81.370 1.00 61.22 C +ATOM 5293 O GLY B 655 22.285 -20.298 80.410 1.00 61.75 O +ATOM 5294 N SER B 656 23.102 -20.188 82.506 1.00 58.50 N +ATOM 5295 CA SER B 656 22.738 -18.818 82.762 1.00 59.72 C +ATOM 5296 C SER B 656 23.996 -17.984 82.656 1.00 65.93 C +ATOM 5297 O SER B 656 24.842 -18.053 83.541 1.00 65.27 O +ATOM 5298 CB SER B 656 22.103 -18.702 84.141 1.00 63.70 C +ATOM 5299 OG SER B 656 21.700 -17.359 84.340 1.00 78.60 O +ATOM 5300 N TYR B 657 24.153 -17.253 81.539 1.00 64.69 N +ATOM 5301 CA TYR B 657 25.356 -16.463 81.251 1.00 65.45 C +ATOM 5302 C TYR B 657 25.075 -14.967 81.070 1.00 68.99 C +ATOM 5303 O TYR B 657 26.003 -14.191 80.832 1.00 68.27 O +ATOM 5304 CB TYR B 657 26.037 -16.984 79.963 1.00 66.93 C +ATOM 5305 CG TYR B 657 26.121 -18.488 79.810 1.00 67.88 C +ATOM 5306 CD1 TYR B 657 27.171 -19.209 80.379 1.00 69.88 C +ATOM 5307 CD2 TYR B 657 25.215 -19.176 79.010 1.00 68.19 C +ATOM 5308 CE1 TYR B 657 27.302 -20.580 80.174 1.00 70.05 C +ATOM 5309 CE2 TYR B 657 25.328 -20.551 78.807 1.00 69.24 C +ATOM 5310 CZ TYR B 657 26.367 -21.251 79.402 1.00 78.27 C +ATOM 5311 OH TYR B 657 26.467 -22.610 79.224 1.00 81.82 O +ATOM 5312 N LEU B 658 23.807 -14.567 81.120 1.00 65.15 N +ATOM 5313 CA LEU B 658 23.459 -13.174 80.875 1.00 64.57 C +ATOM 5314 C LEU B 658 23.223 -12.380 82.144 1.00 69.87 C +ATOM 5315 O LEU B 658 23.713 -11.253 82.235 1.00 68.82 O +ATOM 5316 CB LEU B 658 22.268 -13.072 79.914 1.00 64.07 C +ATOM 5317 CG LEU B 658 22.365 -13.921 78.656 1.00 67.17 C +ATOM 5318 CD1 LEU B 658 21.035 -14.249 78.170 1.00 66.98 C +ATOM 5319 CD2 LEU B 658 23.179 -13.238 77.565 1.00 68.10 C +ATOM 5320 N VAL B 659 22.486 -12.955 83.127 1.00 67.94 N +ATOM 5321 CA VAL B 659 22.229 -12.261 84.396 1.00 67.78 C +ATOM 5322 C VAL B 659 23.376 -12.439 85.371 1.00 71.33 C +ATOM 5323 O VAL B 659 23.464 -11.678 86.338 1.00 69.61 O +ATOM 5324 CB VAL B 659 20.866 -12.557 85.071 1.00 71.31 C +ATOM 5325 CG1 VAL B 659 19.770 -11.712 84.456 1.00 71.80 C +ATOM 5326 CG2 VAL B 659 20.517 -14.040 85.052 1.00 70.77 C +ATOM 5327 N SER B 660 24.257 -13.429 85.103 1.00 69.10 N +ATOM 5328 CA SER B 660 25.440 -13.837 85.892 1.00 69.44 C +ATOM 5329 C SER B 660 26.178 -12.734 86.636 1.00 72.59 C +ATOM 5330 O SER B 660 26.675 -12.977 87.729 1.00 74.35 O +ATOM 5331 CB SER B 660 26.422 -14.580 85.004 1.00 72.78 C +ATOM 5332 OG SER B 660 25.713 -15.620 84.358 1.00 81.68 O +ATOM 5333 N LYS B 661 26.254 -11.546 86.038 1.00 67.76 N +ATOM 5334 CA LYS B 661 26.902 -10.324 86.541 1.00 66.47 C +ATOM 5335 C LYS B 661 26.125 -9.667 87.687 1.00 66.46 C +ATOM 5336 O LYS B 661 26.721 -9.200 88.664 1.00 65.88 O +ATOM 5337 CB LYS B 661 27.069 -9.317 85.374 1.00 70.05 C +ATOM 5338 CG LYS B 661 25.838 -9.194 84.453 1.00 83.98 C +ATOM 5339 CD LYS B 661 25.966 -8.068 83.434 1.00 97.48 C +ATOM 5340 CE LYS B 661 24.967 -8.181 82.293 1.00111.64 C +ATOM 5341 NZ LYS B 661 23.542 -8.101 82.746 1.00118.04 N1+ +ATOM 5342 N ASP B 662 24.793 -9.624 87.551 1.00 61.59 N +ATOM 5343 CA ASP B 662 23.833 -9.016 88.473 1.00 60.71 C +ATOM 5344 C ASP B 662 23.430 -9.915 89.646 1.00 61.67 C +ATOM 5345 O ASP B 662 22.692 -9.470 90.536 1.00 63.31 O +ATOM 5346 CB ASP B 662 22.597 -8.544 87.682 1.00 63.04 C +ATOM 5347 CG ASP B 662 22.924 -7.515 86.600 1.00 79.65 C +ATOM 5348 OD1 ASP B 662 23.606 -6.494 86.923 1.00 81.34 O +ATOM 5349 OD2 ASP B 662 22.521 -7.735 85.430 1.00 83.94 O1- +ATOM 5350 N LEU B 663 23.943 -11.159 89.676 1.00 53.42 N +ATOM 5351 CA LEU B 663 23.605 -12.121 90.709 1.00 51.56 C +ATOM 5352 C LEU B 663 24.525 -12.050 91.921 1.00 54.04 C +ATOM 5353 O LEU B 663 25.730 -11.878 91.736 1.00 54.30 O +ATOM 5354 CB LEU B 663 23.604 -13.542 90.126 1.00 51.37 C +ATOM 5355 CG LEU B 663 22.442 -13.903 89.203 1.00 56.10 C +ATOM 5356 CD1 LEU B 663 22.700 -15.191 88.518 1.00 55.32 C +ATOM 5357 CD2 LEU B 663 21.158 -14.038 89.980 1.00 60.13 C +ATOM 5358 N PRO B 664 24.010 -12.216 93.171 1.00 49.63 N +ATOM 5359 CA PRO B 664 24.917 -12.253 94.342 1.00 48.65 C +ATOM 5360 C PRO B 664 25.837 -13.461 94.211 1.00 53.10 C +ATOM 5361 O PRO B 664 25.422 -14.483 93.672 1.00 53.15 O +ATOM 5362 CB PRO B 664 23.978 -12.425 95.541 1.00 49.89 C +ATOM 5363 CG PRO B 664 22.624 -12.062 95.031 1.00 55.14 C +ATOM 5364 CD PRO B 664 22.612 -12.453 93.580 1.00 50.98 C +ATOM 5365 N LYS B 665 27.092 -13.326 94.650 1.00 49.04 N +ATOM 5366 CA LYS B 665 28.099 -14.388 94.563 1.00 46.73 C +ATOM 5367 C LYS B 665 28.034 -15.307 95.778 1.00 49.85 C +ATOM 5368 O LYS B 665 27.358 -14.982 96.757 1.00 50.23 O +ATOM 5369 CB LYS B 665 29.503 -13.785 94.375 1.00 46.80 C +ATOM 5370 CG LYS B 665 29.583 -12.835 93.190 1.00 59.57 C +ATOM 5371 CD LYS B 665 31.005 -12.546 92.739 1.00 71.05 C +ATOM 5372 CE LYS B 665 31.032 -11.563 91.590 1.00 82.48 C +ATOM 5373 NZ LYS B 665 30.087 -11.901 90.483 1.00 89.55 N1+ +ATOM 5374 N HIS B 666 28.737 -16.464 95.711 1.00 45.97 N +ATOM 5375 CA HIS B 666 28.834 -17.459 96.795 1.00 44.91 C +ATOM 5376 C HIS B 666 27.482 -18.030 97.198 1.00 46.87 C +ATOM 5377 O HIS B 666 27.204 -18.194 98.378 1.00 48.14 O +ATOM 5378 CB HIS B 666 29.622 -16.911 98.026 1.00 45.42 C +ATOM 5379 CG HIS B 666 30.830 -16.132 97.633 1.00 48.50 C +ATOM 5380 CD2 HIS B 666 31.052 -14.803 97.708 1.00 49.84 C +ATOM 5381 ND1 HIS B 666 31.899 -16.732 96.988 1.00 50.26 N +ATOM 5382 CE1 HIS B 666 32.731 -15.753 96.693 1.00 49.50 C +ATOM 5383 NE2 HIS B 666 32.270 -14.578 97.118 1.00 49.78 N +ATOM 5384 N CYS B 667 26.654 -18.340 96.209 1.00 42.57 N +ATOM 5385 CA CYS B 667 25.334 -18.942 96.387 1.00 41.87 C +ATOM 5386 C CYS B 667 25.327 -20.277 95.606 1.00 47.20 C +ATOM 5387 O CYS B 667 26.290 -20.598 94.900 1.00 46.90 O +ATOM 5388 CB CYS B 667 24.253 -18.004 95.847 1.00 41.08 C +ATOM 5389 SG CYS B 667 23.987 -16.496 96.810 1.00 43.94 S +ATOM 5390 N LEU B 668 24.220 -21.022 95.691 1.00 43.91 N +ATOM 5391 CA LEU B 668 23.996 -22.183 94.825 1.00 43.50 C +ATOM 5392 C LEU B 668 22.870 -21.766 93.867 1.00 44.69 C +ATOM 5393 O LEU B 668 21.864 -21.220 94.310 1.00 43.36 O +ATOM 5394 CB LEU B 668 23.679 -23.475 95.577 1.00 43.70 C +ATOM 5395 CG LEU B 668 24.794 -24.037 96.497 1.00 47.60 C +ATOM 5396 CD1 LEU B 668 24.387 -25.357 97.045 1.00 46.30 C +ATOM 5397 CD2 LEU B 668 26.109 -24.233 95.754 1.00 48.07 C +ATOM 5398 N TYR B 669 23.085 -21.935 92.560 1.00 40.37 N +ATOM 5399 CA TYR B 669 22.185 -21.463 91.513 1.00 40.10 C +ATOM 5400 C TYR B 669 21.470 -22.565 90.768 1.00 46.64 C +ATOM 5401 O TYR B 669 22.075 -23.580 90.410 1.00 46.62 O +ATOM 5402 CB TYR B 669 22.953 -20.589 90.490 1.00 40.68 C +ATOM 5403 CG TYR B 669 23.866 -19.583 91.148 1.00 40.28 C +ATOM 5404 CD1 TYR B 669 23.385 -18.343 91.562 1.00 41.66 C +ATOM 5405 CD2 TYR B 669 25.194 -19.900 91.433 1.00 39.44 C +ATOM 5406 CE1 TYR B 669 24.204 -17.437 92.223 1.00 41.07 C +ATOM 5407 CE2 TYR B 669 26.019 -19.003 92.101 1.00 40.10 C +ATOM 5408 CZ TYR B 669 25.515 -17.777 92.500 1.00 45.79 C +ATOM 5409 OH TYR B 669 26.325 -16.883 93.129 1.00 47.05 O +ATOM 5410 N THR B 670 20.181 -22.308 90.473 1.00 43.39 N +ATOM 5411 CA THR B 670 19.272 -23.185 89.736 1.00 42.56 C +ATOM 5412 C THR B 670 18.511 -22.337 88.717 1.00 45.05 C +ATOM 5413 O THR B 670 17.886 -21.348 89.070 1.00 42.50 O +ATOM 5414 CB THR B 670 18.379 -23.993 90.703 1.00 47.13 C +ATOM 5415 CG2 THR B 670 17.400 -24.910 89.975 1.00 48.03 C +ATOM 5416 OG1 THR B 670 19.210 -24.759 91.587 1.00 41.46 O +ATOM 5417 N ARG B 671 18.566 -22.747 87.444 1.00 44.18 N +ATOM 5418 CA ARG B 671 17.897 -22.081 86.333 1.00 43.78 C +ATOM 5419 C ARG B 671 16.570 -22.736 86.021 1.00 50.34 C +ATOM 5420 O ARG B 671 16.537 -23.893 85.637 1.00 52.70 O +ATOM 5421 CB ARG B 671 18.807 -22.091 85.114 1.00 41.12 C +ATOM 5422 CG ARG B 671 18.247 -21.406 83.889 1.00 43.29 C +ATOM 5423 CD ARG B 671 19.325 -21.421 82.835 1.00 56.04 C +ATOM 5424 NE ARG B 671 18.866 -20.956 81.517 1.00 54.37 N +ATOM 5425 CZ ARG B 671 18.874 -19.680 81.169 1.00 66.63 C +ATOM 5426 NH1 ARG B 671 19.277 -18.758 82.030 1.00 56.37 N1+ +ATOM 5427 NH2 ARG B 671 18.454 -19.305 79.959 1.00 48.87 N +ATOM 5428 N LEU B 672 15.473 -21.994 86.159 1.00 47.72 N +ATOM 5429 CA LEU B 672 14.136 -22.484 85.835 1.00 47.11 C +ATOM 5430 C LEU B 672 13.665 -21.818 84.552 1.00 50.86 C +ATOM 5431 O LEU B 672 13.060 -20.728 84.561 1.00 50.46 O +ATOM 5432 CB LEU B 672 13.099 -22.248 86.970 1.00 47.03 C +ATOM 5433 CG LEU B 672 13.394 -22.717 88.400 1.00 51.70 C +ATOM 5434 CD1 LEU B 672 12.160 -22.629 89.208 1.00 50.74 C +ATOM 5435 CD2 LEU B 672 13.899 -24.166 88.448 1.00 55.55 C +ATOM 5436 N SER B 673 13.981 -22.460 83.441 1.00 47.63 N +ATOM 5437 CA SER B 673 13.533 -22.026 82.117 1.00 47.30 C +ATOM 5438 C SER B 673 12.167 -22.681 81.829 1.00 50.11 C +ATOM 5439 O SER B 673 11.665 -23.429 82.670 1.00 48.88 O +ATOM 5440 CB SER B 673 14.573 -22.352 81.050 1.00 50.35 C +ATOM 5441 OG SER B 673 14.801 -23.749 80.991 1.00 59.90 O +ATOM 5442 N SER B 674 11.528 -22.340 80.697 1.00 49.19 N +ATOM 5443 CA SER B 674 10.212 -22.871 80.310 1.00 49.76 C +ATOM 5444 C SER B 674 9.108 -22.619 81.361 1.00 51.81 C +ATOM 5445 O SER B 674 8.231 -23.464 81.556 1.00 51.25 O +ATOM 5446 CB SER B 674 10.312 -24.352 79.931 1.00 55.00 C +ATOM 5447 OG SER B 674 11.110 -24.489 78.762 1.00 67.15 O +ATOM 5448 N LEU B 675 9.124 -21.430 82.001 1.00 48.13 N +ATOM 5449 CA LEU B 675 8.120 -21.082 83.023 1.00 46.96 C +ATOM 5450 C LEU B 675 6.667 -21.157 82.527 1.00 51.68 C +ATOM 5451 O LEU B 675 5.788 -21.458 83.321 1.00 51.12 O +ATOM 5452 CB LEU B 675 8.394 -19.723 83.675 1.00 45.80 C +ATOM 5453 CG LEU B 675 9.586 -19.662 84.632 1.00 47.70 C +ATOM 5454 CD1 LEU B 675 9.724 -18.279 85.193 1.00 45.62 C +ATOM 5455 CD2 LEU B 675 9.441 -20.685 85.786 1.00 45.88 C +ATOM 5456 N GLN B 676 6.421 -20.925 81.223 1.00 48.96 N +ATOM 5457 CA GLN B 676 5.074 -20.998 80.624 1.00 48.78 C +ATOM 5458 C GLN B 676 4.473 -22.446 80.665 1.00 53.97 C +ATOM 5459 O GLN B 676 3.290 -22.620 80.438 1.00 53.74 O +ATOM 5460 CB GLN B 676 5.097 -20.444 79.196 1.00 49.04 C +ATOM 5461 CG GLN B 676 5.713 -21.381 78.142 1.00 43.84 C +ATOM 5462 CD GLN B 676 7.219 -21.424 78.076 1.00 51.76 C +ATOM 5463 NE2 GLN B 676 7.756 -22.098 77.092 1.00 40.13 N +ATOM 5464 OE1 GLN B 676 7.924 -20.854 78.891 1.00 51.79 O +ATOM 5465 N LYS B 677 5.295 -23.457 80.964 1.00 50.66 N +ATOM 5466 CA LYS B 677 4.888 -24.853 81.073 1.00 50.12 C +ATOM 5467 C LYS B 677 4.320 -25.193 82.457 1.00 57.85 C +ATOM 5468 O LYS B 677 3.733 -26.257 82.636 1.00 58.29 O +ATOM 5469 CB LYS B 677 6.038 -25.790 80.662 1.00 50.08 C +ATOM 5470 CG LYS B 677 6.191 -25.793 79.152 1.00 52.29 C +ATOM 5471 CD LYS B 677 7.423 -26.482 78.648 1.00 52.63 C +ATOM 5472 CE LYS B 677 7.838 -25.940 77.288 1.00 65.78 C +ATOM 5473 NZ LYS B 677 6.737 -25.916 76.289 1.00 64.51 N1+ +ATOM 5474 N LEU B 678 4.436 -24.262 83.409 1.00 56.16 N +ATOM 5475 CA LEU B 678 3.932 -24.397 84.765 1.00 56.40 C +ATOM 5476 C LEU B 678 2.403 -24.227 84.767 1.00 64.28 C +ATOM 5477 O LEU B 678 1.897 -23.142 84.469 1.00 65.57 O +ATOM 5478 CB LEU B 678 4.627 -23.353 85.659 1.00 56.14 C +ATOM 5479 CG LEU B 678 4.543 -23.519 87.173 1.00 60.13 C +ATOM 5480 CD1 LEU B 678 5.494 -24.600 87.662 1.00 59.41 C +ATOM 5481 CD2 LEU B 678 4.843 -22.210 87.857 1.00 62.18 C +ATOM 5482 N LYS B 679 1.672 -25.313 85.068 1.00 62.53 N +ATOM 5483 CA LYS B 679 0.206 -25.313 85.116 1.00 62.58 C +ATOM 5484 C LYS B 679 -0.317 -24.964 86.520 1.00 67.69 C +ATOM 5485 O LYS B 679 -1.335 -24.286 86.652 1.00 67.96 O +ATOM 5486 CB LYS B 679 -0.353 -26.671 84.635 1.00 64.23 C +ATOM 5487 CG LYS B 679 -0.388 -26.818 83.099 1.00 64.42 C +ATOM 5488 CD LYS B 679 0.670 -27.807 82.592 1.00 70.92 C +ATOM 5489 CE LYS B 679 1.007 -27.612 81.127 1.00 79.29 C +ATOM 5490 NZ LYS B 679 2.444 -27.920 80.825 1.00 75.38 N1+ +ATOM 5491 N GLU B 680 0.407 -25.415 87.553 1.00 64.23 N +ATOM 5492 CA GLU B 680 0.131 -25.266 88.987 1.00 63.79 C +ATOM 5493 C GLU B 680 1.031 -24.171 89.641 1.00 66.97 C +ATOM 5494 O GLU B 680 1.709 -23.416 88.940 1.00 67.97 O +ATOM 5495 CB GLU B 680 0.377 -26.636 89.666 1.00 65.32 C +ATOM 5496 CG GLU B 680 1.846 -27.078 89.631 1.00 81.27 C +ATOM 5497 CD GLU B 680 2.134 -28.524 89.279 1.00115.32 C +ATOM 5498 OE1 GLU B 680 2.276 -29.343 90.215 1.00116.16 O +ATOM 5499 OE2 GLU B 680 2.297 -28.821 88.072 1.00115.31 O1- +ATOM 5500 N HIS B 681 1.047 -24.114 90.984 1.00 60.88 N +ATOM 5501 CA HIS B 681 1.902 -23.222 91.738 1.00 59.94 C +ATOM 5502 C HIS B 681 3.331 -23.768 91.749 1.00 60.45 C +ATOM 5503 O HIS B 681 3.531 -24.987 91.707 1.00 59.26 O +ATOM 5504 CB HIS B 681 1.390 -23.080 93.172 1.00 61.43 C +ATOM 5505 CG HIS B 681 0.322 -22.041 93.331 1.00 65.99 C +ATOM 5506 CD2 HIS B 681 0.008 -20.985 92.541 1.00 68.35 C +ATOM 5507 ND1 HIS B 681 -0.533 -22.051 94.421 1.00 68.38 N +ATOM 5508 CE1 HIS B 681 -1.332 -21.008 94.259 1.00 68.07 C +ATOM 5509 NE2 HIS B 681 -1.042 -20.335 93.145 1.00 68.42 N +ATOM 5510 N LEU B 682 4.327 -22.871 91.785 1.00 55.23 N +ATOM 5511 CA LEU B 682 5.718 -23.276 91.833 1.00 54.39 C +ATOM 5512 C LEU B 682 6.057 -23.637 93.267 1.00 56.23 C +ATOM 5513 O LEU B 682 6.303 -22.770 94.113 1.00 56.44 O +ATOM 5514 CB LEU B 682 6.676 -22.244 91.217 1.00 54.83 C +ATOM 5515 CG LEU B 682 8.205 -22.516 91.289 1.00 60.30 C +ATOM 5516 CD1 LEU B 682 8.582 -23.898 90.770 1.00 59.69 C +ATOM 5517 CD2 LEU B 682 8.962 -21.475 90.515 1.00 62.88 C +ATOM 5518 N VAL B 683 5.997 -24.948 93.527 1.00 50.74 N +ATOM 5519 CA VAL B 683 6.261 -25.592 94.795 1.00 49.37 C +ATOM 5520 C VAL B 683 7.553 -26.400 94.650 1.00 53.32 C +ATOM 5521 O VAL B 683 7.744 -27.104 93.647 1.00 53.93 O +ATOM 5522 CB VAL B 683 5.048 -26.466 95.240 1.00 53.20 C +ATOM 5523 CG1 VAL B 683 5.363 -27.258 96.513 1.00 52.66 C +ATOM 5524 CG2 VAL B 683 3.801 -25.606 95.455 1.00 52.77 C +ATOM 5525 N PHE B 684 8.458 -26.258 95.632 1.00 47.79 N +ATOM 5526 CA PHE B 684 9.729 -26.987 95.656 1.00 46.98 C +ATOM 5527 C PHE B 684 10.217 -27.079 97.083 1.00 48.73 C +ATOM 5528 O PHE B 684 9.624 -26.474 97.988 1.00 47.00 O +ATOM 5529 CB PHE B 684 10.793 -26.407 94.697 1.00 48.64 C +ATOM 5530 CG PHE B 684 11.130 -24.951 94.935 1.00 49.96 C +ATOM 5531 CD1 PHE B 684 12.194 -24.587 95.767 1.00 51.86 C +ATOM 5532 CD2 PHE B 684 10.387 -23.944 94.330 1.00 50.71 C +ATOM 5533 CE1 PHE B 684 12.496 -23.233 95.995 1.00 52.45 C +ATOM 5534 CE2 PHE B 684 10.677 -22.604 94.574 1.00 53.75 C +ATOM 5535 CZ PHE B 684 11.743 -22.254 95.391 1.00 51.65 C +ATOM 5536 N THR B 685 11.283 -27.863 97.287 1.00 44.38 N +ATOM 5537 CA THR B 685 11.845 -28.133 98.608 1.00 44.26 C +ATOM 5538 C THR B 685 13.231 -27.534 98.781 1.00 46.18 C +ATOM 5539 O THR B 685 14.079 -27.638 97.895 1.00 44.08 O +ATOM 5540 CB THR B 685 11.805 -29.682 98.875 1.00 48.47 C +ATOM 5541 CG2 THR B 685 12.233 -30.059 100.267 1.00 44.16 C +ATOM 5542 OG1 THR B 685 10.479 -30.156 98.665 1.00 52.59 O +ATOM 5543 N VAL B 686 13.456 -26.954 99.948 1.00 45.48 N +ATOM 5544 CA VAL B 686 14.751 -26.437 100.371 1.00 47.03 C +ATOM 5545 C VAL B 686 15.232 -27.445 101.418 1.00 53.83 C +ATOM 5546 O VAL B 686 14.627 -27.553 102.491 1.00 54.28 O +ATOM 5547 CB VAL B 686 14.691 -24.979 100.927 1.00 50.47 C +ATOM 5548 CG1 VAL B 686 16.062 -24.518 101.420 1.00 48.94 C +ATOM 5549 CG2 VAL B 686 14.150 -24.021 99.867 1.00 50.40 C +ATOM 5550 N CYS B 687 16.272 -28.220 101.060 1.00 50.60 N +ATOM 5551 CA CYS B 687 16.887 -29.245 101.895 1.00 51.11 C +ATOM 5552 C CYS B 687 18.087 -28.730 102.652 1.00 55.55 C +ATOM 5553 O CYS B 687 18.886 -27.959 102.110 1.00 53.85 O +ATOM 5554 CB CYS B 687 17.262 -30.460 101.060 1.00 51.66 C +ATOM 5555 SG CYS B 687 15.849 -31.343 100.367 1.00 55.74 S +ATOM 5556 N LEU B 688 18.246 -29.228 103.890 1.00 52.48 N +ATOM 5557 CA LEU B 688 19.355 -28.879 104.767 1.00 51.03 C +ATOM 5558 C LEU B 688 20.043 -30.104 105.342 1.00 54.61 C +ATOM 5559 O LEU B 688 19.402 -30.910 106.007 1.00 54.84 O +ATOM 5560 CB LEU B 688 18.880 -27.925 105.880 1.00 50.20 C +ATOM 5561 CG LEU B 688 19.972 -27.253 106.748 1.00 53.33 C +ATOM 5562 CD1 LEU B 688 20.828 -26.276 105.933 1.00 52.76 C +ATOM 5563 CD2 LEU B 688 19.345 -26.532 107.922 1.00 52.71 C +ATOM 5564 N SER B 689 21.349 -30.227 105.071 1.00 51.93 N +ATOM 5565 CA SER B 689 22.272 -31.250 105.580 1.00 52.04 C +ATOM 5566 C SER B 689 23.240 -30.530 106.530 1.00 57.94 C +ATOM 5567 O SER B 689 23.972 -29.626 106.110 1.00 56.64 O +ATOM 5568 CB SER B 689 23.054 -31.903 104.447 1.00 55.08 C +ATOM 5569 OG SER B 689 22.229 -32.778 103.695 1.00 72.43 O +ATOM 5570 N TYR B 690 23.199 -30.882 107.821 1.00 55.94 N +ATOM 5571 CA TYR B 690 24.062 -30.231 108.807 1.00 55.72 C +ATOM 5572 C TYR B 690 24.720 -31.208 109.753 1.00 63.60 C +ATOM 5573 O TYR B 690 24.399 -32.396 109.749 1.00 62.91 O +ATOM 5574 CB TYR B 690 23.336 -29.103 109.570 1.00 54.84 C +ATOM 5575 CG TYR B 690 22.029 -29.474 110.234 1.00 54.45 C +ATOM 5576 CD1 TYR B 690 20.879 -29.714 109.477 1.00 56.11 C +ATOM 5577 CD2 TYR B 690 21.908 -29.477 111.618 1.00 54.02 C +ATOM 5578 CE1 TYR B 690 19.659 -30.013 110.089 1.00 56.75 C +ATOM 5579 CE2 TYR B 690 20.693 -29.756 112.239 1.00 54.45 C +ATOM 5580 CZ TYR B 690 19.566 -30.007 111.471 1.00 62.04 C +ATOM 5581 OH TYR B 690 18.366 -30.272 112.082 1.00 64.00 O +ATOM 5582 N GLN B 691 25.624 -30.692 110.588 1.00 63.34 N +ATOM 5583 CA GLN B 691 26.386 -31.486 111.542 1.00 64.08 C +ATOM 5584 C GLN B 691 26.798 -30.614 112.707 1.00 70.31 C +ATOM 5585 O GLN B 691 27.258 -29.495 112.502 1.00 70.52 O +ATOM 5586 CB GLN B 691 27.625 -32.063 110.832 1.00 65.27 C +ATOM 5587 CG GLN B 691 28.363 -33.139 111.589 1.00 88.12 C +ATOM 5588 CD GLN B 691 29.753 -33.292 111.033 1.00110.88 C +ATOM 5589 NE2 GLN B 691 30.747 -33.246 111.917 1.00103.48 N +ATOM 5590 OE1 GLN B 691 29.951 -33.436 109.817 1.00103.99 O +ATOM 5591 N TYR B 692 26.652 -31.135 113.926 1.00 69.42 N +ATOM 5592 CA TYR B 692 27.045 -30.474 115.174 1.00 70.19 C +ATOM 5593 C TYR B 692 28.542 -30.740 115.449 1.00 80.81 C +ATOM 5594 O TYR B 692 29.066 -31.784 115.033 1.00 80.47 O +ATOM 5595 CB TYR B 692 26.174 -30.984 116.326 1.00 69.72 C +ATOM 5596 CG TYR B 692 24.729 -30.565 116.195 1.00 68.50 C +ATOM 5597 CD1 TYR B 692 23.851 -31.262 115.365 1.00 69.32 C +ATOM 5598 CD2 TYR B 692 24.240 -29.459 116.882 1.00 68.48 C +ATOM 5599 CE1 TYR B 692 22.527 -30.854 115.209 1.00 68.53 C +ATOM 5600 CE2 TYR B 692 22.909 -29.062 116.759 1.00 69.27 C +ATOM 5601 CZ TYR B 692 22.056 -29.759 115.916 1.00 73.76 C +ATOM 5602 OH TYR B 692 20.753 -29.350 115.773 1.00 74.05 O +ATOM 5603 N SER B 693 29.234 -29.790 116.119 1.00 81.83 N +ATOM 5604 CA SER B 693 30.670 -29.903 116.423 1.00 83.31 C +ATOM 5605 C SER B 693 30.993 -31.143 117.260 1.00 89.07 C +ATOM 5606 O SER B 693 30.312 -31.417 118.255 1.00 87.02 O +ATOM 5607 CB SER B 693 31.207 -28.632 117.078 1.00 87.36 C +ATOM 5608 OG SER B 693 32.623 -28.583 116.972 1.00 95.29 O +ATOM 5609 N GLY B 694 31.986 -31.902 116.798 1.00 88.58 N +ATOM 5610 CA GLY B 694 32.415 -33.141 117.436 1.00 89.87 C +ATOM 5611 C GLY B 694 31.765 -34.358 116.819 1.00 96.72 C +ATOM 5612 O GLY B 694 32.464 -35.237 116.302 1.00 96.72 O +ATOM 5613 N LEU B 695 30.411 -34.389 116.853 1.00 94.91 N +ATOM 5614 CA LEU B 695 29.540 -35.443 116.315 1.00 95.44 C +ATOM 5615 C LEU B 695 29.830 -35.855 114.875 1.00100.84 C +ATOM 5616 O LEU B 695 30.235 -35.025 114.050 1.00101.38 O +ATOM 5617 CB LEU B 695 28.057 -35.049 116.457 1.00 95.59 C +ATOM 5618 CG LEU B 695 27.404 -35.078 117.872 1.00100.50 C +ATOM 5619 CD1 LEU B 695 27.914 -36.227 118.752 1.00100.70 C +ATOM 5620 CD2 LEU B 695 27.526 -33.733 118.607 1.00102.64 C +ATOM 5621 N GLU B 696 29.628 -37.152 114.588 1.00 97.41 N +ATOM 5622 CA GLU B 696 29.883 -37.775 113.282 1.00 97.18 C +ATOM 5623 C GLU B 696 28.665 -37.714 112.386 1.00 98.36 C +ATOM 5624 O GLU B 696 28.809 -37.553 111.165 1.00 98.61 O +ATOM 5625 CB GLU B 696 30.279 -39.258 113.450 1.00 98.92 C +ATOM 5626 CG GLU B 696 31.494 -39.509 114.325 1.00111.63 C +ATOM 5627 CD GLU B 696 32.130 -40.852 114.050 1.00129.52 C +ATOM 5628 OE1 GLU B 696 31.973 -41.773 114.885 1.00115.56 O +ATOM 5629 OE2 GLU B 696 32.770 -40.992 112.981 1.00121.04 O1- +ATOM 5630 N ASP B 697 27.473 -37.896 112.991 1.00 91.69 N +ATOM 5631 CA ASP B 697 26.192 -37.938 112.297 1.00 90.14 C +ATOM 5632 C ASP B 697 25.793 -36.641 111.599 1.00 87.94 C +ATOM 5633 O ASP B 697 26.004 -35.543 112.123 1.00 87.01 O +ATOM 5634 CB ASP B 697 25.069 -38.403 113.239 1.00 93.03 C +ATOM 5635 CG ASP B 697 25.132 -39.890 113.564 1.00110.30 C +ATOM 5636 OD1 ASP B 697 26.059 -40.296 114.302 1.00111.55 O +ATOM 5637 OD2 ASP B 697 24.295 -40.655 113.025 1.00117.12 O1- +ATOM 5638 N THR B 698 25.218 -36.796 110.397 1.00 79.74 N +ATOM 5639 CA THR B 698 24.700 -35.703 109.585 1.00 77.09 C +ATOM 5640 C THR B 698 23.185 -35.660 109.784 1.00 73.56 C +ATOM 5641 O THR B 698 22.490 -36.651 109.532 1.00 72.45 O +ATOM 5642 CB THR B 698 25.124 -35.826 108.106 1.00 89.89 C +ATOM 5643 CG2 THR B 698 26.618 -35.612 107.902 1.00 89.03 C +ATOM 5644 OG1 THR B 698 24.744 -37.111 107.608 1.00 93.46 O +ATOM 5645 N VAL B 699 22.690 -34.528 110.308 1.00 64.65 N +ATOM 5646 CA VAL B 699 21.268 -34.292 110.546 1.00 61.40 C +ATOM 5647 C VAL B 699 20.667 -33.701 109.259 1.00 63.44 C +ATOM 5648 O VAL B 699 21.334 -32.940 108.546 1.00 61.93 O +ATOM 5649 CB VAL B 699 21.016 -33.400 111.792 1.00 63.52 C +ATOM 5650 CG1 VAL B 699 19.567 -33.498 112.266 1.00 62.63 C +ATOM 5651 CG2 VAL B 699 21.977 -33.750 112.932 1.00 62.92 C +ATOM 5652 N GLU B 700 19.429 -34.105 108.935 1.00 58.94 N +ATOM 5653 CA GLU B 700 18.734 -33.640 107.735 1.00 57.19 C +ATOM 5654 C GLU B 700 17.400 -32.991 108.067 1.00 56.98 C +ATOM 5655 O GLU B 700 16.678 -33.475 108.934 1.00 56.77 O +ATOM 5656 CB GLU B 700 18.556 -34.781 106.710 1.00 58.62 C +ATOM 5657 CG GLU B 700 19.872 -35.291 106.147 1.00 68.83 C +ATOM 5658 CD GLU B 700 19.877 -35.747 104.703 1.00 99.25 C +ATOM 5659 OE1 GLU B 700 20.580 -36.737 104.407 1.00 99.31 O +ATOM 5660 OE2 GLU B 700 19.246 -35.076 103.855 1.00108.80 O1- +ATOM 5661 N ASP B 701 17.089 -31.876 107.396 1.00 50.67 N +ATOM 5662 CA ASP B 701 15.804 -31.174 107.536 1.00 48.28 C +ATOM 5663 C ASP B 701 15.365 -30.685 106.140 1.00 50.18 C +ATOM 5664 O ASP B 701 16.138 -30.746 105.177 1.00 48.11 O +ATOM 5665 CB ASP B 701 15.862 -30.046 108.602 1.00 48.98 C +ATOM 5666 CG ASP B 701 14.519 -29.573 109.179 1.00 60.22 C +ATOM 5667 OD1 ASP B 701 13.460 -30.051 108.711 1.00 62.31 O +ATOM 5668 OD2 ASP B 701 14.528 -28.716 110.088 1.00 64.64 O1- +ATOM 5669 N LYS B 702 14.107 -30.289 106.017 1.00 48.27 N +ATOM 5670 CA LYS B 702 13.535 -29.783 104.774 1.00 48.58 C +ATOM 5671 C LYS B 702 12.322 -28.914 105.041 1.00 53.77 C +ATOM 5672 O LYS B 702 11.650 -29.071 106.057 1.00 54.66 O +ATOM 5673 CB LYS B 702 13.258 -30.901 103.732 1.00 50.84 C +ATOM 5674 CG LYS B 702 11.990 -31.736 103.892 1.00 56.44 C +ATOM 5675 CD LYS B 702 12.019 -32.846 102.842 1.00 61.87 C +ATOM 5676 CE LYS B 702 10.785 -33.710 102.806 1.00 70.95 C +ATOM 5677 NZ LYS B 702 10.710 -34.514 101.544 1.00 78.04 N1+ +ATOM 5678 N GLN B 703 12.088 -27.965 104.150 1.00 50.97 N +ATOM 5679 CA GLN B 703 10.968 -27.032 104.185 1.00 51.16 C +ATOM 5680 C GLN B 703 10.465 -26.894 102.736 1.00 56.36 C +ATOM 5681 O GLN B 703 11.257 -26.737 101.795 1.00 54.16 O +ATOM 5682 CB GLN B 703 11.427 -25.656 104.721 1.00 52.49 C +ATOM 5683 CG GLN B 703 10.756 -25.227 106.020 1.00 59.85 C +ATOM 5684 CD GLN B 703 11.388 -23.977 106.605 1.00 78.37 C +ATOM 5685 NE2 GLN B 703 11.019 -22.823 106.067 1.00 72.36 N +ATOM 5686 OE1 GLN B 703 12.185 -24.025 107.564 1.00 73.51 O +ATOM 5687 N GLU B 704 9.155 -27.017 102.567 1.00 55.55 N +ATOM 5688 CA GLU B 704 8.492 -26.847 101.286 1.00 55.46 C +ATOM 5689 C GLU B 704 8.235 -25.351 101.129 1.00 57.37 C +ATOM 5690 O GLU B 704 7.910 -24.660 102.104 1.00 55.91 O +ATOM 5691 CB GLU B 704 7.181 -27.629 101.233 1.00 57.04 C +ATOM 5692 CG GLU B 704 6.829 -28.096 99.832 1.00 68.75 C +ATOM 5693 CD GLU B 704 5.456 -28.724 99.678 1.00 97.25 C +ATOM 5694 OE1 GLU B 704 4.447 -28.052 99.999 1.00 96.24 O +ATOM 5695 OE2 GLU B 704 5.385 -29.859 99.154 1.00 93.65 O1- +ATOM 5696 N VAL B 705 8.440 -24.853 99.904 1.00 52.55 N +ATOM 5697 CA VAL B 705 8.283 -23.450 99.544 1.00 51.94 C +ATOM 5698 C VAL B 705 7.265 -23.361 98.389 1.00 53.71 C +ATOM 5699 O VAL B 705 7.353 -24.135 97.442 1.00 51.85 O +ATOM 5700 CB VAL B 705 9.682 -22.851 99.182 1.00 56.10 C +ATOM 5701 CG1 VAL B 705 9.578 -21.447 98.623 1.00 56.12 C +ATOM 5702 CG2 VAL B 705 10.595 -22.845 100.400 1.00 56.17 C +ATOM 5703 N ASN B 706 6.289 -22.445 98.489 1.00 51.39 N +ATOM 5704 CA ASN B 706 5.329 -22.196 97.416 1.00 51.85 C +ATOM 5705 C ASN B 706 5.520 -20.740 96.988 1.00 55.39 C +ATOM 5706 O ASN B 706 5.265 -19.834 97.800 1.00 55.32 O +ATOM 5707 CB ASN B 706 3.888 -22.447 97.876 1.00 53.20 C +ATOM 5708 CG ASN B 706 2.850 -22.279 96.787 1.00 73.32 C +ATOM 5709 ND2 ASN B 706 1.928 -23.214 96.701 1.00 61.85 N +ATOM 5710 OD1 ASN B 706 2.829 -21.296 96.043 1.00 73.36 O +ATOM 5711 N VAL B 707 5.981 -20.503 95.738 1.00 50.34 N +ATOM 5712 CA VAL B 707 6.226 -19.112 95.297 1.00 50.89 C +ATOM 5713 C VAL B 707 5.181 -18.602 94.259 1.00 57.66 C +ATOM 5714 O VAL B 707 5.376 -17.532 93.672 1.00 58.65 O +ATOM 5715 CB VAL B 707 7.695 -18.857 94.834 1.00 54.60 C +ATOM 5716 CG1 VAL B 707 8.673 -18.974 96.000 1.00 54.87 C +ATOM 5717 CG2 VAL B 707 8.119 -19.766 93.691 1.00 53.64 C +ATOM 5718 N GLY B 708 4.077 -19.346 94.098 1.00 54.59 N +ATOM 5719 CA GLY B 708 2.984 -19.027 93.189 1.00 54.06 C +ATOM 5720 C GLY B 708 3.336 -19.314 91.746 1.00 57.27 C +ATOM 5721 O GLY B 708 4.051 -20.265 91.461 1.00 56.23 O +ATOM 5722 N LYS B 709 2.846 -18.487 90.825 1.00 53.75 N +ATOM 5723 CA LYS B 709 3.141 -18.615 89.405 1.00 53.10 C +ATOM 5724 C LYS B 709 4.020 -17.393 89.007 1.00 55.55 C +ATOM 5725 O LYS B 709 3.511 -16.294 88.801 1.00 53.84 O +ATOM 5726 CB LYS B 709 1.840 -18.728 88.597 1.00 55.61 C +ATOM 5727 CG LYS B 709 1.105 -20.043 88.799 1.00 67.57 C +ATOM 5728 CD LYS B 709 -0.167 -20.117 87.980 1.00 78.28 C +ATOM 5729 CE LYS B 709 -0.934 -21.377 88.273 1.00 92.13 C +ATOM 5730 NZ LYS B 709 -2.255 -21.391 87.595 1.00102.20 N1+ +ATOM 5731 N PRO B 710 5.357 -17.520 89.021 1.00 53.15 N +ATOM 5732 CA PRO B 710 6.180 -16.341 88.736 1.00 52.87 C +ATOM 5733 C PRO B 710 6.315 -16.034 87.260 1.00 52.25 C +ATOM 5734 O PRO B 710 6.182 -16.920 86.406 1.00 51.08 O +ATOM 5735 CB PRO B 710 7.530 -16.696 89.362 1.00 55.53 C +ATOM 5736 CG PRO B 710 7.599 -18.198 89.240 1.00 60.32 C +ATOM 5737 CD PRO B 710 6.184 -18.724 89.255 1.00 55.71 C +ATOM 5738 N LEU B 711 6.576 -14.757 86.974 1.00 45.62 N +ATOM 5739 CA LEU B 711 6.806 -14.244 85.641 1.00 43.76 C +ATOM 5740 C LEU B 711 5.637 -14.617 84.680 1.00 47.87 C +ATOM 5741 O LEU B 711 4.497 -14.421 85.084 1.00 46.98 O +ATOM 5742 CB LEU B 711 8.219 -14.643 85.139 1.00 42.37 C +ATOM 5743 CG LEU B 711 9.398 -14.183 86.042 1.00 43.97 C +ATOM 5744 CD1 LEU B 711 10.742 -14.679 85.514 1.00 42.48 C +ATOM 5745 CD2 LEU B 711 9.433 -12.670 86.188 1.00 44.34 C +ATOM 5746 N ILE B 712 5.895 -15.096 83.441 1.00 46.54 N +ATOM 5747 CA ILE B 712 4.854 -15.398 82.436 1.00 47.40 C +ATOM 5748 C ILE B 712 3.857 -16.520 82.870 1.00 54.10 C +ATOM 5749 O ILE B 712 2.774 -16.627 82.277 1.00 54.48 O +ATOM 5750 CB ILE B 712 5.469 -15.678 81.030 1.00 49.33 C +ATOM 5751 CG1 ILE B 712 4.494 -15.310 79.873 1.00 48.61 C +ATOM 5752 CG2 ILE B 712 6.006 -17.108 80.894 1.00 48.92 C +ATOM 5753 CD1 ILE B 712 4.441 -13.768 79.497 1.00 43.39 C +ATOM 5754 N ALA B 713 4.219 -17.331 83.885 1.00 50.58 N +ATOM 5755 CA ALA B 713 3.362 -18.408 84.401 1.00 50.19 C +ATOM 5756 C ALA B 713 2.096 -17.847 85.074 1.00 55.76 C +ATOM 5757 O ALA B 713 1.091 -18.546 85.138 1.00 56.00 O +ATOM 5758 CB ALA B 713 4.139 -19.297 85.371 1.00 50.41 C +ATOM 5759 N LYS B 714 2.126 -16.579 85.537 1.00 54.11 N +ATOM 5760 CA LYS B 714 0.971 -15.923 86.156 1.00 55.03 C +ATOM 5761 C LYS B 714 -0.209 -15.759 85.180 1.00 64.82 C +ATOM 5762 O LYS B 714 -1.354 -15.673 85.616 1.00 65.74 O +ATOM 5763 CB LYS B 714 1.359 -14.580 86.761 1.00 56.75 C +ATOM 5764 CG LYS B 714 0.604 -14.301 88.051 1.00 77.08 C +ATOM 5765 CD LYS B 714 0.729 -12.882 88.519 1.00 92.32 C +ATOM 5766 CE LYS B 714 -0.269 -12.589 89.622 1.00113.82 C +ATOM 5767 NZ LYS B 714 -0.600 -11.137 89.707 1.00123.06 N1+ +ATOM 5768 N LEU B 715 0.074 -15.749 83.869 1.00 64.44 N +ATOM 5769 CA LEU B 715 -0.929 -15.597 82.811 1.00 65.44 C +ATOM 5770 C LEU B 715 -1.780 -16.862 82.637 1.00 78.61 C +ATOM 5771 O LEU B 715 -1.381 -17.797 81.934 1.00 78.02 O +ATOM 5772 CB LEU B 715 -0.255 -15.181 81.494 1.00 63.91 C +ATOM 5773 CG LEU B 715 -0.114 -13.676 81.221 1.00 66.35 C +ATOM 5774 CD1 LEU B 715 0.488 -12.916 82.374 1.00 65.36 C +ATOM 5775 CD2 LEU B 715 0.712 -13.433 79.983 1.00 67.58 C +ATOM 5776 N ASP B 716 -2.937 -16.908 83.318 1.00 82.61 N +ATOM 5777 CA ASP B 716 -3.864 -18.052 83.269 1.00 85.27 C +ATOM 5778 C ASP B 716 -4.711 -17.934 81.971 1.00 92.74 C +ATOM 5779 O ASP B 716 -5.956 -17.946 81.992 1.00 93.10 O +ATOM 5780 CB ASP B 716 -4.711 -18.121 84.568 1.00 87.82 C +ATOM 5781 CG ASP B 716 -3.880 -18.039 85.851 1.00102.96 C +ATOM 5782 OD1 ASP B 716 -3.117 -18.998 86.131 1.00104.15 O +ATOM 5783 OD2 ASP B 716 -3.981 -17.007 86.565 1.00108.61 O1- +ATOM 5784 N MET B 717 -3.972 -17.792 80.833 1.00 89.71 N +ATOM 5785 CA MET B 717 -4.446 -17.574 79.461 1.00113.64 C +ATOM 5786 C MET B 717 -3.682 -18.500 78.493 1.00121.29 C +ATOM 5787 O MET B 717 -2.468 -18.356 78.306 1.00 69.25 O +ATOM 5788 CB MET B 717 -4.221 -16.097 79.047 1.00115.78 C +ATOM 5789 CG MET B 717 -4.789 -15.065 80.014 1.00119.23 C +ATOM 5790 SD MET B 717 -3.750 -13.582 80.166 1.00123.15 S +ATOM 5791 CE MET B 717 -4.422 -12.875 81.681 1.00119.56 C +TER +HETATM 5792 C1 GOL B 802 -1.384 -16.899 65.284 1.00 82.13 C +HETATM 5793 O1 GOL B 802 -2.648 -17.466 65.611 1.00 84.18 O +HETATM 5794 C2 GOL B 802 -1.449 -16.215 63.940 1.00 82.56 C +HETATM 5795 O2 GOL B 802 -1.832 -14.849 64.121 1.00 83.65 O +HETATM 5796 C3 GOL B 802 -0.127 -16.300 63.211 1.00 80.85 C +HETATM 5797 O3 GOL B 802 -0.231 -15.757 61.903 1.00 78.81 O +HETATM 5798 O HOH B 901 20.219 -24.078 95.783 1.00 47.52 O +HETATM 5799 O HOH B 902 -0.058 -1.947 63.439 1.00 58.42 O +HETATM 5800 O HOH B 903 25.848 -33.990 114.243 1.00 63.67 O +HETATM 5801 O HOH B 904 21.076 -11.470 64.853 1.00 47.57 O +HETATM 5802 O HOH B 905 11.010 -30.747 86.810 1.00 59.67 O +HETATM 5803 O HOH B 906 2.030 -26.686 70.260 1.00 63.36 O +HETATM 5804 O HOH B 907 15.751 4.754 67.467 1.00 52.45 O +HETATM 5805 O HOH B 908 -5.320 -10.461 69.004 1.00 61.62 O +HETATM 5806 O HOH B 909 16.706 -28.038 111.484 1.00 56.06 O +HETATM 5807 O HOH B 910 19.280 -23.014 93.616 1.00 45.42 O +HETATM 5808 O HOH B 911 29.067 -20.226 94.780 1.00 53.12 O +HETATM 5809 O HOH B 912 8.517 -29.924 96.845 1.00 59.29 O +HETATM 5810 O HOH B 913 12.528 11.104 68.395 1.00 55.67 O +HETATM 5811 O HOH B 914 17.665 -32.899 103.653 1.00 55.52 O +HETATM 5812 O HOH B 915 1.966 -6.929 93.338 1.00 60.09 O +HETATM 5813 O HOH B 916 22.053 -17.473 79.822 1.00 56.02 O +HETATM 5814 O HOH B 917 4.461 -6.247 90.380 1.00 68.42 O +HETATM 5815 O HOH B 918 18.540 -18.435 114.086 1.00 74.44 O +HETATM 5816 O HOH B 919 20.805 -16.307 98.767 1.00 59.11 O +HETATM 5817 O HOH B 920 4.765 -7.293 52.770 1.00 68.28 O +HETATM 5818 O HOH B 921 1.181 -19.074 96.493 1.00 68.26 O +HETATM 5819 O HOH B 922 31.468 -24.160 90.868 1.00 59.14 O +HETATM 5820 O HOH B 923 23.102 -19.246 66.369 1.00 65.30 O +HETATM 5821 O HOH B 924 -6.072 -3.459 69.541 1.00 69.37 O +HETATM 5822 O HOH B 925 10.541 -22.428 76.927 1.00 52.63 O +HETATM 5823 O HOH B 926 12.760 -26.531 110.290 1.00 54.55 O +HETATM 5824 O HOH B 927 6.175 3.938 52.759 1.00 63.27 O +HETATM 5825 O HOH B 928 28.972 -26.689 90.791 1.00 54.79 O +HETATM 5826 O HOH B 929 15.637 -10.289 79.036 1.00 58.46 O +HETATM 5827 O HOH B 930 0.166 4.368 78.405 1.00 72.84 O +HETATM 5828 O HOH B 931 14.168 4.660 65.308 1.00 45.47 O +HETATM 5829 O HOH B 932 6.682 -29.797 92.980 1.00 62.74 O +HETATM 5830 O HOH B 933 23.289 -22.864 99.392 1.00 55.46 O +HETATM 5831 O HOH B 934 12.485 -20.789 78.288 1.00 48.11 O +HETATM 5832 O HOH B 935 15.379 -12.037 95.407 1.00 53.72 O +HETATM 5833 O HOH B 936 11.378 -7.079 46.763 1.00 56.69 O +HETATM 5834 O HOH B 937 29.935 -16.240 88.405 1.00 74.49 O +HETATM 5835 O HOH B 938 28.438 -16.185 90.835 1.00 51.21 O +HETATM 5836 O HOH B 939 6.130 -20.568 101.144 1.00 51.68 O +HETATM 5837 O HOH B 940 29.885 -17.458 92.745 1.00 52.40 O +HETATM 5838 O HOH B 941 5.248 -14.469 92.280 1.00 66.27 O +HETATM 5839 O HOH B 942 25.181 -24.089 100.886 1.00 50.08 O +HETATM 5840 O HOH B 943 19.322 -15.642 64.610 1.00 66.81 O +CONECT 2814 2833 +CONECT 2815 2818 +CONECT 2816 2817 2821 2825 +CONECT 2817 2816 2818 +CONECT 2818 2817 2815 2819 +CONECT 2819 2818 2820 2822 +CONECT 2820 2819 2821 +CONECT 2821 2816 2820 +CONECT 2822 2819 2823 2824 +CONECT 2823 2822 +CONECT 2824 2822 2845 2842 +CONECT 2825 2816 2839 +CONECT 2826 2827 2829 2838 +CONECT 2827 2826 2831 2835 +CONECT 2828 2829 2830 +CONECT 2829 2826 2828 +CONECT 2830 2828 2831 2834 +CONECT 2831 2827 2830 2832 +CONECT 2832 2831 2833 +CONECT 2833 2814 2832 2834 +CONECT 2834 2830 2833 +CONECT 2835 2827 2836 2837 +CONECT 2836 2835 2841 +CONECT 2837 2835 +CONECT 2838 2826 2839 +CONECT 2839 2825 2838 2840 +CONECT 2840 2839 +CONECT 2841 2836 +CONECT 2842 2824 2843 +CONECT 2843 2842 2844 +CONECT 2844 2843 2845 +CONECT 2845 2824 2844 +CONECT 2848 2849 2850 +CONECT 2849 2848 +CONECT 2850 2848 2851 2852 +CONECT 2851 2850 +CONECT 2852 2850 2853 +CONECT 2853 2852 +CONECT 5792 5793 5794 +CONECT 5793 5792 +CONECT 5794 5792 5795 5796 +CONECT 5795 5794 +CONECT 5796 5794 5797 +CONECT 5797 5796 +END diff --git a/utils/masif/6F7I_noligand_pocket_8.0.ply b/utils/masif/6F7I_noligand_pocket_8.0.ply new file mode 100644 index 0000000..fc58306 --- /dev/null +++ b/utils/masif/6F7I_noligand_pocket_8.0.ply @@ -0,0 +1,689 @@ +ply +format ascii 1.0 +comment Generated by PyMesh +element vertex 240 +property float x +property float y +property float z +property float charge +property float hbond +property float hphob +property float nx +property float ny +property float nz +property float si +element face 432 +property list uchar int vertex_indices +end_header +1.56375 -17.7262 82.5232 -1.74092 -0.931742 4.5 -0.0980248 -0.773992 -0.625562 0.699237 +6.12825 -16.379 76.6058 -0.960735 0 3.8 -0.69006 -0.716875 0.0995355 0.678677 +-1.38525 -19.0875 78.473 -2.84328 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b/utils/masif/__pycache__/generate_prot_ply.cpython-36.pyc index 5342bb6..ed9831e 100644 Binary files a/utils/masif/__pycache__/generate_prot_ply.cpython-36.pyc and b/utils/masif/__pycache__/generate_prot_ply.cpython-36.pyc differ diff --git a/utils/masif/__pycache__/generate_prot_ply.cpython-39.pyc b/utils/masif/__pycache__/generate_prot_ply.cpython-39.pyc index de35e55..b1de82b 100644 Binary files a/utils/masif/__pycache__/generate_prot_ply.cpython-39.pyc and b/utils/masif/__pycache__/generate_prot_ply.cpython-39.pyc differ diff --git a/utils/masif/gen_ply.ipynb b/utils/masif/gen_ply.ipynb new file mode 100644 index 0000000..149d2b9 --- /dev/null +++ b/utils/masif/gen_ply.ipynb @@ -0,0 +1,64 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "#os.environ[\"LD_LIBRARY_PATH\"] = '/home/haotian/Molecule_Generation/APBS-3.0.0.Linux/lib:/home/haotian/software/miniconda3/envs/deepdock/lib'\n", + "msms_bin=\"/home/haotian/Molecule_Generation/SurfBP/dataset/install_software/APBS-3.0.0.Linux/bin/msms\"\n", + "apbs_bin = '/home/haotian/Molecule_Generation/SurfBP/dataset/install_software/APBS-3.0.0.Linux/bin/apbs'\n", + "pdb2pqr_bin=\"/home/haotian/Molecule_Generation/SurfBP/dataset/install_software/pdb2pqr-linux-bin64-2.1.1/pdb2pqr\"\n", + "multivalue_bin=\"/home/haotian/Molecule_Generation/SurfBP/dataset/install_software/APBS-3.0.0.Linux/share/apbs/tools/bin/multivalue\"" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "from generate_prot_ply import compute_inp_surface" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "prot_path = './6F7I_noligand.pdb'\n", + "lig_path = './6F7I.sdf'\n", + "compute_inp_surface(prot_path,lig_path)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3.6.15 ('surf_maker')", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.15" + }, + "orig_nbformat": 4, + "vscode": { + "interpreter": { + "hash": "43285577f0cb8bf3462fa2876b934996820ec37ae2cd1190b73c5736fa092e38" + } + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/utils/masif/generate_prot_ply.py b/utils/masif/generate_prot_ply.py index 2413194..da3f52c 100644 --- a/utils/masif/generate_prot_ply.py +++ b/utils/masif/generate_prot_ply.py @@ -26,11 +26,16 @@ from save_ply import save_ply -msms_bin="./install_software/APBS-3.0.0.Linux/bin/msms" -apbs_bin = './install_software/APBS-3.0.0.Linux/bin/apbs' -pdb2pqr_bin="./install_software/pdb2pqr-linux-bin64-2.1.1/pdb2pqr" -multivalue_bin="./install_software/APBS-3.0.0.Linux/share/apbs/tools/bin/multivalue" +# msms_bin="./install_software/APBS-3.0.0.Linux/bin/msms" +# apbs_bin = './install_software/APBS-3.0.0.Linux/bin/apbs' +# pdb2pqr_bin="./install_software/pdb2pqr-linux-bin64-2.1.1/pdb2pqr" +# multivalue_bin="./install_software/APBS-3.0.0.Linux/share/apbs/tools/bin/multivalue" +#os.environ["LD_LIBRARY_PATH"] = '/home/haotian/Molecule_Generation/APBS-3.0.0.Linux/lib:/home/haotian/software/miniconda3/envs/deepdock/lib' +msms_bin="/home/haotian/Molecule_Generation/SurfBP/dataset/install_software/APBS-3.0.0.Linux/bin/msms" +apbs_bin = '/home/haotian/Molecule_Generation/SurfBP/dataset/install_software/APBS-3.0.0.Linux/bin/apbs' +pdb2pqr_bin="/home/haotian/Molecule_Generation/SurfBP/dataset/install_software/pdb2pqr-linux-bin64-2.1.1/pdb2pqr" +multivalue_bin="/home/haotian/Molecule_Generation/SurfBP/dataset/install_software/APBS-3.0.0.Linux/share/apbs/tools/bin/multivalue" def compute_inp_surface(prot_path, lig_path, outdir='.', diff --git a/utils/surface.py b/utils/surface.py index c27ad9c..2f0beaf 100644 --- a/utils/surface.py +++ b/utils/surface.py @@ -29,22 +29,22 @@ def geodesic_matrix(pos,edge_index): return shortest_path_mat -def dst2knn_graph(dst_mat, num_knn=24, self_loop=False): - ''' - dst_mat = distance_matrix(pos,pos) - geo_mat = geodesic_matrix(pos,edge_index) - ''' +def dst2knnedge(dst_mat, num_knn=24, self_loop=False): knn_edge_index_src = [] knn_edge_index_tgt = [] + knn_edge_dist = [] num_nodes = dst_mat.shape[0] for node_idx in range(num_nodes): knn_edge_index_src.extend([node_idx]*num_knn) + if self_loop: - knn_edge_index_tgt.extend(np.argsort(dst_mat[node_idx])[num_knn+1]) + knn_edge_index_tgt.extend(np.argsort(dst_mat[node_idx])[:num_knn]) + knn_edge_dist.extend(np.sort(dst_mat[node_idx])[:num_knn]) else: knn_edge_index_tgt.extend(np.argsort(dst_mat[node_idx])[1:num_knn+1]) - - return np.array([knn_edge_index_src,knn_edge_index_tgt]) + knn_edge_dist.extend(np.sort(dst_mat[node_idx])[1:num_knn+1]) + + return torch.tensor(np.array([knn_edge_index_src,knn_edge_index_tgt])), torch.tensor(np.array(knn_edge_dist,dtype=np.float32)) def read_ply(path, read_face=None): diff --git a/utils/transforms.py b/utils/transforms.py index 8c88e40..1d74ed7 100644 --- a/utils/transforms.py +++ b/utils/transforms.py @@ -23,6 +23,7 @@ # import multiprocessing as multi # from torch_geometric.data import DataLoader import os.path as osp +from torch_geometric.utils import to_undirected try: from .data import ProteinLigandData from .datasets import * @@ -30,6 +31,7 @@ from .train import inf_iterator from .protein_ligand import ATOM_FAMILIES from .chem import remove_dummys_mol, check_linkers, Murcko_decompose + from .surface import geodesic_matrix, dst2knnedge, read_ply_geom except: from utils.data import ProteinLigandData from utils.datasets import * @@ -37,6 +39,7 @@ from utils.train import inf_iterator from utils.protein_ligand import ATOM_FAMILIES from utils.chem import remove_dummys_mol, check_linkers, Murcko_decompose + from utils.surface import geodesic_matrix, dst2knnedge, read_ply_geom import argparse import logging @@ -186,6 +189,169 @@ def __call__(self, data): return data +class Geodesic_builder(object): + + def __init__(self, protein_dim, ligand_dim, knn): + super().__init__() + self.protein_dim = protein_dim + self.ligand_dim = ligand_dim + self.knn = knn # knn of compose atoms + + def __call__(self, data:ProteinLigandData): + # construct the Delanay edge + surf_pos = data.protein_pos + num_nodes = surf_pos.shape[0] + surf_face = data.surf_face + edge_index = torch.cat([surf_face[:2], surf_face[1:], surf_face[::2]], dim=1) + dlny_edge_index = to_undirected(edge_index, num_nodes=data.num_nodes) + + # conrtruct the geodesic distance matrix corresponding to the Delanay edge + gds_mat = geodesic_matrix(surf_pos, dlny_edge_index) + + # construct the knn_edge_index according to geodesic distance + gds_knn_edge_index, gds_knn_edge_dist = dst2knnedge(gds_mat, num_knn=self.knn) + + # assign the scalar feature to the geodesic knn edge + gds_edge_sca = self.gds_edge_process(dlny_edge_index, gds_knn_edge_index, num_nodes=num_nodes) + + data.gds_edge_sca = gds_edge_sca + data.gds_knn_edge_index = gds_knn_edge_index + data.ligand_pos.shape[0] + data.gds_dist = gds_knn_edge_dist + + # specify the number of nodes in the graph + # data.num_nodes = data.compose_feature.shape[0] + + return data + + @staticmethod + def gds_edge_process(tri_edge_index,gds_knn_edge_index,num_nodes): + + id_tri_edge = tri_edge_index[0] * num_nodes + tri_edge_index[1] + id_gds_knn_edge = gds_knn_edge_index[0] * num_nodes + gds_knn_edge_index[1] + idx_edge = [torch.nonzero(id_gds_knn_edge == id_) for id_ in id_tri_edge] + idx_edge = torch.tensor([a.squeeze() if len(a) > 0 else torch.tensor(-1) for a in idx_edge], dtype=torch.long) + compose_gds_edge_type = torch.zeros(len(gds_knn_edge_index[0]), dtype=torch.long) + compose_gds_edge_type[idx_edge[idx_edge>=0]] = torch.ones_like(idx_edge[idx_edge>=0]) + gds_edge_sca = F.one_hot(compose_gds_edge_type) + + return gds_edge_sca + + +class AtomComposer(object): + + def __init__(self, protein_dim, ligand_dim, knn): + super().__init__() + self.protein_dim = protein_dim + self.ligand_dim = ligand_dim + self.knn = knn # knn of compose atoms + + def __call__(self, data:ProteinLigandData): + # fetch ligand context and protein from data + ligand_context_pos = data.ligand_context_pos + ligand_context_feature_full = data.ligand_context_feature_full + protein_pos = data.protein_pos + protein_surf_feature = data.protein_surf_feature + len_ligand_ctx = len(ligand_context_pos) + len_protein = len(protein_pos) + + # compose ligand context and protein. save idx of them in compose + data.compose_pos = torch.cat([ligand_context_pos, protein_pos], dim=0) + len_compose = len_ligand_ctx + len_protein + protein_surf_feature_full_expand = torch.cat([ + protein_surf_feature, torch.zeros([len_protein,self.ligand_dim- self.protein_dim], dtype=torch.long) + ], dim=1) + # ligand_context_feature_full_expand = torch.cat([ + # ligand_context_feature_full, torch.zeros([len_ligand_ctx, self.protein_dim - self.ligand_dim], dtype=torch.long) + # ], dim=1) + # data.compose_feature = torch.cat([ligand_context_feature_full_expand, protein_surf_feature], dim=0) + data.compose_feature = torch.cat([ligand_context_feature_full, protein_surf_feature_full_expand],dim=0) + data.idx_ligand_ctx_in_compose = torch.arange(len_ligand_ctx, dtype=torch.long) # can be delete + data.idx_protein_in_compose = torch.arange(len_protein, dtype=torch.long) + len_ligand_ctx # can be delete + + # build knn graph and bond type + data = self.get_knn_graph(data, self.knn, len_ligand_ctx, len_compose, num_workers=16) + return data + + @staticmethod + def get_knn_graph(data:ProteinLigandData, knn, len_ligand_ctx, len_compose, num_workers=1, ): + data.compose_knn_edge_index = knn_graph(data.compose_pos, knn, flow='target_to_source', num_workers=num_workers) + + id_compose_edge = data.compose_knn_edge_index[0, :len_ligand_ctx*knn] * len_compose + data.compose_knn_edge_index[1, :len_ligand_ctx*knn] + id_ligand_ctx_edge = data.ligand_context_bond_index[0] * len_compose + data.ligand_context_bond_index[1] + idx_edge = [torch.nonzero(id_compose_edge == id_) for id_ in id_ligand_ctx_edge] + idx_edge = torch.tensor([a.squeeze() if len(a) > 0 else torch.tensor(-1) for a in idx_edge], dtype=torch.long) + data.compose_knn_edge_type = torch.zeros(len(data.compose_knn_edge_index[0]), dtype=torch.long) # for encoder edge embedding + data.compose_knn_edge_type[idx_edge[idx_edge>=0]] = data.ligand_context_bond_type[idx_edge>=0] + data.compose_knn_edge_feature = torch.cat([ + torch.ones([len(data.compose_knn_edge_index[0]), 1], dtype=torch.long), + torch.zeros([len(data.compose_knn_edge_index[0]), 3], dtype=torch.long), + ], dim=-1) + data.compose_knn_edge_feature[idx_edge[idx_edge>=0]] = F.one_hot(data.ligand_context_bond_type[idx_edge>=0], num_classes=4) # 0 (1,2,3)-onehot + return data + + +class FocalBuilder(object): + def __init__(self, close_threshold=0.8, max_bond_length=2.4): + self.close_threshold = close_threshold + self.max_bond_length = max_bond_length + super().__init__() + + def __call__(self, data:ProteinLigandData): + # ligand_context_pos = data.ligand_context_pos + # ligand_pos = data.ligand_pos + ligand_masked_pos = data.ligand_masked_pos + protein_pos = data.protein_pos + context_idx = data.context_idx + masked_idx = data.masked_idx + old_bond_index = data.ligand_bond_index + # old_bond_types = data.ligand_bond_type # type: 0, 1, 2 + has_unmask_atoms = context_idx.nelement() > 0 + if has_unmask_atoms: + # # get bridge bond index (mask-context bond) + ind_edge_index_candidate = [ + (context_node in context_idx) and (mask_node in masked_idx) + for mask_node, context_node in zip(*old_bond_index) + ] # the mask-context order is right + bridge_bond_index = old_bond_index[:, ind_edge_index_candidate] + # candidate_bond_types = old_bond_types[idx_edge_index_candidate] + idx_generated_in_whole_ligand = bridge_bond_index[0] + idx_focal_in_whole_ligand = bridge_bond_index[1] + + index_changer_masked = torch.zeros(masked_idx.max()+1, dtype=torch.int64) + index_changer_masked[masked_idx] = torch.arange(len(masked_idx)) + idx_generated_in_ligand_masked = index_changer_masked[idx_generated_in_whole_ligand] + pos_generate = ligand_masked_pos[idx_generated_in_ligand_masked] + + data.idx_generated_in_ligand_masked = idx_generated_in_ligand_masked + data.pos_generate = pos_generate + + index_changer_context = torch.zeros(context_idx.max()+1, dtype=torch.int64) + index_changer_context[context_idx] = torch.arange(len(context_idx)) + idx_focal_in_ligand_context = index_changer_context[idx_focal_in_whole_ligand] + idx_focal_in_compose = idx_focal_in_ligand_context # if ligand_context was not before protein in the compose, this was not correct + data.idx_focal_in_compose = idx_focal_in_compose + + data.idx_protein_all_mask = torch.empty(0, dtype=torch.long) # no use if has context + data.y_protein_frontier = torch.empty(0, dtype=torch.bool) # no use if has context + + else: # # the initial atom. surface atoms between ligand and protein + assign_index = radius(x=ligand_masked_pos, y=protein_pos, r=4., num_workers=16) + if assign_index.size(1) == 0: + dist = torch.norm(data.protein_pos.unsqueeze(1) - data.ligand_masked_pos.unsqueeze(0), p=2, dim=-1) + assign_index = torch.nonzero(dist <= torch.min(dist)+1e-5)[0:1].transpose(0, 1) + idx_focal_in_protein = assign_index[0] + data.idx_focal_in_compose = idx_focal_in_protein # no ligand context, so all composes are protein atoms + data.pos_generate = ligand_masked_pos[assign_index[1]] + data.idx_generated_in_ligand_masked = torch.unique(assign_index[1]) # for real of the contractive transform + + data.idx_protein_all_mask = data.idx_protein_in_compose # for input of initial frontier prediction + y_protein_frontier = torch.zeros_like(data.idx_protein_all_mask, dtype=torch.bool) # for label of initial frontier prediction + y_protein_frontier[torch.unique(idx_focal_in_protein)] = True + data.y_protein_frontier = y_protein_frontier + + return data + + class LigandRandomMask(object): ''' ''' @@ -577,119 +743,6 @@ def __call__(self, data:ProteinLigandData): -class AtomComposer(object): - - def __init__(self, protein_dim, ligand_dim, knn): - super().__init__() - self.protein_dim = protein_dim - self.ligand_dim = ligand_dim - self.knn = knn # knn of compose atoms - - def __call__(self, data:ProteinLigandData): - # fetch ligand context and protein from data - ligand_context_pos = data.ligand_context_pos - ligand_context_feature_full = data.ligand_context_feature_full - protein_pos = data.protein_pos - protein_surf_feature = data.protein_surf_feature - len_ligand_ctx = len(ligand_context_pos) - len_protein = len(protein_pos) - - # compose ligand context and protein. save idx of them in compose - data.compose_pos = torch.cat([ligand_context_pos, protein_pos], dim=0) - len_compose = len_ligand_ctx + len_protein - protein_surf_feature_full_expand = torch.cat([ - protein_surf_feature, torch.zeros([len_protein,self.ligand_dim- self.protein_dim], dtype=torch.long) - ], dim=1) - # ligand_context_feature_full_expand = torch.cat([ - # ligand_context_feature_full, torch.zeros([len_ligand_ctx, self.protein_dim - self.ligand_dim], dtype=torch.long) - # ], dim=1) - # data.compose_feature = torch.cat([ligand_context_feature_full_expand, protein_surf_feature], dim=0) - data.compose_feature = torch.cat([ligand_context_feature_full, protein_surf_feature_full_expand],dim=0) - data.idx_ligand_ctx_in_compose = torch.arange(len_ligand_ctx, dtype=torch.long) # can be delete - data.idx_protein_in_compose = torch.arange(len_protein, dtype=torch.long) + len_ligand_ctx # can be delete - - # build knn graph and bond type - data = self.get_knn_graph(data, self.knn, len_ligand_ctx, len_compose, num_workers=16) - return data - - @staticmethod - def get_knn_graph(data:ProteinLigandData, knn, len_ligand_ctx, len_compose, num_workers=1, ): - data.compose_knn_edge_index = knn_graph(data.compose_pos, knn, flow='target_to_source', num_workers=num_workers) - - id_compose_edge = data.compose_knn_edge_index[0, :len_ligand_ctx*knn] * len_compose + data.compose_knn_edge_index[1, :len_ligand_ctx*knn] - id_ligand_ctx_edge = data.ligand_context_bond_index[0] * len_compose + data.ligand_context_bond_index[1] - idx_edge = [torch.nonzero(id_compose_edge == id_) for id_ in id_ligand_ctx_edge] - idx_edge = torch.tensor([a.squeeze() if len(a) > 0 else torch.tensor(-1) for a in idx_edge], dtype=torch.long) - data.compose_knn_edge_type = torch.zeros(len(data.compose_knn_edge_index[0]), dtype=torch.long) # for encoder edge embedding - data.compose_knn_edge_type[idx_edge[idx_edge>=0]] = data.ligand_context_bond_type[idx_edge>=0] - data.compose_knn_edge_feature = torch.cat([ - torch.ones([len(data.compose_knn_edge_index[0]), 1], dtype=torch.long), - torch.zeros([len(data.compose_knn_edge_index[0]), 3], dtype=torch.long), - ], dim=-1) - data.compose_knn_edge_feature[idx_edge[idx_edge>=0]] = F.one_hot(data.ligand_context_bond_type[idx_edge>=0], num_classes=4) # 0 (1,2,3)-onehot - return data - - -class FocalBuilder(object): - def __init__(self, close_threshold=0.8, max_bond_length=2.4): - self.close_threshold = close_threshold - self.max_bond_length = max_bond_length - super().__init__() - - def __call__(self, data:ProteinLigandData): - # ligand_context_pos = data.ligand_context_pos - # ligand_pos = data.ligand_pos - ligand_masked_pos = data.ligand_masked_pos - protein_pos = data.protein_pos - context_idx = data.context_idx - masked_idx = data.masked_idx - old_bond_index = data.ligand_bond_index - # old_bond_types = data.ligand_bond_type # type: 0, 1, 2 - has_unmask_atoms = context_idx.nelement() > 0 - if has_unmask_atoms: - # # get bridge bond index (mask-context bond) - ind_edge_index_candidate = [ - (context_node in context_idx) and (mask_node in masked_idx) - for mask_node, context_node in zip(*old_bond_index) - ] # the mask-context order is right - bridge_bond_index = old_bond_index[:, ind_edge_index_candidate] - # candidate_bond_types = old_bond_types[idx_edge_index_candidate] - idx_generated_in_whole_ligand = bridge_bond_index[0] - idx_focal_in_whole_ligand = bridge_bond_index[1] - - index_changer_masked = torch.zeros(masked_idx.max()+1, dtype=torch.int64) - index_changer_masked[masked_idx] = torch.arange(len(masked_idx)) - idx_generated_in_ligand_masked = index_changer_masked[idx_generated_in_whole_ligand] - pos_generate = ligand_masked_pos[idx_generated_in_ligand_masked] - - data.idx_generated_in_ligand_masked = idx_generated_in_ligand_masked - data.pos_generate = pos_generate - - index_changer_context = torch.zeros(context_idx.max()+1, dtype=torch.int64) - index_changer_context[context_idx] = torch.arange(len(context_idx)) - idx_focal_in_ligand_context = index_changer_context[idx_focal_in_whole_ligand] - idx_focal_in_compose = idx_focal_in_ligand_context # if ligand_context was not before protein in the compose, this was not correct - data.idx_focal_in_compose = idx_focal_in_compose - - data.idx_protein_all_mask = torch.empty(0, dtype=torch.long) # no use if has context - data.y_protein_frontier = torch.empty(0, dtype=torch.bool) # no use if has context - - else: # # the initial atom. surface atoms between ligand and protein - assign_index = radius(x=ligand_masked_pos, y=protein_pos, r=4., num_workers=16) - if assign_index.size(1) == 0: - dist = torch.norm(data.protein_pos.unsqueeze(1) - data.ligand_masked_pos.unsqueeze(0), p=2, dim=-1) - assign_index = torch.nonzero(dist <= torch.min(dist)+1e-5)[0:1].transpose(0, 1) - idx_focal_in_protein = assign_index[0] - data.idx_focal_in_compose = idx_focal_in_protein # no ligand context, so all composes are protein atoms - data.pos_generate = ligand_masked_pos[assign_index[1]] - data.idx_generated_in_ligand_masked = torch.unique(assign_index[1]) # for real of the contractive transform - - data.idx_protein_all_mask = data.idx_protein_in_compose # for input of initial frontier prediction - y_protein_frontier = torch.zeros_like(data.idx_protein_all_mask, dtype=torch.bool) # for label of initial frontier prediction - y_protein_frontier[torch.unique(idx_focal_in_protein)] = True - data.y_protein_frontier = y_protein_frontier - - return data