FMODB ID: R9R88
Calculation Name: 1M9U-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1M9U
Chain ID: A
UniProt ID: Q8MX72
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptH |
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 | 237 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2737744.20102 |
---|---|
FMO2-HF: Nuclear repulsion | 2649475.862754 |
FMO2-HF: Total energy | -88268.338266 |
FMO2-MP2: Total energy | -88521.351632 |
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:16:VAL)
Summations of interaction energy for
fragment #1(A:16:VAL)
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. |
-17.058 | -33.124 | 63.432 | -23.808 | -23.561 | -0.115 |
Interaction energy analysis for fragmet #1(A:16:VAL)
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 | 18 | GLY | 0 | 0.023 | 0.023 | 3.601 | -0.228 | 1.909 | 0.024 | -0.968 | -1.194 | 0.004 |
4 | A | 19 | GLY | 0 | -0.031 | 0.004 | 2.411 | -0.258 | 0.667 | 1.160 | -0.960 | -1.125 | -0.001 |
5 | A | 20 | THR | 0 | -0.019 | -0.009 | 3.074 | 0.041 | -0.742 | 0.081 | 0.939 | -0.237 | 0.000 |
6 | A | 21 | ASN | 0 | 0.036 | 0.004 | 5.729 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 22 | ALA | 0 | -0.027 | 0.000 | 7.053 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 23 | SER | 0 | -0.033 | -0.023 | 8.845 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 24 | PRO | 0 | 0.009 | -0.012 | 12.131 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 25 | GLY | 0 | -0.003 | -0.001 | 14.054 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 26 | GLU | -1 | -0.839 | -0.895 | 10.646 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 27 | PHE | 0 | -0.001 | -0.010 | 7.654 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 28 | PRO | 0 | 0.005 | 0.001 | 11.399 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 29 | TRP | 0 | 0.034 | 0.027 | 10.862 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 30 | GLN | 0 | -0.022 | -0.008 | 7.358 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 31 | LEU | 0 | -0.007 | -0.002 | 11.152 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 32 | SER | 0 | 0.001 | 0.018 | 10.451 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 33 | GLN | 0 | 0.066 | 0.016 | 11.691 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 34 | GLN | 0 | 0.023 | 0.019 | 13.510 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 35 | ARG | 1 | 1.021 | 1.003 | 15.638 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 36 | GLN | 0 | -0.029 | -0.018 | 17.599 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 37 | SER | 0 | -0.034 | -0.007 | 18.929 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 38 | GLY | 0 | -0.009 | 0.008 | 21.400 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 38 | SER | 0 | -0.016 | -0.018 | 20.301 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 38 | TRP | 0 | -0.017 | -0.010 | 18.965 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 39 | SER | 0 | 0.039 | 0.026 | 14.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 40 | HIS | 1 | 0.847 | 0.905 | 7.680 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 41 | SER | 0 | -0.028 | -0.003 | 11.930 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 42 | CYS | 0 | -0.170 | -0.080 | 9.383 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 43 | GLY | 0 | 0.000 | 0.007 | 8.287 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 44 | ALA | 0 | 0.026 | 0.004 | 9.176 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 45 | SER | 0 | -0.005 | 0.003 | 11.519 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 46 | LEU | 0 | -0.029 | 0.008 | 13.723 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 47 | LEU | 0 | -0.019 | 0.001 | 17.158 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 48 | SER | 0 | 0.016 | -0.016 | 19.730 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 49 | SER | 0 | 0.048 | 0.023 | 21.753 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 50 | THR | 0 | 0.039 | 0.019 | 24.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 51 | SER | 0 | 0.049 | 0.026 | 21.843 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 52 | ALA | 0 | 0.004 | 0.015 | 16.560 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 53 | LEU | 0 | 0.000 | 0.011 | 15.132 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 54 | SER | 0 | 0.034 | 0.012 | 13.748 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 55 | ALA | 0 | 0.018 | 0.001 | 12.997 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 56 | SER | 0 | 0.002 | -0.021 | 14.990 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 57 | HIS | 1 | 0.785 | 0.860 | 11.076 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 59 | VAL | 0 | -0.007 | -0.005 | 15.028 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 60 | ASP | -1 | -0.873 | -0.936 | 18.591 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 60 | GLY | 0 | -0.009 | 0.011 | 20.325 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 60 | VAL | 0 | -0.114 | -0.049 | 18.576 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | LEU | 0 | 0.008 | 0.002 | 21.972 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | PRO | 0 | 0.080 | 0.027 | 23.320 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | ASN | 0 | 0.066 | 0.026 | 23.795 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | ASN | 0 | -0.096 | -0.031 | 22.231 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | ILE | 0 | 0.016 | 0.004 | 18.022 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | ARG | 1 | 0.883 | 0.946 | 18.642 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | VAL | 0 | -0.004 | 0.003 | 15.548 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | ILE | 0 | -0.015 | -0.014 | 15.061 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | ALA | 0 | 0.026 | 0.000 | 14.797 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | GLY | 0 | 0.026 | -0.004 | 15.687 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | LEU | 0 | -0.014 | 0.016 | 12.259 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | TRP | 0 | -0.021 | -0.027 | 11.169 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | GLN | 0 | 0.022 | -0.003 | 11.139 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | GLN | 0 | -0.069 | -0.058 | 9.602 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | SER | 0 | -0.105 | -0.081 | 13.593 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | ASP | -1 | -0.902 | -0.953 | 16.438 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | THR | 0 | -0.014 | -0.006 | 17.536 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 78 | SER | 0 | -0.048 | -0.013 | 19.298 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 79 | GLY | 0 | -0.011 | -0.004 | 20.627 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 80 | THR | 0 | -0.027 | -0.006 | 17.742 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 81 | GLN | 0 | -0.028 | -0.023 | 19.408 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 82 | THR | 0 | -0.011 | -0.003 | 19.398 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 83 | ALA | 0 | 0.007 | 0.024 | 20.466 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 84 | ASN | 0 | 0.006 | -0.018 | 20.975 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 85 | VAL | 0 | -0.019 | -0.016 | 19.728 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 86 | ASP | -1 | -0.944 | -0.968 | 22.924 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 87 | SER | 0 | -0.028 | -0.025 | 25.171 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 88 | TYR | 0 | -0.009 | -0.029 | 21.640 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 89 | THR | 0 | -0.012 | 0.013 | 22.972 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 90 | MET | 0 | 0.025 | 0.018 | 21.460 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 91 | HIS | 0 | 0.050 | 0.031 | 21.975 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 92 | GLU | -1 | -0.826 | -0.905 | 23.744 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 93 | ASN | 0 | -0.056 | -0.026 | 25.981 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 94 | TYR | 0 | 0.001 | 0.000 | 18.458 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 95 | GLY | 0 | -0.017 | -0.002 | 22.468 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 96 | ALA | 0 | -0.033 | -0.014 | 23.401 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 97 | GLY | 0 | -0.041 | -0.011 | 25.761 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 98 | THR | 0 | -0.013 | -0.012 | 25.971 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | ALA | 0 | -0.013 | -0.007 | 21.236 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 98 | SER | 0 | 0.037 | -0.006 | 18.143 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 99 | TYR | 0 | -0.035 | -0.013 | 15.570 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 100 | SER | 0 | 0.019 | 0.008 | 18.294 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 101 | ASN | 0 | 0.045 | 0.010 | 20.407 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 102 | ASP | -1 | -0.689 | -0.771 | 14.899 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 103 | ILE | 0 | -0.049 | -0.022 | 16.156 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 104 | ALA | 0 | 0.042 | 0.016 | 18.014 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 105 | ILE | 0 | -0.011 | 0.006 | 18.704 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 106 | LEU | 0 | -0.033 | -0.015 | 16.420 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 107 | HIS | 0 | 0.005 | -0.003 | 20.691 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 108 | LEU | 0 | -0.013 | -0.005 | 20.017 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 109 | ALA | 0 | 0.007 | 0.013 | 23.895 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 110 | THR | 0 | -0.059 | -0.034 | 25.700 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 111 | SER | 0 | 0.024 | 0.000 | 25.344 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 112 | ILE | 0 | -0.017 | 0.002 | 19.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 113 | SER | 0 | -0.071 | -0.037 | 23.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 114 | LEU | 0 | 0.010 | -0.005 | 20.975 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 115 | GLY | 0 | 0.029 | 0.020 | 22.379 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 116 | GLY | 0 | 0.019 | 0.017 | 21.944 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 117 | ASN | 0 | 0.024 | -0.015 | 16.917 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 118 | ILE | 0 | -0.048 | -0.009 | 16.562 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 119 | GLN | 0 | -0.023 | -0.013 | 17.363 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 120 | ALA | 0 | 0.017 | 0.016 | 17.294 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 121 | ALA | 0 | -0.021 | -0.019 | 15.237 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 122 | VAL | 0 | -0.004 | 0.008 | 16.895 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 123 | LEU | 0 | 0.021 | 0.014 | 17.406 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 124 | PRO | 0 | 0.024 | 0.033 | 17.906 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 125 | ALA | 0 | 0.004 | -0.004 | 20.568 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 126 | ASN | 0 | -0.003 | 0.007 | 23.764 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 127 | ASN | 0 | 0.048 | 0.007 | 22.751 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 128 | ASN | 0 | -0.036 | -0.025 | 24.283 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 129 | ASN | 0 | 0.001 | 0.003 | 21.597 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 130 | ASP | -1 | -0.863 | -0.922 | 20.182 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 131 | TYR | 0 | -0.055 | -0.066 | 16.662 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 132 | ALA | 0 | 0.014 | 0.032 | 17.270 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 133 | GLY | 0 | -0.023 | -0.022 | 16.770 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 134 | THR | 0 | -0.072 | -0.048 | 15.221 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 135 | THR | 0 | -0.004 | -0.003 | 11.344 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 136 | CYS | 0 | -0.040 | -0.007 | 10.568 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 137 | VAL | 0 | 0.008 | -0.007 | 6.121 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 138 | ILE | 0 | -0.022 | 0.015 | 2.284 | -1.491 | -0.641 | 1.554 | -0.416 | -1.989 | 0.003 |
129 | A | 139 | SER | 0 | 0.034 | -0.001 | 3.041 | -0.466 | 0.572 | 0.204 | -0.519 | -0.723 | -0.003 |
130 | A | 140 | GLY | 0 | 0.004 | -0.002 | 3.323 | -0.990 | -0.444 | 0.127 | -0.091 | -0.581 | 0.000 |
131 | A | 141 | TRP | 0 | -0.055 | -0.031 | 3.630 | 0.820 | 1.180 | 0.013 | -0.070 | -0.303 | -0.001 |
132 | A | 142 | GLY | 0 | 0.016 | 0.012 | 3.290 | -1.414 | -0.933 | 0.042 | -0.212 | -0.311 | 0.001 |
133 | A | 143 | ARG | 1 | 0.826 | 0.898 | 3.158 | 0.811 | 2.070 | 0.217 | -0.654 | -0.822 | -0.003 |
134 | A | 144 | THR | 0 | 0.063 | 0.030 | 1.869 | -6.950 | -10.158 | 9.968 | -3.765 | -2.995 | -0.026 |
135 | A | 145 | ASP | -1 | -0.853 | -0.939 | 3.870 | -0.576 | -0.416 | 0.001 | -0.030 | -0.131 | 0.000 |
136 | A | 146 | GLY | 0 | 0.006 | -0.007 | 7.020 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 147 | THR | 0 | -0.066 | -0.006 | 9.445 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | ASN | 0 | 0.027 | -0.010 | 8.862 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | ASN | 0 | -0.060 | -0.017 | 9.825 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | LEU | 0 | -0.011 | -0.007 | 6.708 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | PRO | 0 | -0.012 | 0.024 | 4.782 | -0.158 | -0.064 | -0.001 | -0.006 | -0.087 | 0.000 |
142 | A | 153 | ASP | -1 | -0.740 | -0.854 | 7.827 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | ILE | 0 | 0.002 | 0.008 | 8.656 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | LEU | 0 | -0.049 | 0.003 | 5.790 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | GLN | 0 | -0.013 | -0.010 | 2.395 | -1.553 | -0.863 | 1.082 | -0.472 | -1.301 | 0.000 |
146 | A | 157 | LYS | 1 | 0.905 | 0.946 | 3.432 | -1.800 | -0.822 | 0.048 | -0.264 | -0.762 | -0.001 |
147 | A | 158 | SER | 0 | 0.004 | -0.041 | 2.070 | -0.562 | -0.849 | 2.947 | -0.938 | -1.722 | -0.002 |
148 | A | 159 | SER | 0 | -0.026 | 0.000 | 3.912 | -0.325 | -0.198 | 0.003 | -0.010 | -0.121 | 0.000 |
149 | A | 160 | ILE | 0 | 0.007 | 0.014 | 5.660 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 161 | PRO | 0 | 0.019 | 0.003 | 8.384 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 162 | VAL | 0 | 0.030 | 0.016 | 11.705 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 163 | ILE | 0 | -0.022 | 0.017 | 13.663 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 164 | THR | 0 | 0.048 | 0.006 | 16.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 165 | THR | 0 | 0.096 | 0.030 | 18.878 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 166 | ALA | 0 | 0.007 | 0.032 | 20.262 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 167 | GLN | 0 | -0.002 | -0.007 | 18.632 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 168 | CYS | 0 | -0.047 | -0.024 | 12.493 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 169 | THR | 0 | 0.005 | -0.021 | 18.051 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 170 | ALA | 0 | -0.016 | -0.015 | 21.012 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 171 | ALA | 0 | -0.013 | -0.002 | 17.329 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 172 | MET | 0 | -0.006 | -0.006 | 13.792 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 173 | VAL | 0 | -0.013 | 0.013 | 19.195 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 173 | GLY | 0 | -0.031 | -0.009 | 21.696 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 173 | VAL | 0 | -0.035 | -0.015 | 17.298 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | GLY | 0 | 0.018 | 0.008 | 20.500 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | GLY | 0 | 0.002 | -0.003 | 21.256 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | ALA | 0 | -0.026 | 0.008 | 18.151 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | ASN | 0 | -0.046 | -0.008 | 19.622 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | ILE | 0 | 0.018 | 0.006 | 16.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | TRP | 0 | 0.017 | -0.004 | 19.675 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | ASP | -1 | -0.856 | -0.949 | 20.224 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | ASN | 0 | -0.025 | 0.006 | 20.297 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | HIS | 0 | -0.018 | 0.017 | 16.190 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | ILE | 0 | -0.026 | -0.020 | 12.903 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | VAL | 0 | 0.036 | 0.022 | 7.441 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | GLN | 0 | 0.021 | -0.013 | 10.093 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | ASP | -1 | -0.734 | -0.863 | 8.026 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | PRO | 0 | -0.037 | -0.013 | 10.107 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | ALA | 0 | -0.066 | -0.031 | 11.387 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 186 | GLY | 0 | 0.043 | 0.047 | 10.976 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 187 | ASN | 0 | -0.059 | -0.042 | 8.677 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 188 | THR | 0 | -0.065 | -0.029 | 3.400 | -0.173 | 0.247 | 0.030 | -0.139 | -0.311 | 0.000 |
183 | A | 189 | GLY | 0 | 0.019 | -0.003 | 3.621 | -0.040 | 0.259 | 0.002 | -0.088 | -0.213 | 0.000 |
184 | A | 190 | ALA | 0 | -0.034 | -0.006 | 2.427 | -2.801 | -1.247 | 2.758 | -2.127 | -2.185 | -0.018 |
185 | A | 191 | CYS | 0 | 0.007 | 0.027 | 2.804 | -0.093 | 0.902 | 0.089 | -0.307 | -0.777 | 0.000 |
186 | A | 192 | ASN | 0 | 0.051 | -0.004 | 4.163 | -0.078 | 0.095 | -0.001 | -0.030 | -0.142 | 0.000 |
187 | A | 193 | GLY | 0 | 0.048 | 0.043 | 5.419 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 194 | ASP | -1 | -0.728 | -0.859 | 1.530 | 1.014 | -23.904 | 43.085 | -12.674 | -5.493 | -0.068 |
189 | A | 195 | SER | 0 | -0.033 | -0.036 | 5.016 | 0.203 | 0.247 | -0.001 | -0.007 | -0.036 | 0.000 |
190 | A | 196 | GLY | 0 | 0.047 | 0.024 | 8.392 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 197 | GLY | 0 | -0.012 | 0.003 | 7.326 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 198 | PRO | 0 | -0.001 | 0.006 | 7.261 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 199 | LEU | 0 | 0.003 | 0.027 | 7.284 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 200 | ASN | 0 | -0.049 | -0.067 | 7.400 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | PRO | 0 | -0.006 | 0.008 | 13.445 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | ASP | -1 | -0.820 | -0.910 | 16.321 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | GLY | 0 | 0.021 | 0.030 | 19.416 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 206 | GLY | 0 | 0.018 | 0.005 | 19.065 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 207 | THR | 0 | -0.050 | -0.036 | 12.426 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 208 | ARG | 1 | 0.843 | 0.918 | 15.469 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 209 | VAL | 0 | -0.021 | -0.002 | 12.174 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 210 | VAL | 0 | 0.035 | 0.001 | 13.042 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 211 | GLY | 0 | -0.010 | -0.016 | 12.002 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 212 | VAL | 0 | -0.010 | 0.009 | 10.987 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 213 | THR | 0 | -0.022 | 0.013 | 6.272 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 214 | SER | 0 | -0.020 | -0.044 | 9.020 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 215 | TRP | 0 | -0.011 | -0.015 | 10.591 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 216 | VAL | 0 | 0.043 | 0.026 | 6.684 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 217 | VAL | 0 | 0.043 | 0.034 | 10.098 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 217 | SER | 0 | 0.003 | -0.007 | 10.966 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 217 | SER | 0 | 0.031 | 0.018 | 12.773 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 217 | GLY | 0 | -0.009 | -0.011 | 15.310 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | LEU | 0 | -0.021 | -0.027 | 15.677 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | GLY | 0 | -0.019 | 0.011 | 13.670 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | ALA | 0 | -0.005 | 0.008 | 10.301 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 221 | LEU | 0 | -0.011 | -0.026 | 9.039 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 222 | PRO | 0 | -0.001 | -0.007 | 6.804 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 223 | ASP | -1 | -0.871 | -0.925 | 8.914 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 224 | TYR | 0 | -0.075 | -0.024 | 11.457 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 225 | PRO | 0 | -0.027 | -0.019 | 10.669 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 226 | SER | 0 | -0.031 | -0.008 | 7.053 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 227 | VAL | 0 | -0.007 | -0.024 | 9.354 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 228 | TYR | 0 | -0.001 | 0.005 | 5.028 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 229 | THR | 0 | -0.012 | -0.011 | 11.597 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 230 | ARG | 1 | 0.866 | 0.923 | 14.579 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 231 | VAL | 0 | 0.058 | 0.028 | 15.170 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 232 | SER | 0 | -0.002 | -0.022 | 17.658 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 233 | ALA | 0 | -0.036 | -0.013 | 20.176 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 234 | TYR | 0 | -0.050 | -0.043 | 19.389 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 235 | LEU | 0 | -0.010 | 0.003 | 21.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 236 | GLY | 0 | 0.015 | 0.019 | 23.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 237 | TRP | 0 | 0.016 | -0.001 | 21.123 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 238 | ILE | 0 | -0.016 | -0.012 | 19.339 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 239 | GLY | 0 | -0.047 | -0.031 | 23.450 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 240 | ASP | -1 | -0.930 | -0.949 | 26.572 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 241 | ASN | 0 | -0.096 | -0.068 | 25.132 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 242 | SER | 0 | -0.038 | -0.006 | 23.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |