![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R9M58
Calculation Name: 1VHK-B-Xray372
Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1VHK
Chain ID: B
ChEMBL ID:
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UniProt ID: P54461
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 202 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
FMO2-HF: Electronic energy | -2287097.401975 |
---|---|
FMO2-HF: Nuclear repulsion | 2206899.078351 |
FMO2-HF: Total energy | -80198.323624 |
FMO2-MP2: Total energy | -80430.783486 |
![ligand structure](./Kdata/F026835/ligand_interaction/ligand_F026835.png)
![ligand interaction](./Kdata/F026835/ligand_interaction/ligand_interaction_F026835.png)
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(B:2:GLN)
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. |
-20.751 | -19.262 | 12.76 | -6.299 | -7.949 | 0.028 |
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 | B | 4 | TYR | 0 | -0.038 | -0.021 | 1.793 | -15.705 | -15.970 | 12.027 | -5.673 | -6.089 | 0.029 |
4 | B | 5 | PHE | 0 | -0.023 | -0.014 | 6.229 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 6 | ILE | 0 | -0.040 | -0.020 | 9.391 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 7 | GLU | -1 | -0.873 | -0.958 | 11.928 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 8 | LEU | 0 | -0.043 | -0.003 | 14.548 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 9 | THR | 0 | -0.043 | -0.030 | 16.059 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 10 | LYS | 1 | 0.813 | 0.900 | 17.449 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 40 | GLN | 0 | -0.005 | -0.002 | 6.540 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 41 | ILE | 0 | -0.035 | -0.029 | 2.382 | -1.474 | -0.657 | 0.733 | -0.352 | -1.198 | -0.001 |
12 | B | 42 | ILE | 0 | 0.012 | 0.006 | 3.838 | 0.857 | 1.475 | 0.001 | -0.200 | -0.419 | 0.000 |
13 | B | 43 | CYS | 0 | -0.049 | -0.029 | 5.280 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 44 | CYS | 0 | 0.005 | 0.012 | 8.013 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 45 | SER | 0 | -0.023 | -0.019 | 11.128 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 46 | GLN | 0 | 0.043 | 0.019 | 14.271 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 47 | ASP | -1 | -0.815 | -0.862 | 16.559 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 48 | GLY | 0 | 0.044 | 0.030 | 15.625 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 49 | PHE | 0 | -0.008 | -0.009 | 15.808 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 50 | GLU | -1 | -0.683 | -0.801 | 10.098 | -1.900 | -1.900 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 51 | ALA | 0 | 0.006 | -0.004 | 10.813 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 52 | LYS | 1 | 0.829 | 0.918 | 7.499 | 1.264 | 1.264 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 53 | CYS | 0 | -0.005 | 0.013 | 7.757 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 65 | CYS | 0 | -0.021 | -0.023 | 9.471 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 66 | LEU | 0 | 0.005 | 0.004 | 11.754 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 67 | VAL | 0 | 0.032 | 0.004 | 12.078 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 68 | ILE | 0 | -0.047 | -0.021 | 11.098 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 69 | GLU | -1 | -0.827 | -0.906 | 12.340 | -1.270 | -1.270 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 70 | TRP | 0 | 0.000 | -0.002 | 13.070 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 71 | THR | 0 | -0.005 | -0.033 | 10.464 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 72 | ASN | 0 | -0.080 | -0.044 | 13.841 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 73 | GLU | -1 | -0.864 | -0.892 | 11.784 | -1.460 | -1.460 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 74 | ASN | 0 | -0.055 | -0.043 | 14.871 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 75 | ARG | 1 | 0.815 | 0.891 | 10.832 | 1.601 | 1.601 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 76 | GLU | -1 | -0.756 | -0.845 | 15.422 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 77 | LEU | 0 | 0.028 | 0.026 | 18.265 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 78 | PRO | 0 | -0.072 | -0.034 | 21.467 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 79 | ILE | 0 | -0.011 | -0.001 | 24.624 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 80 | LYS | 1 | 0.923 | 0.960 | 24.775 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 81 | VAL | 0 | 0.031 | 0.013 | 24.312 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 82 | TYR | 0 | 0.021 | 0.010 | 24.610 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 83 | ILE | 0 | 0.010 | 0.006 | 24.011 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 84 | ALA | 0 | 0.045 | 0.021 | 26.855 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 85 | SER | 0 | -0.035 | -0.024 | 27.928 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 86 | GLY | 0 | 0.049 | 0.023 | 30.096 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 87 | LEU | 0 | -0.013 | -0.024 | 29.616 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 88 | PRO | 0 | -0.017 | 0.004 | 27.847 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 89 | LYS | 1 | 0.894 | 0.926 | 30.202 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 90 | GLY | 0 | 0.015 | 0.003 | 28.135 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 91 | ASP | -1 | -0.825 | -0.916 | 22.396 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 92 | LYS | 1 | 0.783 | 0.884 | 23.090 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 93 | LEU | 0 | 0.027 | 0.011 | 24.041 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 94 | GLU | -1 | -0.801 | -0.902 | 19.506 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 95 | TRP | 0 | -0.014 | -0.007 | 19.212 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 96 | ILE | 0 | 0.010 | 0.011 | 20.003 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 97 | ILE | 0 | -0.009 | 0.008 | 17.916 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 98 | GLN | 0 | -0.019 | -0.004 | 12.484 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 99 | LYS | 1 | 0.848 | 0.890 | 15.023 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 100 | GLY | 0 | 0.031 | 0.006 | 18.284 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 101 | THR | 0 | -0.051 | -0.030 | 14.189 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 102 | GLU | -1 | -0.847 | -0.903 | 14.113 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 103 | LEU | 0 | -0.061 | -0.024 | 15.316 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 104 | GLY | 0 | 0.061 | 0.025 | 17.804 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 105 | ALA | 0 | -0.036 | -0.019 | 19.015 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 106 | HIS | 0 | -0.051 | -0.035 | 19.590 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 107 | ALA | 0 | -0.035 | -0.027 | 21.477 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 108 | PHE | 0 | -0.002 | 0.007 | 19.308 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 109 | ILE | 0 | 0.008 | -0.006 | 24.616 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 110 | PRO | 0 | 0.015 | 0.017 | 26.437 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 111 | PHE | 0 | 0.014 | -0.003 | 29.061 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 112 | GLN | 0 | -0.013 | -0.014 | 32.860 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 113 | ALA | 0 | 0.027 | 0.016 | 35.628 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 114 | ALA | 0 | -0.056 | -0.032 | 37.399 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 115 | ARG | 1 | 0.826 | 0.908 | 38.651 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 116 | SER | 0 | -0.030 | -0.012 | 34.074 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 117 | VAL | 0 | -0.035 | -0.005 | 36.227 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 118 | VAL | 0 | -0.028 | -0.007 | 31.293 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 129 | ARG | 1 | 0.782 | 0.858 | 22.380 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 130 | GLU | -1 | -0.748 | -0.858 | 20.285 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 131 | ARG | 1 | 0.734 | 0.854 | 18.229 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 132 | TRP | 0 | 0.017 | -0.001 | 17.688 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 133 | THR | 0 | -0.001 | -0.013 | 17.708 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 134 | LYS | 1 | 0.949 | 0.978 | 13.321 | -0.933 | -0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 135 | ILE | 0 | -0.021 | -0.007 | 13.488 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 136 | ALA | 0 | 0.042 | 0.027 | 13.976 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 137 | LYS | 1 | 0.873 | 0.944 | 10.282 | -1.100 | -1.100 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 138 | GLU | -1 | -0.870 | -0.932 | 8.647 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 139 | ALA | 0 | 0.033 | 0.015 | 9.364 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 140 | ALA | 0 | 0.013 | 0.030 | 11.065 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 141 | GLU | -1 | -0.885 | -0.942 | 6.053 | 1.411 | 1.411 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 142 | GLN | 0 | -0.015 | -0.018 | 5.005 | -1.647 | -1.567 | -0.001 | -0.001 | -0.078 | 0.000 |
92 | B | 143 | SER | 0 | -0.075 | -0.061 | 7.556 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 144 | TYR | 0 | -0.058 | -0.043 | 3.921 | -0.880 | -0.641 | 0.000 | -0.073 | -0.165 | 0.000 |
94 | B | 145 | ARG | 1 | 0.793 | 0.892 | 9.108 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 146 | ASN | 0 | -0.042 | -0.042 | 11.362 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 147 | GLU | -1 | -0.838 | -0.910 | 13.985 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 148 | VAL | 0 | 0.005 | 0.006 | 12.868 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 149 | PRO | 0 | -0.010 | 0.019 | 15.361 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 150 | ARG | 1 | 0.943 | 0.967 | 18.695 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 151 | VAL | 0 | 0.004 | -0.002 | 20.336 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 152 | MET | 0 | -0.018 | -0.008 | 22.924 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 153 | ASP | -1 | -0.828 | -0.906 | 26.512 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 154 | VAL | 0 | -0.036 | -0.010 | 28.936 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 155 | HIS | 0 | -0.008 | 0.012 | 30.843 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 156 | SER | 0 | 0.017 | -0.027 | 33.953 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 157 | PHE | 0 | 0.053 | 0.011 | 37.170 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 158 | GLN | 0 | 0.016 | 0.016 | 38.885 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 159 | GLN | 0 | 0.074 | 0.052 | 36.148 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 160 | LEU | 0 | -0.001 | 0.006 | 33.582 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 161 | LEU | 0 | 0.028 | 0.010 | 36.317 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 162 | GLN | 0 | -0.059 | -0.026 | 38.888 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 163 | ARG | 1 | 0.841 | 0.917 | 31.539 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 164 | MET | 0 | -0.055 | -0.019 | 35.514 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 165 | GLN | 0 | -0.023 | -0.014 | 37.093 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 166 | ASP | -1 | -0.887 | -0.933 | 33.282 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 167 | PHE | 0 | -0.057 | -0.040 | 30.056 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 168 | ASP | -1 | -0.826 | -0.904 | 32.842 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 169 | LYS | 1 | 0.775 | 0.883 | 34.320 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 170 | CYS | 0 | 0.005 | 0.023 | 34.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 171 | VAL | 0 | 0.002 | 0.000 | 33.836 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 172 | VAL | 0 | 0.013 | 0.005 | 34.842 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 173 | ALA | 0 | -0.009 | -0.005 | 33.178 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 174 | TYR | 0 | -0.122 | -0.099 | 35.326 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 175 | GLU | -1 | -0.847 | -0.935 | 38.913 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 176 | GLU | -1 | -0.842 | -0.898 | 41.938 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 177 | SER | 0 | -0.038 | -0.017 | 45.619 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 178 | SER | 0 | -0.006 | -0.012 | 44.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 179 | LYS | 1 | 0.839 | 0.933 | 38.398 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 180 | GLN | 0 | -0.046 | -0.063 | 40.922 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 181 | GLY | 0 | -0.005 | -0.003 | 39.108 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 182 | GLU | -1 | -0.917 | -0.940 | 40.180 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 183 | ILE | 0 | 0.019 | 0.016 | 42.357 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 184 | SER | 0 | -0.032 | -0.025 | 37.655 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 185 | ALA | 0 | 0.050 | 0.017 | 39.383 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 186 | PHE | 0 | 0.014 | 0.005 | 29.959 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 187 | SER | 0 | 0.006 | -0.001 | 34.231 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 188 | ALA | 0 | 0.044 | 0.023 | 35.046 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 189 | ILE | 0 | 0.017 | 0.015 | 34.379 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 190 | VAL | 0 | 0.005 | -0.003 | 29.662 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 191 | SER | 0 | -0.028 | -0.016 | 31.656 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 192 | SER | 0 | -0.067 | -0.043 | 33.631 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 193 | LEU | 0 | -0.011 | 0.013 | 31.387 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 194 | PRO | 0 | 0.006 | 0.007 | 31.716 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 195 | LYS | 1 | 0.979 | 0.993 | 25.694 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 196 | GLY | 0 | -0.021 | -0.001 | 27.265 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 197 | SER | 0 | -0.048 | -0.023 | 28.284 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 198 | SER | 0 | -0.028 | -0.034 | 28.853 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 199 | LEU | 0 | -0.012 | -0.004 | 29.261 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 200 | LEU | 0 | -0.015 | 0.017 | 29.308 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 201 | ILE | 0 | -0.016 | -0.012 | 28.517 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 202 | VAL | 0 | 0.012 | 0.014 | 30.593 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 203 | PHE | 0 | 0.033 | 0.003 | 28.550 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 204 | GLY | 0 | 0.047 | 0.020 | 32.786 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 205 | PRO | 0 | 0.024 | 0.049 | 32.638 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 206 | GLU | -1 | -0.846 | -0.927 | 32.196 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 207 | GLY | 0 | 0.022 | 0.015 | 34.685 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 208 | GLY | 0 | -0.017 | 0.002 | 36.554 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 209 | LEU | 0 | 0.003 | -0.004 | 36.172 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 210 | THR | 0 | -0.056 | -0.042 | 39.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 211 | GLU | -1 | -0.751 | -0.865 | 42.820 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 212 | ALA | 0 | 0.087 | 0.041 | 45.578 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 213 | GLU | -1 | -0.880 | -0.916 | 39.669 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 214 | VAL | 0 | 0.045 | 0.003 | 40.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 215 | GLU | -1 | -0.929 | -0.939 | 42.618 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 216 | ARG | 1 | 0.931 | 0.950 | 43.985 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 217 | LEU | 0 | -0.054 | -0.038 | 38.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 218 | THR | 0 | -0.023 | -0.018 | 41.474 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 219 | GLU | -1 | -0.949 | -0.980 | 43.936 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 220 | GLN | 0 | -0.076 | -0.043 | 41.046 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 221 | ASP | -1 | -0.827 | -0.906 | 41.087 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 222 | GLY | 0 | -0.001 | 0.007 | 38.933 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 223 | VAL | 0 | -0.023 | -0.026 | 38.814 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 224 | THR | 0 | 0.025 | 0.016 | 38.568 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 225 | CYS | 0 | -0.058 | -0.015 | 36.839 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 226 | GLY | 0 | 0.023 | 0.030 | 37.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 227 | LEU | 0 | 0.018 | 0.013 | 31.454 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 228 | GLY | 0 | 0.011 | 0.009 | 34.365 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 229 | PRO | 0 | 0.054 | 0.032 | 36.847 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 230 | ARG | 1 | 0.961 | 0.988 | 33.130 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 231 | ILE | 0 | 0.019 | 0.011 | 36.032 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 232 | LEU | 0 | -0.018 | -0.003 | 30.233 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 233 | ARG | 1 | 0.955 | 0.982 | 29.418 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 234 | THR | 0 | 0.001 | -0.012 | 29.416 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 235 | GLU | -1 | -0.776 | -0.910 | 25.320 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 236 | THR | 0 | -0.062 | -0.038 | 25.311 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 237 | ALA | 0 | 0.017 | 0.009 | 27.298 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 238 | PRO | 0 | 0.049 | 0.021 | 25.268 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 239 | LEU | 0 | 0.030 | 0.027 | 21.598 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 240 | TYR | 0 | -0.044 | -0.022 | 24.446 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 241 | ALA | 0 | 0.004 | 0.000 | 27.148 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 242 | LEU | 0 | 0.002 | 0.012 | 21.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 243 | SER | 0 | 0.004 | -0.007 | 23.234 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 244 | ALA | 0 | -0.035 | -0.020 | 24.215 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 245 | ILE | 0 | 0.006 | 0.003 | 25.163 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 246 | SER | 0 | 0.001 | 0.011 | 21.371 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 247 | TYR | 0 | -0.003 | -0.016 | 23.700 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 248 | GLN | 0 | 0.028 | 0.006 | 26.045 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 249 | THR | 0 | -0.042 | -0.060 | 25.711 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 250 | GLU | -1 | -0.841 | -0.907 | 20.670 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 251 | LEU | 0 | -0.057 | -0.027 | 21.421 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 252 | LEU | 0 | -0.056 | -0.009 | 25.224 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 253 | ARG | 1 | 0.810 | 0.934 | 25.350 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |