
FMODB ID: YNRM2
Calculation Name: 2E7V-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2E7V
Chain ID: A
UniProt ID: Q8VHK8
Base Structure: X-ray
Registration Date: 2025-07-08
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 232 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -977527.880864 |
---|---|
FMO2-HF: Nuclear repulsion | 929753.812758 |
FMO2-HF: Total energy | -47774.068106 |
FMO2-MP2: Total energy | -47913.742717 |
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:45:LYS)
Summations of interaction energy for
fragment #1(A:45:LYS)
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. |
-19.809 | -34.489 | 10.155 | 10.506 | -5.985 | 0.037 |
Interaction energy analysis for fragmet #1(A:45:LYS)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4 | A | 46 | LYS | 1 | 0.794 | 1.051 | 4.070 | 1.040 | 1.392 | 0.002 | -0.142 | -0.212 | 0.000 |
5 | A | 47 | ALA | 0 | 0.166 | -0.090 | 3.819 | -2.584 | -0.854 | -0.020 | -1.059 | -0.651 | 0.002 |
6 | A | 47 | ALA | 0 | -0.079 | 0.107 | 7.371 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 48 | TYR | 0 | -0.012 | -0.126 | 6.955 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 48 | TYR | 0 | -0.087 | 0.070 | 8.939 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 49 | PHE | 0 | 0.085 | -0.093 | 9.766 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 49 | PHE | 0 | -0.039 | 0.121 | 12.322 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 50 | TYR | 0 | 0.032 | -0.085 | 13.304 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 50 | TYR | 0 | -0.100 | 0.041 | 11.654 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 51 | HIS | 0 | 0.075 | -0.074 | 16.094 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 51 | HIS | 0 | -0.046 | 0.099 | 18.940 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 52 | SER | 0 | -0.028 | -0.075 | 19.679 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 52 | SER | 0 | 0.005 | 0.041 | 21.197 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 53 | SER | 0 | 0.023 | -0.062 | 22.891 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 53 | SER | 0 | -0.053 | 0.054 | 27.183 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 54 | PHE | 0 | 0.059 | -0.128 | 26.476 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 54 | PHE | 0 | -0.109 | 0.087 | 21.860 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 55 | GLN | 0 | 0.088 | -0.077 | 27.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 55 | GLN | 0 | -0.020 | 0.131 | 30.290 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 56 | ILE | 0 | 0.077 | -0.099 | 30.802 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 56 | ILE | 0 | -0.141 | 0.074 | 28.489 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 57 | LEU | 0 | 0.065 | -0.121 | 32.065 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 57 | LEU | 0 | -0.072 | 0.111 | 32.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 58 | ASN | 0 | 0.083 | -0.063 | 34.788 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 58 | ASN | 0 | -0.136 | 0.048 | 36.778 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 59 | VAL | 0 | 0.111 | -0.105 | 36.341 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 59 | VAL | 0 | -0.095 | 0.085 | 34.745 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 60 | GLU | 0 | 0.126 | -0.111 | 37.684 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 60 | GLU | -1 | -1.005 | -0.823 | 41.721 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 61 | TYR | 0 | 0.106 | -0.119 | 38.343 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 61 | TYR | 0 | -0.191 | 0.026 | 35.427 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 62 | THR | 0 | 0.032 | -0.082 | 39.200 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 62 | THR | 0 | -0.027 | 0.089 | 40.093 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 63 | GLU | 0 | 0.137 | -0.099 | 39.825 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 63 | GLU | -1 | -0.967 | -0.826 | 42.971 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 64 | ALA | 0 | 0.076 | -0.124 | 39.785 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 64 | ALA | 0 | -0.027 | 0.151 | 39.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 65 | LEU | 0 | -0.039 | -0.144 | 36.004 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 65 | LEU | 0 | -0.047 | 0.134 | 34.854 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 66 | ASN | 0 | 0.127 | -0.096 | 35.310 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 66 | ASN | 0 | -0.042 | 0.150 | 38.807 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 67 | SER | 0 | -0.037 | -0.101 | 35.905 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 67 | SER | 0 | -0.063 | 0.077 | 36.863 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 68 | PRO | 0 | 0.047 | -0.100 | 30.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 69 | ALA | 0 | 0.083 | -0.031 | 32.521 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 69 | ALA | 0 | -0.072 | 0.114 | 35.364 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 70 | THR | 0 | -0.045 | -0.097 | 34.849 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 70 | THR | 0 | -0.036 | 0.057 | 36.689 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 71 | HIS | 0 | 0.136 | -0.059 | 34.939 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 71 | HIS | 0 | -0.042 | 0.116 | 37.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 72 | GLU | 0 | 0.025 | -0.137 | 35.128 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 72 | GLU | -1 | -0.854 | -0.799 | 37.294 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 73 | TYR | 0 | 0.152 | -0.071 | 33.499 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 73 | TYR | 0 | -0.107 | 0.116 | 28.880 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 74 | ARG | 0 | 0.033 | -0.099 | 30.520 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 74 | ARG | 1 | 0.834 | 1.040 | 30.731 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 75 | THR | 0 | 0.060 | -0.076 | 30.153 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 75 | THR | 0 | -0.029 | 0.072 | 33.741 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 76 | LEU | 0 | 0.088 | -0.106 | 31.133 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 76 | LEU | 0 | -0.061 | 0.132 | 31.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 77 | SER | 0 | -0.018 | -0.123 | 28.058 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 77 | SER | 0 | -0.026 | 0.078 | 27.195 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 78 | GLU | 0 | 0.140 | -0.090 | 26.387 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | GLU | -1 | -1.026 | -0.844 | 27.013 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | ARG | 0 | 0.058 | -0.134 | 26.434 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 79 | ARG | 1 | 0.846 | 1.095 | 28.930 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 80 | ILE | 0 | 0.071 | -0.094 | 26.575 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 80 | ILE | 0 | -0.055 | 0.097 | 24.869 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 81 | GLU | 0 | 0.041 | -0.145 | 22.643 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | GLU | -1 | -0.885 | -0.781 | 22.244 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | ALA | 0 | 0.099 | -0.101 | 21.978 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ALA | 0 | -0.039 | 0.136 | 25.495 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | MET | 0 | 0.061 | -0.104 | 23.391 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | MET | 0 | -0.105 | 0.115 | 25.688 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | ILE | 0 | 0.131 | -0.064 | 21.182 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ILE | 0 | -0.081 | 0.082 | 19.011 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | THR | 0 | -0.012 | -0.105 | 18.596 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | THR | 0 | -0.097 | 0.008 | 18.143 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ASP | 0 | 0.079 | -0.148 | 19.105 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ASP | -1 | -0.971 | -0.797 | 23.283 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | GLU | 0 | 0.057 | -0.126 | 21.176 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | GLU | -1 | -0.871 | -0.762 | 21.094 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | PHE | 0 | 0.042 | -0.111 | 16.500 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | PHE | 0 | -0.093 | 0.072 | 15.480 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ARG | 0 | 0.014 | -0.135 | 16.534 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.910 | 1.110 | 13.255 | 0.939 | 0.939 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLY | 0 | -0.001 | -0.074 | 17.823 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | SER | 0 | -0.005 | -0.003 | 17.840 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | SER | 0 | -0.001 | 0.072 | 16.649 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | SER | 0 | 0.020 | -0.070 | 15.914 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 92 | SER | 0 | -0.019 | 0.073 | 15.762 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 93 | LEU | 0 | 0.004 | -0.127 | 12.388 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 93 | LEU | 0 | -0.085 | 0.108 | 11.267 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 94 | LYS | 0 | 0.106 | -0.097 | 12.351 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 94 | LYS | 1 | 0.856 | 1.075 | 13.969 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 95 | SER | 0 | -0.011 | -0.106 | 10.390 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 95 | SER | 0 | -0.004 | 0.096 | 9.780 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 96 | GLU | 0 | -0.030 | -0.164 | 7.709 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 96 | GLU | -1 | -0.830 | -0.787 | 7.319 | -1.433 | -1.433 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 97 | PHE | 0 | 0.140 | -0.079 | 8.690 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 97 | PHE | 0 | -0.021 | 0.142 | 13.010 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 98 | ILE | 0 | 0.002 | -0.096 | 10.975 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 98 | ILE | 0 | -0.185 | 0.016 | 7.764 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 99 | ARG | 0 | 0.107 | -0.099 | 11.721 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 99 | ARG | 1 | 0.899 | 1.076 | 13.161 | 1.125 | 1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 100 | THR | 0 | -0.037 | -0.107 | 15.160 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 100 | THR | 0 | -0.006 | 0.067 | 17.679 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 101 | HIS | 0 | 0.047 | -0.064 | 17.920 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 101 | HIS | 0 | -0.101 | 0.071 | 18.332 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 102 | VAL | 0 | 0.095 | -0.114 | 21.053 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 102 | VAL | 0 | -0.041 | 0.137 | 24.543 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 103 | VAL | 0 | 0.063 | -0.117 | 24.143 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 103 | VAL | 0 | -0.140 | 0.094 | 22.262 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 104 | LYS | 0 | 0.039 | -0.115 | 24.759 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 104 | LYS | 1 | 0.835 | 1.060 | 28.225 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 105 | LEU | 0 | 0.080 | -0.106 | 28.351 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 105 | LEU | 0 | -0.019 | 0.158 | 29.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 106 | ARG | 0 | 0.046 | -0.103 | 31.014 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 106 | ARG | 1 | 0.663 | 0.912 | 28.972 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 107 | LYS | 0 | 0.175 | -0.066 | 33.240 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 107 | LYS | 1 | 0.827 | 1.053 | 37.759 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 108 | GLU | 0 | 0.004 | -0.165 | 36.133 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 108 | GLU | -1 | -0.911 | -0.798 | 33.319 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 109 | GLY | 0 | -0.003 | -0.094 | 37.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 110 | THR | 0 | -0.001 | -0.018 | 40.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 110 | THR | 0 | 0.025 | 0.102 | 42.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 111 | GLY | 0 | 0.053 | -0.046 | 37.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 112 | VAL | 0 | 0.104 | -0.007 | 34.586 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 112 | VAL | 0 | -0.064 | 0.107 | 32.510 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 113 | VAL | 0 | 0.076 | -0.118 | 31.266 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 113 | VAL | 0 | -0.102 | 0.127 | 29.693 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 114 | ALA | 0 | 0.109 | -0.090 | 27.951 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 114 | ALA | 0 | -0.068 | 0.109 | 27.329 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 115 | ASP | 0 | 0.106 | -0.085 | 25.548 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 115 | ASP | -1 | -0.877 | -0.753 | 25.228 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 116 | VAL | 0 | 0.066 | -0.116 | 22.406 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 116 | VAL | 0 | -0.026 | 0.134 | 20.361 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 117 | VAL | 0 | 0.077 | -0.106 | 18.771 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 117 | VAL | 0 | -0.052 | 0.098 | 16.735 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 118 | MET | 0 | 0.085 | -0.106 | 15.919 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 118 | MET | 0 | -0.072 | 0.122 | 15.414 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 119 | LYS | 0 | 0.118 | -0.075 | 12.238 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 119 | LYS | 1 | 0.816 | 1.043 | 9.468 | 2.009 | 2.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 120 | PHE | 0 | 0.029 | -0.101 | 9.304 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 120 | PHE | 0 | -0.026 | 0.116 | 9.033 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 121 | ARG | 0 | 0.059 | -0.091 | 5.382 | -0.203 | -0.193 | -0.002 | -0.003 | -0.006 | 0.000 |
150 | A | 121 | ARG | 1 | 0.834 | 1.040 | 4.541 | 2.791 | 2.887 | -0.001 | -0.033 | -0.064 | 0.000 |
151 | A | 122 | SER | 0 | 0.056 | -0.101 | 3.857 | -0.014 | 0.135 | 0.020 | 0.012 | -0.181 | 0.000 |
152 | A | 122 | SER | 0 | -0.065 | 0.044 | 5.756 | 0.381 | 0.415 | -0.001 | -0.005 | -0.027 | 0.000 |
153 | A | 123 | SER | 0 | 0.049 | -0.003 | 2.741 | 9.323 | -5.100 | -0.106 | 15.174 | -0.646 | 0.001 |
154 | A | 123 | SER | 0 | 0.032 | 0.100 | 6.598 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 124 | LYS | 0 | 0.121 | -0.053 | 2.913 | 0.538 | 0.316 | 0.214 | 0.526 | -0.517 | -0.001 |
156 | A | 124 | LYS | 1 | 0.879 | 1.069 | 2.167 | -31.202 | -33.384 | 9.947 | -4.103 | -3.663 | 0.035 |
157 | A | 125 | ARG | 0 | 0.085 | -0.109 | 3.299 | -0.373 | -0.597 | 0.102 | 0.139 | -0.018 | 0.000 |
158 | A | 125 | ARG | 1 | 0.947 | 1.097 | 7.583 | -1.586 | -1.586 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 126 | ASN | 0 | 0.123 | -0.097 | 6.275 | -0.524 | -0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 126 | ASN | 0 | -0.065 | 0.093 | 8.756 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 127 | ASN | 0 | 0.108 | -0.084 | 8.890 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 127 | ASN | 0 | -0.037 | 0.150 | 12.587 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 128 | ARG | 0 | 0.134 | -0.047 | 11.637 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 128 | ARG | 1 | 0.916 | 1.097 | 12.814 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 129 | LYS | 0 | -0.014 | -0.150 | 13.077 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 129 | LYS | 1 | 0.947 | 1.068 | 16.679 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 130 | VAL | 0 | 0.182 | -0.076 | 13.501 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 130 | VAL | 0 | -0.060 | 0.129 | 12.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 131 | MET | 0 | 0.120 | -0.082 | 11.512 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 131 | MET | 0 | -0.066 | 0.119 | 8.641 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 132 | LYS | 0 | 0.113 | -0.074 | 12.532 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 132 | LYS | 1 | 0.832 | 1.057 | 16.193 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 133 | THR | 0 | 0.029 | -0.060 | 15.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 133 | THR | 0 | -0.045 | 0.048 | 16.347 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 134 | ARG | 0 | 0.062 | -0.075 | 14.791 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 134 | ARG | 1 | 0.775 | 0.988 | 9.670 | 1.030 | 1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 135 | ILE | 0 | 0.113 | -0.062 | 15.714 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 135 | ILE | 0 | -0.092 | 0.078 | 13.241 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 136 | GLN | 0 | 0.100 | -0.084 | 16.728 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 136 | GLN | 0 | -0.057 | 0.097 | 19.711 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 137 | SER | 0 | -0.057 | -0.113 | 19.533 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 137 | SER | 0 | -0.009 | 0.076 | 19.532 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 138 | VAL | 0 | 0.116 | -0.062 | 19.155 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 138 | VAL | 0 | -0.080 | 0.088 | 17.348 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 139 | LEU | 0 | 0.071 | -0.090 | 20.458 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 139 | LEU | 0 | -0.085 | 0.076 | 19.910 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 140 | ARG | 0 | 0.158 | -0.048 | 22.339 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 140 | ARG | 1 | 0.795 | 1.044 | 22.762 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 141 | ARG | 0 | 0.048 | -0.083 | 24.139 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 141 | ARG | 1 | 0.674 | 0.942 | 21.292 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 142 | LEU | 0 | 0.041 | -0.100 | 25.347 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 142 | LEU | 0 | -0.075 | 0.091 | 23.302 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 143 | SER | 0 | 0.038 | -0.074 | 26.845 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 143 | SER | 0 | -0.105 | 0.021 | 28.092 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 144 | SER | 0 | -0.007 | -0.088 | 29.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 144 | SER | 0 | 0.032 | 0.103 | 32.081 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 145 | SER | 0 | -0.027 | -0.092 | 32.484 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 145 | SER | 0 | -0.015 | 0.079 | 33.501 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 146 | GLY | 0 | -0.037 | -0.107 | 30.438 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 147 | ASN | 0 | 0.024 | -0.047 | 29.710 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 147 | ASN | 0 | -0.053 | 0.101 | 31.252 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 148 | LEU | 0 | 0.057 | -0.061 | 26.699 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 148 | LEU | 0 | -0.101 | 0.085 | 23.805 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 149 | GLU | 0 | 0.035 | -0.144 | 27.475 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 149 | GLU | -1 | -0.812 | -0.748 | 29.846 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 150 | ILE | 0 | 0.111 | -0.102 | 27.628 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 150 | ILE | 0 | -0.062 | 0.091 | 24.675 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 151 | ALA | 0 | 0.047 | -0.114 | 28.852 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 151 | ALA | 0 | -0.044 | 0.144 | 32.498 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 152 | PRO | 0 | -0.040 | -0.127 | 31.008 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 153 | SER | 0 | 0.101 | 0.029 | 32.152 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 153 | SER | 0 | -0.022 | 0.081 | 36.247 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 154 | ASN | 0 | 0.037 | -0.076 | 35.347 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 154 | ASN | 0 | -0.077 | 0.078 | 33.070 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 155 | GLU | 0 | 0.106 | -0.102 | 36.618 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 155 | GLU | -1 | -0.984 | -0.836 | 40.528 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 156 | ILE | 0 | 0.048 | -0.117 | 40.261 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 156 | ILE | 0 | -0.081 | 0.106 | 40.586 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 157 | THR | 0 | -0.011 | -0.093 | 42.485 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 157 | THR | 0 | -0.021 | 0.082 | 43.766 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 158 | SER | 0 | 0.013 | -0.077 | 45.043 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 158 | SER | 0 | -0.006 | 0.075 | 45.409 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 159 | LEU | 0 | -0.006 | -0.113 | 45.593 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 159 | LEU | 0 | -0.068 | 0.107 | 47.002 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 160 | THR | 0 | 0.052 | -0.066 | 46.325 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 160 | THR | 0 | -0.012 | 0.046 | 46.387 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 161 | ASP | 0 | 0.072 | -0.121 | 42.262 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 161 | ASP | -1 | -0.954 | -0.809 | 40.446 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 162 | GLN | 0 | 0.035 | -0.111 | 42.110 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 162 | GLN | 0 | -0.105 | 0.093 | 42.043 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 163 | ASP | 0 | -0.114 | -0.156 | 37.161 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 163 | ASP | -1 | -0.905 | -0.945 | 37.264 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |