FMODB ID: 17Y7Z
Calculation Name: 1VSK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1VSK
Chain ID: A
UniProt ID: O92956
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.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1319319.146625 |
---|---|
FMO2-HF: Nuclear repulsion | 1263354.694965 |
FMO2-HF: Total energy | -55964.45166 |
FMO2-MP2: Total energy | -56127.969163 |
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:54:GLY)
Summations of interaction energy for
fragment #1(A:54:GLY)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-3.33 | -0.71 | 0.026 | -1.459 | -1.186 | 0.002 |
Interaction energy analysis for fragmet #1(A:54:GLY)
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 | 56 | GLY | 0 | -0.010 | 0.017 | 3.109 | -2.454 | 0.150 | 0.027 | -1.454 | -1.177 | 0.002 |
4 | A | 57 | PRO | 0 | 0.009 | 0.006 | 4.725 | -0.953 | -0.937 | -0.001 | -0.005 | -0.009 | 0.000 |
5 | A | 58 | LEU | 0 | 0.017 | -0.002 | 6.958 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 59 | GLN | 0 | 0.048 | 0.022 | 7.779 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 60 | ILE | 0 | 0.023 | 0.019 | 11.840 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 61 | TRP | 0 | 0.029 | 0.028 | 14.649 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 62 | GLN | 0 | 0.027 | 0.011 | 18.233 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 63 | THR | 0 | 0.003 | -0.007 | 21.531 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 64 | ASN | 0 | 0.029 | 0.016 | 24.825 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 65 | PHE | 0 | 0.013 | -0.006 | 28.554 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 66 | THR | 0 | 0.012 | 0.011 | 32.058 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 67 | LEU | 0 | -0.012 | 0.005 | 34.400 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 68 | GLU | -1 | -0.824 | -0.918 | 37.104 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 69 | PRO | 0 | 0.037 | -0.001 | 39.109 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 70 | ARG | 1 | 0.854 | 0.922 | 41.089 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 71 | MET | 0 | -0.006 | 0.008 | 36.886 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 72 | ALA | 0 | 0.041 | 0.039 | 40.927 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 73 | PRO | 0 | 0.035 | 0.013 | 43.620 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 74 | ARG | 1 | 0.867 | 0.931 | 37.249 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 75 | SER | 0 | 0.068 | 0.035 | 38.828 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 76 | TRP | 0 | -0.012 | -0.001 | 36.307 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 77 | LEU | 0 | 0.023 | 0.008 | 32.982 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 78 | ALA | 0 | 0.007 | 0.016 | 29.797 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 79 | VAL | 0 | -0.017 | -0.019 | 26.687 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 80 | THR | 0 | 0.045 | -0.005 | 21.598 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 81 | VAL | 0 | -0.014 | -0.001 | 20.026 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 82 | ASP | -1 | -0.781 | -0.869 | 15.106 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 83 | THR | 0 | -0.087 | -0.087 | 15.178 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 84 | ALA | 0 | -0.015 | 0.014 | 11.618 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 85 | SER | 0 | -0.020 | -0.051 | 13.389 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 86 | SER | 0 | -0.049 | -0.031 | 15.756 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 87 | ALA | 0 | 0.018 | 0.032 | 18.515 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 88 | ILE | 0 | -0.028 | -0.026 | 20.438 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 89 | VAL | 0 | 0.042 | 0.015 | 22.874 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 90 | VAL | 0 | -0.009 | -0.013 | 25.424 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 91 | THR | 0 | 0.004 | -0.002 | 29.044 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 92 | GLN | 0 | 0.019 | 0.006 | 31.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 93 | HIS | 0 | 0.015 | 0.024 | 32.541 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 94 | GLY | 0 | 0.015 | 0.011 | 37.111 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 95 | ARG | 1 | 0.948 | 0.965 | 38.925 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 96 | VAL | 0 | 0.030 | 0.037 | 35.403 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 97 | THR | 0 | -0.014 | -0.014 | 35.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 98 | SER | 0 | 0.042 | -0.001 | 32.558 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 99 | VAL | 0 | 0.002 | 0.013 | 31.994 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 100 | ALA | 0 | -0.015 | 0.004 | 32.853 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 101 | ALA | 0 | 0.060 | 0.029 | 28.921 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 102 | GLN | 0 | 0.042 | 0.034 | 28.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 103 | HIS | 0 | 0.032 | 0.011 | 28.356 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 104 | HIS | 0 | -0.031 | 0.021 | 26.653 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 105 | TRP | 0 | 0.024 | -0.015 | 23.947 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 106 | ALA | 0 | -0.018 | -0.004 | 24.257 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 107 | THR | 0 | -0.023 | -0.017 | 25.721 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 108 | ALA | 0 | 0.008 | 0.004 | 22.469 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 109 | ILE | 0 | -0.033 | -0.021 | 20.271 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 110 | ALA | 0 | -0.057 | -0.021 | 21.268 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 111 | VAL | 0 | -0.032 | -0.009 | 22.668 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 112 | LEU | 0 | -0.021 | -0.008 | 18.049 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 113 | GLY | 0 | 0.034 | 0.038 | 16.897 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 114 | ARG | 1 | 0.894 | 0.925 | 16.673 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 115 | PRO | 0 | 0.010 | 0.026 | 14.528 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 116 | LYS | 1 | 0.841 | 0.908 | 10.771 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 117 | ALA | 0 | 0.016 | 0.005 | 14.172 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 118 | ILE | 0 | 0.013 | 0.007 | 16.795 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 119 | LYS | 1 | 0.802 | 0.934 | 18.710 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 120 | THR | 0 | -0.016 | -0.020 | 21.511 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 121 | ASP | -1 | -0.794 | -0.901 | 25.321 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 122 | ASN | 0 | 0.025 | 0.000 | 28.036 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 123 | GLY | 0 | 0.044 | 0.028 | 30.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 124 | SER | 0 | 0.032 | 0.011 | 32.182 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 125 | CYS | 0 | -0.043 | -0.011 | 31.469 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 126 | PHE | 0 | 0.039 | 0.014 | 27.925 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 127 | THR | 0 | -0.013 | -0.005 | 28.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 128 | SER | 0 | -0.004 | 0.015 | 30.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 129 | LYS | 1 | 0.960 | 0.961 | 31.597 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 130 | SER | 0 | -0.026 | -0.030 | 32.019 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 131 | THR | 0 | 0.017 | 0.005 | 27.773 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 132 | ARG | 1 | 0.866 | 0.931 | 27.181 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 133 | GLU | -1 | -0.840 | -0.882 | 27.104 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 134 | TRP | 0 | -0.011 | -0.015 | 24.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 135 | LEU | 0 | 0.012 | -0.002 | 22.422 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 136 | ALA | 0 | 0.004 | 0.009 | 22.910 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 137 | ARG | 1 | 0.895 | 0.933 | 23.851 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 138 | TRP | 0 | 0.023 | 0.007 | 21.260 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 139 | GLY | 0 | -0.026 | 0.008 | 19.946 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 140 | ILE | 0 | -0.075 | -0.031 | 18.171 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 141 | ALA | 0 | 0.020 | 0.013 | 17.477 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 142 | HIS | 0 | 0.020 | 0.002 | 19.345 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 143 | THR | 0 | 0.000 | -0.001 | 19.120 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 144 | THR | 0 | -0.026 | -0.010 | 22.403 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 145 | GLY | 0 | 0.061 | 0.025 | 24.811 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 146 | ILE | 0 | 0.031 | 0.019 | 27.402 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 147 | PRO | 0 | 0.043 | 0.002 | 29.408 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 148 | GLY | 0 | 0.056 | 0.032 | 29.523 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 149 | ASN | 0 | -0.042 | -0.014 | 25.359 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 150 | SER | 0 | 0.079 | 0.015 | 25.030 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 151 | GLN | 0 | 0.037 | 0.032 | 21.444 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 152 | GLY | 0 | -0.025 | -0.039 | 21.037 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 153 | GLN | 0 | -0.048 | -0.030 | 22.664 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 154 | ALA | 0 | 0.049 | 0.035 | 24.698 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 155 | MET | 0 | -0.028 | 0.010 | 18.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 156 | VAL | 0 | 0.000 | 0.010 | 23.498 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 157 | GLU | -1 | -0.891 | -0.952 | 25.366 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 158 | ARG | 1 | 0.937 | 0.968 | 24.797 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 159 | ALA | 0 | 0.013 | 0.005 | 25.295 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 160 | ASN | 0 | -0.018 | -0.013 | 27.363 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 161 | ARG | 1 | 0.928 | 0.958 | 30.612 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 162 | LEU | 0 | 0.004 | 0.003 | 27.562 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 163 | LEU | 0 | 0.013 | 0.014 | 30.067 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 164 | LYS | 1 | 0.836 | 0.909 | 31.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 165 | ASP | -1 | -0.782 | -0.872 | 34.557 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 166 | LYS | 1 | 0.900 | 0.961 | 31.422 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 167 | ILE | 0 | 0.007 | -0.009 | 34.461 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 168 | ARG | 1 | 0.800 | 0.888 | 37.181 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 169 | VAL | 0 | 0.019 | 0.007 | 38.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 170 | LEU | 0 | -0.021 | -0.011 | 35.417 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 171 | ALA | 0 | -0.015 | -0.002 | 39.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 172 | GLU | -1 | -0.799 | -0.904 | 42.552 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 173 | GLY | 0 | -0.029 | -0.006 | 43.088 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 174 | ASP | -1 | -0.850 | -0.920 | 42.217 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 175 | GLY | 0 | 0.034 | 0.024 | 45.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 176 | PHE | 0 | -0.020 | -0.022 | 44.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 177 | MET | 0 | 0.014 | 0.007 | 45.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 178 | LYS | 1 | 0.925 | 0.945 | 46.982 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 179 | ARG | 1 | 0.818 | 0.902 | 45.437 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 180 | ILE | 0 | 0.024 | 0.031 | 40.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 181 | PRO | 0 | 0.024 | 0.015 | 44.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 182 | THR | 0 | 0.074 | 0.021 | 44.142 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 183 | SER | 0 | -0.024 | 0.006 | 43.457 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 184 | LYS | 1 | 0.869 | 0.912 | 42.783 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 185 | GLN | 0 | -0.042 | -0.015 | 40.082 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 186 | GLY | 0 | 0.023 | 0.016 | 37.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 187 | GLU | -1 | -0.785 | -0.879 | 36.388 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 188 | LEU | 0 | -0.023 | -0.002 | 36.819 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 189 | LEU | 0 | 0.013 | -0.001 | 32.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 190 | ALA | 0 | 0.018 | 0.012 | 32.267 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 191 | LYS | 1 | 0.845 | 0.922 | 32.146 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 192 | ALA | 0 | -0.011 | -0.014 | 33.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 193 | MET | 0 | 0.001 | 0.002 | 25.632 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 194 | TYR | 0 | 0.031 | 0.025 | 27.950 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 195 | ALA | 0 | -0.013 | -0.009 | 28.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 196 | LEU | 0 | -0.074 | -0.030 | 26.884 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 197 | ASN | 0 | -0.032 | -0.029 | 23.244 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 198 | HIS | 0 | 0.033 | 0.021 | 23.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 199 | PHE | 0 | -0.070 | -0.023 | 22.351 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |