FMODB ID: Z6LYN
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 | OptHSide |
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 | -2278060.014474 |
---|---|
FMO2-HF: Nuclear repulsion | 2197862.595151 |
FMO2-HF: Total energy | -80197.419322 |
FMO2-MP2: Total energy | -80429.859604 |
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. |
-20.489 | -16.859 | 11.343 | -6.327 | -8.647 | 0.026 |
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 | -0.049 | -0.029 | 1.847 | -15.839 | -14.100 | 10.456 | -5.672 | -6.524 | 0.027 |
4 | B | 5 | PHE | 0 | -0.039 | -0.013 | 6.083 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 6 | ILE | 0 | -0.065 | -0.032 | 9.393 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 7 | GLU | -1 | -0.867 | -0.954 | 11.884 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 8 | LEU | 0 | -0.081 | -0.028 | 14.957 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 9 | THR | 0 | -0.022 | -0.022 | 16.049 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 10 | LYS | 1 | 0.832 | 0.912 | 17.720 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 40 | GLN | 0 | -0.010 | 0.003 | 6.011 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 41 | ILE | 0 | -0.032 | -0.034 | 2.325 | -1.415 | -0.491 | 0.886 | -0.438 | -1.372 | -0.001 |
12 | B | 42 | ILE | 0 | -0.002 | -0.005 | 3.606 | 0.260 | 0.979 | 0.004 | -0.189 | -0.534 | 0.000 |
13 | B | 43 | CYS | 0 | -0.028 | -0.003 | 5.355 | 0.250 | 0.262 | -0.001 | -0.009 | -0.001 | 0.000 |
14 | B | 44 | CYS | 0 | 0.006 | 0.009 | 8.103 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 45 | SER | 0 | -0.026 | -0.017 | 10.998 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 46 | GLN | 0 | 0.082 | 0.047 | 14.170 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 47 | ASP | -1 | -0.841 | -0.887 | 16.484 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 48 | GLY | 0 | 0.025 | 0.022 | 15.431 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 49 | PHE | 0 | -0.016 | -0.013 | 15.483 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 50 | GLU | -1 | -0.690 | -0.813 | 9.428 | -2.019 | -2.019 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 51 | ALA | 0 | 0.005 | -0.010 | 10.144 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 52 | LYS | 1 | 0.867 | 0.948 | 7.064 | 1.287 | 1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 53 | CYS | 0 | -0.026 | 0.007 | 7.562 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 65 | CYS | 0 | -0.029 | -0.031 | 9.564 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 66 | LEU | 0 | 0.014 | 0.007 | 11.649 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 67 | VAL | 0 | 0.036 | 0.010 | 11.800 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 68 | ILE | 0 | -0.041 | -0.017 | 10.666 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 69 | GLU | -1 | -0.869 | -0.947 | 11.792 | -1.208 | -1.208 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 70 | TRP | 0 | -0.011 | 0.000 | 12.302 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 71 | THR | 0 | 0.032 | -0.011 | 9.956 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 72 | ASN | 0 | -0.079 | -0.039 | 13.326 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 73 | GLU | -1 | -0.894 | -0.916 | 11.264 | -1.461 | -1.461 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 74 | ASN | 0 | -0.027 | -0.023 | 14.241 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 75 | ARG | 1 | 0.823 | 0.899 | 10.407 | 1.627 | 1.627 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 76 | GLU | -1 | -0.770 | -0.840 | 15.541 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 77 | LEU | 0 | 0.028 | 0.030 | 18.159 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 78 | PRO | 0 | -0.077 | -0.034 | 21.399 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 79 | ILE | 0 | -0.037 | -0.019 | 24.414 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 80 | LYS | 1 | 0.928 | 0.966 | 24.688 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 81 | VAL | 0 | 0.027 | 0.016 | 24.513 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 82 | TYR | 0 | -0.003 | -0.012 | 24.716 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 83 | ILE | 0 | 0.021 | 0.004 | 24.273 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 84 | ALA | 0 | 0.055 | 0.036 | 27.010 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 85 | SER | 0 | -0.034 | -0.020 | 28.093 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 86 | GLY | 0 | 0.025 | 0.006 | 30.288 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 87 | LEU | 0 | -0.015 | -0.019 | 29.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 88 | PRO | 0 | -0.005 | 0.016 | 27.905 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 89 | LYS | 1 | 0.900 | 0.931 | 30.466 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 90 | GLY | 0 | -0.014 | -0.005 | 28.550 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 91 | ASP | -1 | -0.864 | -0.934 | 23.029 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 92 | LYS | 1 | 0.782 | 0.878 | 23.488 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 93 | LEU | 0 | 0.025 | 0.006 | 24.199 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 94 | GLU | -1 | -0.823 | -0.902 | 19.841 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 95 | TRP | 0 | -0.003 | -0.007 | 19.549 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 96 | ILE | 0 | -0.002 | 0.002 | 20.109 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 97 | ILE | 0 | -0.015 | 0.006 | 18.056 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 98 | GLN | 0 | 0.025 | 0.036 | 12.882 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 99 | LYS | 1 | 0.849 | 0.893 | 15.523 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 100 | GLY | 0 | 0.033 | 0.014 | 18.352 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 101 | THR | 0 | -0.066 | -0.034 | 14.307 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 102 | GLU | -1 | -0.855 | -0.902 | 14.107 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 103 | LEU | 0 | -0.047 | -0.026 | 15.470 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 104 | GLY | 0 | 0.070 | 0.032 | 17.872 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 105 | ALA | 0 | -0.057 | -0.024 | 19.271 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 106 | HIS | 0 | -0.061 | -0.043 | 19.776 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 107 | ALA | 0 | -0.010 | -0.011 | 21.719 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 108 | PHE | 0 | -0.013 | 0.003 | 19.520 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 109 | ILE | 0 | -0.019 | -0.028 | 24.767 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 110 | PRO | 0 | 0.018 | 0.024 | 26.782 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 111 | PHE | 0 | 0.010 | -0.002 | 29.411 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 112 | GLN | 0 | -0.014 | -0.018 | 33.194 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 113 | ALA | 0 | 0.015 | 0.009 | 35.903 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 114 | ALA | 0 | -0.004 | 0.005 | 37.506 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 115 | ARG | 1 | 0.821 | 0.900 | 38.809 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 116 | SER | 0 | -0.046 | -0.028 | 34.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 117 | VAL | 0 | -0.031 | -0.016 | 35.943 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 118 | VAL | 0 | -0.024 | 0.000 | 31.678 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 129 | ARG | 1 | 0.781 | 0.882 | 22.454 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 130 | GLU | -1 | -0.761 | -0.896 | 21.077 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 131 | ARG | 1 | 0.803 | 0.891 | 18.560 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 132 | TRP | 0 | 0.036 | -0.005 | 18.206 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 133 | THR | 0 | 0.068 | 0.049 | 17.626 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 134 | LYS | 1 | 0.943 | 0.978 | 13.803 | -0.843 | -0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 135 | ILE | 0 | -0.038 | -0.018 | 13.889 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 136 | ALA | 0 | 0.032 | 0.022 | 14.286 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 137 | LYS | 1 | 0.934 | 0.981 | 10.178 | -1.179 | -1.179 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 138 | GLU | -1 | -0.909 | -0.958 | 8.629 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 139 | ALA | 0 | 0.029 | 0.013 | 9.503 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 140 | ALA | 0 | -0.013 | 0.000 | 11.269 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 141 | GLU | -1 | -0.894 | -0.964 | 6.344 | 1.406 | 1.406 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 142 | GLN | 0 | 0.000 | -0.009 | 4.777 | -1.187 | -1.098 | -0.001 | -0.002 | -0.086 | 0.000 |
92 | B | 143 | SER | 0 | -0.043 | -0.035 | 7.579 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 144 | TYR | 0 | -0.088 | -0.051 | 3.839 | -0.259 | -0.112 | -0.001 | -0.017 | -0.130 | 0.000 |
94 | B | 145 | ARG | 1 | 0.820 | 0.905 | 9.292 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 146 | ASN | 0 | -0.065 | -0.058 | 11.309 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 147 | GLU | -1 | -0.841 | -0.920 | 13.705 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 148 | VAL | 0 | -0.016 | 0.001 | 13.078 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 149 | PRO | 0 | 0.029 | 0.039 | 15.520 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 150 | ARG | 1 | 0.981 | 0.988 | 18.744 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 151 | VAL | 0 | -0.018 | -0.021 | 20.802 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 152 | MET | 0 | -0.026 | -0.018 | 23.443 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 153 | ASP | -1 | -0.829 | -0.911 | 26.981 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 154 | VAL | 0 | -0.026 | 0.004 | 29.375 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 155 | HIS | 0 | -0.027 | -0.008 | 31.143 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 156 | SER | 0 | 0.015 | -0.016 | 34.301 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 157 | PHE | 0 | 0.058 | 0.009 | 37.340 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 158 | GLN | 0 | 0.028 | 0.007 | 39.141 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 159 | GLN | 0 | 0.064 | 0.055 | 36.446 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 160 | LEU | 0 | 0.005 | 0.009 | 33.585 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 161 | LEU | 0 | 0.032 | 0.004 | 36.512 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 162 | GLN | 0 | -0.054 | -0.026 | 39.271 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 163 | ARG | 1 | 0.865 | 0.936 | 31.743 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 164 | MET | 0 | -0.045 | -0.020 | 35.596 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 165 | GLN | 0 | -0.029 | -0.011 | 37.107 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 166 | ASP | -1 | -0.911 | -0.956 | 33.997 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 167 | PHE | 0 | -0.076 | -0.040 | 30.056 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 168 | ASP | -1 | -0.782 | -0.878 | 33.092 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 169 | LYS | 1 | 0.837 | 0.924 | 34.299 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 170 | CYS | 0 | 0.011 | 0.023 | 34.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 171 | VAL | 0 | -0.006 | -0.001 | 33.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 172 | VAL | 0 | 0.016 | 0.002 | 34.936 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 173 | ALA | 0 | -0.037 | -0.018 | 33.624 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 174 | TYR | 0 | -0.093 | -0.082 | 35.783 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 175 | GLU | -1 | -0.895 | -0.960 | 39.224 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 176 | GLU | -1 | -0.813 | -0.880 | 42.058 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 177 | SER | 0 | -0.037 | -0.018 | 45.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 178 | SER | 0 | -0.025 | -0.029 | 44.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 179 | LYS | 1 | 0.869 | 0.962 | 38.173 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 180 | GLN | 0 | -0.027 | -0.050 | 41.085 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 181 | GLY | 0 | -0.010 | -0.006 | 39.738 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 182 | GLU | -1 | -0.908 | -0.942 | 40.740 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 183 | ILE | 0 | 0.016 | 0.017 | 42.975 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 184 | SER | 0 | -0.023 | 0.006 | 38.125 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 185 | ALA | 0 | 0.052 | 0.022 | 39.897 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 186 | PHE | 0 | 0.011 | -0.010 | 30.411 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 187 | SER | 0 | 0.008 | -0.008 | 34.391 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 188 | ALA | 0 | 0.025 | 0.019 | 35.451 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 189 | ILE | 0 | 0.034 | 0.017 | 34.704 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 190 | VAL | 0 | 0.007 | 0.003 | 29.970 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 191 | SER | 0 | -0.053 | -0.028 | 32.095 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 192 | SER | 0 | -0.063 | -0.040 | 33.923 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 193 | LEU | 0 | -0.030 | 0.012 | 31.476 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 194 | PRO | 0 | 0.009 | 0.009 | 31.979 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 195 | LYS | 1 | 0.968 | 0.981 | 25.601 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 196 | GLY | 0 | -0.012 | 0.003 | 27.404 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 197 | SER | 0 | -0.044 | -0.021 | 28.411 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 198 | SER | 0 | -0.042 | -0.027 | 28.914 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 199 | LEU | 0 | -0.034 | -0.021 | 29.208 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 200 | LEU | 0 | -0.010 | 0.019 | 29.290 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 201 | ILE | 0 | 0.000 | -0.002 | 28.783 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 202 | VAL | 0 | 0.011 | 0.003 | 30.971 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 203 | PHE | 0 | 0.034 | 0.002 | 28.968 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 204 | GLY | 0 | 0.038 | 0.022 | 33.066 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 205 | PRO | 0 | 0.028 | 0.033 | 32.830 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 206 | GLU | -1 | -0.816 | -0.919 | 32.121 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 207 | GLY | 0 | -0.030 | -0.018 | 34.959 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 208 | GLY | 0 | -0.014 | -0.006 | 37.068 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 209 | LEU | 0 | 0.005 | 0.012 | 36.552 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 210 | THR | 0 | -0.051 | -0.027 | 39.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 211 | GLU | -1 | -0.782 | -0.898 | 43.061 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 212 | ALA | 0 | 0.047 | 0.017 | 45.880 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 213 | GLU | -1 | -0.863 | -0.932 | 40.122 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 214 | VAL | 0 | 0.028 | 0.000 | 41.170 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 215 | GLU | -1 | -0.923 | -0.937 | 43.123 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 216 | ARG | 1 | 0.978 | 0.986 | 44.098 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 217 | LEU | 0 | -0.063 | -0.034 | 38.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 218 | THR | 0 | -0.045 | -0.036 | 41.866 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 219 | GLU | -1 | -0.951 | -0.976 | 44.170 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 220 | GLN | 0 | -0.071 | -0.036 | 41.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 221 | ASP | -1 | -0.863 | -0.932 | 41.596 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 222 | GLY | 0 | -0.046 | -0.019 | 39.148 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 223 | VAL | 0 | -0.012 | -0.020 | 38.996 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 224 | THR | 0 | 0.034 | 0.031 | 38.838 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 225 | CYS | 0 | -0.079 | -0.028 | 36.863 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 226 | GLY | 0 | 0.071 | 0.045 | 37.306 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 227 | LEU | 0 | -0.021 | -0.021 | 31.549 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 228 | GLY | 0 | 0.013 | 0.019 | 34.507 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 229 | PRO | 0 | 0.055 | 0.016 | 36.751 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 230 | ARG | 1 | 0.934 | 0.965 | 33.500 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 231 | ILE | 0 | -0.011 | -0.011 | 36.025 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 232 | LEU | 0 | 0.014 | 0.018 | 30.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 233 | ARG | 1 | 0.941 | 0.975 | 29.614 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 234 | THR | 0 | -0.005 | -0.004 | 29.649 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 235 | GLU | -1 | -0.741 | -0.886 | 25.366 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 236 | THR | 0 | -0.044 | -0.030 | 25.648 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 237 | ALA | 0 | 0.000 | 0.009 | 27.253 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 238 | PRO | 0 | 0.070 | 0.022 | 25.434 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 239 | LEU | 0 | 0.022 | 0.016 | 21.789 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 240 | TYR | 0 | -0.022 | 0.004 | 24.709 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 241 | ALA | 0 | 0.007 | 0.009 | 27.623 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 242 | LEU | 0 | 0.026 | 0.013 | 21.821 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 243 | SER | 0 | 0.010 | -0.004 | 23.480 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 244 | ALA | 0 | -0.049 | -0.024 | 24.494 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 245 | ILE | 0 | -0.020 | -0.011 | 25.268 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 246 | SER | 0 | 0.010 | -0.013 | 21.367 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 247 | TYR | 0 | 0.019 | 0.009 | 23.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 248 | GLN | 0 | 0.003 | -0.017 | 26.115 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 249 | THR | 0 | -0.061 | -0.061 | 25.753 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 250 | GLU | -1 | -0.812 | -0.887 | 20.676 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 251 | LEU | 0 | -0.069 | -0.022 | 21.669 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 252 | LEU | 0 | -0.073 | -0.016 | 25.254 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 253 | ARG | 1 | 0.893 | 0.973 | 25.614 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |