FMODB ID: LL3G9
Calculation Name: 6W4B-AB-Xray101
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 6W4B
Chain ID: AB
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-04-16
Reference: K. Kato, Y. Handa, Y. Kawashima, K. Fukuzawa et. Al., FMO Calculation for SARS Cov-2 related proteins. To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 225 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2483151.747973 |
---|---|
FMO2-HF: Nuclear repulsion | 2395813.856844 |
FMO2-HF: Total energy | -87337.891129 |
FMO2-MP2: Total energy | -87588.447218 |
3D Structure
Ligand structure
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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER )
Summations of interaction energy for
fragment #1(A:6:SER )
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. |
0.215 | 2.783 | 0.762 | -1.261 | -2.069 | 0.007 |
Interaction energy analysis for fragmet #1(A:6:SER )
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 8 | VAL | 0 | -0.011 | 2.705 | 0.383 | 2.797 | 0.764 | -1.239 | -1.939 | 0.007 | |
4 | A | 9 | ALA | 0 | 0.050 | 5.273 | -0.180 | -0.116 | -0.001 | -0.009 | -0.054 | 0.000 | |
5 | A | 10 | LEU | 0 | -0.015 | 9.028 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | A | 11 | ARG | 1 | 0.940 | 11.418 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | A | 12 | GLN | 0 | 0.039 | 14.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | A | 13 | MET | 0 | -0.073 | 17.748 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | A | 14 | SER | 0 | 0.036 | 20.655 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | A | 15 | CYS | 0 | -0.056 | 22.763 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | A | 16 | ALA | 0 | 0.046 | 24.843 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | A | 17 | ALA | 0 | 0.023 | 26.124 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | A | 18 | GLY | 0 | 0.081 | 28.087 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | A | 19 | THR | 0 | 0.038 | 30.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | A | 20 | THR | 0 | 0.010 | 32.851 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | A | 21 | GLN | 0 | 0.052 | 28.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | A | 22 | THR | 0 | 0.015 | 32.405 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | A | 23 | ALA | 0 | -0.028 | 33.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | A | 24 | CYS | 0 | -0.103 | 29.513 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | A | 25 | THR | 0 | -0.035 | 31.406 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | A | 26 | ASP | -1 | -0.917 | 31.951 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | A | 27 | ASP | -1 | -0.917 | 27.731 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | A | 28 | ASN | 0 | -0.004 | 29.408 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | A | 29 | ALA | 0 | -0.012 | 25.148 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | A | 30 | LEU | 0 | -0.005 | 20.774 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | A | 31 | ALA | 0 | 0.032 | 18.982 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
27 | A | 32 | TYR | 0 | 0.035 | 14.712 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
28 | A | 33 | TYR | 0 | -0.024 | 13.616 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
29 | A | 34 | ASN | 0 | 0.033 | 6.705 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
30 | A | 35 | THR | 0 | -0.003 | 8.736 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | A | 36 | THR | 0 | -0.003 | 7.190 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 | |
32 | A | 37 | LYS | 1 | 0.949 | 9.312 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | A | 38 | GLY | 0 | 0.067 | 11.476 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | A | 39 | GLY | 0 | -0.020 | 14.108 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
35 | A | 40 | ARG | 1 | 0.950 | 13.167 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | A | 41 | PHE | 0 | -0.033 | 9.662 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | A | 42 | VAL | 0 | 0.053 | 12.578 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | A | 43 | LEU | 0 | -0.063 | 10.002 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | A | 44 | ALA | 0 | 0.037 | 14.314 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | A | 45 | LEU | 0 | -0.023 | 17.579 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | A | 46 | LEU | 0 | 0.001 | 21.012 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | A | 47 | SER | 0 | 0.006 | 22.986 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | A | 48 | ASP | -1 | -0.805 | 26.726 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | A | 49 | LEU | 0 | 0.033 | 29.560 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | A | 50 | GLN | 0 | 0.020 | 29.582 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | A | 51 | ASP | -1 | -0.902 | 31.152 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | A | 52 | LEU | 0 | -0.070 | 27.003 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | A | 53 | LYS | 1 | 0.955 | 27.899 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | A | 54 | TRP | 0 | -0.001 | 26.115 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | A | 55 | ALA | 0 | 0.049 | 23.281 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | A | 56 | ARG | 1 | 0.951 | 24.889 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | A | 57 | PHE | 0 | 0.006 | 20.700 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | A | 58 | PRO | 0 | 0.013 | 24.326 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | A | 59 | LYS | 1 | 0.841 | 23.581 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | A | 60 | SER | 0 | 0.002 | 21.549 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | A | 61 | ASP | -1 | -0.849 | 23.601 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | A | 62 | GLY | 0 | 0.072 | 25.931 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | A | 63 | THR | 0 | -0.077 | 27.419 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | A | 64 | GLY | 0 | 0.051 | 28.359 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | A | 65 | THR | 0 | -0.046 | 26.913 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
61 | A | 66 | ILE | 0 | -0.038 | 21.393 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
62 | A | 67 | TYR | 0 | 0.012 | 24.907 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | A | 68 | THR | 0 | -0.041 | 19.858 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
64 | A | 69 | GLU | -1 | -0.854 | 23.004 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
65 | A | 70 | LEU | 0 | -0.045 | 22.370 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
66 | A | 71 | GLU | -1 | -0.828 | 20.437 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 | |
67 | A | 72 | PRO | 0 | -0.020 | 23.955 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
68 | A | 73 | PRO | 0 | -0.024 | 25.034 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
69 | A | 74 | CYS | -1 | -0.802 | 23.443 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 | |
70 | A | 75 | ARG | 1 | 0.753 | 25.607 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
71 | A | 76 | PHE | 0 | 0.036 | 23.807 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
72 | A | 77 | VAL | 0 | 0.042 | 27.532 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | A | 78 | THR | 0 | -0.063 | 25.701 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
74 | A | 79 | ASP | -1 | -0.796 | 28.263 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 | |
75 | A | 80 | THR | 0 | -0.119 | 29.628 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | A | 81 | PRO | 0 | 0.043 | 31.448 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | A | 82 | LYS | 1 | 0.909 | 34.280 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | A | 83 | GLY | 0 | 0.051 | 35.948 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | A | 84 | PRO | 0 | 0.018 | 32.960 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | A | 85 | LYS | 1 | 0.900 | 30.445 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | A | 86 | VAL | 0 | 0.006 | 30.593 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
82 | A | 87 | LYS | 1 | 0.774 | 26.240 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | A | 88 | TYR | 0 | 0.038 | 26.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | A | 89 | LEU | 0 | -0.032 | 19.196 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | A | 90 | TYR | 0 | 0.008 | 22.270 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | A | 91 | PHE | 0 | 0.061 | 15.664 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | A | 92 | ILE | 0 | 0.005 | 16.635 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | A | 93 | LYS | 1 | 0.875 | 18.447 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | A | 94 | GLY | 0 | -0.015 | 18.593 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | A | 95 | LEU | 0 | -0.048 | 12.394 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | A | 96 | ASN | 0 | 0.074 | 9.536 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | A | 97 | ASN | 0 | 0.055 | 13.250 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | A | 98 | LEU | 0 | 0.005 | 5.919 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | A | 99 | ASN | 0 | 0.017 | 8.412 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | A | 100 | ARG | 1 | 0.812 | 10.382 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | A | 101 | GLY | 0 | 0.053 | 12.316 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | A | 102 | MET | 0 | -0.031 | 6.432 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | A | 103 | VAL | 0 | 0.031 | 10.855 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | A | 104 | LEU | 0 | 0.011 | 14.238 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | A | 105 | GLY | 0 | -0.028 | 13.247 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | A | 106 | SER | 0 | -0.006 | 13.284 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
102 | A | 107 | LEU | 0 | -0.024 | 14.776 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
103 | A | 108 | ALA | 0 | 0.020 | 17.737 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | A | 109 | ALA | 0 | -0.048 | 16.285 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
105 | A | 110 | THR | 0 | -0.067 | 17.296 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
106 | A | 111 | VAL | 0 | -0.024 | 19.972 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
107 | A | 112 | ARG | 1 | 0.923 | 23.016 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 | |
108 | A | 113 | LEU | 0 | 0.009 | 22.424 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
109 | A | 114 | GLN | -1 | -0.962 | 26.547 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 | |
110 | B | -1 | ASN | 0 | -0.014 | 35.537 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
111 | B | 0 | ALA | 0 | -0.009 | 33.719 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
112 | B | 1 | MET | 0 | 0.009 | 28.093 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
113 | B | 2 | ASN | 0 | -0.036 | 32.042 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | B | 3 | ASN | 0 | -0.055 | 25.025 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | B | 4 | GLU | -1 | -0.788 | 27.511 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | B | 5 | LEU | 0 | -0.032 | 21.188 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | B | 6 | SER | 0 | -0.019 | 25.132 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | B | 7 | PRO | 0 | 0.033 | 24.506 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | B | 8 | VAL | 0 | -0.044 | 20.369 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
120 | B | 9 | ALA | 0 | 0.011 | 21.375 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
121 | B | 10 | LEU | 0 | -0.024 | 15.063 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
122 | B | 11 | ARG | 1 | 0.936 | 19.169 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 | |
123 | B | 12 | GLN | 0 | 0.018 | 16.671 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | B | 13 | MET | 0 | -0.083 | 20.054 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | B | 14 | SER | 0 | 0.027 | 21.393 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | B | 15 | CYS | 0 | -0.027 | 21.642 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | B | 16 | ALA | 0 | 0.029 | 23.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | B | 17 | ALA | 0 | 0.029 | 20.835 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
129 | B | 18 | GLY | 0 | 0.076 | 22.586 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
130 | B | 19 | THR | 0 | 0.057 | 22.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
131 | B | 20 | THR | 0 | -0.012 | 23.893 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
132 | B | 21 | GLN | 0 | 0.063 | 26.896 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
133 | B | 22 | THR | 0 | 0.012 | 28.637 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
134 | B | 23 | ALA | 0 | -0.049 | 26.805 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
135 | B | 24 | CYS | 0 | -0.088 | 25.582 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
136 | B | 25 | THR | 0 | 0.010 | 26.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
137 | B | 26 | ASP | -1 | -0.848 | 26.802 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
138 | B | 27 | ASP | -1 | -0.936 | 25.025 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 | |
139 | B | 28 | ASN | 0 | 0.036 | 23.168 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
140 | B | 29 | ALA | 0 | -0.049 | 18.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | B | 30 | LEU | 0 | 0.024 | 17.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | B | 31 | ALA | 0 | 0.014 | 17.005 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
143 | B | 32 | TYR | 0 | -0.012 | 14.383 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
144 | B | 33 | TYR | 0 | -0.024 | 16.847 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
145 | B | 34 | ASN | 0 | 0.072 | 18.852 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | B | 35 | THR | 0 | -0.048 | 21.046 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
147 | B | 36 | THR | 0 | 0.039 | 24.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | B | 37 | LYS | 1 | 1.003 | 26.421 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | B | 38 | GLY | 0 | -0.040 | 28.944 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | B | 39 | GLY | 0 | 0.043 | 28.456 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
151 | B | 40 | ARG | 1 | 0.933 | 24.046 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | B | 41 | PHE | 0 | 0.019 | 19.089 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | B | 42 | VAL | 0 | 0.001 | 18.205 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | B | 43 | LEU | 0 | -0.030 | 14.421 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | B | 44 | ALA | 0 | 0.000 | 12.084 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | B | 45 | LEU | 0 | -0.010 | 13.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | B | 46 | LEU | 0 | -0.009 | 11.814 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | B | 47 | SER | 0 | 0.006 | 14.477 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | B | 48 | ASP | -1 | -0.820 | 14.858 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | B | 49 | LEU | 0 | 0.036 | 16.724 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | B | 50 | GLN | 0 | -0.013 | 14.243 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | B | 51 | ASP | -1 | -0.902 | 15.829 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | B | 52 | LEU | 0 | -0.027 | 17.460 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | B | 53 | LYS | 1 | 0.932 | 18.024 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | B | 54 | TRP | 0 | -0.007 | 20.226 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
166 | B | 55 | ALA | 0 | 0.051 | 20.497 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
167 | B | 56 | ARG | 1 | 0.862 | 22.576 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
168 | B | 57 | PHE | 0 | 0.025 | 20.292 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | B | 58 | PRO | 0 | 0.023 | 26.367 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
170 | B | 59 | LYS | 1 | 0.862 | 28.875 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
171 | B | 60 | SER | 0 | -0.018 | 29.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
172 | B | 61 | ASP | -1 | -0.849 | 30.967 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | B | 62 | GLY | 0 | 0.060 | 34.063 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | B | 63 | THR | 0 | -0.075 | 35.374 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | B | 64 | GLY | 0 | 0.047 | 34.489 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | B | 65 | THR | 0 | -0.033 | 30.239 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | B | 66 | ILE | 0 | -0.042 | 25.556 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | B | 67 | TYR | 0 | 0.035 | 25.618 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | B | 68 | THR | 0 | -0.077 | 19.995 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | B | 69 | GLU | -1 | -0.791 | 20.144 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | B | 70 | LEU | 0 | -0.043 | 16.337 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | B | 71 | GLU | -1 | -0.851 | 11.883 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | B | 72 | PRO | 0 | -0.034 | 12.179 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | B | 73 | PRO | 0 | 0.004 | 11.284 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | B | 74 | CYS | 0 | -0.053 | 5.893 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | B | 75 | ARG | 1 | 0.959 | 7.397 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | B | 76 | PHE | 0 | -0.028 | 5.479 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | B | 77 | VAL | 0 | 0.018 | 6.817 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | B | 78 | THR | 0 | -0.034 | 9.380 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | B | 79 | ASP | -1 | -0.737 | 12.032 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | B | 80 | THR | 0 | -0.049 | 14.843 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | B | 81 | PRO | 0 | 0.006 | 17.933 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | B | 82 | LYS | 1 | 0.882 | 21.347 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | B | 83 | GLY | 0 | 0.060 | 20.017 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | B | 84 | PRO | 0 | 0.021 | 14.502 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | B | 85 | LYS | 1 | 0.938 | 15.125 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | B | 86 | VAL | 0 | -0.016 | 10.879 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | B | 87 | LYS | 1 | 0.833 | 11.194 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | B | 88 | TYR | 0 | 0.011 | 10.397 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | B | 89 | LEU | 0 | -0.011 | 7.875 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | B | 90 | TYR | 0 | -0.001 | 10.290 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | B | 91 | PHE | 0 | 0.070 | 6.748 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | B | 92 | ILE | 0 | 0.046 | 12.395 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | B | 93 | LYS | 1 | 0.818 | 14.997 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | B | 94 | GLY | 0 | 0.035 | 16.884 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | B | 95 | LEU | 0 | -0.052 | 12.169 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | B | 96 | ASN | 0 | 0.096 | 13.972 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | B | 97 | ASN | 0 | 0.056 | 9.532 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | B | 98 | LEU | 0 | 0.016 | 11.016 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | B | 99 | ASN | 0 | 0.023 | 12.762 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | B | 100 | ARG | 1 | 0.746 | 8.449 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | B | 101 | GLY | 0 | 0.029 | 8.319 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | B | 102 | MET | 0 | -0.012 | 9.385 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | B | 103 | VAL | 0 | 0.020 | 9.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | B | 104 | LEU | 0 | -0.014 | 4.273 | -0.113 | -0.023 | -0.001 | -0.013 | -0.076 | 0.000 | |
216 | B | 105 | GLY | 0 | 0.001 | 7.861 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | B | 106 | SER | 0 | 0.008 | 10.696 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | B | 107 | LEU | 0 | -0.023 | 7.851 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | B | 108 | ALA | 0 | 0.002 | 8.987 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | B | 109 | ALA | 0 | -0.029 | 10.812 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | B | 110 | THR | 0 | -0.051 | 13.884 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | B | 111 | VAL | 0 | -0.044 | 11.861 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | B | 112 | ARG | 1 | 0.829 | 13.150 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | B | 113 | LEU | 0 | -0.045 | 7.263 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | B | 114 | GLN | -1 | -0.937 | 6.023 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |