![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MV2LZ
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 | 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 | 221 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2276155.458442 |
---|---|
FMO2-HF: Nuclear repulsion | 2190814.857953 |
FMO2-HF: Total energy | -85340.600488 |
FMO2-MP2: Total energy | -85586.460188 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028160/ligand_interaction/ligand_F028160.png)
Ligand Interaction
![ligand interaction](./Kdata/F028160/ligand_interaction/ligand_interaction_F028160.png)
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. |
-21.602 | -19.281 | -0.007 | -0.918 | -1.397 | 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 | 0.847 | 0.912 | 3.450 | -48.675 | -46.537 | -0.004 | -0.845 | -1.290 | 0.005 |
4 | H | 4 | LEU | 0 | -0.003 | -0.005 | 5.392 | -2.348 | -2.313 | -0.001 | -0.002 | -0.032 | 0.000 |
5 | H | 5 | GLU | -1 | -0.812 | -0.888 | 8.046 | 36.440 | 36.440 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | GLU | -1 | -0.759 | -0.870 | 10.681 | 19.949 | 19.949 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | SER | 0 | -0.024 | -0.021 | 14.441 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | GLY | 0 | 0.008 | -0.006 | 17.264 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | GLY | 0 | 0.003 | 0.018 | 20.555 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | GLY | 0 | 0.032 | 0.004 | 22.490 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | LEU | 0 | -0.034 | -0.008 | 25.765 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | VAL | 0 | -0.016 | 0.000 | 29.480 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | GLN | 0 | 0.020 | 0.022 | 31.757 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | PRO | 0 | 0.020 | -0.018 | 34.591 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | GLY | 0 | -0.042 | -0.013 | 35.718 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | GLY | 0 | -0.029 | 0.001 | 34.083 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | SER | 0 | -0.017 | -0.046 | 30.683 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | MET | 0 | -0.022 | -0.001 | 24.998 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | LYS | 1 | 0.896 | 0.971 | 21.660 | -13.690 | -13.690 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | LEU | 0 | 0.010 | 0.021 | 19.780 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | SER | 0 | -0.032 | -0.044 | 17.519 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 22 | CYS | 0 | -0.056 | -0.027 | 13.327 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | ALA | 0 | 0.005 | 0.020 | 11.218 | -0.959 | -0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | H | 24 | ALA | 0 | 0.037 | 0.016 | 9.417 | 1.665 | 1.665 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | H | 25 | SER | 0 | -0.009 | -0.015 | 5.189 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | H | 26 | GLY | 0 | 0.051 | 0.021 | 3.979 | 0.910 | 0.952 | -0.001 | -0.059 | 0.018 | 0.000 |
27 | H | 27 | PHE | 0 | -0.043 | -0.028 | 4.691 | -0.909 | -0.803 | -0.001 | -0.012 | -0.093 | 0.000 |
28 | H | 28 | THR | 0 | 0.004 | 0.008 | 7.982 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | SER | 0 | 0.018 | -0.010 | 11.623 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | SER | 0 | -0.027 | -0.018 | 13.325 | -1.119 | -1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | ASP | -1 | -0.877 | -0.913 | 15.188 | 15.435 | 15.435 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | ALA | 0 | 0.001 | 0.008 | 13.790 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | TRP | 0 | -0.069 | -0.029 | 15.938 | -0.763 | -0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | MET | 0 | -0.009 | 0.004 | 12.888 | 0.970 | 0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | ASH | 0 | -0.001 | -0.056 | 17.164 | -1.011 | -1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | H | 36 | TRP | 0 | -0.008 | 0.013 | 17.298 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 37 | VAL | 0 | -0.009 | -0.016 | 19.217 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 38 | ARG | 1 | 0.804 | 0.909 | 20.206 | -10.276 | -10.276 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 39 | GLN | 0 | 0.028 | 0.021 | 21.294 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 40 | SER | 0 | -0.003 | -0.020 | 23.858 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 41 | PRO | 0 | -0.007 | -0.006 | 27.062 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 42 | GLU | -1 | -0.875 | -0.913 | 29.453 | 9.798 | 9.798 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 43 | LYS | 1 | 0.848 | 0.905 | 29.589 | -9.757 | -9.757 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 44 | GLY | 0 | 0.021 | 0.032 | 27.037 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 45 | LEU | 0 | -0.031 | -0.028 | 20.903 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 46 | GLU | -1 | -0.765 | -0.861 | 24.493 | 9.840 | 9.840 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 47 | TRP | 0 | 0.016 | 0.011 | 22.175 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 48 | VAL | 0 | -0.015 | 0.004 | 23.622 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 49 | ALA | 0 | 0.019 | -0.006 | 23.438 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 50 | GLU | -1 | -0.781 | -0.816 | 21.273 | 13.377 | 13.377 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 51 | ILE | 0 | -0.049 | -0.024 | 20.219 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 52 | ARG | 1 | 0.867 | 0.922 | 20.531 | -10.960 | -10.960 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 53 | ASN | 0 | 0.040 | 0.007 | 21.448 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 54 | DLY | 0 | 0.058 | 0.045 | 22.339 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 55 | ALA | 0 | -0.024 | -0.025 | 24.446 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 56 | ASN | 0 | 0.014 | 0.005 | 25.539 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 57 | ASN | 0 | -0.011 | 0.016 | 25.349 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 58 | HIS | 0 | 0.056 | 0.035 | 28.525 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 59 | ALA | 0 | -0.021 | -0.019 | 25.449 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 60 | ARG | 1 | 0.879 | 0.930 | 25.331 | -10.559 | -10.559 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 61 | HIS | 0 | -0.008 | 0.009 | 26.252 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 62 | TYR | 0 | 0.013 | -0.012 | 26.699 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 63 | ASN | 0 | 0.005 | 0.008 | 28.131 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 64 | GLU | -1 | -0.778 | -0.887 | 29.786 | 8.522 | 8.522 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 65 | SER | 0 | 0.001 | 0.003 | 31.566 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 66 | VAL | 0 | 0.005 | -0.006 | 28.165 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 67 | LYS | 1 | 0.847 | 0.912 | 31.577 | -8.624 | -8.624 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 68 | GLY | 0 | -0.026 | -0.010 | 33.410 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 69 | ARG | 1 | 0.724 | 0.850 | 31.958 | -9.468 | -9.468 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 70 | PHE | 0 | 0.021 | -0.006 | 26.589 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 71 | THR | 0 | -0.059 | -0.024 | 27.129 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 72 | ILE | 0 | 0.001 | 0.023 | 20.723 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 73 | SER | 0 | -0.038 | -0.041 | 22.465 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 74 | ARG | 1 | 0.832 | 0.886 | 17.577 | -14.353 | -14.353 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 75 | ASP | -1 | -0.833 | -0.895 | 19.238 | 13.757 | 13.757 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 76 | ASP | -1 | -0.726 | -0.862 | 16.903 | 16.691 | 16.691 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 77 | SER | 0 | -0.111 | -0.055 | 16.663 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 78 | LYS | 1 | 0.896 | 0.950 | 16.652 | -14.117 | -14.117 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 79 | SER | 0 | -0.006 | 0.021 | 11.624 | 1.032 | 1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 80 | SER | 0 | -0.007 | 0.006 | 13.086 | 1.027 | 1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 81 | VAL | 0 | -0.003 | -0.003 | 15.321 | -1.132 | -1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 82 | TYR | 0 | -0.051 | -0.057 | 17.582 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 83 | LEU | 0 | 0.009 | 0.004 | 20.343 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 84 | GLN | 0 | -0.006 | -0.005 | 22.966 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 85 | MET | 0 | -0.008 | 0.013 | 24.635 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 86 | ASN | 0 | 0.067 | 0.041 | 28.311 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 87 | SER | 0 | 0.003 | -0.007 | 32.057 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 88 | LEU | 0 | -0.005 | 0.018 | 28.689 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 89 | ARG | 1 | 0.925 | 0.946 | 32.637 | -9.026 | -9.026 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 90 | ALA | 0 | 0.058 | 0.027 | 32.478 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 91 | GLU | -1 | -0.851 | -0.915 | 32.103 | 9.093 | 9.093 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 92 | ASP | -1 | -0.781 | -0.849 | 28.898 | 10.066 | 10.066 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 93 | SER | 0 | -0.007 | -0.004 | 27.561 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 94 | GLY | 0 | 0.029 | 0.015 | 25.426 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 95 | ILE | 0 | -0.051 | -0.012 | 18.992 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 96 | TYR | 0 | -0.044 | -0.057 | 20.214 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 97 | TYR | 0 | 0.001 | -0.019 | 15.313 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | H | 99 | THR | 0 | -0.001 | -0.033 | 13.669 | 0.954 | 0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 100 | ARG | 1 | 0.825 | 0.890 | 8.982 | -23.723 | -23.723 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 101 | THR | 0 | -0.020 | -0.014 | 14.361 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 102 | TYR | 0 | 0.004 | -0.019 | 16.431 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 103 | TYR | 0 | -0.023 | 0.011 | 9.919 | 1.409 | 1.409 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 104 | TYR | 0 | 0.017 | -0.022 | 12.786 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 105 | GLY | 0 | 0.017 | 0.019 | 16.997 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 106 | SER | 0 | 0.005 | -0.004 | 19.786 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | H | 107 | SER | 0 | -0.035 | -0.010 | 20.766 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | H | 108 | TYR | 0 | 0.022 | -0.003 | 19.858 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 109 | GLY | 0 | -0.005 | 0.000 | 20.148 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 110 | TYR | 0 | -0.017 | 0.002 | 16.433 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 111 | CYS | 0 | -0.019 | -0.003 | 15.609 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 112 | ASP | -1 | -0.784 | -0.862 | 11.741 | 21.135 | 21.135 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 113 | VAL | 0 | -0.028 | -0.002 | 8.180 | 1.559 | 1.559 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 114 | TRP | 0 | -0.014 | -0.030 | 10.454 | -2.081 | -2.081 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 115 | GLY | 0 | 0.045 | 0.033 | 10.317 | 2.193 | 2.193 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | H | 116 | THR | 0 | -0.052 | -0.026 | 10.701 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 117 | GLY | 0 | -0.001 | -0.006 | 12.894 | -1.330 | -1.330 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 118 | THR | 0 | -0.055 | -0.029 | 16.094 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 119 | THR | 0 | 0.003 | -0.007 | 18.623 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 120 | VAL | 0 | -0.009 | 0.005 | 22.239 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 121 | THR | 0 | -0.008 | -0.008 | 25.237 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 122 | VAL | 0 | -0.002 | 0.003 | 28.744 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 123 | SER | 0 | 0.019 | -0.009 | 31.831 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 124 | SER | 0 | 0.022 | 0.010 | 34.971 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 125 | DAL | 0 | 0.023 | 0.012 | 37.167 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 126 | LYS | 1 | 0.898 | 0.956 | 36.324 | -7.612 | -7.612 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 127 | THR | 0 | 0.004 | -0.008 | 32.486 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 128 | THR | 0 | -0.043 | -0.019 | 34.721 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 129 | PRO | 0 | 0.019 | 0.011 | 34.226 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 130 | PRO | 0 | 0.011 | 0.015 | 32.601 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 131 | SER | 0 | -0.032 | -0.004 | 35.786 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 132 | VAL | 0 | -0.001 | -0.011 | 34.369 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 133 | TYR | 0 | -0.012 | -0.020 | 37.383 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 134 | PRO | 0 | -0.007 | 0.001 | 39.037 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 135 | LEU | 0 | -0.029 | -0.015 | 38.785 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 136 | ALA | 0 | 0.007 | 0.006 | 41.092 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 137 | PRO | 0 | 0.007 | -0.002 | 42.869 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 138 | GLY | 0 | 0.022 | 0.021 | 45.786 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 139 | SER | 0 | 0.000 | -0.019 | 49.584 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 140 | ALA | 0 | 0.011 | 0.005 | 52.249 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 141 | ALA | 0 | -0.032 | -0.002 | 49.180 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 142 | GLN | 0 | 0.015 | -0.006 | 51.288 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 143 | THR | 0 | -0.056 | -0.010 | 45.903 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 144 | ASN | 0 | 0.025 | 0.024 | 45.263 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 145 | SER | 0 | 0.059 | 0.028 | 43.768 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 146 | MET | 0 | -0.043 | -0.006 | 37.786 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 147 | VAL | 0 | 0.016 | 0.002 | 40.434 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 148 | THR | 0 | 0.014 | 0.014 | 37.454 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 149 | LEU | 0 | -0.005 | 0.014 | 37.492 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 150 | GLY | 0 | 0.044 | -0.002 | 36.265 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 151 | CYS | 0 | -0.076 | 0.006 | 31.723 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 152 | LEU | 0 | -0.001 | 0.003 | 35.945 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 153 | VAL | 0 | 0.014 | 0.008 | 32.302 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 154 | LYS | 1 | 0.875 | 0.910 | 35.512 | -7.714 | -7.714 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 155 | GLY | 0 | 0.015 | 0.016 | 37.997 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 156 | TYR | 0 | 0.005 | -0.024 | 30.337 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 157 | PHE | 0 | 0.051 | 0.036 | 33.049 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 158 | PRO | 0 | -0.012 | 0.012 | 29.006 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 159 | GLU | -1 | -0.767 | -0.860 | 26.874 | 10.952 | 10.952 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 160 | PRO | 0 | -0.033 | -0.015 | 23.175 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 161 | VAL | 0 | 0.007 | -0.008 | 26.413 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 162 | THR | 0 | -0.045 | -0.024 | 22.215 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 163 | VAL | 0 | 0.015 | -0.009 | 25.378 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 164 | THR | 0 | -0.034 | -0.015 | 23.730 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 165 | TRP | 0 | 0.037 | 0.018 | 27.005 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 166 | ASN | 0 | 0.002 | -0.023 | 28.565 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 167 | SER | 0 | 0.002 | -0.005 | 26.953 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 168 | GLY | 0 | 0.014 | 0.017 | 24.161 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 169 | SER | 0 | -0.061 | -0.032 | 24.842 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 170 | LEU | 0 | -0.033 | -0.013 | 26.796 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 171 | SER | 0 | 0.030 | 0.010 | 24.379 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 172 | SER | 0 | 0.005 | -0.003 | 26.374 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 173 | GLY | 0 | 0.024 | 0.012 | 28.803 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 174 | VAL | 0 | -0.028 | -0.009 | 27.487 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 175 | HIS | 0 | -0.007 | -0.001 | 29.676 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 176 | THR | 0 | 0.002 | 0.000 | 27.646 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 177 | PHE | 0 | -0.028 | -0.005 | 29.258 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 178 | PRO | 0 | 0.020 | -0.001 | 29.462 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 179 | ALA | 0 | 0.008 | 0.022 | 30.610 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 180 | VAL | 0 | -0.015 | -0.008 | 32.618 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 181 | LEU | 0 | -0.015 | -0.008 | 35.281 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 182 | GLN | 0 | 0.015 | 0.005 | 37.269 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 183 | SER | 0 | -0.024 | -0.021 | 40.781 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 184 | ASP | -1 | -0.911 | -0.957 | 38.674 | 7.960 | 7.960 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 185 | LEU | 0 | -0.022 | 0.000 | 37.307 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 186 | TYR | 0 | 0.025 | 0.015 | 31.797 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 187 | THR | 0 | -0.047 | -0.026 | 35.600 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 188 | LEU | 0 | 0.044 | 0.036 | 29.634 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 189 | SER | 0 | 0.010 | 0.009 | 34.284 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 190 | SER | 0 | 0.018 | -0.001 | 30.457 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 191 | SER | 0 | 0.042 | 0.018 | 33.244 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 192 | VAL | 0 | 0.000 | 0.004 | 32.371 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 193 | THR | 0 | -0.032 | -0.025 | 34.081 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 194 | VAL | 0 | -0.016 | -0.012 | 34.736 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 195 | PRO | 0 | 0.050 | 0.016 | 36.746 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 196 | SER | 0 | 0.019 | -0.008 | 39.948 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 197 | SER | 0 | -0.015 | 0.005 | 42.162 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 198 | THR | 0 | -0.040 | -0.031 | 36.686 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 199 | TRP | 0 | -0.038 | 0.000 | 39.733 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 200 | PRO | 0 | -0.028 | -0.036 | 41.509 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 201 | SER | 0 | -0.096 | -0.099 | 41.471 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 202 | GLN | 0 | 0.255 | 0.188 | 37.225 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 203 | THR | 0 | -0.037 | -0.036 | 36.812 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 204 | VAL | 0 | 0.007 | 0.026 | 34.541 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 205 | THR | 0 | -0.025 | -0.033 | 33.220 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 207 | ASN | 0 | 0.003 | -0.016 | 27.993 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 208 | VAL | 0 | 0.016 | 0.009 | 29.006 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 209 | ALA | 0 | -0.024 | -0.006 | 26.015 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 210 | HIS | 0 | 0.025 | 0.021 | 27.595 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 211 | PRO | 0 | 0.028 | -0.001 | 23.828 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | H | 212 | ALA | 0 | 0.004 | 0.009 | 26.415 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | H | 213 | SER | 0 | -0.005 | -0.026 | 28.688 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | H | 214 | SER | 0 | -0.040 | -0.011 | 28.953 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | H | 215 | THR | 0 | -0.003 | 0.005 | 29.984 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | H | 216 | LYS | 1 | 0.967 | 0.964 | 25.477 | -11.542 | -11.542 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | H | 217 | VAL | 0 | -0.034 | -0.006 | 30.713 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | H | 218 | ASP | -1 | -0.820 | -0.893 | 31.278 | 10.539 | 10.539 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | H | 219 | LYS | 1 | 0.901 | 0.951 | 34.092 | -8.284 | -8.284 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | H | 220 | LYS | 1 | 0.928 | 0.964 | 36.651 | -7.722 | -7.722 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | H | 221 | ILE | 0 | -0.014 | -0.008 | 37.114 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | H | 222 | VAL | 0 | -0.037 | -0.020 | 40.238 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | H | 223 | PRO | 0 | 0.027 | 0.023 | 43.884 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |