
FMODB ID: QNQVY
Calculation Name: 2EPI-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2EPI
Chain ID: A
UniProt ID: Q58452
Base Structure: X-ray
Registration Date: 2025-07-10
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 | 190 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -688137.277839 |
---|---|
FMO2-HF: Nuclear repulsion | 650131.806317 |
FMO2-HF: Total energy | -38005.471522 |
FMO2-MP2: Total energy | -38117.1937 |
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:2:ILE)
Summations of interaction energy for
fragment #1(A:2:ILE)
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. |
-3.877 | -0.855 | 0.054 | -1.416 | -1.66 | 0.001 |
Interaction energy analysis for fragmet #1(A:2:ILE)
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 | 3 | PHE | 0 | -0.077 | 0.091 | 4.569 | -1.130 | -0.759 | 0.000 | -0.134 | -0.237 | 0.000 |
5 | A | 4 | MET | 0 | 0.165 | -0.086 | 2.773 | -1.917 | 0.314 | 0.054 | -1.137 | -1.148 | 0.002 |
6 | A | 4 | MET | 0 | -0.156 | 0.104 | 4.228 | -0.180 | -0.108 | -0.001 | -0.011 | -0.060 | 0.000 |
7 | A | 5 | ARG | 0 | 0.112 | -0.095 | 3.818 | -0.013 | 0.335 | 0.001 | -0.134 | -0.215 | -0.001 |
8 | A | 5 | ARG | 1 | 0.731 | 1.007 | 5.885 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 6 | LYS | 0 | 0.130 | -0.073 | 6.119 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 6 | LYS | 1 | 0.800 | 1.030 | 8.432 | -0.925 | -0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 7 | VAL | 0 | -0.035 | -0.138 | 8.951 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 7 | VAL | 0 | -0.009 | 0.121 | 10.840 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 8 | VAL | 0 | 0.104 | -0.075 | 12.460 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 8 | VAL | 0 | -0.091 | 0.081 | 15.407 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 9 | ALA | 0 | 0.083 | -0.119 | 16.025 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 9 | ALA | 0 | -0.058 | 0.101 | 16.961 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 10 | GLU | 0 | 0.093 | -0.131 | 18.486 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 10 | GLU | -1 | -1.036 | -0.835 | 22.791 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 11 | VAL | 0 | 0.031 | -0.130 | 22.076 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 11 | VAL | 0 | -0.053 | 0.115 | 21.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 12 | SER | 0 | 0.017 | -0.086 | 23.789 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 12 | SER | 0 | 0.007 | 0.098 | 27.959 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 13 | ILE | 0 | 0.082 | -0.103 | 27.522 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 13 | ILE | 0 | -0.067 | 0.132 | 25.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 14 | ILE | 0 | 0.068 | -0.141 | 29.462 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 14 | ILE | 0 | -0.082 | 0.125 | 31.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 15 | PRO | 0 | -0.023 | -0.085 | 33.122 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 16 | LEU | 0 | 0.065 | -0.017 | 35.208 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 16 | LEU | 0 | -0.112 | 0.096 | 36.878 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 17 | GLY | 0 | 0.093 | -0.070 | 38.468 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 18 | LYS | 0 | 0.026 | -0.072 | 40.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 18 | LYS | 1 | 0.889 | 1.127 | 44.776 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 19 | GLY | 0 | 0.009 | -0.091 | 43.531 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 20 | ALA | 0 | 0.117 | -0.005 | 43.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 20 | ALA | 0 | -0.081 | 0.120 | 45.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 21 | SER | 0 | 0.091 | -0.087 | 40.848 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 21 | SER | 0 | -0.036 | 0.065 | 40.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 22 | VAL | 0 | -0.055 | -0.123 | 37.011 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 22 | VAL | 0 | 0.042 | 0.154 | 35.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 23 | SER | 0 | 0.108 | -0.071 | 35.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 23 | SER | 0 | -0.021 | 0.088 | 36.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 24 | LYS | 0 | 0.073 | -0.091 | 34.636 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 24 | LYS | 1 | 0.888 | 1.079 | 36.932 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 25 | TYR | 0 | 0.065 | -0.111 | 33.492 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 25 | TYR | 0 | -0.032 | 0.118 | 33.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 26 | VAL | 0 | 0.106 | -0.082 | 30.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 26 | VAL | 0 | -0.050 | 0.104 | 30.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 27 | LYS | 0 | 0.122 | -0.085 | 29.730 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 27 | LYS | 1 | 0.825 | 1.059 | 32.093 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 28 | LYS | 0 | 0.082 | -0.084 | 29.671 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 28 | LYS | 1 | 0.723 | 0.989 | 30.252 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 29 | ALA | 0 | 0.123 | -0.096 | 27.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 29 | ALA | 0 | -0.071 | 0.111 | 26.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 30 | ILE | 0 | 0.118 | -0.091 | 25.354 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 30 | ILE | 0 | -0.122 | 0.072 | 25.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 31 | GLU | 0 | 0.056 | -0.121 | 24.833 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 31 | GLU | -1 | -1.035 | -0.864 | 27.809 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 32 | VAL | 0 | 0.028 | -0.111 | 24.301 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 32 | VAL | 0 | -0.091 | 0.104 | 22.416 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 33 | PHE | 0 | 0.089 | -0.082 | 20.723 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 33 | PHE | 0 | -0.024 | 0.090 | 20.826 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 34 | LYS | 0 | 0.020 | -0.092 | 19.941 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 34 | LYS | 1 | 0.841 | 1.059 | 23.249 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 35 | LYS | 0 | 0.068 | -0.082 | 21.038 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 35 | LYS | 1 | 0.763 | 0.978 | 21.440 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 36 | TYR | 0 | 0.035 | -0.090 | 17.033 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 36 | TYR | 0 | -0.168 | 0.027 | 15.803 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 37 | ASP | 0 | 0.108 | -0.091 | 13.714 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 37 | ASP | -1 | -1.034 | -0.853 | 12.105 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 38 | LEU | 0 | 0.042 | -0.141 | 13.382 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 38 | LEU | 0 | -0.097 | 0.092 | 13.564 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 39 | LYS | 0 | 0.076 | -0.067 | 15.687 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 39 | LYS | 1 | 0.833 | 1.038 | 14.867 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 40 | VAL | 0 | 0.079 | -0.107 | 17.854 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 40 | VAL | 0 | -0.118 | 0.082 | 20.039 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 41 | GLU | 0 | 0.108 | -0.093 | 21.058 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 41 | GLU | -1 | -1.046 | -0.859 | 21.559 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 42 | THR | 0 | 0.048 | -0.090 | 23.624 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 42 | THR | 0 | -0.052 | 0.059 | 26.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 43 | ASN | 0 | 0.060 | -0.036 | 26.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 43 | ASN | 0 | -0.053 | 0.074 | 26.358 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 44 | ALA | 0 | 0.134 | -0.107 | 29.186 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 44 | ALA | 0 | -0.083 | 0.100 | 33.662 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 45 | MET | 0 | -0.057 | -0.153 | 30.612 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 45 | MET | 0 | -0.087 | 0.106 | 30.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 46 | GLY | 0 | 0.050 | -0.091 | 27.378 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 47 | THR | 0 | -0.016 | -0.005 | 24.522 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 47 | THR | 0 | 0.004 | 0.085 | 22.541 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 48 | VAL | 0 | 0.085 | -0.076 | 21.653 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 48 | VAL | 0 | -0.071 | 0.102 | 20.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 49 | LEU | 0 | 0.054 | -0.113 | 18.215 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 49 | LEU | 0 | -0.059 | 0.106 | 17.471 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 50 | GLU | 0 | 0.109 | -0.093 | 14.939 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 50 | GLU | -1 | -0.891 | -0.817 | 13.481 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 51 | GLY | 0 | 0.004 | -0.101 | 11.438 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 52 | ASP | 0 | 0.133 | 0.005 | 8.749 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 52 | ASP | -1 | -0.799 | -0.784 | 7.330 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 53 | LEU | 0 | 0.069 | -0.096 | 9.376 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 53 | LEU | 0 | -0.084 | 0.093 | 10.163 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 54 | ASP | 0 | 0.084 | -0.129 | 10.128 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 54 | ASP | -1 | -0.977 | -0.828 | 9.045 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 55 | GLU | 0 | 0.047 | -0.129 | 11.449 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 55 | GLU | -1 | -0.879 | -0.794 | 10.958 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 56 | ILE | 0 | 0.098 | -0.091 | 13.367 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 56 | ILE | 0 | -0.082 | 0.099 | 13.948 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 57 | LEU | 0 | 0.073 | -0.119 | 14.856 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 57 | LEU | 0 | -0.110 | 0.110 | 13.641 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 58 | LYS | 0 | 0.010 | -0.148 | 15.803 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 58 | LYS | 1 | 0.805 | 1.043 | 12.596 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 59 | ALA | 0 | 0.100 | -0.071 | 17.353 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 59 | ALA | 0 | -0.024 | 0.120 | 17.857 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 60 | PHE | 0 | 0.034 | -0.106 | 19.088 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 60 | PHE | 0 | -0.099 | 0.089 | 19.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 61 | LYS | 0 | 0.110 | -0.098 | 20.471 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 61 | LYS | 1 | 0.861 | 1.078 | 21.019 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 62 | GLU | 0 | 0.089 | -0.112 | 21.716 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 62 | GLU | -1 | -0.829 | -0.713 | 22.081 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 63 | ALA | 0 | 0.088 | -0.071 | 23.342 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 63 | ALA | 0 | -0.031 | 0.119 | 23.848 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 64 | HIS | 0 | 0.094 | -0.086 | 25.082 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 64 | HIS | 0 | -0.038 | 0.143 | 25.585 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 65 | SER | 0 | -0.029 | -0.126 | 26.293 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 65 | SER | 0 | -0.079 | 0.053 | 25.690 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 66 | THR | 0 | 0.033 | -0.081 | 27.571 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 66 | THR | 0 | -0.071 | 0.025 | 26.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 67 | VAL | 0 | 0.049 | -0.095 | 29.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 67 | VAL | 0 | -0.069 | 0.096 | 29.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 68 | LEU | 0 | 0.127 | -0.108 | 30.990 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 68 | LEU | 0 | -0.134 | 0.099 | 30.970 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 69 | ASN | 0 | 0.083 | -0.071 | 32.194 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 69 | ASN | 0 | -0.191 | 0.026 | 32.126 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 70 | ASP | 0 | 0.031 | -0.084 | 33.816 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 70 | ASP | -1 | -0.923 | -0.829 | 35.254 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 71 | VAL | 0 | 0.028 | -0.090 | 36.076 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 71 | VAL | 0 | -0.094 | 0.061 | 35.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 72 | ASP | 0 | 0.195 | -0.086 | 36.645 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 72 | ASP | -1 | -1.028 | -0.841 | 39.852 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 73 | ARG | 0 | 0.115 | -0.101 | 35.614 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 73 | ARG | 1 | 0.813 | 1.059 | 35.845 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 74 | VAL | 0 | 0.060 | -0.142 | 32.226 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 74 | VAL | 0 | -0.058 | 0.148 | 30.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 75 | VAL | 0 | 0.035 | -0.111 | 31.465 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 75 | VAL | 0 | -0.093 | 0.106 | 31.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 76 | SER | 0 | -0.008 | -0.102 | 27.481 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 76 | SER | 0 | -0.023 | 0.041 | 26.586 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 77 | SER | 0 | 0.009 | -0.095 | 26.224 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 77 | SER | 0 | -0.027 | 0.078 | 26.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 78 | LEU | 0 | 0.140 | -0.096 | 21.617 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 78 | LEU | 0 | -0.083 | 0.115 | 18.347 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 79 | LYS | 0 | 0.051 | -0.107 | 21.515 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 79 | LYS | 1 | 0.881 | 1.082 | 21.599 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 80 | ILE | 0 | 0.054 | -0.127 | 17.087 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 80 | ILE | 0 | -0.044 | 0.141 | 14.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 81 | ASP | 0 | 0.098 | -0.091 | 17.007 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 81 | ASP | -1 | -1.005 | -0.844 | 17.951 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 82 | GLU | 0 | 0.127 | -0.111 | 13.603 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 82 | GLU | -1 | -0.908 | -0.772 | 10.281 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 83 | ARG | 0 | 0.015 | -0.105 | 13.597 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 83 | ARG | 1 | 0.713 | 0.953 | 14.628 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 84 | LYS | 0 | 0.124 | -0.076 | 11.663 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 84 | LYS | 1 | 0.896 | 1.066 | 11.934 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 85 | ASP | 0 | 0.041 | -0.086 | 12.660 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 85 | ASP | -1 | -0.822 | -0.765 | 16.744 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 86 | LYS | 0 | 0.014 | -0.096 | 14.365 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 86 | LYS | 1 | 0.864 | 1.032 | 16.282 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 87 | GLU | 0 | 0.203 | -0.093 | 12.082 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 87 | GLU | -1 | -0.997 | -0.817 | 11.864 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 88 | ASN | 0 | -0.032 | -0.100 | 11.757 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 88 | ASN | 0 | -0.055 | 0.105 | 10.372 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 89 | THR | 0 | 0.092 | -0.058 | 13.111 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 89 | THR | 0 | -0.018 | 0.062 | 13.226 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 90 | ILE | 0 | 0.126 | -0.101 | 15.340 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 90 | ILE | 0 | -0.014 | 0.144 | 17.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 91 | GLU | 0 | 0.109 | -0.110 | 18.381 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 91 | GLU | -1 | -0.959 | -0.811 | 18.401 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 92 | ARG | 0 | 0.118 | -0.090 | 18.215 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 92 | ARG | 1 | 0.776 | 1.011 | 16.338 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 93 | LYS | 0 | -0.017 | -0.117 | 19.352 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 93 | LYS | 1 | 0.800 | 1.017 | 18.476 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 94 | LEU | 0 | 0.080 | -0.094 | 20.998 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 94 | LEU | 0 | -0.035 | 0.120 | 22.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 95 | LYS | 0 | 0.160 | -0.065 | 22.970 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 95 | LYS | 1 | 0.774 | 1.015 | 21.929 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 96 | ALA | 0 | 0.077 | -0.075 | 23.305 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 96 | ALA | 0 | -0.155 | 0.057 | 22.601 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 97 | ILE | 0 | -0.019 | -0.152 | 24.572 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 97 | ILE | 0 | -0.096 | 0.109 | 25.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 98 | GLY | 0 | -0.029 | -0.104 | 27.235 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 99 | GLU | 0 | -0.089 | -0.041 | 27.391 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 99 | GLU | -1 | -0.922 | -0.944 | 27.316 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |