![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G63Z1
Calculation Name: 3EVZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EVZ
Chain ID: A
UniProt ID: Q8U2I7
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 | 198 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2337510.868104 |
---|---|
FMO2-HF: Nuclear repulsion | 2260121.313473 |
FMO2-HF: Total energy | -77389.554631 |
FMO2-MP2: Total energy | -77619.588612 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030022/ligand_interaction/ligand_F030022.png)
Ligand Interaction
![ligand interaction](./Kdata/F030022/ligand_interaction/ligand_interaction_F030022.png)
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:34:PHE)
Summations of interaction energy for
fragment #1(A:34:PHE)
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. |
-16.87 | -9.22 | 6.704 | -4.558 | -9.796 | 0.035 |
Interaction energy analysis for fragmet #1(A:34:PHE)
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 | 36 | ASN | 0 | 0.054 | 0.021 | 2.366 | -7.018 | -3.107 | 4.834 | -3.257 | -5.488 | 0.027 |
4 | A | 37 | ARG | 1 | 0.844 | 0.914 | 2.199 | -5.068 | -2.661 | 1.828 | -1.072 | -3.163 | 0.008 |
5 | A | 38 | GLN | 0 | 0.042 | 0.041 | 4.023 | -1.172 | -0.561 | 0.006 | -0.098 | -0.518 | 0.000 |
6 | A | 39 | ALA | 0 | 0.060 | 0.046 | 6.212 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 40 | ARG | 1 | 0.971 | 0.989 | 3.049 | -2.451 | -1.849 | 0.037 | -0.124 | -0.516 | 0.000 |
8 | A | 41 | ILE | 0 | -0.016 | 0.007 | 7.026 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 42 | LEU | 0 | 0.041 | 0.020 | 9.683 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 43 | TYR | 0 | -0.016 | -0.002 | 11.642 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 44 | ASN | 0 | -0.001 | -0.047 | 11.152 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 45 | LYS | 1 | 0.942 | 1.000 | 13.336 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 46 | ALA | 0 | 0.016 | 0.013 | 15.594 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 47 | ILE | 0 | -0.012 | -0.002 | 17.029 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 48 | ALA | 0 | -0.019 | -0.019 | 18.075 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 49 | LYS | 1 | 0.998 | 0.999 | 19.804 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 50 | ALA | 0 | -0.038 | -0.010 | 21.599 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 51 | LEU | 0 | -0.017 | -0.015 | 22.017 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 52 | PHE | 0 | 0.004 | 0.002 | 21.367 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 53 | GLY | 0 | 0.009 | 0.015 | 24.867 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 54 | LEU | 0 | -0.049 | -0.025 | 21.755 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 55 | ASP | -1 | -0.957 | -0.968 | 19.034 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 56 | ILE | 0 | 0.003 | -0.005 | 15.508 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 57 | GLU | -1 | -0.836 | -0.917 | 14.326 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 58 | TYR | 0 | -0.066 | -0.050 | 10.364 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 59 | HIS | 0 | 0.127 | 0.080 | 10.408 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 60 | PRO | 0 | 0.027 | 0.006 | 6.134 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 61 | LYS | 1 | 0.834 | 0.887 | 4.387 | 0.165 | 0.284 | -0.001 | -0.007 | -0.111 | 0.000 |
29 | A | 62 | GLY | 0 | 0.090 | 0.069 | 8.344 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 63 | LEU | 0 | -0.024 | -0.021 | 9.258 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 64 | VAL | 0 | -0.025 | -0.017 | 7.326 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 65 | THR | 0 | 0.012 | 0.005 | 10.389 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 66 | THR | 0 | 0.019 | 0.011 | 12.907 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 67 | PRO | 0 | 0.024 | 0.023 | 15.237 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 68 | ILE | 0 | 0.077 | 0.037 | 18.667 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 69 | SER | 0 | 0.006 | -0.034 | 18.243 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 70 | ARG | 1 | 0.913 | 0.968 | 16.475 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 71 | TYR | 0 | 0.065 | 0.042 | 21.491 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 72 | ILE | 0 | -0.022 | -0.015 | 23.627 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 73 | PHE | 0 | -0.040 | -0.026 | 23.634 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 74 | LEU | 0 | 0.055 | 0.035 | 25.442 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 75 | LYS | 1 | 0.957 | 0.989 | 27.714 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 76 | THR | 0 | -0.048 | 0.035 | 28.538 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 77 | PHE | 0 | -0.035 | -0.040 | 27.858 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 78 | LEU | 0 | -0.022 | 0.009 | 29.659 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 79 | ARG | 1 | 0.741 | 0.837 | 33.130 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 80 | GLY | 0 | -0.015 | -0.002 | 35.968 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 81 | GLY | 0 | -0.016 | -0.002 | 36.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 82 | GLU | -1 | -0.790 | -0.887 | 35.093 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 83 | VAL | 0 | 0.002 | 0.006 | 35.966 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 84 | ALA | 0 | -0.015 | -0.028 | 31.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 85 | LEU | 0 | 0.006 | 0.016 | 30.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 86 | GLU | -1 | -0.824 | -0.954 | 22.898 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 87 | ILE | 0 | -0.021 | -0.022 | 25.652 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 88 | GLY | 0 | -0.008 | 0.011 | 22.575 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 89 | THR | 0 | -0.013 | 0.005 | 21.224 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 90 | GLY | 0 | -0.030 | -0.013 | 17.886 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 91 | HIS | 0 | -0.034 | -0.015 | 11.782 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 92 | THR | 0 | -0.043 | -0.016 | 15.167 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 93 | ALA | 0 | 0.092 | 0.046 | 17.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 94 | MET | 0 | -0.021 | -0.023 | 17.362 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 95 | MET | 0 | -0.049 | -0.025 | 20.844 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 96 | ALA | 0 | 0.076 | 0.049 | 23.621 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 97 | LEU | 0 | 0.036 | 0.022 | 21.784 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 98 | MET | 0 | -0.092 | -0.040 | 22.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 99 | ALA | 0 | 0.021 | 0.002 | 26.229 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 100 | GLU | -1 | -0.756 | -0.846 | 28.908 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 101 | LYS | 1 | 0.863 | 0.950 | 27.030 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 102 | PHE | 0 | -0.076 | -0.052 | 26.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 103 | PHE | 0 | -0.035 | -0.021 | 28.585 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 104 | ASN | 0 | 0.024 | 0.023 | 33.242 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 105 | CYS | 0 | -0.029 | 0.018 | 32.298 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 106 | LYS | 1 | 0.994 | 1.000 | 33.738 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 107 | VAL | 0 | -0.017 | -0.007 | 28.467 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 108 | THR | 0 | -0.013 | -0.004 | 30.882 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 109 | ALA | 0 | -0.012 | 0.009 | 25.561 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 110 | THR | 0 | 0.056 | 0.036 | 26.438 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 111 | GLU | -1 | -0.839 | -0.931 | 19.726 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 112 | VAL | 0 | 0.016 | 0.006 | 21.500 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 113 | ASP | -1 | -0.836 | -0.890 | 17.021 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 114 | GLU | -1 | -0.877 | -0.954 | 19.805 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 115 | GLU | -1 | -0.901 | -0.950 | 14.349 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 116 | PHE | 0 | -0.119 | -0.092 | 12.527 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 117 | PHE | 0 | 0.030 | -0.001 | 17.069 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 118 | GLU | -1 | -0.765 | -0.864 | 18.288 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 119 | TYR | 0 | -0.020 | -0.016 | 12.229 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 120 | ALA | 0 | 0.012 | 0.025 | 17.708 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 121 | ARG | 1 | 0.879 | 0.929 | 20.368 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 122 | ARG | 1 | 0.859 | 0.938 | 15.796 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 123 | ASN | 0 | -0.038 | -0.027 | 16.529 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 124 | ILE | 0 | 0.018 | 0.010 | 20.768 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 125 | GLU | -1 | -0.911 | -0.954 | 24.364 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 126 | ARG | 1 | 0.802 | 0.890 | 18.059 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 127 | ASN | 0 | -0.104 | -0.069 | 21.627 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 128 | ASN | 0 | -0.033 | -0.005 | 25.555 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 129 | SER | 0 | -0.065 | -0.058 | 27.004 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 130 | ASN | 0 | 0.003 | -0.006 | 29.082 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 131 | VAL | 0 | -0.090 | -0.035 | 26.694 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 132 | ARG | 1 | 0.986 | 0.990 | 29.499 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 133 | LEU | 0 | 0.026 | 0.000 | 23.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 134 | VAL | 0 | -0.066 | -0.027 | 27.638 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 135 | LYS | 1 | 0.924 | 0.962 | 23.203 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 136 | SER | 0 | -0.013 | 0.000 | 26.042 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 137 | ASN | 0 | -0.003 | -0.015 | 26.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 138 | GLY | 0 | 0.010 | -0.011 | 26.546 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 139 | GLY | 0 | -0.002 | 0.021 | 27.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 140 | ILE | 0 | -0.053 | -0.025 | 28.309 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 141 | ILE | 0 | 0.010 | -0.022 | 29.574 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 142 | LYS | 1 | 0.927 | 0.970 | 32.583 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 143 | GLY | 0 | 0.014 | 0.011 | 34.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 144 | VAL | 0 | -0.114 | -0.033 | 29.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 145 | VAL | 0 | -0.030 | -0.025 | 31.715 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 146 | GLU | -1 | -0.892 | -0.955 | 34.498 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 147 | GLY | 0 | -0.028 | -0.006 | 37.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 148 | THR | 0 | -0.043 | -0.030 | 39.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 149 | PHE | 0 | -0.039 | -0.024 | 34.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 150 | ASP | -1 | -0.778 | -0.864 | 37.434 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 151 | VAL | 0 | -0.081 | -0.046 | 31.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 152 | ILE | 0 | 0.048 | 0.047 | 30.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 153 | PHE | 0 | -0.006 | -0.016 | 25.899 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 154 | SER | 0 | 0.017 | -0.006 | 24.506 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 155 | ALA | 0 | -0.030 | -0.014 | 19.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 156 | PRO | 0 | 0.013 | 0.021 | 20.464 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 157 | PRO | 0 | 0.039 | 0.005 | 18.609 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 158 | TYR | 0 | -0.055 | -0.034 | 15.728 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 159 | TYR | 0 | 0.033 | 0.030 | 14.302 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 175 | GLY | 0 | 0.076 | 0.047 | 24.560 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 176 | GLY | 0 | -0.013 | -0.013 | 25.541 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 177 | LYS | 1 | 0.924 | 0.957 | 27.042 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 178 | TYR | 0 | -0.061 | -0.057 | 26.151 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 179 | GLY | 0 | 0.026 | 0.027 | 23.567 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 180 | GLU | -1 | -0.854 | -0.955 | 24.494 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 181 | GLU | -1 | -0.881 | -0.938 | 27.223 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 182 | PHE | 0 | 0.004 | -0.004 | 25.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 183 | SER | 0 | 0.034 | 0.012 | 26.130 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 184 | VAL | 0 | 0.010 | -0.001 | 28.173 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 185 | LYS | 1 | 0.970 | 0.993 | 28.451 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 186 | LEU | 0 | 0.021 | 0.021 | 28.022 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 187 | LEU | 0 | -0.039 | -0.026 | 31.256 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 188 | GLU | -1 | -0.920 | -0.960 | 33.662 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 189 | GLU | -1 | -0.850 | -0.921 | 33.316 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 190 | ALA | 0 | 0.002 | -0.011 | 33.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 191 | PHE | 0 | 0.052 | 0.038 | 35.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 192 | ASP | -1 | -0.871 | -0.928 | 39.101 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 193 | HIS | 0 | -0.079 | -0.036 | 37.013 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 194 | LEU | 0 | -0.053 | -0.014 | 35.914 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 195 | ASN | 0 | 0.050 | 0.019 | 39.698 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 196 | PRO | 0 | 0.036 | 0.013 | 41.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 197 | GLY | 0 | -0.056 | -0.035 | 42.624 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 198 | GLY | 0 | -0.002 | 0.012 | 39.059 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 199 | LYS | 1 | 0.873 | 0.926 | 34.540 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 200 | VAL | 0 | 0.073 | 0.043 | 30.709 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 201 | ALA | 0 | -0.027 | -0.006 | 29.297 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 202 | LEU | 0 | 0.019 | -0.002 | 26.147 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 203 | TYR | 0 | -0.037 | -0.012 | 18.267 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 204 | LEU | 0 | 0.018 | -0.011 | 22.040 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 205 | PRO | 0 | -0.073 | -0.037 | 18.970 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 206 | ASP | -1 | -0.815 | -0.917 | 20.818 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 207 | LYS | 1 | 0.887 | 0.948 | 18.093 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 208 | GLU | -1 | -0.842 | -0.912 | 23.739 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 209 | LYS | 1 | 0.985 | 0.974 | 27.324 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 210 | LEU | 0 | 0.007 | 0.006 | 23.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 211 | LEU | 0 | -0.021 | -0.011 | 25.454 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 212 | ASN | 0 | 0.003 | -0.003 | 28.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 213 | VAL | 0 | 0.013 | 0.020 | 30.354 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 214 | ILE | 0 | -0.006 | 0.002 | 26.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 215 | LYS | 1 | 0.901 | 0.956 | 31.225 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 216 | GLU | -1 | -0.895 | -0.948 | 33.679 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 217 | ARG | 1 | 0.861 | 0.936 | 33.774 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 218 | GLY | 0 | 0.055 | 0.025 | 34.950 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 219 | ILE | 0 | 0.016 | 0.003 | 36.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 220 | LYS | 1 | 0.889 | 0.938 | 39.088 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 221 | LEU | 0 | -0.002 | 0.014 | 36.302 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 222 | GLY | 0 | 0.013 | 0.024 | 40.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 223 | TYR | 0 | -0.096 | -0.053 | 36.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 224 | SER | 0 | 0.035 | 0.027 | 39.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 225 | VAL | 0 | -0.016 | -0.026 | 33.799 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 226 | LYS | 1 | 0.925 | 0.984 | 34.545 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 227 | ASP | -1 | -0.803 | -0.899 | 29.565 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 228 | ILE | 0 | 0.017 | 0.027 | 29.141 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 229 | LYS | 1 | 0.972 | 0.997 | 25.566 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 230 | PHE | 0 | 0.016 | -0.007 | 22.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 231 | LYS | 1 | 0.852 | 0.978 | 18.160 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 232 | VAL | 0 | 0.002 | 0.030 | 20.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 233 | GLY | 0 | 0.092 | 0.022 | 17.047 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 234 | THR | 0 | 0.131 | 0.099 | 11.769 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 235 | ARG | 1 | 0.768 | 0.820 | 15.202 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 236 | TRP | 0 | 0.003 | -0.012 | 18.107 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 237 | ARG | 1 | 0.884 | 0.951 | 16.279 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 238 | HIS | 0 | 0.016 | -0.010 | 22.091 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 239 | SER | 0 | -0.064 | -0.061 | 24.791 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 240 | LEU | 0 | -0.010 | 0.008 | 27.282 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 241 | ILE | 0 | 0.004 | -0.010 | 29.803 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 242 | PHE | 0 | 0.035 | 0.012 | 30.931 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 243 | PHE | 0 | -0.035 | -0.044 | 35.217 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 244 | LYS | 1 | 0.886 | 0.950 | 38.562 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 245 | GLY | 0 | -0.018 | -0.003 | 40.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 246 | ILE | 0 | 0.069 | 0.036 | 43.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |