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annabossler Nekkrad commited on
Commit
7d8bb7d
·
verified ·
1 Parent(s): ea0059e

examples (#4)

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- restructure as UMA and added few examples (c08d6bcd955c76f7ff49764d040a43ceba020f17)
- added cached read for the examples (4345481dc50d6bb157ce6aeaabae11d7d6f7bdcb)


Co-authored-by: Davide Sarpa <Nekkrad@users.noreply.huggingface.co>

Files changed (15) hide show
  1. .gradio/cached_examples/60/Input Structure Viewer/620f10ef77cc5a2ed260/mol_f64b17840f1a.pdb +75 -0
  2. .gradio/cached_examples/60/Input Structure Viewer/744b734a312412ffa4fe/mol_0383fa8150f0.pdb +12 -0
  3. .gradio/cached_examples/60/indices.csv +3 -0
  4. .gradio/cached_examples/60/log.csv +97 -0
  5. app.py +284 -87
  6. examples/10mer_b-DNA.pdb +636 -0
  7. examples/Cyclohexane.sdf +127 -0
  8. examples/Fe2O3.cif +61 -0
  9. examples/HEA.cif +0 -89
  10. examples/PtO2.cif +37 -0
  11. examples/catalyst.traj +0 -0
  12. examples/dioctyl_sebacate.xyz +82 -0
  13. examples/ethylene_carbonate.xyz +0 -12
  14. examples/metal_cplx.pdb +0 -243
  15. examples/protein.pdb +0 -755
.gradio/cached_examples/60/Input Structure Viewer/620f10ef77cc5a2ed260/mol_f64b17840f1a.pdb ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 Fe1 UNK 0 4.781 17.798 5.309 1.00 1.98 FE
3
+ ATOM 2 N2 UNK 0 4.953 17.762 3.418 1.00 2.65 N
4
+ ATOM 3 N1 UNK 0 3.512 16.312 4.982 1.00 2.46 N
5
+ ATOM 4 N4 UNK 0 6.171 19.186 5.425 1.00 3.51 N
6
+ ATOM 5 C7 UNK 0 5.365 18.820 2.668 1.00 2.42 C
7
+ ATOM 6 C12 UNK 0 6.032 19.891 3.329 1.00 3.08 C
8
+ ATOM 7 N3 UNK 0 6.513 19.986 4.632 1.00 4.46 N
9
+ ATOM 8 C13 UNK 0 6.910 19.549 6.760 1.00 3.30 C
10
+ ATOM 9 C1 UNK 0 2.707 15.711 5.860 1.00 3.34 C
11
+ ATOM 10 C14 UNK 0 7.673 18.569 7.310 1.00 2.79 C
12
+ ATOM 11 O1 UNK 0 4.772 16.216 1.692 1.00 6.63 O
13
+ ATOM 12 C5 UNK 0 3.640 15.794 3.749 1.00 3.19 C
14
+ ATOM 13 C15 UNK 0 8.274 18.767 8.525 1.00 2.91 C
15
+ ATOM 14 C8 UNK 0 5.128 18.979 1.304 1.00 3.02 C
16
+ ATOM 15 C16 UNK 0 8.083 19.993 9.175 1.00 4.18 C
17
+ ATOM 16 C9 UNK 0 5.471 20.152 0.664 1.00 3.81 C
18
+ ATOM 17 C11 UNK 0 6.403 21.059 2.630 1.00 3.99 C
19
+ ATOM 18 C6 UNK 0 4.513 16.587 2.809 1.00 3.83 C
20
+ ATOM 19 C10 UNK 0 6.098 21.183 1.318 1.00 4.23 C
21
+ ATOM 20 C17 UNK 0 7.314 20.974 8.581 1.00 4.90 C
22
+ ATOM 21 C2 UNK 0 1.947 14.568 5.459 1.00 4.66 C
23
+ ATOM 22 C18 UNK 0 6.742 20.747 7.360 1.00 4.05 C
24
+ ATOM 23 C4 UNK 0 2.978 14.690 3.315 1.00 4.66 C
25
+ ATOM 24 C3 UNK 0 2.096 14.097 4.189 1.00 4.97 C
26
+ ATOM 25 N2 UNK 0 4.609 17.762 7.200 1.00 2.65 N
27
+ ATOM 26 N1 UNK 0 6.050 16.312 5.636 1.00 2.46 N
28
+ ATOM 27 N4 UNK 0 3.391 19.186 5.194 1.00 3.51 N
29
+ ATOM 28 C7 UNK 0 4.197 18.820 7.950 1.00 2.42 C
30
+ ATOM 29 C12 UNK 0 3.530 19.891 7.290 1.00 3.08 C
31
+ ATOM 30 N3 UNK 0 3.049 19.986 5.987 1.00 4.46 N
32
+ ATOM 31 C13 UNK 0 2.652 19.549 3.859 1.00 3.30 C
33
+ ATOM 32 C1 UNK 0 6.855 15.711 4.758 1.00 3.34 C
34
+ ATOM 33 C14 UNK 0 1.889 18.569 3.309 1.00 2.79 C
35
+ ATOM 34 O1 UNK 0 4.790 16.216 8.927 1.00 6.63 O
36
+ ATOM 35 C5 UNK 0 5.922 15.794 6.869 1.00 3.19 C
37
+ ATOM 36 C15 UNK 0 1.288 18.767 2.094 1.00 2.91 C
38
+ ATOM 37 C8 UNK 0 4.434 18.979 9.315 1.00 3.02 C
39
+ ATOM 38 C16 UNK 0 1.479 19.993 1.443 1.00 4.18 C
40
+ ATOM 39 C9 UNK 0 4.091 20.152 9.955 1.00 3.81 C
41
+ ATOM 40 C11 UNK 0 3.159 21.059 7.988 1.00 3.99 C
42
+ ATOM 41 C6 UNK 0 5.049 16.587 7.810 1.00 3.83 C
43
+ ATOM 42 C10 UNK 0 3.464 21.183 9.301 1.00 4.23 C
44
+ ATOM 43 C17 UNK 0 2.248 20.974 2.038 1.00 4.90 C
45
+ ATOM 44 C2 UNK 0 7.615 14.568 5.160 1.00 4.66 C
46
+ ATOM 45 C18 UNK 0 2.820 20.747 3.259 1.00 4.05 C
47
+ ATOM 46 C4 UNK 0 6.584 14.690 7.303 1.00 4.66 C
48
+ ATOM 47 C3 UNK 0 7.466 14.097 6.430 1.00 4.97 C
49
+ ATOM 48 H1 UNK 0 2.640 16.034 6.729 1.00 4.03 H
50
+ ATOM 49 H14 UNK 0 7.789 17.763 6.859 1.00 3.32 H
51
+ ATOM 50 H15 UNK 0 8.795 18.100 8.910 1.00 3.47 H
52
+ ATOM 51 H8 UNK 0 4.734 18.289 0.821 1.00 3.63 H
53
+ ATOM 52 H16 UNK 0 8.474 20.147 10.006 1.00 5.05 H
54
+ ATOM 53 H9 UNK 0 5.272 20.247 -0.240 1.00 4.58 H
55
+ ATOM 54 H11 UNK 0 6.856 21.741 3.071 1.00 4.82 H
56
+ ATOM 55 H10 UNK 0 6.313 21.965 0.861 1.00 5.05 H
57
+ ATOM 56 H17 UNK 0 7.184 21.788 9.011 1.00 5.84 H
58
+ ATOM 57 H2 UNK 0 1.361 14.154 6.052 1.00 5.61 H
59
+ ATOM 58 H18 UNK 0 6.242 21.411 6.945 1.00 4.90 H
60
+ ATOM 59 H4 UNK 0 3.116 14.347 2.461 1.00 5.61 H
61
+ ATOM 60 H3 UNK 0 1.595 13.366 3.909 1.00 5.92 H
62
+ ATOM 61 H1 UNK 0 6.922 16.034 3.889 1.00 4.03 H
63
+ ATOM 62 H14 UNK 0 1.773 17.763 3.759 1.00 3.32 H
64
+ ATOM 63 H15 UNK 0 0.767 18.100 1.708 1.00 3.47 H
65
+ ATOM 64 H8 UNK 0 4.828 18.289 9.798 1.00 3.63 H
66
+ ATOM 65 H16 UNK 0 1.088 20.147 0.613 1.00 5.05 H
67
+ ATOM 66 H9 UNK 0 4.290 20.247 10.859 1.00 4.58 H
68
+ ATOM 67 H11 UNK 0 2.706 21.741 7.548 1.00 4.82 H
69
+ ATOM 68 H10 UNK 0 3.249 21.965 9.758 1.00 5.05 H
70
+ ATOM 69 H17 UNK 0 2.378 21.788 1.608 1.00 5.84 H
71
+ ATOM 70 H2 UNK 0 8.201 14.154 4.567 1.00 5.61 H
72
+ ATOM 71 H18 UNK 0 3.320 21.411 3.673 1.00 4.90 H
73
+ ATOM 72 H4 UNK 0 6.446 14.347 8.157 1.00 5.61 H
74
+ ATOM 73 H3 UNK 0 7.967 13.366 6.709 1.00 5.92 H
75
+ ENDMDL
.gradio/cached_examples/60/Input Structure Viewer/744b734a312412ffa4fe/mol_0383fa8150f0.pdb ADDED
@@ -0,0 +1,12 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MODEL 1
2
+ ATOM 1 O MOL 1 -0.123 -1.109 0.167 1.00 0.00 O
3
+ ATOM 2 C MOL 1 0.641 0.007 0.002 1.00 0.00 C
4
+ ATOM 3 C MOL 1 -1.468 -0.745 -0.081 1.00 0.00 C
5
+ ATOM 4 C MOL 1 -1.475 0.740 0.085 1.00 0.00 C
6
+ ATOM 5 O MOL 1 -0.134 1.118 -0.162 1.00 0.00 O
7
+ ATOM 6 O MOL 1 1.861 0.013 0.000 1.00 0.00 O
8
+ ATOM 7 H MOL 1 -2.135 -1.243 0.628 1.00 0.00 H
9
+ ATOM 8 H MOL 1 -1.741 -1.053 -1.096 1.00 0.00 H
10
+ ATOM 9 H MOL 1 -1.752 1.045 1.100 1.00 0.00 H
11
+ ATOM 10 H MOL 1 -2.147 1.231 -0.624 1.00 0.00 H
12
+ ENDMDL
.gradio/cached_examples/60/indices.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ 0
2
+ 0
3
+ 1
.gradio/cached_examples/60/log.csv ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Energy & Forces,Status,Input Structure Viewer,timestamp
2
+ Error during calculation: Detected that you are using FX to symbolically trace a dynamo-optimized function. This is not supported at the moment.,Error,,2025-10-07 10:28:07.462211
3
+ "Model: OMat
4
+ Total Energy: -486.278503 eV
5
+
6
+ Atomic Forces:
7
+ Atom 1: [-0.0159, 1.0451, 0.0219] eV/Å
8
+ Atom 2: [-0.2798, -0.7170, 0.8078] eV/Å
9
+ Atom 3: [0.8384, 1.1609, 0.5575] eV/Å
10
+ Atom 4: [-1.7949, -5.0462, 7.2730] eV/Å
11
+ Atom 5: [0.4704, -0.1075, 0.8201] eV/Å
12
+ Atom 6: [1.0255, 1.7919, -0.2198] eV/Å
13
+ Atom 7: [1.0239, 3.7880, -5.7796] eV/Å
14
+ Atom 8: [-1.2824, -1.7054, -2.1285] eV/Å
15
+ Atom 9: [-0.2589, -4.0113, -7.9796] eV/Å
16
+ Atom 10: [-0.6039, 5.6991, 3.6514] eV/Å
17
+ Atom 11: [0.3732, -0.7644, -2.3957] eV/Å
18
+ Atom 12: [1.1146, 1.2290, -0.5955] eV/Å
19
+ Atom 13: [-4.4031, 6.7766, -2.5187] eV/Å
20
+ Atom 14: [3.4825, 6.2603, 3.5538] eV/Å
21
+ Atom 15: [-3.0320, -1.9261, -7.0285] eV/Å
22
+ Atom 16: [1.3027, -1.5192, 7.1468] eV/Å
23
+ Atom 17: [-4.0448, -6.5102, -3.4644] eV/Å
24
+ Atom 18: [-0.4140, 0.6052, 2.1599] eV/Å
25
+ Atom 19: [-1.6909, -5.9189, 3.4337] eV/Å
26
+ Atom 20: [1.6396, -6.9551, -3.0435] eV/Å
27
+ Atom 21: [5.7410, 5.0294, -4.0916] eV/Å
28
+ Atom 22: [3.6828, -4.5361, 3.1120] eV/Å
29
+ Atom 23: [-1.3580, 2.4214, 7.0897] eV/Å
30
+ Atom 24: [3.9164, 5.5288, 1.9927] eV/Å
31
+ Atom 25: [0.2788, -0.7201, -0.7948] eV/Å
32
+ Atom 26: [-0.8291, 1.1662, -0.5700] eV/Å
33
+ Atom 27: [1.7858, -5.0581, -7.2889] eV/Å
34
+ Atom 28: [-0.4562, -0.1185, -0.7827] eV/Å
35
+ Atom 29: [-1.0268, 1.7857, 0.2164] eV/Å
36
+ Atom 30: [-1.0185, 3.8054, 5.7555] eV/Å
37
+ Atom 31: [1.2913, -1.7015, 2.1342] eV/Å
38
+ Atom 32: [0.2696, -4.0117, 7.9916] eV/Å
39
+ Atom 33: [0.6128, 5.7284, -3.6540] eV/Å
40
+ Atom 34: [-0.3708, -0.7543, 2.3827] eV/Å
41
+ Atom 35: [-1.1372, 1.2429, 0.6192] eV/Å
42
+ Atom 36: [4.3760, 6.7780, 2.4800] eV/Å
43
+ Atom 37: [-3.4956, 6.2765, -3.5852] eV/Å
44
+ Atom 38: [3.0729, -1.9218, 7.1292] eV/Å
45
+ Atom 39: [-1.3085, -1.5504, -7.1501] eV/Å
46
+ Atom 40: [4.0547, -6.5132, 3.5375] eV/Å
47
+ Atom 41: [0.4280, 0.5897, -2.1722] eV/Å
48
+ Atom 42: [1.6869, -5.9208, -3.4760] eV/Å
49
+ Atom 43: [-1.6544, -6.9748, 3.0213] eV/Å
50
+ Atom 44: [-5.7408, 5.0255, 4.0753] eV/Å
51
+ Atom 45: [-3.7102, -4.5755, -3.1247] eV/Å
52
+ Atom 46: [1.3733, 2.4034, -7.0912] eV/Å
53
+ Atom 47: [-3.9359, 5.5557, -2.0202] eV/Å
54
+ Atom 48: [-0.5668, 3.1299, 7.9536] eV/Å
55
+ Atom 49: [1.0211, -7.3617, -4.2057] eV/Å
56
+ Atom 50: [4.8395, -6.2404, 3.5808] eV/Å
57
+ Atom 51: [-3.7458, -6.4541, -4.2502] eV/Å
58
+ Atom 52: [3.6013, 1.3990, 7.6367] eV/Å
59
+ Atom 53: [-1.8825, 0.7311, -8.4224] eV/Å
60
+ Atom 54: [4.1429, 6.1051, 4.4576] eV/Å
61
+ Atom 55: [2.0290, 7.2390, -4.2785] eV/Å
62
+ Atom 56: [-1.2333, 7.6366, 3.9559] eV/Å
63
+ Atom 57: [-5.3474, -3.6443, 5.6971] eV/Å
64
+ Atom 58: [-4.7980, 6.1840, -3.9228] eV/Å
65
+ Atom 59: [1.3634, -2.8805, -7.9840] eV/Å
66
+ Atom 60: [-4.6823, -6.9338, -2.6268] eV/Å
67
+ Atom 61: [0.5607, 3.1264, -7.9435] eV/Å
68
+ Atom 62: [-1.0254, -7.3981, 4.2230] eV/Å
69
+ Atom 63: [-4.8136, -6.2201, -3.5629] eV/Å
70
+ Atom 64: [3.7596, -6.4653, 4.2536] eV/Å
71
+ Atom 65: [-3.6286, 1.4117, -7.7019] eV/Å
72
+ Atom 66: [1.8862, 0.7296, 8.4235] eV/Å
73
+ Atom 67: [-4.1587, 6.1305, -4.4805] eV/Å
74
+ Atom 68: [-2.0280, 7.2445, 4.2656] eV/Å
75
+ Atom 69: [1.2338, 7.6377, -3.9621] eV/Å
76
+ Atom 70: [5.3455, -3.6367, -5.6922] eV/Å
77
+ Atom 71: [4.8188, 6.2133, 3.9367] eV/Å
78
+ Atom 72: [-1.3684, -2.8787, 8.0083] eV/Å
79
+ Atom 73: [4.6987, -6.9594, 2.6332] eV/Å
80
+
81
+ Max Force: 9.0500 eV/Å",Calculation completed with OMat,"{""path"": "".gradio/cached_examples/60/Input Structure Viewer/620f10ef77cc5a2ed260/mol_f64b17840f1a.pdb"", ""url"": ""/gradio_api/file=/tmp/gradio/mol_f64b17840f1a.pdb"", ""size"": 5932, ""orig_name"": ""mol_f64b17840f1a.pdb"", ""mime_type"": null, ""is_stream"": false, ""meta"": {""_type"": ""gradio.FileData""}}",2025-10-07 10:28:29.346575
82
+ "Model: OMat
83
+ Total Energy: -61.259743 eV
84
+
85
+ Atomic Forces:
86
+ Atom 1: [0.4852, -0.4113, 0.1308] eV/Å
87
+ Atom 2: [3.4681, 0.0451, 0.0074] eV/Å
88
+ Atom 3: [-1.1240, -0.4818, 0.1482] eV/Å
89
+ Atom 4: [-1.1173, 0.4688, -0.1408] eV/Å
90
+ Atom 5: [0.4836, 0.3754, -0.1328] eV/Å
91
+ Atom 6: [-1.9642, -0.0112, -0.0003] eV/Å
92
+ Atom 7: [-0.0514, -0.2342, 0.1423] eV/Å
93
+ Atom 8: [-0.0548, -0.0089, -0.2599] eV/Å
94
+ Atom 9: [-0.0533, 0.0127, 0.2507] eV/Å
95
+ Atom 10: [-0.0719, 0.2455, -0.1456] eV/Å
96
+
97
+ Max Force: 3.4684 eV/Å",Calculation completed with OMat,"{""path"": "".gradio/cached_examples/60/Input Structure Viewer/744b734a312412ffa4fe/mol_0383fa8150f0.pdb"", ""url"": ""/gradio_api/file=/tmp/gradio/mol_0383fa8150f0.pdb"", ""size"": 829, ""orig_name"": ""mol_0383fa8150f0.pdb"", ""mime_type"": null, ""is_stream"": false, ""meta"": {""_type"": ""gradio.FileData""}}",2025-10-07 10:28:29.422459
app.py CHANGED
@@ -8,6 +8,7 @@ from ase.io.trajectory import Trajectory
8
  from gradio_molecule3d import Molecule3D
9
  from simulation_scripts_orbmol import load_orbmol_model, run_md_simulation, run_relaxation_simulation
10
  import hashlib
 
11
 
12
  # ==== Configuración Molecule3D ====
13
  DEFAULT_MOLECULAR_REPRESENTATIONS = [
@@ -39,6 +40,107 @@ DEFAULT_MOLECULAR_SETTINGS = {
39
  "disableFog": False,
40
  }
41
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
42
  # ==== Conversión a PDB para Molecule3D ====
43
  def convert_to_pdb_for_viewer(file_path):
44
  """Convierte cualquier archivo a PDB para Molecule3D"""
@@ -220,47 +322,70 @@ Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
220
  with gr.Tab("Single Point Energy"):
221
  with gr.Row():
222
  with gr.Column(scale=2):
223
- gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
 
224
  gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")
225
-
226
- xyz_input = gr.File(
227
- label="Upload Structure File",
228
- file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
229
- file_count="single"
230
- )
231
- task_name_spe = gr.Radio(
232
- ["OMol", "OMat", "OMol-Direct"],
233
- value="OMol",
234
- label="Model Type"
235
- )
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
236
  with gr.Row():
237
- charge_input = gr.Slider(-10, 10, 0, step=1, label="Charge")
238
- spin_input = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity")
239
 
240
- run_spe = gr.Button("Run OrbMol Prediction", variant="primary")
241
 
242
  with gr.Column(variant="panel", min_width=500):
243
- spe_out = gr.Textbox(label="Energy & Forces", lines=15, interactive=False)
244
- spe_status = gr.Textbox(label="Status", interactive=False)
245
 
246
- spe_viewer = Molecule3D(
247
- label="Input Structure Viewer",
248
- reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
249
- config=DEFAULT_MOLECULAR_SETTINGS
250
- )
251
 
252
- task_name_spe.change(
253
  lambda x: (
254
  gr.update(visible=x in ["OMol", "OMol-Direct"]),
255
  gr.update(visible=x in ["OMol", "OMol-Direct"])
256
  ),
257
- [task_name_spe],
258
- [charge_input, spin_input]
259
  )
260
 
261
- run_spe.click(
262
  predict_molecule,
263
- [xyz_input, task_name_spe, charge_input, spin_input],
264
  [spe_out, spe_status, spe_viewer]
265
  )
266
 
@@ -268,42 +393,80 @@ Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
268
  with gr.Tab("Molecular Dynamics"):
269
  with gr.Row():
270
  with gr.Column(scale=2):
271
- gr.Markdown("## Molecular Dynamics Simulation")
272
-
273
- xyz_md = gr.File(
274
- label="Upload Structure File",
275
- file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
276
- file_count="single"
277
- )
278
- task_name_md = gr.Radio(
279
- ["OMol", "OMat", "OMol-Direct"],
280
- value="OMol",
281
- label="Model Type"
282
- )
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
283
  with gr.Row():
284
- charge_md = gr.Slider(-10, 10, 0, step=1, label="Charge")
285
- spin_md = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity")
286
  with gr.Row():
287
- steps_md = gr.Slider(10, 2000, 100, step=10, label="Steps")
288
- temp_md = gr.Slider(10, 1500, 300, step=10, label="Temperature (K)")
289
  with gr.Row():
290
- timestep_md = gr.Slider(0.1, 5.0, 1.0, step=0.1, label="Timestep (fs)")
291
- ensemble_md = gr.Radio(["NVE", "NVT"], value="NVE", label="Ensemble")
292
- run_md_btn = gr.Button("Run MD Simulation", variant="primary")
293
 
294
  with gr.Column(variant="panel", min_width=520):
295
- md_status = gr.Textbox(label="MD Status", interactive=False)
296
- md_traj = gr.File(label="Trajectory (.traj)", interactive=False)
297
 
298
- md_viewer = Molecule3D(
299
- label="MD Result Viewer",
300
- reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
301
- config=DEFAULT_MOLECULAR_SETTINGS
302
- )
303
 
304
- md_log = gr.Textbox(label="Log", interactive=False, lines=15)
305
- md_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20)
306
- md_explain = gr.Markdown()
307
 
308
  task_name_md.change(
309
  lambda x: (
@@ -316,7 +479,7 @@ Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
316
 
317
  run_md_btn.click(
318
  md_wrapper,
319
- [xyz_md, task_name_md, charge_md, spin_md, steps_md, temp_md, timestep_md, ensemble_md],
320
  [md_status, md_traj, md_log, md_script, md_explain, md_viewer]
321
  )
322
 
@@ -324,40 +487,74 @@ Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
324
  with gr.Tab("Relaxation / Optimization"):
325
  with gr.Row():
326
  with gr.Column(scale=2):
327
- gr.Markdown("## Structure Relaxation/Optimization")
328
-
329
- xyz_rlx = gr.File(
330
- label="Upload Structure File",
331
- file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
332
- file_count="single"
333
- )
334
- task_name_rlx = gr.Radio(
335
- ["OMol", "OMat", "OMol-Direct"],
336
- value="OMol",
337
- label="Model Type"
338
- )
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
339
  with gr.Row():
340
- steps_rlx = gr.Slider(1, 2000, 300, step=1, label="Max Steps")
341
- fmax_rlx = gr.Slider(0.001, 0.5, 0.05, step=0.001, label="Fmax (eV/Å)")
342
  with gr.Row():
343
- charge_rlx = gr.Slider(-10, 10, 0, step=1, label="Charge")
344
- spin_rlx = gr.Slider(1, 11, 1, step=1, label="Spin")
345
- relax_cell = gr.Checkbox(False, label="Relax Unit Cell")
346
- run_rlx_btn = gr.Button("Run Optimization", variant="primary")
347
-
348
  with gr.Column(variant="panel", min_width=520):
349
- rlx_status = gr.Textbox(label="Status", interactive=False)
350
- rlx_traj = gr.File(label="Trajectory (.traj)", interactive=False)
351
 
352
- rlx_viewer = Molecule3D(
353
- label="Optimized Structure Viewer",
354
- reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
355
- config=DEFAULT_MOLECULAR_SETTINGS
356
- )
357
 
358
- rlx_log = gr.Textbox(label="Log", interactive=False, lines=15)
359
- rlx_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20)
360
- rlx_explain = gr.Markdown()
361
 
362
  task_name_rlx.change(
363
  lambda x: (
@@ -370,7 +567,7 @@ Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
370
 
371
  run_rlx_btn.click(
372
  relax_wrapper,
373
- [xyz_rlx, task_name_rlx, steps_rlx, fmax_rlx, charge_rlx, spin_rlx, relax_cell],
374
  [rlx_status, rlx_traj, rlx_log, rlx_script, rlx_explain, rlx_viewer]
375
  )
376
 
 
8
  from gradio_molecule3d import Molecule3D
9
  from simulation_scripts_orbmol import load_orbmol_model, run_md_simulation, run_relaxation_simulation
10
  import hashlib
11
+ from pathlib import Path
12
 
13
  # ==== Configuración Molecule3D ====
14
  DEFAULT_MOLECULAR_REPRESENTATIONS = [
 
40
  "disableFog": False,
41
  }
42
 
43
+
44
+ # ==== UI definition ====
45
+ # ==== SPE Inputs and Outputs ====
46
+ input_sp = gr.File(
47
+ label="Upload Structure File",
48
+ file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
49
+ file_count="single",
50
+ render=False
51
+ )
52
+
53
+ task_name_sp = gr.Radio(
54
+ ["OMol", "OMat", "OMol-Direct"],
55
+ value="OMol",
56
+ label="Model Type",
57
+ render=False
58
+ )
59
+ total_charge_sp = gr.Slider(-10, 10, 0, step=1, label="Charge",render=False)
60
+ spin_multiplicity_sp = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity",render=False)
61
+ run_sp = gr.Button("Run OrbMol Prediction", variant="primary",render=False)
62
+
63
+ spe_out = gr.Textbox(label="Energy & Forces", lines=15, interactive=False,render=False)
64
+ spe_status = gr.Textbox(label="Status", interactive=False,render=False)
65
+
66
+ spe_viewer = Molecule3D(
67
+ label="Input Structure Viewer",
68
+ reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
69
+ config=DEFAULT_MOLECULAR_SETTINGS,
70
+ render=False
71
+ )
72
+
73
+ #==== MD Inputs and Outputs ====
74
+
75
+ input_md = gr.File(
76
+ label="Upload Structure File",
77
+ file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
78
+ file_count="single",
79
+ render=False
80
+ )
81
+ task_name_md = gr.Radio(
82
+ ["OMol", "OMat", "OMol-Direct"],
83
+ value="OMol",
84
+ label="Model Type",
85
+ render=False
86
+ )
87
+ charge_md = gr.Slider(-10, 10, 0, step=1, label="Charge",render=False)
88
+ spin_md = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity",render=False)
89
+ steps_md = gr.Slider(10, 2000, 100, step=10, label="Steps",render=False)
90
+ temp_md = gr.Slider(10, 1500, 300, step=10, label="Temperature (K)",render=False)
91
+
92
+ timestep_md = gr.Slider(0.1, 5.0, 1.0, step=0.1, label="Timestep (fs)",render=False)
93
+ ensemble_md = gr.Radio(["NVE", "NVT"], value="NVE", label="Ensemble",render=False)
94
+ run_md_btn = gr.Button("Run MD Simulation", variant="primary",render=False)
95
+
96
+ md_status = gr.Textbox(label="MD Status", interactive=False,render=False)
97
+ md_traj = gr.File(label="Trajectory (.traj)", interactive=False,render=False)
98
+
99
+ md_viewer = Molecule3D(
100
+ label="MD Result Viewer",
101
+ reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
102
+ config=DEFAULT_MOLECULAR_SETTINGS,
103
+ render=False
104
+ )
105
+
106
+ md_log = gr.Textbox(label="Log", interactive=False, lines=15,render=False)
107
+ md_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20,render=False)
108
+ md_explain = gr.Markdown(render=False)
109
+
110
+ #==== Relax Inputs and Outputs ====
111
+ input_rlx = gr.File(
112
+ label="Upload Structure File",
113
+ file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
114
+ file_count="single",
115
+ render=False
116
+ )
117
+ task_name_rlx = gr.Radio(
118
+ ["OMol", "OMat", "OMol-Direct"],
119
+ value="OMol",
120
+ label="Model Type",
121
+ render=False
122
+ )
123
+ steps_rlx = gr.Slider(1, 2000, 300, step=1, label="Max Steps",render=False)
124
+ fmax_rlx = gr.Slider(0.001, 0.5, 0.05, step=0.001, label="Fmax (eV/Å)",render=False)
125
+ charge_rlx = gr.Slider(-10, 10, 0, step=1, label="Charge",render=False)
126
+ spin_rlx = gr.Slider(1, 11, 1, step=1, label="Spin",render=False)
127
+ relax_cell = gr.Checkbox(False, label="Relax Unit Cell",render=False)
128
+ run_rlx_btn = gr.Button("Run Optimization", variant="primary",render=False)
129
+ rlx_status = gr.Textbox(label="Status", interactive=False,render=False)
130
+ rlx_traj = gr.File(label="Trajectory (.traj)", interactive=False,render=False)
131
+
132
+ rlx_viewer = Molecule3D(
133
+ label="Optimized Structure Viewer",
134
+ reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
135
+ config=DEFAULT_MOLECULAR_SETTINGS,
136
+ render=False
137
+ )
138
+
139
+ rlx_log = gr.Textbox(label="Log", interactive=False, lines=15,render=False)
140
+ rlx_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20,render=False)
141
+ rlx_explain = gr.Markdown(render=False)
142
+
143
+
144
  # ==== Conversión a PDB para Molecule3D ====
145
  def convert_to_pdb_for_viewer(file_path):
146
  """Convierte cualquier archivo a PDB para Molecule3D"""
 
322
  with gr.Tab("Single Point Energy"):
323
  with gr.Row():
324
  with gr.Column(scale=2):
325
+ gr.Markdown("# OrbMol: Single Point Energy")
326
+ gr.Markdown("Run a quantum-accurate single point energy calculation with OrbMol models.")
327
  gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")
328
+ gr.Examples(
329
+ examples=[[str(Path(__file__).parent/ "./examples/10mer_b-DNA.pdb"),
330
+ "OMol",
331
+ 0,
332
+ 1,
333
+ "",
334
+ ],
335
+ [str(Path(__file__).parent/ "./examples/PtO2.cif"),
336
+ "OMat",
337
+ 0,
338
+ 1,
339
+ "",
340
+ ],
341
+ ],
342
+ example_labels=[
343
+ "A 10-mer DNA (A tiny DNA fragment)",
344
+ "An inorganic crystal (PtO2)",
345
+ ],
346
+ inputs=[
347
+ input_sp,
348
+ task_name_sp,
349
+ total_charge_sp,
350
+ spin_multiplicity_sp
351
+ ],
352
+ outputs=[
353
+ spe_out,
354
+ spe_status,
355
+ spe_viewer
356
+ ],
357
+ fn=predict_molecule,
358
+ run_on_click=True,
359
+ cache_examples=True,
360
+ label="Try an example!",
361
+ )
362
+ input_sp.render()
363
+ task_name_sp.render()
364
+
365
  with gr.Row():
366
+ total_charge_sp.render()
367
+ spin_multiplicity_sp.render()
368
 
369
+ run_sp.render()
370
 
371
  with gr.Column(variant="panel", min_width=500):
372
+ spe_out.render()
373
+ spe_status.render()
374
 
375
+ spe_viewer.render()
 
 
 
 
376
 
377
+ task_name_sp.change(
378
  lambda x: (
379
  gr.update(visible=x in ["OMol", "OMol-Direct"]),
380
  gr.update(visible=x in ["OMol", "OMol-Direct"])
381
  ),
382
+ [task_name_sp],
383
+ [total_charge_sp, spin_multiplicity_sp]
384
  )
385
 
386
+ run_sp.click(
387
  predict_molecule,
388
+ [input_sp, task_name_sp, total_charge_sp, spin_multiplicity_sp],
389
  [spe_out, spe_status, spe_viewer]
390
  )
391
 
 
393
  with gr.Tab("Molecular Dynamics"):
394
  with gr.Row():
395
  with gr.Column(scale=2):
396
+ gr.Markdown("## OrbMol: Molecular Dynamics Simulation")
397
+ gr.Markdown("Run a quantum-accurate molecular dynamics simulation with OrbMol models.")
398
+ gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")
399
+ gr.Examples(
400
+ examples=[[str(Path(__file__).parent/ "./examples/Cyclohexane.sdf"),
401
+ "OMol",
402
+ 0,
403
+ 1,
404
+ 1000,
405
+ 300,
406
+ 0.5,
407
+ "NVT",
408
+ "",
409
+ ],
410
+ [str(Path(__file__).parent/ "./examples/Cyclohexane.sdf"),
411
+ "OMol-Direct",
412
+ 0,
413
+ 1,
414
+ 1000,
415
+ 300,
416
+ 0.5,
417
+ "NVT",
418
+ "",
419
+ ],
420
+ ],
421
+ example_labels=[
422
+ "Cyclohexane with OMol",
423
+ "Cyclohexane with OMol-Direct",
424
+ ],
425
+ inputs=[
426
+ input_md,
427
+ task_name_md,
428
+ charge_md,
429
+ spin_md,
430
+ steps_md,
431
+ temp_md,
432
+ timestep_md,
433
+ ensemble_md
434
+ ],
435
+ outputs=[
436
+ md_status,
437
+ md_traj,
438
+ md_log,
439
+ md_script,
440
+ md_explain,
441
+ md_viewer
442
+ ],
443
+ fn=md_wrapper,
444
+ run_on_click=True,
445
+ cache_examples=True,
446
+ label="Try an example!",
447
+ )
448
+ input_md.render()
449
+ task_name_md.render()
450
  with gr.Row():
451
+ charge_md.render()
452
+ spin_md.render()
453
  with gr.Row():
454
+ steps_md.render()
455
+ temp_md.render()
456
  with gr.Row():
457
+ timestep_md.render()
458
+ ensemble_md.render()
459
+ run_md_btn.render()
460
 
461
  with gr.Column(variant="panel", min_width=520):
462
+ md_status.render()
463
+ md_traj.render()
464
 
465
+ md_viewer.render()
 
 
 
 
466
 
467
+ md_log.render()
468
+ md_script.render()
469
+ md_explain.render()
470
 
471
  task_name_md.change(
472
  lambda x: (
 
479
 
480
  run_md_btn.click(
481
  md_wrapper,
482
+ [input_md, task_name_md, charge_md, spin_md, steps_md, temp_md, timestep_md, ensemble_md],
483
  [md_status, md_traj, md_log, md_script, md_explain, md_viewer]
484
  )
485
 
 
487
  with gr.Tab("Relaxation / Optimization"):
488
  with gr.Row():
489
  with gr.Column(scale=2):
490
+ gr.Markdown("## OrbMol: Structure Relaxation/Optimization")
491
+ gr.Markdown("Run a quantum-accurate structure relaxation with OrbMol models.")
492
+ gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")
493
+ gr.Examples(
494
+ examples=[[str(Path(__file__).parent/ "./examples/dioctyl_sebacate.xyz"),
495
+ "OMol",
496
+ 1000,
497
+ 0.05,
498
+ 0,
499
+ 1,
500
+ False,
501
+ "",
502
+ ],
503
+ [str(Path(__file__).parent/ "./examples/Fe2O3.cif"),
504
+ "OMat",
505
+ 1000,
506
+ 0.05,
507
+ 0,
508
+ 1,
509
+ False,
510
+ "",
511
+ ],
512
+ ],
513
+ example_labels=[
514
+ "A branched Alkane (Dioctyl Sebacate)",
515
+ "An inorganic crystal (Fe2O3)",
516
+ ],
517
+ inputs=[
518
+ input_rlx,
519
+ task_name_rlx,
520
+ steps_rlx,
521
+ fmax_rlx,
522
+ charge_rlx,
523
+ spin_rlx,
524
+ relax_cell
525
+ ],
526
+ outputs=[
527
+ rlx_status,
528
+ rlx_traj,
529
+ rlx_log,
530
+ rlx_script,
531
+ rlx_explain,
532
+ rlx_viewer
533
+ ],
534
+ fn=relax_wrapper,
535
+ run_on_click=True,
536
+ cache_examples=True,
537
+ label="Try an example!",
538
+ )
539
+ input_rlx.render()
540
+ task_name_rlx.render()
541
  with gr.Row():
542
+ steps_rlx.render()
543
+ fmax_rlx.render()
544
  with gr.Row():
545
+ charge_rlx.render()
546
+ spin_rlx.render()
547
+ relax_cell.render()
548
+ run_rlx_btn.render()
 
549
  with gr.Column(variant="panel", min_width=520):
550
+ rlx_status.render()
551
+ rlx_traj.render()
552
 
553
+ rlx_viewer.render()
 
 
 
 
554
 
555
+ rlx_log.render()
556
+ rlx_script.render()
557
+ rlx_explain.render()
558
 
559
  task_name_rlx.change(
560
  lambda x: (
 
567
 
568
  run_rlx_btn.click(
569
  relax_wrapper,
570
+ [input_rlx, task_name_rlx, steps_rlx, fmax_rlx, charge_rlx, spin_rlx, relax_cell],
571
  [rlx_status, rlx_traj, rlx_log, rlx_script, rlx_explain, rlx_viewer]
572
  )
573
 
examples/10mer_b-DNA.pdb ADDED
@@ -0,0 +1,636 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CRYST1 24.870 40.390 66.200 90.00 90.00 90.00 P 21 21 21 1
2
+ ATOM 1 C5' DG A 2 23.543 29.175 22.594 1.00 47.19 C
3
+ ATOM 2 O5' DG A 2 22.840 29.751 21.498 1.00 40.36 O
4
+ ATOM 3 C4' DG A 2 23.494 27.709 22.279 1.00 47.81 C
5
+ ATOM 4 O4' DG A 2 22.193 27.252 22.674 1.00 38.76 O
6
+ ATOM 5 C3' DG A 2 23.693 27.325 20.807 1.00 28.58 C
7
+ ATOM 6 O3' DG A 2 24.723 26.320 20.653 1.00 40.44 O
8
+ ATOM 7 C2' DG A 2 22.273 26.885 20.416 1.00 21.14 C
9
+ ATOM 8 C1' DG A 2 21.721 26.304 21.716 1.00 33.95 C
10
+ ATOM 9 N1 DG A 2 17.197 24.279 23.037 1.00 15.44 N
11
+ ATOM 10 C2 DG A 2 18.434 23.717 23.155 1.00 9.63 C
12
+ ATOM 11 N2 DG A 2 18.508 22.456 23.668 1.00 16.69 N
13
+ ATOM 12 N3 DG A 2 19.537 24.360 22.770 1.00 30.98 N
14
+ ATOM 13 C4 DG A 2 19.290 25.594 22.274 1.00 18.56 C
15
+ ATOM 14 C5 DG A 2 18.083 26.212 22.142 1.00 15.06 C
16
+ ATOM 15 C6 DG A 2 16.904 25.525 22.545 1.00 11.88 C
17
+ ATOM 16 O6 DG A 2 15.739 25.916 22.518 1.00 21.30 O
18
+ ATOM 17 N7 DG A 2 18.207 27.455 21.636 1.00 32.37 N
19
+ ATOM 18 C8 DG A 2 19.526 27.584 21.429 1.00 36.47 C
20
+ ATOM 19 N9 DG A 2 20.237 26.470 21.780 1.00 34.00 N
21
+ ATOM 20 H01 DG A 2 22.599 29.062 20.874 1.00 40.36 H
22
+ ATOM 21 H02 DG A 2 24.556 29.560 22.710 1.00 47.19 H
23
+ ATOM 22 H03 DG A 2 23.046 29.392 23.539 1.00 47.19 H
24
+ ATOM 23 H04 DG A 2 24.329 27.251 22.810 1.00 47.81 H
25
+ ATOM 24 H05 DG A 2 24.064 28.118 20.157 1.00 28.58 H
26
+ ATOM 25 H06 DG A 2 22.257 26.176 19.589 1.00 21.14 H
27
+ ATOM 26 H07 DG A 2 21.677 27.734 20.082 1.00 21.14 H
28
+ ATOM 27 H08 DG A 2 21.994 25.256 21.841 1.00 33.95 H
29
+ ATOM 28 H09 DG A 2 16.415 23.719 23.344 1.00 15.44 H
30
+ ATOM 29 H10 DG A 2 19.405 22.002 23.766 1.00 16.69 H
31
+ ATOM 30 H11 DG A 2 17.666 21.975 23.950 1.00 16.69 H
32
+ ATOM 31 H12 DG A 2 19.985 28.485 21.022 1.00 36.47 H
33
+ ATOM 32 P DC A 3 25.064 25.621 19.252 1.00 44.67 P
34
+ ATOM 33 C5' DC A 3 24.584 23.285 20.335 1.00 45.75 C
35
+ ATOM 34 O5' DC A 3 24.260 24.246 19.327 1.00 35.42 O
36
+ ATOM 35 C4' DC A 3 23.523 22.233 20.245 1.00 43.02 C
37
+ ATOM 36 O4' DC A 3 22.256 22.844 20.453 1.00 36.85 O
38
+ ATOM 37 C3' DC A 3 23.424 21.557 18.903 1.00 40.14 C
39
+ ATOM 38 O3' DC A 3 24.121 20.309 18.928 1.00 49.62 O
40
+ ATOM 39 C2' DC A 3 21.930 21.406 18.661 1.00 53.79 C
41
+ ATOM 40 C1' DC A 3 21.278 21.966 19.909 1.00 22.18 C
42
+ ATOM 41 N1 DC A 3 20.196 22.889 19.521 1.00 25.44 N
43
+ ATOM 42 C2 DC A 3 18.909 22.584 19.816 1.00 19.81 C
44
+ ATOM 43 O2 DC A 3 18.685 21.512 20.382 1.00 29.92 O
45
+ ATOM 44 N3 DC A 3 17.935 23.447 19.502 1.00 21.59 N
46
+ ATOM 45 C4 DC A 3 18.217 24.603 18.897 1.00 14.01 C
47
+ ATOM 46 N4 DC A 3 17.221 25.499 18.629 1.00 26.88 N
48
+ ATOM 47 C5 DC A 3 19.526 24.945 18.571 1.00 27.59 C
49
+ ATOM 48 C6 DC A 3 20.537 24.048 18.899 1.00 27.05 C
50
+ ATOM 49 OP1 DC A 3 26.506 25.316 19.220 1.00 53.89 O
51
+ ATOM 50 OP2 DC A 3 24.559 26.412 18.115 1.00 57.79 O1-
52
+ ATOM 51 H01 DC A 3 24.577 23.750 21.321 1.00 45.75 H
53
+ ATOM 52 H02 DC A 3 23.794 21.487 20.992 1.00 43.02 H
54
+ ATOM 53 H03 DC A 3 23.887 22.122 18.094 1.00 40.14 H
55
+ ATOM 54 H04 DC A 3 21.645 20.370 18.478 1.00 53.79 H
56
+ ATOM 55 H05 DC A 3 21.624 21.971 17.780 1.00 53.79 H
57
+ ATOM 56 H06 DC A 3 20.925 21.163 20.556 1.00 22.18 H
58
+ ATOM 57 H07 DC A 3 17.440 26.380 18.187 1.00 26.88 H
59
+ ATOM 58 H08 DC A 3 16.266 25.280 18.873 1.00 26.88 H
60
+ ATOM 59 H09 DC A 3 19.752 25.888 18.073 1.00 27.59 H
61
+ ATOM 60 H10 DC A 3 21.578 24.269 18.663 1.00 27.05 H
62
+ ATOM 61 H13 DC A 3 25.580 22.867 20.188 1.00 45.75 H
63
+ ATOM 62 P DG A 4 24.249 19.412 17.617 1.00 44.54 P
64
+ ATOM 63 C5' DG A 4 22.714 17.625 18.753 1.00 37.89 C
65
+ ATOM 64 O5' DG A 4 22.931 18.537 17.670 1.00 32.01 O
66
+ ATOM 65 C4' DG A 4 21.393 16.960 18.505 1.00 53.00 C
67
+ ATOM 66 O4' DG A 4 20.353 17.952 18.496 1.00 38.79 O
68
+ ATOM 67 C3' DG A 4 21.264 16.229 17.176 1.00 56.72 C
69
+ ATOM 68 O3' DG A 4 20.284 15.214 17.238 1.00 64.12 O
70
+ ATOM 69 C2' DG A 4 20.793 17.368 16.288 1.00 40.81 C
71
+ ATOM 70 C1' DG A 4 19.716 17.901 17.218 1.00 30.52 C
72
+ ATOM 71 N1 DG A 4 15.933 21.214 17.352 1.00 27.94 N
73
+ ATOM 72 C2 DG A 4 15.972 19.930 17.816 1.00 23.44 C
74
+ ATOM 73 N2 DG A 4 14.831 19.416 18.353 1.00 42.64 N
75
+ ATOM 74 N3 DG A 4 17.068 19.179 17.717 1.00 21.56 N
76
+ ATOM 75 C4 DG A 4 18.084 19.825 17.121 1.00 23.44 C
77
+ ATOM 76 C5 DG A 4 18.121 21.100 16.635 1.00 23.22 C
78
+ ATOM 77 C6 DG A 4 16.952 21.904 16.749 1.00 29.21 C
79
+ ATOM 78 O6 DG A 4 16.769 23.057 16.368 1.00 38.58 O
80
+ ATOM 79 N7 DG A 4 19.313 21.394 16.077 1.00 28.01 N
81
+ ATOM 80 C8 DG A 4 20.017 20.263 16.232 1.00 27.82 C
82
+ ATOM 81 N9 DG A 4 19.305 19.281 16.869 1.00 28.53 N
83
+ ATOM 82 OP1 DG A 4 25.420 18.535 17.765 1.00 61.90 O
84
+ ATOM 83 OP2 DG A 4 24.208 20.296 16.440 1.00 37.36 O1-
85
+ ATOM 84 H01 DG A 4 22.691 18.165 19.700 1.00 37.89 H
86
+ ATOM 85 H02 DG A 4 21.311 16.226 19.307 1.00 53.00 H
87
+ ATOM 86 H03 DG A 4 22.172 15.724 16.848 1.00 56.72 H
88
+ ATOM 87 H04 DG A 4 20.476 17.099 15.280 1.00 40.81 H
89
+ ATOM 88 H05 DG A 4 21.578 18.100 16.096 1.00 40.81 H
90
+ ATOM 89 H06 DG A 4 18.825 17.275 17.170 1.00 30.52 H
91
+ ATOM 90 H07 DG A 4 15.059 21.708 17.465 1.00 27.94 H
92
+ ATOM 91 H08 DG A 4 14.817 18.465 18.693 1.00 42.64 H
93
+ ATOM 92 H09 DG A 4 13.999 19.986 18.411 1.00 42.64 H
94
+ ATOM 93 H10 DG A 4 21.044 20.139 15.889 1.00 27.82 H
95
+ ATOM 94 H11 DG A 4 23.516 16.889 18.810 1.00 37.89 H
96
+ ATOM 95 P DA A 5 20.356 13.969 16.245 1.00 57.01 P
97
+ ATOM 96 C5' DA A 5 18.015 13.569 17.362 1.00 47.67 C
98
+ ATOM 97 O5' DA A 5 18.810 13.581 16.161 1.00 47.12 O
99
+ ATOM 98 C4' DA A 5 16.672 14.088 16.957 1.00 64.79 C
100
+ ATOM 99 O4' DA A 5 16.842 15.447 16.561 1.00 47.60 O
101
+ ATOM 100 C3' DA A 5 16.019 13.393 15.764 1.00 51.50 C
102
+ ATOM 101 O3' DA A 5 14.762 12.796 16.120 1.00 52.18 O
103
+ ATOM 102 C2' DA A 5 15.952 14.498 14.696 1.00 45.00 C
104
+ ATOM 103 C1' DA A 5 15.851 15.732 15.569 1.00 26.88 C
105
+ ATOM 104 N1 DA A 5 14.966 20.578 14.118 1.00 27.61 N
106
+ ATOM 105 C2 DA A 5 14.178 19.652 14.669 1.00 18.53 C
107
+ ATOM 106 N3 DA A 5 14.463 18.392 14.984 1.00 29.16 N
108
+ ATOM 107 C4 DA A 5 15.750 18.110 14.661 1.00 15.08 C
109
+ ATOM 108 C5 DA A 5 16.673 18.953 14.098 1.00 22.49 C
110
+ ATOM 109 C6 DA A 5 16.230 20.279 13.819 1.00 18.12 C
111
+ ATOM 110 N6 DA A 5 17.045 21.222 13.268 1.00 29.30 N
112
+ ATOM 111 N7 DA A 5 17.863 18.346 13.913 1.00 34.85 N
113
+ ATOM 112 C8 DA A 5 17.658 17.103 14.382 1.00 28.14 C
114
+ ATOM 113 N9 DA A 5 16.391 16.916 14.867 1.00 16.69 N
115
+ ATOM 114 OP1 DA A 5 21.116 12.891 16.892 1.00 58.59 O
116
+ ATOM 115 OP2 DA A 5 20.837 14.423 14.910 1.00 51.96 O1-
117
+ ATOM 116 H01 DA A 5 18.460 14.213 18.121 1.00 47.67 H
118
+ ATOM 117 H02 DA A 5 16.027 13.923 17.820 1.00 64.79 H
119
+ ATOM 118 H03 DA A 5 16.575 12.535 15.385 1.00 51.50 H
120
+ ATOM 119 H04 DA A 5 15.138 14.384 13.980 1.00 45.00 H
121
+ ATOM 120 H05 DA A 5 16.850 14.515 14.079 1.00 45.00 H
122
+ ATOM 121 H06 DA A 5 14.829 15.926 15.894 1.00 26.88 H
123
+ ATOM 122 H07 DA A 5 13.160 19.973 14.891 1.00 18.53 H
124
+ ATOM 123 H08 DA A 5 18.002 20.992 13.042 1.00 29.30 H
125
+ ATOM 124 H09 DA A 5 16.692 22.150 13.086 1.00 29.30 H
126
+ ATOM 125 H10 DA A 5 18.421 16.325 14.377 1.00 28.14 H
127
+ ATOM 126 H11 DA A 5 17.949 12.570 17.793 1.00 47.67 H
128
+ ATOM 127 P DA A 6 13.866 12.006 15.063 1.00 43.68 P
129
+ ATOM 128 C5' DA A 6 11.802 13.597 15.290 1.00 42.29 C
130
+ ATOM 129 O5' DA A 6 12.879 13.111 14.480 1.00 28.20 O
131
+ ATOM 130 C4' DA A 6 11.111 14.603 14.435 1.00 33.23 C
132
+ ATOM 131 O4' DA A 6 12.152 15.460 13.962 1.00 41.48 O
133
+ ATOM 132 C3' DA A 6 10.417 14.070 13.187 1.00 18.16 C
134
+ ATOM 133 O3' DA A 6 9.007 14.369 13.181 1.00 30.42 O
135
+ ATOM 134 C2' DA A 6 11.240 14.692 12.061 1.00 52.97 C
136
+ ATOM 135 C1' DA A 6 11.699 15.974 12.719 1.00 38.93 C
137
+ ATOM 136 N1 DA A 6 13.999 20.191 10.852 1.00 17.93 N
138
+ ATOM 137 C2 DA A 6 12.753 19.962 11.272 1.00 23.00 C
139
+ ATOM 138 N3 DA A 6 12.210 18.824 11.698 1.00 21.37 N
140
+ ATOM 139 C4 DA A 6 13.116 17.823 11.657 1.00 15.93 C
141
+ ATOM 140 C5 DA A 6 14.416 17.901 11.246 1.00 19.88 C
142
+ ATOM 141 C6 DA A 6 14.873 19.187 10.815 1.00 17.26 C
143
+ ATOM 142 N6 DA A 6 16.161 19.418 10.427 1.00 19.85 N
144
+ ATOM 143 N7 DA A 6 15.049 16.714 11.356 1.00 29.55 N
145
+ ATOM 144 C8 DA A 6 14.115 15.899 11.868 1.00 17.83 C
146
+ ATOM 145 N9 DA A 6 12.918 16.526 12.078 1.00 19.06 N
147
+ ATOM 146 OP1 DA A 6 13.028 11.039 15.800 1.00 42.55 O
148
+ ATOM 147 OP2 DA A 6 14.715 11.499 13.968 1.00 54.20 O1-
149
+ ATOM 148 H01 DA A 6 12.183 14.061 16.200 1.00 42.29 H
150
+ ATOM 149 H02 DA A 6 10.329 15.054 15.046 1.00 33.23 H
151
+ ATOM 150 H03 DA A 6 10.399 12.984 13.100 1.00 18.16 H
152
+ ATOM 151 H04 DA A 6 10.693 14.834 11.129 1.00 52.97 H
153
+ ATOM 152 H05 DA A 6 12.083 14.059 11.783 1.00 52.97 H
154
+ ATOM 153 H06 DA A 6 10.929 16.745 12.711 1.00 38.93 H
155
+ ATOM 154 H07 DA A 6 12.089 20.826 11.265 1.00 23.00 H
156
+ ATOM 155 H08 DA A 6 16.829 18.661 10.417 1.00 19.85 H
157
+ ATOM 156 H09 DA A 6 16.446 20.346 10.149 1.00 19.85 H
158
+ ATOM 157 H10 DA A 6 14.292 14.847 12.093 1.00 17.83 H
159
+ ATOM 158 H11 DA A 6 11.133 12.798 15.610 1.00 42.29 H
160
+ ATOM 159 P DT A 7 8.081 14.050 11.915 1.00 40.72 P
161
+ ATOM 160 C5' DT A 7 7.907 16.635 11.686 1.00 34.88 C
162
+ ATOM 161 O5' DT A 7 8.239 15.387 11.076 1.00 35.21 O
163
+ ATOM 162 C4' DT A 7 8.162 17.628 10.598 1.00 31.45 C
164
+ ATOM 163 O4' DT A 7 9.543 17.580 10.279 1.00 46.82 O
165
+ ATOM 164 C3' DT A 7 7.461 17.284 9.296 1.00 23.76 C
166
+ ATOM 165 O3' DT A 7 6.251 18.034 9.162 1.00 44.27 O
167
+ ATOM 166 C2' DT A 7 8.532 17.527 8.223 1.00 26.30 C
168
+ ATOM 167 C1' DT A 7 9.644 18.209 9.019 1.00 28.96 C
169
+ ATOM 168 N1 DT A 7 11.021 17.903 8.565 1.00 20.47 N
170
+ ATOM 169 C2 DT A 7 11.822 18.923 8.176 1.00 28.01 C
171
+ ATOM 170 O2 DT A 7 11.383 20.077 8.143 1.00 40.01 O
172
+ ATOM 171 N3 DT A 7 13.119 18.641 7.852 1.00 27.94 N
173
+ ATOM 172 C4 DT A 7 13.633 17.372 7.882 1.00 15.14 C
174
+ ATOM 173 O4 DT A 7 14.830 17.222 7.619 1.00 32.54 O
175
+ ATOM 174 C5 DT A 7 12.781 16.325 8.235 1.00 10.83 C
176
+ ATOM 175 C6 DT A 7 11.465 16.616 8.594 1.00 12.19 C
177
+ ATOM 176 C7 DT A 7 13.269 14.902 8.236 1.00 36.33 C
178
+ ATOM 177 OP1 DT A 7 6.668 13.960 12.342 1.00 46.75 O
179
+ ATOM 178 OP2 DT A 7 8.600 12.894 11.137 1.00 42.53 O1-
180
+ ATOM 179 H01 DT A 7 8.542 16.829 12.550 1.00 34.88 H
181
+ ATOM 180 H02 DT A 7 7.807 18.590 10.967 1.00 31.45 H
182
+ ATOM 181 H03 DT A 7 7.107 16.256 9.222 1.00 23.76 H
183
+ ATOM 182 H04 DT A 7 8.176 18.117 7.378 1.00 26.30 H
184
+ ATOM 183 H05 DT A 7 8.876 16.589 7.788 1.00 26.30 H
185
+ ATOM 184 H06 DT A 7 9.516 19.290 8.955 1.00 28.96 H
186
+ ATOM 185 H07 DT A 7 13.725 19.401 7.579 1.00 27.94 H
187
+ ATOM 186 H08 DT A 7 10.792 15.814 8.898 1.00 12.19 H
188
+ ATOM 187 H09 DT A 7 14.229 14.848 8.749 1.00 36.33 H
189
+ ATOM 188 H10 DT A 7 12.546 14.270 8.751 1.00 36.33 H
190
+ ATOM 189 H11 DT A 7 6.884 16.667 12.062 1.00 34.88 H
191
+ ATOM 190 H12 DT A 7 13.387 14.557 7.209 1.00 36.33 H
192
+ ATOM 191 P DT A 8 5.384 17.990 7.824 1.00 49.10 P
193
+ ATOM 192 C5' DT A 8 6.146 20.478 7.418 1.00 34.73 C
194
+ ATOM 193 O5' DT A 8 6.086 19.118 6.927 1.00 48.80 O
195
+ ATOM 194 C4' DT A 8 6.995 21.229 6.438 1.00 28.73 C
196
+ ATOM 195 O4' DT A 8 8.188 20.458 6.284 1.00 39.07 O
197
+ ATOM 196 C3' DT A 8 6.418 21.332 5.029 1.00 37.88 C
198
+ ATOM 197 O3' DT A 8 5.967 22.667 4.696 1.00 52.04 O
199
+ ATOM 198 C2' DT A 8 7.513 20.718 4.139 1.00 32.80 C
200
+ ATOM 199 C1' DT A 8 8.736 20.855 5.034 1.00 36.58 C
201
+ ATOM 200 N1 DT A 8 9.823 19.876 4.759 1.00 24.57 N
202
+ ATOM 201 C2 DT A 8 11.086 20.316 4.494 1.00 19.41 C
203
+ ATOM 202 O2 DT A 8 11.324 21.516 4.389 1.00 32.74 O
204
+ ATOM 203 N3 DT A 8 12.094 19.403 4.412 1.00 25.12 N
205
+ ATOM 204 C4 DT A 8 11.876 18.060 4.551 1.00 31.35 C
206
+ ATOM 205 O4 DT A 8 12.858 17.317 4.503 1.00 28.53 O
207
+ ATOM 206 C5 DT A 8 10.569 17.611 4.765 1.00 22.80 C
208
+ ATOM 207 C6 DT A 8 9.545 18.548 4.904 1.00 20.28 C
209
+ ATOM 208 C7 DT A 8 10.261 16.140 4.896 1.00 24.98 C
210
+ ATOM 209 OP1 DT A 8 4.025 18.444 8.180 1.00 41.11 O
211
+ ATOM 210 OP2 DT A 8 5.458 16.668 7.160 1.00 39.21 O1-
212
+ ATOM 211 H01 DT A 8 6.597 20.505 8.410 1.00 34.73 H
213
+ ATOM 212 H02 DT A 8 7.109 22.240 6.830 1.00 28.73 H
214
+ ATOM 213 H03 DT A 8 5.485 20.786 4.891 1.00 37.88 H
215
+ ATOM 214 H04 DT A 8 7.617 21.196 3.165 1.00 32.80 H
216
+ ATOM 215 H05 DT A 8 7.302 19.674 3.908 1.00 32.80 H
217
+ ATOM 216 H06 DT A 8 9.179 21.846 4.931 1.00 36.58 H
218
+ ATOM 217 H07 DT A 8 13.035 19.729 4.243 1.00 25.12 H
219
+ ATOM 218 H08 DT A 8 8.529 18.221 5.127 1.00 20.28 H
220
+ ATOM 219 H09 DT A 8 9.305 15.926 4.419 1.00 24.98 H
221
+ ATOM 220 H10 DT A 8 11.046 15.559 4.412 1.00 24.98 H
222
+ ATOM 221 H11 DT A 8 10.208 15.872 5.951 1.00 24.98 H
223
+ ATOM 222 H13 DT A 8 5.152 20.917 7.506 1.00 34.73 H
224
+ ATOM 223 P DC A 9 5.531 23.071 3.209 1.00 48.97 P
225
+ ATOM 224 C5' DC A 9 7.636 24.627 3.249 1.00 50.86 C
226
+ ATOM 225 O5' DC A 9 6.926 23.547 2.611 1.00 43.99 O
227
+ ATOM 226 C4' DC A 9 8.897 24.853 2.457 1.00 46.66 C
228
+ ATOM 227 O4' DC A 9 9.638 23.627 2.448 1.00 42.69 O
229
+ ATOM 228 C3' DC A 9 8.717 25.240 0.998 1.00 56.96 C
230
+ ATOM 229 O3' DC A 9 9.470 26.414 0.667 1.00 63.54 O
231
+ ATOM 230 C2' DC A 9 9.126 23.965 0.253 1.00 50.41 C
232
+ ATOM 231 C1' DC A 9 10.241 23.483 1.157 1.00 41.08 C
233
+ ATOM 232 N1 DC A 9 10.524 22.022 1.015 1.00 37.23 N
234
+ ATOM 233 C2 DC A 9 11.814 21.603 0.840 1.00 40.54 C
235
+ ATOM 234 O2 DC A 9 12.691 22.447 0.670 1.00 43.89 O
236
+ ATOM 235 N3 DC A 9 12.106 20.297 0.873 1.00 32.57 N
237
+ ATOM 236 C4 DC A 9 11.141 19.395 1.046 1.00 24.65 C
238
+ ATOM 237 N4 DC A 9 11.461 18.075 1.089 1.00 27.84 N
239
+ ATOM 238 C5 DC A 9 9.803 19.775 1.177 1.00 17.61 C
240
+ ATOM 239 C6 DC A 9 9.499 21.133 1.167 1.00 30.63 C
241
+ ATOM 240 OP1 DC A 9 4.648 24.244 3.269 1.00 62.33 O
242
+ ATOM 241 OP2 DC A 9 5.010 21.905 2.470 1.00 51.53 O1-
243
+ ATOM 242 H01 DC A 9 7.881 24.359 4.277 1.00 50.86 H
244
+ ATOM 243 H02 DC A 9 9.387 25.693 2.949 1.00 46.66 H
245
+ ATOM 244 H03 DC A 9 7.704 25.538 0.728 1.00 56.96 H
246
+ ATOM 245 H04 DC A 9 9.409 24.112 -0.789 1.00 50.41 H
247
+ ATOM 246 H05 DC A 9 8.308 23.246 0.199 1.00 50.41 H
248
+ ATOM 247 H06 DC A 9 11.169 24.018 0.956 1.00 41.08 H
249
+ ATOM 248 H07 DC A 9 10.736 17.384 1.217 1.00 27.84 H
250
+ ATOM 249 H08 DC A 9 12.424 17.785 0.993 1.00 27.84 H
251
+ ATOM 250 H09 DC A 9 9.017 19.027 1.284 1.00 17.61 H
252
+ ATOM 251 H10 DC A 9 8.471 21.477 1.277 1.00 30.63 H
253
+ ATOM 252 H12 DC A 9 7.027 25.530 3.276 1.00 50.86 H
254
+ ATOM 253 P DG A 10 9.055 27.333 -0.581 1.00 65.48 P
255
+ ATOM 254 C5' DG A 10 11.382 26.940 -1.720 1.00 71.73 C
256
+ ATOM 255 O5' DG A 10 9.954 26.765 -1.771 1.00 70.30 O
257
+ ATOM 256 C4' DG A 10 11.972 26.090 -2.802 1.00 58.69 C
258
+ ATOM 257 O4' DG A 10 11.802 24.724 -2.404 1.00 41.03 O
259
+ ATOM 258 C3' DG A 10 11.327 26.178 -4.188 1.00 45.61 C
260
+ ATOM 259 O3' DG A 10 12.311 26.096 -5.214 1.00 52.70 O
261
+ ATOM 260 C2' DG A 10 10.414 24.962 -4.186 1.00 36.02 C
262
+ ATOM 261 C1' DG A 10 11.429 24.028 -3.587 1.00 50.90 C
263
+ ATOM 262 N1 DG A 10 12.729 19.299 -2.720 1.00 23.54 N
264
+ ATOM 263 C2 DG A 10 13.498 20.365 -3.082 1.00 8.73 C
265
+ ATOM 264 N2 DG A 10 14.834 20.169 -3.237 1.00 23.15 N
266
+ ATOM 265 N3 DG A 10 12.982 21.573 -3.267 1.00 24.68 N
267
+ ATOM 266 C4 DG A 10 11.656 21.601 -3.061 1.00 31.53 C
268
+ ATOM 267 C5 DG A 10 10.818 20.588 -2.718 1.00 38.99 C
269
+ ATOM 268 C6 DG A 10 11.376 19.292 -2.511 1.00 35.78 C
270
+ ATOM 269 O6 DG A 10 10.813 18.252 -2.179 1.00 34.90 O
271
+ ATOM 270 N7 DG A 10 9.541 21.009 -2.613 1.00 39.96 N
272
+ ATOM 271 C8 DG A 10 9.616 22.315 -2.910 1.00 44.49 C
273
+ ATOM 272 N9 DG A 10 10.890 22.713 -3.200 1.00 45.86 N
274
+ ATOM 273 OP1 DG A 10 9.496 28.717 -0.258 1.00 59.09 O
275
+ ATOM 274 OP2 DG A 10 7.632 27.106 -0.947 1.00 45.71 O1-
276
+ ATOM 275 H01 DG A 10 11.763 26.626 -0.748 1.00 71.73 H
277
+ ATOM 276 H02 DG A 10 12.996 26.450 -2.907 1.00 58.69 H
278
+ ATOM 277 H03 DG A 10 10.803 27.115 -4.378 1.00 45.61 H
279
+ ATOM 278 H04 DG A 10 9.959 24.672 -5.133 1.00 36.02 H
280
+ ATOM 279 H05 DG A 10 9.534 25.093 -3.557 1.00 36.02 H
281
+ ATOM 280 H06 DG A 10 12.225 23.806 -4.298 1.00 50.90 H
282
+ ATOM 281 H07 DG A 10 13.209 18.420 -2.592 1.00 23.54 H
283
+ ATOM 282 H08 DG A 10 15.431 20.941 -3.499 1.00 23.15 H
284
+ ATOM 283 H09 DG A 10 15.230 19.252 -3.091 1.00 23.15 H
285
+ ATOM 284 H10 DG A 10 8.756 22.984 -2.919 1.00 44.49 H
286
+ ATOM 285 H11 DG A 10 11.648 27.987 -1.863 1.00 71.73 H
287
+ ATOM 286 P DC A 11 12.763 27.421 -5.980 1.00 60.62 P
288
+ ATOM 287 C5' DC A 11 15.275 27.108 -5.318 1.00 54.70 C
289
+ ATOM 288 O5' DC A 11 14.272 27.086 -6.366 1.00 57.57 O
290
+ ATOM 289 C4' DC A 11 16.222 25.946 -5.510 1.00 72.51 C
291
+ ATOM 290 O4' DC A 11 15.443 24.754 -5.397 1.00 47.18 O
292
+ ATOM 291 C3' DC A 11 16.942 25.827 -6.848 1.00 29.82 C
293
+ ATOM 292 O3' DC A 11 18.340 25.511 -6.701 1.00 43.53 O
294
+ ATOM 293 C2' DC A 11 16.118 24.767 -7.578 1.00 51.34 C
295
+ ATOM 294 C1' DC A 11 15.856 23.836 -6.414 1.00 30.07 C
296
+ ATOM 295 N1 DC A 11 14.672 22.975 -6.637 1.00 23.25 N
297
+ ATOM 296 C2 DC A 11 14.802 21.628 -6.529 1.00 20.38 C
298
+ ATOM 297 O2 DC A 11 15.924 21.178 -6.314 1.00 38.77 O
299
+ ATOM 298 N3 DC A 11 13.723 20.842 -6.627 1.00 15.92 N
300
+ ATOM 299 C4 DC A 11 12.515 21.373 -6.836 1.00 15.82 C
301
+ ATOM 300 N4 DC A 11 11.410 20.574 -6.872 1.00 28.04 N
302
+ ATOM 301 C5 DC A 11 12.348 22.744 -6.978 1.00 26.17 C
303
+ ATOM 302 C6 DC A 11 13.470 23.558 -6.869 1.00 35.50 C
304
+ ATOM 303 OP1 DC A 11 12.796 28.572 -5.049 1.00 63.74 O
305
+ ATOM 304 OP2 DC A 11 11.886 27.542 -7.164 1.00 52.44 O1-
306
+ ATOM 305 H01 DC A 11 14.789 27.026 -4.346 1.00 54.70 H
307
+ ATOM 306 H02 DC A 11 17.000 26.106 -4.763 1.00 72.51 H
308
+ ATOM 307 H03 DC A 11 16.988 26.760 -7.409 1.00 29.82 H
309
+ ATOM 308 H04 DC A 11 18.668 25.120 -7.514 1.00 43.53 H
310
+ ATOM 309 H05 DC A 11 16.597 24.313 -8.445 1.00 51.34 H
311
+ ATOM 310 H06 DC A 11 15.196 25.176 -7.992 1.00 51.34 H
312
+ ATOM 311 H07 DC A 11 16.719 23.199 -6.217 1.00 30.07 H
313
+ ATOM 312 H08 DC A 11 10.497 20.981 -7.015 1.00 28.04 H
314
+ ATOM 313 H09 DC A 11 11.505 19.575 -6.756 1.00 28.04 H
315
+ ATOM 314 H10 DC A 11 11.364 23.171 -7.170 1.00 26.17 H
316
+ ATOM 315 H11 DC A 11 15.831 28.044 -5.364 1.00 54.70 H
317
+ ATOM 316 H12 DC A 11 13.385 24.640 -6.968 1.00 35.50 H
318
+ TER
319
+ ATOM 317 C5' DG B 14 14.100 10.021 -7.156 1.00 34.84 C
320
+ ATOM 318 O5' DG B 14 13.051 10.094 -6.177 1.00 50.94 O
321
+ ATOM 319 C4' DG B 14 15.113 10.992 -6.657 1.00 48.06 C
322
+ ATOM 320 O4' DG B 14 14.556 12.300 -6.755 1.00 37.01 O
323
+ ATOM 321 C3' DG B 14 15.445 10.806 -5.189 1.00 50.58 C
324
+ ATOM 322 O3' DG B 14 16.836 10.560 -5.013 1.00 51.98 O
325
+ ATOM 323 C2' DG B 14 14.937 12.100 -4.529 1.00 40.32 C
326
+ ATOM 324 C1' DG B 14 15.058 13.086 -5.671 1.00 46.69 C
327
+ ATOM 325 N1 DG B 14 13.952 18.079 -5.973 1.00 19.52 N
328
+ ATOM 326 C2 DG B 14 15.171 17.485 -6.107 1.00 18.48 C
329
+ ATOM 327 N2 DG B 14 16.244 18.292 -6.325 1.00 36.58 N
330
+ ATOM 328 N3 DG B 14 15.329 16.161 -5.986 1.00 46.96 N
331
+ ATOM 329 C4 DG B 14 14.179 15.499 -5.721 1.00 35.70 C
332
+ ATOM 330 C5 DG B 14 12.937 16.041 -5.558 1.00 26.27 C
333
+ ATOM 331 C6 DG B 14 12.761 17.451 -5.710 1.00 40.82 C
334
+ ATOM 332 O6 DG B 14 11.723 18.111 -5.630 1.00 44.39 O
335
+ ATOM 333 N7 DG B 14 12.016 15.103 -5.269 1.00 37.54 N
336
+ ATOM 334 C8 DG B 14 12.710 13.957 -5.259 1.00 23.48 C
337
+ ATOM 335 N9 DG B 14 14.036 14.140 -5.536 1.00 29.17 N
338
+ ATOM 336 H01 DG B 14 14.501 9.014 -7.273 1.00 34.84 H
339
+ ATOM 337 H02 DG B 14 13.735 10.310 -8.141 1.00 34.84 H
340
+ ATOM 338 H03 DG B 14 16.013 10.841 -7.253 1.00 48.06 H
341
+ ATOM 339 H04 DG B 14 14.974 9.936 -4.732 1.00 50.58 H
342
+ ATOM 340 H05 DG B 14 15.486 12.388 -3.632 1.00 40.32 H
343
+ ATOM 341 H06 DG B 14 13.904 12.000 -4.196 1.00 40.32 H
344
+ ATOM 342 H07 DG B 14 16.056 13.518 -5.749 1.00 46.69 H
345
+ ATOM 343 H08 DG B 14 13.922 19.083 -6.078 1.00 19.52 H
346
+ ATOM 344 H09 DG B 14 17.167 17.892 -6.414 1.00 36.58 H
347
+ ATOM 345 H10 DG B 14 16.118 19.291 -6.398 1.00 36.58 H
348
+ ATOM 346 H11 DG B 14 12.265 12.984 -5.052 1.00 23.48 H
349
+ ATOM 347 H12 DG B 14 12.879 11.013 -5.960 1.00 50.94 H
350
+ ATOM 348 P DC B 15 17.478 10.380 -3.569 1.00 46.26 P
351
+ ATOM 349 C5' DC B 15 18.963 12.531 -3.996 1.00 28.78 C
352
+ ATOM 350 O5' DC B 15 17.957 11.865 -3.208 1.00 40.97 O
353
+ ATOM 351 C4' DC B 15 18.936 13.958 -3.536 1.00 32.84 C
354
+ ATOM 352 O4' DC B 15 17.592 14.409 -3.622 1.00 37.24 O
355
+ ATOM 353 C3' DC B 15 19.253 14.139 -2.066 1.00 43.98 C
356
+ ATOM 354 O3' DC B 15 20.659 14.219 -1.858 1.00 40.90 O
357
+ ATOM 355 C2' DC B 15 18.520 15.417 -1.728 1.00 36.26 C
358
+ ATOM 356 C1' DC B 15 17.545 15.602 -2.872 1.00 20.54 C
359
+ ATOM 357 N1 DC B 15 16.145 15.696 -2.428 1.00 23.10 N
360
+ ATOM 358 C2 DC B 15 15.507 16.886 -2.558 1.00 32.12 C
361
+ ATOM 359 O2 DC B 15 16.162 17.846 -2.957 1.00 30.04 O
362
+ ATOM 360 N3 DC B 15 14.209 16.983 -2.264 1.00 32.94 N
363
+ ATOM 361 C4 DC B 15 13.536 15.919 -1.825 1.00 16.43 C
364
+ ATOM 362 N4 DC B 15 12.205 16.017 -1.553 1.00 34.91 N
365
+ ATOM 363 C5 DC B 15 14.164 14.689 -1.652 1.00 22.75 C
366
+ ATOM 364 C6 DC B 15 15.509 14.584 -1.979 1.00 26.42 C
367
+ ATOM 365 OP1 DC B 15 18.665 9.516 -3.729 1.00 46.07 O
368
+ ATOM 366 OP2 DC B 15 16.427 9.940 -2.633 1.00 40.43 O1-
369
+ ATOM 367 H01 DC B 15 18.724 12.465 -5.058 1.00 28.78 H
370
+ ATOM 368 H02 DC B 15 19.668 14.482 -4.150 1.00 32.84 H
371
+ ATOM 369 H03 DC B 15 18.942 13.310 -1.430 1.00 43.98 H
372
+ ATOM 370 H04 DC B 15 19.194 16.266 -1.614 1.00 36.26 H
373
+ ATOM 371 H05 DC B 15 17.991 15.320 -0.780 1.00 36.26 H
374
+ ATOM 372 H06 DC B 15 17.821 16.514 -3.401 1.00 20.54 H
375
+ ATOM 373 H07 DC B 15 11.695 15.208 -1.227 1.00 34.91 H
376
+ ATOM 374 H08 DC B 15 11.728 16.898 -1.678 1.00 34.91 H
377
+ ATOM 375 H09 DC B 15 13.613 13.830 -1.269 1.00 22.75 H
378
+ ATOM 376 H10 DC B 15 16.039 13.637 -1.878 1.00 26.42 H
379
+ ATOM 377 H12 DC B 15 19.947 12.079 -3.869 1.00 28.78 H
380
+ ATOM 378 P DG B 16 21.304 14.529 -0.436 1.00 42.39 P
381
+ ATOM 379 C5' DG B 16 22.177 16.876 -1.212 1.00 33.20 C
382
+ ATOM 380 O5' DG B 16 21.306 16.117 -0.363 1.00 45.08 O
383
+ ATOM 381 C4' DG B 16 21.739 18.292 -1.021 1.00 24.95 C
384
+ ATOM 382 O4' DG B 16 20.305 18.225 -1.048 1.00 32.83 O
385
+ ATOM 383 C3' DG B 16 22.101 18.959 0.293 1.00 41.12 C
386
+ ATOM 384 O3' DG B 16 22.592 20.293 0.097 1.00 53.45 O
387
+ ATOM 385 C2' DG B 16 20.820 18.829 1.121 1.00 28.93 C
388
+ ATOM 386 C1' DG B 16 19.765 18.985 0.046 1.00 37.44 C
389
+ ATOM 387 N1 DG B 16 14.712 19.349 0.418 1.00 17.72 N
390
+ ATOM 388 C2 DG B 16 15.606 20.268 -0.027 1.00 16.23 C
391
+ ATOM 389 N2 DG B 16 15.134 21.493 -0.382 1.00 33.42 N
392
+ ATOM 390 N3 DG B 16 16.912 20.017 -0.072 1.00 26.37 N
393
+ ATOM 391 C4 DG B 16 17.236 18.794 0.384 1.00 31.72 C
394
+ ATOM 392 C5 DG B 16 16.400 17.832 0.868 1.00 9.96 C
395
+ ATOM 393 C6 DG B 16 14.996 18.090 0.882 1.00 18.10 C
396
+ ATOM 394 O6 DG B 16 14.082 17.378 1.280 1.00 31.13 O
397
+ ATOM 395 N7 DG B 16 17.080 16.744 1.281 1.00 24.14 N
398
+ ATOM 396 C8 DG B 16 18.363 17.062 1.039 1.00 17.96 C
399
+ ATOM 397 N9 DG B 16 18.513 18.299 0.468 1.00 17.75 N
400
+ ATOM 398 OP1 DG B 16 22.696 14.087 -0.524 1.00 60.41 O
401
+ ATOM 399 OP2 DG B 16 20.488 13.954 0.650 1.00 51.09 O1-
402
+ ATOM 400 H01 DG B 16 22.063 16.573 -2.253 1.00 33.20 H
403
+ ATOM 401 H02 DG B 16 22.237 18.884 -1.789 1.00 24.95 H
404
+ ATOM 402 H03 DG B 16 22.937 18.497 0.819 1.00 41.12 H
405
+ ATOM 403 H04 DG B 16 20.738 19.546 1.938 1.00 28.93 H
406
+ ATOM 404 H05 DG B 16 20.755 17.857 1.609 1.00 28.93 H
407
+ ATOM 405 H06 DG B 16 19.544 20.029 -0.176 1.00 37.44 H
408
+ ATOM 406 H07 DG B 16 13.739 19.620 0.406 1.00 17.72 H
409
+ ATOM 407 H08 DG B 16 15.773 22.208 -0.699 1.00 33.42 H
410
+ ATOM 408 H09 DG B 16 14.144 21.688 -0.328 1.00 33.42 H
411
+ ATOM 409 H10 DG B 16 19.199 16.403 1.273 1.00 17.96 H
412
+ ATOM 410 H11 DG B 16 23.229 16.729 -0.966 1.00 33.20 H
413
+ ATOM 411 P DA B 17 22.904 21.238 1.339 1.00 46.87 P
414
+ ATOM 412 C5' DA B 17 21.216 22.833 0.200 1.00 30.37 C
415
+ ATOM 413 O5' DA B 17 21.577 22.107 1.390 1.00 39.51 O
416
+ ATOM 414 C4' DA B 17 20.101 23.788 0.484 1.00 35.43 C
417
+ ATOM 415 O4' DA B 17 18.913 23.054 0.816 1.00 43.05 O
418
+ ATOM 416 C3' DA B 17 20.347 24.743 1.633 1.00 44.50 C
419
+ ATOM 417 O3' DA B 17 19.732 26.010 1.411 1.00 78.59 O
420
+ ATOM 418 C2' DA B 17 19.752 23.945 2.791 1.00 44.42 C
421
+ ATOM 419 C1' DA B 17 18.497 23.393 2.145 1.00 42.55 C
422
+ ATOM 420 N1 DA B 17 14.482 20.557 3.593 1.00 35.01 N
423
+ ATOM 421 C2 DA B 17 14.597 21.801 3.118 1.00 36.47 C
424
+ ATOM 422 N3 DA B 17 15.700 22.472 2.783 1.00 38.96 N
425
+ ATOM 423 C4 DA B 17 16.791 21.706 3.002 1.00 28.24 C
426
+ ATOM 424 C5 DA B 17 16.842 20.424 3.488 1.00 18.80 C
427
+ ATOM 425 C6 DA B 17 15.577 19.817 3.786 1.00 32.58 C
428
+ ATOM 426 N6 DA B 17 15.448 18.537 4.242 1.00 29.54 N
429
+ ATOM 427 N7 DA B 17 18.114 19.984 3.584 1.00 27.60 N
430
+ ATOM 428 C8 DA B 17 18.847 21.020 3.133 1.00 20.07 C
431
+ ATOM 429 N9 DA B 17 18.079 22.095 2.758 1.00 34.56 N
432
+ ATOM 430 OP1 DA B 17 23.994 22.183 1.025 1.00 47.75 O
433
+ ATOM 431 OP2 DA B 17 23.104 20.390 2.538 1.00 46.81 O1-
434
+ ATOM 432 H01 DA B 17 20.898 22.128 -0.568 1.00 30.37 H
435
+ ATOM 433 H02 DA B 17 20.009 24.379 -0.427 1.00 35.43 H
436
+ ATOM 434 H03 DA B 17 21.387 25.023 1.798 1.00 44.50 H
437
+ ATOM 435 H04 DA B 17 19.574 24.528 3.694 1.00 44.42 H
438
+ ATOM 436 H05 DA B 17 20.421 23.148 3.114 1.00 44.42 H
439
+ ATOM 437 H06 DA B 17 17.683 24.112 2.233 1.00 42.55 H
440
+ ATOM 438 H07 DA B 17 13.660 22.342 2.986 1.00 36.47 H
441
+ ATOM 439 H08 DA B 17 16.269 17.968 4.388 1.00 29.54 H
442
+ ATOM 440 H09 DA B 17 14.531 18.159 4.433 1.00 29.54 H
443
+ ATOM 441 H10 DA B 17 19.935 21.007 3.072 1.00 20.07 H
444
+ ATOM 442 H11 DA B 17 22.083 23.397 -0.144 1.00 30.37 H
445
+ ATOM 443 P DA B 18 19.803 27.141 2.526 1.00 46.11 P
446
+ ATOM 444 C5' DA B 18 17.203 27.028 2.452 1.00 40.72 C
447
+ ATOM 445 O5' DA B 18 18.396 26.939 3.241 1.00 40.83 O
448
+ ATOM 446 C4' DA B 18 16.035 26.958 3.388 1.00 66.52 C
449
+ ATOM 447 O4' DA B 18 15.856 25.612 3.850 1.00 44.25 O
450
+ ATOM 448 C3' DA B 18 16.101 27.861 4.615 1.00 63.34 C
451
+ ATOM 449 O3' DA B 18 14.890 28.608 4.757 1.00 55.65 O
452
+ ATOM 450 C2' DA B 18 16.368 26.844 5.724 1.00 34.49 C
453
+ ATOM 451 C1' DA B 18 15.561 25.655 5.243 1.00 29.45 C
454
+ ATOM 452 N1 DA B 18 14.389 20.994 7.036 1.00 20.81 N
455
+ ATOM 453 C2 DA B 18 13.636 22.041 6.708 1.00 26.77 C
456
+ ATOM 454 N3 DA B 18 14.019 23.234 6.265 1.00 26.83 N
457
+ ATOM 455 C4 DA B 18 15.367 23.291 6.174 1.00 27.48 C
458
+ ATOM 456 C5 DA B 18 16.266 22.309 6.480 1.00 21.66 C
459
+ ATOM 457 C6 DA B 18 15.715 21.073 6.933 1.00 17.93 C
460
+ ATOM 458 N6 DA B 18 16.483 19.994 7.243 1.00 20.37 N
461
+ ATOM 459 N7 DA B 18 17.539 22.706 6.276 1.00 20.58 N
462
+ ATOM 460 C8 DA B 18 17.411 23.967 5.830 1.00 16.51 C
463
+ ATOM 461 N9 DA B 18 16.104 24.373 5.755 1.00 20.03 N
464
+ ATOM 462 OP1 DA B 18 19.796 28.478 1.888 1.00 49.20 O
465
+ ATOM 463 OP2 DA B 18 20.953 26.858 3.426 1.00 43.48 O1-
466
+ ATOM 464 H01 DA B 18 17.163 26.201 1.743 1.00 40.72 H
467
+ ATOM 465 H02 DA B 18 15.199 27.317 2.787 1.00 66.52 H
468
+ ATOM 466 H03 DA B 18 16.861 28.642 4.593 1.00 63.34 H
469
+ ATOM 467 H04 DA B 18 16.097 27.192 6.721 1.00 34.49 H
470
+ ATOM 468 H05 DA B 18 17.428 26.603 5.798 1.00 34.49 H
471
+ ATOM 469 H06 DA B 18 14.518 25.759 5.541 1.00 29.45 H
472
+ ATOM 470 H07 DA B 18 12.561 21.901 6.817 1.00 26.77 H
473
+ ATOM 471 H08 DA B 18 17.488 20.049 7.161 1.00 20.37 H
474
+ ATOM 472 H09 DA B 18 16.048 19.137 7.555 1.00 20.37 H
475
+ ATOM 473 H10 DA B 18 18.256 24.599 5.557 1.00 16.51 H
476
+ ATOM 474 H11 DA B 18 17.186 27.960 1.888 1.00 40.72 H
477
+ ATOM 475 P DT B 19 14.604 29.545 6.020 1.00 48.40 P
478
+ ATOM 476 C5' DT B 19 12.398 28.171 6.303 1.00 55.04 C
479
+ ATOM 477 O5' DT B 19 13.633 28.628 6.885 1.00 53.86 O
480
+ ATOM 478 C4' DT B 19 11.809 27.217 7.302 1.00 44.86 C
481
+ ATOM 479 O4' DT B 19 12.767 26.184 7.534 1.00 48.52 O
482
+ ATOM 480 C3' DT B 19 11.515 27.822 8.669 1.00 41.77 C
483
+ ATOM 481 O3' DT B 19 10.103 27.952 8.891 1.00 57.02 O
484
+ ATOM 482 C2' DT B 19 12.267 26.906 9.630 1.00 39.28 C
485
+ ATOM 483 C1' DT B 19 12.426 25.645 8.799 1.00 27.68 C
486
+ ATOM 484 N1 DT B 19 13.609 24.850 9.205 1.00 21.67 N
487
+ ATOM 485 C2 DT B 19 13.442 23.575 9.656 1.00 31.71 C
488
+ ATOM 486 O2 DT B 19 12.311 23.101 9.802 1.00 36.00 O
489
+ ATOM 487 N3 DT B 19 14.551 22.825 9.913 1.00 24.66 N
490
+ ATOM 488 C4 DT B 19 15.815 23.321 9.777 1.00 40.64 C
491
+ ATOM 489 O4 DT B 19 16.755 22.570 10.029 1.00 31.47 O
492
+ ATOM 490 C5 DT B 19 15.972 24.647 9.362 1.00 31.79 C
493
+ ATOM 491 C6 DT B 19 14.844 25.405 9.048 1.00 14.35 C
494
+ ATOM 492 C7 DT B 19 17.345 25.239 9.234 1.00 30.05 C
495
+ ATOM 493 OP1 DT B 19 13.792 30.696 5.582 1.00 50.18 O
496
+ ATOM 494 OP2 DT B 19 15.852 29.836 6.749 1.00 44.42 O1-
497
+ ATOM 495 H01 DT B 19 12.587 27.664 5.357 1.00 55.04 H
498
+ ATOM 496 H02 DT B 19 10.864 26.882 6.874 1.00 44.86 H
499
+ ATOM 497 H03 DT B 19 11.853 28.850 8.797 1.00 41.77 H
500
+ ATOM 498 H04 DT B 19 11.755 26.747 10.579 1.00 39.28 H
501
+ ATOM 499 H05 DT B 19 13.235 27.326 9.904 1.00 39.28 H
502
+ ATOM 500 H06 DT B 19 11.544 25.008 8.867 1.00 27.68 H
503
+ ATOM 501 H07 DT B 19 14.433 21.868 10.215 1.00 24.66 H
504
+ ATOM 502 H08 DT B 19 14.949 26.426 8.682 1.00 14.35 H
505
+ ATOM 503 H09 DT B 19 18.043 24.469 8.905 1.00 30.05 H
506
+ ATOM 504 H10 DT B 19 17.326 26.047 8.503 1.00 30.05 H
507
+ ATOM 505 H11 DT B 19 11.722 28.999 6.090 1.00 55.04 H
508
+ ATOM 506 H12 DT B 19 17.664 25.629 10.200 1.00 30.05 H
509
+ ATOM 507 P DT B 20 9.513 28.533 10.260 1.00 48.24 P
510
+ ATOM 508 C5' DT B 20 8.576 26.148 10.664 1.00 50.41 C
511
+ ATOM 509 O5' DT B 20 9.395 27.223 11.153 1.00 36.57 O
512
+ ATOM 510 C4' DT B 20 8.655 25.060 11.678 1.00 32.08 C
513
+ ATOM 511 O4' DT B 20 10.003 24.615 11.764 1.00 48.38 O
514
+ ATOM 512 C3' DT B 20 8.272 25.471 13.087 1.00 29.99 C
515
+ ATOM 513 O3' DT B 20 7.199 24.657 13.553 1.00 45.14 O
516
+ ATOM 514 C2' DT B 20 9.586 25.307 13.860 1.00 32.42 C
517
+ ATOM 515 C1' DT B 20 10.190 24.148 13.089 1.00 39.56 C
518
+ ATOM 516 N1 DT B 20 11.660 24.070 13.205 1.00 20.36 N
519
+ ATOM 517 C2 DT B 20 12.257 22.880 13.486 1.00 27.55 C
520
+ ATOM 518 O2 DT B 20 11.583 21.866 13.691 1.00 38.33 O
521
+ ATOM 519 N3 DT B 20 13.620 22.829 13.497 1.00 29.60 N
522
+ ATOM 520 C4 DT B 20 14.402 23.914 13.225 1.00 30.11 C
523
+ ATOM 521 O4 DT B 20 15.625 23.764 13.252 1.00 32.92 O
524
+ ATOM 522 C5 DT B 20 13.774 25.126 12.933 1.00 24.11 C
525
+ ATOM 523 C6 DT B 20 12.385 25.187 12.926 1.00 19.78 C
526
+ ATOM 524 C7 DT B 20 14.563 26.358 12.612 1.00 23.96 C
527
+ ATOM 525 OP1 DT B 20 8.145 29.007 9.998 1.00 41.28 O
528
+ ATOM 526 OP2 DT B 20 10.455 29.513 10.841 1.00 53.39 O1-
529
+ ATOM 527 H01 DT B 20 8.950 25.796 9.703 1.00 50.41 H
530
+ ATOM 528 H02 DT B 20 7.948 24.303 11.339 1.00 32.08 H
531
+ ATOM 529 H03 DT B 20 7.890 26.487 13.192 1.00 29.99 H
532
+ ATOM 530 H04 DT B 20 9.475 25.142 14.932 1.00 32.42 H
533
+ ATOM 531 H05 DT B 20 10.206 26.201 13.803 1.00 32.42 H
534
+ ATOM 532 H06 DT B 20 9.764 23.196 13.407 1.00 39.56 H
535
+ ATOM 533 H07 DT B 20 14.069 21.951 13.716 1.00 29.60 H
536
+ ATOM 534 H08 DT B 20 11.879 26.125 12.698 1.00 19.78 H
537
+ ATOM 535 H09 DT B 20 15.524 26.072 12.184 1.00 23.96 H
538
+ ATOM 536 H10 DT B 20 14.012 26.966 11.894 1.00 23.96 H
539
+ ATOM 537 H11 DT B 20 14.729 26.932 13.524 1.00 23.96 H
540
+ ATOM 538 H13 DT B 20 7.546 26.474 10.516 1.00 50.41 H
541
+ ATOM 539 P DC B 21 6.594 24.823 15.016 1.00 54.73 P
542
+ ATOM 540 C5' DC B 21 7.331 22.352 15.433 1.00 60.86 C
543
+ ATOM 541 O5' DC B 21 7.409 23.731 15.839 1.00 50.67 O
544
+ ATOM 542 C4' DC B 21 8.100 21.598 16.461 1.00 40.86 C
545
+ ATOM 543 O4' DC B 21 9.478 21.902 16.263 1.00 36.88 O
546
+ ATOM 544 C3' DC B 21 7.766 22.045 17.879 1.00 53.80 C
547
+ ATOM 545 O3' DC B 21 7.036 21.041 18.611 1.00 79.04 O
548
+ ATOM 546 C2' DC B 21 9.123 22.414 18.469 1.00 48.43 C
549
+ ATOM 547 C1' DC B 21 10.107 21.743 17.523 1.00 36.51 C
550
+ ATOM 548 N1 DC B 21 11.328 22.556 17.331 1.00 24.72 N
551
+ ATOM 549 C2 DC B 21 12.534 21.939 17.329 1.00 30.96 C
552
+ ATOM 550 O2 DC B 21 12.560 20.731 17.579 1.00 34.53 O
553
+ ATOM 551 N3 DC B 21 13.639 22.639 17.035 1.00 31.69 N
554
+ ATOM 552 C4 DC B 21 13.560 23.938 16.739 1.00 21.53 C
555
+ ATOM 553 N4 DC B 21 14.685 24.628 16.404 1.00 23.72 N
556
+ ATOM 554 C5 DC B 21 12.338 24.609 16.736 1.00 30.74 C
557
+ ATOM 555 C6 DC B 21 11.193 23.878 17.035 1.00 27.58 C
558
+ ATOM 556 OP1 DC B 21 5.169 24.424 14.987 1.00 53.98 O
559
+ ATOM 557 OP2 DC B 21 6.870 26.189 15.511 1.00 65.53 O1-
560
+ ATOM 558 H01 DC B 21 7.776 22.217 14.447 1.00 60.86 H
561
+ ATOM 559 H02 DC B 21 7.858 20.540 16.355 1.00 40.86 H
562
+ ATOM 560 H03 DC B 21 7.083 22.893 17.920 1.00 53.80 H
563
+ ATOM 561 H04 DC B 21 9.240 22.094 19.505 1.00 48.43 H
564
+ ATOM 562 H05 DC B 21 9.265 23.495 18.480 1.00 48.43 H
565
+ ATOM 563 H06 DC B 21 10.348 20.743 17.883 1.00 36.51 H
566
+ ATOM 564 H07 DC B 21 14.625 25.609 16.170 1.00 23.72 H
567
+ ATOM 565 H08 DC B 21 15.580 24.159 16.390 1.00 23.72 H
568
+ ATOM 566 H09 DC B 21 12.282 25.673 16.507 1.00 30.74 H
569
+ ATOM 567 H10 DC B 21 10.211 24.352 17.032 1.00 27.58 H
570
+ ATOM 568 H12 DC B 21 6.300 22.006 15.361 1.00 60.86 H
571
+ ATOM 569 P DG B 22 6.509 21.324 20.099 1.00 56.50 P
572
+ ATOM 570 C5' DG B 22 8.216 19.559 21.073 1.00 73.42 C
573
+ ATOM 571 O5' DG B 22 7.767 20.924 20.993 1.00 66.30 O
574
+ ATOM 572 C4' DG B 22 9.422 19.557 21.977 1.00 42.96 C
575
+ ATOM 573 O4' DG B 22 10.493 20.260 21.319 1.00 52.87 O
576
+ ATOM 574 C3' DG B 22 9.267 20.267 23.325 1.00 38.51 C
577
+ ATOM 575 O3' DG B 22 10.088 19.657 24.293 1.00 60.28 O
578
+ ATOM 576 C2' DG B 22 9.751 21.670 22.990 1.00 22.00 C
579
+ ATOM 577 C1' DG B 22 10.988 21.226 22.256 1.00 24.85 C
580
+ ATOM 578 N1 DG B 22 15.268 22.983 20.308 1.00 25.22 N
581
+ ATOM 579 C2 DG B 22 15.023 21.776 20.891 1.00 11.07 C
582
+ ATOM 580 N2 DG B 22 16.066 20.914 21.038 1.00 25.92 N
583
+ ATOM 581 N3 DG B 22 13.815 21.452 21.350 1.00 19.05 N
584
+ ATOM 582 C4 DG B 22 12.902 22.429 21.151 1.00 23.69 C
585
+ ATOM 583 C5 DG B 22 13.072 23.653 20.580 1.00 25.66 C
586
+ ATOM 584 C6 DG B 22 14.370 24.003 20.102 1.00 28.34 C
587
+ ATOM 585 O6 DG B 22 14.747 25.057 19.585 1.00 31.85 O
588
+ ATOM 586 N7 DG B 22 11.921 24.362 20.566 1.00 39.18 N
589
+ ATOM 587 C8 DG B 22 11.037 23.545 21.159 1.00 23.91 C
590
+ ATOM 588 N9 DG B 22 11.599 22.357 21.543 1.00 25.91 N
591
+ ATOM 589 OP1 DG B 22 5.387 20.397 20.396 1.00 50.81 O
592
+ ATOM 590 OP2 DG B 22 6.235 22.774 20.306 1.00 53.84 O1-
593
+ ATOM 591 H01 DG B 22 8.486 19.192 20.083 1.00 73.42 H
594
+ ATOM 592 H02 DG B 22 9.597 18.499 22.173 1.00 42.96 H
595
+ ATOM 593 H03 DG B 22 8.259 20.242 23.740 1.00 38.51 H
596
+ ATOM 594 H04 DG B 22 9.882 22.366 23.818 1.00 22.00 H
597
+ ATOM 595 H05 DG B 22 9.055 22.218 22.355 1.00 22.00 H
598
+ ATOM 596 H06 DG B 22 11.755 20.827 22.920 1.00 24.85 H
599
+ ATOM 597 H07 DG B 22 16.214 23.146 19.993 1.00 25.22 H
600
+ ATOM 598 H08 DG B 22 15.922 20.018 21.481 1.00 25.92 H
601
+ ATOM 599 H09 DG B 22 16.984 21.170 20.704 1.00 25.92 H
602
+ ATOM 600 H10 DG B 22 9.989 23.799 21.317 1.00 23.91 H
603
+ ATOM 601 H11 DG B 22 7.432 18.909 21.461 1.00 73.42 H
604
+ ATOM 602 P DC B 23 9.477 18.627 25.340 1.00 55.93 P
605
+ ATOM 603 C5' DC B 23 11.688 17.170 25.310 1.00 63.13 C
606
+ ATOM 604 O5' DC B 23 10.807 18.067 26.034 1.00 59.70 O
607
+ ATOM 605 C4' DC B 23 13.115 17.573 25.593 1.00 27.86 C
608
+ ATOM 606 O4' DC B 23 13.284 18.804 24.893 1.00 50.51 O
609
+ ATOM 607 C3' DC B 23 13.441 17.879 27.059 1.00 46.45 C
610
+ ATOM 608 O3' DC B 23 14.341 16.938 27.677 1.00 57.21 O
611
+ ATOM 609 C2' DC B 23 13.928 19.322 27.025 1.00 68.01 C
612
+ ATOM 610 C1' DC B 23 14.312 19.508 25.568 1.00 32.05 C
613
+ ATOM 611 N1 DC B 23 14.144 20.932 25.170 1.00 23.28 N
614
+ ATOM 612 C2 DC B 23 15.199 21.595 24.630 1.00 20.62 C
615
+ ATOM 613 O2 DC B 23 16.257 20.984 24.504 1.00 29.62 O
616
+ ATOM 614 N3 DC B 23 15.067 22.877 24.257 1.00 39.00 N
617
+ ATOM 615 C4 DC B 23 13.898 23.510 24.404 1.00 30.44 C
618
+ ATOM 616 N4 DC B 23 13.771 24.813 24.018 1.00 34.66 N
619
+ ATOM 617 C5 DC B 23 12.795 22.866 24.967 1.00 27.74 C
620
+ ATOM 618 C6 DC B 23 12.935 21.540 25.359 1.00 24.58 C
621
+ ATOM 619 OP1 DC B 23 8.767 17.534 24.627 1.00 45.14 O
622
+ ATOM 620 OP2 DC B 23 8.670 19.409 26.312 1.00 41.61 O1-
623
+ ATOM 621 H01 DC B 23 11.490 17.242 24.241 1.00 63.13 H
624
+ ATOM 622 H02 DC B 23 13.757 16.741 25.302 1.00 27.86 H
625
+ ATOM 623 H03 DC B 23 12.574 17.767 27.711 1.00 46.45 H
626
+ ATOM 624 H04 DC B 23 14.579 16.258 27.043 1.00 57.21 H
627
+ ATOM 625 H05 DC B 23 14.746 19.519 27.717 1.00 68.01 H
628
+ ATOM 626 H06 DC B 23 13.136 20.012 27.315 1.00 68.01 H
629
+ ATOM 627 H07 DC B 23 15.335 19.191 25.366 1.00 32.05 H
630
+ ATOM 628 H08 DC B 23 12.889 25.291 24.136 1.00 34.66 H
631
+ ATOM 629 H09 DC B 23 14.559 25.299 23.614 1.00 34.66 H
632
+ ATOM 630 H10 DC B 23 11.848 23.390 25.096 1.00 27.74 H
633
+ ATOM 631 H11 DC B 23 11.519 16.141 25.629 1.00 63.13 H
634
+ ATOM 632 H12 DC B 23 12.101 20.999 25.806 1.00 24.58 H
635
+ TER
636
+ END
examples/Cyclohexane.sdf ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 8078
2
+ -OEChem-10072506073D
3
+
4
+ 18 18 0 0 0 0 0 0 0999 V2000
5
+ -0.0435 -1.4573 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 1.2404 -0.7663 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ -1.2838 -0.6910 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 1.2838 0.6911 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ -1.2404 0.7662 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 0.0435 1.4573 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ -0.0460 -1.5425 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
12
+ -0.0739 -2.4771 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 1.3129 -0.8111 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 2.1083 -1.3026 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
15
+ -2.1821 -1.1746 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
16
+ -1.3588 -0.7314 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 2.1821 1.1746 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 1.3590 0.7315 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
19
+ -1.3129 0.8110 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
20
+ -2.1083 1.3025 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 0.0459 1.5425 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 0.0738 2.4771 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 1 2 1 0 0 0 0
24
+ 1 3 1 0 0 0 0
25
+ 1 7 1 0 0 0 0
26
+ 1 8 1 0 0 0 0
27
+ 2 4 1 0 0 0 0
28
+ 2 9 1 0 0 0 0
29
+ 2 10 1 0 0 0 0
30
+ 3 5 1 0 0 0 0
31
+ 3 11 1 0 0 0 0
32
+ 3 12 1 0 0 0 0
33
+ 4 6 1 0 0 0 0
34
+ 4 13 1 0 0 0 0
35
+ 4 14 1 0 0 0 0
36
+ 5 6 1 0 0 0 0
37
+ 5 15 1 0 0 0 0
38
+ 5 16 1 0 0 0 0
39
+ 6 17 1 0 0 0 0
40
+ 6 18 1 0 0 0 0
41
+ M END
42
+ > <PUBCHEM_COMPOUND_CID>
43
+ 8078
44
+
45
+ > <PUBCHEM_CONFORMER_RMSD>
46
+ 0.4
47
+
48
+ > <PUBCHEM_CONFORMER_DIVERSEORDER>
49
+ 1
50
+
51
+ > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
+ 0
53
+
54
+ > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
55
+ 1.2
56
+
57
+ > <PUBCHEM_PHARMACOPHORE_FEATURES>
58
+ 1
59
+ 6 1 2 3 4 5 6 rings
60
+
61
+ > <PUBCHEM_HEAVY_ATOM_COUNT>
62
+ 6
63
+
64
+ > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
65
+ 0
66
+
67
+ > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
68
+ 0
69
+
70
+ > <PUBCHEM_BOND_DEF_STEREO_COUNT>
71
+ 0
72
+
73
+ > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
74
+ 0
75
+
76
+ > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
77
+ 0
78
+
79
+ > <PUBCHEM_COMPONENT_COUNT>
80
+ 1
81
+
82
+ > <PUBCHEM_CACTVS_TAUTO_COUNT>
83
+ 1
84
+
85
+ > <PUBCHEM_CONFORMER_ID>
86
+ 00001F8E00000001
87
+
88
+ > <PUBCHEM_MMFF94_ENERGY>
89
+ -3.5609
90
+
91
+ > <PUBCHEM_FEATURE_SELFOVERLAP>
92
+ 5.074
93
+
94
+ > <PUBCHEM_SHAPE_FINGERPRINT>
95
+ 16714656 1 18049457116586536972
96
+ 20096714 4 17907303508551530834
97
+ 21040471 1 18338796835377353517
98
+ 29004967 10 17753336657820641491
99
+
100
+ > <PUBCHEM_SHAPE_MULTIPOLES>
101
+ 123.48
102
+ 1.68
103
+ 1.68
104
+ 0.67
105
+ 0
106
+ 0
107
+ 0
108
+ 0
109
+ 0
110
+ 0
111
+ 0
112
+ 0
113
+ 0
114
+ 0
115
+
116
+ > <PUBCHEM_SHAPE_SELFOVERLAP>
117
+ 230.793
118
+
119
+ > <PUBCHEM_SHAPE_VOLUME>
120
+ 75.9
121
+
122
+ > <PUBCHEM_COORDINATE_TYPE>
123
+ 2
124
+ 5
125
+ 10
126
+
127
+ $$$$
examples/Fe2O3.cif ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Fe2O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.09190205
5
+ _cell_length_b 5.09190205
6
+ _cell_length_c 13.77429765
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 120.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Fe2O3
12
+ _chemical_formula_sum 'Fe12 O18'
13
+ _cell_volume 309.28593927
14
+ _cell_formula_units_Z 6
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_type_symbol
21
+ _atom_type_oxidation_number
22
+ Fe3+ 3.0
23
+ O2- -2.0
24
+ loop_
25
+ _atom_site_type_symbol
26
+ _atom_site_label
27
+ _atom_site_symmetry_multiplicity
28
+ _atom_site_fract_x
29
+ _atom_site_fract_y
30
+ _atom_site_fract_z
31
+ _atom_site_occupancy
32
+ Fe3+ Fe0 1 0.33333333 0.66666667 0.52148950 1
33
+ Fe3+ Fe1 1 0.00000000 0.00000000 0.64517717 1
34
+ Fe3+ Fe2 1 0.33333333 0.66666667 0.81184384 1
35
+ Fe3+ Fe3 1 0.66666667 0.33333333 0.68815616 1
36
+ Fe3+ Fe4 1 0.00000000 0.00000000 0.85482283 1
37
+ Fe3+ Fe5 1 0.66666667 0.33333333 0.97851050 1
38
+ Fe3+ Fe6 1 0.00000000 0.00000000 0.14517717 1
39
+ Fe3+ Fe7 1 0.33333333 0.66666667 0.02148950 1
40
+ Fe3+ Fe8 1 0.66666667 0.33333333 0.18815616 1
41
+ Fe3+ Fe9 1 0.33333333 0.66666667 0.31184384 1
42
+ Fe3+ Fe10 1 0.66666667 0.33333333 0.47851050 1
43
+ Fe3+ Fe11 1 0.00000000 0.00000000 0.35482283 1
44
+ O2- O12 1 0.69459910 0.69459910 0.75000000 1
45
+ O2- O13 1 0.30540090 0.00000000 0.75000000 1
46
+ O2- O14 1 0.66666667 0.02793243 0.58333333 1
47
+ O2- O15 1 0.36126576 0.33333333 0.58333333 1
48
+ O2- O16 1 0.97206757 0.63873424 0.58333333 1
49
+ O2- O17 1 0.00000000 0.30540090 0.75000000 1
50
+ O2- O18 1 0.36126576 0.02793243 0.08333333 1
51
+ O2- O19 1 0.97206757 0.33333333 0.08333333 1
52
+ O2- O20 1 0.33333333 0.36126576 0.91666667 1
53
+ O2- O21 1 0.02793243 0.66666667 0.91666667 1
54
+ O2- O22 1 0.63873424 0.97206757 0.91666667 1
55
+ O2- O23 1 0.66666667 0.63873424 0.08333333 1
56
+ O2- O24 1 0.02793243 0.36126576 0.41666667 1
57
+ O2- O25 1 0.63873424 0.66666667 0.41666667 1
58
+ O2- O26 1 0.00000000 0.69459909 0.25000000 1
59
+ O2- O27 1 0.69459909 0.00000000 0.25000000 1
60
+ O2- O28 1 0.30540090 0.30540090 0.25000000 1
61
+ O2- O29 1 0.33333333 0.97206757 0.41666667 1
examples/HEA.cif DELETED
@@ -1,89 +0,0 @@
1
- data_image0
2
- _chemical_formula_structural Cr16Fe16Ni16Sn16
3
- _chemical_formula_sum "Cr16 Fe16 Ni16 Sn16"
4
- _cell_length_a 6.28036836238552
5
- _cell_length_b 9.729504828593834
6
- _cell_length_c 16.851996690897195
7
- _cell_angle_alpha 95.52183275573677
8
- _cell_angle_beta 98.573104985915
9
- _cell_angle_gamma 97.41755573965753
10
-
11
- _space_group_name_H-M_alt "P 1"
12
- _space_group_IT_number 1
13
-
14
- loop_
15
- _space_group_symop_operation_xyz
16
- 'x, y, z'
17
-
18
- loop_
19
- _atom_site_type_symbol
20
- _atom_site_label
21
- _atom_site_symmetry_multiplicity
22
- _atom_site_fract_x
23
- _atom_site_fract_y
24
- _atom_site_fract_z
25
- _atom_site_occupancy
26
- Cr Cr1 1.0 0.0 0.0 0.0 1.0000
27
- Cr Cr2 1.0 0.37500000000000006 0.25 0.3125 1.0000
28
- Cr Cr3 1.0 0.06250000000000003 0.375 0.71875 1.0000
29
- Cr Cr4 1.0 0.25 0.5 0.875 1.0000
30
- Cr Cr5 1.0 0.5625 0.37499999999999994 0.96875 1.0000
31
- Cr Cr6 1.0 0.12499999999999997 0.7499999999999999 0.4375 1.0000
32
- Cr Cr7 1.0 0.6875000000000001 0.12499999999999986 0.9062500000000001 1.0000
33
- Cr Cr8 1.0 0.37500000000000006 0.75 0.31250000000000006 1.0000
34
- Cr Cr9 1.0 0.7500000000000001 0.0 0.625 1.0000
35
- Cr Cr10 1.0 0.3125 0.375 0.09375000000000003 1.0000
36
- Cr Cr11 1.0 0.6875000000000001 0.625 0.40625 1.0000
37
- Cr Cr12 1.0 0.8749999999999999 0.7499999999999998 0.5625 1.0000
38
- Cr Cr13 1.0 0.625 0.24999999999999992 0.1875 1.0000
39
- Cr Cr14 1.0 0.125 0.25 0.4375 1.0000
40
- Cr Cr15 1.0 0.3125 0.375 0.59375 1.0000
41
- Cr Cr16 1.0 0.43750000000000006 0.125 0.53125 1.0000
42
- Fe Fe1 1.0 0.18750000000000003 0.125 0.15625 1.0000
43
- Fe Fe2 1.0 0.5625000000000001 0.375 0.46875000000000006 1.0000
44
- Fe Fe3 1.0 0.7500000000000001 0.5 0.625 1.0000
45
- Fe Fe4 1.0 0.9375000000000001 0.625 0.7812500000000001 1.0000
46
- Fe Fe5 1.0 0.12499999999999997 0.7499999999999998 0.9375000000000001 1.0000
47
- Fe Fe6 1.0 0.6875000000000001 0.12499999999999996 0.40625 1.0000
48
- Fe Fe7 1.0 0.7499999999999999 0.49999999999999994 0.12499999999999997 1.0000
49
- Fe Fe8 1.0 0.3125 0.8749999999999999 0.59375 1.0000
50
- Fe Fe9 1.0 0.8750000000000001 0.25 0.0625 1.0000
51
- Fe Fe10 1.0 0.8125000000000001 0.8750000000000001 0.84375 1.0000
52
- Fe Fe11 1.0 0.18750000000000003 0.625 0.15624999999999997 1.0000
53
- Fe Fe12 1.0 0.1250000000000001 0.25 0.9375000000000001 1.0000
54
- Fe Fe13 1.0 0.5 0.5 0.25 1.0000
55
- Fe Fe14 1.0 0.8125 0.375 0.34375000000000006 1.0000
56
- Fe Fe15 1.0 0.7500000000000001 0.0 0.125 1.0000
57
- Fe Fe16 1.0 0.8750000000000001 0.7499999999999999 0.06250000000000001 1.0000
58
- Ni Ni1 1.0 0.3125000000000001 0.8750000000000001 0.09375 1.0000
59
- Ni Ni2 1.0 0.5 0.0 0.25 1.0000
60
- Ni Ni3 1.0 0.43750000000000006 0.625 0.031249999999999976 1.0000
61
- Ni Ni4 1.0 0.625 0.75 0.18750000000000006 1.0000
62
- Ni Ni5 1.0 0.18750000000000003 0.12499999999999996 0.65625 1.0000
63
- Ni Ni6 1.0 0.25 0.5 0.375 1.0000
64
- Ni Ni7 1.0 0.625 0.7499999999999998 0.6875000000000001 1.0000
65
- Ni Ni8 1.0 0.0 0.5 0.0 1.0000
66
- Ni Ni9 1.0 0.9375000000000001 0.12499999999999996 0.78125 1.0000
67
- Ni Ni10 1.0 0.43750000000000006 0.125 0.03125 1.0000
68
- Ni Ni11 1.0 0.18750000000000003 0.625 0.65625 1.0000
69
- Ni Ni12 1.0 0.49999999999999994 0.49999999999999994 0.75 1.0000
70
- Ni Ni13 1.0 0.6875000000000002 0.6250000000000001 0.9062500000000001 1.0000
71
- Ni Ni14 1.0 0.06249999999999995 0.8749999999999999 0.21875 1.0000
72
- Ni Ni15 1.0 0.625 0.24999999999999992 0.6875000000000001 1.0000
73
- Ni Ni16 1.0 0.8125 0.37499999999999994 0.84375 1.0000
74
- Sn Sn1 1.0 0.8750000000000001 0.25000000000000006 0.5625000000000001 1.0000
75
- Sn Sn2 1.0 0.8125 0.8749999999999999 0.34375 1.0000
76
- Sn Sn3 1.0 0.0 0.0 0.5 1.0000
77
- Sn Sn4 1.0 0.37500000000000006 0.25 0.8125 1.0000
78
- Sn Sn5 1.0 0.9375000000000001 0.625 0.28124999999999994 1.0000
79
- Sn Sn6 1.0 0.5 0.0 0.7500000000000001 1.0000
80
- Sn Sn7 1.0 0.062499999999999986 0.37499999999999994 0.21875 1.0000
81
- Sn Sn8 1.0 0.43749999999999994 0.6249999999999999 0.53125 1.0000
82
- Sn Sn9 1.0 0.5625000000000002 0.8750000000000001 0.46875000000000006 1.0000
83
- Sn Sn10 1.0 0.06250000000000003 0.8750000000000001 0.71875 1.0000
84
- Sn Sn11 1.0 0.25 0.9999999999999999 0.8750000000000001 1.0000
85
- Sn Sn12 1.0 0.0 0.5 0.5 1.0000
86
- Sn Sn13 1.0 0.3750000000000001 0.7499999999999999 0.8125000000000001 1.0000
87
- Sn Sn14 1.0 0.5625 0.8749999999999999 0.96875 1.0000
88
- Sn Sn15 1.0 0.9375000000000001 0.12499999999999999 0.28125000000000006 1.0000
89
- Sn Sn16 1.0 0.25 0.0 0.37500000000000006 1.0000
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
examples/PtO2.cif ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_PtO2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.15683565
5
+ _cell_length_b 4.51006709
6
+ _cell_length_c 4.54716258
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural PtO2
12
+ _chemical_formula_sum 'Pt2 O4'
13
+ _cell_volume 64.74041173
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_type_symbol
21
+ _atom_type_oxidation_number
22
+ Pt4+ 4.0
23
+ O2- -2.0
24
+ loop_
25
+ _atom_site_type_symbol
26
+ _atom_site_label
27
+ _atom_site_symmetry_multiplicity
28
+ _atom_site_fract_x
29
+ _atom_site_fract_y
30
+ _atom_site_fract_z
31
+ _atom_site_occupancy
32
+ Pt4+ Pt0 1 0.00000000 0.00000000 0.00000000 1
33
+ Pt4+ Pt1 1 0.50000000 0.50000000 0.50000000 1
34
+ O2- O2 1 0.00000000 0.35919063 0.26139693 1
35
+ O2- O3 1 0.00000000 0.64080937 0.73860307 1
36
+ O2- O4 1 0.50000000 0.14080937 0.76139693 1
37
+ O2- O5 1 0.50000000 0.85919063 0.23860307 1
examples/catalyst.traj DELETED
Binary file (10.4 kB)
 
examples/dioctyl_sebacate.xyz ADDED
@@ -0,0 +1,82 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 80
2
+ Model[1]: Jmol 16.3.37 2025-08-08 04:46
3
+ C 14.09028 -0.05844 1.22558
4
+ C 12.87715 -0.69566 0.54490
5
+ C 11.61307 0.07577 0.92939
6
+ C 10.39994 -0.56144 0.24871
7
+ C 9.13587 0.20999 0.63310
8
+ C 9.21502 1.63109 0.07166
9
+ C 8.01399 2.44139 0.56345
10
+ C 7.90974 -0.49930 0.05472
11
+ O 6.70353 0.15810 0.52500
12
+ C 5.53213 -0.34556 0.10587
13
+ O 5.51510 -1.30401 -0.62963
14
+ C 4.23799 0.28443 0.55261
15
+ C 3.06152 -0.47554 -0.06320
16
+ C 1.74774 0.16402 0.39040
17
+ C 0.57126 -0.59596 -0.22541
18
+ C -0.74261 0.04371 0.22820
19
+ C -1.91909 -0.71627 -0.38762
20
+ C -3.23286 -0.07670 0.06589
21
+ C -4.40933 -0.83668 -0.54992
22
+ C -5.70337 -0.20669 -0.10318
23
+ O -5.68644 0.75176 0.63232
24
+ O -6.87487 -0.71034 -0.52231
25
+ C -8.08108 -0.05294 -0.05204
26
+ C -9.30711 -0.76223 -0.63041
27
+ C -9.38057 -2.18675 -0.07698
28
+ C -10.52545 -2.93988 -0.75723
29
+ C -10.57205 0.00348 -0.23719
30
+ C -10.57361 1.37166 -0.92200
31
+ C -11.79367 2.17137 -0.46087
32
+ C -11.79523 3.53955 -1.14569
33
+ H 14.18511 0.97830 0.90278
34
+ H 13.95911 -0.09177 2.30717
35
+ H 14.99085 -0.60803 0.95168
36
+ H 13.00831 -0.66232 -0.53669
37
+ H 12.78242 -1.73239 0.86771
38
+ H 11.48191 0.04244 2.01088
39
+ H 11.70780 1.11261 0.60658
40
+ H 10.53111 -0.52811 -0.83288
41
+ H 10.30522 -1.59818 0.57142
42
+ H 9.05232 0.25256 1.71908
43
+ H 10.13632 2.10485 0.41057
44
+ H 9.20574 1.59243 -1.01759
45
+ H 7.10108 2.04305 0.12069
46
+ H 7.95036 2.37407 1.64948
47
+ H 8.13478 3.48432 0.27045
48
+ H 7.94567 -0.45736 -1.03384
49
+ H 7.90598 -1.54017 0.37819
50
+ H 4.16930 0.24151 1.63960
51
+ H 4.20899 1.32442 0.22747
52
+ H 3.13031 -0.43263 -1.15019
53
+ H 3.09061 -1.51553 0.26194
54
+ H 1.67895 0.12110 1.47739
55
+ H 1.71864 1.20401 0.06526
56
+ H 0.63996 -0.55304 -1.31240
57
+ H 0.60036 -1.63584 0.09974
58
+ H -0.81130 0.00079 1.31509
59
+ H -0.77161 1.08370 -0.09694
60
+ H -1.85029 -0.67335 -1.47460
61
+ H -1.88998 -1.75625 -0.06257
62
+ H -3.30165 -0.11962 1.15287
63
+ H -3.26196 0.96329 -0.25925
64
+ H -4.34064 -0.79376 -1.63691
65
+ H -4.38023 -1.87656 -0.22478
66
+ H -8.11692 -0.09488 1.03663
67
+ H -8.07732 0.98792 -0.37551
68
+ H -9.22721 -0.79828 -1.71691
69
+ H -8.43992 -2.70159 -0.27288
70
+ H -9.55771 -2.15029 0.99794
71
+ H -10.61433 -3.93553 -0.32263
72
+ H -11.45756 -2.39443 -0.60952
73
+ H -10.32025 -3.02612 -1.82428
74
+ H -11.45049 -0.56075 -0.55068
75
+ H -10.59376 0.13835 0.84420
76
+ H -9.66426 1.91134 -0.65756
77
+ H -10.61480 1.23693 -2.00284
78
+ H -12.70301 1.63169 -0.72532
79
+ H -11.75247 2.30611 0.61997
80
+ H -12.66443 4.10930 -0.81712
81
+ H -10.88588 4.07923 -0.88124
82
+ H -11.83642 3.40482 -2.22653
examples/ethylene_carbonate.xyz DELETED
@@ -1,12 +0,0 @@
1
- 10
2
- ethylene carbonate
3
- O -0.12334 -1.10922 0.16737
4
- C 0.64058 0.00703 0.00189
5
- C -1.46757 -0.74526 -0.08091
6
- C -1.47502 0.74033 0.08533
7
- O -0.13418 1.11813 -0.16228
8
- O 1.86114 0.01331 0.00048
9
- H -2.13521 -1.24337 0.62850
10
- H -1.74077 -1.05266 -1.09551
11
- H -1.75177 1.04514 1.09984
12
- H -2.14685 1.23129 -0.62434
 
 
 
 
 
 
 
 
 
 
 
 
 
examples/metal_cplx.pdb DELETED
@@ -1,243 +0,0 @@
1
- TITLE 7043848_molecule_0_1_6
2
- REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006
3
- REMARK 888
4
- REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
5
- HETATM 1 Fe1 UNK 0 4.781 17.798 5.309 1.00 1.98 Fe3+
6
- ANISOU 1 Fe1 UNK 0 246 268 262 0 132 0
7
- HETATM 2 N2 UNK 0 4.953 17.762 3.418 1.00 2.65 N1-
8
- ANISOU 2 N2 UNK 0 390 350 260 10 130 40
9
- HETATM 3 N1 UNK 0 3.512 16.312 4.982 1.00 2.46 N
10
- ANISOU 3 N1 UNK 0 250 260 440 0 170 40
11
- HETATM 4 N4 UNK 0 6.171 19.186 5.425 1.00 3.51 N
12
- ANISOU 4 N4 UNK 0 470 450 510 -30 310 -90
13
- HETATM 5 C7 UNK 0 5.365 18.820 2.668 1.00 2.42 C
14
- ANISOU 5 C7 UNK 0 270 390 260 20 120 -10
15
- HETATM 6 C12 UNK 0 6.032 19.891 3.329 1.00 3.08 C
16
- ANISOU 6 C12 UNK 0 320 510 390 90 210 0
17
- HETATM 7 N3 UNK 0 6.513 19.986 4.632 1.00 4.46 N
18
- ANISOU 7 N3 UNK 0 520 720 400 260 150 60
19
- HETATM 8 C13 UNK 0 6.910 19.549 6.760 1.00 3.30 C
20
- ANISOU 8 C13 UNK 0 420 630 300 210 250 100
21
- HETATM 9 C1 UNK 0 2.707 15.711 5.860 1.00 3.34 C
22
- ANISOU 9 C1 UNK 0 460 200 760 70 410 50
23
- HETATM 10 C14 UNK 0 7.673 18.569 7.310 1.00 2.79 C
24
- ANISOU 10 C14 UNK 0 280 500 340 -100 190 -100
25
- HETATM 11 O1 UNK 0 4.772 16.216 1.692 1.00 6.63 O
26
- ANISOU 11 O1 UNK 0 1480 550 280 -220 190 -90
27
- HETATM 12 C5 UNK 0 3.640 15.794 3.749 1.00 3.19 C
28
- ANISOU 12 C5 UNK 0 370 360 330 0 10 0
29
- HETATM 13 C15 UNK 0 8.274 18.767 8.525 1.00 2.91 C
30
- ANISOU 13 C15 UNK 0 240 550 300 50 110 110
31
- HETATM 14 C8 UNK 0 5.128 18.979 1.304 1.00 3.02 C
32
- ANISOU 14 C8 UNK 0 340 490 300 30 120 50
33
- HETATM 15 C16 UNK 0 8.083 19.993 9.175 1.00 4.18 C
34
- ANISOU 15 C16 UNK 0 340 970 280 -230 120 -250
35
- HETATM 16 C9 UNK 0 5.471 20.152 0.664 1.00 3.81 C
36
- ANISOU 16 C9 UNK 0 540 610 340 40 220 50
37
- HETATM 17 C11 UNK 0 6.403 21.059 2.630 1.00 3.99 C
38
- ANISOU 17 C11 UNK 0 460 520 620 -80 310 -30
39
- HETATM 18 C6 UNK 0 4.513 16.587 2.809 1.00 3.83 C
40
- ANISOU 18 C6 UNK 0 580 370 370 -40 80 -30
41
- HETATM 19 C10 UNK 0 6.098 21.183 1.318 1.00 4.23 C
42
- ANISOU 19 C10 UNK 0 690 550 590 30 480 100
43
- HETATM 20 C17 UNK 0 7.314 20.974 8.581 1.00 4.90 C
44
- ANISOU 20 C17 UNK 0 700 440 1020 -100 660 -210
45
- HETATM 21 C2 UNK 0 1.947 14.568 5.459 1.00 4.66 C
46
- ANISOU 21 C2 UNK 0 520 340 1120 60 540 140
47
- HETATM 22 C18 UNK 0 6.742 20.747 7.360 1.00 4.05 C
48
- ANISOU 22 C18 UNK 0 510 600 470 130 250 170
49
- HETATM 23 C4 UNK 0 2.978 14.690 3.315 1.00 4.66 C
50
- ANISOU 23 C4 UNK 0 580 340 630 -50 60 -50
51
- HETATM 24 C3 UNK 0 2.096 14.097 4.189 1.00 4.97 C
52
- ANISOU 24 C3 UNK 0 350 330 1070 -80 180 -60
53
- HETATM 25 N2 UNK 0 4.609 17.762 7.200 1.00 2.65 N1-
54
- ANISOU 25 N2 UNK 0 390 350 260 10 130 40
55
- HETATM 26 N1 UNK 0 6.050 16.312 5.636 1.00 2.46 N
56
- ANISOU 26 N1 UNK 0 250 260 440 0 170 40
57
- HETATM 27 N4 UNK 0 3.391 19.186 5.194 1.00 3.51 N
58
- ANISOU 27 N4 UNK 0 470 450 510 -30 310 -90
59
- HETATM 28 C7 UNK 0 4.197 18.820 7.950 1.00 2.42 C
60
- ANISOU 28 C7 UNK 0 270 390 260 20 120 -10
61
- HETATM 29 C12 UNK 0 3.530 19.891 7.290 1.00 3.08 C
62
- ANISOU 29 C12 UNK 0 320 510 390 90 210 0
63
- HETATM 30 N3 UNK 0 3.049 19.986 5.987 1.00 4.46 N
64
- ANISOU 30 N3 UNK 0 520 720 400 260 150 60
65
- HETATM 31 C13 UNK 0 2.652 19.549 3.859 1.00 3.30 C
66
- ANISOU 31 C13 UNK 0 420 630 300 210 250 100
67
- HETATM 32 C1 UNK 0 6.855 15.711 4.758 1.00 3.34 C
68
- ANISOU 32 C1 UNK 0 460 200 760 70 410 50
69
- HETATM 33 C14 UNK 0 1.889 18.569 3.309 1.00 2.79 C
70
- ANISOU 33 C14 UNK 0 280 500 340 -100 190 -100
71
- HETATM 34 O1 UNK 0 4.790 16.216 8.927 1.00 6.63 O
72
- ANISOU 34 O1 UNK 0 1480 550 280 -220 190 -90
73
- HETATM 35 C5 UNK 0 5.922 15.794 6.869 1.00 3.19 C
74
- ANISOU 35 C5 UNK 0 370 360 330 0 10 0
75
- HETATM 36 C15 UNK 0 1.288 18.767 2.094 1.00 2.91 C
76
- ANISOU 36 C15 UNK 0 240 550 300 50 110 110
77
- HETATM 37 C8 UNK 0 4.434 18.979 9.315 1.00 3.02 C
78
- ANISOU 37 C8 UNK 0 340 490 300 30 120 50
79
- HETATM 38 C16 UNK 0 1.479 19.993 1.443 1.00 4.18 C
80
- ANISOU 38 C16 UNK 0 340 970 280 -230 120 -250
81
- HETATM 39 C9 UNK 0 4.091 20.152 9.955 1.00 3.81 C
82
- ANISOU 39 C9 UNK 0 540 610 340 40 220 50
83
- HETATM 40 C11 UNK 0 3.159 21.059 7.988 1.00 3.99 C
84
- ANISOU 40 C11 UNK 0 460 520 620 -80 310 -30
85
- HETATM 41 C6 UNK 0 5.049 16.587 7.810 1.00 3.83 C
86
- ANISOU 41 C6 UNK 0 580 370 370 -40 80 -30
87
- HETATM 42 C10 UNK 0 3.464 21.183 9.301 1.00 4.23 C
88
- ANISOU 42 C10 UNK 0 690 550 590 30 480 100
89
- HETATM 43 C17 UNK 0 2.248 20.974 2.038 1.00 4.90 C
90
- ANISOU 43 C17 UNK 0 700 440 1020 -100 660 -210
91
- HETATM 44 C2 UNK 0 7.615 14.568 5.160 1.00 4.66 C
92
- ANISOU 44 C2 UNK 0 520 340 1120 60 540 140
93
- HETATM 45 C18 UNK 0 2.820 20.747 3.259 1.00 4.05 C
94
- ANISOU 45 C18 UNK 0 510 600 470 130 250 170
95
- HETATM 46 C4 UNK 0 6.584 14.690 7.303 1.00 4.66 C
96
- ANISOU 46 C4 UNK 0 580 340 630 -50 60 -50
97
- HETATM 47 C3 UNK 0 7.466 14.097 6.430 1.00 4.97 C
98
- ANISOU 47 C3 UNK 0 350 330 1070 -80 180 -60
99
- HETATM 48 H1 UNK 0 2.640 16.034 6.729 1.00 4.03 H
100
- HETATM 49 H14 UNK 0 7.789 17.763 6.859 1.00 3.32 H
101
- HETATM 50 H15 UNK 0 8.795 18.100 8.910 1.00 3.47 H
102
- HETATM 51 H8 UNK 0 4.734 18.289 0.821 1.00 3.63 H
103
- HETATM 52 H16 UNK 0 8.474 20.147 10.006 1.00 5.05 H
104
- HETATM 53 H9 UNK 0 5.272 20.247 -0.240 1.00 4.58 H
105
- HETATM 54 H11 UNK 0 6.856 21.741 3.071 1.00 4.82 H
106
- HETATM 55 H10 UNK 0 6.313 21.965 0.861 1.00 5.05 H
107
- HETATM 56 H17 UNK 0 7.184 21.788 9.011 1.00 5.84 H
108
- HETATM 57 H2 UNK 0 1.361 14.154 6.052 1.00 5.61 H
109
- HETATM 58 H18 UNK 0 6.242 21.411 6.945 1.00 4.90 H
110
- HETATM 59 H4 UNK 0 3.116 14.347 2.461 1.00 5.61 H
111
- HETATM 60 H3 UNK 0 1.595 13.366 3.909 1.00 5.92 H
112
- HETATM 61 H1 UNK 0 6.922 16.034 3.889 1.00 4.03 H
113
- HETATM 62 H14 UNK 0 1.773 17.763 3.759 1.00 3.32 H
114
- HETATM 63 H15 UNK 0 0.767 18.100 1.708 1.00 3.47 H
115
- HETATM 64 H8 UNK 0 4.828 18.289 9.798 1.00 3.63 H
116
- HETATM 65 H16 UNK 0 1.088 20.147 0.613 1.00 5.05 H
117
- HETATM 66 H9 UNK 0 4.290 20.247 10.859 1.00 4.58 H
118
- HETATM 67 H11 UNK 0 2.706 21.741 7.548 1.00 4.82 H
119
- HETATM 68 H10 UNK 0 3.249 21.965 9.758 1.00 5.05 H
120
- HETATM 69 H17 UNK 0 2.378 21.788 1.608 1.00 5.84 H
121
- HETATM 70 H2 UNK 0 8.201 14.154 4.567 1.00 5.61 H
122
- HETATM 71 H18 UNK 0 3.320 21.411 3.673 1.00 4.90 H
123
- HETATM 72 H4 UNK 0 6.446 14.347 8.157 1.00 5.61 H
124
- HETATM 73 H3 UNK 0 7.967 13.366 6.709 1.00 5.92 H
125
- CONECT 1 2 25 4 27
126
- CONECT 1 26 3
127
- CONECT 2 1 5 18
128
- CONECT 3 1 9 12
129
- CONECT 3 12
130
- CONECT 4 1 7 8
131
- CONECT 4 7
132
- CONECT 5 2 14 6
133
- CONECT 5 14
134
- CONECT 6 5 7 17
135
- CONECT 6 17
136
- CONECT 7 4 6
137
- CONECT 7 4
138
- CONECT 8 4 22 10
139
- CONECT 8 22
140
- CONECT 9 3 48 21
141
- CONECT 9 21
142
- CONECT 48 9
143
- CONECT 10 8 49 13
144
- CONECT 10 13
145
- CONECT 49 10
146
- CONECT 11 18
147
- CONECT 11 18
148
- CONECT 12 3 23 18
149
- CONECT 12 3
150
- CONECT 13 10 50 15
151
- CONECT 13 10
152
- CONECT 50 13
153
- CONECT 14 5 51 16
154
- CONECT 14 5
155
- CONECT 51 14
156
- CONECT 15 13 52 20
157
- CONECT 15 20
158
- CONECT 52 15
159
- CONECT 16 14 53 19
160
- CONECT 16 19
161
- CONECT 53 16
162
- CONECT 17 6 54 19
163
- CONECT 17 6
164
- CONECT 54 17
165
- CONECT 18 2 11 12
166
- CONECT 18 11
167
- CONECT 19 16 17 55
168
- CONECT 19 16
169
- CONECT 55 19
170
- CONECT 20 15 56 22
171
- CONECT 20 15
172
- CONECT 56 20
173
- CONECT 21 9 57 24
174
- CONECT 21 9
175
- CONECT 57 21
176
- CONECT 22 8 20 58
177
- CONECT 22 8
178
- CONECT 58 22
179
- CONECT 23 12 59 24
180
- CONECT 23 24
181
- CONECT 59 23
182
- CONECT 24 21 23 60
183
- CONECT 24 23
184
- CONECT 60 24
185
- CONECT 25 1 28 41
186
- CONECT 26 1 32 35
187
- CONECT 26 35
188
- CONECT 27 1 30 31
189
- CONECT 27 30
190
- CONECT 28 25 37 29
191
- CONECT 28 37
192
- CONECT 29 28 30 40
193
- CONECT 29 40
194
- CONECT 30 27 29
195
- CONECT 30 27
196
- CONECT 31 27 45 33
197
- CONECT 31 45
198
- CONECT 32 26 61 44
199
- CONECT 32 44
200
- CONECT 61 32
201
- CONECT 33 31 62 36
202
- CONECT 33 36
203
- CONECT 62 33
204
- CONECT 34 41
205
- CONECT 34 41
206
- CONECT 35 26 46 41
207
- CONECT 35 26
208
- CONECT 36 33 63 38
209
- CONECT 36 33
210
- CONECT 63 36
211
- CONECT 37 28 64 39
212
- CONECT 37 28
213
- CONECT 64 37
214
- CONECT 38 36 65 43
215
- CONECT 38 43
216
- CONECT 65 38
217
- CONECT 39 37 66 42
218
- CONECT 39 42
219
- CONECT 66 39
220
- CONECT 40 29 67 42
221
- CONECT 40 29
222
- CONECT 67 40
223
- CONECT 41 25 34 35
224
- CONECT 41 34
225
- CONECT 42 39 40 68
226
- CONECT 42 39
227
- CONECT 68 42
228
- CONECT 43 38 69 45
229
- CONECT 43 38
230
- CONECT 69 43
231
- CONECT 44 32 70 47
232
- CONECT 44 32
233
- CONECT 70 44
234
- CONECT 45 31 43 71
235
- CONECT 45 31
236
- CONECT 71 45
237
- CONECT 46 35 72 47
238
- CONECT 46 47
239
- CONECT 72 46
240
- CONECT 47 44 46 73
241
- CONECT 47 46
242
- CONECT 73 47
243
- END
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
examples/protein.pdb DELETED
@@ -1,755 +0,0 @@
1
- CRYST1 27.285 19.353 21.501 90.00 90.00 90.00 P 1
2
- MODEL 1
3
- ATOM 1 N ILE 1 4.769 7.706 15.234 1.00 1.36 N
4
- ATOM 2 CA ILE 1 5.318 7.181 13.957 1.00 0.28 C
5
- ATOM 3 C ILE 1 6.145 8.241 13.237 1.00 0.30 C
6
- ATOM 4 O ILE 1 5.612 9.248 12.771 1.00 0.55 O
7
- ATOM 5 CB ILE 1 4.190 6.704 13.019 1.00 1.48 C
8
- ATOM 6 CG1 ILE 1 3.351 5.624 13.706 1.00 1.64 C
9
- ATOM 7 CG2 ILE 1 4.770 6.184 11.711 1.00 2.51 C
10
- ATOM 8 CD1 ILE 1 2.117 5.224 12.922 1.00 2.53 C
11
- ATOM 9 H1 ILE 1 4.128 8.502 15.046 1.00 1.90 H
12
- ATOM 10 H2 ILE 1 5.541 8.033 15.848 1.00 1.95 H
13
- ATOM 11 H3 ILE 1 4.242 6.959 15.730 1.00 1.91 H
14
- ATOM 12 HA ILE 1 5.954 6.336 14.182 1.00 1.02 H
15
- ATOM 13 HB ILE 1 3.559 7.550 12.792 1.00 2.12 H
16
- ATOM 14 HG12 ILE 1 3.955 4.739 13.841 1.00 1.76 H
17
- ATOM 15 HG13 ILE 1 3.030 5.986 14.671 1.00 1.90 H
18
- ATOM 16 HG21 ILE 1 3.968 5.865 11.062 1.00 3.01 H
19
- ATOM 17 HG22 ILE 1 5.423 5.348 11.913 1.00 2.95 H
20
- ATOM 18 HG23 ILE 1 5.332 6.970 11.228 1.00 2.97 H
21
- ATOM 19 HD11 ILE 1 2.412 4.823 11.966 1.00 2.80 H
22
- ATOM 20 HD12 ILE 1 1.491 6.092 12.771 1.00 3.03 H
23
- ATOM 21 HD13 ILE 1 1.567 4.476 13.474 1.00 3.02 H
24
- ATOM 22 N LYS 2 7.451 8.007 13.152 1.00 0.08 N
25
- ATOM 23 CA LYS 2 8.350 8.942 12.484 1.00 0.07 C
26
- ATOM 24 C LYS 2 8.153 8.903 10.970 1.00 0.08 C
27
- ATOM 25 O LYS 2 8.090 7.830 10.369 1.00 0.09 O
28
- ATOM 26 CB LYS 2 9.812 8.619 12.813 1.00 0.08 C
29
- ATOM 27 CG LYS 2 10.200 8.880 14.260 1.00 0.11 C
30
- ATOM 28 CD LYS 2 11.632 8.440 14.552 1.00 0.12 C
31
- ATOM 29 CE LYS 2 11.713 6.946 14.820 1.00 0.62 C
32
- ATOM 30 NZ LYS 2 11.445 6.137 13.600 1.00 1.15 N
33
- ATOM 31 H LYS 2 7.818 7.190 13.548 1.00 0.19 H
34
- ATOM 32 HA LYS 2 8.121 9.935 12.839 1.00 0.09 H
35
- ATOM 33 HB2 LYS 2 9.996 7.577 12.597 1.00 0.10 H
36
- ATOM 34 HB3 LYS 2 10.448 9.221 12.180 1.00 0.10 H
37
- ATOM 35 HG2 LYS 2 10.113 9.939 14.459 1.00 0.13 H
38
- ATOM 36 HG3 LYS 2 9.528 8.334 14.905 1.00 0.12 H
39
- ATOM 37 HD2 LYS 2 12.262 8.678 13.700 1.00 0.56 H
40
- ATOM 38 HD3 LYS 2 11.990 8.972 15.421 1.00 0.49 H
41
- ATOM 39 HE2 LYS 2 12.703 6.714 15.183 1.00 1.15 H
42
- ATOM 40 HE3 LYS 2 10.987 6.690 15.578 1.00 1.06 H
43
- ATOM 41 HZ1 LYS 2 12.140 6.362 12.860 1.00 1.67 H
44
- ATOM 42 HZ2 LYS 2 10.492 6.339 13.240 1.00 1.71 H
45
- ATOM 43 HZ3 LYS 2 11.510 5.123 13.823 1.00 1.58 H
46
- ATOM 44 N LYS 3 8.050 10.080 10.364 1.00 0.08 N
47
- ATOM 45 CA LYS 3 7.886 10.189 8.922 1.00 0.09 C
48
- ATOM 46 C LYS 3 9.237 10.505 8.308 1.00 0.06 C
49
- ATOM 47 O LYS 3 9.838 9.674 7.627 1.00 0.07 O
50
- ATOM 48 CB LYS 3 6.873 11.280 8.573 1.00 0.12 C
51
- ATOM 49 CG LYS 3 5.495 11.049 9.176 1.00 0.17 C
52
- ATOM 50 CD LYS 3 4.537 12.181 8.840 1.00 0.70 C
53
- ATOM 51 CE LYS 3 4.204 12.213 7.356 1.00 1.36 C
54
- ATOM 52 NZ LYS 3 3.564 10.947 6.902 1.00 2.00 N
55
- ATOM 53 H LYS 3 8.100 10.899 10.897 1.00 0.09 H
56
- ATOM 54 HA LYS 3 7.537 9.237 8.547 1.00 0.11 H
57
- ATOM 55 HB2 LYS 3 7.244 12.228 8.933 1.00 0.12 H
58
- ATOM 56 HB3 LYS 3 6.768 11.329 7.499 1.00 0.13 H
59
- ATOM 57 HG2 LYS 3 5.093 10.124 8.787 1.00 0.62 H
60
- ATOM 58 HG3 LYS 3 5.592 10.978 10.250 1.00 0.55 H
61
- ATOM 59 HD2 LYS 3 3.623 12.043 9.398 1.00 1.30 H
62
- ATOM 60 HD3 LYS 3 4.993 13.120 9.118 1.00 1.35 H
63
- ATOM 61 HE2 LYS 3 3.530 13.035 7.168 1.00 1.96 H
64
- ATOM 62 HE3 LYS 3 5.118 12.363 6.799 1.00 1.95 H
65
- ATOM 63 HZ1 LYS 3 2.678 10.785 7.424 1.00 2.29 H
66
- ATOM 64 HZ2 LYS 3 4.203 10.144 7.070 1.00 2.50 H
67
- ATOM 65 HZ3 LYS 3 3.350 11.000 5.886 1.00 2.53 H
68
- ATOM 66 N ILE 4 9.708 11.720 8.555 1.00 0.05 N
69
- ATOM 67 CA ILE 4 11.010 12.144 8.083 1.00 0.05 C
70
- ATOM 68 C ILE 4 12.047 11.833 9.147 1.00 0.05 C
71
- ATOM 69 O ILE 4 13.197 11.517 8.848 1.00 0.09 O
72
- ATOM 70 CB ILE 4 11.030 13.652 7.757 1.00 0.09 C
73
- ATOM 71 CG1 ILE 4 10.008 13.981 6.663 1.00 0.13 C
74
- ATOM 72 CG2 ILE 4 12.427 14.093 7.340 1.00 0.11 C
75
- ATOM 73 CD1 ILE 4 10.257 13.267 5.350 1.00 0.56 C
76
- ATOM 74 H ILE 4 9.163 12.351 9.072 1.00 0.07 H
77
- ATOM 75 HA ILE 4 11.245 11.586 7.191 1.00 0.05 H
78
- ATOM 76 HB ILE 4 10.765 14.185 8.656 1.00 0.11 H
79
- ATOM 77 HG12 ILE 4 9.023 13.704 7.007 1.00 0.46 H
80
- ATOM 78 HG13 ILE 4 10.029 15.045 6.472 1.00 0.43 H
81
- ATOM 79 HG21 ILE 4 12.728 13.551 6.456 1.00 0.97 H
82
- ATOM 80 HG22 ILE 4 13.123 13.890 8.141 1.00 1.02 H
83
- ATOM 81 HG23 ILE 4 12.422 15.152 7.128 1.00 1.01 H
84
- ATOM 82 HD11 ILE 4 11.232 13.537 4.974 1.00 1.20 H
85
- ATOM 83 HD12 ILE 4 9.502 13.555 4.635 1.00 1.04 H
86
- ATOM 84 HD13 ILE 4 10.215 12.200 5.508 1.00 1.09 H
87
- ATOM 85 N LEU 5 11.613 11.920 10.403 1.00 0.05 N
88
- ATOM 86 CA LEU 5 12.471 11.633 11.540 1.00 0.07 C
89
- ATOM 87 C LEU 5 12.819 10.151 11.573 1.00 0.06 C
90
- ATOM 88 O LEU 5 13.675 9.721 12.340 1.00 0.08 O
91
- ATOM 89 CB LEU 5 11.776 12.042 12.842 1.00 0.09 C
92
- ATOM 90 CG LEU 5 11.696 13.548 13.103 1.00 0.26 C
93
- ATOM 91 CD1 LEU 5 10.978 14.260 11.970 1.00 1.43 C
94
- ATOM 92 CD2 LEU 5 10.989 13.814 14.421 1.00 1.25 C
95
- ATOM 93 H LEU 5 10.684 12.189 10.567 1.00 0.06 H
96
- ATOM 94 HA LEU 5 13.378 12.205 11.427 1.00 0.08 H
97
- ATOM 95 HB2 LEU 5 10.771 11.647 12.826 1.00 0.16 H
98
- ATOM 96 HB3 LEU 5 12.307 11.588 13.661 1.00 0.14 H
99
- ATOM 97 HG LEU 5 12.696 13.951 13.173 1.00 1.14 H
100
- ATOM 98 HD11 LEU 5 11.554 14.161 11.063 1.00 2.10 H
101
- ATOM 99 HD12 LEU 5 10.864 15.304 12.213 1.00 1.95 H
102
- ATOM 100 HD13 LEU 5 10.004 13.815 11.827 1.00 1.99 H
103
- ATOM 101 HD21 LEU 5 10.000 13.383 14.388 1.00 1.86 H
104
- ATOM 102 HD22 LEU 5 10.914 14.878 14.581 1.00 1.80 H
105
- ATOM 103 HD23 LEU 5 11.550 13.366 15.227 1.00 1.89 H
106
- ATOM 104 N SER 6 12.132 9.374 10.736 1.00 0.05 N
107
- ATOM 105 CA SER 6 12.359 7.934 10.651 1.00 0.06 C
108
- ATOM 106 C SER 6 13.630 7.656 9.866 1.00 0.07 C
109
- ATOM 107 O SER 6 14.596 7.112 10.402 1.00 0.09 O
110
- ATOM 108 CB SER 6 11.170 7.241 9.985 1.00 0.07 C
111
- ATOM 109 OG SER 6 11.405 5.850 9.840 1.00 0.10 O
112
- ATOM 110 H SER 6 11.463 9.785 10.152 1.00 0.04 H
113
- ATOM 111 HA SER 6 12.476 7.555 11.655 1.00 0.07 H
114
- ATOM 112 HB2 SER 6 10.290 7.381 10.595 1.00 0.10 H
115
- ATOM 113 HB3 SER 6 11.003 7.671 9.008 1.00 0.09 H
116
- ATOM 114 HG SER 6 12.184 5.713 9.297 1.00 0.91 H
117
- ATOM 115 N LYS 7 13.621 8.024 8.587 1.00 0.08 N
118
- ATOM 116 CA LYS 7 14.791 7.845 7.742 1.00 0.10 C
119
- ATOM 117 C LYS 7 15.961 8.580 8.376 1.00 0.10 C
120
- ATOM 118 O LYS 7 17.125 8.244 8.160 1.00 0.12 O
121
- ATOM 119 CB LYS 7 14.527 8.378 6.333 1.00 0.13 C
122
- ATOM 120 CG LYS 7 14.215 9.869 6.295 1.00 0.15 C
123
- ATOM 121 CD LYS 7 13.850 10.335 4.893 1.00 0.21 C
124
- ATOM 122 CE LYS 7 15.026 10.223 3.936 1.00 1.35 C
125
- ATOM 123 NZ LYS 7 14.702 10.781 2.594 1.00 2.09 N
126
- ATOM 124 H LYS 7 12.811 8.426 8.207 1.00 0.08 H
127
- ATOM 125 HA LYS 7 15.016 6.789 7.693 1.00 0.11 H
128
- ATOM 126 HB2 LYS 7 15.401 8.201 5.722 1.00 0.17 H
129
- ATOM 127 HB3 LYS 7 13.688 7.847 5.908 1.00 0.14 H
130
- ATOM 128 HG2 LYS 7 13.385 10.068 6.956 1.00 0.19 H
131
- ATOM 129 HG3 LYS 7 15.085 10.415 6.630 1.00 0.18 H
132
- ATOM 130 HD2 LYS 7 13.039 9.726 4.523 1.00 1.10 H
133
- ATOM 131 HD3 LYS 7 13.534 11.366 4.941 1.00 1.04 H
134
- ATOM 132 HE2 LYS 7 15.864 10.764 4.349 1.00 2.08 H
135
- ATOM 133 HE3 LYS 7 15.290 9.180 3.830 1.00 1.93 H
136
- ATOM 134 HZ1 LYS 7 14.450 11.787 2.676 1.00 2.64 H
137
- ATOM 135 HZ2 LYS 7 13.901 10.267 2.177 1.00 2.54 H
138
- ATOM 136 HZ3 LYS 7 15.524 10.690 1.962 1.00 2.44 H
139
- ATOM 137 N ILE 8 15.617 9.590 9.168 1.00 0.09 N
140
- ATOM 138 CA ILE 8 16.598 10.397 9.879 1.00 0.10 C
141
- ATOM 139 C ILE 8 17.063 9.692 11.155 1.00 0.08 C
142
- ATOM 140 O ILE 8 18.226 9.794 11.540 1.00 0.08 O
143
- ATOM 141 CB ILE 8 16.005 11.774 10.239 1.00 0.11 C
144
- ATOM 142 CG1 ILE 8 15.951 12.676 8.999 1.00 0.13 C
145
- ATOM 143 CG2 ILE 8 16.806 12.434 11.350 1.00 0.11 C
146
- ATOM 144 CD1 ILE 8 17.311 12.986 8.404 1.00 0.16 C
147
- ATOM 145 H ILE 8 14.662 9.806 9.272 1.00 0.09 H
148
- ATOM 146 HA ILE 8 17.447 10.549 9.230 1.00 0.12 H
149
- ATOM 147 HB ILE 8 14.996 11.615 10.601 1.00 0.10 H
150
- ATOM 148 HG12 ILE 8 15.361 12.192 8.236 1.00 0.13 H
151
- ATOM 149 HG13 ILE 8 15.484 13.614 9.265 1.00 0.14 H
152
- ATOM 150 HG21 ILE 8 17.853 12.431 11.087 1.00 1.00 H
153
- ATOM 151 HG22 ILE 8 16.663 11.884 12.269 1.00 1.01 H
154
- ATOM 152 HG23 ILE 8 16.469 13.451 11.483 1.00 1.03 H
155
- ATOM 153 HD11 ILE 8 17.919 13.491 9.140 1.00 1.01 H
156
- ATOM 154 HD12 ILE 8 17.188 13.620 7.539 1.00 0.97 H
157
- ATOM 155 HD13 ILE 8 17.793 12.066 8.110 1.00 1.05 H
158
- ATOM 156 N LYS 9 16.140 8.987 11.805 1.00 0.08 N
159
- ATOM 157 CA LYS 9 16.444 8.262 13.038 1.00 0.07 C
160
- ATOM 158 C LYS 9 17.712 7.426 12.887 1.00 0.04 C
161
- ATOM 159 O LYS 9 18.456 7.228 13.847 1.00 0.07 O
162
- ATOM 160 CB LYS 9 15.275 7.354 13.421 1.00 0.11 C
163
- ATOM 161 CG LYS 9 15.356 6.829 14.845 1.00 0.17 C
164
- ATOM 162 CD LYS 9 14.879 5.387 14.939 1.00 0.31 C
165
- ATOM 163 CE LYS 9 14.924 4.879 16.371 1.00 0.95 C
166
- ATOM 164 NZ LYS 9 14.480 3.462 16.473 1.00 1.63 N
167
- ATOM 165 H LYS 9 15.225 8.961 11.454 1.00 0.08 H
168
- ATOM 166 HA LYS 9 16.595 8.987 13.820 1.00 0.10 H
169
- ATOM 167 HB2 LYS 9 14.355 7.907 13.317 1.00 0.12 H
170
- ATOM 168 HB3 LYS 9 15.253 6.509 12.749 1.00 0.12 H
171
- ATOM 169 HG2 LYS 9 16.379 6.881 15.183 1.00 0.23 H
172
- ATOM 170 HG3 LYS 9 14.732 7.445 15.478 1.00 0.20 H
173
- ATOM 171 HD2 LYS 9 13.865 5.327 14.579 1.00 0.68 H
174
- ATOM 172 HD3 LYS 9 15.520 4.767 14.328 1.00 0.74 H
175
- ATOM 173 HE2 LYS 9 15.938 4.956 16.737 1.00 1.50 H
176
- ATOM 174 HE3 LYS 9 14.277 5.495 16.977 1.00 1.67 H
177
- ATOM 175 HZ1 LYS 9 15.096 2.852 15.898 1.00 1.93 H
178
- ATOM 176 HZ2 LYS 9 13.502 3.368 16.130 1.00 2.14 H
179
- ATOM 177 HZ3 LYS 9 14.520 3.144 17.462 1.00 2.25 H
180
- ATOM 178 N LYS 10 17.947 6.937 11.674 1.00 0.06 N
181
- ATOM 179 CA LYS 10 19.117 6.113 11.393 1.00 0.10 C
182
- ATOM 180 C LYS 10 20.300 6.962 10.940 1.00 0.11 C
183
- ATOM 181 O LYS 10 21.456 6.554 11.070 1.00 0.16 O
184
- ATOM 182 CB LYS 10 18.785 5.066 10.327 1.00 0.15 C
185
- ATOM 183 CG LYS 10 17.736 4.060 10.772 1.00 0.20 C
186
- ATOM 184 CD LYS 10 17.405 3.065 9.670 1.00 0.28 C
187
- ATOM 185 CE LYS 10 16.672 3.732 8.517 1.00 1.21 C
188
- ATOM 186 NZ LYS 10 15.384 4.335 8.953 1.00 2.02 N
189
- ATOM 187 H LYS 10 17.321 7.144 10.948 1.00 0.07 H
190
- ATOM 188 HA LYS 10 19.387 5.605 12.306 1.00 0.10 H
191
- ATOM 189 HB2 LYS 10 18.418 5.571 9.445 1.00 0.15 H
192
- ATOM 190 HB3 LYS 10 19.685 4.527 10.074 1.00 0.20 H
193
- ATOM 191 HG2 LYS 10 18.109 3.521 11.630 1.00 0.23 H
194
- ATOM 192 HG3 LYS 10 16.835 4.593 11.045 1.00 0.19 H
195
- ATOM 193 HD2 LYS 10 18.325 2.637 9.299 1.00 1.06 H
196
- ATOM 194 HD3 LYS 10 16.782 2.284 10.078 1.00 0.95 H
197
- ATOM 195 HE2 LYS 10 17.301 4.508 8.107 1.00 1.88 H
198
- ATOM 196 HE3 LYS 10 16.476 2.990 7.755 1.00 1.79 H
199
- ATOM 197 HZ1 LYS 10 15.551 5.263 9.390 1.00 2.60 H
200
- ATOM 198 HZ2 LYS 10 14.914 3.716 9.646 1.00 2.39 H
201
- ATOM 199 HZ3 LYS 10 14.752 4.458 8.135 1.00 2.43 H
202
- ATOM 200 N LEU 11 20.008 8.143 10.406 1.00 0.08 N
203
- ATOM 201 CA LEU 11 21.050 9.046 9.927 1.00 0.12 C
204
- ATOM 202 C LEU 11 21.619 9.898 11.060 1.00 0.13 C
205
- ATOM 203 O LEU 11 22.776 9.733 11.447 1.00 0.17 O
206
- ATOM 204 CB LEU 11 20.502 9.947 8.817 1.00 0.13 C
207
- ATOM 205 CG LEU 11 20.046 9.216 7.552 1.00 0.13 C
208
- ATOM 206 CD1 LEU 11 19.395 10.190 6.582 1.00 0.16 C
209
- ATOM 207 CD2 LEU 11 21.221 8.509 6.890 1.00 0.18 C
210
- ATOM 208 H LEU 11 19.069 8.414 10.329 1.00 0.08 H
211
- ATOM 209 HA LEU 11 21.846 8.439 9.520 1.00 0.16 H
212
- ATOM 210 HB2 LEU 11 19.662 10.498 9.211 1.00 0.14 H
213
- ATOM 211 HB3 LEU 11 21.274 10.649 8.540 1.00 0.15 H
214
- ATOM 212 HG LEU 11 19.313 8.470 7.820 1.00 0.14 H
215
- ATOM 213 HD11 LEU 11 19.053 9.653 5.709 1.00 1.00 H
216
- ATOM 214 HD12 LEU 11 20.116 10.937 6.283 1.00 1.01 H
217
- ATOM 215 HD13 LEU 11 18.556 10.669 7.062 1.00 1.06 H
218
- ATOM 216 HD21 LEU 11 21.974 9.236 6.625 1.00 0.98 H
219
- ATOM 217 HD22 LEU 11 20.879 8.002 6.000 1.00 0.96 H
220
- ATOM 218 HD23 LEU 11 21.642 7.789 7.577 1.00 1.08 H
221
- ATOM 219 N LEU 12 20.805 10.810 11.590 1.00 0.12 N
222
- ATOM 220 CA LEU 12 21.249 11.684 12.674 1.00 0.16 C
223
- ATOM 221 C LEU 12 20.242 11.722 13.822 1.00 0.18 C
224
- ATOM 222 O LEU 12 20.523 11.228 14.914 1.00 0.26 O
225
- ATOM 223 CB LEU 12 21.502 13.103 12.153 1.00 0.24 C
226
- ATOM 224 CG LEU 12 20.502 13.609 11.110 1.00 0.19 C
227
- ATOM 225 CD1 LEU 12 20.252 15.097 11.289 1.00 0.30 C
228
- ATOM 226 CD2 LEU 12 21.010 13.319 9.706 1.00 0.24 C
229
- ATOM 227 H LEU 12 19.891 10.895 11.245 1.00 0.10 H
230
- ATOM 228 HA LEU 12 22.179 11.285 13.050 1.00 0.23 H
231
- ATOM 229 HB2 LEU 12 21.484 13.779 12.997 1.00 0.40 H
232
- ATOM 230 HB3 LEU 12 22.488 13.132 11.716 1.00 0.36 H
233
- ATOM 231 HG LEU 12 19.562 13.093 11.242 1.00 0.24 H
234
- ATOM 232 HD11 LEU 12 21.179 15.637 11.161 1.00 0.93 H
235
- ATOM 233 HD12 LEU 12 19.863 15.282 12.280 1.00 1.07 H
236
- ATOM 234 HD13 LEU 12 19.536 15.433 10.554 1.00 1.11 H
237
- ATOM 235 HD21 LEU 12 21.899 13.901 9.516 1.00 0.98 H
238
- ATOM 236 HD22 LEU 12 20.248 13.580 8.986 1.00 1.04 H
239
- ATOM 237 HD23 LEU 12 21.242 12.268 9.618 1.00 1.08 H
240
- ATOM 238 N LYS 13 19.073 12.313 13.571 1.00 0.24 N
241
- ATOM 239 CA LYS 13 18.029 12.423 14.590 1.00 0.34 C
242
- ATOM 240 C LYS 13 18.520 13.234 15.786 1.00 0.74 C
243
- ATOM 241 O LYS 13 18.299 14.463 15.796 1.00 1.46 O
244
- ATOM 242 CB LYS 13 17.570 11.035 15.046 1.00 0.26 C
245
- ATOM 243 CG LYS 13 16.554 11.065 16.180 1.00 0.26 C
246
- ATOM 244 CD LYS 13 15.205 11.595 15.720 1.00 0.77 C
247
- ATOM 245 CE LYS 13 14.250 10.465 15.359 1.00 0.29 C
248
- ATOM 246 NZ LYS 13 14.086 9.500 16.480 1.00 1.13 N
249
- ATOM 247 OXT LYS 13 19.125 12.635 16.701 1.00 1.39 O
250
- ATOM 248 H LYS 13 18.908 12.681 12.681 1.00 0.26 H
251
- ATOM 249 HA LYS 13 17.191 12.939 14.144 1.00 0.60 H
252
- ATOM 250 HB2 LYS 13 17.122 10.526 14.207 1.00 0.52 H
253
- ATOM 251 HB3 LYS 13 18.431 10.473 15.378 1.00 0.49 H
254
- ATOM 252 HG2 LYS 13 16.424 10.062 16.559 1.00 0.74 H
255
- ATOM 253 HG3 LYS 13 16.931 11.701 16.968 1.00 0.63 H
256
- ATOM 254 HD2 LYS 13 14.770 12.181 16.515 1.00 1.56 H
257
- ATOM 255 HD3 LYS 13 15.353 12.218 14.850 1.00 1.50 H
258
- ATOM 256 HE2 LYS 13 13.286 10.892 15.122 1.00 0.93 H
259
- ATOM 257 HE3 LYS 13 14.632 9.942 14.496 1.00 0.64 H
260
- ATOM 258 HZ1 LYS 13 13.705 9.986 17.318 1.00 1.65 H
261
- ATOM 259 HZ2 LYS 13 15.003 9.077 16.727 1.00 1.80 H
262
- ATOM 260 HZ3 LYS 13 13.431 8.740 16.206 1.00 1.60 H
263
- ATOM 261 CL CL 1 9.897 9.251 3.567 1.00 0.00 CL
264
- ATOM 262 O SPC 1 6.261 1.831 15.733 1.00 0.00 O
265
- ATOM 263 H1 SPC 1 6.919 1.134 15.447 1.00 0.00 H
266
- ATOM 264 H2 SPC 1 6.561 2.727 15.405 1.00 0.00 H
267
- ATOM 265 CL CL 2 7.297 8.301 18.972 1.00 0.00 CL
268
- ATOM 266 O SPC 2 5.298 13.416 16.279 1.00 0.00 O
269
- ATOM 267 H1 SPC 2 4.303 13.510 16.233 1.00 0.00 H
270
- ATOM 268 H2 SPC 2 5.652 13.988 17.019 1.00 0.00 H
271
- ATOM 269 CL CL 3 26.559 3.463 7.601 1.00 0.00 CL
272
- ATOM 270 O SPC 3 16.856 1.187 2.515 1.00 0.00 O
273
- ATOM 271 H1 SPC 3 15.863 1.216 2.634 1.00 0.00 H
274
- ATOM 272 H2 SPC 3 17.123 0.287 2.170 1.00 0.00 H
275
- ATOM 273 CL CL 4 23.395 17.562 10.867 1.00 0.00 CL
276
- ATOM 274 O SPC 4 18.956 17.830 1.634 1.00 0.00 O
277
- ATOM 275 H1 SPC 4 19.856 17.797 1.200 1.00 0.00 H
278
- ATOM 276 H2 SPC 4 19.055 17.682 2.618 1.00 0.00 H
279
- ATOM 277 CL CL 5 21.358 18.733 6.168 1.00 0.00 CL
280
- ATOM 278 O SPC 5 10.657 0.664 14.626 1.00 0.00 O
281
- ATOM 279 H1 SPC 5 10.920 -0.198 14.193 1.00 0.00 H
282
- ATOM 280 H2 SPC 5 11.426 1.018 15.158 1.00 0.00 H
283
- ATOM 281 CL CL 6 6.667 5.421 2.438 1.00 0.00 CL
284
- ATOM 282 O SPC 6 12.517 17.139 20.263 1.00 0.00 O
285
- ATOM 283 H1 SPC 6 12.551 16.600 19.421 1.00 0.00 H
286
- ATOM 284 H2 SPC 6 12.134 18.042 20.065 1.00 0.00 H
287
- ATOM 285 O SPC 7 19.141 10.625 1.841 1.00 0.00 O
288
- ATOM 286 H1 SPC 7 19.462 10.641 2.788 1.00 0.00 H
289
- ATOM 287 H2 SPC 7 19.510 11.414 1.350 1.00 0.00 H
290
- ATOM 288 O SPC 8 19.223 14.264 2.661 1.00 0.00 O
291
- ATOM 289 H1 SPC 8 19.942 14.112 1.984 1.00 0.00 H
292
- ATOM 290 H2 SPC 8 18.352 13.925 2.304 1.00 0.00 H
293
- ATOM 291 O SPC 9 13.406 17.838 5.743 1.00 0.00 O
294
- ATOM 292 H1 SPC 9 13.573 17.071 6.363 1.00 0.00 H
295
- ATOM 293 H2 SPC 9 12.463 17.800 5.413 1.00 0.00 H
296
- ATOM 294 O SPC 10 21.294 4.393 14.866 1.00 0.00 O
297
- ATOM 295 H1 SPC 10 21.576 3.433 14.878 1.00 0.00 H
298
- ATOM 296 H2 SPC 10 21.379 4.752 13.936 1.00 0.00 H
299
- ATOM 297 O SPC 11 5.918 15.436 18.750 1.00 0.00 O
300
- ATOM 298 H1 SPC 11 5.520 16.336 18.930 1.00 0.00 H
301
- ATOM 299 H2 SPC 11 5.291 14.725 19.067 1.00 0.00 H
302
- ATOM 300 O SPC 12 20.585 6.909 18.582 1.00 0.00 O
303
- ATOM 301 H1 SPC 12 20.293 6.188 19.210 1.00 0.00 H
304
- ATOM 302 H2 SPC 12 20.234 6.716 17.666 1.00 0.00 H
305
- ATOM 303 O SPC 13 12.344 7.267 18.653 1.00 0.00 O
306
- ATOM 304 H1 SPC 13 11.490 7.357 18.140 1.00 0.00 H
307
- ATOM 305 H2 SPC 13 12.474 6.312 18.921 1.00 0.00 H
308
- ATOM 306 O SPC 14 17.718 16.195 6.438 1.00 0.00 O
309
- ATOM 307 H1 SPC 14 17.305 17.003 6.858 1.00 0.00 H
310
- ATOM 308 H2 SPC 14 18.294 15.728 7.110 1.00 0.00 H
311
- ATOM 309 O SPC 15 9.912 14.515 19.459 1.00 0.00 O
312
- ATOM 310 H1 SPC 15 9.733 14.289 18.502 1.00 0.00 H
313
- ATOM 311 H2 SPC 15 10.550 15.284 19.507 1.00 0.00 H
314
- ATOM 312 O SPC 16 11.920 11.940 19.925 1.00 0.00 O
315
- ATOM 313 H1 SPC 16 11.855 12.599 20.675 1.00 0.00 H
316
- ATOM 314 H2 SPC 16 11.004 11.626 19.677 1.00 0.00 H
317
- ATOM 315 O SPC 17 20.400 3.866 3.797 1.00 0.00 O
318
- ATOM 316 H1 SPC 17 20.658 4.772 3.463 1.00 0.00 H
319
- ATOM 317 H2 SPC 17 19.636 3.516 3.256 1.00 0.00 H
320
- ATOM 318 O SPC 18 5.982 15.132 12.363 1.00 0.00 O
321
- ATOM 319 H1 SPC 18 5.536 14.306 12.019 1.00 0.00 H
322
- ATOM 320 H2 SPC 18 5.857 15.876 11.707 1.00 0.00 H
323
- ATOM 321 O SPC 19 11.014 3.970 20.071 1.00 0.00 O
324
- ATOM 322 H1 SPC 19 11.995 4.059 19.901 1.00 0.00 H
325
- ATOM 323 H2 SPC 19 10.838 3.125 20.576 1.00 0.00 H
326
- ATOM 324 O SPC 20 4.258 13.880 3.901 1.00 0.00 O
327
- ATOM 325 H1 SPC 20 3.792 13.612 4.744 1.00 0.00 H
328
- ATOM 326 H2 SPC 20 5.219 14.073 4.097 1.00 0.00 H
329
- ATOM 327 O SPC 21 14.164 1.782 2.849 1.00 0.00 O
330
- ATOM 328 H1 SPC 21 14.182 2.690 2.429 1.00 0.00 H
331
- ATOM 329 H2 SPC 21 13.232 1.567 3.140 1.00 0.00 H
332
- ATOM 330 O SPC 22 7.985 3.467 7.556 1.00 0.00 O
333
- ATOM 331 H1 SPC 22 7.309 4.176 7.754 1.00 0.00 H
334
- ATOM 332 H2 SPC 22 7.836 2.686 8.163 1.00 0.00 H
335
- ATOM 333 O SPC 23 16.618 17.897 11.065 1.00 0.00 O
336
- ATOM 334 H1 SPC 23 17.509 18.275 11.316 1.00 0.00 H
337
- ATOM 335 H2 SPC 23 16.063 18.608 10.634 1.00 0.00 H
338
- ATOM 336 O SPC 24 11.707 1.635 4.132 1.00 0.00 O
339
- ATOM 337 H1 SPC 24 11.422 1.100 4.927 1.00 0.00 H
340
- ATOM 338 H2 SPC 24 12.027 2.534 4.432 1.00 0.00 H
341
- ATOM 339 O SPC 25 10.599 2.726 7.183 1.00 0.00 O
342
- ATOM 340 H1 SPC 25 9.633 2.922 7.352 1.00 0.00 H
343
- ATOM 341 H2 SPC 25 10.837 1.844 7.589 1.00 0.00 H
344
- ATOM 342 O SPC 26 7.809 10.947 16.146 1.00 0.00 O
345
- ATOM 343 H1 SPC 26 8.603 11.000 16.752 1.00 0.00 H
346
- ATOM 344 H2 SPC 26 7.188 10.234 16.472 1.00 0.00 H
347
- ATOM 345 O SPC 27 19.669 18.552 11.161 1.00 0.00 O
348
- ATOM 346 H1 SPC 27 19.731 18.823 10.200 1.00 0.00 H
349
- ATOM 347 H2 SPC 27 20.224 17.734 11.314 1.00 0.00 H
350
- ATOM 348 O SPC 28 4.856 18.276 3.656 1.00 0.00 O
351
- ATOM 349 H1 SPC 28 5.410 18.559 4.438 1.00 0.00 H
352
- ATOM 350 H2 SPC 28 4.204 17.575 3.945 1.00 0.00 H
353
- ATOM 351 O SPC 29 21.625 1.298 18.698 1.00 0.00 O
354
- ATOM 352 H1 SPC 29 22.155 2.125 18.510 1.00 0.00 H
355
- ATOM 353 H2 SPC 29 21.384 1.270 19.668 1.00 0.00 H
356
- ATOM 354 O SPC 30 16.688 18.172 7.860 1.00 0.00 O
357
- ATOM 355 H1 SPC 30 16.240 18.965 7.448 1.00 0.00 H
358
- ATOM 356 H2 SPC 30 17.356 18.480 8.537 1.00 0.00 H
359
- ATOM 357 O SPC 31 8.823 17.984 4.545 1.00 0.00 O
360
- ATOM 358 H1 SPC 31 9.592 17.404 4.276 1.00 0.00 H
361
- ATOM 359 H2 SPC 31 8.400 18.376 3.728 1.00 0.00 H
362
- ATOM 360 O SPC 32 4.721 3.752 18.667 1.00 0.00 O
363
- ATOM 361 H1 SPC 32 5.555 4.251 18.430 1.00 0.00 H
364
- ATOM 362 H2 SPC 32 4.061 4.381 19.077 1.00 0.00 H
365
- ATOM 363 O SPC 33 14.212 4.749 2.506 1.00 0.00 O
366
- ATOM 364 H1 SPC 33 14.108 4.871 3.493 1.00 0.00 H
367
- ATOM 365 H2 SPC 33 14.965 5.318 2.177 1.00 0.00 H
368
- ATOM 366 O SPC 34 9.087 4.361 4.883 1.00 0.00 O
369
- ATOM 367 H1 SPC 34 9.043 3.762 4.084 1.00 0.00 H
370
- ATOM 368 H2 SPC 34 9.715 3.973 5.557 1.00 0.00 H
371
- ATOM 369 O SPC 35 22.138 17.630 16.643 1.00 0.00 O
372
- ATOM 370 H1 SPC 35 23.135 17.693 16.598 1.00 0.00 H
373
- ATOM 371 H2 SPC 35 21.813 18.074 17.478 1.00 0.00 H
374
- ATOM 372 O SPC 36 6.593 1.462 18.547 1.00 0.00 O
375
- ATOM 373 H1 SPC 36 6.607 1.684 17.572 1.00 0.00 H
376
- ATOM 374 H2 SPC 36 5.915 2.033 19.009 1.00 0.00 H
377
- ATOM 375 O SPC 37 19.103 16.688 4.060 1.00 0.00 O
378
- ATOM 376 H1 SPC 37 18.866 15.885 3.513 1.00 0.00 H
379
- ATOM 377 H2 SPC 37 18.602 16.663 4.925 1.00 0.00 H
380
- ATOM 378 O SPC 38 6.487 1.180 12.550 1.00 0.00 O
381
- ATOM 379 H1 SPC 38 6.846 0.976 13.460 1.00 0.00 H
382
- ATOM 380 H2 SPC 38 6.402 2.171 12.440 1.00 0.00 H
383
- ATOM 381 O SPC 39 7.987 18.699 14.735 1.00 0.00 O
384
- ATOM 382 H1 SPC 39 8.933 19.008 14.834 1.00 0.00 H
385
- ATOM 383 H2 SPC 39 7.977 17.762 14.385 1.00 0.00 H
386
- ATOM 384 O SPC 40 9.451 3.332 15.442 1.00 0.00 O
387
- ATOM 385 H1 SPC 40 9.442 2.387 15.117 1.00 0.00 H
388
- ATOM 386 H2 SPC 40 9.388 3.954 14.661 1.00 0.00 H
389
- ATOM 387 O SPC 41 14.629 17.007 17.563 1.00 0.00 O
390
- ATOM 388 H1 SPC 41 15.022 16.841 18.467 1.00 0.00 H
391
- ATOM 389 H2 SPC 41 15.255 16.667 16.860 1.00 0.00 H
392
- ATOM 390 O SPC 42 18.095 18.198 17.459 1.00 0.00 O
393
- ATOM 391 H1 SPC 42 17.283 18.734 17.689 1.00 0.00 H
394
- ATOM 392 H2 SPC 42 18.620 18.016 18.291 1.00 0.00 H
395
- ATOM 393 O SPC 43 7.751 12.684 2.074 1.00 0.00 O
396
- ATOM 394 H1 SPC 43 8.272 13.385 1.587 1.00 0.00 H
397
- ATOM 395 H2 SPC 43 6.906 12.491 1.576 1.00 0.00 H
398
- ATOM 396 O SPC 44 6.761 14.926 4.575 1.00 0.00 O
399
- ATOM 397 H1 SPC 44 7.479 14.385 5.013 1.00 0.00 H
400
- ATOM 398 H2 SPC 44 7.103 15.298 3.712 1.00 0.00 H
401
- ATOM 399 O SPC 45 21.072 2.084 12.096 1.00 0.00 O
402
- ATOM 400 H1 SPC 45 20.445 1.317 11.959 1.00 0.00 H
403
- ATOM 401 H2 SPC 45 21.539 1.979 12.974 1.00 0.00 H
404
- ATOM 402 O SPC 46 9.511 4.678 17.663 1.00 0.00 O
405
- ATOM 403 H1 SPC 46 9.351 4.034 16.915 1.00 0.00 H
406
- ATOM 404 H2 SPC 46 9.858 4.184 18.460 1.00 0.00 H
407
- ATOM 405 O SPC 47 19.135 9.231 18.266 1.00 0.00 O
408
- ATOM 406 H1 SPC 47 19.818 8.510 18.383 1.00 0.00 H
409
- ATOM 407 H2 SPC 47 19.085 9.783 19.098 1.00 0.00 H
410
- ATOM 408 O SPC 48 6.482 5.844 8.313 1.00 0.00 O
411
- ATOM 409 H1 SPC 48 6.638 5.763 9.297 1.00 0.00 H
412
- ATOM 410 H2 SPC 48 5.544 5.572 8.100 1.00 0.00 H
413
- ATOM 411 O SPC 49 5.359 17.384 8.062 1.00 0.00 O
414
- ATOM 412 H1 SPC 49 5.184 17.496 9.040 1.00 0.00 H
415
- ATOM 413 H2 SPC 49 5.918 18.145 7.734 1.00 0.00 H
416
- ATOM 414 O SPC 50 13.657 4.551 5.299 1.00 0.00 O
417
- ATOM 415 H1 SPC 50 14.115 4.420 6.178 1.00 0.00 H
418
- ATOM 416 H2 SPC 50 13.042 5.338 5.357 1.00 0.00 H
419
- ATOM 417 O SPC 51 16.589 6.095 2.292 1.00 0.00 O
420
- ATOM 418 H1 SPC 51 16.819 6.762 2.999 1.00 0.00 H
421
- ATOM 419 H2 SPC 51 17.197 5.304 2.368 1.00 0.00 H
422
- ATOM 420 O SPC 52 9.029 0.856 11.098 1.00 0.00 O
423
- ATOM 421 H1 SPC 52 9.717 0.588 11.772 1.00 0.00 H
424
- ATOM 422 H2 SPC 52 8.116 0.681 11.466 1.00 0.00 H
425
- ATOM 423 O SPC 53 11.303 0.988 19.585 1.00 0.00 O
426
- ATOM 424 H1 SPC 53 10.559 0.668 18.998 1.00 0.00 H
427
- ATOM 425 H2 SPC 53 10.933 1.255 20.475 1.00 0.00 H
428
- ATOM 426 O SPC 54 22.625 4.355 7.686 1.00 0.00 O
429
- ATOM 427 H1 SPC 54 22.459 3.600 7.052 1.00 0.00 H
430
- ATOM 428 H2 SPC 54 22.613 4.011 8.625 1.00 0.00 H
431
- ATOM 429 O SPC 55 14.411 16.629 3.546 1.00 0.00 O
432
- ATOM 430 H1 SPC 55 14.129 17.141 4.357 1.00 0.00 H
433
- ATOM 431 H2 SPC 55 13.960 17.009 2.738 1.00 0.00 H
434
- ATOM 432 O SPC 56 12.497 15.449 17.708 1.00 0.00 O
435
- ATOM 433 H1 SPC 56 13.385 15.901 17.618 1.00 0.00 H
436
- ATOM 434 H2 SPC 56 12.620 14.458 17.649 1.00 0.00 H
437
- ATOM 435 O SPC 57 10.650 18.495 6.345 1.00 0.00 O
438
- ATOM 436 H1 SPC 57 10.490 18.642 7.321 1.00 0.00 H
439
- ATOM 437 H2 SPC 57 9.863 18.026 5.945 1.00 0.00 H
440
- ATOM 438 O SPC 58 9.230 18.485 18.121 1.00 0.00 O
441
- ATOM 439 H1 SPC 58 8.475 19.011 17.729 1.00 0.00 H
442
- ATOM 440 H2 SPC 58 9.326 17.621 17.627 1.00 0.00 H
443
- ATOM 441 O SPC 59 5.443 11.472 19.165 1.00 0.00 O
444
- ATOM 442 H1 SPC 59 5.348 10.913 18.342 1.00 0.00 H
445
- ATOM 443 H2 SPC 59 5.660 10.884 19.944 1.00 0.00 H
446
- ATOM 444 O SPC 60 5.856 9.963 2.730 1.00 0.00 O
447
- ATOM 445 H1 SPC 60 5.040 9.579 3.160 1.00 0.00 H
448
- ATOM 446 H2 SPC 60 6.658 9.754 3.290 1.00 0.00 H
449
- ATOM 447 O SPC 61 4.298 13.641 19.867 1.00 0.00 O
450
- ATOM 448 H1 SPC 61 4.782 12.820 19.565 1.00 0.00 H
451
- ATOM 449 H2 SPC 61 4.093 13.567 20.843 1.00 0.00 H
452
- ATOM 450 O SPC 62 22.334 1.767 14.655 1.00 0.00 O
453
- ATOM 451 H1 SPC 62 21.720 1.051 14.988 1.00 0.00 H
454
- ATOM 452 H2 SPC 62 23.132 1.828 15.255 1.00 0.00 H
455
- ATOM 453 O SPC 63 4.784 17.732 19.659 1.00 0.00 O
456
- ATOM 454 H1 SPC 63 4.767 17.787 20.657 1.00 0.00 H
457
- ATOM 455 H2 SPC 63 4.976 18.637 19.278 1.00 0.00 H
458
- ATOM 456 O SPC 64 11.068 16.275 3.866 1.00 0.00 O
459
- ATOM 457 H1 SPC 64 11.664 16.630 3.146 1.00 0.00 H
460
- ATOM 458 H2 SPC 64 11.200 15.288 3.953 1.00 0.00 H
461
- ATOM 459 O SPC 65 20.355 4.147 17.856 1.00 0.00 O
462
- ATOM 460 H1 SPC 65 20.727 3.808 16.991 1.00 0.00 H
463
- ATOM 461 H2 SPC 65 19.392 3.888 17.928 1.00 0.00 H
464
- ATOM 462 O SPC 66 4.815 17.547 10.820 1.00 0.00 O
465
- ATOM 463 H1 SPC 66 4.152 16.921 11.231 1.00 0.00 H
466
- ATOM 464 H2 SPC 66 4.746 18.442 11.259 1.00 0.00 H
467
- ATOM 465 O SPC 67 22.062 9.053 3.444 1.00 0.00 O
468
- ATOM 466 H1 SPC 67 21.873 8.526 2.616 1.00 0.00 H
469
- ATOM 467 H2 SPC 67 21.212 9.454 3.785 1.00 0.00 H
470
- ATOM 468 O SPC 68 6.834 0.527 6.251 1.00 0.00 O
471
- ATOM 469 H1 SPC 68 7.614 0.241 5.695 1.00 0.00 H
472
- ATOM 470 H2 SPC 68 6.765 1.524 6.241 1.00 0.00 H
473
- ATOM 471 O SPC 69 12.762 17.941 10.027 1.00 0.00 O
474
- ATOM 472 H1 SPC 69 13.754 18.035 10.105 1.00 0.00 H
475
- ATOM 473 H2 SPC 69 12.477 17.071 10.430 1.00 0.00 H
476
- ATOM 474 O SPC 70 16.766 13.324 20.246 1.00 0.00 O
477
- ATOM 475 H1 SPC 70 16.271 12.562 20.663 1.00 0.00 H
478
- ATOM 476 H2 SPC 70 16.680 13.274 19.251 1.00 0.00 H
479
- ATOM 477 O SPC 71 7.652 16.077 2.148 1.00 0.00 O
480
- ATOM 478 H1 SPC 71 7.170 15.894 1.291 1.00 0.00 H
481
- ATOM 479 H2 SPC 71 8.576 15.696 2.098 1.00 0.00 H
482
- ATOM 480 O SPC 72 16.286 15.930 19.543 1.00 0.00 O
483
- ATOM 481 H1 SPC 72 16.200 15.181 20.200 1.00 0.00 H
484
- ATOM 482 H2 SPC 72 17.041 16.527 19.814 1.00 0.00 H
485
- ATOM 483 O SPC 73 13.664 1.172 12.470 1.00 0.00 O
486
- ATOM 484 H1 SPC 73 14.046 0.867 11.598 1.00 0.00 H
487
- ATOM 485 H2 SPC 73 13.463 2.150 12.423 1.00 0.00 H
488
- ATOM 486 O SPC 74 6.873 1.924 9.405 1.00 0.00 O
489
- ATOM 487 H1 SPC 74 7.192 1.611 10.300 1.00 0.00 H
490
- ATOM 488 H2 SPC 74 5.956 2.313 9.495 1.00 0.00 H
491
- ATOM 489 O SPC 75 8.784 6.377 6.759 1.00 0.00 O
492
- ATOM 490 H1 SPC 75 7.952 6.473 7.305 1.00 0.00 H
493
- ATOM 491 H2 SPC 75 8.718 5.556 6.192 1.00 0.00 H
494
- ATOM 492 O SPC 76 17.750 3.671 2.186 1.00 0.00 O
495
- ATOM 493 H1 SPC 76 17.577 2.712 2.411 1.00 0.00 H
496
- ATOM 494 H2 SPC 76 17.853 3.768 1.196 1.00 0.00 H
497
- ATOM 495 O SPC 77 15.646 14.881 5.366 1.00 0.00 O
498
- ATOM 496 H1 SPC 77 16.376 15.291 5.913 1.00 0.00 H
499
- ATOM 497 H2 SPC 77 15.259 15.572 4.756 1.00 0.00 H
500
- ATOM 498 O SPC 78 7.903 16.016 13.873 1.00 0.00 O
501
- ATOM 499 H1 SPC 78 7.006 15.938 13.438 1.00 0.00 H
502
- ATOM 500 H2 SPC 78 7.864 15.618 14.790 1.00 0.00 H
503
- ATOM 501 O SPC 79 13.572 16.924 13.138 1.00 0.00 O
504
- ATOM 502 H1 SPC 79 13.432 17.856 12.803 1.00 0.00 H
505
- ATOM 503 H2 SPC 79 12.685 16.485 13.282 1.00 0.00 H
506
- ATOM 504 O SPC 80 16.856 1.187 21.136 1.00 0.00 O
507
- ATOM 505 H1 SPC 80 15.863 1.216 21.255 1.00 0.00 H
508
- ATOM 506 H2 SPC 80 17.123 0.287 20.791 1.00 0.00 H
509
- ATOM 507 O SPC 81 18.956 17.830 20.255 1.00 0.00 O
510
- ATOM 508 H1 SPC 81 19.856 17.797 19.821 1.00 0.00 H
511
- ATOM 509 H2 SPC 81 19.055 17.682 21.239 1.00 0.00 H
512
- ATOM 510 O SPC 82 12.517 17.139 1.642 1.00 0.00 O
513
- ATOM 511 H1 SPC 82 12.551 16.600 0.800 1.00 0.00 H
514
- ATOM 512 H2 SPC 82 12.134 18.042 1.445 1.00 0.00 H
515
- ATOM 513 O SPC 83 19.141 10.625 20.461 1.00 0.00 O
516
- ATOM 514 H1 SPC 83 19.462 10.641 21.408 1.00 0.00 H
517
- ATOM 515 H2 SPC 83 19.510 11.414 19.971 1.00 0.00 H
518
- ATOM 516 O SPC 84 9.912 14.515 0.839 1.00 0.00 O
519
- ATOM 517 H1 SPC 84 9.733 14.289 -0.119 1.00 0.00 H
520
- ATOM 518 H2 SPC 84 10.550 15.284 0.886 1.00 0.00 H
521
- ATOM 519 O SPC 85 11.014 3.970 1.451 1.00 0.00 O
522
- ATOM 520 H1 SPC 85 11.995 4.059 1.280 1.00 0.00 H
523
- ATOM 521 H2 SPC 85 10.838 3.125 1.956 1.00 0.00 H
524
- ATOM 522 O SPC 86 7.751 12.684 20.695 1.00 0.00 O
525
- ATOM 523 H1 SPC 86 8.272 13.385 20.207 1.00 0.00 H
526
- ATOM 524 H2 SPC 86 6.906 12.491 20.197 1.00 0.00 H
527
- ATOM 525 O SPC 87 16.589 6.095 20.912 1.00 0.00 O
528
- ATOM 526 H1 SPC 87 16.819 6.762 21.620 1.00 0.00 H
529
- ATOM 527 H2 SPC 87 17.197 5.304 20.989 1.00 0.00 H
530
- ATOM 528 O SPC 88 11.303 0.988 0.965 1.00 0.00 O
531
- ATOM 529 H1 SPC 88 10.559 0.668 0.377 1.00 0.00 H
532
- ATOM 530 H2 SPC 88 10.933 1.255 1.854 1.00 0.00 H
533
- ATOM 531 O SPC 89 4.298 13.641 1.247 1.00 0.00 O
534
- ATOM 532 H1 SPC 89 4.782 12.820 0.945 1.00 0.00 H
535
- ATOM 533 H2 SPC 89 4.093 13.567 2.223 1.00 0.00 H
536
- ATOM 534 O SPC 90 4.784 17.732 1.038 1.00 0.00 O
537
- ATOM 535 H1 SPC 90 4.767 17.787 2.036 1.00 0.00 H
538
- ATOM 536 H2 SPC 90 4.976 18.637 0.658 1.00 0.00 H
539
- ATOM 537 O SPC 91 16.766 13.324 1.625 1.00 0.00 O
540
- ATOM 538 H1 SPC 91 16.271 12.562 2.042 1.00 0.00 H
541
- ATOM 539 H2 SPC 91 16.680 13.274 0.630 1.00 0.00 H
542
- ATOM 540 O SPC 92 7.652 16.077 20.768 1.00 0.00 O
543
- ATOM 541 H1 SPC 92 7.170 15.894 19.911 1.00 0.00 H
544
- ATOM 542 H2 SPC 92 8.576 15.696 20.719 1.00 0.00 H
545
- ATOM 543 O SPC 93 16.286 15.930 0.922 1.00 0.00 O
546
- ATOM 544 H1 SPC 93 16.200 15.181 1.579 1.00 0.00 H
547
- ATOM 545 H2 SPC 93 17.041 16.527 1.193 1.00 0.00 H
548
- ATOM 546 O SPC 94 17.750 3.671 20.807 1.00 0.00 O
549
- ATOM 547 H1 SPC 94 17.577 2.712 21.032 1.00 0.00 H
550
- ATOM 548 H2 SPC 94 17.853 3.768 19.817 1.00 0.00 H
551
- ATOM 549 O SPC 95 24.882 1.831 15.733 1.00 0.00 O
552
- ATOM 550 H1 SPC 95 25.540 1.134 15.447 1.00 0.00 H
553
- ATOM 551 H2 SPC 95 25.182 2.727 15.405 1.00 0.00 H
554
- ATOM 552 O SPC 96 1.798 12.257 13.339 1.00 0.00 O
555
- ATOM 553 H1 SPC 96 2.693 11.812 13.387 1.00 0.00 H
556
- ATOM 554 H2 SPC 96 1.099 11.577 13.117 1.00 0.00 H
557
- ATOM 555 O SPC 97 23.919 13.416 16.279 1.00 0.00 O
558
- ATOM 556 H1 SPC 97 22.924 13.510 16.233 1.00 0.00 H
559
- ATOM 557 H2 SPC 97 24.273 13.988 17.019 1.00 0.00 H
560
- ATOM 558 O SPC 98 1.285 12.800 5.118 1.00 0.00 O
561
- ATOM 559 H1 SPC 98 0.812 13.133 5.933 1.00 0.00 H
562
- ATOM 560 H2 SPC 98 1.074 13.395 4.343 1.00 0.00 H
563
- ATOM 561 O SPC 99 23.846 12.106 7.927 1.00 0.00 O
564
- ATOM 562 H1 SPC 99 23.104 11.507 7.628 1.00 0.00 H
565
- ATOM 563 H2 SPC 99 23.575 13.061 7.800 1.00 0.00 H
566
- ATOM 564 O SPC 100 0.520 10.625 1.841 1.00 0.00 O
567
- ATOM 565 H1 SPC 100 0.842 10.641 2.788 1.00 0.00 H
568
- ATOM 566 H2 SPC 100 0.889 11.414 1.350 1.00 0.00 H
569
- ATOM 567 O SPC 101 0.602 14.264 2.661 1.00 0.00 O
570
- ATOM 568 H1 SPC 101 1.322 14.112 1.984 1.00 0.00 H
571
- ATOM 569 H2 SPC 101 -0.269 13.925 2.304 1.00 0.00 H
572
- ATOM 570 O SPC 102 26.321 8.416 4.919 1.00 0.00 O
573
- ATOM 571 H1 SPC 102 25.775 8.888 5.611 1.00 0.00 H
574
- ATOM 572 H2 SPC 102 26.424 7.455 5.175 1.00 0.00 H
575
- ATOM 573 O SPC 103 24.539 15.436 18.750 1.00 0.00 O
576
- ATOM 574 H1 SPC 103 24.141 16.336 18.930 1.00 0.00 H
577
- ATOM 575 H2 SPC 103 23.911 14.725 19.067 1.00 0.00 H
578
- ATOM 576 O SPC 104 1.965 6.909 18.582 1.00 0.00 O
579
- ATOM 577 H1 SPC 104 1.673 6.188 19.210 1.00 0.00 H
580
- ATOM 578 H2 SPC 104 1.614 6.716 17.666 1.00 0.00 H
581
- ATOM 579 O SPC 105 26.115 9.341 9.983 1.00 0.00 O
582
- ATOM 580 H1 SPC 105 26.904 8.833 9.641 1.00 0.00 H
583
- ATOM 581 H2 SPC 105 26.403 9.944 10.728 1.00 0.00 H
584
- ATOM 582 O SPC 106 2.876 18.601 9.014 1.00 0.00 O
585
- ATOM 583 H1 SPC 106 3.273 17.956 9.667 1.00 0.00 H
586
- ATOM 584 H2 SPC 106 3.358 18.530 8.141 1.00 0.00 H
587
- ATOM 585 O SPC 107 1.245 10.221 4.500 1.00 0.00 O
588
- ATOM 586 H1 SPC 107 0.662 9.700 5.123 1.00 0.00 H
589
- ATOM 587 H2 SPC 107 1.118 11.200 4.666 1.00 0.00 H
590
- ATOM 588 O SPC 108 3.411 2.574 5.422 1.00 0.00 O
591
- ATOM 589 H1 SPC 108 2.956 3.365 5.014 1.00 0.00 H
592
- ATOM 590 H2 SPC 108 4.367 2.800 5.611 1.00 0.00 H
593
- ATOM 591 O SPC 109 1.780 3.866 3.797 1.00 0.00 O
594
- ATOM 592 H1 SPC 109 2.038 4.772 3.463 1.00 0.00 H
595
- ATOM 593 H2 SPC 109 1.015 3.516 3.256 1.00 0.00 H
596
- ATOM 594 O SPC 110 2.715 18.729 6.229 1.00 0.00 O
597
- ATOM 595 H1 SPC 110 2.720 17.982 5.564 1.00 0.00 H
598
- ATOM 596 H2 SPC 110 3.101 19.551 5.809 1.00 0.00 H
599
- ATOM 597 O SPC 111 22.878 13.880 3.901 1.00 0.00 O
600
- ATOM 598 H1 SPC 111 22.413 13.612 4.744 1.00 0.00 H
601
- ATOM 599 H2 SPC 111 23.839 14.073 4.097 1.00 0.00 H
602
- ATOM 600 O SPC 112 3.617 5.961 5.521 1.00 0.00 O
603
- ATOM 601 H1 SPC 112 4.024 5.242 6.085 1.00 0.00 H
604
- ATOM 602 H2 SPC 112 3.974 6.850 5.806 1.00 0.00 H
605
- ATOM 603 O SPC 113 24.422 7.751 13.389 1.00 0.00 O
606
- ATOM 604 H1 SPC 113 24.196 7.067 12.695 1.00 0.00 H
607
- ATOM 605 H2 SPC 113 23.723 8.466 13.391 1.00 0.00 H
608
- ATOM 606 O SPC 114 26.430 10.947 16.146 1.00 0.00 O
609
- ATOM 607 H1 SPC 114 27.224 11.000 16.752 1.00 0.00 H
610
- ATOM 608 H2 SPC 114 25.809 10.234 16.472 1.00 0.00 H
611
- ATOM 609 O SPC 115 1.049 18.552 11.161 1.00 0.00 O
612
- ATOM 610 H1 SPC 115 1.110 18.823 10.200 1.00 0.00 H
613
- ATOM 611 H2 SPC 115 1.603 17.734 11.314 1.00 0.00 H
614
- ATOM 612 O SPC 116 3.005 1.298 18.698 1.00 0.00 O
615
- ATOM 613 H1 SPC 116 3.534 2.125 18.510 1.00 0.00 H
616
- ATOM 614 H2 SPC 116 2.763 1.270 19.668 1.00 0.00 H
617
- ATOM 615 O SPC 117 26.598 10.908 12.079 1.00 0.00 O
618
- ATOM 616 H1 SPC 117 25.918 11.051 12.798 1.00 0.00 H
619
- ATOM 617 H2 SPC 117 27.516 10.953 12.474 1.00 0.00 H
620
- ATOM 618 O SPC 118 23.342 3.752 18.667 1.00 0.00 O
621
- ATOM 619 H1 SPC 118 24.175 4.251 18.430 1.00 0.00 H
622
- ATOM 620 H2 SPC 118 22.682 4.381 19.077 1.00 0.00 H
623
- ATOM 621 O SPC 119 3.517 17.630 16.643 1.00 0.00 O
624
- ATOM 622 H1 SPC 119 4.514 17.693 16.598 1.00 0.00 H
625
- ATOM 623 H2 SPC 119 3.192 18.074 17.478 1.00 0.00 H
626
- ATOM 624 O SPC 120 25.214 1.462 18.547 1.00 0.00 O
627
- ATOM 625 H1 SPC 120 25.228 1.684 17.572 1.00 0.00 H
628
- ATOM 626 H2 SPC 120 24.535 2.033 19.009 1.00 0.00 H
629
- ATOM 627 O SPC 121 0.544 13.127 7.849 1.00 0.00 O
630
- ATOM 628 H1 SPC 121 -0.134 12.468 8.174 1.00 0.00 H
631
- ATOM 629 H2 SPC 121 0.538 13.932 8.443 1.00 0.00 H
632
- ATOM 630 O SPC 122 0.483 16.688 4.060 1.00 0.00 O
633
- ATOM 631 H1 SPC 122 0.246 15.885 3.513 1.00 0.00 H
634
- ATOM 632 H2 SPC 122 -0.018 16.663 4.925 1.00 0.00 H
635
- ATOM 633 O SPC 123 2.700 7.033 8.371 1.00 0.00 O
636
- ATOM 634 H1 SPC 123 3.508 7.041 8.961 1.00 0.00 H
637
- ATOM 635 H2 SPC 123 2.819 6.348 7.652 1.00 0.00 H
638
- ATOM 636 O SPC 124 25.601 5.623 10.942 1.00 0.00 O
639
- ATOM 637 H1 SPC 124 26.518 5.406 10.607 1.00 0.00 H
640
- ATOM 638 H2 SPC 124 25.335 4.958 11.640 1.00 0.00 H
641
- ATOM 639 O SPC 125 2.679 1.302 2.905 1.00 0.00 O
642
- ATOM 640 H1 SPC 125 3.629 1.006 3.005 1.00 0.00 H
643
- ATOM 641 H2 SPC 125 2.476 2.007 3.584 1.00 0.00 H
644
- ATOM 642 O SPC 126 2.840 16.317 12.099 1.00 0.00 O
645
- ATOM 643 H1 SPC 126 3.113 15.972 12.997 1.00 0.00 H
646
- ATOM 644 H2 SPC 126 2.173 15.693 11.691 1.00 0.00 H
647
- ATOM 645 O SPC 127 1.342 6.630 4.320 1.00 0.00 O
648
- ATOM 646 H1 SPC 127 0.648 6.245 4.929 1.00 0.00 H
649
- ATOM 647 H2 SPC 127 2.225 6.647 4.789 1.00 0.00 H
650
- ATOM 648 O SPC 128 25.243 5.398 2.478 1.00 0.00 O
651
- ATOM 649 H1 SPC 128 26.163 5.688 2.741 1.00 0.00 H
652
- ATOM 650 H2 SPC 128 25.119 5.533 1.495 1.00 0.00 H
653
- ATOM 651 O SPC 129 4.116 2.589 9.891 1.00 0.00 O
654
- ATOM 652 H1 SPC 129 3.309 2.104 9.553 1.00 0.00 H
655
- ATOM 653 H2 SPC 129 3.897 3.033 10.760 1.00 0.00 H
656
- ATOM 654 O SPC 130 26.607 18.699 14.735 1.00 0.00 O
657
- ATOM 655 H1 SPC 130 27.554 19.008 14.834 1.00 0.00 H
658
- ATOM 656 H2 SPC 130 26.597 17.762 14.385 1.00 0.00 H
659
- ATOM 657 O SPC 131 26.372 12.684 2.074 1.00 0.00 O
660
- ATOM 658 H1 SPC 131 26.893 13.385 1.587 1.00 0.00 H
661
- ATOM 659 H2 SPC 131 25.527 12.491 1.576 1.00 0.00 H
662
- ATOM 660 O SPC 132 23.812 14.967 7.121 1.00 0.00 O
663
- ATOM 661 H1 SPC 132 24.197 15.006 6.198 1.00 0.00 H
664
- ATOM 662 H2 SPC 132 23.813 15.884 7.521 1.00 0.00 H
665
- ATOM 663 O SPC 133 2.108 12.809 18.973 1.00 0.00 O
666
- ATOM 664 H1 SPC 133 1.942 13.016 18.009 1.00 0.00 H
667
- ATOM 665 H2 SPC 133 3.015 13.141 19.234 1.00 0.00 H
668
- ATOM 666 O SPC 134 0.682 14.342 11.973 1.00 0.00 O
669
- ATOM 667 H1 SPC 134 1.014 13.536 12.464 1.00 0.00 H
670
- ATOM 668 H2 SPC 134 -0.119 14.094 11.429 1.00 0.00 H
671
- ATOM 669 O SPC 135 25.381 14.926 4.575 1.00 0.00 O
672
- ATOM 670 H1 SPC 135 26.099 14.385 5.013 1.00 0.00 H
673
- ATOM 671 H2 SPC 135 25.723 15.298 3.712 1.00 0.00 H
674
- ATOM 672 O SPC 136 23.022 6.220 16.426 1.00 0.00 O
675
- ATOM 673 H1 SPC 136 22.991 6.151 17.423 1.00 0.00 H
676
- ATOM 674 H2 SPC 136 22.351 5.595 16.027 1.00 0.00 H
677
- ATOM 675 O SPC 137 25.409 5.467 18.293 1.00 0.00 O
678
- ATOM 676 H1 SPC 137 25.493 6.419 18.589 1.00 0.00 H
679
- ATOM 677 H2 SPC 137 26.320 5.062 18.213 1.00 0.00 H
680
- ATOM 678 O SPC 138 0.514 9.231 18.266 1.00 0.00 O
681
- ATOM 679 H1 SPC 138 1.197 8.510 18.383 1.00 0.00 H
682
- ATOM 680 H2 SPC 138 0.465 9.783 19.098 1.00 0.00 H
683
- ATOM 681 O SPC 139 2.630 13.525 16.202 1.00 0.00 O
684
- ATOM 682 H1 SPC 139 2.685 14.435 15.789 1.00 0.00 H
685
- ATOM 683 H2 SPC 139 1.786 13.077 15.909 1.00 0.00 H
686
- ATOM 684 O SPC 140 4.004 4.355 7.686 1.00 0.00 O
687
- ATOM 685 H1 SPC 140 3.838 3.600 7.052 1.00 0.00 H
688
- ATOM 686 H2 SPC 140 3.992 4.011 8.625 1.00 0.00 H
689
- ATOM 687 O SPC 141 24.064 11.472 19.165 1.00 0.00 O
690
- ATOM 688 H1 SPC 141 23.969 10.913 18.342 1.00 0.00 H
691
- ATOM 689 H2 SPC 141 24.281 10.884 19.944 1.00 0.00 H
692
- ATOM 690 O SPC 142 24.477 9.963 2.730 1.00 0.00 O
693
- ATOM 691 H1 SPC 142 23.660 9.579 3.160 1.00 0.00 H
694
- ATOM 692 H2 SPC 142 25.279 9.754 3.290 1.00 0.00 H
695
- ATOM 693 O SPC 143 22.918 13.641 19.867 1.00 0.00 O
696
- ATOM 694 H1 SPC 143 23.403 12.820 19.565 1.00 0.00 H
697
- ATOM 695 H2 SPC 143 22.713 13.567 20.843 1.00 0.00 H
698
- ATOM 696 O SPC 144 3.714 1.767 14.655 1.00 0.00 O
699
- ATOM 697 H1 SPC 144 3.100 1.051 14.988 1.00 0.00 H
700
- ATOM 698 H2 SPC 144 4.511 1.828 15.255 1.00 0.00 H
701
- ATOM 699 O SPC 145 23.405 17.732 19.659 1.00 0.00 O
702
- ATOM 700 H1 SPC 145 23.388 17.787 20.657 1.00 0.00 H
703
- ATOM 701 H2 SPC 145 23.597 18.637 19.278 1.00 0.00 H
704
- ATOM 702 O SPC 146 1.734 4.147 17.856 1.00 0.00 O
705
- ATOM 703 H1 SPC 146 2.106 3.808 16.991 1.00 0.00 H
706
- ATOM 704 H2 SPC 146 0.771 3.888 17.928 1.00 0.00 H
707
- ATOM 705 O SPC 147 24.668 8.740 16.368 1.00 0.00 O
708
- ATOM 706 H1 SPC 147 25.324 8.515 15.648 1.00 0.00 H
709
- ATOM 707 H2 SPC 147 23.958 8.037 16.404 1.00 0.00 H
710
- ATOM 708 O SPC 148 3.441 9.053 3.444 1.00 0.00 O
711
- ATOM 709 H1 SPC 148 3.253 8.526 2.616 1.00 0.00 H
712
- ATOM 710 H2 SPC 148 2.591 9.454 3.785 1.00 0.00 H
713
- ATOM 711 O SPC 149 25.807 10.518 6.606 1.00 0.00 O
714
- ATOM 712 H1 SPC 149 26.168 10.094 7.436 1.00 0.00 H
715
- ATOM 713 H2 SPC 149 25.034 11.107 6.841 1.00 0.00 H
716
- ATOM 714 O SPC 150 25.024 4.455 15.245 1.00 0.00 O
717
- ATOM 715 H1 SPC 150 25.904 4.839 14.964 1.00 0.00 H
718
- ATOM 716 H2 SPC 150 24.564 5.093 15.863 1.00 0.00 H
719
- ATOM 717 O SPC 151 26.273 16.077 2.148 1.00 0.00 O
720
- ATOM 718 H1 SPC 151 25.791 15.894 1.291 1.00 0.00 H
721
- ATOM 719 H2 SPC 151 27.197 15.696 2.098 1.00 0.00 H
722
- ATOM 720 O SPC 152 3.137 16.467 4.329 1.00 0.00 O
723
- ATOM 721 H1 SPC 152 3.688 15.693 4.017 1.00 0.00 H
724
- ATOM 722 H2 SPC 152 2.169 16.274 4.167 1.00 0.00 H
725
- ATOM 723 O SPC 153 24.168 3.773 12.681 1.00 0.00 O
726
- ATOM 724 H1 SPC 153 23.305 4.108 12.302 1.00 0.00 H
727
- ATOM 725 H2 SPC 153 24.345 4.225 13.555 1.00 0.00 H
728
- ATOM 726 O SPC 154 2.208 16.036 14.973 1.00 0.00 O
729
- ATOM 727 H1 SPC 154 2.785 16.650 15.511 1.00 0.00 H
730
- ATOM 728 H2 SPC 154 1.442 16.551 14.588 1.00 0.00 H
731
- ATOM 729 O SPC 155 26.523 16.016 13.873 1.00 0.00 O
732
- ATOM 730 H1 SPC 155 25.627 15.938 13.438 1.00 0.00 H
733
- ATOM 731 H2 SPC 155 26.485 15.618 14.790 1.00 0.00 H
734
- ATOM 732 O SPC 156 24.982 11.785 14.019 1.00 0.00 O
735
- ATOM 733 H1 SPC 156 25.590 11.349 14.684 1.00 0.00 H
736
- ATOM 734 H2 SPC 156 24.517 12.558 14.450 1.00 0.00 H
737
- ATOM 735 O SPC 157 0.520 10.625 20.461 1.00 0.00 O
738
- ATOM 736 H1 SPC 157 0.842 10.641 21.408 1.00 0.00 H
739
- ATOM 737 H2 SPC 157 0.889 11.414 19.971 1.00 0.00 H
740
- ATOM 738 O SPC 158 25.243 5.398 21.099 1.00 0.00 O
741
- ATOM 739 H1 SPC 158 26.163 5.688 21.362 1.00 0.00 H
742
- ATOM 740 H2 SPC 158 25.119 5.533 20.116 1.00 0.00 H
743
- ATOM 741 O SPC 159 26.372 12.684 20.695 1.00 0.00 O
744
- ATOM 742 H1 SPC 159 26.893 13.385 20.207 1.00 0.00 H
745
- ATOM 743 H2 SPC 159 25.527 12.491 20.197 1.00 0.00 H
746
- ATOM 744 O SPC 160 22.918 13.641 1.247 1.00 0.00 O
747
- ATOM 745 H1 SPC 160 23.403 12.820 0.945 1.00 0.00 H
748
- ATOM 746 H2 SPC 160 22.713 13.567 2.223 1.00 0.00 H
749
- ATOM 747 O SPC 161 23.405 17.732 1.038 1.00 0.00 O
750
- ATOM 748 H1 SPC 161 23.388 17.787 2.036 1.00 0.00 H
751
- ATOM 749 H2 SPC 161 23.597 18.637 0.658 1.00 0.00 H
752
- ATOM 750 O SPC 162 26.273 16.077 20.768 1.00 0.00 O
753
- ATOM 751 H1 SPC 162 25.791 15.894 19.911 1.00 0.00 H
754
- ATOM 752 H2 SPC 162 27.197 15.696 20.719 1.00 0.00 H
755
- ENDMDL