FMODB ID: QV7JY
Calculation Name: 2JH2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2JH2
Chain ID: A
UniProt ID: Q0TR53
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptHSide |
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 | 133 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1056311.212716 |
---|---|
FMO2-HF: Nuclear repulsion | 1007621.809178 |
FMO2-HF: Total energy | -48689.403538 |
FMO2-MP2: Total energy | -48834.532167 |
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:7:GLU)
Summations of interaction energy for
fragment #1(A:7:GLU)
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. |
182.196 | 185.383 | 0.085 | -1.289 | -1.982 | 0.002 |
Interaction energy analysis for fragmet #1(A:7:GLU)
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 | 9 | THR | 0 | -0.006 | 0.003 | 3.405 | -1.392 | 0.616 | 0.013 | -0.820 | -1.201 | 0.002 |
4 | A | 10 | GLY | 0 | 0.069 | 0.027 | 5.587 | -1.097 | -1.097 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 11 | SER | 0 | -0.041 | -0.013 | 9.347 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | VAL | 0 | 0.012 | 0.012 | 12.635 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | SER | 0 | -0.052 | -0.019 | 16.101 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | LEU | 0 | -0.003 | -0.015 | 19.243 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | GLU | -1 | -0.951 | -0.975 | 22.586 | 10.493 | 10.493 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | ALA | 0 | 0.064 | 0.029 | 26.021 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | LEU | 0 | 0.032 | 0.018 | 29.415 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | GLU | -1 | -0.867 | -0.925 | 30.143 | 10.107 | 10.107 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | GLU | -1 | -0.953 | -0.981 | 33.209 | 7.851 | 7.851 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | VAL | 0 | -0.005 | 0.012 | 36.049 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | GLN | 0 | -0.038 | -0.011 | 38.218 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | VAL | 0 | 0.012 | -0.007 | 41.164 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | GLY | 0 | -0.033 | -0.008 | 42.194 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | GLU | -1 | -0.951 | -0.976 | 40.028 | 7.346 | 7.346 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | ASN | 0 | -0.002 | -0.010 | 36.805 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | LEU | 0 | 0.034 | 0.014 | 31.788 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | GLU | -1 | -0.891 | -0.944 | 31.545 | 8.975 | 8.975 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | VAL | 0 | -0.037 | -0.017 | 26.154 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | GLY | 0 | 0.072 | 0.030 | 26.404 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | VAL | 0 | -0.042 | -0.013 | 20.592 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | GLY | 0 | 0.074 | 0.026 | 20.111 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | ILE | 0 | 0.013 | 0.029 | 13.895 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | ASP | -1 | -0.871 | -0.927 | 15.303 | 16.070 | 16.070 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | GLU | -1 | -0.914 | -0.965 | 9.517 | 26.019 | 26.019 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | LEU | 0 | 0.019 | -0.005 | 8.775 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | VAL | 0 | -0.005 | 0.015 | 5.399 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | ASN | 0 | -0.090 | -0.075 | 2.845 | -4.535 | -3.356 | 0.072 | -0.469 | -0.781 | 0.000 |
32 | A | 38 | ALA | 0 | -0.018 | -0.011 | 6.467 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | GLU | -1 | -0.872 | -0.925 | 9.040 | 18.727 | 18.727 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | ALA | 0 | 0.012 | 0.013 | 12.632 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | PHE | 0 | 0.006 | 0.009 | 14.355 | -0.854 | -0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | ALA | 0 | -0.034 | -0.024 | 16.224 | -1.073 | -1.073 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | TYR | 0 | -0.009 | -0.020 | 15.843 | 1.184 | 1.184 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | ASP | -1 | -0.821 | -0.881 | 16.910 | 13.077 | 13.077 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | PHE | 0 | 0.062 | 0.032 | 17.303 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | THR | 0 | -0.019 | -0.015 | 19.530 | -0.689 | -0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | LEU | 0 | 0.043 | 0.031 | 22.119 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 48 | ASN | 0 | -0.060 | -0.048 | 22.790 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | TYR | 0 | 0.014 | 0.015 | 26.496 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | ASP | -1 | -0.830 | -0.919 | 29.754 | 8.433 | 8.433 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | GLU | -1 | -0.860 | -0.944 | 32.888 | 8.454 | 8.454 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | ASN | 0 | -0.134 | -0.058 | 35.170 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | ALA | 0 | -0.041 | -0.004 | 35.491 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | PHE | 0 | 0.005 | -0.017 | 33.181 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | GLU | -1 | -0.894 | -0.939 | 36.195 | 7.515 | 7.515 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | TYR | 0 | -0.068 | -0.037 | 30.930 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | VAL | 0 | -0.016 | 0.000 | 34.500 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | GLU | -1 | -0.950 | -0.986 | 33.878 | 8.132 | 8.132 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | ALA | 0 | -0.047 | -0.032 | 28.603 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | ILE | 0 | 0.012 | 0.022 | 30.417 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | SER | 0 | -0.026 | -0.026 | 28.068 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | ASP | -1 | -0.822 | -0.922 | 27.542 | 9.856 | 9.856 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | ASP | -1 | -0.953 | -0.979 | 28.999 | 9.927 | 9.927 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | GLY | 0 | -0.010 | 0.017 | 27.868 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | VAL | 0 | -0.052 | -0.031 | 23.393 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | PHE | 0 | -0.036 | -0.023 | 25.297 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | VAL | 0 | 0.058 | 0.026 | 25.104 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | ASN | 0 | -0.065 | -0.025 | 26.231 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | ALA | 0 | 0.056 | 0.035 | 26.547 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | LYS | 1 | 0.935 | 0.959 | 28.259 | -9.720 | -9.720 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | LYS | 1 | 0.890 | 0.940 | 28.840 | -8.007 | -8.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | ILE | 0 | -0.114 | -0.054 | 26.730 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | GLU | -1 | -0.887 | -0.945 | 29.802 | 9.421 | 9.421 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | ASP | -1 | -0.866 | -0.921 | 31.983 | 8.269 | 8.269 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | GLY | 0 | 0.084 | 0.041 | 31.496 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | LYS | 1 | 0.833 | 0.922 | 25.783 | -10.226 | -10.226 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | VAL | 0 | -0.004 | -0.006 | 27.168 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | ARG | 1 | 0.714 | 0.848 | 18.171 | -13.457 | -13.457 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | VAL | 0 | -0.024 | -0.028 | 23.188 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | LEU | 0 | -0.030 | -0.002 | 21.668 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | VAL | 0 | 0.039 | 0.000 | 20.921 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | SER | 0 | 0.004 | 0.005 | 20.347 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | SER | 0 | 0.009 | -0.016 | 21.007 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | LEU | 0 | -0.059 | -0.032 | 22.672 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | THR | 0 | -0.019 | -0.015 | 25.013 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | GLY | 0 | -0.043 | -0.009 | 22.566 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | GLU | -1 | -0.947 | -0.962 | 21.573 | 13.213 | 13.213 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | PRO | 0 | -0.005 | 0.008 | 16.623 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | LEU | 0 | -0.048 | -0.036 | 17.674 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | PRO | 0 | 0.009 | 0.028 | 17.500 | 0.953 | 0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | ALA | 0 | -0.008 | -0.010 | 15.553 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | LYS | 1 | 0.730 | 0.830 | 16.457 | -17.105 | -17.105 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | GLU | -1 | -0.928 | -0.963 | 19.833 | 11.867 | 11.867 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | VAL | 0 | -0.053 | -0.003 | 22.021 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | LEU | 0 | -0.032 | -0.001 | 19.300 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | ALA | 0 | -0.016 | -0.031 | 23.795 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | LYS | 1 | 0.847 | 0.941 | 25.645 | -9.430 | -9.430 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | VAL | 0 | -0.042 | -0.039 | 26.605 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | VAL | 0 | 0.005 | 0.010 | 29.357 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | LEU | 0 | -0.021 | -0.013 | 30.216 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 101 | ARG | 1 | 0.864 | 0.939 | 34.287 | -7.395 | -7.395 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | ALA | 0 | -0.015 | 0.007 | 37.835 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | GLU | -1 | -0.862 | -0.941 | 38.934 | 6.977 | 6.977 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | ALA | 0 | -0.059 | -0.033 | 40.247 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 105 | LYS | 1 | 0.895 | 0.946 | 40.127 | -6.674 | -6.674 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 106 | ALA | 0 | -0.008 | 0.000 | 37.180 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | GLU | -1 | -0.950 | -0.968 | 37.370 | 7.791 | 7.791 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 108 | GLY | 0 | -0.025 | -0.010 | 33.193 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | SER | 0 | -0.008 | 0.004 | 32.298 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | ASN | 0 | -0.035 | -0.044 | 25.632 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | LEU | 0 | 0.007 | 0.007 | 26.808 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | SER | 0 | 0.043 | 0.015 | 22.270 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | VAL | 0 | 0.000 | 0.017 | 18.806 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | THR | 0 | 0.015 | 0.005 | 18.309 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | ASN | 0 | -0.052 | -0.038 | 16.635 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | SER | 0 | 0.056 | 0.034 | 14.591 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | SER | 0 | -0.028 | -0.002 | 12.525 | 1.098 | 1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | VAL | 0 | 0.048 | 0.013 | 10.673 | -1.105 | -1.105 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | GLY | 0 | -0.004 | 0.008 | 11.878 | 1.042 | 1.042 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | ASP | -1 | -0.705 | -0.853 | 9.186 | 23.848 | 23.848 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | GLY | 0 | -0.002 | -0.007 | 12.386 | -1.013 | -1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | GLU | -1 | -1.023 | -1.007 | 10.205 | 23.110 | 23.110 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 123 | GLY | 0 | -0.047 | -0.012 | 13.621 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | LEU | 0 | -0.095 | -0.042 | 8.546 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | VAL | 0 | 0.011 | -0.003 | 11.117 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 126 | HIS | 1 | 0.812 | 0.883 | 6.195 | -27.641 | -27.641 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | GLU | -1 | -0.920 | -0.955 | 8.943 | 18.531 | 18.531 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | ILE | 0 | -0.050 | -0.011 | 8.420 | 2.170 | 2.170 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 129 | ALA | 0 | -0.031 | -0.020 | 10.442 | -1.348 | -1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 130 | GLY | 0 | 0.056 | 0.022 | 12.396 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | THR | 0 | -0.047 | -0.030 | 16.090 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | GLU | -1 | -0.904 | -0.955 | 18.851 | 12.090 | 12.090 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | LYS | 1 | 0.822 | 0.912 | 22.591 | -10.308 | -10.308 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | THR | 0 | -0.004 | 0.004 | 25.828 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | VAL | 0 | -0.050 | -0.019 | 29.518 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | ASN | 0 | -0.006 | -0.002 | 32.576 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | ILE | 0 | 0.009 | 0.013 | 36.220 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | ILE | 0 | 0.032 | -0.004 | 38.795 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | GLU | -1 | -0.978 | -0.992 | 42.146 | 6.383 | 6.383 | 0.000 | 0.000 | 0.000 | 0.000 |