Repository: a-r-j/graphein (language: python)

Issue:
Format inconsistency between graphs constructed by pdb_code and pdb_path?
Hi Arian! Seems there is format inconsistency between graphs constructed by `pdb_code` and `pdb_path`:

```python
from graphein.protein.config import ProteinGraphConfig
from graphein.protein.graphs import construct_graph
from graphein.protein.visualisation import plot_protein_structure_graph
from graphein.protein.edges.distance import (add_peptide_bonds,
                                             add_hydrogen_bond_interactions,
                                             add_disulfide_interactions,
                                             add_ionic_interactions,
                                             add_aromatic_interactions,
                                             add_aromatic_sulphur_interactions,
                                             add_cation_pi_interactions
                                            )
from graphein.protein.features.sequence.embeddings import esm_sequence_embedding
import pickle
import matplotlib.pyplot as plt
import os
import glob
from graphein.protein.subgraphs import extract_subgraph_from_chains


new_funcs = {"edge_construction_functions": [add_peptide_bonds,
                                              add_hydrogen_bond_interactions,
                                              add_disulfide_interactions,
                                              add_ionic_interactions,
                                              add_aromatic_interactions,
                                              add_aromatic_sulphur_interactions,
                                              add_cation_pi_interactions],
              # "graph_metadata_functions": [esm_sequence_embedding]
            }

config = ProteinGraphConfig(**new_funcs)

# construct graph
g_pdbcode = construct_graph(config=config, pdb_code="1ema")
g_pdbpath = construct_graph(config=config, pdb_path="1ema.pdb")

# same?
print(g_pdbcode == g_pdbcode)
print(g_pdbpath == g_pdbpath)
print(g_pdbcode == g_pdbpath)
```
```
DEBUG:graphein.protein.graphs:Deprotonating protein. This removes H atoms from the pdb_df dataframe
DEBUG:graphein.protein.graphs:Detected 221 total nodes
INFO:graphein.protein.edges.distance:Found 78 hbond interactions.
INFO:graphein.protein.edges.distance:Found 2 hbond interactions.
INFO:graphein.protein.edges.distance:Found 2 disulfide interactions.
INFO:graphein.protein.edges.distance:Found 1645 ionic interactions.
INFO:graphein.protein.edges.distance:Found: 36 aromatic-aromatic interactions
DEBUG:graphein.protein.graphs:Deprotonating protein. This removes H atoms from the pdb_df dataframe
DEBUG:graphein.protein.graphs:Detected 221 total nodes
INFO:graphein.protein.edges.distance:Found 78 hbond interactions.
INFO:graphein.protein.edges.distance:Found 2 hbond interactions.
INFO:graphein.protein.edges.distance:Found 2 disulfide interactions.
INFO:graphein.protein.edges.distance:Found 1645 ionic interactions.
INFO:graphein.protein.edges.distance:Found: 36 aromatic-aromatic interactions
True
True
False
```


Discussion / hints:
Hi @johnnytam100 I don't believe this is a bug. I don't think checking for equality with `==` is supported by NetworkX. They are different python objects - we can see this with the following example:


```python
class Test:
    val = 1

a = Test()
b = Test()
a == b
# Output: False
```

However, we can define an `__eq__()` method to determine equality. For example:

```python
class Test:
    def __init__(self):
        self.val = 1
    
    def __eq__(self, other):
        if self.val == other.val:
            return True
        else:
            return False

a = Test()
b = Test()
a == b
# Output: True
```


We can see this is the case here when we make two of the 'same' graph:

```python
g_pdbcode_1 = construct_graph(config=config, pdb_code="1ema")
g_pdbcode_2 = construct_graph(config=config, pdb_code="1ema")

g_pdbcode_1 == g_pdbcode_2
# Output: False
```

Instead, we should check if the graphs are the same, rather than if the python objects are the same.

You can do this with [`nx.is_isomorphic()`](https://networkx.org/documentation/stable/reference/algorithms/generated/networkx.algorithms.isomorphism.is_isomorphic.html#networkx.algorithms.isomorphism.is_isomorphic):

```python
import networkx as nx

nx.is_isomorphic(g_pdbcode, g_pdbpath)
# Output: True
```
(I have tried this on the example you provided)

The `nx.is_isomorphic` function lets you define some custom functions to determine whether or not the node and edge attributes are equal between the two graphs. 

A fuller and more robust test (which checks node and edge attributes) would be:

```python
import numpy as np

def equal_dictionaries(dic1, dic2):
    for key, value in dic1.items():
        key1 = key
        value1 = value
    for key, value in dic2.items():
        key2 = key
        value2 = value
    if np.array_equal(value1, value2) == False or key1 != key2:
        return False
    else:
        return True

nx.is_isomorphic(g_pdbcode, g_pdbpath, node_match=equal_dictionaries, edge_match=equal_dictionaries)
```

I can add this to Graphein as I think it would be a useful feature.

Arian, I am sorry for the silly testing using `==`... 

I see your tests, so you confirmed the graph from `pdb_code` is identical to `pdb_path`.

Why I raised this question was because when I used graphs constructed from `pdb_code` and fed them into the machine learning example you provided, it worked.

However, when I used graphs constructed from `pdb_path`, `type` error appeared (possibly, somewhere requested a tensor but a list was given):

```python
import pickle
import networkx as nx
import os
import glob
import torch
from torch_geometric.data import Data
from torch_geometric.loader import DataLoader
from graphein.ml.conversion import GraphFormatConvertor
from tqdm.notebook import tqdm
import numpy as np
from torch_geometric.data import DataLoader
from torch_geometric.nn import GCNConv, GATConv, SAGEConv, global_add_pool
from torch.nn.functional import mse_loss, nll_loss, relu, softmax, cross_entropy
from torch.nn import functional as F
from torchmetrics.functional import accuracy
from pytorch_lightning.callbacks import ModelCheckpoint
import os
import random
import pytorch_lightning as pl
import torch.nn as nn
import pandas as pd

# Load
fp_df = pd.read_csv("./target_mapping.csv")

# Label col
label_col = "states.0.em_max"

# MAE loss
mae_loss = nn.L1Loss()

# collect graphs
path_list = []
graph_list = []

for path in glob.iglob('./selected_grep-ATOM/*.p'):
  path_list.append(path)

path_list.sort()

for path in path_list:
    with open(path, 'rb') as f:  # notice the r instead of w
        graph = pickle.load(f)
        graph_list.append(graph)

# nx2pyg
format_convertor = GraphFormatConvertor('nx', 'pyg',
                                        verbose = 'gnn',
                                        columns = None)

pyg_list = [format_convertor(graph) for graph in tqdm(graph_list)]

# assign target
for (idx, g), p in zip(enumerate(pyg_list), path_list):

    if not fp_df.loc[fp_df["uuid"]==p[21:26]][label_col].isnull().values[0]:

        # g.y = y_list[idx]             # original
        g.y = int(fp_df.loc[fp_df["uuid"]==p[21:26]][label_col].values[0])  # regression
        g.coords = torch.FloatTensor(g.coords[0])

# other formatting (?)
for i in pyg_list:
    if i.coords[0].shape[0] == len(i.node_id):
        pass
    else:
        print(i)
        pyg_list.remove(i)

# train, val, test split
np.random.seed(42)
idx_all = np.arange(len(pyg_list))
np.random.shuffle(idx_all)

train_idx, valid_idx, test_idx = np.split(idx_all, [int(.8*len(pyg_list)), int(.9*len(pyg_list))])
train, valid, test = [pyg_list[i] for i in train_idx], [pyg_list[i] for i in valid_idx], [pyg_list[i] for i in test_idx]

# compile model
config_default = dict(
    n_hid = 8,
    n_out = 8,
    batch_size = 4,
    dropout = 0.5,
    lr = 0.005,
    num_heads = 32,
    num_att_dim = 64,
    model_name = 'GAT'
)

class Struct:
    def __init__(self, **entries):
        self.__dict__.update(entries)
        
config = Struct(**config_default)

global model_name
model_name = config.model_name

class GraphNets(pl.LightningModule):
    def __init__(self):
        super().__init__()
        
        if model_name == 'GCN':
            self.layer1 = GCNConv(in_channels=3, out_channels=config.n_hid)
            self.layer2 = GCNConv(in_channels=config.n_hid, out_channels=config.n_out)

        elif model_name == 'GAT':
            self.layer1 = GATConv(3, config.num_att_dim, heads=config.num_heads, dropout=config.dropout)
            self.layer2 = GATConv(config.num_att_dim * config.num_heads, out_channels = config.n_out, heads=1, concat=False,
                                 dropout=config.dropout)
            
        elif model_name == 'GraphSAGE':
            self.layer1 = SAGEConv(3, config.n_hid)
            self.layer2 = SAGEConv(config.n_hid, config.n_out)  
            
        self.decoder = nn.Linear(config.n_out, 1)
        
    def forward(self, g):
        x = g.coords
        x = F.dropout(x, p=config.dropout, training=self.training)
        x = F.elu(self.layer1(x, g.edge_index))
        x = F.dropout(x, p=config.dropout, training=self.training)
        x = self.layer2(x, g.edge_index)
        x = global_add_pool(x, batch=g.batch)
        x = self.decoder(x)
        # return softmax(x)     # original
        return x

    def training_step(self, batch, batch_idx):
        x = batch   
        y = x.y
        y_hat = self(x)
        # loss = cross_entropy(y_hat, y)    # original
        loss = mae_loss(y_hat, y.float())
        # acc = accuracy(y_hat, y)            # original

        self.log("train_loss", loss)
        # self.log("train_acc", acc)          # original
        return loss
    
    def validation_step(self, batch, batch_idx):
        x = batch   
        y = x.y
        y_hat = self(x)
        # loss = cross_entropy(y_hat, y)    # original
        loss = mae_loss(y_hat, y.float())
        # acc = accuracy(y_hat, y)          # original
        self.log("valid_loss", loss)
        # self.log("valid_acc", acc)        # original

    def test_step(self, batch, batch_idx):
        x = batch   
        y = x.y
        y_hat = self(x)
        # loss = cross_entropy(y_hat, y)    # original
        loss = mae_loss(y_hat, y.float())
        # acc = accuracy(y_hat, y)            # original

        # y_pred_softmax = torch.log_softmax(y_hat, dim = 1)    # original
        # y_pred_tags = torch.argmax(y_pred_softmax, dim = 1)    # original
        # f1 = f1_score(y.detach().cpu().numpy(), y_pred_tags.detach().cpu().numpy(), average = 'weighted')   # original

        self.log("test_loss", loss)
        # self.log("test_acc", acc)         # original
        # self.log("test_f1", f1)           # original

    def configure_optimizers(self):
        optimizer = torch.optim.Adam(self.parameters(), lr=config.lr)
        return optimizer

GraphNets()

file_path = './graphein_model'
if not os.path.exists(file_path):
    os.mkdir(file_path)

checkpoint_callback = ModelCheckpoint(
    monitor="valid_loss",
    dirpath=file_path,
    filename="model-{epoch:02d}-{val_loss:.2f}",
    save_top_k=1,
    mode="min",
)

# data loader
train_loader = DataLoader(train, batch_size=config.batch_size, shuffle = True, drop_last = True)
valid_loader = DataLoader(valid, batch_size=32)
test_loader = DataLoader(test, batch_size=32)

# train model
model = GraphNets()
trainer = pl.Trainer(max_epochs=400, gpus=-1, callbacks=[checkpoint_callback])
trainer.fit(model, train_loader, valid_loader)

# evaluate on the model with the best validation set
best_model = GraphNets.load_from_checkpoint(checkpoint_callback.best_model_path)
out_best_test = trainer.test(best_model, test_loader)[0]
```

```
100%
104/104 [00:00<00:00, 256.05it/s]
/usr/local/lib/python3.7/dist-packages/torch_geometric/deprecation.py:12: UserWarning: 'data.DataLoader' is deprecated, use 'loader.DataLoader' instead
  warnings.warn(out)
GPU available: True, used: True
TPU available: False, using: 0 TPU cores
IPU available: False, using: 0 IPUs
LOCAL_RANK: 0 - CUDA_VISIBLE_DEVICES: [0]
Data(edge_index=[2, 312], node_id=[226], coords=[226, 3], name=[1], dist_mat=[1], num_nodes=226, y=511)
Data(edge_index=[2, 304], node_id=[231], coords=[231, 3], name=[1], dist_mat=[1], num_nodes=231, y=538)
Data(edge_index=[2, 313], node_id=[226], coords=[226, 3], name=[1], dist_mat=[1], num_nodes=226, y=516)
Data(edge_index=[2, 314], node_id=[225], coords=[225, 3], name=[1], dist_mat=[1], num_nodes=225, y=500)
Data(edge_index=[2, 328], node_id=[236], coords=[236, 3], name=[1], dist_mat=[1], num_nodes=236, y=609)
Data(edge_index=[2, 304], node_id=[231], coords=[231, 3], name=[1], dist_mat=[1], num_nodes=231, y=633)
Data(edge_index=[2, 319], node_id=[239], coords=[239, 3], name=[1], dist_mat=[1], num_nodes=239, y=440)
Data(edge_index=[2, 332], node_id=[236], coords=[236, 3], name=[1], dist_mat=[1], num_nodes=236, y=596)
Data(edge_index=[2, 338], node_id=[234], coords=[234, 3], name=[1], dist_mat=[1], num_nodes=234, y=516)
Data(edge_index=[2, 292], node_id=[222], coords=[222, 3], name=[1], dist_mat=[1], num_nodes=222, y=519)
Data(edge_index=[2, 318], node_id=[238], coords=[238, 3], name=[1], dist_mat=[1], num_nodes=238, y=509)
Data(edge_index=[2, 303], node_id=[219], coords=[219, 3], name=[1], dist_mat=[1], num_nodes=219, y=513)
Data(edge_index=[2, 317], node_id=[239], coords=[239, 3], name=[1], dist_mat=[1], num_nodes=239, y=473)
Data(edge_index=[2, 299], node_id=[231], coords=[231, 3], name=[1], dist_mat=[1], num_nodes=231, y=648)
Data(edge_index=[2, 301], node_id=[231], coords=[231, 3], name=[1], dist_mat=[1], num_nodes=231, y=630)
Data(edge_index=[2, 343], node_id=[240], coords=[240, 3], name=[1], dist_mat=[1], num_nodes=240, y=485)
Data(edge_index=[2, 300], node_id=[232], coords=[232, 3], name=[1], dist_mat=[1], num_nodes=232, y=628)
Data(edge_index=[2, 313], node_id=[235], coords=[235, 3], name=[1], dist_mat=[1], num_nodes=235, y=611)
Data(edge_index=[2, 324], node_id=[239], coords=[239, 3], name=[1], dist_mat=[1], num_nodes=239, y=526)
Data(edge_index=[2, 318], node_id=[238], coords=[238, 3], name=[1], dist_mat=[1], num_nodes=238, y=505)
Data(edge_index=[2, 308], node_id=[228], coords=[228, 3], name=[1], dist_mat=[1], num_nodes=228, y=514)
Data(edge_index=[2, 330], node_id=[228], coords=[228, 3], name=[1], dist_mat=[1], num_nodes=228, y=524)
Data(edge_index=[2, 303], node_id=[231], coords=[231, 3], name=[1], dist_mat=[1], num_nodes=231, y=618)
Data(edge_index=[2, 297], node_id=[232], coords=[232, 3], name=[1], dist_mat=[1], num_nodes=232, y=594)
Data(edge_index=[2, 313], node_id=[237], coords=[237, 3], name=[1], dist_mat=[1], num_nodes=237, y=510)
Data(edge_index=[2, 309], node_id=[223], coords=[223, 3], name=[1], dist_mat=[1], num_nodes=223, y=486)
Data(edge_index=[2, 307], node_id=[221], coords=[221, 3], name=[1], dist_mat=[1], num_nodes=221, y=495)
Data(edge_index=[2, 322], node_id=[239], coords=[239, 3], name=[1], dist_mat=[1], num_nodes=239, y=529)
Data(edge_index=[2, 296], node_id=[231], coords=[231, 3], name=[1], dist_mat=[1], num_nodes=231, y=513)
Data(edge_index=[2, 318], node_id=[224], coords=[224, 3], name=[1], dist_mat=[1], num_nodes=224, y=515)
Data(edge_index=[2, 332], node_id=[236], coords=[236, 3], name=[1], dist_mat=[1], num_nodes=236, y=608)
Data(edge_index=[2, 298], node_id=[231], coords=[231, 3], name=[1], dist_mat=[1], num_nodes=231, y=502)
Data(edge_index=[2, 302], node_id=[235], coords=[235, 3], name=[1], dist_mat=[1], num_nodes=235, y=633)
Data(edge_index=[2, 338], node_id=[236], coords=[236, 3], name=[1], dist_mat=[1], num_nodes=236, y=461)
Data(edge_index=[2, 298], node_id=[231], coords=[231, 3], name=[1], dist_mat=[1], num_nodes=231, y=515)
Data(edge_index=[2, 322], node_id=[239], coords=[239, 3], name=[1], dist_mat=[1], num_nodes=239, y=516)
Data(edge_index=[2, 315], node_id=[230], coords=[230, 3], name=[1], dist_mat=[1], num_nodes=230, y=514)
Data(edge_index=[2, 326], node_id=[239], coords=[239, 3], name=[1], dist_mat=[1], num_nodes=239, y=515)
Data(edge_index=[2, 321], node_id=[239], coords=[239, 3], name=[1], dist_mat=[1], num_nodes=239, y=446)
Data(edge_index=[2, 318], node_id=[238], coords=[238, 3], name=[1], dist_mat=[1], num_nodes=238, y=509)
Data(edge_index=[2, 336], node_id=[232], coords=[232, 3], name=[1], dist_mat=[1], num_nodes=232, y=592)
Data(edge_index=[2, 322], node_id=[225], coords=[225, 3], name=[1], dist_mat=[1], num_nodes=225, y=591)
Data(edge_index=[2, 291], node_id=[220], coords=[220, 3], name=[1], dist_mat=[1], num_nodes=220, y=507)
Data(edge_index=[2, 320], node_id=[237], coords=[237, 3], name=[1], dist_mat=[1], num_nodes=237, y=541)
Data(edge_index=[2, 328], node_id=[238], coords=[238, 3], name=[1], dist_mat=[1], num_nodes=238, y=523)
Data(edge_index=[2, 318], node_id=[239], coords=[239, 3], name=[1], dist_mat=[1], num_nodes=239, y=477)
Data(edge_index=[2, 297], node_id=[228], coords=[228, 3], name=[1], dist_mat=[1], num_nodes=228, y=499)
Data(edge_index=[2, 316], node_id=[226], coords=[226, 3], name=[1], dist_mat=[1], num_nodes=226, y=513)

  | Name    | Type    | Params
------------------------------------
0 | layer1  | GATConv | 12.3 K
1 | layer2  | GATConv | 16.4 K
2 | decoder | Linear  | 9     
------------------------------------
28.7 K    Trainable params
0         Non-trainable params
28.7 K    Total params
0.115     Total estimated model params size (MB)
/usr/local/lib/python3.7/dist-packages/pytorch_lightning/callbacks/model_checkpoint.py:631: UserWarning: Checkpoint directory /content/google_drive/MyDrive/Colab Notebooks/AlphaFold_graph/graphein_model exists and is not empty.
  rank_zero_warn(f"Checkpoint directory {dirpath} exists and is not empty.")
/usr/local/lib/python3.7/dist-packages/pytorch_lightning/trainer/data_loading.py:133: UserWarning: The dataloader, val_dataloader 0, does not have many workers which may be a bottleneck. Consider increasing the value of the `num_workers` argument` (try 8 which is the number of cpus on this machine) in the `DataLoader` init to improve performance.
  f"The dataloader, {name}, does not have many workers which may be a bottleneck."
---------------------------------------------------------------------------
TypeError                                 Traceback (most recent call last)
[<ipython-input-7-a9f77b2f40bf>](https://localhost:8080/#) in <module>()
    191 model = GraphNets()
    192 trainer = pl.Trainer(max_epochs=400, gpus=-1, callbacks=[checkpoint_callback])
--> 193 trainer.fit(model, train_loader, valid_loader)
    194 
    195 # evaluate on the model with the best validation set

19 frames
[/usr/local/lib/python3.7/dist-packages/torch/nn/functional.py](https://localhost:8080/#) in dropout(input, p, training, inplace)
   1167     if p < 0.0 or p > 1.0:
   1168         raise ValueError("dropout probability has to be between 0 and 1, " "but got {}".format(p))
-> 1169     return _VF.dropout_(input, p, training) if inplace else _VF.dropout(input, p, training)
   1170 
   1171 

TypeError: dropout(): argument 'input' (position 1) must be Tensor, not list
```

Do you know what could be the possibility that caused the difference between input graphs from `pdb_code` and `pdb_path`?
In particular, I want to understand this part, what does it do?

```python
# other formatting (?)
for i in pyg_list:
    if i.coords[0].shape[0] == len(i.node_id):
        pass
    else:
        print(i)
        pyg_list.remove(i)
```

Hey @johnnytam100, no problem at all. I’ll take a closer look at your code later today.

With respect to the code block you quoted:

```python
# other formatting (?)
for i in pyg_list:
    if i.coords[0].shape[0] == len(i.node_id):
        pass
    else:
        print(i)
        pyg_list.remove(i) 
```

This loops over the list of converted graphs, and simply checks if the shape of the coordinate array matches the number of nodes in the graph. E.g. do we have a coordinate for each node and do we have a node for each coordinate. If these don’t match, we remove the graph from the list. This can throw off indexing with labels so be careful in using it.
So, I'm not sure why this would be different between the graphs created from pdb files and from pdb codes but I think the problem is here:

```python
for (idx, g), p in zip(enumerate(pyg_list), path_list):

    if not fp_df.loc[fp_df["uuid"]==p[21:26]][label_col].isnull().values[0]:

        # g.y = y_list[idx]             # original
        g.y = int(fp_df.loc[fp_df["uuid"]==p[21:26]][label_col].values[0])  # regression
        g.coords = torch.FloatTensor(g.coords[0])
```

From what I understand, you're checking to see if the dataset has a label for a particular example. If it does, you assign the label to `g.y` and you convert the coordinates to `FloatTensors`. The problem is that your list of graphs (`pyg_list`) still contains graphs that don't have a label. You've converted the graphs that have a label correctly but you haven't removed the graphs that don't have a label and so some of them will have list types for `g.coords`. This is what causes the problem when calling `F.dropout()` in the model.

I think the correct way to do this is a very simple fix:

```python
for (idx, g), p in zip(enumerate(pyg_list), path_list):

    if not fp_df.loc[fp_df["uuid"]==p[21:26]][label_col].isnull().values[0]:

        # g.y = y_list[idx]             # original
        g.y = int(fp_df.loc[fp_df["uuid"]==p[21:26]][label_col].values[0])  # regression
        g.coords = torch.FloatTensor(g.coords[0])
    else:
        pyg_list.remove(g)
```
@a-r-j Thank you so much for helping out!!! Yes, you exactly described what I was trying to do. I wrote something very similar before, but then there is another error:

```
100%
104/104 [00:00<00:00, 338.44it/s]
---------------------------------------------------------------------------
AttributeError                            Traceback (most recent call last)
[<ipython-input-87-49aa837a2ea3>](https://localhost:8080/#) in <module>()
     64 # other formatting (?)
     65 for i in pyg_list:
---> 66     if i.coords.shape[0] == len(i.node_id):        # <---- here
     67         pass
     68     else:

AttributeError: 'list' object has no attribute 'shape'
```

However, I now got a fix that I don't know why: by writing two consecutive loops to remove the graph without `y`.

```python
# Load
fp_df = pd.read_csv("./20220307_fpbase_all.csv")

# Label col
label_col = "states.0.em_max"

# MAE loss
mae_loss = nn.L1Loss()

# graphs from pdb_path
path_list = []
graph_list = []

for path in glob.iglob('./selected_grep-ATOM/*.p'):
  path_list.append(path)

path_list.sort()

for path in path_list:
    with open(path, 'rb') as f:  # notice the r instead of w
        graph = pickle.load(f)
        graph_list.append(graph)

# nx2pyg
format_convertor = GraphFormatConvertor('nx', 'pyg',
                                        verbose = 'gnn',
                                        columns = None)

pyg_list = [format_convertor(graph) for graph in tqdm(graph_list)]

# assign target
for (idx, g), p in zip(enumerate(pyg_list), path_list):

    if not fp_df.loc[fp_df["uuid"]==p[21:26]][label_col].isnull().values[0]:

        # g.y = y_list[idx]             # original
        g.y = int(fp_df.loc[fp_df["uuid"]==p[21:26]][label_col].values[0]) 
    
    g.coords = torch.FloatTensor(g.coords[0])

# other formatting (?)
for i in pyg_list:
    if i.coords.shape[0] == len(i.node_id): 
        pass
    else:
        print(i)
        pyg_list.remove(i)

for i in pyg_list:
    if i.y == None:
        print(i)
        pyg_list.remove(i)

# still have one graph don't have y, I don't know why

for i in pyg_list:
    if i.y == None:
        print(i)
        pyg_list.remove(i)

# now all graphs have y
```

Fix patch:
diff --git a/CHANGELOG.md b/CHANGELOG.md
index cda4fe67..6fae16d9 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,5 +1,7 @@
-### 1.2.2 - Unreleased
+# 1.2.2 - Unreleased
 * [Feature] - #141 adds edge construction based on sequence distance.
+* [Feature] - #143 adds equality and isomorphism testing functions between graphs, nodes and edges ([#142](https://github.com/a-r-j/graphein/issues/142))
+
 
 ### 1.2.1 - 16/3/21
 
diff --git a/graphein/__init__.py b/graphein/__init__.py
index c7ba6032..9b5820a6 100644
--- a/graphein/__init__.py
+++ b/graphein/__init__.py
@@ -6,6 +6,7 @@
 # Code Repository: https://github.com/a-r-j/graphein
 from .protein import *
 from .rna import *
+from .testing import *
 
 # from ._version import get_versions
 


Test patch:
diff --git a/graphein/testing/__init__.py b/graphein/testing/__init__.py
new file mode 100644
index 00000000..16281fe0
--- /dev/null
+++ b/graphein/testing/__init__.py
@@ -0,0 +1,1 @@
+from .utils import *
diff --git a/graphein/testing/utils.py b/graphein/testing/utils.py
new file mode 100644
index 00000000..b413c658
--- /dev/null
+++ b/graphein/testing/utils.py
@@ -0,0 +1,184 @@
+"""Testing utilities for the Graphein library."""
+# %%
+# Graphein
+# Author: Arian Jamasb <arian@jamasb.io>
+# License: MIT
+# Project Website: https://github.com/a-r-j/graphein
+# Code Repository: https://github.com/a-r-j/graphein
+
+import logging as log
+from ast import Call
+from typing import Any, Callable, Dict
+
+import networkx as nx
+import numpy as np
+
+
+def compare_exact(first: Dict[str, Any], second: Dict[str, Any]) -> bool:
+    """Return whether two dicts of arrays are exactly equal.
+
+    :param first: The first dictionary.
+    :type first: Dict[str, Any]
+    :param second: The second dictionary.
+    :type second: Dict[str, Any]
+    :return: ``True`` if the dictionaries are exactly equal, ``False`` otherwise.
+    :rtype: bool
+    """
+    if first.keys() != second.keys():
+        return False
+    return all(np.array_equal(first[key], second[key]) for key in first)
+
+
+def compare_approximate(first, second):
+    """Return whether two dicts of arrays are approximates equal.
+
+    :param first: The first dictionary.
+    :type first: Dict[str, Any]
+    :param second: The second dictionary.
+    :type second: Dict[str, Any]
+    :return: ``True`` if the dictionaries are approx equal, ``False`` otherwise.
+    :rtype: bool
+    """
+    if first.keys() != second.keys():
+        return False
+    return all(np.allclose(first[key], second[key]) for key in first)
+
+
+def graphs_isomorphic(g: nx.Graph, h: nx.Graph) -> bool:
+    """Checks for structural isomorphism between two graphs: ``g`` and ``h``.
+
+    :param g: The first graph.
+    :type g: :class:`networkx.Graph`
+    :param h: The second graph.
+    :type h: :class:`networkx.Graph`
+    :return: ``True`` if the graphs are isomorphic, ``False`` otherwise.
+    :rtype: bool
+    """
+    return nx.is_isomorphic(g, h)
+
+
+def nodes_equal(g: nx.Graph, h: nx.Graph) -> bool:
+    """Checks whether two graphs have the same nodes.
+
+    :param g: The first graph.
+    :type g: :class:`networkx.Graph`
+    :param h: The second graph.
+    :type h: :class:`networkx.Graph`
+    :raises AssertionError: If the graphs do not contain the same nodes
+    """
+    for n in g.nodes():
+        if n not in h.nodes():
+            log.info(f"Node {n} (graph g) not in graph h")
+            return False
+    for n in h.nodes():
+        if n not in g.nodes():
+            log.info(f"Node {n} (graph h) not in graph g")
+            return False
+    return True
+
+
+def edges_equal(g: nx.Graph, h: nx.Graph) -> bool:
+    """Checks whether two graphs have the same edges.
+
+    :param g: The first graph.
+    :type g: :class:`networkx.Graph`
+    :param h: The second graph.
+    :type h: :class:`networkx.Graph`
+    :raises AssertionError: If the graphs do not contain the same nodes
+    """
+    for u, v in g.edges():
+        if (u, v) not in h.edges():
+            log.info(f"Edge {u}-{v} (graph g) not in graph h")
+            return False
+    for u, v in h.edges():
+        if (u, v) not in g.edges():
+            log.info(f"Edge {u}-{v} (graph h) not in graph g")
+            return False
+    return True
+
+
+def edge_data_equal(
+    g: nx.Graph, h: nx.Graph, comparison_func: Callable = compare_exact
+) -> bool:
+    """Checks whether two graphs have the same edge features.
+
+    :param g: The first graph.
+    :type g: :class:`networkx.Graph`
+    :param h: The second graph.
+    :type h: :class:`networkx.Graph`
+    :param comparison_func: Matching function for edge features.
+        Takes two edge feature dictionaries and returns ``True`` if they are
+        equal. Defaults to :func:`compare_exact`
+    :type node_match_func: Callable
+    :returns: ``True`` if the graphs have the same node features, ``False``
+        otherwise.
+    :rtype: bool
+    """
+    if not edges_equal(g, h):
+        log.info("Edge lists do not match")
+        return False
+    for (u, v) in g.edges():
+        if not compare_exact(g.edges[u, v], h.edges[u, v]):
+            log.info(f"Edge {u}-{v} (graph g) features do not match graph h")
+            return False
+    for (u, v) in h.edges():
+        if not compare_exact(g.edges[u, v], h.edges[u, v]):
+            log.info(f"Edge {u}-{v} (graph h) features do not match graph g")
+            return False
+    return True
+
+
+def node_data_equal(
+    g: nx.Graph, h: nx.Graph, comparison_func: Callable = compare_exact
+) -> bool:
+    """Checks whether two graphs have the same node features.
+
+    :param g: The first graph.
+    :type g: :class:`networkx.Graph`
+    :param h: The second graph.
+    :type h: :class:`networkx.Graph`
+    :param comparison_func: Matching function for node features.
+        Takes two node dictionaries and returns True if they are equal.
+        Defaults to :func:`compare_exact`
+    :type comparison_func: Callable
+    :returns: ``True`` if the graphs have the same node features, ``False`` otherwise.
+    :rtype: bool
+    """
+    if not nodes_equal(g, h):
+        return False
+    for n in g.nodes():
+        if not compare_exact(g.nodes[n], h.nodes[n]):
+            log.info(f"Node {n} (graph g) features do not match graph h")
+            return False
+    for n in h.nodes():
+        if not compare_exact(g.nodes[n], h.nodes[n]):
+            log.info(f"Node {n} (graph h) features do not match graph g")
+            return False
+    return True
+
+
+def graphs_equal(
+    g: nx.Graph,
+    h: nx.Graph,
+    node_match_func: Callable = compare_exact,
+    edge_match_func: Callable = compare_exact,
+) -> bool:
+    """Asserts whether two graphs are equal
+    (structural isomorphism and edge and node features match)
+
+    :param g: The first graph.
+    :type g: :class:`networkx.Graph`
+    :param h: The second graph.
+    :type h: :class:`networkx.Graph`
+    :param node_match_func: Matching function for node features.
+        Takes two node dictionaries and returns True if they are equal.
+        Defaults to :func:`compare_exact`
+    :type node_match_func: Callable
+    :param edge_match_func: Matching function for edge features.
+        A function that takes two edge dictionaries and returns ``True``
+        if they are equal. Defaults to :func:`compare_exact`
+    :type edge_match_func: Callable
+    :return: ``True`` if the graphs are equal, ``False`` otherwise.
+    :rtype: bool
+    """
+    return nx.is_isomorphic(g, h, node_match_func, edge_match_func)
diff --git a/tests/protein/test_data/1lds.pdb b/tests/protein/test_data/1lds.pdb
new file mode 100644
index 00000000..0053b93d
--- /dev/null
+++ b/tests/protein/test_data/1lds.pdb
@@ -0,0 +1,1264 @@
+HEADER    IMMUNE SYSTEM                           09-APR-02   1LDS              
+TITLE     CRYSTAL STRUCTURE OF MONOMERIC HUMAN BETA-2-MICROGLOBULIN             
+COMPND    MOL_ID: 1;                                                            
+COMPND   2 MOLECULE: BETA-2-MICROGLOBULIN;                                      
+COMPND   3 CHAIN: A;                                                            
+COMPND   4 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: B2M;                                                           
+SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
+SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
+SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21DE3;                                   
+SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
+SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PET23A;                                    
+SOURCE  11 EXPRESSION_SYSTEM_PLASMID: PINKWT                                    
+KEYWDS    IMMUNOGLOBULIN CONSTANT DOMAIN, IMMUNE SYSTEM                         
+EXPDTA    X-RAY DIFFRACTION                                                     
+AUTHOR    C.H.TRINH,D.P.SMITH,A.P.KALVERDA,S.E.V.PHILLIPS,S.E.RADFORD           
+REVDAT   3   24-FEB-09 1LDS    1       VERSN                                    
+REVDAT   2   01-APR-03 1LDS    1       JRNL                                     
+REVDAT   1   31-JUL-02 1LDS    0                                                
+JRNL        AUTH   C.H.TRINH,D.P.SMITH,A.P.KALVERDA,S.E.PHILLIPS,               
+JRNL        AUTH 2 S.E.RADFORD                                                  
+JRNL        TITL   CRYSTAL STRUCTURE OF MONOMERIC HUMAN                         
+JRNL        TITL 2 BETA-2-MICROGLOBULIN REVEALS CLUES TO ITS                    
+JRNL        TITL 3 AMYLOIDOGENIC PROPERTIES.                                    
+JRNL        REF    PROC.NATL.ACAD.SCI.USA        V.  99  9771 2002              
+JRNL        REFN                   ISSN 0027-8424                               
+JRNL        PMID   12119416                                                     
+JRNL        DOI    10.1073/PNAS.152337399                                       
+REMARK   1                                                                      
+REMARK   2                                                                      
+REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
+REMARK   3                                                                      
+REMARK   3 REFINEMENT.                                                          
+REMARK   3   PROGRAM     : CNS 1.0                                              
+REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
+REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
+REMARK   3               : READ,RICE,SIMONSON,WARREN                            
+REMARK   3                                                                      
+REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
+REMARK   3                                                                      
+REMARK   3  DATA USED IN REFINEMENT.                                            
+REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
+REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 26.70                          
+REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
+REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
+REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
+REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 96.9                           
+REMARK   3   NUMBER OF REFLECTIONS             : 9565                           
+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 SET) : 0.187                           
+REMARK   3   FREE R VALUE                     : 0.233                           
+REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
+REMARK   3   FREE R VALUE TEST SET COUNT      : 498                             
+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           : NULL                         
+REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.80                         
+REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.87                         
+REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
+REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
+REMARK   3   BIN R VALUE           (WORKING SET) : 0.2100                       
+REMARK   3   BIN FREE R VALUE                    : 0.2350                       
+REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
+REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 51                           
+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            : 809                                     
+REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
+REMARK   3   HETEROGEN ATOMS          : 1                                       
+REMARK   3   SOLVENT ATOMS            : 103                                     
+REMARK   3                                                                      
+REMARK   3  B VALUES.                                                           
+REMARK   3   FROM WILSON PLOT           (A**2) : 10.28                          
+REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
+REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
+REMARK   3    B11 (A**2) : 2.12500                                              
+REMARK   3    B22 (A**2) : -2.09500                                             
+REMARK   3    B33 (A**2) : -0.03000                                             
+REMARK   3    B12 (A**2) : 0.00000                                              
+REMARK   3    B13 (A**2) : -0.01700                                             
+REMARK   3    B23 (A**2) : 0.00000                                              
+REMARK   3                                                                      
+REMARK   3  ESTIMATED COORDINATE ERROR.                                         
+REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.18                            
+REMARK   3   ESD FROM SIGMAA              (A) : 0.23                            
+REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
+REMARK   3                                                                      
+REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
+REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.06                            
+REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.11                            
+REMARK   3                                                                      
+REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
+REMARK   3   BOND LENGTHS                 (A) : 0.005                           
+REMARK   3   BOND ANGLES            (DEGREES) : 1.45                            
+REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 26.42                           
+REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.61                            
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL MODEL : ANISOTROPIC                               
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
+REMARK   3   MAIN-CHAIN BOND              (A**2) : 4.827 ; NULL                 
+REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 5.479 ; NULL                 
+REMARK   3   SIDE-CHAIN BOND              (A**2) : 7.266 ; NULL                 
+REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 9.501 ; NULL                 
+REMARK   3                                                                      
+REMARK   3  BULK SOLVENT MODELING.                                              
+REMARK   3   METHOD USED : NULL                                                 
+REMARK   3   KSOL        : NULL                                                 
+REMARK   3   BSOL        : NULL                                                 
+REMARK   3                                                                      
+REMARK   3  NCS MODEL : NULL                                                    
+REMARK   3                                                                      
+REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
+REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
+REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
+REMARK   3                                                                      
+REMARK   3  PARAMETER FILE  1  : NULL                                           
+REMARK   3  TOPOLOGY FILE  1   : NULL                                           
+REMARK   3                                                                      
+REMARK   3  OTHER REFINEMENT REMARKS: MAXIMUM LIKELIHOOD TARGET USING           
+REMARK   3  AMPLITUDES AS IMPLEMENTED IN CNS                                    
+REMARK   4                                                                      
+REMARK   4 1LDS COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
+REMARK 100                                                                      
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-APR-02.                  
+REMARK 100 THE RCSB ID CODE IS RCSB015863.                                      
+REMARK 200                                                                      
+REMARK 200 EXPERIMENTAL DETAILS                                                 
+REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
+REMARK 200  DATE OF DATA COLLECTION        : 25-JUN-01                          
+REMARK 200  TEMPERATURE           (KELVIN) : 100                                
+REMARK 200  PH                             : 5.7                                
+REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
+REMARK 200                                                                      
+REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
+REMARK 200  RADIATION SOURCE               : SRS                                
+REMARK 200  BEAMLINE                       : PX14.2                             
+REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
+REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
+REMARK 200  WAVELENGTH OR RANGE        (A) : 0.979                              
+REMARK 200  MONOCHROMATOR                  : SI (111)                           
+REMARK 200  OPTICS                         : NULL                               
+REMARK 200                                                                      
+REMARK 200  DETECTOR TYPE                  : CCD                                
+REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
+REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
+REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
+REMARK 200                                                                      
+REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9604                               
+REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
+REMARK 200  RESOLUTION RANGE LOW       (A) : 26.700                             
+REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
+REMARK 200                                                                      
+REMARK 200 OVERALL.                                                             
+REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.9                               
+REMARK 200  DATA REDUNDANCY                : 3.700                              
+REMARK 200  R MERGE                    (I) : 0.04100                            
+REMARK 200  R SYM                      (I) : 0.03500                            
+REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.8000                            
+REMARK 200                                                                      
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.90                     
+REMARK 200  COMPLETENESS FOR SHELL     (%) : 90.6                               
+REMARK 200  DATA REDUNDANCY IN SHELL       : 3.40                               
+REMARK 200  R MERGE FOR SHELL          (I) : 0.07300                            
+REMARK 200  R SYM FOR SHELL            (I) : 0.06200                            
+REMARK 200  <I/SIGMA(I)> FOR SHELL         : 9.600                              
+REMARK 200                                                                      
+REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
+REMARK 200 SOFTWARE USED: AMORE                                                 
+REMARK 200 STARTING MODEL: PDB ENTRY 1DUZ                                       
+REMARK 200                                                                      
+REMARK 200 REMARK: NULL                                                         
+REMARK 280                                                                      
+REMARK 280 CRYSTAL                                                              
+REMARK 280 SOLVENT CONTENT, VS   (%): 44.20                                     
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20                     
+REMARK 280                                                                      
+REMARK 280 CRYSTALLIZATION CONDITIONS: 4-8% (W/V) PEG4000, 20%                  
+REMARK 280  ISOPROPANOL, 100MM SODIUM CITRATE, PH 5.7, VAPOR DIFFUSION,         
+REMARK 280  SITTING DROP, TEMPERATURE 289K                                      
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
+REMARK 290                                                                      
+REMARK 290      SYMOP   SYMMETRY                                                
+REMARK 290     NNNMMM   OPERATOR                                                
+REMARK 290       1555   X,Y,Z                                                   
+REMARK 290       2555   -X,Y,-Z                                                 
+REMARK 290       3555   X+1/2,Y+1/2,Z                                           
+REMARK 290       4555   -X+1/2,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        0.00000            
+REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
+REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       38.71250            
+REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       14.54550            
+REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
+REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       38.71250            
+REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       14.54550            
+REMARK 290   SMTRY3   4  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 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
+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     ARG A    97                                                      
+REMARK 465     ASP A    98                                                      
+REMARK 465     MET A    99                                                      
+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    ASN A  17       69.07   -150.48                                   
+REMARK 500    SER A  57      -85.61   -103.73                                   
+REMARK 500    GLU A  74       -5.78    -58.74                                   
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 620                                                                      
+REMARK 620 METAL COORDINATION                                                   
+REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
+REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                            
+REMARK 620                                                                      
+REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
+REMARK 620                              NA A 100  NA                            
+REMARK 620 N RES CSSEQI ATOM                                                    
+REMARK 620 1 HIS A  84   O                                                      
+REMARK 620 2 LEU A  87   O    86.1                                              
+REMARK 620 3 HOH A 138   O    94.7  80.7                                        
+REMARK 620 4 HOH A 123   O    85.0 170.4  96.5                                  
+REMARK 620 5 HOH A 203   O    86.4  83.7 164.3  99.2                            
+REMARK 620 6 HOH A 141   O   170.8  84.7  83.4 104.1  93.1                      
+REMARK 620 N                    1     2     3     4     5                       
+REMARK 800                                                                      
+REMARK 800 SITE                                                                 
+REMARK 800 SITE_IDENTIFIER: AC1                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 100                  
+REMARK 900                                                                      
+REMARK 900 RELATED ENTRIES                                                      
+REMARK 900 RELATED ID: 1DUZ   RELATED DB: PDB                                   
+REMARK 900 HUMAN CLASS I HISTOCOMPATIBILITY ANTIGEN (HLA-A 0201) IN             
+REMARK 900 COMPLEX WITH A NONAMERIC PEPTIDE FROM HTLV-1 TAX PROTEIN             
+DBREF  1LDS A    1    99  UNP    P61769   B2MG_HUMAN      21    119             
+SEQADV 1LDS MET A    0  UNP  P61769              INITIATING MET                 
+SEQRES   1 A  100  MET ILE GLN ARG THR PRO LYS ILE GLN VAL TYR SER ARG          
+SEQRES   2 A  100  HIS PRO ALA GLU ASN GLY LYS SER ASN PHE LEU ASN CYS          
+SEQRES   3 A  100  TYR VAL SER GLY PHE HIS PRO SER ASP ILE GLU VAL ASP          
+SEQRES   4 A  100  LEU LEU LYS ASN GLY GLU ARG ILE GLU LYS VAL GLU HIS          
+SEQRES   5 A  100  SER ASP LEU SER PHE SER LYS ASP TRP SER PHE TYR LEU          
+SEQRES   6 A  100  LEU TYR TYR THR GLU PHE THR PRO THR GLU LYS ASP GLU          
+SEQRES   7 A  100  TYR ALA CYS ARG VAL ASN HIS VAL THR LEU SER GLN PRO          
+SEQRES   8 A  100  LYS ILE VAL LYS TRP ASP ARG ASP MET                          
+HET     NA  A 100       1                                                       
+HETNAM      NA SODIUM ION                                                       
+FORMUL   2   NA    NA 1+                                                        
+FORMUL   3  HOH   *103(H2 O)                                                    
+HELIX    1   1 PRO A   14  GLY A   18  5                                   5    
+SHEET    1   A 4 LYS A   6  ARG A  12  0                                        
+SHEET    2   A 4 PHE A  22  PHE A  30 -1  O  ASN A  24   N  TYR A  10           
+SHEET    3   A 4 PHE A  62  GLU A  69 -1  O  LEU A  64   N  VAL A  27           
+SHEET    4   A 4 HIS A  51  PHE A  56 -1  N  SER A  55   O  TYR A  63           
+SHEET    1   B 4 GLU A  44  ARG A  45  0                                        
+SHEET    2   B 4 GLU A  36  LYS A  41 -1  N  LYS A  41   O  GLU A  44           
+SHEET    3   B 4 TYR A  78  ASN A  83 -1  O  ALA A  79   N  LEU A  40           
+SHEET    4   B 4 LYS A  91  LYS A  94 -1  O  LYS A  91   N  VAL A  82           
+SSBOND   1 CYS A   25    CYS A   80                          1555   1555  2.03  
+LINK        NA    NA A 100                 O   HIS A  84     1555   1555  2.35  
+LINK        NA    NA A 100                 O   LEU A  87     1555   1555  2.25  
+LINK        NA    NA A 100                 O   HOH A 138     1555   1555  2.39  
+LINK        NA    NA A 100                 O   HOH A 123     1555   1555  2.41  
+LINK        NA    NA A 100                 O   HOH A 203     1555   1555  2.17  
+LINK        NA    NA A 100                 O   HOH A 141     1555   1555  2.72  
+CISPEP   1 HIS A   31    PRO A   32          0         0.09                     
+SITE     1 AC1  7 ALA A  15  HIS A  84  LEU A  87  HOH A 123                    
+SITE     2 AC1  7 HOH A 138  HOH A 141  HOH A 203                               
+CRYST1   77.425   29.091   54.644  90.00 121.64  90.00 C 1 2 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      0.012916  0.000000  0.007958        0.00000                         
+SCALE2      0.000000  0.034375  0.000000        0.00000                         
+SCALE3      0.000000  0.000000  0.021495        0.00000                         
+ATOM      1  N   MET A   0      14.003  -8.253 -10.050  1.00  5.09           N  
+ATOM      2  CA  MET A   0      14.650  -7.671  -8.841  1.00  6.67           C  
+ATOM      3  C   MET A   0      15.800  -8.546  -8.377  1.00 12.68           C  
+ATOM      4  O   MET A   0      15.891  -9.719  -8.736  1.00  5.87           O  
+ATOM      5  CB  MET A   0      13.634  -7.534  -7.696  1.00 11.41           C  
+ATOM      6  CG  MET A   0      13.079  -8.852  -7.135  1.00 11.30           C  
+ATOM      7  SD  MET A   0      14.188  -9.791  -6.025  1.00 10.13           S  
+ATOM      8  CE  MET A   0      13.958  -8.900  -4.484  1.00 14.90           C  
+ATOM      9  N   ILE A   1      16.684  -7.962  -7.582  1.00  8.98           N  
+ATOM     10  CA  ILE A   1      17.803  -8.707  -7.032  1.00  9.20           C  
+ATOM     11  C   ILE A   1      18.180  -8.089  -5.696  1.00  7.90           C  
+ATOM     12  O   ILE A   1      18.109  -6.873  -5.519  1.00  6.02           O  
+ATOM     13  CB  ILE A   1      19.036  -8.681  -7.971  1.00  6.03           C  
+ATOM     14  CG1 ILE A   1      20.099  -9.653  -7.452  1.00 11.88           C  
+ATOM     15  CG2 ILE A   1      19.613  -7.275  -8.049  1.00  9.54           C  
+ATOM     16  CD1 ILE A   1      21.271  -9.857  -8.397  1.00 18.94           C  
+ATOM     17  N   GLN A   2      18.532  -8.932  -4.737  1.00  2.02           N  
+ATOM     18  CA  GLN A   2      18.963  -8.432  -3.443  1.00  3.60           C  
+ATOM     19  C   GLN A   2      20.179  -9.236  -3.028  1.00  6.70           C  
+ATOM     20  O   GLN A   2      20.237 -10.455  -3.217  1.00  4.11           O  
+ATOM     21  CB  GLN A   2      17.846  -8.511  -2.395  1.00  5.72           C  
+ATOM     22  CG  GLN A   2      17.176  -9.856  -2.228  1.00  5.03           C  
+ATOM     23  CD  GLN A   2      15.974  -9.762  -1.307  1.00 13.57           C  
+ATOM     24  OE1 GLN A   2      15.234  -8.775  -1.339  1.00  9.05           O  
+ATOM     25  NE2 GLN A   2      15.764 -10.788  -0.492  1.00  5.72           N  
+ATOM     26  N   ARG A   3      21.168  -8.529  -2.498  1.00  4.85           N  
+ATOM     27  CA  ARG A   3      22.415  -9.140  -2.074  1.00  4.56           C  
+ATOM     28  C   ARG A   3      22.789  -8.617  -0.702  1.00  6.67           C  
+ATOM     29  O   ARG A   3      22.768  -7.407  -0.464  1.00  4.84           O  
+ATOM     30  CB  ARG A   3      23.525  -8.797  -3.068  1.00  2.94           C  
+ATOM     31  CG  ARG A   3      23.373  -9.451  -4.433  1.00  9.10           C  
+ATOM     32  CD  ARG A   3      23.927 -10.871  -4.411  1.00 25.83           C  
+ATOM     33  NE  ARG A   3      23.755 -11.559  -5.688  1.00 34.70           N  
+ATOM     34  CZ  ARG A   3      22.621 -12.126  -6.086  1.00 49.71           C  
+ATOM     35  NH1 ARG A   3      21.551 -12.092  -5.304  1.00 17.27           N  
+ATOM     36  NH2 ARG A   3      22.556 -12.728  -7.267  1.00 46.57           N  
+ATOM     37  N   THR A   4      23.119  -9.532   0.200  1.00  2.21           N  
+ATOM     38  CA  THR A   4      23.507  -9.154   1.550  1.00  5.05           C  
+ATOM     39  C   THR A   4      24.901  -8.527   1.496  1.00  5.01           C  
+ATOM     40  O   THR A   4      25.794  -9.018   0.804  1.00  3.01           O  
+ATOM     41  CB  THR A   4      23.519 -10.381   2.494  1.00 14.23           C  
+ATOM     42  OG1 THR A   4      23.796  -9.951   3.832  1.00 22.36           O  
+ATOM     43  CG2 THR A   4      24.575 -11.382   2.063  1.00 27.74           C  
+ATOM     44  N   PRO A   5      25.107  -7.426   2.225  1.00  1.97           N  
+ATOM     45  CA  PRO A   5      26.426  -6.794   2.192  1.00  6.40           C  
+ATOM     46  C   PRO A   5      27.532  -7.552   2.917  1.00  8.24           C  
+ATOM     47  O   PRO A   5      27.284  -8.236   3.912  1.00  7.61           O  
+ATOM     48  CB  PRO A   5      26.164  -5.432   2.834  1.00  8.26           C  
+ATOM     49  CG  PRO A   5      25.080  -5.734   3.823  1.00 12.08           C  
+ATOM     50  CD  PRO A   5      24.157  -6.629   3.023  1.00  6.41           C  
+ATOM     51  N   LYS A   6      28.749  -7.445   2.392  1.00  6.93           N  
+ATOM     52  CA  LYS A   6      29.902  -8.041   3.044  1.00  4.70           C  
+ATOM     53  C   LYS A   6      30.295  -6.894   3.974  1.00  6.41           C  
+ATOM     54  O   LYS A   6      30.212  -5.729   3.580  1.00  7.65           O  
+ATOM     55  CB  LYS A   6      31.023  -8.312   2.043  1.00 12.00           C  
+ATOM     56  CG  LYS A   6      32.255  -8.944   2.666  1.00 22.05           C  
+ATOM     57  CD  LYS A   6      33.317  -9.239   1.620  1.00 32.03           C  
+ATOM     58  CE  LYS A   6      34.503  -9.966   2.230  1.00 32.04           C  
+ATOM     59  NZ  LYS A   6      35.533 -10.293   1.204  1.00 46.88           N  
+ATOM     60  N   ILE A   7      30.706  -7.210   5.196  1.00  4.34           N  
+ATOM     61  CA  ILE A   7      31.067  -6.173   6.162  1.00  1.88           C  
+ATOM     62  C   ILE A   7      32.452  -6.416   6.753  1.00  5.24           C  
+ATOM     63  O   ILE A   7      32.716  -7.476   7.317  1.00  6.69           O  
+ATOM     64  CB  ILE A   7      30.034  -6.132   7.310  1.00  4.76           C  
+ATOM     65  CG1 ILE A   7      28.628  -5.930   6.735  1.00  6.32           C  
+ATOM     66  CG2 ILE A   7      30.381  -5.015   8.294  1.00 11.51           C  
+ATOM     67  CD1 ILE A   7      27.509  -6.191   7.732  1.00  4.95           C  
+ATOM     68  N   GLN A   8      33.334  -5.431   6.621  1.00  4.37           N  
+ATOM     69  CA  GLN A   8      34.688  -5.549   7.149  1.00  5.13           C  
+ATOM     70  C   GLN A   8      35.017  -4.327   7.994  1.00  7.32           C  
+ATOM     71  O   GLN A   8      34.800  -3.189   7.571  1.00  5.46           O  
+ATOM     72  CB  GLN A   8      35.688  -5.684   6.002  1.00  9.94           C  
+ATOM     73  CG  GLN A   8      35.350  -6.823   5.048  1.00  8.18           C  
+ATOM     74  CD  GLN A   8      36.251  -6.850   3.836  1.00 13.13           C  
+ATOM     75  OE1 GLN A   8      37.250  -7.572   3.803  1.00 15.63           O  
+ATOM     76  NE2 GLN A   8      35.913  -6.050   2.835  1.00  6.85           N  
+ATOM     77  N   VAL A   9      35.537  -4.576   9.192  1.00  3.97           N  
+ATOM     78  CA  VAL A   9      35.887  -3.508  10.125  1.00  4.60           C  
+ATOM     79  C   VAL A   9      37.386  -3.557  10.386  1.00  6.40           C  
+ATOM     80  O   VAL A   9      37.929  -4.588  10.779  1.00  7.54           O  
+ATOM     81  CB  VAL A   9      35.115  -3.675  11.443  1.00  2.56           C  
+ATOM     82  CG1 VAL A   9      35.305  -2.460  12.327  1.00  5.44           C  
+ATOM     83  CG2 VAL A   9      33.637  -3.889  11.142  1.00 10.30           C  
+ATOM     84  N   TYR A  10      38.053  -2.435  10.159  1.00  5.14           N  
+ATOM     85  CA  TYR A  10      39.499  -2.369  10.334  1.00  6.13           C  
+ATOM     86  C   TYR A  10      39.923  -0.945  10.651  1.00  4.18           C  
+ATOM     87  O   TYR A  10      39.119  -0.019  10.580  1.00  4.17           O  
+ATOM     88  CB  TYR A  10      40.196  -2.829   9.050  1.00  1.00           C  
+ATOM     89  CG  TYR A  10      39.696  -2.114   7.808  1.00  6.60           C  
+ATOM     90  CD1 TYR A  10      38.513  -2.507   7.183  1.00  8.01           C  
+ATOM     91  CD2 TYR A  10      40.392  -1.029   7.275  1.00  6.17           C  
+ATOM     92  CE1 TYR A  10      38.033  -1.838   6.056  1.00 12.92           C  
+ATOM     93  CE2 TYR A  10      39.919  -0.350   6.147  1.00  9.78           C  
+ATOM     94  CZ  TYR A  10      38.740  -0.763   5.544  1.00 15.25           C  
+ATOM     95  OH  TYR A  10      38.271  -0.109   4.428  1.00  9.94           O  
+ATOM     96  N   SER A  11      41.191  -0.775  11.007  1.00  7.39           N  
+ATOM     97  CA  SER A  11      41.710   0.548  11.319  1.00  9.46           C  
+ATOM     98  C   SER A  11      42.847   0.886  10.356  1.00  9.77           C  
+ATOM     99  O   SER A  11      43.539  -0.007   9.861  1.00  6.83           O  
+ATOM    100  CB  SER A  11      42.206   0.598  12.769  1.00  7.59           C  
+ATOM    101  OG  SER A  11      43.264  -0.317  12.976  1.00  8.88           O  
+ATOM    102  N   ARG A  12      43.023   2.176  10.085  1.00  4.95           N  
+ATOM    103  CA  ARG A  12      44.072   2.645   9.183  1.00  6.18           C  
+ATOM    104  C   ARG A  12      44.652   3.979   9.646  1.00  6.07           C  
+ATOM    105  O   ARG A  12      43.930   4.838  10.150  1.00  6.60           O  
+ATOM    106  CB  ARG A  12      43.513   2.826   7.767  1.00  5.71           C  
+ATOM    107  CG  ARG A  12      43.024   1.551   7.100  1.00  4.47           C  
+ATOM    108  CD  ARG A  12      44.174   0.731   6.543  1.00  6.11           C  
+ATOM    109  NE  ARG A  12      43.696  -0.424   5.787  1.00  8.26           N  
+ATOM    110  CZ  ARG A  12      43.437  -1.620   6.310  1.00  9.54           C  
+ATOM    111  NH1 ARG A  12      43.610  -1.841   7.607  1.00  8.16           N  
+ATOM    112  NH2 ARG A  12      43.002  -2.599   5.528  1.00 11.79           N  
+ATOM    113  N   HIS A  13      45.958   4.136   9.454  1.00  4.04           N  
+ATOM    114  CA  HIS A  13      46.677   5.359   9.801  1.00  6.70           C  
+ATOM    115  C   HIS A  13      47.051   6.033   8.483  1.00  5.07           C  
+ATOM    116  O   HIS A  13      47.717   5.425   7.647  1.00  7.55           O  
+ATOM    117  CB  HIS A  13      47.987   5.041  10.533  1.00  2.75           C  
+ATOM    118  CG  HIS A  13      47.809   4.340  11.842  1.00  6.07           C  
+ATOM    119  ND1 HIS A  13      47.484   5.005  13.005  1.00 12.03           N  
+ATOM    120  CD2 HIS A  13      47.945   3.036  12.180  1.00 10.08           C  
+ATOM    121  CE1 HIS A  13      47.432   4.142  14.003  1.00 11.54           C  
+ATOM    122  NE2 HIS A  13      47.707   2.940  13.529  1.00  7.25           N  
+ATOM    123  N   PRO A  14      46.616   7.285   8.266  1.00  5.98           N  
+ATOM    124  CA  PRO A  14      46.989   7.932   7.003  1.00 12.71           C  
+ATOM    125  C   PRO A  14      48.507   8.111   7.000  1.00 11.60           C  
+ATOM    126  O   PRO A  14      49.076   8.608   7.969  1.00 13.01           O  
+ATOM    127  CB  PRO A  14      46.230   9.258   7.056  1.00 12.82           C  
+ATOM    128  CG  PRO A  14      46.136   9.538   8.523  1.00 12.78           C  
+ATOM    129  CD  PRO A  14      45.800   8.182   9.101  1.00 11.54           C  
+ATOM    130  N   ALA A  15      49.160   7.695   5.918  1.00  5.64           N  
+ATOM    131  CA  ALA A  15      50.612   7.782   5.826  1.00  5.70           C  
+ATOM    132  C   ALA A  15      51.166   9.190   6.026  1.00  7.90           C  
+ATOM    133  O   ALA A  15      52.269   9.351   6.539  1.00  7.39           O  
+ATOM    134  CB  ALA A  15      51.084   7.227   4.487  1.00 12.69           C  
+ATOM    135  N   GLU A  16      50.403  10.201   5.620  1.00 12.94           N  
+ATOM    136  CA  GLU A  16      50.842  11.589   5.761  1.00 14.01           C  
+ATOM    137  C   GLU A  16      50.694  12.107   7.191  1.00 23.94           C  
+ATOM    138  O   GLU A  16      51.208  13.174   7.530  1.00 21.36           O  
+ATOM    139  CB  GLU A  16      50.053  12.493   4.808  1.00 19.19           C  
+ATOM    140  CG  GLU A  16      50.334  12.236   3.334  1.00 30.03           C  
+ATOM    141  CD  GLU A  16      49.565  13.172   2.418  1.00 58.54           C  
+ATOM    142  OE1 GLU A  16      49.778  13.111   1.188  1.00 59.53           O  
+ATOM    143  OE2 GLU A  16      48.748  13.968   2.926  1.00 62.60           O  
+ATOM    144  N   ASN A  17      49.993  11.347   8.026  1.00 15.27           N  
+ATOM    145  CA  ASN A  17      49.772  11.728   9.418  1.00 18.99           C  
+ATOM    146  C   ASN A  17      49.632  10.450  10.243  1.00 12.16           C  
+ATOM    147  O   ASN A  17      48.553  10.133  10.743  1.00 15.09           O  
+ATOM    148  CB  ASN A  17      48.501  12.572   9.524  1.00 19.27           C  
+ATOM    149  CG  ASN A  17      48.343  13.228  10.881  1.00 38.87           C  
+ATOM    150  OD1 ASN A  17      47.361  13.927  11.132  1.00 35.08           O  
+ATOM    151  ND2 ASN A  17      49.310  13.009  11.764  1.00 35.04           N  
+ATOM    152  N   GLY A  18      50.742   9.730  10.375  1.00 12.96           N  
+ATOM    153  CA  GLY A  18      50.767   8.468  11.097  1.00 10.52           C  
+ATOM    154  C   GLY A  18      50.160   8.392  12.484  1.00 21.05           C  
+ATOM    155  O   GLY A  18      49.694   7.325  12.889  1.00 12.95           O  
+ATOM    156  N   LYS A  19      50.167   9.499  13.221  1.00 12.38           N  
+ATOM    157  CA  LYS A  19      49.608   9.504  14.571  1.00 19.16           C  
+ATOM    158  C   LYS A  19      48.097   9.315  14.553  1.00 20.22           C  
+ATOM    159  O   LYS A  19      47.524   8.747  15.483  1.00 22.51           O  
+ATOM    160  CB  LYS A  19      49.950  10.812  15.291  1.00 16.70           C  
+ATOM    161  CG  LYS A  19      51.433  11.009  15.556  1.00 31.22           C  
+ATOM    162  CD  LYS A  19      51.684  12.324  16.282  1.00 59.25           C  
+ATOM    163  CE  LYS A  19      53.162  12.530  16.572  1.00 64.99           C  
+ATOM    164  NZ  LYS A  19      53.413  13.814  17.285  1.00 63.32           N  
+ATOM    165  N   SER A  20      47.454   9.796  13.493  1.00 11.40           N  
+ATOM    166  CA  SER A  20      46.008   9.672  13.359  1.00  6.65           C  
+ATOM    167  C   SER A  20      45.618   8.230  13.051  1.00 10.43           C  
+ATOM    168  O   SER A  20      46.307   7.539  12.302  1.00 11.75           O  
+ATOM    169  CB  SER A  20      45.496  10.588  12.245  1.00 15.33           C  
+ATOM    170  OG  SER A  20      45.703  11.948  12.577  1.00 36.09           O  
+ATOM    171  N   ASN A  21      44.508   7.792  13.634  1.00  8.97           N  
+ATOM    172  CA  ASN A  21      44.007   6.435  13.441  1.00  8.00           C  
+ATOM    173  C   ASN A  21      42.528   6.542  13.082  1.00  8.67           C  
+ATOM    174  O   ASN A  21      41.788   7.306  13.702  1.00  7.57           O  
+ATOM    175  CB  ASN A  21      44.178   5.638  14.736  1.00 10.57           C  
+ATOM    176  CG  ASN A  21      44.167   4.139  14.511  1.00 13.49           C  
+ATOM    177  OD1 ASN A  21      43.973   3.660  13.391  1.00  8.43           O  
+ATOM    178  ND2 ASN A  21      44.379   3.388  15.585  1.00  9.04           N  
+ATOM    179  N   PHE A  22      42.101   5.783  12.078  1.00  6.04           N  
+ATOM    180  CA  PHE A  22      40.711   5.815  11.643  1.00  7.04           C  
+ATOM    181  C   PHE A  22      40.033   4.455  11.702  1.00  3.00           C  
+ATOM    182  O   PHE A  22      40.598   3.445  11.279  1.00  5.44           O  
+ATOM    183  CB  PHE A  22      40.612   6.355  10.212  1.00  7.91           C  
+ATOM    184  CG  PHE A  22      40.952   7.815  10.088  1.00  8.60           C  
+ATOM    185  CD1 PHE A  22      42.255   8.261  10.290  1.00 16.28           C  
+ATOM    186  CD2 PHE A  22      39.964   8.745   9.779  1.00 10.20           C  
+ATOM    187  CE1 PHE A  22      42.571   9.615  10.185  1.00 19.03           C  
+ATOM    188  CE2 PHE A  22      40.268  10.101   9.673  1.00 12.26           C  
+ATOM    189  CZ  PHE A  22      41.575  10.537   9.876  1.00 14.52           C  
+ATOM    190  N   LEU A  23      38.817   4.445  12.236  1.00  6.48           N  
+ATOM    191  CA  LEU A  23      38.024   3.226  12.335  1.00  4.75           C  
+ATOM    192  C   LEU A  23      37.188   3.167  11.063  1.00  1.86           C  
+ATOM    193  O   LEU A  23      36.453   4.108  10.754  1.00  4.54           O  
+ATOM    194  CB  LEU A  23      37.112   3.280  13.561  1.00  6.12           C  
+ATOM    195  CG  LEU A  23      36.174   2.085  13.756  1.00  4.68           C  
+ATOM    196  CD1 LEU A  23      36.981   0.789  13.853  1.00  7.65           C  
+ATOM    197  CD2 LEU A  23      35.346   2.305  15.015  1.00  5.62           C  
+ATOM    198  N   ASN A  24      37.298   2.053  10.344  1.00  4.19           N  
+ATOM    199  CA  ASN A  24      36.600   1.859   9.076  1.00  6.68           C  
+ATOM    200  C   ASN A  24      35.612   0.704   9.050  1.00  3.97           C  
+ATOM    201  O   ASN A  24      35.865  -0.359   9.619  1.00  5.77           O  
+ATOM    202  CB  ASN A  24      37.612   1.589   7.956  1.00  7.29           C  
+ATOM    203  CG  ASN A  24      38.534   2.758   7.692  1.00  8.10           C  
+ATOM    204  OD1 ASN A  24      38.291   3.562   6.796  1.00 11.48           O  
+ATOM    205  ND2 ASN A  24      39.603   2.856   8.472  1.00  9.88           N  
+ATOM    206  N   CYS A  25      34.491   0.928   8.374  1.00  4.36           N  
+ATOM    207  CA  CYS A  25      33.486  -0.105   8.179  1.00  3.54           C  
+ATOM    208  C   CYS A  25      33.217  -0.101   6.684  1.00  7.24           C  
+ATOM    209  O   CYS A  25      32.603   0.831   6.160  1.00  7.80           O  
+ATOM    210  CB  CYS A  25      32.180   0.196   8.910  1.00  3.68           C  
+ATOM    211  SG  CYS A  25      31.013  -1.193   8.719  1.00  9.03           S  
+ATOM    212  N   TYR A  26      33.699  -1.129   5.996  1.00  2.86           N  
+ATOM    213  CA  TYR A  26      33.500  -1.233   4.562  1.00  3.52           C  
+ATOM    214  C   TYR A  26      32.368  -2.210   4.308  1.00  2.81           C  
+ATOM    215  O   TYR A  26      32.488  -3.398   4.599  1.00  4.50           O  
+ATOM    216  CB  TYR A  26      34.787  -1.713   3.887  1.00  2.87           C  
+ATOM    217  CG  TYR A  26      34.710  -1.796   2.384  1.00  6.30           C  
+ATOM    218  CD1 TYR A  26      34.150  -0.762   1.636  1.00  9.14           C  
+ATOM    219  CD2 TYR A  26      35.235  -2.896   1.702  1.00  6.28           C  
+ATOM    220  CE1 TYR A  26      34.115  -0.817   0.242  1.00 10.15           C  
+ATOM    221  CE2 TYR A  26      35.206  -2.960   0.309  1.00 10.27           C  
+ATOM    222  CZ  TYR A  26      34.647  -1.918  -0.412  1.00 16.27           C  
+ATOM    223  OH  TYR A  26      34.630  -1.970  -1.787  1.00 11.35           O  
+ATOM    224  N   VAL A  27      31.263  -1.690   3.778  1.00  2.53           N  
+ATOM    225  CA  VAL A  27      30.069  -2.484   3.480  1.00  1.00           C  
+ATOM    226  C   VAL A  27      30.013  -2.590   1.960  1.00  6.29           C  
+ATOM    227  O   VAL A  27      29.782  -1.598   1.272  1.00  4.64           O  
+ATOM    228  CB  VAL A  27      28.824  -1.771   4.032  1.00  3.85           C  
+ATOM    229  CG1 VAL A  27      27.589  -2.643   3.861  1.00  5.98           C  
+ATOM    230  CG2 VAL A  27      29.045  -1.442   5.499  1.00  6.42           C  
+ATOM    231  N   SER A  28      30.202  -3.799   1.438  1.00  7.30           N  
+ATOM    232  CA  SER A  28      30.285  -3.969  -0.006  1.00  5.33           C  
+ATOM    233  C   SER A  28      29.359  -4.938  -0.723  1.00  6.31           C  
+ATOM    234  O   SER A  28      28.902  -5.929  -0.154  1.00  5.47           O  
+ATOM    235  CB  SER A  28      31.722  -4.352  -0.352  1.00  8.45           C  
+ATOM    236  OG  SER A  28      32.078  -5.547   0.335  1.00  7.42           O  
+ATOM    237  N   GLY A  29      29.131  -4.630  -1.999  1.00  4.91           N  
+ATOM    238  CA  GLY A  29      28.313  -5.448  -2.879  1.00  4.59           C  
+ATOM    239  C   GLY A  29      26.865  -5.674  -2.505  1.00  7.77           C  
+ATOM    240  O   GLY A  29      26.304  -6.717  -2.833  1.00 11.51           O  
+ATOM    241  N   PHE A  30      26.239  -4.705  -1.847  1.00  3.38           N  
+ATOM    242  CA  PHE A  30      24.852  -4.887  -1.442  1.00  2.53           C  
+ATOM    243  C   PHE A  30      23.818  -4.271  -2.379  1.00 10.78           C  
+ATOM    244  O   PHE A  30      24.132  -3.397  -3.186  1.00  5.84           O  
+ATOM    245  CB  PHE A  30      24.638  -4.344  -0.023  1.00  5.77           C  
+ATOM    246  CG  PHE A  30      24.920  -2.869   0.126  1.00  4.24           C  
+ATOM    247  CD1 PHE A  30      26.220  -2.406   0.330  1.00  2.86           C  
+ATOM    248  CD2 PHE A  30      23.880  -1.947   0.084  1.00  5.94           C  
+ATOM    249  CE1 PHE A  30      26.474  -1.039   0.497  1.00  4.07           C  
+ATOM    250  CE2 PHE A  30      24.122  -0.582   0.249  1.00  1.81           C  
+ATOM    251  CZ  PHE A  30      25.419  -0.129   0.456  1.00  2.57           C  
+ATOM    252  N   HIS A  31      22.585  -4.760  -2.260  1.00  4.68           N  
+ATOM    253  CA  HIS A  31      21.440  -4.282  -3.032  1.00  2.85           C  
+ATOM    254  C   HIS A  31      20.183  -4.819  -2.349  1.00  2.70           C  
+ATOM    255  O   HIS A  31      20.151  -5.977  -1.922  1.00  3.31           O  
+ATOM    256  CB  HIS A  31      21.502  -4.782  -4.483  1.00  4.13           C  
+ATOM    257  CG  HIS A  31      20.617  -4.018  -5.419  1.00  5.32           C  
+ATOM    258  ND1 HIS A  31      19.354  -4.444  -5.773  1.00  6.01           N  
+ATOM    259  CD2 HIS A  31      20.793  -2.821  -6.029  1.00 10.04           C  
+ATOM    260  CE1 HIS A  31      18.791  -3.543  -6.560  1.00 16.44           C  
+ATOM    261  NE2 HIS A  31      19.644  -2.548  -6.730  1.00 14.29           N  
+ATOM    262  N   PRO A  32      19.132  -3.987  -2.221  1.00  4.15           N  
+ATOM    263  CA  PRO A  32      19.046  -2.591  -2.672  1.00  1.07           C  
+ATOM    264  C   PRO A  32      19.985  -1.678  -1.893  1.00  4.50           C  
+ATOM    265  O   PRO A  32      20.607  -2.104  -0.926  1.00  4.79           O  
+ATOM    266  CB  PRO A  32      17.576  -2.248  -2.449  1.00  2.62           C  
+ATOM    267  CG  PRO A  32      17.224  -3.078  -1.252  1.00 11.51           C  
+ATOM    268  CD  PRO A  32      17.873  -4.405  -1.580  1.00 12.35           C  
+ATOM    269  N   SER A  33      20.070  -0.419  -2.316  1.00  5.38           N  
+ATOM    270  CA  SER A  33      20.953   0.551  -1.677  1.00  4.80           C  
+ATOM    271  C   SER A  33      20.506   1.011  -0.287  1.00  1.28           C  
+ATOM    272  O   SER A  33      21.337   1.462   0.502  1.00  5.58           O  
+ATOM    273  CB  SER A  33      21.124   1.770  -2.588  1.00  1.00           C  
+ATOM    274  OG  SER A  33      19.873   2.398  -2.796  1.00  5.72           O  
+ATOM    275  N   ASP A  34      19.209   0.918   0.011  1.00  1.00           N  
+ATOM    276  CA  ASP A  34      18.706   1.317   1.330  1.00  1.33           C  
+ATOM    277  C   ASP A  34      19.517   0.597   2.400  1.00  4.71           C  
+ATOM    278  O   ASP A  34      19.657  -0.623   2.362  1.00  3.90           O  
+ATOM    279  CB  ASP A  34      17.237   0.934   1.504  1.00  3.64           C  
+ATOM    280  CG  ASP A  34      16.322   1.680   0.564  1.00 10.10           C  
+ATOM    281  OD1 ASP A  34      16.564   1.643  -0.660  1.00 34.23           O  
+ATOM    282  OD2 ASP A  34      15.352   2.290   1.057  1.00 12.60           O  
+ATOM    283  N   ILE A  35      20.036   1.340   3.369  1.00  2.93           N  
+ATOM    284  CA  ILE A  35      20.833   0.703   4.405  1.00  3.48           C  
+ATOM    285  C   ILE A  35      21.054   1.647   5.583  1.00  5.41           C  
+ATOM    286  O   ILE A  35      20.914   2.858   5.453  1.00  3.79           O  
+ATOM    287  CB  ILE A  35      22.197   0.252   3.812  1.00  1.84           C  
+ATOM    288  CG1 ILE A  35      22.831  -0.827   4.690  1.00  2.27           C  
+ATOM    289  CG2 ILE A  35      23.133   1.452   3.663  1.00  5.07           C  
+ATOM    290  CD1 ILE A  35      24.018  -1.518   4.029  1.00  5.70           C  
+ATOM    291  N   GLU A  36      21.363   1.073   6.739  1.00  4.67           N  
+ATOM    292  CA  GLU A  36      21.638   1.846   7.942  1.00  8.88           C  
+ATOM    293  C   GLU A  36      22.937   1.275   8.489  1.00  8.06           C  
+ATOM    294  O   GLU A  36      23.059   0.065   8.677  1.00  5.17           O  
+ATOM    295  CB  GLU A  36      20.507   1.689   8.962  1.00  2.69           C  
+ATOM    296  CG  GLU A  36      20.787   2.356  10.301  1.00  8.02           C  
+ATOM    297  CD  GLU A  36      19.594   2.310  11.233  1.00 17.36           C  
+ATOM    298  OE1 GLU A  36      18.883   1.284  11.238  1.00 15.29           O  
+ATOM    299  OE2 GLU A  36      19.372   3.294  11.966  1.00 14.36           O  
+ATOM    300  N   VAL A  37      23.914   2.143   8.728  1.00  3.70           N  
+ATOM    301  CA  VAL A  37      25.210   1.697   9.218  1.00  3.23           C  
+ATOM    302  C   VAL A  37      25.706   2.586  10.338  1.00  7.35           C  
+ATOM    303  O   VAL A  37      25.658   3.808  10.235  1.00  5.44           O  
+ATOM    304  CB  VAL A  37      26.262   1.712   8.090  1.00  1.00           C  
+ATOM    305  CG1 VAL A  37      27.616   1.251   8.628  1.00  5.71           C  
+ATOM    306  CG2 VAL A  37      25.803   0.819   6.943  1.00  4.93           C  
+ATOM    307  N   ASP A  38      26.191   1.962  11.404  1.00  4.65           N  
+ATOM    308  CA  ASP A  38      26.711   2.699  12.548  1.00  7.24           C  
+ATOM    309  C   ASP A  38      27.997   2.088  13.059  1.00  9.24           C  
+ATOM    310  O   ASP A  38      28.201   0.878  12.974  1.00  7.97           O  
+ATOM    311  CB  ASP A  38      25.707   2.695  13.704  1.00  6.08           C  
+ATOM    312  CG  ASP A  38      24.557   3.651  13.485  1.00 11.53           C  
+ATOM    313  OD1 ASP A  38      24.806   4.872  13.410  1.00 12.77           O  
+ATOM    314  OD2 ASP A  38      23.407   3.178  13.394  1.00 12.49           O  
+ATOM    315  N   LEU A  39      28.876   2.941  13.569  1.00  3.87           N  
+ATOM    316  CA  LEU A  39      30.106   2.470  14.179  1.00  3.85           C  
+ATOM    317  C   LEU A  39      29.710   2.491  15.649  1.00 11.34           C  
+ATOM    318  O   LEU A  39      28.949   3.363  16.067  1.00  7.55           O  
+ATOM    319  CB  LEU A  39      31.260   3.442  13.928  1.00  2.31           C  
+ATOM    320  CG  LEU A  39      31.770   3.519  12.487  1.00  9.10           C  
+ATOM    321  CD1 LEU A  39      32.958   4.456  12.413  1.00  7.16           C  
+ATOM    322  CD2 LEU A  39      32.174   2.130  12.023  1.00  6.21           C  
+ATOM    323  N   LEU A  40      30.201   1.528  16.421  1.00  6.03           N  
+ATOM    324  CA  LEU A  40      29.875   1.450  17.837  1.00 11.60           C  
+ATOM    325  C   LEU A  40      31.122   1.465  18.699  1.00 10.58           C  
+ATOM    326  O   LEU A  40      32.181   0.990  18.291  1.00  8.71           O  
+ATOM    327  CB  LEU A  40      29.109   0.158  18.145  1.00  7.69           C  
+ATOM    328  CG  LEU A  40      27.867  -0.211  17.330  1.00  6.51           C  
+ATOM    329  CD1 LEU A  40      27.324  -1.540  17.829  1.00 14.34           C  
+ATOM    330  CD2 LEU A  40      26.812   0.869  17.448  1.00  8.69           C  
+ATOM    331  N   LYS A  41      30.981   2.028  19.893  1.00  9.68           N  
+ATOM    332  CA  LYS A  41      32.059   2.065  20.869  1.00 11.38           C  
+ATOM    333  C   LYS A  41      31.414   1.542  22.142  1.00  8.80           C  
+ATOM    334  O   LYS A  41      30.535   2.192  22.712  1.00 11.20           O  
+ATOM    335  CB  LYS A  41      32.569   3.484  21.103  1.00 12.19           C  
+ATOM    336  CG  LYS A  41      33.722   3.522  22.103  1.00 14.14           C  
+ATOM    337  CD  LYS A  41      34.180   4.932  22.406  1.00 12.18           C  
+ATOM    338  CE  LYS A  41      35.291   4.914  23.444  1.00 29.29           C  
+ATOM    339  NZ  LYS A  41      35.703   6.283  23.853  1.00 25.27           N  
+ATOM    340  N   ASN A  42      31.837   0.359  22.567  1.00 11.90           N  
+ATOM    341  CA  ASN A  42      31.284  -0.268  23.759  1.00 18.03           C  
+ATOM    342  C   ASN A  42      29.760  -0.353  23.672  1.00 27.79           C  
+ATOM    343  O   ASN A  42      29.051  -0.056  24.636  1.00 27.23           O  
+ATOM    344  CB  ASN A  42      31.706   0.506  25.012  1.00 25.83           C  
+ATOM    345  CG  ASN A  42      33.214   0.577  25.168  1.00 18.31           C  
+ATOM    346  OD1 ASN A  42      33.908  -0.431  25.044  1.00 18.76           O  
+ATOM    347  ND2 ASN A  42      33.729   1.772  25.443  1.00 21.84           N  
+ATOM    348  N   GLY A  43      29.267  -0.751  22.501  1.00 25.21           N  
+ATOM    349  CA  GLY A  43      27.835  -0.895  22.295  1.00 23.86           C  
+ATOM    350  C   GLY A  43      27.056   0.380  22.036  1.00 20.96           C  
+ATOM    351  O   GLY A  43      25.876   0.325  21.688  1.00 25.63           O  
+ATOM    352  N   GLU A  44      27.706   1.526  22.206  1.00 13.88           N  
+ATOM    353  CA  GLU A  44      27.065   2.818  21.995  1.00 14.99           C  
+ATOM    354  C   GLU A  44      27.344   3.345  20.593  1.00 15.66           C  
+ATOM    355  O   GLU A  44      28.468   3.279  20.106  1.00 13.49           O  
+ATOM    356  CB  GLU A  44      27.574   3.834  23.023  1.00 24.96           C  
+ATOM    357  CG  GLU A  44      27.198   3.534  24.470  1.00 30.10           C  
+ATOM    358  CD  GLU A  44      25.755   3.880  24.789  1.00 46.26           C  
+ATOM    359  OE1 GLU A  44      25.335   5.016  24.488  1.00 47.27           O  
+ATOM    360  OE2 GLU A  44      25.042   3.023  25.352  1.00 33.08           O  
+ATOM    361  N   ARG A  45      26.312   3.879  19.953  1.00 12.45           N  
+ATOM    362  CA  ARG A  45      26.445   4.425  18.609  1.00 16.00           C  
+ATOM    363  C   ARG A  45      27.329   5.672  18.599  1.00 15.48           C  
+ATOM    364  O   ARG A  45      27.163   6.564  19.430  1.00 19.39           O  
+ATOM    365  CB  ARG A  45      25.056   4.766  18.061  1.00 12.17           C  
+ATOM    366  CG  ARG A  45      25.048   5.548  16.764  1.00 27.57           C  
+ATOM    367  CD  ARG A  45      23.619   5.746  16.274  1.00 29.67           C  
+ATOM    368  NE  ARG A  45      23.552   6.552  15.059  1.00 41.22           N  
+ATOM    369  CZ  ARG A  45      23.793   7.858  15.011  1.00 47.93           C  
+ATOM    370  NH1 ARG A  45      24.117   8.516  16.115  1.00 48.83           N  
+ATOM    371  NH2 ARG A  45      23.707   8.507  13.857  1.00 40.81           N  
+ATOM    372  N   ILE A  46      28.281   5.719  17.671  1.00  7.94           N  
+ATOM    373  CA  ILE A  46      29.160   6.877  17.541  1.00  8.09           C  
+ATOM    374  C   ILE A  46      28.415   7.879  16.659  1.00 14.48           C  
+ATOM    375  O   ILE A  46      28.218   7.651  15.468  1.00 10.05           O  
+ATOM    376  CB  ILE A  46      30.513   6.484  16.895  1.00  6.08           C  
+ATOM    377  CG1 ILE A  46      31.253   5.508  17.813  1.00 10.15           C  
+ATOM    378  CG2 ILE A  46      31.359   7.724  16.639  1.00 10.90           C  
+ATOM    379  CD1 ILE A  46      32.554   4.971  17.241  1.00 13.79           C  
+ATOM    380  N   GLU A  47      27.990   8.985  17.262  1.00 17.83           N  
+ATOM    381  CA  GLU A  47      27.231  10.014  16.560  1.00 23.98           C  
+ATOM    382  C   GLU A  47      28.038  10.752  15.499  1.00 24.25           C  
+ATOM    383  O   GLU A  47      27.525  11.077  14.429  1.00 25.34           O  
+ATOM    384  CB  GLU A  47      26.679  11.024  17.569  1.00 33.47           C  
+ATOM    385  CG  GLU A  47      25.743  12.060  16.974  1.00 53.45           C  
+ATOM    386  CD  GLU A  47      24.440  11.456  16.490  1.00 66.19           C  
+ATOM    387  OE1 GLU A  47      23.694  10.902  17.326  1.00 59.58           O  
+ATOM    388  OE2 GLU A  47      24.161  11.535  15.275  1.00 65.83           O  
+ATOM    389  N   LYS A  48      29.303  11.010  15.803  1.00 13.47           N  
+ATOM    390  CA  LYS A  48      30.178  11.729  14.893  1.00 24.38           C  
+ATOM    391  C   LYS A  48      31.016  10.823  13.994  1.00 21.74           C  
+ATOM    392  O   LYS A  48      32.017  10.262  14.431  1.00 14.47           O  
+ATOM    393  CB  LYS A  48      31.106  12.640  15.702  1.00 26.34           C  
+ATOM    394  CG  LYS A  48      32.110  13.427  14.882  1.00 29.56           C  
+ATOM    395  CD  LYS A  48      33.051  14.200  15.794  1.00 33.29           C  
+ATOM    396  CE  LYS A  48      34.007  15.068  14.997  1.00 50.95           C  
+ATOM    397  NZ  LYS A  48      33.279  16.107  14.218  1.00 61.91           N  
+ATOM    398  N   VAL A  49      30.590  10.667  12.744  1.00 17.01           N  
+ATOM    399  CA  VAL A  49      31.338   9.870  11.776  1.00 10.20           C  
+ATOM    400  C   VAL A  49      31.580  10.791  10.585  1.00 15.47           C  
+ATOM    401  O   VAL A  49      30.678  11.060   9.791  1.00 15.53           O  
+ATOM    402  CB  VAL A  49      30.568   8.613  11.329  1.00  7.87           C  
+ATOM    403  CG1 VAL A  49      31.385   7.855  10.287  1.00  7.12           C  
+ATOM    404  CG2 VAL A  49      30.304   7.713  12.535  1.00  9.70           C  
+ATOM    405  N   GLU A  50      32.815  11.272  10.489  1.00  7.12           N  
+ATOM    406  CA  GLU A  50      33.240  12.217   9.463  1.00 13.36           C  
+ATOM    407  C   GLU A  50      33.110  11.825   7.996  1.00 19.43           C  
+ATOM    408  O   GLU A  50      32.853  12.682   7.149  1.00 16.94           O  
+ATOM    409  CB  GLU A  50      34.693  12.625   9.727  1.00 19.22           C  
+ATOM    410  CG  GLU A  50      34.909  13.405  11.013  1.00 44.63           C  
+ATOM    411  CD  GLU A  50      34.252  14.773  10.986  1.00 54.17           C  
+ATOM    412  OE1 GLU A  50      34.423  15.532  11.962  1.00 65.17           O  
+ATOM    413  OE2 GLU A  50      33.566  15.092   9.992  1.00 63.53           O  
+ATOM    414  N   HIS A  51      33.282  10.546   7.685  1.00 10.35           N  
+ATOM    415  CA  HIS A  51      33.224  10.119   6.291  1.00  6.92           C  
+ATOM    416  C   HIS A  51      32.238   8.997   5.987  1.00  3.60           C  
+ATOM    417  O   HIS A  51      32.171   7.998   6.698  1.00  6.88           O  
+ATOM    418  CB  HIS A  51      34.624   9.701   5.845  1.00 14.30           C  
+ATOM    419  CG  HIS A  51      35.658  10.766   6.035  1.00 21.79           C  
+ATOM    420  ND1 HIS A  51      35.761  11.860   5.203  1.00 25.21           N  
+ATOM    421  CD2 HIS A  51      36.616  10.920   6.979  1.00 31.85           C  
+ATOM    422  CE1 HIS A  51      36.739  12.642   5.626  1.00 31.43           C  
+ATOM    423  NE2 HIS A  51      37.273  12.095   6.703  1.00 29.86           N  
+ATOM    424  N   SER A  52      31.472   9.183   4.916  1.00  9.01           N  
+ATOM    425  CA  SER A  52      30.493   8.199   4.466  1.00  5.16           C  
+ATOM    426  C   SER A  52      30.500   8.296   2.942  1.00 15.14           C  
+ATOM    427  O   SER A  52      29.829   9.148   2.366  1.00 16.36           O  
+ATOM    428  CB  SER A  52      29.102   8.536   5.010  1.00 11.20           C  
+ATOM    429  OG  SER A  52      28.177   7.497   4.737  1.00  9.94           O  
+ATOM    430  N   ASP A  53      31.273   7.427   2.299  1.00  7.19           N  
+ATOM    431  CA  ASP A  53      31.393   7.439   0.843  1.00  9.62           C  
+ATOM    432  C   ASP A  53      30.648   6.285   0.184  1.00  8.88           C  
+ATOM    433  O   ASP A  53      30.994   5.120   0.385  1.00  8.55           O  
+ATOM    434  CB  ASP A  53      32.872   7.383   0.433  1.00 13.75           C  
+ATOM    435  CG  ASP A  53      33.722   8.427   1.143  1.00 23.24           C  
+ATOM    436  OD1 ASP A  53      33.209   9.528   1.421  1.00 12.00           O  
+ATOM    437  OD2 ASP A  53      34.910   8.151   1.410  1.00 21.97           O  
+ATOM    438  N   LEU A  54      29.638   6.620  -0.616  1.00  7.75           N  
+ATOM    439  CA  LEU A  54      28.838   5.619  -1.315  1.00  6.54           C  
+ATOM    440  C   LEU A  54      29.145   5.627  -2.809  1.00 10.68           C  
+ATOM    441  O   LEU A  54      29.351   6.683  -3.408  1.00  7.83           O  
+ATOM    442  CB  LEU A  54      27.347   5.894  -1.113  1.00  3.57           C  
+ATOM    443  CG  LEU A  54      26.373   4.906  -1.764  1.00  7.10           C  
+ATOM    444  CD1 LEU A  54      26.383   3.595  -0.983  1.00  7.58           C  
+ATOM    445  CD2 LEU A  54      24.974   5.497  -1.779  1.00  7.25           C  
+ATOM    446  N   SER A  55      29.171   4.438  -3.399  1.00  3.83           N  
+ATOM    447  CA  SER A  55      29.434   4.280  -4.821  1.00  3.58           C  
+ATOM    448  C   SER A  55      28.761   2.999  -5.288  1.00  1.00           C  
+ATOM    449  O   SER A  55      28.215   2.249  -4.482  1.00  1.00           O  
+ATOM    450  CB  SER A  55      30.943   4.190  -5.082  1.00  3.07           C  
+ATOM    451  OG  SER A  55      31.518   3.046  -4.467  1.00  7.96           O  
+ATOM    452  N   PHE A  56      28.780   2.772  -6.594  1.00  4.73           N  
+ATOM    453  CA  PHE A  56      28.215   1.561  -7.167  1.00  6.04           C  
+ATOM    454  C   PHE A  56      29.061   1.178  -8.374  1.00  4.14           C  
+ATOM    455  O   PHE A  56      29.697   2.034  -8.986  1.00  9.73           O  
+ATOM    456  CB  PHE A  56      26.736   1.771  -7.555  1.00  2.12           C  
+ATOM    457  CG  PHE A  56      26.507   2.815  -8.623  1.00  7.24           C  
+ATOM    458  CD1 PHE A  56      26.610   2.490  -9.973  1.00  8.10           C  
+ATOM    459  CD2 PHE A  56      26.157   4.117  -8.273  1.00  6.14           C  
+ATOM    460  CE1 PHE A  56      26.364   3.451 -10.964  1.00  5.87           C  
+ATOM    461  CE2 PHE A  56      25.910   5.085  -9.254  1.00  7.31           C  
+ATOM    462  CZ  PHE A  56      26.014   4.749 -10.598  1.00  8.06           C  
+ATOM    463  N   SER A  57      29.110  -0.113  -8.685  1.00  4.22           N  
+ATOM    464  CA  SER A  57      29.869  -0.587  -9.840  1.00  6.27           C  
+ATOM    465  C   SER A  57      28.783  -0.872 -10.866  1.00 11.84           C  
+ATOM    466  O   SER A  57      28.460  -0.018 -11.692  1.00 13.56           O  
+ATOM    467  CB  SER A  57      30.648  -1.859  -9.487  1.00  6.55           C  
+ATOM    468  OG  SER A  57      29.799  -2.846  -8.934  1.00  6.78           O  
+ATOM    469  N   LYS A  58      28.211  -2.068 -10.806  1.00 10.45           N  
+ATOM    470  CA  LYS A  58      27.104  -2.404 -11.689  1.00 17.82           C  
+ATOM    471  C   LYS A  58      25.965  -1.595 -11.071  1.00 26.11           C  
+ATOM    472  O   LYS A  58      26.059  -1.192  -9.910  1.00 10.15           O  
+ATOM    473  CB  LYS A  58      26.780  -3.898 -11.607  1.00 10.51           C  
+ATOM    474  CG  LYS A  58      27.851  -4.815 -12.171  1.00 21.44           C  
+ATOM    475  CD  LYS A  58      27.917  -4.712 -13.685  1.00 38.83           C  
+ATOM    476  CE  LYS A  58      28.885  -5.728 -14.269  1.00 46.78           C  
+ATOM    477  NZ  LYS A  58      28.902  -5.675 -15.758  1.00 39.56           N  
+ATOM    478  N   ASP A  59      24.899  -1.348 -11.826  1.00 11.95           N  
+ATOM    479  CA  ASP A  59      23.779  -0.578 -11.289  1.00 14.03           C  
+ATOM    480  C   ASP A  59      23.150  -1.226 -10.059  1.00 18.01           C  
+ATOM    481  O   ASP A  59      22.461  -0.562  -9.288  1.00 12.60           O  
+ATOM    482  CB  ASP A  59      22.702  -0.376 -12.358  1.00 16.40           C  
+ATOM    483  CG  ASP A  59      23.101   0.647 -13.403  1.00 21.20           C  
+ATOM    484  OD1 ASP A  59      24.138   1.317 -13.220  1.00 18.03           O  
+ATOM    485  OD2 ASP A  59      22.369   0.789 -14.404  1.00 20.81           O  
+ATOM    486  N   TRP A  60      23.397  -2.519  -9.872  1.00  9.82           N  
+ATOM    487  CA  TRP A  60      22.828  -3.247  -8.741  1.00 10.51           C  
+ATOM    488  C   TRP A  60      23.852  -3.686  -7.697  1.00 19.63           C  
+ATOM    489  O   TRP A  60      23.638  -4.672  -6.993  1.00 11.53           O  
+ATOM    490  CB  TRP A  60      22.069  -4.474  -9.251  1.00 11.13           C  
+ATOM    491  CG  TRP A  60      22.913  -5.342 -10.124  1.00 20.39           C  
+ATOM    492  CD1 TRP A  60      23.816  -6.285  -9.718  1.00 20.27           C  
+ATOM    493  CD2 TRP A  60      22.982  -5.309 -11.555  1.00 17.37           C  
+ATOM    494  NE1 TRP A  60      24.443  -6.840 -10.809  1.00 23.83           N  
+ATOM    495  CE2 TRP A  60      23.950  -6.259 -11.948  1.00 20.24           C  
+ATOM    496  CE3 TRP A  60      22.319  -4.568 -12.543  1.00 35.60           C  
+ATOM    497  CZ2 TRP A  60      24.274  -6.489 -13.292  1.00 34.58           C  
+ATOM    498  CZ3 TRP A  60      22.642  -4.796 -13.881  1.00 24.62           C  
+ATOM    499  CH2 TRP A  60      23.611  -5.750 -14.240  1.00 25.63           C  
+ATOM    500  N   SER A  61      24.962  -2.964  -7.595  1.00  8.13           N  
+ATOM    501  CA  SER A  61      25.981  -3.311  -6.608  1.00  4.93           C  
+ATOM    502  C   SER A  61      26.527  -2.046  -5.958  1.00  7.18           C  
+ATOM    503  O   SER A  61      27.233  -1.264  -6.599  1.00  5.07           O  
+ATOM    504  CB  SER A  61      27.113  -4.098  -7.268  1.00 11.51           C  
+ATOM    505  OG  SER A  61      28.052  -4.538  -6.301  1.00 12.98           O  
+ATOM    506  N   PHE A  62      26.191  -1.850  -4.686  1.00  2.19           N  
+ATOM    507  CA  PHE A  62      26.625  -0.666  -3.949  1.00  1.00           C  
+ATOM    508  C   PHE A  62      27.747  -0.940  -2.961  1.00 11.73           C  
+ATOM    509  O   PHE A  62      27.904  -2.060  -2.466  1.00  2.80           O  
+ATOM    510  CB  PHE A  62      25.432  -0.040  -3.216  1.00  1.57           C  
+ATOM    511  CG  PHE A  62      24.509   0.733  -4.116  1.00  4.35           C  
+ATOM    512  CD1 PHE A  62      24.560   2.126  -4.161  1.00  5.49           C  
+ATOM    513  CD2 PHE A  62      23.601   0.068  -4.937  1.00  4.91           C  
+ATOM    514  CE1 PHE A  62      23.716   2.847  -5.014  1.00  4.99           C  
+ATOM    515  CE2 PHE A  62      22.752   0.779  -5.795  1.00  9.82           C  
+ATOM    516  CZ  PHE A  62      22.811   2.171  -5.832  1.00  4.73           C  
+ATOM    517  N   TYR A  63      28.520   0.105  -2.682  1.00  3.81           N  
+ATOM    518  CA  TYR A  63      29.650   0.026  -1.768  1.00  3.62           C  
+ATOM    519  C   TYR A  63      29.659   1.254  -0.878  1.00  5.07           C  
+ATOM    520  O   TYR A  63      29.472   2.372  -1.356  1.00  5.16           O  
+ATOM    521  CB  TYR A  63      30.961  -0.026  -2.553  1.00  3.19           C  
+ATOM    522  CG  TYR A  63      31.004  -1.157  -3.544  1.00  3.40           C  
+ATOM    523  CD1 TYR A  63      30.393  -1.038  -4.792  1.00  5.70           C  
+ATOM    524  CD2 TYR A  63      31.581  -2.381  -3.205  1.00  4.94           C  
+ATOM    525  CE1 TYR A  63      30.348  -2.109  -5.674  1.00 10.08           C  
+ATOM    526  CE2 TYR A  63      31.541  -3.460  -4.082  1.00  8.07           C  
+ATOM    527  CZ  TYR A  63      30.922  -3.316  -5.312  1.00 11.23           C  
+ATOM    528  OH  TYR A  63      30.863  -4.385  -6.175  1.00 12.27           O  
+ATOM    529  N   LEU A  64      29.884   1.040   0.413  1.00  2.65           N  
+ATOM    530  CA  LEU A  64      29.923   2.139   1.363  1.00  5.08           C  
+ATOM    531  C   LEU A  64      31.127   2.041   2.278  1.00  4.51           C  
+ATOM    532  O   LEU A  64      31.350   1.007   2.909  1.00  5.21           O  
+ATOM    533  CB  LEU A  64      28.660   2.149   2.230  1.00  4.51           C  
+ATOM    534  CG  LEU A  64      28.626   3.243   3.308  1.00 11.02           C  
+ATOM    535  CD1 LEU A  64      28.412   4.594   2.645  1.00  9.26           C  
+ATOM    536  CD2 LEU A  64      27.511   2.963   4.307  1.00 13.20           C  
+ATOM    537  N   LEU A  65      31.913   3.113   2.332  1.00  3.06           N  
+ATOM    538  CA  LEU A  65      33.057   3.170   3.228  1.00  3.25           C  
+ATOM    539  C   LEU A  65      32.642   4.203   4.269  1.00  4.06           C  
+ATOM    540  O   LEU A  65      32.461   5.384   3.955  1.00  7.34           O  
+ATOM    541  CB  LEU A  65      34.326   3.629   2.508  1.00  8.39           C  
+ATOM    542  CG  LEU A  65      35.561   3.626   3.420  1.00  5.46           C  
+ATOM    543  CD1 LEU A  65      35.807   2.214   3.939  1.00  6.67           C  
+ATOM    544  CD2 LEU A  65      36.778   4.133   2.657  1.00  8.20           C  
+ATOM    545  N   TYR A  66      32.489   3.742   5.503  1.00  3.55           N  
+ATOM    546  CA  TYR A  66      32.044   4.578   6.615  1.00  3.71           C  
+ATOM    547  C   TYR A  66      33.165   4.597   7.643  1.00  2.41           C  
+ATOM    548  O   TYR A  66      33.427   3.588   8.296  1.00  5.85           O  
+ATOM    549  CB  TYR A  66      30.781   3.938   7.200  1.00  4.04           C  
+ATOM    550  CG  TYR A  66      29.983   4.753   8.190  1.00  3.95           C  
+ATOM    551  CD1 TYR A  66      29.311   5.914   7.802  1.00  5.30           C  
+ATOM    552  CD2 TYR A  66      29.833   4.314   9.507  1.00  7.69           C  
+ATOM    553  CE1 TYR A  66      28.497   6.613   8.705  1.00  6.56           C  
+ATOM    554  CE2 TYR A  66      29.029   5.001  10.414  1.00  4.88           C  
+ATOM    555  CZ  TYR A  66      28.363   6.146  10.010  1.00  6.19           C  
+ATOM    556  OH  TYR A  66      27.563   6.812  10.914  1.00  7.58           O  
+ATOM    557  N   TYR A  67      33.831   5.738   7.788  1.00  6.72           N  
+ATOM    558  CA  TYR A  67      34.936   5.823   8.734  1.00  6.34           C  
+ATOM    559  C   TYR A  67      35.095   7.183   9.396  1.00  4.91           C  
+ATOM    560  O   TYR A  67      34.552   8.188   8.933  1.00  5.53           O  
+ATOM    561  CB  TYR A  67      36.253   5.441   8.049  1.00  4.20           C  
+ATOM    562  CG  TYR A  67      36.729   6.411   6.985  1.00 12.76           C  
+ATOM    563  CD1 TYR A  67      36.098   6.486   5.745  1.00 15.27           C  
+ATOM    564  CD2 TYR A  67      37.829   7.236   7.215  1.00 19.75           C  
+ATOM    565  CE1 TYR A  67      36.554   7.356   4.755  1.00 22.04           C  
+ATOM    566  CE2 TYR A  67      38.294   8.109   6.235  1.00 23.93           C  
+ATOM    567  CZ  TYR A  67      37.652   8.163   5.007  1.00 26.37           C  
+ATOM    568  OH  TYR A  67      38.111   9.019   4.034  1.00 37.65           O  
+ATOM    569  N   THR A  68      35.857   7.202  10.483  1.00  9.12           N  
+ATOM    570  CA  THR A  68      36.097   8.436  11.217  1.00  8.04           C  
+ATOM    571  C   THR A  68      37.293   8.231  12.141  1.00  8.22           C  
+ATOM    572  O   THR A  68      37.622   7.101  12.503  1.00  7.00           O  
+ATOM    573  CB  THR A  68      34.849   8.830  12.046  1.00  8.78           C  
+ATOM    574  OG1 THR A  68      34.943  10.206  12.435  1.00 11.70           O  
+ATOM    575  CG2 THR A  68      34.735   7.963  13.293  1.00 12.99           C  
+ATOM    576  N   GLU A  69      37.954   9.319  12.513  1.00  9.37           N  
+ATOM    577  CA  GLU A  69      39.107   9.212  13.398  1.00  5.46           C  
+ATOM    578  C   GLU A  69      38.702   8.777  14.803  1.00  7.38           C  
+ATOM    579  O   GLU A  69      37.624   9.126  15.289  1.00  9.98           O  
+ATOM    580  CB  GLU A  69      39.849  10.550  13.458  1.00 15.44           C  
+ATOM    581  CG  GLU A  69      41.022  10.556  14.420  1.00 13.15           C  
+ATOM    582  CD  GLU A  69      41.934  11.750  14.218  1.00 33.77           C  
+ATOM    583  OE1 GLU A  69      41.417  12.867  14.015  1.00 24.19           O  
+ATOM    584  OE2 GLU A  69      43.168  11.571  14.270  1.00 31.67           O  
+ATOM    585  N   PHE A  70      39.564   7.997  15.447  1.00 11.87           N  
+ATOM    586  CA  PHE A  70      39.300   7.533  16.802  1.00 11.80           C  
+ATOM    587  C   PHE A  70      40.604   7.244  17.539  1.00 11.59           C  
+ATOM    588  O   PHE A  70      41.674   7.211  16.933  1.00 10.86           O  
+ATOM    589  CB  PHE A  70      38.384   6.291  16.776  1.00 14.57           C  
+ATOM    590  CG  PHE A  70      39.082   4.990  16.438  1.00  5.27           C  
+ATOM    591  CD1 PHE A  70      40.043   4.921  15.431  1.00  5.75           C  
+ATOM    592  CD2 PHE A  70      38.730   3.817  17.103  1.00  6.50           C  
+ATOM    593  CE1 PHE A  70      40.641   3.696  15.093  1.00  4.61           C  
+ATOM    594  CE2 PHE A  70      39.319   2.590  16.773  1.00  7.89           C  
+ATOM    595  CZ  PHE A  70      40.276   2.530  15.767  1.00  7.33           C  
+ATOM    596  N   THR A  71      40.513   7.068  18.852  1.00 13.45           N  
+ATOM    597  CA  THR A  71      41.687   6.777  19.669  1.00 11.87           C  
+ATOM    598  C   THR A  71      41.351   5.581  20.549  1.00 13.46           C  
+ATOM    599  O   THR A  71      40.923   5.739  21.692  1.00 17.90           O  
+ATOM    600  CB  THR A  71      42.056   7.977  20.563  1.00 18.64           C  
+ATOM    601  OG1 THR A  71      42.242   9.141  19.748  1.00 21.59           O  
+ATOM    602  CG2 THR A  71      43.342   7.693  21.327  1.00 25.38           C  
+ATOM    603  N   PRO A  72      41.544   4.363  20.023  1.00 12.19           N  
+ATOM    604  CA  PRO A  72      41.255   3.130  20.755  1.00 12.94           C  
+ATOM    605  C   PRO A  72      42.208   2.816  21.902  1.00 20.09           C  
+ATOM    606  O   PRO A  72      43.391   3.158  21.861  1.00 19.67           O  
+ATOM    607  CB  PRO A  72      41.314   2.069  19.662  1.00 12.20           C  
+ATOM    608  CG  PRO A  72      42.415   2.578  18.790  1.00 13.35           C  
+ATOM    609  CD  PRO A  72      42.084   4.060  18.683  1.00 18.66           C  
+ATOM    610  N   THR A  73      41.666   2.170  22.927  1.00 21.27           N  
+ATOM    611  CA  THR A  73      42.434   1.750  24.093  1.00 27.62           C  
+ATOM    612  C   THR A  73      42.148   0.262  24.241  1.00 38.26           C  
+ATOM    613  O   THR A  73      41.091  -0.210  23.823  1.00 28.33           O  
+ATOM    614  CB  THR A  73      41.983   2.473  25.379  1.00 20.73           C  
+ATOM    615  OG1 THR A  73      40.606   2.175  25.639  1.00 31.75           O  
+ATOM    616  CG2 THR A  73      42.160   3.974  25.238  1.00 26.86           C  
+ATOM    617  N   GLU A  74      43.082  -0.473  24.831  1.00 34.10           N  
+ATOM    618  CA  GLU A  74      42.922  -1.912  25.011  1.00 45.54           C  
+ATOM    619  C   GLU A  74      41.686  -2.298  25.823  1.00 45.08           C  
+ATOM    620  O   GLU A  74      41.373  -3.482  25.952  1.00 57.55           O  
+ATOM    621  CB  GLU A  74      44.171  -2.500  25.677  1.00 43.01           C  
+ATOM    622  CG  GLU A  74      44.426  -2.007  27.098  1.00 49.19           C  
+ATOM    623  CD  GLU A  74      44.703  -0.516  27.167  1.00 49.95           C  
+ATOM    624  OE1 GLU A  74      45.670  -0.059  26.520  1.00 63.53           O  
+ATOM    625  OE2 GLU A  74      43.955   0.198  27.869  1.00 60.78           O  
+ATOM    626  N   LYS A  75      40.982  -1.307  26.362  1.00 30.90           N  
+ATOM    627  CA  LYS A  75      39.795  -1.574  27.172  1.00 30.29           C  
+ATOM    628  C   LYS A  75      38.474  -1.352  26.435  1.00 50.19           C  
+ATOM    629  O   LYS A  75      37.436  -1.870  26.850  1.00 39.37           O  
+ATOM    630  CB  LYS A  75      39.814  -0.708  28.435  1.00 47.27           C  
+ATOM    631  CG  LYS A  75      39.728   0.787  28.165  1.00 47.62           C  
+ATOM    632  CD  LYS A  75      39.702   1.585  29.459  1.00 51.59           C  
+ATOM    633  CE  LYS A  75      39.617   3.079  29.186  1.00 41.70           C  
+ATOM    634  NZ  LYS A  75      39.588   3.874  30.446  1.00 54.12           N  
+ATOM    635  N   ASP A  76      38.507  -0.581  25.353  1.00 19.66           N  
+ATOM    636  CA  ASP A  76      37.292  -0.309  24.590  1.00 21.26           C  
+ATOM    637  C   ASP A  76      37.075  -1.305  23.461  1.00 18.77           C  
+ATOM    638  O   ASP A  76      38.027  -1.836  22.889  1.00 28.57           O  
+ATOM    639  CB  ASP A  76      37.323   1.109  24.015  1.00 23.25           C  
+ATOM    640  CG  ASP A  76      37.270   2.177  25.091  1.00 24.64           C  
+ATOM    641  OD1 ASP A  76      36.329   2.148  25.911  1.00 38.03           O  
+ATOM    642  OD2 ASP A  76      38.166   3.046  25.117  1.00 36.63           O  
+ATOM    643  N   GLU A  77      35.809  -1.554  23.147  1.00 22.34           N  
+ATOM    644  CA  GLU A  77      35.452  -2.480  22.080  1.00 17.52           C  
+ATOM    645  C   GLU A  77      34.765  -1.695  20.969  1.00 13.60           C  
+ATOM    646  O   GLU A  77      33.863  -0.901  21.230  1.00 18.56           O  
+ATOM    647  CB  GLU A  77      34.505  -3.562  22.608  1.00 24.73           C  
+ATOM    648  CG  GLU A  77      33.188  -3.025  23.146  1.00 41.37           C  
+ATOM    649  CD  GLU A  77      32.224  -4.124  23.551  1.00 67.90           C  
+ATOM    650  OE1 GLU A  77      31.860  -4.948  22.684  1.00 63.37           O  
+ATOM    651  OE2 GLU A  77      31.828  -4.163  24.736  1.00 59.31           O  
+ATOM    652  N   TYR A  78      35.202  -1.911  19.734  1.00 13.98           N  
+ATOM    653  CA  TYR A  78      34.611  -1.212  18.601  1.00 14.03           C  
+ATOM    654  C   TYR A  78      33.980  -2.187  17.626  1.00 15.79           C  
+ATOM    655  O   TYR A  78      34.438  -3.320  17.481  1.00 11.27           O  
+ATOM    656  CB  TYR A  78      35.665  -0.366  17.888  1.00 10.14           C  
+ATOM    657  CG  TYR A  78      36.156   0.787  18.729  1.00 12.31           C  
+ATOM    658  CD1 TYR A  78      37.192   0.618  19.647  1.00 15.50           C  
+ATOM    659  CD2 TYR A  78      35.561   2.043  18.628  1.00  9.82           C  
+ATOM    660  CE1 TYR A  78      37.625   1.677  20.443  1.00 12.39           C  
+ATOM    661  CE2 TYR A  78      35.985   3.106  19.419  1.00 13.95           C  
+ATOM    662  CZ  TYR A  78      37.017   2.916  20.323  1.00 16.61           C  
+ATOM    663  OH  TYR A  78      37.437   3.968  21.102  1.00 19.97           O  
+ATOM    664  N   ALA A  79      32.924  -1.742  16.956  1.00 10.38           N  
+ATOM    665  CA  ALA A  79      32.236  -2.595  16.005  1.00  5.71           C  
+ATOM    666  C   ALA A  79      31.440  -1.783  15.000  1.00  9.11           C  
+ATOM    667  O   ALA A  79      31.340  -0.560  15.105  1.00  7.95           O  
+ATOM    668  CB  ALA A  79      31.306  -3.542  16.748  1.00 10.11           C  
+ATOM    669  N   CYS A  80      30.881  -2.481  14.020  1.00  3.01           N  
+ATOM    670  CA  CYS A  80      30.056  -1.850  13.002  1.00  2.94           C  
+ATOM    671  C   CYS A  80      28.720  -2.581  12.994  1.00  6.16           C  
+ATOM    672  O   CYS A  80      28.680  -3.811  12.967  1.00  6.81           O  
+ATOM    673  CB  CYS A  80      30.702  -1.966  11.623  1.00  2.30           C  
+ATOM    674  SG  CYS A  80      29.805  -1.039  10.340  1.00  9.99           S  
+ATOM    675  N   ARG A  81      27.633  -1.819  13.035  1.00  3.33           N  
+ATOM    676  CA  ARG A  81      26.292  -2.393  13.027  1.00  6.35           C  
+ATOM    677  C   ARG A  81      25.601  -2.023  11.725  1.00 11.37           C  
+ATOM    678  O   ARG A  81      25.519  -0.847  11.362  1.00  6.60           O  
+ATOM    679  CB  ARG A  81      25.477  -1.866  14.200  1.00  2.81           C  
+ATOM    680  CG  ARG A  81      24.107  -2.512  14.331  1.00  9.85           C  
+ATOM    681  CD  ARG A  81      23.419  -2.022  15.592  1.00 12.92           C  
+ATOM    682  NE  ARG A  81      23.234  -0.576  15.554  1.00 21.28           N  
+ATOM    683  CZ  ARG A  81      23.074   0.187  16.629  1.00 33.72           C  
+ATOM    684  NH1 ARG A  81      23.078  -0.359  17.838  1.00 17.37           N  
+ATOM    685  NH2 ARG A  81      22.913   1.496  16.493  1.00 14.03           N  
+ATOM    686  N   VAL A  82      25.092  -3.034  11.036  1.00  3.59           N  
+ATOM    687  CA  VAL A  82      24.436  -2.824   9.757  1.00  4.31           C  
+ATOM    688  C   VAL A  82      23.026  -3.392   9.720  1.00 12.60           C  
+ATOM    689  O   VAL A  82      22.788  -4.509  10.179  1.00  6.01           O  
+ATOM    690  CB  VAL A  82      25.254  -3.484   8.617  1.00  1.92           C  
+ATOM    691  CG1 VAL A  82      24.522  -3.352   7.296  1.00  1.00           C  
+ATOM    692  CG2 VAL A  82      26.634  -2.854   8.530  1.00  4.82           C  
+ATOM    693  N   ASN A  83      22.097  -2.604   9.182  1.00  3.06           N  
+ATOM    694  CA  ASN A  83      20.712  -3.034   9.019  1.00  1.00           C  
+ATOM    695  C   ASN A  83      20.419  -2.936   7.528  1.00  5.48           C  
+ATOM    696  O   ASN A  83      20.694  -1.912   6.900  1.00  5.43           O  
+ATOM    697  CB  ASN A  83      19.751  -2.138   9.802  1.00  9.45           C  
+ATOM    698  CG  ASN A  83      19.483  -2.655  11.201  1.00 42.89           C  
+ATOM    699  OD1 ASN A  83      19.012  -3.777  11.379  1.00 45.58           O  
+ATOM    700  ND2 ASN A  83      19.778  -1.836  12.201  1.00 48.44           N  
+ATOM    701  N   HIS A  84      19.878  -4.012   6.965  1.00  3.33           N  
+ATOM    702  CA  HIS A  84      19.564  -4.082   5.539  1.00  3.87           C  
+ATOM    703  C   HIS A  84      18.375  -5.029   5.406  1.00  1.75           C  
+ATOM    704  O   HIS A  84      18.128  -5.836   6.303  1.00  7.26           O  
+ATOM    705  CB  HIS A  84      20.782  -4.630   4.778  1.00  1.37           C  
+ATOM    706  CG  HIS A  84      20.676  -4.525   3.285  1.00  4.21           C  
+ATOM    707  ND1 HIS A  84      20.393  -5.608   2.480  1.00  4.42           N  
+ATOM    708  CD2 HIS A  84      20.835  -3.468   2.452  1.00  2.54           C  
+ATOM    709  CE1 HIS A  84      20.382  -5.223   1.215  1.00  2.70           C  
+ATOM    710  NE2 HIS A  84      20.648  -3.929   1.171  1.00  3.16           N  
+ATOM    711  N   VAL A  85      17.637  -4.944   4.301  1.00  5.23           N  
+ATOM    712  CA  VAL A  85      16.478  -5.815   4.138  1.00  3.12           C  
+ATOM    713  C   VAL A  85      16.842  -7.293   4.107  1.00  7.77           C  
+ATOM    714  O   VAL A  85      16.014  -8.145   4.443  1.00  5.95           O  
+ATOM    715  CB  VAL A  85      15.661  -5.467   2.866  1.00  4.75           C  
+ATOM    716  CG1 VAL A  85      15.035  -4.093   3.021  1.00 15.15           C  
+ATOM    717  CG2 VAL A  85      16.547  -5.518   1.633  1.00  4.93           C  
+ATOM    718  N   THR A  86      18.080  -7.594   3.726  1.00  2.64           N  
+ATOM    719  CA  THR A  86      18.546  -8.981   3.655  1.00  3.75           C  
+ATOM    720  C   THR A  86      18.923  -9.540   5.028  1.00  7.90           C  
+ATOM    721  O   THR A  86      19.169 -10.736   5.165  1.00  2.51           O  
+ATOM    722  CB  THR A  86      19.782  -9.119   2.732  1.00  7.67           C  
+ATOM    723  OG1 THR A  86      20.832  -8.260   3.204  1.00  4.86           O  
+ATOM    724  CG2 THR A  86      19.425  -8.742   1.291  1.00  6.02           C  
+ATOM    725  N   LEU A  87      18.972  -8.673   6.036  1.00  5.57           N  
+ATOM    726  CA  LEU A  87      19.329  -9.083   7.395  1.00  5.94           C  
+ATOM    727  C   LEU A  87      18.116  -8.985   8.314  1.00  9.44           C  
+ATOM    728  O   LEU A  87      17.663  -7.888   8.633  1.00 11.11           O  
+ATOM    729  CB  LEU A  87      20.454  -8.189   7.929  1.00  4.30           C  
+ATOM    730  CG  LEU A  87      21.739  -8.132   7.097  1.00  6.29           C  
+ATOM    731  CD1 LEU A  87      22.634  -6.997   7.587  1.00  6.37           C  
+ATOM    732  CD2 LEU A  87      22.459  -9.464   7.176  1.00  9.45           C  
+ATOM    733  N   SER A  88      17.595 -10.133   8.741  1.00  5.89           N  
+ATOM    734  CA  SER A  88      16.426 -10.159   9.616  1.00  5.64           C  
+ATOM    735  C   SER A  88      16.715  -9.458  10.939  1.00 10.12           C  
+ATOM    736  O   SER A  88      15.823  -8.872  11.551  1.00 12.66           O  
+ATOM    737  CB  SER A  88      15.980 -11.603   9.866  1.00  7.46           C  
+ATOM    738  OG  SER A  88      17.068 -12.416  10.262  1.00  9.86           O  
+ATOM    739  N   GLN A  89      17.967  -9.524  11.371  1.00  7.50           N  
+ATOM    740  CA  GLN A  89      18.398  -8.874  12.602  1.00  8.34           C  
+ATOM    741  C   GLN A  89      19.626  -8.051  12.233  1.00  5.65           C  
+ATOM    742  O   GLN A  89      20.384  -8.433  11.344  1.00  6.99           O  
+ATOM    743  CB  GLN A  89      18.775  -9.916  13.661  1.00 14.53           C  
+ATOM    744  CG  GLN A  89      17.632 -10.835  14.083  1.00 11.85           C  
+ATOM    745  CD  GLN A  89      16.431 -10.073  14.615  1.00 40.36           C  
+ATOM    746  OE1 GLN A  89      16.560  -9.231  15.503  1.00 39.09           O  
+ATOM    747  NE2 GLN A  89      15.252 -10.372  14.075  1.00 35.40           N  
+ATOM    748  N   PRO A  90      19.834  -6.903  12.897  1.00 10.49           N  
+ATOM    749  CA  PRO A  90      21.015  -6.109  12.549  1.00  7.73           C  
+ATOM    750  C   PRO A  90      22.282  -6.937  12.741  1.00  6.35           C  
+ATOM    751  O   PRO A  90      22.387  -7.721  13.687  1.00  9.51           O  
+ATOM    752  CB  PRO A  90      20.929  -4.920  13.507  1.00 15.01           C  
+ATOM    753  CG  PRO A  90      20.204  -5.489  14.694  1.00 28.25           C  
+ATOM    754  CD  PRO A  90      19.121  -6.316  14.044  1.00 16.04           C  
+ATOM    755  N   LYS A  91      23.233  -6.778  11.832  1.00  5.83           N  
+ATOM    756  CA  LYS A  91      24.476  -7.525  11.918  1.00  5.81           C  
+ATOM    757  C   LYS A  91      25.553  -6.669  12.558  1.00  9.45           C  
+ATOM    758  O   LYS A  91      25.778  -5.532  12.153  1.00  7.88           O  
+ATOM    759  CB  LYS A  91      24.930  -7.977  10.529  1.00  8.26           C  
+ATOM    760  CG  LYS A  91      26.185  -8.838  10.549  1.00 19.99           C  
+ATOM    761  CD  LYS A  91      26.545  -9.366   9.166  1.00 27.33           C  
+ATOM    762  CE  LYS A  91      25.486 -10.315   8.635  1.00 40.35           C  
+ATOM    763  NZ  LYS A  91      25.884 -10.908   7.325  1.00 47.17           N  
+ATOM    764  N   ILE A  92      26.206  -7.219  13.575  1.00  5.23           N  
+ATOM    765  CA  ILE A  92      27.266  -6.499  14.262  1.00  5.94           C  
+ATOM    766  C   ILE A  92      28.583  -7.217  14.034  1.00 10.29           C  
+ATOM    767  O   ILE A  92      28.731  -8.389  14.378  1.00 11.31           O  
+ATOM    768  CB  ILE A  92      26.996  -6.410  15.779  1.00  8.85           C  
+ATOM    769  CG1 ILE A  92      25.673  -5.683  16.028  1.00 11.75           C  
+ATOM    770  CG2 ILE A  92      28.142  -5.680  16.468  1.00 14.74           C  
+ATOM    771  CD1 ILE A  92      25.236  -5.667  17.474  1.00 16.55           C  
+ATOM    772  N   VAL A  93      29.531  -6.514  13.425  1.00  8.10           N  
+ATOM    773  CA  VAL A  93      30.845  -7.076  13.158  1.00  7.44           C  
+ATOM    774  C   VAL A  93      31.826  -6.307  14.021  1.00 13.19           C  
+ATOM    775  O   VAL A  93      31.963  -5.091  13.894  1.00  6.78           O  
+ATOM    776  CB  VAL A  93      31.237  -6.923  11.673  1.00  6.34           C  
+ATOM    777  CG1 VAL A  93      32.647  -7.449  11.446  1.00 11.20           C  
+ATOM    778  CG2 VAL A  93      30.241  -7.679  10.795  1.00 12.33           C  
+ATOM    779  N   LYS A  94      32.498  -7.020  14.915  1.00 14.66           N  
+ATOM    780  CA  LYS A  94      33.455  -6.389  15.808  1.00 11.67           C  
+ATOM    781  C   LYS A  94      34.761  -6.048  15.109  1.00 15.84           C  
+ATOM    782  O   LYS A  94      35.133  -6.661  14.104  1.00 14.92           O  
+ATOM    783  CB  LYS A  94      33.744  -7.306  17.002  1.00 20.51           C  
+ATOM    784  CG  LYS A  94      32.535  -7.596  17.871  1.00 26.19           C  
+ATOM    785  CD  LYS A  94      32.903  -8.495  19.042  1.00 41.19           C  
+ATOM    786  CE  LYS A  94      31.704  -8.752  19.940  1.00 47.27           C  
+ATOM    787  NZ  LYS A  94      32.056  -9.604  21.110  1.00 53.10           N  
+ATOM    788  N   TRP A  95      35.446  -5.043  15.639  1.00 12.29           N  
+ATOM    789  CA  TRP A  95      36.732  -4.642  15.104  1.00 13.40           C  
+ATOM    790  C   TRP A  95      37.762  -5.496  15.825  1.00 20.26           C  
+ATOM    791  O   TRP A  95      37.769  -5.566  17.056  1.00 27.16           O  
+ATOM    792  CB  TRP A  95      37.002  -3.162  15.393  1.00 15.49           C  
+ATOM    793  CG  TRP A  95      38.421  -2.749  15.145  1.00 11.27           C  
+ATOM    794  CD1 TRP A  95      39.126  -2.884  13.984  1.00 15.26           C  
+ATOM    795  CD2 TRP A  95      39.310  -2.132  16.086  1.00 14.99           C  
+ATOM    796  NE1 TRP A  95      40.399  -2.390  14.142  1.00 21.95           N  
+ATOM    797  CE2 TRP A  95      40.539  -1.922  15.423  1.00 14.68           C  
+ATOM    798  CE3 TRP A  95      39.186  -1.735  17.425  1.00 20.80           C  
+ATOM    799  CZ2 TRP A  95      41.640  -1.332  16.053  1.00 17.71           C  
+ATOM    800  CZ3 TRP A  95      40.283  -1.147  18.053  1.00 20.40           C  
+ATOM    801  CH2 TRP A  95      41.493  -0.953  17.364  1.00 12.57           C  
+ATOM    802  N   ASP A  96      38.614  -6.161  15.056  1.00 19.31           N  
+ATOM    803  CA  ASP A  96      39.659  -6.994  15.633  1.00 38.22           C  
+ATOM    804  C   ASP A  96      40.954  -6.186  15.715  1.00 41.70           C  
+ATOM    805  O   ASP A  96      41.881  -6.473  14.927  1.00 61.54           O  
+ATOM    806  CB  ASP A  96      39.880  -8.243  14.780  1.00 35.17           C  
+ATOM    807  CG  ASP A  96      40.806  -9.240  15.444  1.00 45.90           C  
+ATOM    808  OD1 ASP A  96      41.919  -8.840  15.843  1.00 33.75           O  
+ATOM    809  OD2 ASP A  96      40.421 -10.422  15.568  1.00 45.64           O  
+TER     810      ASP A  96                                                      
+HETATM  811 NA    NA A 100      16.750  -5.880   8.209  1.00 15.25          NA  
+HETATM  812  O   HOH A 101      27.570   5.718  13.490  1.00  8.12           O  
+HETATM  813  O   HOH A 102      32.347   3.959  -1.793  1.00 10.51           O  
+HETATM  814  O   HOH A 103      42.468   0.333   3.154  1.00 11.57           O  
+HETATM  815  O   HOH A 104      17.601  -2.451   2.829  1.00  8.71           O  
+HETATM  816  O   HOH A 105      33.179  -5.549   2.885  1.00  6.83           O  
+HETATM  817  O   HOH A 106      14.609  -6.255  -1.884  1.00 10.37           O  
+HETATM  818  O   HOH A 107      23.081   0.472  12.523  1.00 12.98           O  
+HETATM  819  O   HOH A 108      21.490 -12.319   4.822  1.00 11.69           O  
+HETATM  820  O   HOH A 109      21.395   4.660  13.135  1.00 20.47           O  
+HETATM  821  O   HOH A 110      25.401  -9.832  14.751  1.00 15.91           O  
+HETATM  822  O   HOH A 111      39.991   1.644   3.370  1.00 13.53           O  
+HETATM  823  O   HOH A 112      19.068 -12.332   7.479  1.00 14.01           O  
+HETATM  824  O   HOH A 113      40.222   3.908   4.778  1.00 15.93           O  
+HETATM  825  O   HOH A 114      36.048  -7.258   9.945  1.00 14.12           O  
+HETATM  826  O   HOH A 115      35.826  11.006  14.744  1.00 18.68           O  
+HETATM  827  O   HOH A 116      31.011  -1.745  20.387  1.00 18.41           O  
+HETATM  828  O   HOH A 117      43.587   9.292  16.111  1.00 10.88           O  
+HETATM  829  O   HOH A 118      30.334 -10.080   6.018  1.00 16.94           O  
+HETATM  830  O   HOH A 119      28.883   1.572  27.253  1.00 29.66           O  
+HETATM  831  O   HOH A 120      33.766  10.336  16.272  1.00 16.67           O  
+HETATM  832  O   HOH A 121      50.955   5.653  14.539  1.00 17.03           O  
+HETATM  833  O   HOH A 122      26.881   0.787 -13.651  1.00 20.86           O  
+HETATM  834  O   HOH A 123      15.888  -3.791   7.376  1.00 11.91           O  
+HETATM  835  O   HOH A 124      19.819  -0.406  -8.460  1.00 10.92           O  
+HETATM  836  O   HOH A 125      37.751   6.451  20.183  1.00 16.41           O  
+HETATM  837  O   HOH A 126      34.269   2.202  -1.178  1.00 20.31           O  
+HETATM  838  O   HOH A 127      19.996 -14.562   4.862  1.00  8.01           O  
+HETATM  839  O   HOH A 128      31.157  10.896  -0.579  1.00 25.57           O  
+HETATM  840  O   HOH A 129      14.565  -0.222  -1.948  1.00 18.80           O  
+HETATM  841  O   HOH A 130      36.470  -3.957  -3.050  1.00 29.72           O  
+HETATM  842  O   HOH A 131      19.538 -12.500  11.216  1.00 32.11           O  
+HETATM  843  O   HOH A 132      32.004   7.777  -3.502  1.00 16.84           O  
+HETATM  844  O   HOH A 133      29.484  10.108  -3.934  1.00 22.54           O  
+HETATM  845  O   HOH A 134      16.375  -5.097  -7.770  1.00 17.93           O  
+HETATM  846  O   HOH A 135      45.422   5.168  17.896  1.00 16.14           O  
+HETATM  847  O   HOH A 136      32.649 -10.068  14.698  1.00 19.22           O  
+HETATM  848  O   HOH A 137      29.286  -9.516  16.775  1.00 35.36           O  
+HETATM  849  O   HOH A 138      15.083  -7.279   7.213  1.00 16.86           O  
+HETATM  850  O   HOH A 139      22.162 -10.383  11.088  1.00 22.87           O  
+HETATM  851  O   HOH A 140      28.815   9.376  -0.939  1.00 24.32           O  
+HETATM  852  O   HOH A 141      15.320  -6.331  10.480  1.00 26.51           O  
+HETATM  853  O   HOH A 142      36.311  -6.684   0.169  1.00 26.80           O  
+HETATM  854  O   HOH A 143      14.799  -6.990  13.091  1.00 33.24           O  
+HETATM  855  O   HOH A 144      50.529   3.062  15.371  1.00 28.25           O  
+HETATM  856  O   HOH A 145      35.191   6.733  19.243  1.00 20.64           O  
+HETATM  857  O   HOH A 146      23.225  -2.888  18.867  1.00 25.34           O  
+HETATM  858  O   HOH A 147      22.940 -10.590  13.837  1.00 28.02           O  
+HETATM  859  O   HOH A 148      35.179   8.202  17.073  1.00 27.22           O  
+HETATM  860  O   HOH A 149      37.316  -3.828  19.446  1.00 15.87           O  
+HETATM  861  O   HOH A 150      17.370   0.139   9.238  1.00 20.64           O  
+HETATM  862  O   HOH A 151      15.745  -5.280  -4.415  1.00 20.45           O  
+HETATM  863  O   HOH A 152      21.603 -12.254   9.269  1.00 39.10           O  
+HETATM  864  O   HOH A 153      31.512  -5.149  -9.681  1.00 21.30           O  
+HETATM  865  O   HOH A 154      23.353 -12.930   6.767  1.00 16.78           O  
+HETATM  866  O   HOH A 155      38.981   4.672  23.177  1.00 31.98           O  
+HETATM  867  O   HOH A 156      30.741   4.766  24.022  1.00 25.76           O  
+HETATM  868  O   HOH A 157      47.348   0.711  15.003  1.00 31.26           O  
+HETATM  869  O   HOH A 158      40.859   5.556   6.768  1.00 26.22           O  
+HETATM  870  O   HOH A 159      24.920  -6.644  -5.622  1.00 28.49           O  
+HETATM  871  O   HOH A 160      42.689  -3.341  11.282  1.00 13.20           O  
+HETATM  872  O   HOH A 161      43.450  -4.282   8.872  1.00 16.03           O  
+HETATM  873  O   HOH A 162      41.366  -5.599  12.248  1.00 28.32           O  
+HETATM  874  O   HOH A 163      37.539  11.948  11.093  1.00 16.78           O  
+HETATM  875  O   HOH A 164      30.470  11.076  18.503  1.00 24.84           O  
+HETATM  876  O   HOH A 165      38.656  -6.463   7.908  1.00 24.11           O  
+HETATM  877  O   HOH A 166      22.859   7.860  18.955  1.00 27.98           O  
+HETATM  878  O   HOH A 167      19.483  -1.627  15.208  1.00 19.63           O  
+HETATM  879  O   HOH A 168      34.233  -9.382   8.181  1.00 21.53           O  
+HETATM  880  O   HOH A 169      28.970   9.577  20.204  1.00 24.25           O  
+HETATM  881  O   HOH A 170      25.090  -2.159 -14.529  1.00 20.05           O  
+HETATM  882  O   HOH A 171      53.044  11.300   9.946  1.00 28.11           O  
+HETATM  883  O   HOH A 172      23.760   0.694  20.314  1.00 23.87           O  
+HETATM  884  O   HOH A 173      36.689   3.227  -0.745  1.00 25.94           O  
+HETATM  885  O   HOH A 174      13.143  -5.401 -10.333  1.00 26.51           O  
+HETATM  886  O   HOH A 175      25.428  -8.920   5.666  1.00 22.87           O  
+HETATM  887  O   HOH A 176      37.854   0.125   0.233  0.50 18.09           O  
+HETATM  888  O   HOH A 177      51.471  12.069  12.709  1.00 32.91           O  
+HETATM  889  O   HOH A 178      38.418  -6.752  12.554  1.00 25.99           O  
+HETATM  890  O   HOH A 179      15.106  -1.805   0.979  1.00 15.92           O  
+HETATM  891  O   HOH A 180      13.640  -4.196  -0.586  1.00 21.29           O  
+HETATM  892  O   HOH A 181      31.574  11.766   3.560  1.00 27.86           O  
+HETATM  893  O   HOH A 182      18.112  -0.216   6.606  1.00 29.48           O  
+HETATM  894  O   HOH A 183      45.311   1.241  12.154  1.00 17.03           O  
+HETATM  895  O   HOH A 184      27.210   7.357  23.936  1.00 29.09           O  
+HETATM  896  O   HOH A 185      15.746  -4.442  12.629  1.00 28.14           O  
+HETATM  897  O   HOH A 186      44.818   0.360  15.680  1.00 20.79           O  
+HETATM  898  O   HOH A 187      45.295   8.001  17.691  1.00 36.02           O  
+HETATM  899  O   HOH A 188      12.926   3.195   0.724  1.00 24.33           O  
+HETATM  900  O   HOH A 189      16.405  -1.555   5.134  1.00 29.40           O  
+HETATM  901  O   HOH A 190      37.111   9.954  18.786  1.00 34.22           O  
+HETATM  902  O   HOH A 191      34.359  11.528   2.727  1.00 40.57           O  
+HETATM  903  O   HOH A 192      42.172  -5.220   6.490  1.00 21.00           O  
+HETATM  904  O   HOH A 193      32.443   4.036  26.249  1.00 42.07           O  
+HETATM  905  O   HOH A 194      28.949 -10.732  12.970  1.00 34.78           O  
+HETATM  906  O   HOH A 195      21.600  -4.764  17.572  1.00 35.35           O  
+HETATM  907  O   HOH A 196      15.985  -7.726 -11.734  1.00 21.50           O  
+HETATM  908  O   HOH A 197      26.970  -1.815  25.673  1.00 32.86           O  
+HETATM  909  O   HOH A 198      22.124  -7.793  16.334  1.00 25.24           O  
+HETATM  910  O   HOH A 199      25.284   6.901  21.278  1.00 27.03           O  
+HETATM  911  O   HOH A 200      26.957   3.158  28.081  1.00 29.22           O  
+HETATM  912  O   HOH A 201      28.369  11.465   2.295  1.00 35.05           O  
+HETATM  913  O   HOH A 202      31.934  -6.634  -5.393  1.00 27.66           O  
+HETATM  914  O   HOH A 203      18.470  -5.133   9.301  1.00 17.27           O  
+CONECT  211  674                                                                
+CONECT  674  211                                                                
+CONECT  704  811                                                                
+CONECT  728  811                                                                
+CONECT  811  704  728  834  849                                                 
+CONECT  811  852  914                                                           
+CONECT  834  811                                                                
+CONECT  849  811                                                                
+CONECT  852  811                                                                
+CONECT  914  811                                                                
+MASTER      266    0    1    1    8    0    2    6  913    1   10    8          
+END                                                                             
diff --git a/tests/testing/__init__.py b/tests/testing/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/tests/testing/utils.py b/tests/testing/utils.py
new file mode 100644
index 00000000..00547a9e
--- /dev/null
+++ b/tests/testing/utils.py
@@ -0,0 +1,78 @@
+"""Tests for graphein.testing.utils"""
+# Graphein
+# Author: Arian Jamasb <arian@jamasb.io>
+# License: MIT
+# Project Website: https://github.com/a-r-j/graphein
+# Code Repository: https://github.com/a-r-j/graphein
+
+from pathlib import Path
+
+import numpy as np
+import pandas as pd
+import pytest
+
+from graphein.protein import construct_graph
+from graphein.testing.utils import (
+    compare_approximate,
+    compare_exact,
+    edge_data_equal,
+    edges_equal,
+    graphs_equal,
+    graphs_isomorphic,
+    node_data_equal,
+    nodes_equal,
+)
+
+
+def test_graph_isomorphism():
+    """Test that the graph isomorphism is working."""
+    file_path = Path(__file__).parent.parent / "protein" / "test_data/4hhb.pdb"
+    G_1 = construct_graph(pdb_path=str(file_path))
+    G_2 = construct_graph(pdb_path=str(file_path))
+    assert graphs_isomorphic(G_1, G_2), "Graphs are not isomorphic."
+    assert graphs_equal(G_1, G_2), "Graphs are not equal."
+    assert nodes_equal(G_1, G_2), "Graphs do not contain the same nodes."
+    assert node_data_equal(G_1, G_2), "Node features differ."
+    assert edges_equal(G_1, G_2), "Graphs do not contain the same edges."
+    assert edge_data_equal(G_1, G_2), "Edge features differ."
+
+    file_path = Path(__file__).parent.parent / "protein" / "test_data/1lds.pdb"
+    G_2 = construct_graph(pdb_path=str(file_path))
+    assert not graphs_isomorphic(G_1, G_2), "Graphs not isomorphic."
+    assert not graphs_equal(G_1, G_2), "Graphs are equal."
+    assert not nodes_equal(G_1, G_2), "Graphs contain the same nodes."
+    assert not node_data_equal(G_1, G_2), "Node features do not differ."
+    assert not edges_equal(G_1, G_2), "Graphs contain the same edges."
+    assert not edge_data_equal(G_1, G_2), "Edge features do not differ."
+
+
+def test_dictionaries_equal():
+    dict_1 = {
+        "a": 1,
+        "b": 2,
+        "c": np.array([0, 1, 2]),
+        "d": pd.DataFrame({"a": [1, 2, 3]}),
+    }
+    dict_2 = {
+        "a": 1,
+        "b": 2,
+        "c": np.array([0, 1, 3]),
+        "d": pd.DataFrame({"a": [1, 2, 3]}),
+    }
+    dict_3 = {
+        "a": 1,
+        "b": 2,
+        "c": np.array([0, 1, 2]),
+        "d": pd.DataFrame({"a": [1, 2, 4]}),
+    }
+
+    assert compare_exact(dict_1, dict_1), "Dictionaries are not equal."
+    assert compare_approximate(dict_1, dict_1), "Dictionaries are not equal."
+
+    assert not compare_exact(dict_1, dict_2), "Dictionaries are equal."
+    assert not compare_exact(dict_1, dict_3), "Dictionaries are equal."
+    assert not compare_exact(dict_2, dict_3), "Dictionaries are equal."
+
+    assert not compare_approximate(dict_1, dict_2), "Dictionaries are equal."
+    assert not compare_approximate(dict_1, dict_3), "Dictionaries are equal."
+    assert not compare_approximate(dict_2, dict_3), "Dictionaries are equal."