FMODB ID: 98482
Calculation Name: 2OTP-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTP
Chain ID: A
UniProt ID: Q8N149
Base Structure: X-ray
Registration Date: 2023-09-21
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 192 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1833685.748352 |
---|---|
FMO2-HF: Nuclear repulsion | 1757594.207562 |
FMO2-HF: Total energy | -76091.54079 |
FMO2-MP2: Total energy | -76313.557297 |
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:3:LEU)
Summations of interaction energy for
fragment #1(A:3:LEU)
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. |
-3.106 | 1.29 | 0.52 | -1.394 | -3.518 | 0 |
Interaction energy analysis for fragmet #1(A:3:LEU)
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 | 5 | LYS | 1 | 0.924 | 1.001 | 3.810 | -1.486 | -0.232 | -0.011 | -0.526 | -0.717 | 0.003 |
4 | A | 6 | PRO | 0 | -0.037 | -0.025 | 6.481 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | THR | 0 | -0.030 | -0.015 | 9.036 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | LEU | 0 | -0.010 | -0.013 | 12.432 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | TRP | 0 | 0.035 | 0.021 | 15.451 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ALA | 0 | 0.023 | 0.003 | 19.090 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | GLU | -1 | -0.866 | -0.914 | 21.746 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | PRO | 0 | -0.023 | -0.003 | 23.594 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLY | 0 | 0.098 | 0.041 | 26.210 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | SER | 0 | -0.034 | -0.027 | 24.615 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | VAL | 0 | -0.019 | -0.013 | 26.405 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ILE | 0 | 0.012 | 0.015 | 28.668 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | ILE | 0 | 0.044 | 0.028 | 31.591 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | GLN | 0 | 0.024 | 0.018 | 34.293 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | GLY | 0 | -0.010 | 0.008 | 34.455 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | SER | 0 | -0.015 | -0.022 | 32.884 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | PRO | 0 | -0.021 | -0.012 | 30.905 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | VAL | 0 | -0.007 | 0.007 | 26.325 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | THR | 0 | 0.001 | -0.010 | 21.919 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | LEU | 0 | 0.007 | 0.019 | 19.380 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ARG | 1 | 0.823 | 0.902 | 17.057 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | CYS | 0 | 0.071 | 0.043 | 12.279 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLN | 0 | -0.001 | -0.001 | 12.289 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | GLY | 0 | 0.074 | 0.018 | 8.207 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | SER | 0 | -0.032 | 0.009 | 4.697 | 0.122 | 0.206 | -0.001 | -0.005 | -0.077 | 0.000 |
28 | A | 30 | LEU | 0 | 0.031 | -0.007 | 6.835 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | GLN | 0 | -0.055 | -0.003 | 4.435 | -0.183 | -0.032 | -0.001 | -0.007 | -0.143 | 0.000 |
30 | A | 32 | ALA | 0 | -0.037 | -0.017 | 7.671 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLU | -1 | -0.774 | -0.887 | 8.999 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | GLU | -1 | -0.895 | -0.954 | 10.101 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | TYR | 0 | -0.063 | -0.041 | 10.974 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | HIS | 0 | 0.020 | 0.003 | 12.197 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | LEU | 0 | -0.014 | 0.026 | 13.820 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | TYR | 0 | -0.045 | -0.043 | 16.746 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | ARG | 1 | 0.956 | 1.011 | 17.871 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | GLU | -1 | -0.884 | -0.941 | 20.084 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ASN | 0 | -0.018 | -0.022 | 23.003 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | LYS | 1 | 0.962 | 0.977 | 20.419 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | SER | 0 | 0.092 | 0.097 | 20.044 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ALA | 0 | 0.121 | 0.077 | 20.562 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | SER | 0 | -0.094 | -0.117 | 17.357 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | TRP | 0 | -0.100 | -0.020 | 19.090 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | VAL | 0 | 0.041 | 0.016 | 15.190 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ARG | 1 | 0.907 | 0.971 | 16.664 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ARG | 1 | 0.775 | 0.862 | 13.782 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ILE | 0 | -0.077 | -0.035 | 13.994 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | GLN | 0 | 0.045 | 0.010 | 15.398 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | GLU | -1 | -0.881 | -0.923 | 14.759 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | PRO | 0 | -0.054 | -0.016 | 15.940 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLY | 0 | 0.053 | 0.017 | 15.403 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | LYS | 1 | 0.874 | 0.934 | 16.702 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASN | 0 | 0.014 | -0.006 | 13.711 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | GLY | 0 | 0.055 | 0.026 | 15.014 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLN | 0 | -0.116 | -0.067 | 16.483 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | PHE | 0 | 0.016 | 0.002 | 15.736 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | PRO | 0 | -0.017 | -0.016 | 21.203 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | ILE | 0 | 0.018 | 0.005 | 24.904 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | PRO | 0 | -0.014 | 0.002 | 27.754 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | SER | 0 | 0.042 | 0.021 | 31.363 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ILE | 0 | -0.026 | 0.005 | 27.625 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | THR | 0 | 0.010 | -0.035 | 30.828 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | TRP | 0 | 0.056 | -0.010 | 31.286 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLU | -1 | -0.932 | -0.947 | 29.479 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | HIS | 0 | 0.003 | 0.032 | 26.433 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ALA | 0 | 0.013 | 0.030 | 26.106 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLY | 0 | 0.065 | 0.028 | 24.777 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ARG | 1 | 0.857 | 0.929 | 16.868 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | TYR | 0 | -0.054 | -0.052 | 18.814 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | HIS | 0 | 0.088 | 0.046 | 13.305 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | GLN | 0 | -0.032 | -0.054 | 7.852 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | TYR | 0 | -0.024 | -0.020 | 3.452 | -0.178 | 0.473 | 0.038 | -0.204 | -0.484 | -0.001 |
74 | A | 77 | TYR | 0 | -0.032 | 0.008 | 6.593 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | SER | 0 | 0.021 | 0.003 | 5.069 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | HIS | 0 | 0.016 | 0.016 | 6.983 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | ASN | 0 | -0.044 | -0.024 | 7.540 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | HIS | 0 | 0.006 | 0.015 | 2.614 | -1.555 | -0.461 | 0.439 | -0.362 | -1.172 | -0.002 |
79 | A | 82 | SER | 0 | 0.004 | 0.001 | 4.742 | 0.087 | 0.167 | -0.001 | -0.005 | -0.073 | 0.000 |
80 | A | 83 | SER | 0 | -0.017 | -0.019 | 3.069 | -1.160 | -0.469 | 0.056 | -0.217 | -0.529 | 0.000 |
81 | A | 84 | GLU | -1 | -0.930 | -0.961 | 3.504 | 0.792 | 1.197 | 0.002 | -0.066 | -0.341 | 0.000 |
82 | A | 85 | TYR | 0 | -0.035 | -0.035 | 5.278 | 0.059 | 0.045 | -0.001 | -0.002 | 0.018 | 0.000 |
83 | A | 86 | SER | 0 | 0.028 | 0.009 | 7.935 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | ASP | -1 | -0.869 | -0.929 | 10.374 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | PRO | 0 | -0.070 | -0.041 | 13.696 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | LEU | 0 | -0.020 | 0.003 | 16.583 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | GLU | -1 | -0.921 | -0.970 | 19.345 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | LEU | 0 | -0.044 | -0.004 | 22.954 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | VAL | 0 | 0.007 | -0.004 | 25.210 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | VAL | 0 | 0.010 | 0.026 | 28.838 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | THR | 0 | -0.032 | -0.034 | 31.992 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | GLY | 0 | -0.003 | -0.011 | 35.294 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ALA | 0 | -0.008 | 0.007 | 37.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | TYR | 0 | 0.006 | -0.009 | 36.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | SER | 0 | -0.003 | -0.005 | 41.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | LYS | 1 | 0.868 | 0.945 | 43.011 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | PRO | 0 | 0.083 | 0.026 | 40.983 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | THR | 0 | -0.066 | -0.038 | 44.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | LEU | 0 | 0.037 | 0.038 | 42.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | SER | 0 | -0.008 | -0.012 | 45.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | ALA | 0 | -0.009 | 0.001 | 48.020 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | LEU | 0 | -0.022 | 0.041 | 48.793 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | PRO | 0 | -0.004 | -0.021 | 49.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | SER | 0 | 0.028 | -0.029 | 53.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | PRO | 0 | 0.022 | -0.003 | 50.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | VAL | 0 | -0.015 | 0.013 | 50.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | VAL | 0 | 0.029 | 0.019 | 48.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | THR | 0 | 0.007 | 0.005 | 51.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | LEU | 0 | 0.003 | -0.015 | 49.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | GLY | 0 | -0.009 | 0.005 | 46.568 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | GLY | 0 | -0.003 | 0.019 | 47.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | ASN | 0 | -0.011 | -0.014 | 46.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | VAL | 0 | -0.013 | -0.010 | 45.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | THR | 0 | -0.023 | -0.018 | 45.637 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | LEU | 0 | 0.020 | 0.016 | 42.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | GLN | 0 | 0.014 | 0.007 | 44.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | CYS | 0 | -0.001 | 0.004 | 41.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | VAL | 0 | 0.009 | -0.001 | 44.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | SER | 0 | 0.044 | 0.003 | 44.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLN | 0 | -0.009 | 0.003 | 46.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | VAL | 0 | -0.031 | -0.005 | 44.698 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ALA | 0 | -0.004 | 0.004 | 44.942 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | PHE | 0 | 0.001 | -0.017 | 39.636 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | ASP | -1 | -0.934 | -0.959 | 37.848 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | GLY | 0 | 0.032 | 0.012 | 35.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | PHE | 0 | -0.062 | -0.027 | 36.012 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | ILE | 0 | -0.013 | -0.009 | 32.148 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | LEU | 0 | 0.001 | 0.019 | 35.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | CYS | 0 | -0.078 | -0.071 | 31.129 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | LYS | 1 | 0.936 | 0.965 | 35.440 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | GLU | -1 | -0.837 | -0.927 | 35.944 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | GLY | 0 | -0.053 | -0.028 | 36.196 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | GLU | -1 | -0.973 | -0.991 | 36.643 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ASP | -1 | -0.920 | -0.953 | 34.402 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | GLU | -1 | -0.940 | -0.943 | 29.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | HIS | 0 | -0.016 | -0.012 | 32.163 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | PRO | 0 | -0.020 | 0.004 | 32.547 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | GLN | 0 | 0.000 | 0.030 | 30.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | LEU | 0 | -0.034 | -0.023 | 30.539 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | ASN | 0 | -0.003 | -0.026 | 28.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | SER | 0 | -0.017 | -0.001 | 30.228 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | HIS | 0 | 0.036 | 0.027 | 27.736 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | SER | 0 | 0.036 | 0.004 | 30.444 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | HIS | 0 | -0.083 | -0.045 | 25.131 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | ALA | 0 | 0.061 | 0.035 | 29.336 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | ARG | 1 | 0.937 | 0.972 | 29.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | GLY | 0 | -0.011 | -0.002 | 29.728 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | TRP | 0 | -0.004 | -0.016 | 30.178 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | SER | 0 | 0.007 | 0.028 | 30.513 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | TRP | 0 | 0.050 | 0.000 | 25.863 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | ALA | 0 | -0.026 | 0.004 | 30.292 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | ILE | 0 | 0.001 | 0.010 | 25.993 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | PHE | 0 | 0.008 | -0.010 | 27.946 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | SER | 0 | 0.025 | 0.016 | 25.604 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | VAL | 0 | -0.014 | -0.001 | 26.332 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | GLY | 0 | 0.025 | 0.023 | 25.535 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | PRO | 0 | 0.000 | -0.025 | 25.929 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | VAL | 0 | -0.023 | 0.002 | 25.210 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | SER | 0 | 0.010 | -0.022 | 27.881 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | PRO | 0 | -0.048 | -0.006 | 28.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | SER | 0 | 0.052 | 0.015 | 31.327 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | ARG | 1 | 0.936 | 0.958 | 34.158 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | ARG | 1 | 0.871 | 0.922 | 31.123 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | TRP | 0 | 0.039 | 0.017 | 27.399 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | SER | 0 | -0.021 | -0.006 | 29.069 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | TYR | 0 | 0.013 | 0.013 | 28.603 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | ARG | 1 | 0.917 | 0.946 | 30.380 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | CYS | 0 | 0.001 | 0.002 | 31.117 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | TYR | 0 | 0.022 | -0.002 | 33.552 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | ALA | 0 | 0.019 | 0.007 | 35.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | TYR | 0 | -0.026 | -0.013 | 37.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | ASP | -1 | -0.773 | -0.868 | 39.763 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | SER | 0 | 0.011 | -0.006 | 42.365 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | ASN | 0 | -0.107 | -0.063 | 44.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | SER | 0 | -0.035 | -0.026 | 46.200 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | PRO | 0 | 0.013 | 0.018 | 44.686 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | TYR | 0 | 0.004 | 0.004 | 45.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | VAL | 0 | -0.032 | -0.004 | 46.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | TRP | 0 | -0.049 | -0.028 | 40.958 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | SER | 0 | 0.003 | -0.001 | 37.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | LEU | 0 | -0.011 | -0.012 | 38.121 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | PRO | 0 | -0.010 | 0.004 | 35.894 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | SER | 0 | 0.000 | 0.005 | 30.829 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | ASP | -1 | -0.914 | -0.962 | 28.794 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | LEU | 0 | -0.077 | -0.030 | 29.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | LEU | 0 | 0.065 | 0.044 | 23.316 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | GLU | -1 | -0.911 | -0.957 | 25.764 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | LEU | 0 | -0.012 | 0.002 | 23.367 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | LEU | 0 | -0.012 | -0.004 | 19.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | VAL | 0 | 0.002 | -0.007 | 21.222 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | PRO | 0 | -0.019 | 0.009 | 19.327 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | GLY | 0 | 0.030 | 0.011 | 21.735 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |