FMODB ID: 4NVGN
Calculation Name: 5RF0-A-Xray108
Preferred Name:
Target Type:
Ligand Name: [1-(pyridin-2-yl)cyclopentyl]methanol
ligand 3-letter code: T5D
PDB ID: 5RF0
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-04-16
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of the main chain for receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 342 |
LigandCharge | T5D=1 |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4461573.285252 |
---|---|
FMO2-HF: Nuclear repulsion | 4337067.998402 |
FMO2-HF: Total energy | -124505.286849 |
FMO2-MP2: Total energy | -124855.782678 |
3D Structure
Ligand structure
T5D
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-152.416 | -138.819 | 16.404 | -10.722 | -19.277 | 0.108 |
Interactive mode: IFIE and PIEDA for fragment #342(A:404:T5D )
Summations of interaction energy for
fragment #342(A:404:T5D )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-152.416 | -138.819 | 16.404 | -10.722 | -19.277 | -0.108 |
Interaction energy analysis for fragmet #342(A:404:T5D )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 1 | SER | 0 | 0.004 | 0.003 | 22.973 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.061 | -0.027 | 19.246 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | -0.009 | -0.013 | 13.899 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.956 | 0.966 | 12.044 | 17.237 | 17.237 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.856 | 0.925 | 6.131 | 28.971 | 28.971 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.024 | 0.005 | 10.246 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.013 | 0.016 | 10.356 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.017 | -0.008 | 12.073 | 1.233 | 1.233 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.014 | 0.002 | 15.009 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.012 | -0.028 | 15.202 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.042 | 0.042 | 17.238 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.866 | 0.929 | 20.936 | 11.847 | 11.847 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.050 | 0.030 | 16.971 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.832 | -0.904 | 18.375 | -14.976 | -14.976 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.064 | -0.019 | 20.249 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.060 | -0.033 | 21.750 | 0.723 | 0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.042 | 0.027 | 17.144 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.013 | -0.007 | 21.125 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.027 | -0.019 | 21.309 | -1.210 | -1.210 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.008 | -0.016 | 21.637 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.012 | -0.003 | 22.035 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.034 | -0.001 | 23.970 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.002 | 0.001 | 24.799 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.004 | -0.010 | 23.814 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.036 | 0.006 | 19.186 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.017 | 0.010 | 20.033 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.047 | -0.017 | 16.618 | -1.000 | -1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.065 | -0.037 | 15.219 | 1.521 | 1.521 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.033 | 0.013 | 18.426 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.010 | -0.011 | 19.476 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.003 | -0.009 | 21.897 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.014 | -0.008 | 23.150 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.786 | -0.885 | 27.106 | -10.009 | -10.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.856 | -0.901 | 30.643 | -9.299 | -9.299 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | 0.010 | 0.005 | 27.121 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.010 | -0.012 | 24.086 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.008 | 0.006 | 22.153 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.030 | 0.005 | 19.678 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.025 | 0.020 | 15.915 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.850 | 0.910 | 18.685 | 13.958 | 13.958 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.036 | -0.048 | 14.074 | 1.418 | 1.418 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.015 | 0.006 | 19.745 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.057 | -0.038 | 20.975 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.094 | -0.030 | 20.554 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.003 | -0.009 | 21.711 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | -0.018 | -0.043 | 18.865 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.826 | -0.902 | 20.113 | -12.975 | -12.975 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.798 | -0.891 | 23.026 | -11.802 | -11.802 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | 0.007 | 0.008 | 16.168 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | -0.013 | 0.019 | 19.251 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.106 | -0.070 | 20.932 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.026 | 0.047 | 20.903 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | -0.016 | -0.020 | 24.148 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.034 | -0.033 | 19.521 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.799 | -0.897 | 26.176 | -10.308 | -10.308 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.897 | -0.938 | 29.721 | -9.204 | -9.204 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.055 | -0.042 | 25.172 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.008 | -0.004 | 27.467 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.001 | 0.012 | 29.707 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.858 | 0.938 | 31.752 | 9.005 | 9.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.859 | 0.954 | 27.139 | 10.952 | 10.952 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.004 | 0.000 | 31.928 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.021 | 0.004 | 32.365 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.068 | 0.052 | 32.255 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.051 | -0.027 | 30.498 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.004 | 0.003 | 25.941 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.014 | 0.013 | 27.795 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.020 | 0.029 | 26.267 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.040 | -0.016 | 26.282 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.075 | 0.037 | 25.770 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.025 | 0.015 | 25.645 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.021 | -0.019 | 27.025 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.016 | 0.001 | 29.779 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.016 | 0.021 | 29.955 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.014 | 0.005 | 28.844 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.932 | 0.972 | 32.200 | 8.139 | 8.139 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.027 | 0.021 | 30.034 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.071 | -0.048 | 33.102 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.004 | -0.001 | 33.660 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.035 | -0.018 | 29.466 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | 0.003 | 0.019 | 29.382 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | -0.011 | 0.009 | 25.122 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.042 | 0.033 | 25.629 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.045 | -0.025 | 23.019 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.017 | 0.011 | 19.232 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.007 | 0.011 | 19.481 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.030 | -0.018 | 21.800 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.897 | 0.953 | 24.068 | 10.682 | 10.682 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | 0.002 | -0.014 | 25.695 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.848 | 0.923 | 28.655 | 8.883 | 8.883 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.008 | -0.001 | 30.058 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.882 | -0.945 | 32.848 | -8.494 | -8.494 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.032 | -0.012 | 33.863 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.030 | 0.001 | 32.894 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.003 | -0.007 | 26.217 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | -0.001 | 0.010 | 30.431 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.878 | 0.936 | 26.668 | 11.191 | 11.191 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.001 | 0.017 | 27.064 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.046 | -0.006 | 23.564 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.905 | 0.918 | 26.776 | 9.838 | 9.838 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.063 | -0.055 | 23.960 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.951 | 0.970 | 23.901 | 11.805 | 11.805 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.017 | 0.015 | 22.330 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.006 | -0.005 | 19.480 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.836 | 0.905 | 19.030 | 14.751 | 14.751 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.039 | -0.016 | 13.683 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.055 | 0.016 | 18.196 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.010 | 0.003 | 14.786 | -0.872 | -0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.044 | 0.010 | 13.481 | 1.129 | 1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.045 | -0.008 | 13.920 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.020 | -0.032 | 10.446 | -1.250 | -1.250 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.007 | 0.001 | 10.391 | 1.525 | 1.525 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.015 | 0.021 | 9.717 | -1.702 | -1.702 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.016 | 0.007 | 8.370 | 1.233 | 1.233 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.005 | 0.009 | 10.385 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.051 | 0.046 | 9.019 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.042 | -0.002 | 11.142 | 1.733 | 1.733 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.057 | 0.026 | 9.836 | -1.606 | -1.606 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.004 | -0.005 | 16.223 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.045 | 0.021 | 18.929 | 0.769 | 0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.068 | -0.023 | 18.841 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.010 | -0.017 | 15.663 | -1.064 | -1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.087 | -0.034 | 12.169 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.037 | 0.004 | 11.058 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.018 | -0.007 | 10.699 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.007 | -0.003 | 5.380 | -2.092 | -2.092 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.006 | 0.014 | 6.854 | 0.696 | 0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.040 | -0.012 | 4.876 | -3.881 | -3.881 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.050 | 0.025 | 6.767 | 3.667 | 3.667 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.025 | 0.019 | 8.479 | -3.600 | -3.600 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.714 | 0.817 | 6.725 | 31.562 | 31.562 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.032 | 0.013 | 10.784 | 1.207 | 1.207 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.046 | 0.006 | 8.506 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.012 | -0.028 | 12.077 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.029 | -0.014 | 6.825 | -1.290 | -1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.014 | 0.008 | 6.463 | 1.731 | 1.731 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.862 | 0.922 | 2.525 | 37.636 | 41.584 | 2.944 | -1.444 | -5.448 | 0.008 |
138 | A | 138 | GLY | 0 | 0.045 | 0.025 | 2.465 | -3.827 | -1.018 | 2.154 | -1.725 | -3.238 | -0.025 |
139 | A | 139 | SER | 0 | -0.043 | -0.028 | 1.922 | -33.252 | -31.506 | 7.030 | -4.245 | -4.531 | -0.051 |
140 | A | 140 | PHE | 0 | -0.010 | -0.018 | 4.463 | 7.430 | 7.713 | 0.000 | -0.036 | -0.247 | 0.000 |
141 | A | 141 | LEU | 0 | 0.055 | 0.045 | 6.822 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.074 | 0.029 | 9.422 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.040 | 0.019 | 12.429 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.031 | -0.023 | 9.985 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.021 | 0.004 | 12.101 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.065 | 0.022 | 13.338 | 1.078 | 1.078 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.043 | -0.023 | 11.950 | 0.804 | 0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.023 | -0.021 | 13.686 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.025 | -0.022 | 12.712 | -1.095 | -1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.025 | -0.034 | 13.349 | 1.502 | 1.502 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.003 | -0.016 | 14.460 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.049 | -0.019 | 17.024 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.928 | -0.950 | 19.943 | -11.676 | -11.676 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.052 | 0.026 | 23.045 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.867 | -0.921 | 24.548 | -10.349 | -10.349 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.016 | 0.000 | 24.482 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.006 | 0.000 | 19.344 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.016 | 0.000 | 19.970 | 0.655 | 0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.060 | 0.012 | 18.141 | -0.906 | -0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.006 | 0.023 | 14.383 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.024 | 0.013 | 9.104 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.031 | 0.044 | 14.734 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.029 | 0.013 | 7.458 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 0 | -0.002 | 0.005 | 11.418 | 1.729 | 1.729 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.005 | 0.015 | 10.594 | 1.255 | 1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.846 | -0.904 | 5.167 | -46.112 | -46.070 | 0.000 | -0.004 | -0.038 | 0.000 |
167 | A | 167 | LEU | 0 | -0.026 | -0.009 | 6.814 | 3.555 | 3.555 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.029 | 0.011 | 7.041 | -2.782 | -2.782 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.029 | -0.019 | 6.362 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.026 | 0.016 | 3.875 | -3.844 | -3.516 | 0.003 | -0.123 | -0.207 | -0.001 |
171 | A | 171 | VAL | 0 | -0.078 | -0.035 | 2.419 | -24.442 | -20.821 | 2.935 | -2.574 | -3.981 | -0.030 |
172 | A | 172 | HIS | 0 | -0.038 | -0.029 | 2.108 | 1.645 | 2.465 | 1.338 | -0.571 | -1.587 | -0.009 |
173 | A | 173 | ALA | 0 | 0.056 | 0.022 | 6.103 | 1.508 | 1.508 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.023 | 0.003 | 9.902 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.029 | -0.004 | 12.652 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.713 | -0.836 | 15.954 | -15.622 | -15.622 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.010 | -0.016 | 18.265 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.966 | -0.967 | 20.924 | -11.276 | -11.276 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.006 | 0.007 | 19.992 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.021 | -0.024 | 20.438 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.045 | 0.005 | 13.208 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.066 | -0.022 | 13.894 | 1.249 | 1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.040 | 0.007 | 14.377 | -1.159 | -1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.038 | -0.017 | 14.378 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.034 | -0.007 | 11.195 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.036 | 0.023 | 14.964 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.724 | -0.792 | 15.494 | -16.247 | -16.247 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.894 | 0.953 | 16.423 | 14.364 | 14.364 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.007 | -0.007 | 14.969 | -1.186 | -1.186 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.007 | -0.019 | 15.343 | 1.107 | 1.107 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.019 | -0.008 | 14.509 | -1.325 | -1.325 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.016 | 0.009 | 12.326 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | -0.008 | 0.001 | 11.244 | -1.771 | -1.771 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.029 | 0.012 | 8.830 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.014 | 0.006 | 10.793 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.012 | -0.007 | 11.093 | -1.901 | -1.901 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.822 | -0.888 | 6.897 | -33.450 | -33.450 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.008 | -0.030 | 10.148 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.023 | -0.016 | 11.566 | -1.689 | -1.689 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.021 | -0.003 | 10.836 | 1.815 | 1.815 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | -0.001 | -0.036 | 14.278 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.015 | 0.002 | 17.072 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.007 | -0.004 | 12.235 | 1.747 | 1.747 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.001 | 0.026 | 12.998 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.004 | -0.006 | 14.982 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.024 | 0.024 | 16.566 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.008 | -0.013 | 12.753 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.006 | 0.002 | 15.832 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.004 | -0.028 | 18.538 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.026 | 0.013 | 17.014 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.012 | -0.006 | 17.595 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | 0.015 | 0.014 | 19.300 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.011 | -0.001 | 22.089 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.047 | -0.032 | 20.018 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.020 | -0.001 | 22.235 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.852 | -0.921 | 18.904 | -13.149 | -13.149 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.872 | 0.908 | 21.878 | 10.222 | 10.222 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.025 | -0.012 | 19.018 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.003 | -0.002 | 20.182 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.009 | 0.007 | 23.416 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.007 | 0.009 | 26.038 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.921 | 0.950 | 28.659 | 8.347 | 8.347 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.043 | -0.013 | 29.134 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.061 | -0.006 | 30.026 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.044 | -0.047 | 26.986 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.024 | 0.012 | 30.351 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.085 | 0.040 | 26.628 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.001 | -0.001 | 27.849 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.826 | -0.879 | 29.084 | -10.212 | -10.212 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.031 | 0.013 | 20.564 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.033 | 0.004 | 24.313 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.032 | 0.003 | 24.565 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | 0.002 | -0.003 | 22.670 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.010 | -0.005 | 20.599 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.026 | 0.009 | 20.007 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.870 | 0.954 | 20.347 | 12.241 | 12.241 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.027 | -0.023 | 17.935 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.036 | -0.006 | 14.758 | -0.918 | -0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.027 | 0.006 | 14.212 | -1.258 | -1.258 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.864 | -0.892 | 15.864 | -16.282 | -16.282 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.006 | 0.005 | 18.370 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.013 | -0.007 | 21.193 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.028 | -0.003 | 23.315 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.007 | -0.032 | 25.974 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.856 | -0.919 | 25.844 | -10.800 | -10.800 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.005 | 0.002 | 21.275 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.020 | -0.010 | 23.843 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.833 | -0.909 | 26.300 | -9.726 | -9.726 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.068 | -0.033 | 21.945 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.031 | -0.014 | 20.272 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.037 | 0.031 | 24.226 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.022 | -0.019 | 26.103 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.030 | 0.017 | 20.780 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.047 | -0.026 | 25.165 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.027 | -0.017 | 27.536 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.048 | -0.015 | 25.563 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.056 | -0.053 | 24.774 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.015 | 0.021 | 28.181 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.035 | -0.001 | 26.026 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.072 | 0.056 | 27.853 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.053 | 0.019 | 24.484 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.011 | -0.011 | 25.809 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.742 | -0.824 | 27.766 | -9.348 | -9.348 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.017 | 0.015 | 21.995 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.059 | -0.038 | 23.152 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.004 | 0.016 | 23.994 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | 0.001 | -0.007 | 23.497 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.013 | -0.003 | 17.498 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.860 | 0.932 | 20.912 | 9.950 | 9.950 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.856 | -0.945 | 23.295 | -10.792 | -10.792 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | 0.002 | 0.013 | 18.455 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.062 | -0.018 | 17.145 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.102 | -0.044 | 20.091 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.080 | -0.050 | 23.000 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.019 | 0.020 | 19.101 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.035 | -0.023 | 14.770 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.027 | -0.004 | 19.253 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.027 | 0.016 | 19.040 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.877 | 0.962 | 19.703 | 12.022 | 12.022 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | -0.002 | -0.009 | 15.277 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.014 | 0.007 | 15.296 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.001 | 0.005 | 14.318 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.005 | 0.011 | 13.475 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.026 | -0.012 | 10.345 | -1.631 | -1.631 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.031 | 0.003 | 11.525 | 1.290 | 1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.050 | -0.018 | 7.495 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.015 | 0.002 | 11.634 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.769 | -0.859 | 7.726 | -28.299 | -28.299 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.708 | -0.802 | 8.888 | -24.392 | -24.392 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.782 | -0.882 | 5.861 | -36.409 | -36.409 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.036 | -0.007 | 9.328 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | -0.002 | -0.005 | 12.671 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.048 | -0.002 | 15.810 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.018 | 0.013 | 18.875 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.704 | -0.770 | 13.584 | -18.041 | -18.041 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.009 | 0.001 | 16.452 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.064 | 0.034 | 18.262 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.904 | 0.971 | 15.920 | 15.628 | 15.628 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.012 | -0.023 | 14.251 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.077 | -0.041 | 19.183 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.088 | -0.058 | 21.972 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.012 | 0.000 | 22.541 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.071 | -0.043 | 22.271 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.926 | -0.955 | 22.068 | -11.841 | -11.841 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 520 | HOH | 0 | 0.004 | -0.009 | 15.470 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 526 | HOH | 0 | -0.043 | -0.032 | 32.577 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 534 | HOH | 0 | -0.008 | -0.028 | 14.530 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 537 | HOH | 0 | -0.027 | -0.043 | 10.847 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 540 | HOH | 0 | 0.021 | -0.004 | 37.075 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 542 | HOH | 0 | -0.028 | -0.034 | 31.493 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 544 | HOH | 0 | -0.055 | -0.052 | 24.166 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 557 | HOH | 0 | -0.028 | -0.027 | 25.377 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 559 | HOH | 0 | -0.044 | -0.034 | 35.798 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 560 | HOH | 0 | -0.046 | -0.047 | 6.038 | -2.356 | -2.356 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 562 | HOH | 0 | -0.041 | -0.037 | 26.790 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 572 | HOH | 0 | -0.005 | 0.000 | 32.641 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 578 | HOH | 0 | -0.009 | -0.019 | 31.141 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 583 | HOH | 0 | -0.023 | -0.020 | 32.269 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 596 | HOH | 0 | -0.027 | -0.033 | 20.111 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 608 | HOH | 0 | -0.042 | -0.043 | 17.544 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 611 | HOH | 0 | -0.029 | -0.051 | 12.140 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 615 | HOH | 0 | -0.021 | -0.024 | 34.166 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 619 | HOH | 0 | -0.019 | -0.027 | 24.711 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 629 | HOH | 0 | -0.058 | -0.049 | 15.582 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 631 | HOH | 0 | -0.016 | -0.026 | 11.640 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 633 | HOH | 0 | -0.001 | -0.006 | 18.531 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 642 | HOH | 0 | 0.051 | 0.040 | 38.276 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 643 | HOH | 0 | -0.003 | -0.001 | 28.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 647 | HOH | 0 | -0.006 | -0.009 | 11.813 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 648 | HOH | 0 | -0.022 | -0.017 | 32.355 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 676 | HOH | 0 | 0.002 | -0.009 | 19.964 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 682 | HOH | 0 | -0.009 | -0.012 | 13.954 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 685 | HOH | 0 | -0.011 | -0.050 | 19.739 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 687 | HOH | 0 | -0.007 | -0.009 | 11.019 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 689 | HOH | 0 | 0.015 | -0.002 | 30.396 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 693 | HOH | 0 | -0.037 | -0.033 | 21.015 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 708 | HOH | 0 | 0.004 | -0.006 | 32.242 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 717 | HOH | 0 | 0.010 | 0.001 | 19.367 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 718 | HOH | 0 | -0.017 | -0.013 | 33.855 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 800 | HOH | 0 | -0.026 | -0.021 | 37.469 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 829 | HOH | 0 | 0.034 | 0.028 | 30.883 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |