![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 94Q22
Calculation Name: 2VXQ-H-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2VXQ
Chain ID: H
UniProt ID: P01857
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 | OptAll |
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 | 214 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2155075.20771 |
---|---|
FMO2-HF: Nuclear repulsion | 2074816.542308 |
FMO2-HF: Total energy | -80258.665402 |
FMO2-MP2: Total energy | -80494.201896 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027801/ligand_interaction/ligand_F027801.png)
Ligand Interaction
![ligand interaction](./Kdata/F027801/ligand_interaction/ligand_interaction_F027801.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:VAL)
Summations of interaction energy for
fragment #1(H:1:VAL)
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. |
-10.364 | -3.942 | 11.905 | -6.325 | -12.005 | -0.049 |
Interaction energy analysis for fragmet #1(H:1:VAL)
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 | LEU | 0 | 0.009 | 0.012 | 3.474 | -1.020 | 0.916 | -0.007 | -0.809 | -1.120 | 0.002 |
4 | H | 4 | LEU | 0 | 0.030 | 0.020 | 5.627 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | H | 5 | GLU | -1 | -0.746 | -0.868 | 9.472 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 6 | SER | 0 | -0.051 | -0.023 | 12.391 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 7 | GLY | 0 | 0.057 | 0.016 | 15.499 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 8 | PRO | 0 | -0.034 | -0.020 | 19.032 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 9 | GLY | 0 | 0.097 | 0.053 | 22.081 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 10 | LEU | 0 | -0.058 | -0.026 | 22.894 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 11 | VAL | 0 | 0.019 | 0.013 | 24.316 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 12 | LYS | 1 | 0.952 | 0.991 | 27.475 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 13 | PRO | 0 | 0.049 | 0.008 | 30.285 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 14 | ALA | 0 | -0.011 | -0.006 | 32.036 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 15 | GLN | 0 | -0.041 | -0.008 | 29.280 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 16 | THR | 0 | -0.031 | -0.036 | 24.058 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 17 | LEU | 0 | -0.010 | 0.027 | 20.292 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 18 | SER | 0 | -0.031 | -0.034 | 20.851 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 19 | LEU | 0 | -0.031 | -0.001 | 16.097 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 20 | SER | 0 | 0.000 | -0.014 | 14.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 21 | CYS | 0 | -0.073 | -0.025 | 8.602 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 22 | ALA | 0 | 0.040 | 0.031 | 8.953 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 23 | VAL | 0 | 0.008 | 0.001 | 3.118 | -0.512 | -0.198 | 0.051 | -0.068 | -0.297 | 0.000 |
24 | H | 24 | SER | 0 | -0.014 | 0.001 | 3.766 | 0.279 | 0.624 | 0.000 | -0.131 | -0.214 | 0.000 |
25 | H | 25 | GLY | 0 | 0.050 | 0.008 | 2.252 | -3.870 | -2.542 | 6.160 | -4.239 | -3.250 | -0.031 |
26 | H | 26 | GLY | 0 | 0.019 | 0.010 | 2.465 | -2.191 | -1.560 | 2.091 | -0.357 | -2.365 | -0.008 |
27 | H | 27 | SER | 0 | -0.006 | 0.010 | 3.190 | 0.342 | -0.098 | 0.008 | 0.581 | -0.150 | 0.000 |
28 | H | 28 | ILE | 0 | 0.058 | 0.036 | 6.492 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 29 | ARG | 1 | 0.938 | 0.968 | 8.094 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 30 | SER | 0 | -0.049 | -0.043 | 7.487 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 31 | GLY | 0 | -0.037 | -0.002 | 9.825 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 32 | GLY | 0 | -0.006 | -0.018 | 8.508 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 33 | TYR | 0 | 0.010 | -0.002 | 5.229 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 34 | TYR | 0 | -0.045 | -0.019 | 8.582 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 35 | TRP | 0 | 0.009 | -0.001 | 3.615 | -0.442 | -0.120 | 0.007 | -0.065 | -0.264 | 0.000 |
36 | H | 36 | SER | 0 | 0.020 | -0.004 | 9.347 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 37 | TRP | 0 | 0.013 | 0.002 | 11.147 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 38 | ILE | 0 | 0.015 | 0.008 | 13.255 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 39 | ARG | 1 | 0.773 | 0.852 | 15.865 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 40 | GLN | 0 | 0.016 | 0.006 | 18.480 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 41 | HIS | 0 | -0.010 | 0.003 | 21.196 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 42 | PRO | 0 | 0.016 | -0.008 | 24.733 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 43 | GLY | 0 | 0.026 | 0.031 | 26.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 44 | LYS | 1 | 0.865 | 0.933 | 25.422 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 45 | GLY | 0 | 0.071 | 0.039 | 23.313 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 46 | LEU | 0 | 0.005 | 0.001 | 16.452 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 47 | GLU | -1 | -0.848 | -0.901 | 19.986 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 48 | TRP | 0 | 0.041 | 0.014 | 13.342 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 49 | ILE | 0 | -0.035 | -0.013 | 17.309 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 50 | GLY | 0 | 0.026 | -0.009 | 16.907 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 51 | TYR | 0 | -0.016 | -0.001 | 12.832 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 52 | ILE | 0 | -0.030 | -0.004 | 12.527 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 53 | TYR | 0 | 0.047 | 0.022 | 11.677 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 54 | HIS | 0 | 0.013 | 0.004 | 11.313 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 55 | SER | 0 | -0.023 | -0.012 | 13.244 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 56 | GLY | 0 | 0.017 | 0.009 | 16.274 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 57 | ASN | 0 | -0.028 | -0.003 | 17.251 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 58 | THR | 0 | 0.030 | 0.017 | 16.723 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 59 | TYR | 0 | -0.001 | 0.017 | 16.801 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 60 | TYR | 0 | 0.056 | 0.008 | 18.387 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 61 | ASN | 0 | 0.036 | 0.021 | 20.945 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 62 | PRO | 0 | 0.034 | 0.004 | 22.759 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 63 | SER | 0 | -0.004 | 0.002 | 26.316 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 64 | LEU | 0 | -0.007 | -0.004 | 22.331 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 65 | LYS | 1 | 0.893 | 0.937 | 24.562 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 66 | SER | 0 | -0.003 | 0.011 | 25.540 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 67 | ARG | 1 | 0.797 | 0.866 | 26.804 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 68 | ILE | 0 | -0.049 | 0.003 | 19.206 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 69 | ALA | 0 | 0.015 | 0.013 | 21.720 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 70 | MET | 0 | -0.042 | -0.009 | 14.004 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 71 | SER | 0 | -0.011 | -0.006 | 16.239 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 72 | VAL | 0 | 0.034 | 0.001 | 11.688 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 73 | ASP | -1 | -0.815 | -0.880 | 12.770 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 74 | THR | 0 | 0.020 | -0.012 | 11.915 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 75 | SER | 0 | -0.060 | -0.044 | 12.520 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 76 | GLU | -1 | -0.850 | -0.915 | 13.218 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 77 | ASN | 0 | -0.068 | -0.024 | 5.830 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 78 | LYS | 1 | 0.857 | 0.924 | 8.245 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 79 | PHE | 0 | 0.020 | 0.008 | 7.213 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 80 | SER | 0 | -0.058 | -0.035 | 11.700 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 81 | LEU | 0 | 0.008 | 0.020 | 14.828 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 82 | ARG | 1 | 0.923 | 0.946 | 17.644 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 83 | LEU | 0 | 0.026 | 0.023 | 21.474 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 84 | ASN | 0 | 0.000 | -0.013 | 23.426 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 85 | SER | 0 | 0.028 | 0.011 | 27.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 86 | VAL | 0 | -0.038 | 0.011 | 25.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 87 | THR | 0 | 0.005 | -0.013 | 28.780 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 88 | ALA | 0 | 0.053 | 0.011 | 29.299 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 89 | ALA | 0 | 0.031 | 0.015 | 29.449 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 90 | ASP | -1 | -0.732 | -0.814 | 25.246 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 91 | THR | 0 | 0.008 | 0.022 | 24.476 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 92 | ALA | 0 | -0.018 | -0.015 | 21.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 93 | VAL | 0 | 0.018 | 0.024 | 17.400 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 94 | TYR | 0 | -0.017 | -0.039 | 16.644 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 95 | TYR | 0 | 0.044 | 0.011 | 12.497 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | H | 97 | ALA | 0 | 0.026 | 0.006 | 7.450 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 98 | ARG | 1 | 0.798 | 0.878 | 2.470 | -0.627 | 0.698 | 1.646 | -0.664 | -2.307 | -0.007 |
98 | H | 99 | LEU | 0 | 0.000 | -0.002 | 6.606 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 100 | ASP | -1 | -0.777 | -0.863 | 8.673 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 101 | GLY | 0 | -0.006 | 0.001 | 9.770 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 102 | TYR | 0 | -0.085 | -0.039 | 13.029 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 103 | THR | 0 | -0.080 | -0.067 | 11.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 104 | LEU | 0 | -0.018 | -0.018 | 10.051 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 105 | ASP | -1 | -0.750 | -0.836 | 5.644 | -1.267 | -1.267 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 106 | ILE | 0 | -0.030 | -0.003 | 2.427 | -1.228 | -0.567 | 1.949 | -0.573 | -2.038 | -0.005 |
106 | H | 107 | TRP | 0 | -0.022 | -0.034 | 5.680 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | H | 108 | GLY | 0 | 0.000 | 0.008 | 6.833 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 109 | GLN | 0 | -0.075 | -0.058 | 8.554 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 110 | GLY | 0 | -0.012 | 0.003 | 12.041 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 111 | THR | 0 | -0.053 | -0.031 | 14.380 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 112 | LEU | 0 | -0.010 | 0.005 | 17.312 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 113 | VAL | 0 | -0.027 | -0.010 | 20.103 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 114 | THR | 0 | 0.003 | -0.003 | 22.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | H | 115 | VAL | 0 | -0.019 | -0.015 | 26.598 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | H | 116 | SER | 0 | -0.054 | -0.032 | 28.965 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | H | 117 | SER | 0 | -0.020 | -0.046 | 31.529 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 118 | SER | 0 | 0.026 | 0.032 | 33.088 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 119 | THR | 0 | 0.009 | -0.005 | 30.405 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 120 | LYS | 1 | 0.819 | 0.911 | 32.914 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 121 | GLY | 0 | 0.077 | 0.055 | 32.462 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 122 | PRO | 0 | -0.055 | -0.019 | 31.899 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 123 | SER | 0 | 0.006 | 0.007 | 34.803 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 124 | VAL | 0 | -0.003 | -0.001 | 34.692 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 125 | PHE | 0 | -0.007 | -0.013 | 37.889 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 126 | PRO | 0 | 0.034 | 0.021 | 39.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 127 | LEU | 0 | -0.050 | -0.019 | 39.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 128 | ALA | 0 | 0.058 | 0.021 | 42.142 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 129 | PRO | 0 | -0.012 | -0.012 | 43.677 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 130 | SER | 0 | 0.015 | 0.035 | 44.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 131 | SER | 0 | 0.050 | 0.003 | 45.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 132 | LYS | 1 | 0.961 | 0.992 | 47.720 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 133 | SER | 0 | -0.062 | -0.044 | 49.311 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 134 | THR | 0 | 0.009 | 0.010 | 44.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 135 | SER | 0 | 0.050 | 0.014 | 44.925 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 136 | GLY | 0 | 0.012 | 0.022 | 47.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 137 | GLY | 0 | 0.002 | 0.007 | 46.746 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 138 | THR | 0 | -0.084 | -0.039 | 41.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 139 | ALA | 0 | 0.026 | 0.012 | 42.878 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 140 | ALA | 0 | -0.015 | -0.005 | 40.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 141 | LEU | 0 | 0.003 | 0.023 | 38.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 142 | GLY | 0 | 0.031 | -0.014 | 37.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 143 | CYS | 0 | -0.059 | 0.009 | 33.230 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 144 | LEU | 0 | 0.035 | 0.043 | 36.113 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 145 | VAL | 0 | -0.020 | -0.019 | 32.038 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 146 | LYS | 1 | 0.870 | 0.902 | 35.034 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 147 | ASP | -1 | -0.780 | -0.868 | 36.990 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 148 | TYR | 0 | -0.036 | -0.035 | 29.752 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 149 | PHE | 0 | 0.036 | 0.022 | 30.965 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 150 | PRO | 0 | 0.021 | 0.015 | 26.970 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 151 | GLU | -1 | -0.764 | -0.867 | 26.149 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 152 | PRO | 0 | -0.014 | -0.001 | 22.001 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 153 | VAL | 0 | -0.039 | -0.027 | 25.332 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 154 | THR | 0 | -0.064 | -0.035 | 22.702 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 155 | VAL | 0 | 0.010 | -0.015 | 26.001 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 156 | SER | 0 | -0.015 | 0.005 | 26.551 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 157 | TRP | 0 | 0.028 | 0.008 | 28.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 158 | ASN | 0 | 0.006 | -0.006 | 30.169 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 159 | SER | 0 | -0.013 | -0.015 | 29.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 160 | GLY | 0 | 0.007 | 0.010 | 26.059 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 161 | ALA | 0 | -0.039 | -0.010 | 26.818 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 162 | LEU | 0 | -0.036 | -0.010 | 29.169 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 163 | THR | 0 | 0.028 | 0.001 | 25.487 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 164 | SER | 0 | 0.036 | 0.009 | 28.776 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 165 | GLY | 0 | 0.031 | 0.014 | 30.926 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 166 | VAL | 0 | -0.045 | -0.011 | 30.035 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 167 | HIS | 0 | -0.006 | 0.007 | 30.985 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 168 | THR | 0 | 0.016 | 0.000 | 28.783 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 169 | PHE | 0 | -0.023 | 0.006 | 29.858 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 170 | PRO | 0 | 0.035 | 0.002 | 29.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 171 | ALA | 0 | -0.012 | 0.012 | 29.643 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 172 | VAL | 0 | -0.003 | -0.006 | 31.481 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 173 | LEU | 0 | -0.042 | -0.018 | 33.750 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 174 | GLN | 0 | -0.028 | -0.027 | 35.392 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 175 | SER | 0 | 0.032 | 0.005 | 39.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 176 | SER | 0 | -0.016 | -0.005 | 40.641 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 177 | GLY | 0 | 0.018 | 0.013 | 37.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 178 | LEU | 0 | -0.051 | -0.017 | 35.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 179 | TYR | 0 | 0.022 | 0.010 | 29.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 180 | SER | 0 | -0.018 | -0.009 | 34.294 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 181 | LEU | 0 | 0.049 | 0.042 | 29.637 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 182 | SER | 0 | -0.003 | -0.023 | 34.122 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 183 | SER | 0 | -0.009 | 0.006 | 31.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 184 | VAL | 0 | 0.017 | -0.011 | 33.651 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 185 | VAL | 0 | 0.020 | 0.011 | 34.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 186 | THR | 0 | -0.025 | -0.002 | 36.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 187 | VAL | 0 | 0.010 | 0.004 | 37.280 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 188 | PRO | 0 | 0.078 | 0.025 | 39.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 189 | SER | 0 | 0.029 | 0.012 | 42.400 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 190 | SER | 0 | -0.014 | -0.005 | 45.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 191 | SER | 0 | -0.012 | -0.005 | 41.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 192 | LEU | 0 | 0.008 | 0.000 | 42.870 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 193 | GLY | 0 | -0.010 | 0.011 | 44.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 194 | THR | 0 | -0.041 | -0.026 | 44.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 195 | GLN | 0 | -0.051 | -0.022 | 37.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 196 | THR | 0 | 0.021 | 0.020 | 38.630 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 197 | TYR | 0 | 0.029 | -0.002 | 36.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 198 | ILE | 0 | 0.028 | -0.005 | 34.693 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 200 | ASN | 0 | 0.045 | 0.005 | 29.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 201 | VAL | 0 | 0.012 | 0.016 | 29.674 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 202 | ASN | 0 | -0.015 | -0.028 | 25.362 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 203 | HIS | 0 | 0.015 | -0.008 | 27.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 204 | LYS | 1 | 0.937 | 0.958 | 21.348 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 205 | PRO | 0 | 0.018 | 0.013 | 25.299 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 206 | SER | 0 | 0.033 | 0.004 | 27.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 207 | ASN | 0 | -0.006 | -0.003 | 27.582 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 208 | THR | 0 | 0.056 | 0.053 | 28.771 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 209 | LYS | 1 | 0.868 | 0.935 | 27.715 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 210 | VAL | 0 | -0.020 | -0.016 | 31.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 211 | ASP | -1 | -0.833 | -0.888 | 32.710 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | H | 212 | LYS | 1 | 0.839 | 0.907 | 34.869 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | H | 213 | ARG | 1 | 0.856 | 0.915 | 37.663 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | H | 214 | VAL | 0 | -0.038 | -0.018 | 38.898 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | H | 215 | GLU | -1 | -0.835 | -0.904 | 41.572 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | H | 216 | PRO | 0 | 0.004 | 0.004 | 44.884 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |