Calculating entropy of lysozyme (Solute and Solvent)¶
Loading Data¶
Load your data into a MDAnalysis Universe.
[1]:
import MDAnalysis as mda
# set the working dir to the root of repo inorder to use these path
tprfile = "data/1AKI_prod.tpr"
trrfile = "data/1AKI_prod.trr"
u = mda.Universe(tprfile, trrfile)
Trim the data to reduce analysis time
[2]:
from CodeEntropy.IO import MDAUniverseHelper as MDAHelper
# since this trajectory only contains the DNA strand
selection_string_pre_process = 'protein'
reduced_frame = MDAHelper.new_U_select_frame(u)
reduced_atom = MDAHelper.new_U_select_atom(reduced_frame, selection_string_pre_process)
parse the data into a CodeEntropy data object
[3]:
from CodeEntropy.ClassCollection import DataContainer as DC
dataContainer = DC.DataContainer(reduced_atom)
Number of atoms : 1960
Number of frames : 101
Performing calculation¶
The total entropy for a system is taken as the sum of seven terms: \(S_{total} = S^{transvib}_{WM} + S^{rovib}_{WM} + S^{transvib}_{R} + S^{rovib}_{R} + S^{transvib}_{UA} + S^{rovib}_{UA} + S^{topo}_{UA}\)
Set Parameters¶
[4]:
from CodeEntropy.FunctionCollection import EntropyFunctions as EF
#Only the part of interest remained
selection_string = "all"
# axis_list = ["C5'", "C4'", "C3'"] using default
outfile = None
moutFile = None
nmdFile = None
csv_out = None
tScale = 1.0
fScale = 1.0
temper = 300.0 #K
verbose = 3
thread = 4
Whole-molecule Level¶
\(S^{transvib}_{WM} + S^{rovib}_{WM}\)
[5]:
wm_entropyFF, wm_entropyTT = EF.compute_entropy_whole_molecule_level(
arg_hostDataContainer = dataContainer,
arg_outFile = outfile,
arg_selector = selection_string,
arg_moutFile = moutFile,
arg_nmdFile = nmdFile,
arg_fScale = fScale,
arg_tScale = tScale,
arg_temper = temper,
arg_verbose = verbose
)
print(f"wm_entropyFF = {wm_entropyFF}")
print(f"wm_entropyTT = {wm_entropyTT}")
------------------------------------------------------------
Hierarchy level. --> Whole molecule <--
------------------------------------------------------------
Total number of beads at the whole molecule level = 1
Assigning Translation and Rotation Axes @ whole molecule level-> Done
Updating Local coordinates-> Done
Updating Local forces-> Done
Updating Local torques-> Done
Weighting forces and torques-> Done
Updating the submatrices ...
Finished updating submatrix FF
Finished updating submatrix TT
Done
Generating Quadrants-> Done
Diagonalizing-> Done
Changing the units of eigen values to SI units-> Done
Sorting spectrum in ascending order of frequencies-> Done
Entropy values:
FF Entropy (Whole mol level) : 53.0696 J/mol/K
TT Entropy (Whole mol level) : 48.4799 J/mol/K
wm_entropyFF = 53.069649409467544
wm_entropyTT = 48.47988928826726
Residue level¶
\(S^{transvib}_{R} + S^{rovib}_{R}\)
[6]:
res_entropyFF, res_entropyTT = EF.compute_entropy_residue_level(
arg_hostDataContainer = dataContainer,
arg_outFile = outfile,
arg_selector = selection_string,
arg_moutFile = moutFile,
arg_nmdFile = nmdFile,
arg_fScale = fScale,
arg_tScale = tScale,
arg_temper = temper,
arg_verbose = verbose,
)
# the result is Nan due to not enough sampling time see FAQ
print(f"res_entropyFF = {res_entropyFF}")
print(f"res_entropyTT = {res_entropyTT}")
------------------------------------------------------------
Hierarchy level. --> Residues <--
------------------------------------------------------------
LYS1
VAL2
PHE3
GLY4
ARG5
CYS6
GLU7
LEU8
ALA9
ALA10
ALA11
MET12
LYS13
ARG14
HIS15
GLY16
LEU17
ASP18
ASN19
TYR20
ARG21
GLY22
TYR23
SER24
LEU25
GLY26
ASN27
TRP28
VAL29
CYS30
ALA31
ALA32
LYS33
PHE34
GLU35
SER36
ASN37
PHE38
ASN39
THR40
GLN41
ALA42
THR43
ASN44
ARG45
ASN46
THR47
ASP48
GLY49
SER50
THR51
ASP52
TYR53
GLY54
ILE55
LEU56
GLN57
ILE58
ASN59
SER60
ARG61
TRP62
TRP63
CYS64
ASN65
ASP66
GLY67
ARG68
THR69
PRO70
GLY71
SER72
ARG73
ASN74
LEU75
CYS76
ASN77
ILE78
PRO79
CYS80
SER81
ALA82
LEU83
LEU84
SER85
SER86
ASP87
ILE88
THR89
ALA90
SER91
VAL92
ASN93
CYS94
ALA95
LYS96
LYS97
ILE98
VAL99
SER100
ASP101
GLY102
ASN103
GLY104
MET105
ASN106
ALA107
TRP108
VAL109
ALA110
TRP111
ARG112
ASN113
ARG114
CYS115
LYS116
GLY117
THR118
ASP119
VAL120
GLN121
ALA122
TRP123
ILE124
ARG125
GLY126
CYS127
ARG128
LEU129
Total number of beads at the residue level = 129
Assigning Translation Axes @ residue level-> Done
Assigning Rotational Axes @ residue level->
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96 97 98 99 100
101 102 103 104 105
106 107 108 109 110
111 112 113 114 115
116 117 118 119 120
121 122 123 124 125
126 127 128 129
Done
Updating Local forces-> Done
Updating Local coordinates-> Done
Updating Local torques-> Done
Weighting forces and torques-> Done
Updating the submatrices ...
Finished updating submatrix FF
Finished updating submatrix TT
Done
Generating Quadrants-> Done
Diagonalizing-> Done
Changing the units of eigen values to SI units-> Done
Sorting spectrum in ascending order of frequencies-> Done
Entropy values:
FF Entropy (Residue level) : nan J/mol/K
TT Entropy (Residue level) : nan J/mol/K
res_entropyFF = nan
res_entropyTT = nan
/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/FunctionCollection/EntropyFunctions.py:47: RuntimeWarning: invalid value encountered in sqrt
return nmp.sqrt((arg_lambdas)/UAC.get_KT2J(arg_temper))/(2*nmp.pi)
/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/FunctionCollection/EntropyFunctions.py:59: RuntimeWarning: invalid value encountered in sqrt
afac = UAC.M2ANG * UAC.sqrtKG2AMU * nmp.divide(UAC.get_KT2J(arg_temper), nmp.sqrt(arg_lambdas))
United Atom Level¶
\(S^{transvib}_{UA} + S^{rovib}_{UA}\)
[7]:
UA_entropyFF, UA_entropyTT, res_df = EF.compute_entropy_UA_level_multiprocess(
arg_hostDataContainer = dataContainer,
arg_outFile = outfile,
arg_selector = selection_string,
arg_moutFile = moutFile,
arg_nmdFile = nmdFile,
arg_fScale = fScale,
arg_tScale = tScale,
arg_temper = temper,
arg_verbose = verbose,
arg_csv_out= csv_out,
arg_thread = thread
)
print(f"UA_entropyFF = {UA_entropyFF}")
print(f"UA_entropyTT = {UA_entropyTT}")
print("Per residue entropy:")
import pandas as pd
with pd.option_context('display.max_rows', None,
'display.max_columns', None,
'display.precision', 3,
):
print(res_df)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (15,15) -> (7, 7)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (24,24) -> (10, 10)
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A shape change has occured (27,27) -> (20, 20)
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A shape change has occured (15,15) -> (7, 7)
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A shape change has occured (42,42) -> (19, 19)
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A shape change has occured (21,21) -> (12, 12)
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A shape change has occured (24,24) -> (13, 13)
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A shape change has occured (36,36) -> (17, 17)
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A shape change has occured (21,21) -> (12, 12)
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A shape change has occured (33,33) -> (17, 17)
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A shape change has occured (12,12) -> (5, 5)
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A shape change has occured (15,15) -> (7, 7)
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A shape change has occured (12,12) -> (5, 5)
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A shape change has occured (15,15) -> (7, 7)
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A shape change has occured (18,18) -> (7, 7)
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A shape change has occured (30,30) -> (13, 13)
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A shape change has occured (12,12) -> (5, 5)
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A shape change has occured (24,24) -> (10, 10)
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A shape change has occured (33,33) -> (21, 21)
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A shape change has occured (24,24) -> (10, 10)
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A shape change has occured (21,21) -> (12, 12)
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A shape change has occured (24,24) -> (15, 15)
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A shape change has occured (42,42) -> (19, 19)
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A shape change has occured (24,24) -> (15, 15)
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A shape change has occured (18,18) -> (9, 9)
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A shape change has occured (24,24) -> (10, 10)
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A shape change has occured (18,18) -> (9, 9)
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A shape change has occured (18,18) -> (7, 7)
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A shape change has occured (18,18) -> (9, 9)
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A shape change has occured (18,18) -> (7, 7)
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A shape change has occured (24,24) -> (7, 7)
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A shape change has occured (15,15) -> (7, 7)
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A shape change has occured (24,24) -> (10, 10)
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A shape change has occured (12,12) -> (5, 5)
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A shape change has occured (24,24) -> (7, 7)
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A shape change has occured (24,24) -> (15, 15)
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A shape change has occured (27,27) -> (19, 19)
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A shape change has occured (24,24) -> (10, 10)
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A shape change has occured (12,12) -> (5, 5)
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A shape change has occured (21,21) -> (11, 11)
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A shape change has occured (21,21) -> (11, 11)
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A shape change has occured (27,27) -> (19, 19)
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A shape change has occured (24,24) -> (15, 15)
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A shape change has occured (18,18) -> (9, 9)
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A shape change has occured (24,24) -> (10, 10)
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A shape change has occured (21,21) -> (12, 12)
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A shape change has occured (21,21) -> (12, 12)
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A shape change has occured (15,15) -> (7, 7)
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A shape change has occured (15,15) -> (7, 7)
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A shape change has occured (21,21) -> (11, 11)
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Finished updating submatrix TT
A shape change has occured (18,18) -> (7, 7)
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A shape change has occured (24,24) -> (7, 7)
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A shape change has occured (42,42) -> (19, 19)
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A shape change has occured (42,42) -> (19, 19)
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Finished updating submatrix TT
A shape change has occured (21,21) -> (12, 12)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (33,33) -> (21, 21)
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A shape change has occured (27,27) -> (13, 13)
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A shape change has occured (27,27) -> (15, 15)
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Finished updating submatrix TT
A shape change has occured (33,33) -> (21, 21)
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A shape change has occured (15,15) -> (7, 7)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (24,24) -> (10, 10)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (42,42) -> (19, 19)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (33,33) -> (21, 21)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (18,18) -> (7, 7)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (24,24) -> (15, 15)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (27,27) -> (19, 19)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (33,33) -> (21, 21)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (12,12) -> (5, 5)
Finished updating submatrix FF
Finished updating submatrix TT
A shape change has occured (12,12) -> (5, 5)
RESNAME RESID FF_ENTROPY(J/mol/K) TT_ENTROPY(J/mol/K)
0 LYS 1 47.664564 20.505898
1 VAL 2 24.011823 21.313504
2 PHE 3 55.958434 10.193560
3 GLY 4 2.999624 3.759251
4 ARG 5 61.456708 17.730948
.. ... ... ... ...
124 ARG 125 63.140374 16.711839
125 GLY 126 2.895269 3.177767
126 CYS 127 17.202678 4.426629
127 ARG 128 53.673302 18.049308
128 LEU 129 42.255384 21.776413
[129 rows x 4 columns]
UA_entropyFF = 3963.009085087373
UA_entropyTT = 1482.9513921402554
Per residue entropy:
RESNAME RESID FF_ENTROPY(J/mol/K) TT_ENTROPY(J/mol/K)
0 LYS 1 47.665 20.506
1 VAL 2 24.012 21.314
2 PHE 3 55.958 10.194
3 GLY 4 3.000 3.759
4 ARG 5 61.457 17.731
5 CYS 6 16.617 4.608
6 GLU 7 40.213 6.854
7 LEU 8 30.511 22.836
8 ALA 9 9.147 9.448
9 ALA 10 8.473 9.005
10 ALA 11 9.669 11.628
11 MET 12 43.278 18.025
12 LYS 13 46.282 17.108
13 ARG 14 59.491 16.975
14 HIS 15 40.136 7.114
15 GLY 16 3.172 3.808
16 LEU 17 36.618 25.058
17 ASP 18 29.500 5.330
18 ASN 19 28.558 7.565
19 TYR 20 67.413 11.335
20 ARG 21 60.890 19.746
21 GLY 22 3.073 4.075
22 TYR 23 64.252 11.145
23 SER 24 16.112 5.778
24 LEU 25 33.514 22.676
25 GLY 26 3.979 3.685
26 ASN 27 29.926 8.110
27 TRP 28 85.491 12.250
28 VAL 29 25.992 19.532
29 CYS 30 17.641 4.288
30 ALA 31 9.177 10.248
31 ALA 32 7.694 11.034
32 LYS 33 40.827 16.918
33 PHE 34 49.631 8.741
34 GLU 35 35.417 4.892
35 SER 36 15.259 5.150
36 ASN 37 28.803 7.545
37 PHE 38 46.906 10.150
38 ASN 39 30.360 8.962
39 THR 40 25.959 13.927
40 GLN 41 37.043 11.295
41 ALA 42 9.097 9.656
42 THR 43 26.935 11.843
43 ASN 44 31.399 8.968
44 ARG 45 55.807 17.431
45 ASN 46 27.882 7.341
46 THR 47 24.190 11.782
47 ASP 48 27.283 4.726
48 GLY 49 2.713 4.136
49 SER 50 14.932 6.038
50 THR 51 24.794 11.252
51 ASP 52 30.160 3.031
52 TYR 53 62.321 8.692
53 GLY 54 3.338 3.315
54 ILE 55 36.257 24.304
55 LEU 56 33.649 20.504
56 GLN 57 40.068 13.830
57 ILE 58 35.351 23.956
58 ASN 59 34.133 7.317
59 SER 60 16.537 6.391
60 ARG 61 60.919 17.611
61 TRP 62 72.961 11.535
62 TRP 63 82.282 11.660
63 CYS 64 16.232 5.647
64 ASN 65 31.015 8.000
65 ASP 66 30.281 4.036
66 GLY 67 3.565 4.403
67 ARG 68 55.927 19.637
68 THR 69 24.661 12.365
69 PRO 70 17.745 8.285
70 GLY 71 2.506 3.780
71 SER 72 16.323 6.312
72 ARG 73 62.589 19.218
73 ASN 74 32.753 8.413
74 LEU 75 34.744 24.451
75 CYS 76 17.673 3.596
76 ASN 77 28.534 7.736
77 ILE 78 31.988 22.941
78 PRO 79 18.184 9.285
79 CYS 80 17.740 3.788
80 SER 81 15.497 5.656
81 ALA 82 8.700 10.753
82 LEU 83 33.247 21.425
83 LEU 84 33.519 22.381
84 SER 85 16.122 6.542
85 SER 86 16.735 6.222
86 ASP 87 28.866 4.817
87 ILE 88 35.424 24.169
88 THR 89 28.028 12.273
89 ALA 90 8.834 12.524
90 SER 91 18.020 6.087
91 VAL 92 25.306 18.856
92 ASN 93 28.827 6.558
93 CYS 94 17.726 4.563
94 ALA 95 8.972 10.692
95 LYS 96 43.503 21.195
96 LYS 97 41.549 17.780
97 ILE 98 34.466 22.540
98 VAL 99 24.460 19.535
99 SER 100 14.412 4.680
100 ASP 101 29.641 5.317
101 GLY 102 3.245 4.314
102 ASN 103 29.878 7.846
103 GLY 104 3.379 3.605
104 MET 105 41.603 18.059
105 ASN 106 32.244 6.004
106 ALA 107 7.905 12.311
107 TRP 108 67.997 11.805
108 VAL 109 27.117 20.986
109 ALA 110 9.354 9.803
110 TRP 111 83.529 12.350
111 ARG 112 64.911 18.844
112 ASN 113 28.345 7.407
113 ARG 114 57.635 17.376
114 CYS 115 15.748 2.943
115 LYS 116 40.714 17.680
116 GLY 117 2.618 2.423
117 THR 118 25.468 13.182
118 ASP 119 28.226 4.655
119 VAL 120 25.895 20.559
120 GLN 121 38.428 10.389
121 ALA 122 8.764 10.153
122 TRP 123 71.200 12.010
123 ILE 124 33.199 21.979
124 ARG 125 63.140 16.712
125 GLY 126 2.895 3.178
126 CYS 127 17.203 4.427
127 ARG 128 53.673 18.049
128 LEU 129 42.255 21.776
Topographical entropy¶
\(S^{topo}_{UA}\)
[8]:
result_topo_BB = EF.compute_topographical_entropy0_BB(
arg_hostDataContainer = dataContainer,
arg_selector = selection_string,
arg_outFile = outfile,
arg_verbose = verbose
)
print(f"result_topo_BB = {result_topo_BB}")
------------------------------------------------------------
Topographical entropy of BB dihedrals
computed using the pLogp formalism
------------------------------------------------------------
Found a total of 886 BB dihedrals.
Dihedral 143 145 147 153 : -0.0000 ( 10)
Dihedral 1136 1151 1153 1155 : -0.0000 (-10000)
Dihedral 650 660 662 664 : -0.0000 (-10000)
Dihedral 1312 1311 1313 1315 : -0.0000 (-10000)
Dihedral 1397 1399 1405 1407 : 2.0939 ( 94)
Dihedral 67 69 89 91 : 0.4618 ( 5)
Dihedral 1073 1064 1065 1076 : -0.0000 ( 70)
Dihedral 1824 1832 1830 1831 : -0.0000 (-10000)
Dihedral 1009 1017 1019 1021 : -0.0000 (-10000)
Dihedral 153 155 157 159 : -0.0000 ( 11)
Dihedral 383 398 400 402 : -0.0000 (-10000)
Dihedral 1064 1065 1076 1078 : 2.4983 ( 70)
Dihedral 537 535 546 548 : 5.7301 ( 35)
Dihedral 636 638 640 646 : 0.8087 ( 42)
Dihedral 758 760 770 772 : -0.0000 ( 51)
Dihedral 1369 1381 1383 1385 : -0.0000 (-10000)
Dihedral 40 42 58 60 : -0.0000 ( 3)
Dihedral 1152 1151 1153 1155 : -0.0000 (-10000)
Dihedral 1301 1303 1311 1313 : -0.0000 ( 87)
Dihedral 463 471 469 470 : -0.0000 (-10000)
Dihedral 680 678 698 700 : 0.4618 ( 45)
Dihedral 1218 1220 1222 1224 : -0.0000 ( 81)
Dihedral 1405 1407 1409 1415 : -0.0000 ( 95)
Dihedral 770 772 774 782 : -0.0000 ( 52)
Dihedral 370 372 379 381 : -0.0000 ( 24)
Dihedral 120 118 133 135 : 1.8735 ( 8)
Dihedral 1614 1628 1626 1627 : -0.0000 (-10000)
Dihedral 760 770 772 774 : -0.0000 (-10000)
Dihedral 1260 1262 1277 1279 : -0.0000 ( 84)
Dihedral 1199 1197 1208 1210 : -0.0000 ( 79)
Dihedral 353 351 368 370 : 0.8087 ( 23)
Dihedral 99 101 103 105 : -0.0000 ( 7)
Dihedral 1662 1664 1684 1686 : 4.0199 ( 112)
Dihedral 1824 1830 1832 1834 : -0.0000 (-10000)
Dihedral 1939 1938 1940 1942 : -0.0000 (-10000)
Dihedral 411 409 419 421 : 3.3461 ( 27)
Dihedral 561 571 573 575 : -0.0000 (-10000)
Dihedral 1212 1220 1218 1219 : -0.0000 (-10000)
Dihedral 517 515 531 533 : 4.9082 ( 34)
Dihedral 571 573 575 591 : 3.4931 ( 38)
Dihedral 983 985 991 993 : -0.0000 ( 64)
Dihedral 548 550 557 559 : 5.3651 ( 36)
Dihedral 1179 1194 1196 1205 : -0.0000 (-10000)
Dihedral 561 573 571 572 : -0.0000 (-10000)
Dihedral 169 167 180 182 : 5.4624 ( 12)
Dihedral 285 295 297 299 : -0.0000 (-10000)
Dihedral 1258 1260 1262 1277 : -0.0000 ( 84)
Dihedral 997 995 1005 1007 : -0.0000 ( 65)
Dihedral 153 155 157 163 : -0.0000 ( 11)
Dihedral 1153 1155 1161 1163 : -0.0000 ( 76)
Dihedral 605 607 609 619 : -0.0000 ( 40)
Dihedral 745 747 749 751 : 1.3859 ( 50)
Dihedral 746 745 747 749 : -0.0000 (-10000)
Dihedral 1762 1761 1763 1765 : -0.0000 (-10000)
Dihedral 24 26 38 40 : -0.0000 ( 2)
Dihedral 898 900 902 904 : -0.0000 ( 60)
Dihedral 1179 1196 1194 1195 : -0.0000 (-10000)
Dihedral 1218 1220 1222 1229 : -0.0000 ( 81)
Dihedral 1017 1019 1021 1024 : -0.0000 ( 67)
Dihedral 1879 1877 1897 1899 : -0.0000 ( 125)
Dihedral 1233 1241 1239 1240 : -0.0000 (-10000)
Dihedral 1277 1279 1281 1283 : 0.4618 ( 85)
Dihedral 1305 1303 1311 1313 : -0.0000 ( 87)
Dihedral 1938 1940 1942 1944 : 1.3859 ( 129)
Dihedral 1208 1210 1212 1218 : -0.0000 ( 80)
Dihedral 271 273 281 283 : 5.5457 ( 18)
Dihedral 660 662 664 666 : 5.3651 ( 44)
Dihedral 1132 1134 1136 1138 : -0.0000 ( 75)
Dihedral 1439 1441 1459 1461 : 4.5590 ( 97)
Dihedral 443 445 447 459 : -0.0000 ( 29)
Dihedral 1443 1441 1459 1461 : 5.2534 ( 97)
Dihedral 1095 1094 1096 1098 : -0.0000 (-10000)
Dihedral 1916 1918 1938 1940 : 4.3579 ( 128)
Dihedral 546 548 550 552 : 5.6151 ( 36)
Dihedral 664 676 674 675 : -0.0000 (-10000)
Dihedral 137 145 143 144 : -0.0000 (-10000)
Dihedral 1906 1908 1914 1916 : -0.0000 ( 127)
Dihedral 829 831 833 848 : -0.0000 ( 56)
Dihedral 1005 1007 1009 1017 : -0.0000 ( 66)
Dihedral 471 473 479 481 : 3.1922 ( 31)
Dihedral 981 983 985 991 : 2.0939 ( 64)
Dihedral 1688 1698 1700 1702 : -0.0000 (-10000)
Dihedral 573 575 591 593 : -0.0000 ( 38)
Dihedral 483 491 489 490 : -0.0000 (-10000)
Dihedral 143 145 147 149 : -0.0000 ( 10)
Dihedral 405 407 409 419 : -0.0000 ( 27)
Dihedral 62 65 67 69 : -0.0000 (-10000)
Dihedral 963 961 981 983 : 3.4931 ( 63)
Dihedral 133 135 137 139 : -0.0000 ( 9)
Dihedral 182 184 202 204 : 2.4983 ( 13)
Dihedral 1722 1724 1726 1728 : 0.8087 ( 115)
Dihedral 1830 1832 1834 1836 : -0.0000 ( 123)
Dihedral 1908 1914 1916 1918 : -0.0000 (-10000)
Dihedral 1834 1856 1854 1855 : -0.0000 (-10000)
Dihedral 913 935 933 934 : -0.0000 (-10000)
Dihedral 961 983 981 982 : -0.0000 (-10000)
Dihedral 664 674 676 678 : -0.0000 (-10000)
Dihedral 1240 1239 1241 1243 : -0.0000 (-10000)
Dihedral 1736 1754 1756 1758 : -0.0000 (-10000)
Dihedral 702 712 714 716 : -0.0000 (-10000)
Dihedral 1194 1197 1196 1205 : -0.0000 ( 79)
Dihedral 144 143 145 147 : -0.0000 (-10000)
Dihedral 1120 1122 1132 1134 : -0.0000 ( 74)
Dihedral 1821 1820 1822 1824 : -0.0000 (-10000)
Dihedral 1586 1588 1590 1610 : -0.0000 ( 108)
Dihedral 1179 1194 1196 1197 : -0.0000 (-10000)
Dihedral 89 91 93 95 : -0.0000 ( 6)
Dihedral 718 716 726 728 : 1.8735 ( 47)
Dihedral 409 421 419 420 : -0.0000 (-10000)
Dihedral 958 957 959 961 : -0.0000 (-10000)
Dihedral 854 852 865 867 : 2.8621 ( 57)
Dihedral 163 165 167 169 : -0.0000 ( 12)
Dihedral 1545 1547 1549 1551 : -0.0000 ( 105)
Dihedral 256 254 269 271 : 0.8087 ( 17)
Dihedral 480 479 481 483 : -0.0000 (-10000)
Dihedral 320 340 342 344 : -0.0000 (-10000)
Dihedral 105 103 114 116 : 2.0939 ( 7)
Dihedral 1858 1875 1873 1874 : -0.0000 (-10000)
Dihedral 1233 1239 1241 1243 : -0.0000 (-10000)
Dihedral 934 933 935 937 : -0.0000 (-10000)
Dihedral 1638 1640 1660 1662 : 3.1922 ( 111)
Dihedral 852 865 867 869 : -0.0000 (-10000)
Dihedral 1417 1419 1437 1439 : 3.1922 ( 96)
Dihedral 902 911 909 910 : -0.0000 (-10000)
Dihedral 65 67 69 71 : -0.0000 ( 5)
Dihedral 1831 1830 1832 1834 : -0.0000 (-10000)
Dihedral 833 848 850 852 : -0.0000 (-10000)
Dihedral 287 285 295 297 : 0.4618 ( 19)
Dihedral 347 349 351 353 : -0.0000 ( 23)
Dihedral 425 423 443 445 : 5.4155 ( 28)
Dihedral 42 58 60 62 : -0.0000 (-10000)
Dihedral 1052 1062 1064 1065 : -0.0000 (-10000)
Dihedral 1610 1612 1614 1616 : -0.0000 ( 109)
Dihedral 1592 1590 1610 1612 : -0.0000 ( 108)
Dihedral 347 349 351 368 : -0.0000 ( 23)
Dihedral 1642 1640 1660 1662 : 4.3579 ( 111)
Dihedral 1241 1243 1258 1260 : 2.4983 ( 83)
Dihedral 164 163 165 167 : -0.0000 (-10000)
Dihedral 1860 1858 1873 1875 : -0.0000 ( 124)
Dihedral 782 784 786 788 : -0.0000 ( 53)
Dihedral 716 726 728 730 : -0.0000 (-10000)
Dihedral 1330 1332 1334 1336 : -0.0000 ( 89)
Dihedral 368 370 372 379 : -0.0000 ( 24)
Dihedral 473 481 479 480 : -0.0000 (-10000)
Dihedral 1336 1334 1344 1346 : 2.6848 ( 89)
Dihedral 295 297 299 316 : -0.0000 ( 20)
Dihedral 1539 1538 1540 1542 : 0.4618 (-10000)
Dihedral 1162 1161 1163 1165 : -0.0000 (-10000)
Dihedral 351 368 370 372 : -0.0000 (-10000)
Dihedral 652 650 660 662 : 1.3859 ( 43)
Dihedral 1877 1897 1899 1901 : -0.0000 (-10000)
Dihedral 1460 1459 1461 1463 : -0.0000 (-10000)
Dihedral 747 749 756 758 : -0.0000 ( 50)
Dihedral 1873 1875 1877 1897 : -0.0000 ( 125)
Dihedral 157 165 163 164 : -0.0000 (-10000)
Dihedral 157 163 165 167 : -0.0000 (-10000)
Dihedral 513 515 531 533 : 5.3111 ( 34)
Dihedral 776 774 782 784 : -0.0000 ( 52)
Dihedral 1611 1610 1612 1614 : -0.0000 (-10000)
Dihedral 885 884 886 888 : -0.0000 (-10000)
Dihedral 849 848 850 852 : -0.0000 (-10000)
Dihedral 937 959 957 958 : -0.0000 (-10000)
Dihedral 850 852 865 867 : 0.8087 ( 57)
Dihedral 1732 1734 1736 1738 : 3.6337 ( 116)
Dihedral 1176 1175 1177 1179 : -0.0000 (-10000)
Dihedral 985 993 991 992 : -0.0000 (-10000)
Dihedral 1175 1177 1179 1181 : 5.5457 ( 78)
Dihedral 1067 1065 1076 1078 : 3.1922 ( 70)
Dihedral 805 807 810 812 : -0.0000 ( 54)
Dihedral 1897 1899 1901 1904 : 0.4618 ( 126)
Dihedral 254 271 269 270 : -0.0000 (-10000)
Dihedral 1299 1301 1303 1311 : 0.4618 ( 87)
Dihedral 1660 1662 1664 1666 : -0.0000 ( 112)
Dihedral 756 758 760 762 : 1.8735 ( 51)
Dihedral 1518 1517 1519 1521 : 0.4618 (-10000)
Dihedral 1224 1222 1229 1231 : 3.0310 ( 81)
Dihedral 349 351 368 370 : 0.8087 ( 23)
Dihedral 902 909 911 913 : -0.0000 (-10000)
Dihedral 1177 1179 1194 1196 : -0.0000 ( 78)
Dihedral 959 961 981 983 : 3.8968 ( 63)
Dihedral 1089 1087 1094 1096 : 3.6337 ( 72)
Dihedral 607 609 619 621 : 5.6448 ( 40)
Dihedral 473 479 481 483 : -0.0000 (-10000)
Dihedral 511 513 515 531 : -0.0000 ( 34)
Dihedral 1777 1779 1787 1789 : 3.8968 ( 119)
Dihedral 385 383 398 400 : 5.7301 ( 25)
Dihedral 557 559 561 571 : 1.3859 ( 37)
Dihedral 625 623 636 638 : 0.8087 ( 41)
Dihedral 1085 1087 1094 1096 : 3.6337 ( 72)
Dihedral 421 423 443 445 : 5.3651 ( 28)
Dihedral 772 774 782 784 : -0.0000 ( 52)
Dihedral 1024 1026 1028 1030 : 4.4608 ( 68)
Dihedral 700 702 712 714 : -0.0000 ( 46)
Dihedral 1765 1775 1777 1779 : -0.0000 (-10000)
Dihedral 1235 1233 1239 1241 : 3.6337 ( 82)
Dihedral 1576 1578 1580 1582 : -0.0000 ( 107)
Dihedral 1395 1397 1399 1401 : -0.0000 ( 94)
Dihedral 1637 1636 1638 1640 : -0.0000 (-10000)
Dihedral 1855 1854 1856 1858 : -0.0000 (-10000)
Dihedral 1905 1904 1906 1908 : -0.0000 (-10000)
Dihedral 1080 1083 1085 1087 : -0.0000 (-10000)
Dihedral 1157 1155 1161 1163 : -0.0000 ( 76)
Dihedral 116 118 133 135 : 1.6384 ( 8)
Dihedral 1568 1566 1576 1578 : -0.0000 ( 106)
Dihedral 676 678 698 700 : -0.0000 ( 45)
Dihedral 270 269 271 273 : -0.0000 (-10000)
Dihedral 1222 1231 1229 1230 : -0.0000 (-10000)
Dihedral 592 591 593 595 : -0.0000 (-10000)
Dihedral 623 638 636 637 : -0.0000 (-10000)
Dihedral 1262 1279 1277 1278 : -0.0000 (-10000)
Dihedral 103 114 116 118 : -0.0000 (-10000)
Dihedral 1259 1258 1260 1262 : -0.0000 (-10000)
Dihedral 591 593 595 597 : -0.0000 ( 39)
Dihedral 230 243 245 247 : -0.0000 (-10000)
Dihedral 712 714 716 718 : -0.0000 ( 47)
Dihedral 1317 1315 1330 1332 : -0.0000 ( 88)
Dihedral 400 402 405 407 : 3.4931 ( 26)
Dihedral 591 593 595 605 : -0.0000 ( 39)
Dihedral 1910 1908 1914 1916 : -0.0000 ( 127)
Dihedral 1545 1547 1549 1562 : -0.0000 ( 105)
Dihedral 575 591 593 595 : -0.0000 (-10000)
Dihedral 90 89 91 93 : -0.0000 (-10000)
Dihedral 550 559 557 558 : -0.0000 (-10000)
Dihedral 619 621 623 636 : -0.0000 ( 41)
Dihedral 95 93 99 101 : 5.0579 ( 6)
Dihedral 399 398 400 402 : -0.0000 (-10000)
Dihedral 1874 1873 1875 1877 : -0.0000 (-10000)
Dihedral 1832 1834 1854 1856 : 1.6384 ( 123)
Dihedral 1395 1397 1399 1405 : -0.0000 ( 94)
Dihedral 1588 1590 1610 1612 : -0.0000 ( 108)
Dihedral 595 605 607 609 : -0.0000 (-10000)
Dihedral 732 730 738 740 : 3.8968 ( 48)
Dihedral 1765 1777 1775 1776 : -0.0000 (-10000)
Dihedral 1024 1026 1028 1048 : 4.1376 ( 68)
Dihedral 1820 1822 1824 1830 : -0.0000 ( 122)
Dihedral 459 461 463 469 : 0.4618 ( 30)
Dihedral 1354 1356 1358 1360 : -0.0000 ( 91)
Dihedral 379 381 383 385 : 0.4618 ( 25)
Dihedral 531 533 535 546 : -0.0000 ( 35)
Dihedral 463 469 471 473 : -0.0000 (-10000)
Dihedral 884 886 888 898 : -0.0000 ( 59)
Dihedral 147 155 153 154 : -0.0000 (-10000)
Dihedral 1509 1517 1519 1521 : -0.0000 (-10000)
Dihedral 1411 1409 1415 1417 : 5.7301 ( 95)
Dihedral 811 810 812 814 : -0.0000 (-10000)
Dihedral 1494 1496 1498 1500 : -0.0000 ( 100)
Dihedral 26 38 40 42 : -0.0000 (-10000)
Dihedral 783 782 784 786 : -0.0000 (-10000)
Dihedral 660 662 664 674 : 4.5590 ( 44)
Dihedral 423 443 445 447 : -0.0000 (-10000)
Dihedral 1791 1805 1803 1804 : -0.0000 (-10000)
Dihedral 1098 1118 1120 1122 : -0.0000 (-10000)
Dihedral 281 283 285 287 : 0.4618 ( 19)
Dihedral 1303 1311 1313 1315 : -0.0000 (-10000)
Dihedral 619 621 623 625 : -0.0000 ( 41)
Dihedral 1580 1586 1588 1590 : -0.0000 (-10000)
Dihedral 4 22 24 26 : -0.0000 (-10000)
Dihedral 1938 1940 1942 1957 : 0.4618 ( 129)
Dihedral 714 716 726 728 : 3.0310 ( 47)
Dihedral 867 869 884 886 : -0.0000 ( 58)
Dihedral 1836 1834 1854 1856 : 0.8087 ( 123)
Dihedral 1346 1348 1354 1356 : 4.0199 ( 90)
Dihedral 1419 1439 1437 1438 : -0.0000 (-10000)
Dihedral 1311 1313 1315 1317 : -0.0000 ( 88)
Dihedral 1494 1496 1498 1505 : -0.0000 ( 100)
Dihedral 1587 1586 1588 1590 : -0.0000 (-10000)
Dihedral 447 461 459 460 : -0.0000 (-10000)
Dihedral 1195 1194 1196 1197 : -0.0000 (-10000)
Dihedral 515 531 533 535 : -0.0000 (-10000)
Dihedral 1350 1348 1354 1356 : 4.4608 ( 90)
Dihedral 637 636 638 640 : -0.0000 (-10000)
Dihedral 341 340 342 344 : -0.0000 (-10000)
Dihedral 39 38 40 42 : -0.0000 (-10000)
Dihedral 1822 1824 1830 1832 : 5.6941 ( 122)
Dihedral 114 116 118 120 : -0.0000 ( 8)
Dihedral 899 898 900 902 : -0.0000 (-10000)
Dihedral 995 1005 1007 1009 : -0.0000 (-10000)
Dihedral 756 758 760 770 : 0.4618 ( 51)
Dihedral 1578 1580 1586 1588 : 4.0199 ( 107)
Dihedral 167 182 180 181 : -0.0000 (-10000)
Dihedral 66 65 67 69 : -0.0000 (-10000)
Dihedral 1005 1007 1009 1011 : 0.8087 ( 66)
Dihedral 1100 1098 1118 1120 : 5.7137 ( 73)
Dihedral 493 511 513 515 : -0.0000 (-10000)
Dihedral 118 135 133 134 : -0.0000 (-10000)
Dihedral 1210 1212 1218 1220 : 3.3461 ( 80)
Dihedral 515 533 531 532 : -0.0000 (-10000)
Dihedral 814 831 829 830 : -0.0000 (-10000)
Dihedral 1505 1507 1509 1511 : -0.0000 ( 101)
Dihedral 1820 1822 1824 1826 : -0.0000 ( 122)
Dihedral 1482 1496 1494 1495 : -0.0000 (-10000)
Dihedral 1576 1578 1580 1586 : -0.0000 ( 107)
Dihedral 620 619 621 623 : -0.0000 (-10000)
Dihedral 1278 1277 1279 1281 : -0.0000 (-10000)
Dihedral 1775 1777 1779 1787 : -0.0000 ( 119)
Dihedral 713 712 714 716 : -0.0000 (-10000)
Dihedral 1908 1916 1914 1915 : -0.0000 (-10000)
Dihedral 898 900 902 909 : -0.0000 ( 60)
Dihedral 163 165 167 180 : -0.0000 ( 12)
Dihedral 1281 1290 1288 1289 : -0.0000 (-10000)
Dihedral 987 985 991 993 : -0.0000 ( 64)
Dihedral 1331 1330 1332 1334 : -0.0000 (-10000)
Dihedral 786 805 803 804 : -0.0000 (-10000)
Dihedral 1459 1461 1463 1478 : -0.0000 ( 98)
Dihedral 869 886 884 885 : -0.0000 (-10000)
Dihedral 1509 1519 1517 1518 : -0.0000 (-10000)
Dihedral 552 550 557 559 : 4.3579 ( 36)
Dihedral 1163 1165 1175 1177 : 1.8735 ( 77)
Dihedral 1334 1346 1344 1345 : -0.0000 (-10000)
Dihedral 1366 1365 1367 1369 : -0.0000 (-10000)
Dihedral 227 226 228 230 : -0.0000 (-10000)
Dihedral 419 421 423 425 : -0.0000 ( 28)
Dihedral 1826 1824 1830 1832 : 5.5058 ( 122)
Dihedral 1345 1344 1346 1348 : -0.0000 (-10000)
Dihedral 1194 1196 1197 1199 : -0.0000 ( 79)
Dihedral 1292 1301 1299 1300 : -0.0000 (-10000)
Dihedral 865 867 869 871 : -0.0000 ( 58)
Dihedral 1076 1078 1080 1083 : 1.3859 ( 71)
Dihedral 1437 1439 1441 1443 : -0.0000 ( 97)
Dihedral 1465 1463 1478 1480 : 3.4931 ( 98)
Dihedral 1208 1210 1212 1214 : -0.0000 ( 80)
Dihedral 1804 1803 1805 1807 : -0.0000 (-10000)
Dihedral 771 770 772 774 : 0.4618 (-10000)
Dihedral 1688 1700 1698 1699 : -0.0000 (-10000)
Dihedral 611 609 619 621 : 5.6711 ( 40)
Dihedral 1733 1732 1734 1736 : 2.3017 (-10000)
Dihedral 1199 1197 1196 1205 : -0.0000 ( 79)
Dihedral 1904 1906 1908 1914 : -0.0000 ( 127)
Dihedral 1898 1897 1899 1901 : -0.0000 (-10000)
Dihedral 575 593 591 592 : -0.0000 (-10000)
Dihedral 1566 1576 1578 1580 : -0.0000 (-10000)
Dihedral 1438 1437 1439 1441 : -0.0000 (-10000)
Dihedral 254 269 271 273 : -0.0000 (-10000)
Dihedral 483 489 491 493 : -0.0000 (-10000)
Dihedral 1507 1509 1517 1519 : 4.6528 ( 101)
Dihedral 1755 1754 1756 1758 : -0.0000 (-10000)
Dihedral 134 133 135 137 : -0.0000 (-10000)
Dihedral 646 648 650 652 : 5.1920 ( 43)
Dihedral 1779 1789 1787 1788 : -0.0000 (-10000)
Dihedral 1419 1437 1439 1441 : -0.0000 (-10000)
Dihedral 1726 1734 1732 1733 : -0.0000 (-10000)
Dihedral 888 898 900 902 : -0.0000 (-10000)
Dihedral 1856 1858 1873 1875 : 0.4618 ( 124)
Dihedral 1062 1065 1064 1073 : -0.0000 ( 70)
Dihedral 1019 1021 1024 1026 : 3.3461 ( 67)
Dihedral 1463 1478 1480 1482 : -0.0000 (-10000)
Dihedral 1776 1775 1777 1779 : -0.0000 (-10000)
Dihedral 935 937 957 959 : -0.0000 ( 62)
Dihedral 1230 1229 1231 1233 : -0.0000 (-10000)
Dihedral 348 347 349 351 : -0.0000 (-10000)
Dihedral 1155 1163 1161 1162 : -0.0000 (-10000)
Dihedral 1288 1290 1292 1299 : -0.0000 ( 86)
Dihedral 1564 1566 1576 1578 : 0.4618 ( 106)
Dihedral 595 607 605 606 : -0.0000 (-10000)
Dihedral 447 459 461 463 : -0.0000 (-10000)
Dihedral 1209 1208 1210 1212 : -0.0000 (-10000)
Dihedral 118 133 135 137 : -0.0000 (-10000)
Dihedral 1049 1048 1050 1052 : -0.0000 (-10000)
Dihedral 281 283 285 295 : 5.0579 ( 19)
Dihedral 593 595 605 607 : -0.0000 ( 39)
Dihedral 58 60 62 65 : -0.0000 ( 4)
Dihedral 1262 1277 1279 1281 : -0.0000 (-10000)
Dihedral 1614 1626 1628 1630 : -0.0000 (-10000)
Dihedral 909 911 913 933 : -0.0000 ( 61)
Dihedral 1698 1700 1702 1704 : 0.8087 ( 114)
Dihedral 69 91 89 90 : -0.0000 (-10000)
Dihedral 38 40 42 44 : -0.0000 ( 3)
Dihedral 609 621 619 620 : -0.0000 (-10000)
Dihedral 1383 1385 1395 1397 : 4.8272 ( 93)
Dihedral 1914 1916 1918 1920 : 0.4618 ( 128)
Dihedral 184 204 202 203 : -0.0000 (-10000)
Dihedral 114 116 118 133 : -0.0000 ( 8)
Dihedral 1122 1134 1132 1133 : -0.0000 (-10000)
Dihedral 1078 1080 1083 1085 : 0.4618 ( 71)
Dihedral 1407 1409 1415 1417 : 5.4155 ( 95)
Dihedral 647 646 648 650 : -0.0000 (-10000)
Dihedral 646 648 650 660 : 3.0310 ( 43)
Dihedral 1009 1019 1017 1018 : -0.0000 (-10000)
Dihedral 1133 1132 1134 1136 : -0.0000 (-10000)
Dihedral 208 206 226 228 : 5.7301 ( 14)
Dihedral 203 202 204 206 : -0.0000 (-10000)
Dihedral 532 531 533 535 : -0.0000 (-10000)
Dihedral 423 445 443 444 : -0.0000 (-10000)
Dihedral 1289 1288 1290 1292 : -0.0000 (-10000)
Dihedral 1011 1009 1017 1019 : 3.7682 ( 66)
Dihedral 99 101 103 114 : -0.0000 ( 7)
Dihedral 605 607 609 611 : -0.0000 ( 40)
Dihedral 803 805 807 810 : 1.1117 ( 54)
Dihedral 1700 1702 1722 1724 : 5.7530 ( 114)
Dihedral 1415 1417 1419 1437 : -0.0000 ( 96)
Dihedral 1381 1383 1385 1387 : -0.0000 ( 93)
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Dihedral 869 884 886 888 : 0.4618 (-10000)
Dihedral 1538 1540 1542 1545 : 0.4618 ( 104)
Dihedral 1726 1732 1734 1736 : -0.0000 (-10000)
Dihedral 1616 1614 1626 1628 : 5.6711 ( 109)
Dihedral 1803 1805 1807 1809 : -0.0000 ( 121)
Dihedral 1590 1610 1612 1614 : -0.0000 (-10000)
Dihedral 1854 1856 1858 1860 : 3.7682 ( 124)
Dihedral 1065 1076 1078 1080 : -0.0000 (-10000)
Dihedral 1063 1062 1064 1073 : -0.0000 (-10000)
Dihedral 485 483 489 491 : 4.9082 ( 32)
Dihedral 380 379 381 383 : -0.0000 (-10000)
Dihedral 406 405 407 409 : -0.0000 (-10000)
Dihedral 1080 1085 1083 1084 : -0.0000 (-10000)
Dihedral 1048 1050 1052 1054 : -0.0000 ( 69)
Dihedral 1754 1756 1758 1761 : -0.0000 ( 117)
Dihedral 1197 1210 1208 1209 : -0.0000 (-10000)
Dihedral 1854 1856 1858 1873 : 0.4618 ( 124)
Dihedral 749 758 756 757 : -0.0000 (-10000)
Dihedral 1732 1734 1736 1754 : 2.6848 ( 116)
Dihedral 807 812 810 811 : -0.0000 (-10000)
Dihedral 730 740 738 739 : -0.0000 (-10000)
Dihedral 1098 1120 1118 1119 : -0.0000 (-10000)
Dihedral 420 419 421 423 : -0.0000 (-10000)
Dihedral 1666 1664 1684 1686 : 3.7682 ( 112)
Dihedral 1358 1367 1365 1366 : -0.0000 (-10000)
Dihedral 1021 1026 1024 1025 : -0.0000 (-10000)
Dihedral 904 902 909 911 : 1.6384 ( 60)
Dihedral 1627 1626 1628 1630 : -0.0000 (-10000)
Dihedral 884 886 888 890 : -0.0000 ( 59)
Dihedral 23 22 24 26 : 0.4618 (-10000)
Dihedral 344 347 349 351 : -0.0000 (-10000)
Dihedral 900 902 909 911 : 2.0939 ( 60)
Dihedral 1087 1096 1094 1095 : -0.0000 (-10000)
Dihedral 1437 1439 1441 1459 : -0.0000 ( 97)
Dihedral 1661 1660 1662 1664 : -0.0000 (-10000)
Dihedral 1877 1899 1897 1898 : -0.0000 (-10000)
Dihedral 1519 1521 1524 1526 : 3.8968 ( 102)
Dihedral 835 833 848 850 : 0.4618 ( 56)
Dihedral 1365 1367 1369 1371 : -0.0000 ( 92)
Dihedral 1406 1405 1407 1409 : -0.0000 (-10000)
Dihedral 1151 1153 1155 1161 : -0.0000 ( 76)
Dihedral 1807 1820 1822 1824 : -0.0000 (-10000)
Dihedral 533 535 546 548 : 5.7595 ( 35)
Dihedral 1944 1942 1957 1959 : 6.3541 ( 129)
Dihedral 1728 1726 1732 1734 : 4.8272 ( 115)
Dihedral 1704 1702 1722 1724 : 5.7595 ( 114)
Dihedral 871 869 884 886 : -0.0000 ( 58)
Dihedral 250 252 254 269 : -0.0000 ( 17)
Dihedral 1094 1096 1098 1118 : -0.0000 ( 73)
Dihedral 702 714 712 713 : -0.0000 (-10000)
Dihedral 1155 1161 1163 1165 : -0.0000 (-10000)
Dihedral 1094 1096 1098 1100 : -0.0000 ( 73)
Dihedral 1834 1854 1856 1858 : -0.0000 (-10000)
Dihedral 678 700 698 699 : -0.0000 (-10000)
Dihedral 381 383 398 400 : 5.1920 ( 25)
Dihedral 749 756 758 760 : -0.0000 (-10000)
Dihedral 1421 1419 1437 1439 : 3.7682 ( 96)
Dihedral 1524 1526 1528 1538 : 0.8087 ( 103)
------------------------------------------------------------
Total BB Topog. Entropy : 728.871
------------------------------------------------------------
result_topo_BB = 728.8710286898638
[9]:
result_topo_SC = EF.compute_topographical_entropy0_SC(
arg_hostDataContainer = dataContainer,
arg_selector = selection_string,
arg_outFile = outfile,
arg_verbose = verbose
)
print(f"result_topo_SC = {result_topo_SC}")
------------------------------------------------------------
Topographical entropy of residue side chains
computed using all the dihedrals with pLogp formalism
------------------------------------------------------------
----------Working on resid : 1 (LYS)----------
Found 5 exclusive dihedrals in residue LYS
Dihedral 4 6 9 12 : -0.0000
Dihedral 9 12 15 18 : 0.8087
Dihedral 9 6 4 22 : 5.7137
Dihedral 6 9 12 15 : 5.6448
Dihedral 0 4 6 9 : 5.7301
Side Chain Topographical Entropy (LYS 1) : 17.8974
----------Working on resid : 2 (VAL)----------
Found 4 exclusive dihedrals in residue VAL
Dihedral 34 28 26 38 : 0.4618
Dihedral 24 26 28 34 : 0.4618
Dihedral 24 26 28 30 : -0.0000
Dihedral 30 28 26 38 : -0.0000
Side Chain Topographical Entropy (VAL 2) : 0.9237
----------Working on resid : 3 (PHE)----------
Found 11 exclusive dihedrals in residue PHE
Dihedral 47 48 52 56 : -0.0000
Dihedral 48 47 50 54 : -0.0000
Dihedral 47 50 54 56 : -0.0000
Dihedral 47 44 42 58 : -0.0000
Dihedral 48 52 56 54 : -0.0000
Dihedral 44 47 50 54 : -0.0000
Dihedral 40 42 44 47 : -0.0000
Dihedral 50 47 48 52 : -0.0000
Dihedral 44 47 50 48 : -0.0000
Dihedral 44 47 48 52 : -0.0000
Dihedral 50 54 56 52 : -0.0000
Side Chain Topographical Entropy (PHE 3) : 0.0000
----------Working on resid : 4 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 4) : 0.0000
----------Working on resid : 5 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 74 71 69 89 : -0.0000
Dihedral 77 80 82 83 : -0.0000
Dihedral 77 80 82 86 : -0.0000
Dihedral 67 69 71 74 : -0.0000
Dihedral 69 71 74 77 : 0.4618
Dihedral 71 74 77 80 : 2.4983
Dihedral 80 83 82 86 : -0.0000
Dihedral 74 77 80 82 : 2.2159
Side Chain Topographical Entropy (ARG 5) : 5.1760
----------Working on resid : 6 (CYS)----------
Found 3 exclusive dihedrals in residue CYS
Dihedral 91 93 95 98 : 0.4618
Dihedral 93 95 98 1913 : -0.0000
Dihedral 98 95 93 99 : -0.0000
Side Chain Topographical Entropy (CYS 6) : 0.4618
----------Working on resid : 7 (GLU)----------
Found 6 exclusive dihedrals in residue GLU
Dihedral 105 108 111 113 : 1.8735
Dihedral 103 105 108 111 : 1.3859
Dihedral 108 112 111 113 : -0.0000
Dihedral 108 105 103 114 : 2.0939
Dihedral 101 103 105 108 : 2.0939
Dihedral 105 108 111 112 : 1.8735
Side Chain Topographical Entropy (GLU 7) : 9.3207
----------Working on resid : 8 (LEU)----------
Found 4 exclusive dihedrals in residue LEU
Dihedral 116 118 120 123 : 0.4618
Dihedral 123 120 118 133 : -0.0000
Dihedral 118 120 123 125 : 1.3859
Dihedral 118 120 123 129 : 2.8621
Side Chain Topographical Entropy (LEU 8) : 4.7098
----------Working on resid : 9 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 9) : 0.0000
----------Working on resid : 10 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 10) : 0.0000
----------Working on resid : 11 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 11) : 0.0000
----------Working on resid : 12 (MET)----------
Found 4 exclusive dihedrals in residue MET
Dihedral 165 167 169 172 : -0.0000
Dihedral 172 169 167 180 : -0.0000
Dihedral 169 172 175 176 : -0.0000
Dihedral 167 169 172 175 : 1.6384
Side Chain Topographical Entropy (MET 12) : 1.6384
----------Working on resid : 13 (LYS)----------
Found 5 exclusive dihedrals in residue LYS
Dihedral 186 189 192 195 : -0.0000
Dihedral 184 186 189 192 : 2.0939
Dihedral 189 186 184 202 : 0.4618
Dihedral 182 184 186 189 : 0.8087
Dihedral 189 192 195 198 : 4.4608
Side Chain Topographical Entropy (LYS 13) : 7.8253
----------Working on resid : 14 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 204 206 208 211 : 0.8087
Dihedral 211 214 217 219 : 4.1376
Dihedral 208 211 214 217 : 1.6384
Dihedral 214 217 219 220 : -0.0000
Dihedral 217 220 219 223 : -0.0000
Dihedral 206 208 211 214 : -0.0000
Dihedral 214 217 219 223 : -0.0000
Dihedral 211 208 206 226 : 0.4618
Side Chain Topographical Entropy (ARG 14) : 7.0466
----------Working on resid : 15 (HIS)----------
Found 11 exclusive dihedrals in residue HIS
Dihedral 236 235 237 241 : -0.0000
Dihedral 237 235 236 239 : -0.0000
Dihedral 232 235 236 239 : -0.0000
Dihedral 230 232 235 236 : 3.2388
Dihedral 235 232 230 243 : -0.0000
Dihedral 228 230 232 235 : -0.0000
Dihedral 232 235 237 236 : -0.0000
Dihedral 235 237 241 239 : -0.0000
Dihedral 235 236 239 241 : -0.0000
Dihedral 236 239 241 237 : -0.0000
Dihedral 232 235 237 241 : -0.0000
Side Chain Topographical Entropy (HIS 15) : 3.2388
----------Working on resid : 16 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 16) : 0.0000
----------Working on resid : 17 (LEU)----------
Found 4 exclusive dihedrals in residue LEU
Dihedral 259 256 254 269 : -0.0000
Dihedral 252 254 256 259 : 0.4618
Dihedral 254 256 259 261 : 0.8087
Dihedral 254 256 259 265 : 1.2689
Side Chain Topographical Entropy (LEU 17) : 2.5395
----------Working on resid : 18 (ASP)----------
Found 5 exclusive dihedrals in residue ASP
Dihedral 278 275 273 281 : -0.0000
Dihedral 275 279 278 280 : -0.0000
Dihedral 273 275 278 279 : 0.9228
Dihedral 273 275 278 280 : 5.7432
Dihedral 271 273 275 278 : -0.0000
Side Chain Topographical Entropy (ASP 18) : 6.6660
----------Working on resid : 19 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 287 292 290 291 : -0.0000
Dihedral 290 287 285 295 : 5.2534
Dihedral 285 287 290 292 : 5.8745
Dihedral 285 287 290 291 : 6.3249
Dihedral 283 285 287 290 : 5.3111
Side Chain Topographical Entropy (ASN 19) : 22.7639
----------Working on resid : 20 (TYR)----------
Found 14 exclusive dihedrals in residue TYR
Dihedral 304 307 311 313 : -0.0000
Dihedral 307 311 313 309 : -0.0000
Dihedral 305 304 307 311 : -0.0000
Dihedral 301 304 305 309 : -0.0000
Dihedral 305 309 313 314 : -0.0000
Dihedral 309 311 313 314 : -0.0000
Dihedral 305 309 313 311 : -0.0000
Dihedral 304 305 309 313 : -0.0000
Dihedral 307 304 305 309 : -0.0000
Dihedral 297 299 301 304 : -0.0000
Dihedral 301 304 307 305 : -0.0000
Dihedral 301 304 307 311 : -0.0000
Dihedral 307 311 313 314 : -0.0000
Dihedral 304 301 299 316 : -0.0000
Side Chain Topographical Entropy (TYR 20) : 0.0000
----------Working on resid : 21 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 322 325 328 331 : 2.6848
Dihedral 318 320 322 325 : -0.0000
Dihedral 325 322 320 340 : -0.0000
Dihedral 320 322 325 328 : 1.1117
Dihedral 328 331 333 334 : -0.0000
Dihedral 331 334 333 337 : -0.0000
Dihedral 325 328 331 333 : 4.4608
Dihedral 328 331 333 337 : -0.0000
Side Chain Topographical Entropy (ARG 21) : 8.2573
----------Working on resid : 22 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 22) : 0.0000
----------Working on resid : 23 (TYR)----------
Found 14 exclusive dihedrals in residue TYR
Dihedral 359 356 357 361 : -0.0000
Dihedral 361 363 365 366 : -0.0000
Dihedral 357 356 359 363 : -0.0000
Dihedral 353 356 359 363 : -0.0000
Dihedral 359 363 365 366 : -0.0000
Dihedral 357 361 365 363 : -0.0000
Dihedral 357 361 365 366 : -0.0000
Dihedral 353 356 357 361 : -0.0000
Dihedral 353 356 359 357 : -0.0000
Dihedral 359 363 365 361 : -0.0000
Dihedral 356 353 351 368 : -0.0000
Dihedral 356 359 363 365 : -0.0000
Dihedral 349 351 353 356 : -0.0000
Dihedral 356 357 361 365 : -0.0000
Side Chain Topographical Entropy (TYR 23) : 0.0000
----------Working on resid : 24 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 370 372 374 377 : -0.0000
Dihedral 377 374 372 379 : -0.0000
Side Chain Topographical Entropy (SER 24) : 0.0000
----------Working on resid : 25 (LEU)----------
Found 4 exclusive dihedrals in residue LEU
Dihedral 383 385 388 390 : -0.0000
Dihedral 381 383 385 388 : 0.4618
Dihedral 388 385 383 398 : -0.0000
Dihedral 383 385 388 394 : -0.0000
Side Chain Topographical Entropy (LEU 25) : 0.4618
----------Working on resid : 26 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 26) : 0.0000
----------Working on resid : 27 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 409 411 414 416 : 4.4608
Dihedral 407 409 411 414 : -0.0000
Dihedral 411 416 414 415 : -0.0000
Dihedral 414 411 409 419 : -0.0000
Dihedral 409 411 414 415 : -0.0000
Side Chain Topographical Entropy (ASN 27) : 4.4608
----------Working on resid : 28 (TRP)----------
Found 24 exclusive dihedrals in residue TRP
Dihedral 431 434 437 441 : -0.0000
Dihedral 429 432 434 437 : -0.0000
Dihedral 435 431 434 437 : -0.0000
Dihedral 435 439 441 437 : -0.0000
Dihedral 431 435 439 441 : -0.0000
Dihedral 429 428 431 435 : -0.0000
Dihedral 425 428 431 429 : -0.0000
Dihedral 434 431 435 439 : -0.0000
Dihedral 428 431 434 432 : -0.0000
Dihedral 432 434 437 441 : -0.0000
Dihedral 428 431 434 437 : -0.0000
Dihedral 431 428 429 432 : -0.0000
Dihedral 425 428 429 432 : -0.0000
Dihedral 428 429 432 434 : -0.0000
Dihedral 429 432 434 431 : -0.0000
Dihedral 428 425 423 443 : -0.0000
Dihedral 428 431 435 439 : -0.0000
Dihedral 425 428 431 435 : -0.0000
Dihedral 425 428 431 434 : -0.0000
Dihedral 429 428 431 434 : -0.0000
Dihedral 434 437 441 439 : -0.0000
Dihedral 432 434 431 435 : -0.0000
Dihedral 423 425 428 429 : 5.7432
Dihedral 421 423 425 428 : -0.0000
Side Chain Topographical Entropy (TRP 28) : 5.7432
----------Working on resid : 29 (VAL)----------
Found 4 exclusive dihedrals in residue VAL
Dihedral 445 447 449 455 : -0.0000
Dihedral 445 447 449 451 : -0.0000
Dihedral 451 449 447 459 : -0.0000
Dihedral 455 449 447 459 : -0.0000
Side Chain Topographical Entropy (VAL 29) : 0.0000
----------Working on resid : 30 (CYS)----------
Found 3 exclusive dihedrals in residue CYS
Dihedral 463 465 468 1731 : -0.0000
Dihedral 468 465 463 469 : -0.0000
Dihedral 461 463 465 468 : -0.0000
Side Chain Topographical Entropy (CYS 30) : 0.0000
----------Working on resid : 31 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 31) : 0.0000
----------Working on resid : 32 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 32) : 0.0000
----------Working on resid : 33 (LYS)----------
Found 5 exclusive dihedrals in residue LYS
Dihedral 495 498 501 504 : 1.1117
Dihedral 491 493 495 498 : -0.0000
Dihedral 493 495 498 501 : -0.0000
Dihedral 498 501 504 507 : 0.4618
Dihedral 498 495 493 511 : -0.0000
Side Chain Topographical Entropy (LYS 33) : 1.5735
----------Working on resid : 34 (PHE)----------
Found 11 exclusive dihedrals in residue PHE
Dihedral 523 527 529 525 : -0.0000
Dihedral 523 520 521 525 : -0.0000
Dihedral 517 520 521 525 : -0.0000
Dihedral 517 520 523 521 : -0.0000
Dihedral 521 525 529 527 : -0.0000
Dihedral 520 517 515 531 : -0.0000
Dihedral 520 523 527 529 : -0.0000
Dihedral 521 520 523 527 : -0.0000
Dihedral 520 521 525 529 : -0.0000
Dihedral 517 520 523 527 : -0.0000
Dihedral 513 515 517 520 : -0.0000
Side Chain Topographical Entropy (PHE 34) : 0.0000
----------Working on resid : 35 (GLU)----------
Found 6 exclusive dihedrals in residue GLU
Dihedral 537 540 543 545 : 5.7595
Dihedral 537 540 543 544 : 7.3019
Dihedral 540 537 535 546 : -0.0000
Dihedral 533 535 537 540 : -0.0000
Dihedral 535 537 540 543 : -0.0000
Dihedral 540 544 543 545 : -0.0000
Side Chain Topographical Entropy (GLU 35) : 13.0614
----------Working on resid : 36 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 555 552 550 557 : -0.0000
Dihedral 548 550 552 555 : -0.0000
Side Chain Topographical Entropy (SER 36) : 0.0000
----------Working on resid : 37 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 563 568 566 567 : -0.0000
Dihedral 559 561 563 566 : 5.3111
Dihedral 561 563 566 567 : 3.3461
Dihedral 561 563 566 568 : 6.0514
Dihedral 566 563 561 571 : 3.8968
Side Chain Topographical Entropy (ASN 37) : 18.6054
----------Working on resid : 38 (PHE)----------
Found 11 exclusive dihedrals in residue PHE
Dihedral 583 587 589 585 : -0.0000
Dihedral 580 581 585 589 : -0.0000
Dihedral 573 575 577 580 : -0.0000
Dihedral 581 585 589 587 : -0.0000
Dihedral 577 580 581 585 : -0.0000
Dihedral 580 577 575 591 : -0.0000
Dihedral 580 583 587 589 : -0.0000
Dihedral 581 580 583 587 : -0.0000
Dihedral 577 580 583 581 : -0.0000
Dihedral 577 580 583 587 : -0.0000
Dihedral 583 580 581 585 : -0.0000
Side Chain Topographical Entropy (PHE 38) : 0.0000
----------Working on resid : 39 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 595 597 600 602 : 4.4608
Dihedral 600 597 595 605 : 1.3859
Dihedral 593 595 597 600 : 1.1117
Dihedral 597 602 600 601 : -0.0000
Dihedral 595 597 600 601 : 4.7421
Side Chain Topographical Entropy (ASN 39) : 11.7005
----------Working on resid : 40 (THR)----------
Found 4 exclusive dihedrals in residue THR
Dihedral 613 611 609 619 : -0.0000
Dihedral 607 609 611 615 : -0.0000
Dihedral 615 611 609 619 : -0.0000
Dihedral 607 609 611 613 : -0.0000
Side Chain Topographical Entropy (THR 40) : 0.0000
----------Working on resid : 41 (GLN)----------
Found 6 exclusive dihedrals in residue GLN
Dihedral 623 625 628 631 : -0.0000
Dihedral 625 628 631 633 : 8.0310
Dihedral 625 628 631 632 : 8.0868
Dihedral 621 623 625 628 : -0.0000
Dihedral 628 625 623 636 : -0.0000
Dihedral 628 633 631 632 : -0.0000
Side Chain Topographical Entropy (GLN 41) : 16.1178
----------Working on resid : 42 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 42) : 0.0000
----------Working on resid : 43 (THR)----------
Found 4 exclusive dihedrals in residue THR
Dihedral 648 650 652 654 : -0.0000
Dihedral 654 652 650 660 : -0.0000
Dihedral 656 652 650 660 : -0.0000
Dihedral 648 650 652 656 : -0.0000
Side Chain Topographical Entropy (THR 43) : 0.0000
----------Working on resid : 44 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 664 666 669 671 : 2.5498
Dihedral 662 664 666 669 : -0.0000
Dihedral 669 666 664 674 : 0.8087
Dihedral 666 671 669 670 : -0.0000
Dihedral 664 666 669 670 : 2.4875
Side Chain Topographical Entropy (ASN 44) : 5.8460
----------Working on resid : 45 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 686 689 691 692 : -0.0000
Dihedral 683 686 689 691 : 4.6928
Dihedral 686 689 691 695 : 0.4618
Dihedral 680 683 686 689 : 4.9850
Dihedral 678 680 683 686 : 5.6941
Dihedral 689 692 691 695 : -0.0000
Dihedral 683 680 678 698 : -0.0000
Dihedral 676 678 680 683 : -0.0000
Side Chain Topographical Entropy (ARG 45) : 15.8337
----------Working on resid : 46 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 702 704 707 709 : 5.5821
Dihedral 700 702 704 707 : 2.3017
Dihedral 707 704 702 712 : 3.0310
Dihedral 704 709 707 708 : -0.0000
Dihedral 702 704 707 708 : 6.2730
Side Chain Topographical Entropy (ASN 46) : 17.1878
----------Working on resid : 47 (THR)----------
Found 4 exclusive dihedrals in residue THR
Dihedral 720 718 716 726 : -0.0000
Dihedral 714 716 718 720 : -0.0000
Dihedral 722 718 716 726 : -0.0000
Dihedral 714 716 718 722 : -0.0000
Side Chain Topographical Entropy (THR 47) : 0.0000
----------Working on resid : 48 (ASP)----------
Found 5 exclusive dihedrals in residue ASP
Dihedral 730 732 735 737 : 3.6337
Dihedral 735 732 730 738 : 5.3111
Dihedral 732 736 735 737 : -0.0000
Dihedral 728 730 732 735 : 5.4624
Dihedral 730 732 735 736 : 4.9850
Side Chain Topographical Entropy (ASP 48) : 19.3922
----------Working on resid : 49 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 49) : 0.0000
----------Working on resid : 50 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 747 749 751 754 : -0.0000
Dihedral 754 751 749 756 : -0.0000
Side Chain Topographical Entropy (SER 50) : 0.0000
----------Working on resid : 51 (THR)----------
Found 4 exclusive dihedrals in residue THR
Dihedral 764 762 760 770 : 0.4618
Dihedral 758 760 762 766 : -0.0000
Dihedral 766 762 760 770 : 0.4618
Dihedral 758 760 762 764 : -0.0000
Side Chain Topographical Entropy (THR 51) : 0.9237
----------Working on resid : 52 (ASP)----------
Found 5 exclusive dihedrals in residue ASP
Dihedral 772 774 776 779 : -0.0000
Dihedral 776 780 779 781 : -0.0000
Dihedral 779 776 774 782 : -0.0000
Dihedral 774 776 779 780 : 5.7301
Dihedral 774 776 779 781 : -0.0000
Side Chain Topographical Entropy (ASP 52) : 5.7301
----------Working on resid : 53 (TYR)----------
Found 14 exclusive dihedrals in residue TYR
Dihedral 788 791 794 798 : -0.0000
Dihedral 791 788 786 803 : -0.0000
Dihedral 792 796 800 798 : -0.0000
Dihedral 792 791 794 798 : -0.0000
Dihedral 796 798 800 801 : -0.0000
Dihedral 791 794 798 800 : -0.0000
Dihedral 794 791 792 796 : -0.0000
Dihedral 788 791 792 796 : -0.0000
Dihedral 788 791 794 792 : -0.0000
Dihedral 794 798 800 796 : -0.0000
Dihedral 784 786 788 791 : -0.0000
Dihedral 791 792 796 800 : -0.0000
Dihedral 792 796 800 801 : -0.0000
Dihedral 794 798 800 801 : -0.0000
Side Chain Topographical Entropy (TYR 53) : 0.0000
----------Working on resid : 54 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 54) : 0.0000
----------Working on resid : 55 (ILE)----------
Found 6 exclusive dihedrals in residue ILE
Dihedral 821 816 814 829 : -0.0000
Dihedral 821 816 818 825 : 2.4983
Dihedral 812 814 816 821 : -0.0000
Dihedral 814 816 818 825 : 2.6848
Dihedral 818 816 814 829 : -0.0000
Dihedral 812 814 816 818 : -0.0000
Side Chain Topographical Entropy (ILE 55) : 5.1830
----------Working on resid : 56 (LEU)----------
Found 4 exclusive dihedrals in residue LEU
Dihedral 838 835 833 848 : -0.0000
Dihedral 833 835 838 840 : -0.0000
Dihedral 831 833 835 838 : -0.0000
Dihedral 833 835 838 844 : -0.0000
Side Chain Topographical Entropy (LEU 56) : 0.0000
----------Working on resid : 57 (GLN)----------
Found 6 exclusive dihedrals in residue GLN
Dihedral 854 857 860 862 : 2.8621
Dihedral 854 857 860 861 : -0.0000
Dihedral 850 852 854 857 : -0.0000
Dihedral 852 854 857 860 : -0.0000
Dihedral 857 862 860 861 : -0.0000
Dihedral 857 854 852 865 : -0.0000
Side Chain Topographical Entropy (GLN 57) : 2.8621
----------Working on resid : 58 (ILE)----------
Found 6 exclusive dihedrals in residue ILE
Dihedral 867 869 871 876 : -0.0000
Dihedral 876 871 873 880 : -0.0000
Dihedral 869 871 873 880 : -0.0000
Dihedral 876 871 869 884 : 0.8087
Dihedral 867 869 871 873 : 0.8087
Dihedral 873 871 869 884 : 0.8087
Side Chain Topographical Entropy (ILE 58) : 2.4262
----------Working on resid : 59 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 890 895 893 894 : -0.0000
Dihedral 886 888 890 893 : 0.4618
Dihedral 888 890 893 895 : 4.9082
Dihedral 893 890 888 898 : -0.0000
Dihedral 888 890 893 894 : -0.0000
Side Chain Topographical Entropy (ASN 59) : 5.3700
----------Working on resid : 60 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 907 904 902 909 : -0.0000
Dihedral 900 902 904 907 : -0.0000
Side Chain Topographical Entropy (SER 60) : 0.0000
----------Working on resid : 61 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 913 915 918 921 : -0.0000
Dihedral 918 915 913 933 : 3.7682
Dihedral 921 924 926 927 : 0.4618
Dihedral 921 924 926 930 : -0.0000
Dihedral 918 921 924 926 : 0.4618
Dihedral 924 927 926 930 : -0.0000
Dihedral 915 918 921 924 : 5.9285
Dihedral 911 913 915 918 : 4.3579
Side Chain Topographical Entropy (ARG 61) : 14.9783
----------Working on resid : 62 (TRP)----------
Found 24 exclusive dihedrals in residue TRP
Dihedral 949 953 955 951 : -0.0000
Dihedral 942 943 946 948 : -0.0000
Dihedral 939 942 945 943 : -0.0000
Dihedral 939 942 943 946 : -0.0000
Dihedral 942 945 948 951 : -0.0000
Dihedral 945 942 943 946 : -0.0000
Dihedral 949 945 948 951 : -0.0000
Dihedral 942 945 948 946 : -0.0000
Dihedral 939 942 945 948 : -0.0000
Dihedral 943 946 948 945 : -0.0000
Dihedral 948 945 949 953 : -0.0000
Dihedral 943 942 945 949 : -0.0000
Dihedral 943 946 948 951 : -0.0000
Dihedral 943 942 945 948 : -0.0000
Dihedral 939 942 945 949 : -0.0000
Dihedral 946 948 945 949 : -0.0000
Dihedral 942 939 937 957 : -0.0000
Dihedral 942 945 949 953 : -0.0000
Dihedral 948 951 955 953 : -0.0000
Dihedral 945 949 953 955 : -0.0000
Dihedral 946 948 951 955 : -0.0000
Dihedral 937 939 942 943 : 5.7432
Dihedral 945 948 951 955 : -0.0000
Dihedral 935 937 939 942 : 0.4618
Side Chain Topographical Entropy (TRP 62) : 6.2050
----------Working on resid : 63 (TRP)----------
Found 24 exclusive dihedrals in residue TRP
Dihedral 973 969 972 975 : -0.0000
Dihedral 972 975 979 977 : -0.0000
Dihedral 966 967 970 972 : -0.0000
Dihedral 967 966 969 973 : -0.0000
Dihedral 961 963 966 967 : 3.7682
Dihedral 969 973 977 979 : -0.0000
Dihedral 972 969 973 977 : -0.0000
Dihedral 973 977 979 975 : -0.0000
Dihedral 963 966 969 967 : -0.0000
Dihedral 963 966 969 973 : -0.0000
Dihedral 966 969 973 977 : -0.0000
Dihedral 969 972 975 979 : -0.0000
Dihedral 959 961 963 966 : -0.0000
Dihedral 970 972 969 973 : -0.0000
Dihedral 966 963 961 981 : -0.0000
Dihedral 966 969 972 975 : -0.0000
Dihedral 967 970 972 975 : -0.0000
Dihedral 969 966 967 970 : -0.0000
Dihedral 967 970 972 969 : -0.0000
Dihedral 963 966 969 972 : -0.0000
Dihedral 970 972 975 979 : -0.0000
Dihedral 966 969 972 970 : -0.0000
Dihedral 963 966 967 970 : -0.0000
Dihedral 967 966 969 972 : -0.0000
Side Chain Topographical Entropy (TRP 63) : 3.7682
----------Working on resid : 64 (CYS)----------
Found 3 exclusive dihedrals in residue CYS
Dihedral 983 985 987 990 : -0.0000
Dihedral 985 987 990 1217 : 5.7627
Dihedral 990 987 985 991 : -0.0000
Side Chain Topographical Entropy (CYS 64) : 5.7627
----------Working on resid : 65 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 995 997 1000 1002 : 1.1117
Dihedral 997 1002 1000 1001 : -0.0000
Dihedral 995 997 1000 1001 : 1.1117
Dihedral 993 995 997 1000 : 1.6384
Dihedral 1000 997 995 1005 : 3.0310
Side Chain Topographical Entropy (ASN 65) : 6.8929
----------Working on resid : 66 (ASP)----------
Found 5 exclusive dihedrals in residue ASP
Dihedral 1009 1011 1014 1015 : 0.9228
Dihedral 1014 1011 1009 1017 : 0.8087
Dihedral 1007 1009 1011 1014 : 0.8087
Dihedral 1011 1015 1014 1016 : -0.0000
Dihedral 1009 1011 1014 1016 : 5.2534
Side Chain Topographical Entropy (ASP 66) : 7.7937
----------Working on resid : 67 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 67) : 0.0000
----------Working on resid : 68 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 1036 1039 1041 1042 : 0.8087
Dihedral 1039 1042 1041 1045 : -0.0000
Dihedral 1033 1036 1039 1041 : 6.0621
Dihedral 1033 1030 1028 1048 : -0.0000
Dihedral 1028 1030 1033 1036 : 4.4608
Dihedral 1036 1039 1041 1045 : -0.0000
Dihedral 1030 1033 1036 1039 : 1.1117
Dihedral 1026 1028 1030 1033 : -0.0000
Side Chain Topographical Entropy (ARG 68) : 12.4433
----------Working on resid : 69 (THR)----------
Found 4 exclusive dihedrals in residue THR
Dihedral 1056 1054 1052 1062 : -0.0000
Dihedral 1050 1052 1054 1056 : -0.0000
Dihedral 1058 1054 1052 1062 : -0.0000
Dihedral 1050 1052 1054 1058 : -0.0000
Side Chain Topographical Entropy (THR 69) : 0.0000
----------Working on resid : 70 (PRO)----------
Found 6 exclusive dihedrals in residue PRO
Dihedral 1070 1067 1065 1076 : -0.0000
Dihedral 1065 1064 1073 1070 : -0.0000
Dihedral 1064 1073 1070 1067 : -0.0000
Dihedral 1065 1067 1070 1073 : 5.7301
Dihedral 1062 1064 1073 1070 : -0.0000
Dihedral 1064 1065 1067 1070 : -0.0000
Side Chain Topographical Entropy (PRO 70) : 5.7301
----------Working on resid : 71 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 71) : 0.0000
----------Working on resid : 72 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 1092 1089 1087 1094 : 2.6848
Dihedral 1085 1087 1089 1092 : 2.6848
Side Chain Topographical Entropy (SER 72) : 5.3695
----------Working on resid : 73 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 1106 1109 1111 1112 : -0.0000
Dihedral 1096 1098 1100 1103 : 1.1117
Dihedral 1103 1106 1109 1111 : 5.7432
Dihedral 1106 1109 1111 1115 : -0.0000
Dihedral 1100 1103 1106 1109 : 2.8621
Dihedral 1109 1112 1111 1115 : -0.0000
Dihedral 1103 1100 1098 1118 : 1.1117
Dihedral 1098 1100 1103 1106 : 4.5590
Side Chain Topographical Entropy (ARG 73) : 15.3877
----------Working on resid : 74 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 1122 1124 1127 1128 : -0.0000
Dihedral 1120 1122 1124 1127 : 1.3859
Dihedral 1127 1124 1122 1132 : -0.0000
Dihedral 1122 1124 1127 1129 : 5.1269
Dihedral 1124 1129 1127 1128 : -0.0000
Side Chain Topographical Entropy (ASN 74) : 6.5128
----------Working on resid : 75 (LEU)----------
Found 4 exclusive dihedrals in residue LEU
Dihedral 1136 1138 1141 1143 : -0.0000
Dihedral 1141 1138 1136 1151 : -0.0000
Dihedral 1136 1138 1141 1147 : -0.0000
Dihedral 1134 1136 1138 1141 : -0.0000
Side Chain Topographical Entropy (LEU 75) : 0.0000
----------Working on resid : 76 (CYS)----------
Found 3 exclusive dihedrals in residue CYS
Dihedral 1155 1157 1160 1404 : -0.0000
Dihedral 1160 1157 1155 1161 : -0.0000
Dihedral 1153 1155 1157 1160 : -0.0000
Side Chain Topographical Entropy (CYS 76) : 0.0000
----------Working on resid : 77 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 1170 1167 1165 1175 : 1.8735
Dihedral 1165 1167 1170 1171 : 4.9954
Dihedral 1163 1165 1167 1170 : 4.9850
Dihedral 1165 1167 1170 1172 : 4.9954
Dihedral 1167 1172 1170 1171 : -0.0000
Side Chain Topographical Entropy (ASN 77) : 16.8493
----------Working on resid : 78 (ILE)----------
Found 6 exclusive dihedrals in residue ILE
Dihedral 1177 1179 1181 1186 : -0.0000
Dihedral 1179 1181 1183 1190 : 0.4618
Dihedral 1186 1181 1183 1190 : 0.4618
Dihedral 1186 1181 1179 1194 : -0.0000
Dihedral 1177 1179 1181 1183 : -0.0000
Dihedral 1183 1181 1179 1194 : -0.0000
Side Chain Topographical Entropy (ILE 78) : 0.9237
----------Working on resid : 79 (PRO)----------
Found 6 exclusive dihedrals in residue PRO
Dihedral 1197 1199 1202 1205 : 5.7301
Dihedral 1197 1196 1205 1202 : -0.0000
Dihedral 1194 1196 1205 1202 : -0.0000
Dihedral 1202 1199 1197 1208 : -0.0000
Dihedral 1196 1205 1202 1199 : -0.0000
Dihedral 1196 1197 1199 1202 : -0.0000
Side Chain Topographical Entropy (PRO 79) : 5.7301
----------Working on resid : 80 (CYS)----------
Found 3 exclusive dihedrals in residue CYS
Dihedral 1217 1214 1212 1218 : -0.0000
Dihedral 1210 1212 1214 1217 : -0.0000
Dihedral 990 1217 1214 1212 : -0.0000
Side Chain Topographical Entropy (CYS 80) : 0.0000
----------Working on resid : 81 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 1220 1222 1224 1227 : -0.0000
Dihedral 1227 1224 1222 1229 : -0.0000
Side Chain Topographical Entropy (SER 81) : 0.0000
----------Working on resid : 82 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 82) : 0.0000
----------Working on resid : 83 (LEU)----------
Found 4 exclusive dihedrals in residue LEU
Dihedral 1248 1245 1243 1258 : -0.0000
Dihedral 1241 1243 1245 1248 : -0.0000
Dihedral 1243 1245 1248 1254 : -0.0000
Dihedral 1243 1245 1248 1250 : -0.0000
Side Chain Topographical Entropy (LEU 83) : 0.0000
----------Working on resid : 84 (LEU)----------
Found 4 exclusive dihedrals in residue LEU
Dihedral 1262 1264 1267 1269 : -0.0000
Dihedral 1260 1262 1264 1267 : -0.0000
Dihedral 1262 1264 1267 1273 : -0.0000
Dihedral 1267 1264 1262 1277 : -0.0000
Side Chain Topographical Entropy (LEU 84) : 0.0000
----------Working on resid : 85 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 1286 1283 1281 1288 : 0.8087
Dihedral 1279 1281 1283 1286 : 0.4618
Side Chain Topographical Entropy (SER 85) : 1.2706
----------Working on resid : 86 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 1290 1292 1294 1297 : 0.4618
Dihedral 1297 1294 1292 1299 : 0.4618
Side Chain Topographical Entropy (SER 86) : 0.9237
----------Working on resid : 87 (ASP)----------
Found 5 exclusive dihedrals in residue ASP
Dihedral 1305 1309 1308 1310 : -0.0000
Dihedral 1303 1305 1308 1309 : 4.3242
Dihedral 1308 1305 1303 1311 : -0.0000
Dihedral 1303 1305 1308 1310 : 7.3450
Dihedral 1301 1303 1305 1308 : -0.0000
Side Chain Topographical Entropy (ASP 87) : 11.6692
----------Working on resid : 88 (ILE)----------
Found 6 exclusive dihedrals in residue ILE
Dihedral 1315 1317 1319 1326 : -0.0000
Dihedral 1313 1315 1317 1322 : -0.0000
Dihedral 1322 1317 1315 1330 : -0.0000
Dihedral 1322 1317 1319 1326 : 0.4618
Dihedral 1319 1317 1315 1330 : -0.0000
Dihedral 1313 1315 1317 1319 : -0.0000
Side Chain Topographical Entropy (ILE 88) : 0.4618
----------Working on resid : 89 (THR)----------
Found 4 exclusive dihedrals in residue THR
Dihedral 1332 1334 1336 1338 : 0.8087
Dihedral 1338 1336 1334 1344 : -0.0000
Dihedral 1340 1336 1334 1344 : -0.0000
Dihedral 1332 1334 1336 1340 : -0.0000
Side Chain Topographical Entropy (THR 89) : 0.8087
----------Working on resid : 90 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 90) : 0.0000
----------Working on resid : 91 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 1356 1358 1360 1363 : -0.0000
Dihedral 1363 1360 1358 1365 : -0.0000
Side Chain Topographical Entropy (SER 91) : 0.0000
----------Working on resid : 92 (VAL)----------
Found 4 exclusive dihedrals in residue VAL
Dihedral 1367 1369 1371 1377 : -0.0000
Dihedral 1373 1371 1369 1381 : -0.0000
Dihedral 1367 1369 1371 1373 : -0.0000
Dihedral 1377 1371 1369 1381 : -0.0000
Side Chain Topographical Entropy (VAL 92) : 0.0000
----------Working on resid : 93 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 1385 1387 1390 1391 : 5.6941
Dihedral 1387 1392 1390 1391 : -0.0000
Dihedral 1385 1387 1390 1392 : 7.7133
Dihedral 1390 1387 1385 1395 : 5.7627
Dihedral 1383 1385 1387 1390 : 5.7432
Side Chain Topographical Entropy (ASN 93) : 24.9133
----------Working on resid : 94 (CYS)----------
Found 3 exclusive dihedrals in residue CYS
Dihedral 1160 1404 1401 1399 : -0.0000
Dihedral 1397 1399 1401 1404 : -0.0000
Dihedral 1404 1401 1399 1405 : -0.0000
Side Chain Topographical Entropy (CYS 94) : 0.0000
----------Working on resid : 95 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 95) : 0.0000
----------Working on resid : 96 (LYS)----------
Found 5 exclusive dihedrals in residue LYS
Dihedral 1417 1419 1421 1424 : -0.0000
Dihedral 1421 1424 1427 1430 : 8.0466
Dihedral 1424 1427 1430 1433 : -0.0000
Dihedral 1424 1421 1419 1437 : -0.0000
Dihedral 1419 1421 1424 1427 : -0.0000
Side Chain Topographical Entropy (LYS 96) : 8.0466
----------Working on resid : 97 (LYS)----------
Found 5 exclusive dihedrals in residue LYS
Dihedral 1446 1443 1441 1459 : 4.4608
Dihedral 1441 1443 1446 1449 : 0.4618
Dihedral 1446 1449 1452 1455 : 2.4983
Dihedral 1443 1446 1449 1452 : 0.8087
Dihedral 1439 1441 1443 1446 : 5.1269
Side Chain Topographical Entropy (LYS 97) : 13.3565
----------Working on resid : 98 (ILE)----------
Found 6 exclusive dihedrals in residue ILE
Dihedral 1470 1465 1467 1474 : -0.0000
Dihedral 1463 1465 1467 1474 : -0.0000
Dihedral 1470 1465 1463 1478 : -0.0000
Dihedral 1461 1463 1465 1467 : 0.4618
Dihedral 1467 1465 1463 1478 : -0.0000
Dihedral 1461 1463 1465 1470 : -0.0000
Side Chain Topographical Entropy (ILE 98) : 0.4618
----------Working on resid : 99 (VAL)----------
Found 4 exclusive dihedrals in residue VAL
Dihedral 1490 1484 1482 1494 : 0.8087
Dihedral 1486 1484 1482 1494 : 0.8087
Dihedral 1480 1482 1484 1486 : 0.8087
Dihedral 1480 1482 1484 1490 : 0.8087
Side Chain Topographical Entropy (VAL 99) : 3.2349
----------Working on resid : 100 (SER)----------
Found 2 exclusive dihedrals in residue SER
Dihedral 1503 1500 1498 1505 : 5.7432
Dihedral 1496 1498 1500 1503 : 5.7301
Side Chain Topographical Entropy (SER 100) : 11.4732
----------Working on resid : 101 (ASP)----------
Found 5 exclusive dihedrals in residue ASP
Dihedral 1507 1509 1511 1514 : 2.3017
Dihedral 1509 1511 1514 1515 : 1.3859
Dihedral 1509 1511 1514 1516 : -0.0000
Dihedral 1511 1515 1514 1516 : -0.0000
Dihedral 1514 1511 1509 1517 : 1.1117
Side Chain Topographical Entropy (ASP 101) : 4.7993
----------Working on resid : 102 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 102) : 0.0000
----------Working on resid : 103 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 1528 1530 1533 1534 : 4.4608
Dihedral 1533 1530 1528 1538 : 4.0199
Dihedral 1528 1530 1533 1535 : 5.6826
Dihedral 1526 1528 1530 1533 : 3.6337
Dihedral 1530 1535 1533 1534 : -0.0000
Side Chain Topographical Entropy (ASN 103) : 17.7970
----------Working on resid : 104 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 104) : 0.0000
----------Working on resid : 105 (MET)----------
Found 4 exclusive dihedrals in residue MET
Dihedral 1551 1554 1557 1558 : 8.3226
Dihedral 1554 1551 1549 1562 : 4.0199
Dihedral 1549 1551 1554 1557 : 0.4618
Dihedral 1547 1549 1551 1554 : 3.3461
Side Chain Topographical Entropy (MET 105) : 16.1504
----------Working on resid : 106 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 1564 1566 1568 1571 : -0.0000
Dihedral 1571 1568 1566 1576 : -0.0000
Dihedral 1566 1568 1571 1573 : 2.6848
Dihedral 1568 1573 1571 1572 : -0.0000
Dihedral 1566 1568 1571 1572 : 0.4618
Side Chain Topographical Entropy (ASN 106) : 3.1466
----------Working on resid : 107 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 107) : 0.0000
----------Working on resid : 108 (TRP)----------
Found 24 exclusive dihedrals in residue TRP
Dihedral 1598 1595 1596 1599 : -0.0000
Dihedral 1595 1598 1602 1606 : -0.0000
Dihedral 1595 1592 1590 1610 : -0.0000
Dihedral 1588 1590 1592 1595 : -0.0000
Dihedral 1592 1595 1596 1599 : -0.0000
Dihedral 1601 1604 1608 1606 : -0.0000
Dihedral 1602 1598 1601 1604 : -0.0000
Dihedral 1601 1598 1602 1606 : -0.0000
Dihedral 1599 1601 1598 1602 : -0.0000
Dihedral 1596 1595 1598 1601 : -0.0000
Dihedral 1595 1596 1599 1601 : -0.0000
Dihedral 1596 1599 1601 1604 : -0.0000
Dihedral 1592 1595 1598 1601 : -0.0000
Dihedral 1596 1599 1601 1598 : -0.0000
Dihedral 1595 1598 1601 1604 : -0.0000
Dihedral 1602 1606 1608 1604 : -0.0000
Dihedral 1599 1601 1604 1608 : -0.0000
Dihedral 1598 1601 1604 1608 : -0.0000
Dihedral 1592 1595 1598 1596 : -0.0000
Dihedral 1596 1595 1598 1602 : -0.0000
Dihedral 1598 1602 1606 1608 : -0.0000
Dihedral 1590 1592 1595 1596 : 2.3017
Dihedral 1592 1595 1598 1602 : -0.0000
Dihedral 1595 1598 1601 1599 : -0.0000
Side Chain Topographical Entropy (TRP 108) : 2.3017
----------Working on resid : 109 (VAL)----------
Found 4 exclusive dihedrals in residue VAL
Dihedral 1612 1614 1616 1618 : -0.0000
Dihedral 1612 1614 1616 1622 : -0.0000
Dihedral 1618 1616 1614 1626 : -0.0000
Dihedral 1622 1616 1614 1626 : -0.0000
Side Chain Topographical Entropy (VAL 109) : 0.0000
----------Working on resid : 110 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 110) : 0.0000
----------Working on resid : 111 (TRP)----------
Found 24 exclusive dihedrals in residue TRP
Dihedral 1645 1648 1652 1656 : -0.0000
Dihedral 1645 1642 1640 1660 : 0.4618
Dihedral 1642 1645 1648 1652 : -0.0000
Dihedral 1646 1645 1648 1651 : -0.0000
Dihedral 1648 1651 1654 1658 : -0.0000
Dihedral 1651 1648 1652 1656 : -0.0000
Dihedral 1652 1656 1658 1654 : -0.0000
Dihedral 1640 1642 1645 1646 : 5.6941
Dihedral 1646 1645 1648 1652 : -0.0000
Dihedral 1645 1648 1651 1649 : -0.0000
Dihedral 1642 1645 1646 1649 : -0.0000
Dihedral 1645 1646 1649 1651 : -0.0000
Dihedral 1649 1651 1648 1652 : -0.0000
Dihedral 1648 1652 1656 1658 : -0.0000
Dihedral 1646 1649 1651 1654 : -0.0000
Dihedral 1651 1654 1658 1656 : -0.0000
Dihedral 1652 1648 1651 1654 : -0.0000
Dihedral 1642 1645 1648 1651 : -0.0000
Dihedral 1645 1648 1651 1654 : -0.0000
Dihedral 1646 1649 1651 1648 : -0.0000
Dihedral 1649 1651 1654 1658 : -0.0000
Dihedral 1638 1640 1642 1645 : 0.8087
Dihedral 1642 1645 1648 1646 : -0.0000
Dihedral 1648 1645 1646 1649 : -0.0000
Side Chain Topographical Entropy (TRP 111) : 6.9646
----------Working on resid : 112 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 1672 1675 1677 1681 : 0.4618
Dihedral 1672 1675 1677 1678 : -0.0000
Dihedral 1675 1678 1677 1681 : -0.0000
Dihedral 1669 1672 1675 1677 : -0.0000
Dihedral 1669 1666 1664 1684 : -0.0000
Dihedral 1666 1669 1672 1675 : -0.0000
Dihedral 1662 1664 1666 1669 : -0.0000
Dihedral 1664 1666 1669 1672 : 2.6848
Side Chain Topographical Entropy (ARG 112) : 3.1466
----------Working on resid : 113 (ASN)----------
Found 5 exclusive dihedrals in residue ASN
Dihedral 1690 1695 1693 1694 : -0.0000
Dihedral 1688 1690 1693 1695 : 8.7346
Dihedral 1693 1690 1688 1698 : 5.6941
Dihedral 1688 1690 1693 1694 : 6.0621
Dihedral 1686 1688 1690 1693 : 5.6941
Side Chain Topographical Entropy (ASN 113) : 26.1849
----------Working on resid : 114 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 1704 1707 1710 1713 : 2.9698
Dihedral 1707 1710 1713 1715 : 4.5590
Dihedral 1702 1704 1707 1710 : 3.7682
Dihedral 1710 1713 1715 1719 : -0.0000
Dihedral 1700 1702 1704 1707 : -0.0000
Dihedral 1707 1704 1702 1722 : -0.0000
Dihedral 1713 1716 1715 1719 : -0.0000
Dihedral 1710 1713 1715 1716 : -0.0000
Side Chain Topographical Entropy (ARG 114) : 11.2970
----------Working on resid : 115 (CYS)----------
Found 3 exclusive dihedrals in residue CYS
Dihedral 1724 1726 1728 1731 : 0.4618
Dihedral 468 1731 1728 1726 : -0.0000
Dihedral 1731 1728 1726 1732 : 0.4618
Side Chain Topographical Entropy (CYS 115) : 0.9237
----------Working on resid : 116 (LYS)----------
Found 5 exclusive dihedrals in residue LYS
Dihedral 1734 1736 1738 1741 : 5.0579
Dihedral 1741 1738 1736 1754 : 5.1269
Dihedral 1741 1744 1747 1750 : 2.0960
Dihedral 1738 1741 1744 1747 : 3.1380
Dihedral 1736 1738 1741 1744 : -0.0000
Side Chain Topographical Entropy (LYS 116) : 15.4188
----------Working on resid : 117 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 117) : 0.0000
----------Working on resid : 118 (THR)----------
Found 4 exclusive dihedrals in residue THR
Dihedral 1769 1767 1765 1775 : -0.0000
Dihedral 1763 1765 1767 1769 : 0.4618
Dihedral 1771 1767 1765 1775 : -0.0000
Dihedral 1763 1765 1767 1771 : 0.4618
Side Chain Topographical Entropy (THR 118) : 0.9237
----------Working on resid : 119 (ASP)----------
Found 5 exclusive dihedrals in residue ASP
Dihedral 1779 1781 1784 1785 : 0.4618
Dihedral 1784 1781 1779 1787 : -0.0000
Dihedral 1781 1785 1784 1786 : -0.0000
Dihedral 1777 1779 1781 1784 : -0.0000
Dihedral 1779 1781 1784 1786 : 5.0579
Side Chain Topographical Entropy (ASP 119) : 5.5197
----------Working on resid : 120 (VAL)----------
Found 4 exclusive dihedrals in residue VAL
Dihedral 1789 1791 1793 1799 : 0.4618
Dihedral 1795 1793 1791 1803 : -0.0000
Dihedral 1799 1793 1791 1803 : -0.0000
Dihedral 1789 1791 1793 1795 : -0.0000
Side Chain Topographical Entropy (VAL 120) : 0.4618
----------Working on resid : 121 (GLN)----------
Found 6 exclusive dihedrals in residue GLN
Dihedral 1807 1809 1812 1815 : 5.0579
Dihedral 1809 1812 1815 1816 : 8.2069
Dihedral 1812 1817 1815 1816 : -0.0000
Dihedral 1809 1812 1815 1817 : 8.2069
Dihedral 1812 1809 1807 1820 : 3.6337
Dihedral 1805 1807 1809 1812 : 3.6337
Side Chain Topographical Entropy (GLN 121) : 28.7391
----------Working on resid : 122 (ALA)----------
Found 0 exclusive dihedrals in residue ALA
Side Chain Topographical Entropy (ALA 122) : 0.0000
----------Working on resid : 123 (TRP)----------
Found 24 exclusive dihedrals in residue TRP
Dihedral 1843 1845 1848 1852 : -0.0000
Dihedral 1840 1843 1845 1848 : -0.0000
Dihedral 1836 1839 1842 1840 : -0.0000
Dihedral 1842 1839 1840 1843 : -0.0000
Dihedral 1839 1842 1845 1843 : -0.0000
Dihedral 1842 1846 1850 1852 : -0.0000
Dihedral 1836 1839 1840 1843 : -0.0000
Dihedral 1839 1836 1834 1854 : -0.0000
Dihedral 1845 1848 1852 1850 : -0.0000
Dihedral 1836 1839 1842 1845 : -0.0000
Dihedral 1840 1839 1842 1845 : -0.0000
Dihedral 1840 1843 1845 1842 : -0.0000
Dihedral 1839 1842 1846 1850 : -0.0000
Dihedral 1846 1842 1845 1848 : -0.0000
Dihedral 1843 1845 1842 1846 : -0.0000
Dihedral 1840 1839 1842 1846 : -0.0000
Dihedral 1834 1836 1839 1840 : 1.6384
Dihedral 1836 1839 1842 1846 : -0.0000
Dihedral 1839 1842 1845 1848 : -0.0000
Dihedral 1839 1840 1843 1845 : -0.0000
Dihedral 1846 1850 1852 1848 : -0.0000
Dihedral 1832 1834 1836 1839 : -0.0000
Dihedral 1842 1845 1848 1852 : -0.0000
Dihedral 1845 1842 1846 1850 : -0.0000
Side Chain Topographical Entropy (TRP 123) : 1.6384
----------Working on resid : 124 (ILE)----------
Found 6 exclusive dihedrals in residue ILE
Dihedral 1862 1860 1858 1873 : -0.0000
Dihedral 1856 1858 1860 1865 : -0.0000
Dihedral 1858 1860 1862 1869 : 3.3461
Dihedral 1865 1860 1862 1869 : 3.1922
Dihedral 1856 1858 1860 1862 : -0.0000
Dihedral 1865 1860 1858 1873 : -0.0000
Side Chain Topographical Entropy (ILE 124) : 6.5383
----------Working on resid : 125 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 1882 1885 1888 1890 : 1.1117
Dihedral 1877 1879 1882 1885 : 1.3859
Dihedral 1885 1888 1890 1894 : -0.0000
Dihedral 1888 1891 1890 1894 : -0.0000
Dihedral 1875 1877 1879 1882 : -0.0000
Dihedral 1879 1882 1885 1888 : 1.8735
Dihedral 1882 1879 1877 1897 : -0.0000
Dihedral 1885 1888 1890 1891 : -0.0000
Side Chain Topographical Entropy (ARG 125) : 4.3711
----------Working on resid : 126 (GLY)----------
Found 0 exclusive dihedrals in residue GLY
Side Chain Topographical Entropy (GLY 126) : 0.0000
----------Working on resid : 127 (CYS)----------
Found 3 exclusive dihedrals in residue CYS
Dihedral 98 1913 1910 1908 : -0.0000
Dihedral 1906 1908 1910 1913 : -0.0000
Dihedral 1913 1910 1908 1914 : -0.0000
Side Chain Topographical Entropy (CYS 127) : 0.0000
----------Working on resid : 128 (ARG)----------
Found 8 exclusive dihedrals in residue ARG
Dihedral 1923 1926 1929 1931 : 5.5457
Dihedral 1923 1920 1918 1938 : -0.0000
Dihedral 1929 1932 1931 1935 : -0.0000
Dihedral 1920 1923 1926 1929 : 5.5832
Dihedral 1926 1929 1931 1932 : -0.0000
Dihedral 1918 1920 1923 1926 : 5.8865
Dihedral 1926 1929 1931 1935 : -0.0000
Dihedral 1916 1918 1920 1923 : -0.0000
Side Chain Topographical Entropy (ARG 128) : 17.0153
----------Working on resid : 129 (LEU)----------
Found 5 exclusive dihedrals in residue LEU
Dihedral 1940 1942 1944 1947 : 0.4618
Dihedral 1947 1944 1942 1957 : -0.0000
Dihedral 1942 1944 1947 1953 : 2.7582
Dihedral 1942 1958 1957 1959 : -0.0000
Dihedral 1942 1944 1947 1949 : 2.7374
Side Chain Topographical Entropy (LEU 129) : 5.9574
------------------------------------------------------------
Total SC Topog. Entropy : 621.207
------------------------------------------------------------
result_topo_SC = 621.2072742842519
Total Entropy¶
[10]:
total = wm_entropyFF + wm_entropyTT + UA_entropyFF + UA_entropyTT + result_topo_SC +result_topo_BB
print(f"Total Entropy = {total} J/mol/K")
Total Entropy = 6897.588318899479 J/mol/K
Load data into POSEIDON object¶
[11]:
from CodeEntropy.ClassCollection.PoseidonClass import Poseidon
poseidon_object = Poseidon(container=u, start=0, end=20)
2022-07-01 07:54:39.259567
frame = 0
< Timestep 0 with unit cell dimensions [69.57307 69.57307 69.57307 90. 90. 90. ] >
0:00:23.497173
frame = 1
< Timestep 1 with unit cell dimensions [69.476456 69.476456 69.476456 90. 90. 90. ] >
/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/poseidon/extractData/HBRAD.py:192: RuntimeWarning: invalid value encountered in arccos
angle1 = np.arccos(cosine_angle)
0:00:43.408170
frame = 2
< Timestep 2 with unit cell dimensions [69.61369 69.61369 69.61369 90. 90. 90. ] >
0:01:02.702662
frame = 3
< Timestep 3 with unit cell dimensions [69.52697 69.52697 69.52697 90. 90. 90. ] >
0:01:21.791872
frame = 4
< Timestep 4 with unit cell dimensions [69.57063 69.57063 69.57063 90. 90. 90. ] >
0:01:42.639399
frame = 5
< Timestep 5 with unit cell dimensions [69.51649 69.51649 69.51649 90. 90. 90. ] >
0:02:03.379333
frame = 6
< Timestep 6 with unit cell dimensions [69.44309 69.44309 69.44309 90. 90. 90. ] >
0:02:23.789225
frame = 7
< Timestep 7 with unit cell dimensions [69.6301 69.6301 69.6301 90. 90. 90. ] >
0:02:44.362540
frame = 8
< Timestep 8 with unit cell dimensions [69.58307 69.58307 69.58307 90. 90. 90. ] >
0:03:03.665345
frame = 9
< Timestep 9 with unit cell dimensions [69.59987 69.59987 69.59987 90. 90. 90. ] >
0:03:22.878227
frame = 10
< Timestep 10 with unit cell dimensions [69.423225 69.423225 69.423225 90. 90. 90. ] >
0:03:42.041520
frame = 11
< Timestep 11 with unit cell dimensions [69.52472 69.52472 69.52472 90. 90. 90. ] >
0:04:00.950893
frame = 12
< Timestep 12 with unit cell dimensions [69.57178 69.57178 69.57178 90. 90. 90. ] >
0:04:20.101277
frame = 13
< Timestep 13 with unit cell dimensions [69.63195 69.63195 69.63195 90. 90. 90. ] >
0:04:39.648544
frame = 14
< Timestep 14 with unit cell dimensions [69.57624 69.57624 69.57624 90. 90. 90. ] >
0:04:58.673047
frame = 15
< Timestep 15 with unit cell dimensions [69.51102 69.51102 69.51102 90. 90. 90. ] >
0:05:17.939509
frame = 16
< Timestep 16 with unit cell dimensions [69.66424 69.66424 69.66424 90. 90. 90. ] >
0:05:37.491462
frame = 17
< Timestep 17 with unit cell dimensions [69.58037 69.58037 69.58037 90. 90. 90. ] >
0:05:59.811085
frame = 18
< Timestep 18 with unit cell dimensions [69.56723 69.56723 69.56723 90. 90. 90. ] >
0:06:25.051674
frame = 19
< Timestep 19 with unit cell dimensions [69.44169 69.44169 69.44169 90. 90. 90. ] >
0:06:45.562353
0:06:45.563189
Calculate Entropy¶
Whole Molecule level¶
[12]:
result_wm = poseidon_object.run_analysis(level_list = ['moleculeLevel'], verbose=False, forceUnits="Kcal") # this is because the forces value supplied in this trajectory is in Kcal
print(result_wm)
2022-07-01 08:01:24.918433
solvent: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']
water: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']
1. Populate Dictionaries
memory use: 1.465 GB
0:00:00.000895
memory use: 1.444 GB
0:00:15.993168
0:00:15.993540
memory use: 1.444 GB
Total number of frames: 20.0
Number of atoms in each frame: 11645
Number of variables in each list: 19
2. Process Dictionaries
['moleculeLevel']
---level: moleculeLevel
0:00:18.758795
{'moleculeLevel': {'solventData': nearest assigned shell_num variable value count
0 ALA SOL 1.0 Sor_test2 2.045613 270
1 ALA SOL 1.0 Strans 10.853957 270
2 ALA SOL 1.0 Srot 0.541862 270
3 ALA SOL 1.0 count 13.5 270
4 ARG SOL 1.0 Sor_test2 4.307759 2145
.. ... ... ... ... ... ...
79 TYR SOL 1.0 count 8.45 169
80 VAL SOL 1.0 Sor_test2 2.656455 272
81 VAL SOL 1.0 Strans 11.283552 272
82 VAL SOL 1.0 Srot 0.59179 272
83 VAL SOL 1.0 count 13.6 272
[84 rows x 6 columns], 'soluteData': resName variable value count
0 ALA WM_Strans 2.237692 240
1 ALA WM_Srot 1.842312 240
2 ALA WM_UA_Strans 0.00309 240
3 ALA WM_UA_Srot 2.528334 240
4 ARG WM_Strans 6.307841 220
.. ... ... ... ...
102 VAL WM_Strans 4.246468 120
103 VAL WM_Srot 3.30274 120
104 VAL WM_UA_Strans 1.857501 120
105 VAL WM_UA_Srot 5.012486 120
106 VAL conf_AE 29.58624 120
[107 rows x 4 columns]}}
/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/poseidon/analysis/EECalculation.py:859: RuntimeWarning: invalid value encountered in double_scalars
w = w ** 0.5
Residue Level¶
[13]:
result_res = poseidon_object.run_analysis(level_list = ['residLevel_resname'], verbose=False, forceUnits="Kcal") # this is because the forces value supplied in this trajectory is in Kcal
print(result_res)
2022-07-01 08:01:43.702703
solvent: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']
water: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']
1. Populate Dictionaries
memory use: 1.442 GB
0:00:00.001196
memory use: 1.442 GB
0:00:16.582369
0:00:16.582742
memory use: 1.442 GB
Total number of frames: 20.0
Number of atoms in each frame: 11645
Number of variables in each list: 19
2. Process Dictionaries
['residLevel_resname']
---level: residLevel_resname
/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/poseidon/analysis/EECalculation.py:859: RuntimeWarning: invalid value encountered in double_scalars
w = w ** 0.5
0:00:22.815625
{'residLevel_resname': {'solventData': nearest assigned shell_num variable value count
0 ALA_10 SOL 1.0 Sor_test2 2.050395 19
1 ALA_10 SOL 1.0 Strans 8.909477 19
2 ALA_10 SOL 1.0 Srot 0.379505 19
3 ALA_10 SOL 1.0 count 0.95 19
4 ALA_107 SOL 1.0 Sor_test2 1.684203 60
.. ... ... ... ... ... ...
515 VAL_2 SOL 1.0 count 6.75 135
516 VAL_99 SOL 1.0 Sor_test2 0.0 17
517 VAL_99 SOL 1.0 Strans 14.724812 17
518 VAL_99 SOL 1.0 Srot 1.644911 17
519 VAL_99 SOL 1.0 count 0.85 17
[520 rows x 6 columns], 'soluteData': resName variable value count
0 ALA_10 WM_Strans 1.844334 20
1 ALA_10 WM_Srot 2.242724 20
2 ALA_10 WM_UA_Strans 0.018059 20
3 ALA_10 WM_UA_Srot 4.074224 20
4 ALA_107 WM_Strans 2.703594 20
.. ... ... ... ...
648 VAL_99 WM_Strans 5.531601 20
649 VAL_99 WM_Srot 4.94202 20
650 VAL_99 WM_UA_Strans 8.781792 20
651 VAL_99 WM_UA_Srot 18.983185 20
652 VAL_99 conf_AE 10.810959 20
[653 rows x 4 columns], 'contactMatrix': centre_resid neighbour_resid count centre_resname neighbour_resname
0 10 9 3.05 ALA_10 ALA
1 10 11 3.05 ALA_10 ALA
2 10 14 3.65 ALA_10 ARG
3 10 128 0.1 ALA_10 ARG
4 10 6 1.6 ALA_10 CYS
... ... ... ... ... ...
1151 99 100 3.05 VAL_99 SER
1152 99 28 1.8 VAL_99 TRP
1153 99 108 0.3 VAL_99 TRP
1154 99 20 0.75 VAL_99 TYR
1155 99 23 1.4 VAL_99 TYR
[1156 rows x 5 columns]}}
United Atom Level¶
[14]:
result_res = poseidon_object.run_analysis(level_list = ['residLevel_resname'], verbose=False, forceUnits="Kcal") # this is because the forces value supplied in this trajectory is in Kcal
print(result_res)
2022-07-01 08:02:06.562839
solvent: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']
water: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']
1. Populate Dictionaries
memory use: 1.442 GB
0:00:00.001819
memory use: 1.442 GB
0:00:17.453313
0:00:17.454214
memory use: 1.442 GB
Total number of frames: 20.0
Number of atoms in each frame: 11645
Number of variables in each list: 19
2. Process Dictionaries
['residLevel_resname']
---level: residLevel_resname
/home/donald/miniconda3/envs/CEtrial/lib/python3.10/site-packages/CodeEntropy/poseidon/analysis/EECalculation.py:859: RuntimeWarning: invalid value encountered in double_scalars
w = w ** 0.5
0:00:23.437742
{'residLevel_resname': {'solventData': nearest assigned shell_num variable value count
0 ALA_10 SOL 1.0 Sor_test2 2.050395 19
1 ALA_10 SOL 1.0 Strans 8.909477 19
2 ALA_10 SOL 1.0 Srot 0.379505 19
3 ALA_10 SOL 1.0 count 0.95 19
4 ALA_107 SOL 1.0 Sor_test2 1.684203 60
.. ... ... ... ... ... ...
515 VAL_2 SOL 1.0 count 6.75 135
516 VAL_99 SOL 1.0 Sor_test2 0.0 17
517 VAL_99 SOL 1.0 Strans 14.724812 17
518 VAL_99 SOL 1.0 Srot 1.644911 17
519 VAL_99 SOL 1.0 count 0.85 17
[520 rows x 6 columns], 'soluteData': resName variable value count
0 ALA_10 WM_Strans 1.844334 20
1 ALA_10 WM_Srot 2.242724 20
2 ALA_10 WM_UA_Strans 0.018059 20
3 ALA_10 WM_UA_Srot 4.074224 20
4 ALA_107 WM_Strans 2.703594 20
.. ... ... ... ...
648 VAL_99 WM_Strans 5.531601 20
649 VAL_99 WM_Srot 4.94202 20
650 VAL_99 WM_UA_Strans 8.781792 20
651 VAL_99 WM_UA_Srot 18.983185 20
652 VAL_99 conf_AE 10.810959 20
[653 rows x 4 columns], 'contactMatrix': centre_resid neighbour_resid count centre_resname neighbour_resname
0 10 9 3.05 ALA_10 ALA
1 10 11 3.05 ALA_10 ALA
2 10 14 3.65 ALA_10 ARG
3 10 128 0.1 ALA_10 ARG
4 10 6 1.6 ALA_10 CYS
... ... ... ... ... ...
1151 99 100 3.05 VAL_99 SER
1152 99 28 1.8 VAL_99 TRP
1153 99 108 0.3 VAL_99 TRP
1154 99 20 0.75 VAL_99 TYR
1155 99 23 1.4 VAL_99 TYR
[1156 rows x 5 columns]}}
Solute Contact¶
[15]:
result_solcon = poseidon_object.run_analysis(level_list = ['soluteContacts'], verbose=False, forceUnits="Kcal") # this is because the forces value supplied in this trajectory is in Kcal
print(result_solcon)
2022-07-01 08:02:30.038599
solvent: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']
water: ['WAT', 'wat', 'SOL', 'H2O', 'h2o', 'WAT_O', 'TIP3']
1. Populate Dictionaries
memory use: 1.442 GB
0:00:00.002518
memory use: 1.442 GB
0:00:03.103853
0:00:03.104352
memory use: 1.442 GB
Total number of frames: 20.0
Number of atoms in each frame: 11645
Number of variables in each list: 19
2. Process Dictionaries
['soluteContacts']
---level: soluteContacts
0:00:14.487437
{'soluteContacts': {'solventData': nearest assigned shell_num variable value count
0 ALA_107_ALA_107 SOL 1.0 Sor_test2 0.483728 13
1 ALA_107_ALA_107 SOL 1.0 Strans 12.249477 13
2 ALA_107_ALA_107 SOL 1.0 Srot 1.600586 13
3 ALA_107_ALA_107 SOL 1.0 count 0.65 13
4 ALA_107_ARG_112 SOL 1.0 Sor_test2 0.173337 18
... ... ... ... ... ... ...
5691 VAL_99_TYR_23 SOL 1.0 count 0.2 4
5692 VAL_99_VAL_99 SOL 1.0 Sor_test2 0.0 7
5693 VAL_99_VAL_99 SOL 1.0 Strans 21.266607 7
5694 VAL_99_VAL_99 SOL 1.0 Srot 1.604742 7
5695 VAL_99_VAL_99 SOL 1.0 count 0.35 7
[5696 rows x 6 columns], 'soluteData': Empty DataFrame
Columns: [resName, variable, value, count]
Index: []}}