FMODB ID: 942R2
Calculation Name: 4X80-H-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4X80
Chain ID: H
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 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 | 221 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2274868.016382 |
---|---|
FMO2-HF: Nuclear repulsion | 2189528.180484 |
FMO2-HF: Total energy | -85339.835898 |
FMO2-MP2: Total energy | -85585.646626 |
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(H:1:GLU)
Summations of interaction energy for
fragment #1(H:1: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. |
-31.87 | -29.659 | -0.007 | -0.902 | -1.303 | 0.005 |
Interaction energy analysis for fragmet #1(H:1: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 | H | 3 | LYS | 1 | 0.938 | 0.968 | 3.543 | -53.082 | -50.988 | -0.005 | -0.828 | -1.261 | 0.005 |
4 | H | 4 | LEU | 0 | -0.002 | -0.009 | 5.493 | -2.006 | -2.006 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | H | 5 | GLU | -1 | -0.916 | -0.951 | 8.285 | 31.886 | 31.886 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | GLU | -1 | -0.762 | -0.869 | 10.773 | 19.343 | 19.343 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | SER | 0 | -0.022 | -0.019 | 14.527 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | GLY | 0 | 0.006 | -0.007 | 17.352 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | GLY | 0 | -0.005 | 0.017 | 20.624 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | GLY | 0 | 0.029 | 0.002 | 22.554 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | LEU | 0 | -0.032 | -0.007 | 25.817 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | VAL | 0 | -0.021 | -0.003 | 29.529 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | GLN | 0 | 0.028 | 0.024 | 31.824 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | PRO | 0 | 0.010 | -0.019 | 34.666 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | GLY | 0 | -0.031 | -0.003 | 35.809 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | GLY | 0 | -0.030 | -0.003 | 34.174 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | SER | 0 | -0.017 | -0.027 | 30.949 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | MET | 0 | -0.005 | 0.004 | 25.111 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | LYS | 1 | 0.923 | 0.975 | 22.592 | -13.087 | -13.087 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | LEU | 0 | 0.011 | 0.019 | 19.895 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | SER | 0 | -0.031 | -0.039 | 17.564 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 22 | CYS | 0 | -0.060 | -0.036 | 13.361 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | ALA | 0 | 0.011 | 0.024 | 11.329 | -0.912 | -0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | H | 24 | ALA | 0 | 0.028 | 0.010 | 9.579 | 1.537 | 1.537 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | H | 25 | SER | 0 | 0.005 | -0.009 | 5.004 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | H | 26 | GLY | 0 | 0.035 | 0.015 | 3.963 | 0.843 | 0.870 | -0.001 | -0.061 | 0.034 | 0.000 |
27 | H | 27 | PHE | 0 | -0.066 | -0.033 | 4.675 | -0.838 | -0.748 | -0.001 | -0.013 | -0.076 | 0.000 |
28 | H | 28 | THR | 0 | 0.035 | 0.020 | 7.962 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | SER | 0 | 0.060 | 0.011 | 11.605 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | SER | 0 | -0.006 | -0.002 | 13.308 | -1.001 | -1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | ASP | -1 | -0.900 | -0.929 | 15.079 | 14.875 | 14.875 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | ALA | 0 | -0.004 | 0.002 | 13.778 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | TRP | 0 | -0.059 | -0.016 | 15.916 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | MET | 0 | -0.003 | 0.006 | 13.198 | 0.997 | 0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | ASH | 0 | -0.016 | -0.048 | 17.161 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | H | 36 | TRP | 0 | -0.004 | 0.020 | 17.370 | 0.825 | 0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 37 | VAL | 0 | -0.003 | -0.015 | 19.173 | -0.785 | -0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 38 | ARG | 1 | 0.818 | 0.925 | 20.250 | -10.163 | -10.163 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 39 | GLN | 0 | 0.037 | 0.028 | 21.301 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 40 | SER | 0 | 0.027 | 0.015 | 23.862 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 41 | PRO | 0 | -0.009 | -0.009 | 27.057 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 42 | GLU | -1 | -0.913 | -0.952 | 29.426 | 9.506 | 9.506 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 43 | LYS | 1 | 0.905 | 0.950 | 29.804 | -9.522 | -9.522 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 44 | GLY | 0 | 0.020 | 0.033 | 27.022 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 45 | LEU | 0 | -0.032 | -0.028 | 21.031 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 46 | GLU | -1 | -0.847 | -0.927 | 24.491 | 9.817 | 9.817 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 47 | TRP | 0 | 0.020 | 0.011 | 22.143 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 48 | VAL | 0 | -0.025 | 0.002 | 23.588 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 49 | ALA | 0 | 0.020 | -0.009 | 23.503 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 50 | GLU | -1 | -0.792 | -0.836 | 21.201 | 13.158 | 13.158 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 51 | ILE | 0 | -0.049 | -0.020 | 20.207 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 52 | ARG | 1 | 0.867 | 0.932 | 20.531 | -10.853 | -10.853 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 53 | ASN | 0 | 0.030 | 0.001 | 21.444 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 54 | DLY | 0 | 0.055 | 0.040 | 22.319 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 55 | ALA | 0 | -0.018 | -0.018 | 24.417 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 56 | ASN | 0 | 0.006 | 0.000 | 25.584 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 57 | ASN | 0 | 0.020 | 0.038 | 25.560 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 58 | HIS | 0 | 0.042 | 0.021 | 28.504 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 59 | ALA | 0 | -0.039 | -0.030 | 25.397 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 60 | ARG | 1 | 0.920 | 0.954 | 25.331 | -10.388 | -10.388 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 61 | HIS | 0 | 0.007 | 0.019 | 26.251 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 62 | TYR | 0 | 0.007 | -0.005 | 26.699 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 63 | ASN | 0 | 0.007 | 0.006 | 28.136 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 64 | GLU | -1 | -0.870 | -0.953 | 29.767 | 8.315 | 8.315 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 65 | SER | 0 | -0.009 | -0.003 | 31.642 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 66 | VAL | 0 | 0.008 | 0.008 | 28.362 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 67 | LYS | 1 | 0.947 | 0.979 | 31.670 | -8.683 | -8.683 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 68 | GLY | 0 | -0.031 | -0.010 | 33.528 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 69 | ARG | 1 | 0.726 | 0.862 | 32.165 | -9.334 | -9.334 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 70 | PHE | 0 | 0.026 | 0.003 | 26.741 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 71 | THR | 0 | -0.058 | -0.027 | 27.311 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 72 | ILE | 0 | -0.010 | 0.007 | 20.939 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 73 | SER | 0 | -0.056 | -0.047 | 22.628 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 74 | ARG | 1 | 0.807 | 0.877 | 17.385 | -14.265 | -14.265 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 75 | ASP | -1 | -0.853 | -0.921 | 19.262 | 13.518 | 13.518 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 76 | ASP | -1 | -0.780 | -0.901 | 17.103 | 15.840 | 15.840 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 77 | SER | 0 | -0.092 | -0.039 | 16.637 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 78 | LYS | 1 | 0.923 | 0.963 | 16.607 | -14.372 | -14.372 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 79 | SER | 0 | -0.013 | 0.006 | 11.747 | 1.132 | 1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 80 | SER | 0 | -0.023 | -0.013 | 13.039 | 1.069 | 1.069 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 81 | VAL | 0 | -0.006 | 0.003 | 15.446 | -1.073 | -1.073 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 82 | TYR | 0 | -0.041 | -0.033 | 17.732 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 83 | LEU | 0 | 0.004 | 0.002 | 20.490 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 84 | GLN | 0 | -0.025 | -0.014 | 23.094 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 85 | MET | 0 | -0.004 | 0.017 | 24.543 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 86 | ASN | 0 | 0.091 | 0.030 | 28.422 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 87 | SER | 0 | -0.023 | -0.018 | 32.169 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 88 | LEU | 0 | -0.009 | 0.011 | 28.739 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 89 | ARG | 1 | 0.986 | 0.985 | 32.709 | -8.801 | -8.801 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 90 | ALA | 0 | 0.070 | 0.036 | 32.534 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 91 | GLU | -1 | -0.907 | -0.952 | 32.138 | 8.850 | 8.850 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 92 | ASP | -1 | -0.790 | -0.879 | 28.989 | 9.973 | 9.973 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 93 | SER | 0 | -0.014 | -0.008 | 27.612 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 94 | GLY | 0 | 0.027 | 0.012 | 25.447 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 95 | ILE | 0 | -0.042 | -0.007 | 18.981 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 96 | TYR | 0 | -0.049 | -0.056 | 20.276 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 97 | TYR | 0 | 0.006 | -0.020 | 15.325 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | H | 99 | THR | 0 | -0.007 | -0.036 | 13.657 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 100 | ARG | 1 | 0.840 | 0.905 | 9.436 | -22.946 | -22.946 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 101 | THR | 0 | -0.005 | -0.024 | 14.342 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 102 | TYR | 0 | -0.010 | -0.035 | 16.412 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 103 | TYR | 0 | -0.010 | 0.019 | 10.151 | 0.845 | 0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 104 | TYR | 0 | 0.011 | -0.008 | 12.985 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 105 | GLY | 0 | 0.015 | 0.017 | 16.974 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 106 | SER | 0 | 0.003 | 0.002 | 19.786 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | H | 107 | SER | 0 | -0.024 | 0.000 | 20.765 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | H | 108 | TYR | 0 | 0.004 | -0.012 | 19.844 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 109 | GLY | 0 | -0.001 | 0.005 | 20.133 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 110 | TYR | 0 | -0.007 | 0.006 | 16.569 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 111 | CYS | 0 | -0.045 | -0.014 | 15.560 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 112 | ASP | -1 | -0.780 | -0.873 | 12.030 | 20.540 | 20.540 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 113 | VAL | 0 | -0.030 | -0.004 | 8.232 | 1.571 | 1.571 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 114 | TRP | 0 | -0.004 | -0.023 | 10.430 | -1.956 | -1.956 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 115 | GLY | 0 | 0.041 | 0.032 | 10.300 | 2.103 | 2.103 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | H | 116 | THR | 0 | -0.063 | -0.027 | 10.677 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 117 | GLY | 0 | 0.002 | -0.002 | 12.886 | -1.237 | -1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 118 | THR | 0 | -0.050 | -0.025 | 16.115 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 119 | THR | 0 | 0.008 | -0.008 | 18.661 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 120 | VAL | 0 | -0.005 | 0.007 | 22.266 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 121 | THR | 0 | -0.013 | -0.011 | 25.283 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 122 | VAL | 0 | -0.003 | 0.003 | 28.779 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 123 | SER | 0 | 0.006 | -0.019 | 31.880 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 124 | SER | 0 | 0.012 | 0.001 | 35.011 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 125 | DAL | 0 | 0.001 | 0.009 | 37.259 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 126 | LYS | 1 | 0.963 | 0.983 | 36.356 | -7.320 | -7.320 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 127 | THR | 0 | -0.003 | -0.012 | 32.782 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 128 | THR | 0 | -0.041 | -0.019 | 35.145 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 129 | PRO | 0 | 0.011 | 0.009 | 34.600 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 130 | PRO | 0 | 0.009 | 0.013 | 32.951 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 131 | SER | 0 | -0.038 | -0.008 | 36.148 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 132 | VAL | 0 | 0.009 | -0.004 | 34.700 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 133 | TYR | 0 | -0.016 | -0.022 | 37.689 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 134 | PRO | 0 | -0.012 | 0.000 | 39.317 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 135 | LEU | 0 | -0.022 | -0.014 | 38.925 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 136 | ALA | 0 | 0.008 | 0.004 | 41.320 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 137 | PRO | 0 | 0.006 | -0.002 | 43.027 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 138 | GLY | 0 | 0.022 | 0.022 | 45.995 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 139 | SER | 0 | -0.002 | -0.018 | 49.797 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 140 | ALA | 0 | 0.013 | 0.006 | 52.440 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 141 | ALA | 0 | -0.031 | -0.003 | 49.373 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 142 | GLN | 0 | 0.015 | -0.003 | 51.467 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 143 | THR | 0 | -0.055 | -0.010 | 46.193 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 144 | ASN | 0 | 0.024 | 0.023 | 45.340 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 145 | SER | 0 | 0.055 | 0.027 | 43.926 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 146 | MET | 0 | -0.038 | 0.001 | 38.070 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 147 | VAL | 0 | 0.015 | 0.004 | 40.522 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 148 | THR | 0 | -0.009 | -0.016 | 37.730 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 149 | LEU | 0 | -0.024 | -0.005 | 37.679 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 150 | GLY | 0 | 0.039 | -0.005 | 36.504 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 151 | CYS | 0 | -0.068 | 0.006 | 31.928 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 152 | LEU | 0 | -0.012 | -0.003 | 36.240 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 153 | VAL | 0 | 0.015 | 0.009 | 32.674 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 154 | LYS | 1 | 0.953 | 0.960 | 35.849 | -7.557 | -7.557 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 155 | GLY | 0 | 0.018 | 0.016 | 38.367 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 156 | TYR | 0 | 0.017 | 0.002 | 30.910 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 157 | PHE | 0 | 0.042 | 0.033 | 33.440 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 158 | PRO | 0 | 0.000 | 0.018 | 29.400 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 159 | GLU | -1 | -0.782 | -0.879 | 27.235 | 10.782 | 10.782 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 160 | PRO | 0 | -0.025 | -0.014 | 23.715 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 161 | VAL | 0 | 0.003 | -0.008 | 26.825 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 162 | THR | 0 | -0.043 | -0.024 | 22.547 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 163 | VAL | 0 | 0.012 | -0.009 | 25.703 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 164 | THR | 0 | -0.040 | -0.032 | 23.984 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 165 | TRP | 0 | 0.048 | 0.015 | 27.230 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 166 | ASN | 0 | -0.042 | -0.040 | 28.710 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 167 | SER | 0 | 0.017 | -0.002 | 27.054 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 168 | GLY | 0 | 0.006 | 0.012 | 24.299 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 169 | SER | 0 | -0.066 | -0.028 | 24.953 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 170 | LEU | 0 | -0.018 | -0.008 | 26.874 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 171 | SER | 0 | 0.040 | 0.013 | 24.384 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 172 | SER | 0 | -0.011 | -0.005 | 26.500 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 173 | GLY | 0 | 0.021 | 0.009 | 28.920 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 174 | VAL | 0 | -0.034 | -0.014 | 27.761 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 175 | HIS | 0 | 0.010 | 0.007 | 29.889 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 176 | THR | 0 | -0.024 | -0.018 | 27.799 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 177 | PHE | 0 | -0.029 | -0.012 | 29.570 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 178 | PRO | 0 | 0.020 | -0.001 | 29.788 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 179 | ALA | 0 | 0.009 | 0.024 | 31.002 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 180 | VAL | 0 | -0.009 | -0.003 | 33.011 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 181 | LEU | 0 | -0.015 | -0.007 | 35.597 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 182 | GLN | 0 | -0.042 | -0.031 | 37.413 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 183 | SER | 0 | -0.032 | -0.022 | 41.041 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 184 | ASP | -1 | -0.907 | -0.956 | 38.760 | 7.795 | 7.795 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 185 | LEU | 0 | -0.026 | -0.005 | 37.658 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 186 | TYR | 0 | 0.029 | 0.015 | 32.383 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 187 | THR | 0 | -0.038 | -0.025 | 36.015 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 188 | LEU | 0 | 0.021 | 0.027 | 29.974 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 189 | SER | 0 | 0.003 | 0.003 | 34.643 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 190 | SER | 0 | 0.020 | 0.016 | 31.235 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 191 | SER | 0 | 0.018 | 0.008 | 33.500 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 192 | VAL | 0 | 0.040 | 0.024 | 32.323 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 193 | THR | 0 | 0.003 | 0.014 | 34.271 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 194 | VAL | 0 | -0.013 | -0.005 | 34.862 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 195 | PRO | 0 | 0.044 | 0.005 | 36.820 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 196 | SER | 0 | 0.015 | -0.024 | 40.025 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 197 | SER | 0 | -0.020 | 0.003 | 41.993 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 198 | THR | 0 | -0.037 | -0.012 | 36.794 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 199 | TRP | 0 | -0.028 | 0.005 | 39.893 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 200 | PRO | 0 | -0.046 | -0.049 | 41.609 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 201 | SER | 0 | -0.050 | -0.104 | 41.595 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 202 | GLN | 0 | 0.316 | 0.147 | 37.226 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 203 | THR | 0 | -0.214 | -0.036 | 37.696 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 204 | VAL | 0 | 0.075 | 0.062 | 34.738 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 205 | THR | 0 | -0.030 | -0.035 | 33.454 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 207 | ASN | 0 | 0.012 | 0.004 | 28.210 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 208 | VAL | 0 | 0.022 | 0.014 | 29.270 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 209 | ALA | 0 | -0.012 | -0.002 | 26.416 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 210 | HIS | 0 | 0.007 | 0.001 | 27.936 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 211 | PRO | 0 | 0.019 | -0.004 | 24.329 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | H | 212 | ALA | 0 | 0.009 | 0.010 | 26.785 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | H | 213 | SER | 0 | -0.008 | -0.025 | 29.093 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | H | 214 | SER | 0 | -0.040 | -0.009 | 29.283 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | H | 215 | THR | 0 | -0.005 | 0.007 | 30.326 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | H | 216 | LYS | 1 | 0.961 | 0.958 | 25.171 | -11.673 | -11.673 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | H | 217 | VAL | 0 | -0.019 | 0.004 | 30.994 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | H | 218 | ASP | -1 | -0.815 | -0.882 | 31.609 | 10.443 | 10.443 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | H | 219 | LYS | 1 | 0.907 | 0.950 | 34.318 | -8.165 | -8.165 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | H | 220 | LYS | 1 | 0.964 | 0.990 | 36.861 | -7.646 | -7.646 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | H | 221 | ILE | 0 | -0.012 | -0.008 | 37.513 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | H | 222 | VAL | 0 | -0.043 | -0.024 | 40.431 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | H | 223 | PRO | 0 | 0.032 | 0.025 | 44.065 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |