![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R5M58
Calculation Name: 1VRR-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1VRR
Chain ID: A
UniProt ID: Q84AF2
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 203 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2301085.592015 |
---|---|
FMO2-HF: Nuclear repulsion | 2220490.00611 |
FMO2-HF: Total energy | -80595.585904 |
FMO2-MP2: Total energy | -80833.329844 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018845/ligand_interaction/ligand_F018845.png)
Ligand Interaction
![ligand interaction](./Kdata/F018845/ligand_interaction/ligand_interaction_F018845.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(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-23.421 | -34.198 | 61.828 | -20.472 | -30.576 | -0.098 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ILE | 0 | 0.042 | 0.005 | 3.815 | -0.599 | 1.619 | -0.024 | -1.100 | -1.094 | 0.002 |
4 | A | 4 | VAL | 0 | -0.073 | -0.028 | 5.928 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | GLU | -1 | -0.888 | -0.943 | 8.110 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.017 | -0.008 | 10.039 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | TYR | 0 | -0.025 | -0.007 | 12.503 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | SER | 0 | -0.052 | -0.067 | 15.923 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | HIS | 0 | -0.027 | -0.017 | 18.500 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | -0.020 | -0.022 | 21.171 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASN | 0 | -0.017 | -0.018 | 22.735 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLY | 0 | 0.073 | 0.044 | 20.126 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | 0.014 | -0.003 | 15.196 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.824 | -0.868 | 18.586 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | TYR | 0 | -0.068 | -0.051 | 21.514 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | 0.045 | 0.014 | 16.384 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLN | 0 | -0.028 | -0.019 | 17.552 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.020 | -0.001 | 20.327 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | HIS | 0 | -0.067 | -0.029 | 23.078 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | -0.047 | -0.024 | 19.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | 0.024 | 0.028 | 18.787 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | HIS | 0 | 0.074 | 0.025 | 17.305 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ILE | 0 | -0.012 | 0.000 | 15.225 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | TRP | 0 | 0.032 | 0.011 | 11.555 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.914 | -0.943 | 12.337 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLU | -1 | -0.806 | -0.899 | 10.950 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ILE | 0 | -0.012 | -0.013 | 9.232 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLN | 0 | -0.052 | -0.035 | 7.821 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.939 | -0.981 | 6.279 | -2.040 | -2.040 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ILE | 0 | -0.020 | -0.021 | 5.804 | -1.070 | -1.070 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ILE | 0 | -0.031 | -0.013 | 2.650 | -1.587 | -0.624 | 0.408 | -0.337 | -1.033 | -0.001 |
32 | A | 32 | VAL | 0 | 0.012 | -0.012 | 2.222 | -11.325 | -10.278 | 6.376 | -3.496 | -3.926 | -0.042 |
33 | A | 33 | SER | 0 | -0.138 | -0.053 | 2.468 | 2.446 | 2.707 | 2.153 | -0.659 | -1.755 | -0.012 |
34 | A | 34 | ILE | 0 | -0.015 | 0.007 | 2.410 | -0.176 | 2.180 | 1.211 | -0.940 | -2.628 | -0.001 |
35 | A | 35 | ASP | -1 | -0.795 | -0.880 | 1.660 | -8.591 | -18.881 | 23.356 | -8.553 | -4.513 | -0.059 |
36 | A | 36 | ALA | 0 | 0.039 | -0.015 | 2.048 | 1.221 | -0.649 | 6.839 | -1.749 | -3.220 | -0.001 |
37 | A | 37 | GLU | -1 | -0.928 | -0.957 | 3.818 | 0.319 | 0.513 | 0.028 | -0.001 | -0.221 | 0.000 |
38 | A | 38 | ALA | 0 | -0.023 | -0.004 | 6.987 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | CYS | 0 | -0.071 | -0.034 | 5.585 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.822 | 0.935 | 7.731 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | 0.022 | 0.002 | 9.083 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LYS | 1 | 0.918 | 0.974 | 11.235 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLU | -1 | -0.875 | -0.939 | 13.088 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | SER | 0 | -0.053 | -0.030 | 15.239 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LYS | 1 | 0.967 | 0.971 | 16.609 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.895 | -0.943 | 16.499 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LYS | 1 | 1.008 | 0.992 | 20.777 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | THR | 0 | -0.063 | -0.042 | 20.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LYS | 1 | 0.952 | 0.990 | 14.467 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLN | 0 | 0.001 | 0.001 | 18.775 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | 0.023 | 0.018 | 20.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLN | 0 | 0.023 | 0.025 | 14.180 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ILE | 0 | 0.023 | 0.004 | 12.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | -0.080 | -0.036 | 10.442 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | TYR | 0 | 0.051 | 0.023 | 4.894 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | SER | 0 | -0.037 | -0.021 | 7.462 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PRO | 0 | 0.026 | 0.015 | 7.382 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | VAL | 0 | -0.005 | -0.015 | 8.412 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ALA | 0 | 0.046 | 0.033 | 8.296 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LEU | 0 | 0.017 | -0.017 | 2.630 | -0.904 | -0.223 | 0.995 | -0.266 | -1.410 | -0.001 |
61 | A | 61 | ASN | 0 | -0.015 | -0.011 | 6.174 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLU | -1 | -0.949 | -0.966 | 9.174 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | -0.007 | 0.004 | 6.331 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | 0.004 | -0.023 | 3.862 | -1.130 | -0.428 | 0.103 | -0.196 | -0.609 | 0.000 |
65 | A | 65 | LYS | 1 | 0.907 | 0.964 | 8.349 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.928 | -0.944 | 11.527 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LYS | 1 | 0.926 | 0.961 | 7.337 | 1.622 | 1.622 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | 0.008 | 0.001 | 10.283 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.864 | -0.944 | 12.592 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.046 | -0.004 | 14.212 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LYS | 1 | 0.880 | 0.945 | 12.588 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLY | 0 | -0.020 | -0.005 | 15.930 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | TRP | 0 | -0.101 | -0.049 | 14.317 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.991 | 1.002 | 17.432 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.879 | -0.937 | 19.737 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | SER | 0 | -0.073 | -0.036 | 20.644 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ARG | 1 | 0.913 | 0.961 | 22.922 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | THR | 0 | 0.007 | -0.001 | 25.552 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ASN | 0 | 0.006 | -0.004 | 28.411 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | TYR | 0 | 0.013 | 0.003 | 28.039 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | TYR | 0 | 0.005 | 0.003 | 33.734 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | -0.019 | 0.003 | 33.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | THR | 0 | 0.022 | -0.005 | 36.424 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | 0.019 | 0.000 | 39.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ASP | -1 | -0.914 | -0.943 | 40.796 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PRO | 0 | 0.052 | 0.015 | 40.287 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LYS | 1 | 0.930 | 0.930 | 41.256 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | 0.075 | 0.057 | 42.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ILE | 0 | -0.004 | 0.003 | 36.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.895 | 0.938 | 38.613 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLU | -1 | -0.951 | -0.965 | 40.727 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | THR | 0 | -0.042 | -0.018 | 39.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | LEU | 0 | -0.041 | -0.018 | 35.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | SER | 0 | -0.020 | -0.005 | 36.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LEU | 0 | -0.015 | 0.013 | 38.966 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLU | -1 | -0.855 | -0.929 | 37.047 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PRO | 0 | -0.005 | -0.015 | 34.748 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.930 | -0.964 | 37.389 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | GLU | -1 | -0.899 | -0.964 | 40.542 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLN | 0 | -0.021 | -0.028 | 36.012 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LYS | 1 | 0.950 | 0.976 | 40.261 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.940 | 0.984 | 41.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | VAL | 0 | -0.006 | -0.013 | 44.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ILE | 0 | -0.052 | -0.023 | 40.053 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.826 | -0.930 | 44.426 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ALA | 0 | -0.059 | 0.001 | 46.579 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ALA | 0 | -0.059 | -0.047 | 47.944 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLY | 0 | -0.064 | -0.031 | 49.643 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LYS | 1 | 0.853 | 0.942 | 44.323 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLU | -1 | -0.887 | -0.940 | 41.191 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | 0.016 | 0.005 | 40.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LEU | 0 | -0.015 | 0.000 | 35.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LYS | 1 | 0.854 | 0.930 | 31.111 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | SER | 0 | 0.015 | 0.015 | 29.671 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | TYR | 0 | -0.042 | -0.051 | 24.380 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ASN | 0 | 0.016 | 0.037 | 24.126 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLN | 0 | 0.030 | 0.003 | 20.414 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | THR | 0 | 0.025 | 0.005 | 17.710 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASP | -1 | -0.916 | -0.964 | 15.259 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | PHE | 0 | -0.004 | 0.013 | 12.093 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | VAL | 0 | -0.013 | -0.015 | 16.619 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LYS | 1 | 0.815 | 0.890 | 16.774 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ASP | -1 | -0.893 | -0.941 | 20.236 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ARG | 1 | 0.777 | 0.887 | 22.531 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | 0.025 | 0.031 | 16.777 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ALA | 0 | 0.023 | -0.010 | 18.131 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ILE | 0 | -0.001 | 0.004 | 11.401 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLU | -1 | -0.859 | -0.937 | 13.521 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | VAL | 0 | -0.009 | 0.009 | 7.392 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | GLN | 0 | -0.016 | -0.009 | 10.031 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | PHE | 0 | -0.005 | -0.017 | 3.938 | -0.273 | -0.057 | 0.001 | -0.028 | -0.188 | 0.000 |
132 | A | 132 | GLY | 0 | 0.020 | 0.005 | 9.622 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | LYS | 1 | 0.817 | 0.904 | 13.294 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | TYR | 0 | 0.096 | 0.012 | 15.093 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | SER | 0 | -0.044 | -0.008 | 16.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PHE | 0 | -0.007 | -0.019 | 16.044 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | VAL | 0 | 0.077 | 0.073 | 13.664 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ALA | 0 | 0.008 | 0.011 | 16.467 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | TYR | 0 | -0.027 | -0.013 | 19.911 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASP | -1 | -0.731 | -0.873 | 15.649 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | -0.051 | -0.035 | 17.007 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | PHE | 0 | -0.056 | -0.046 | 20.037 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | VAL | 0 | -0.052 | -0.015 | 22.850 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LYS | 1 | 0.848 | 0.936 | 18.382 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | HIS | 0 | 0.033 | 0.030 | 16.297 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | MET | 0 | -0.024 | 0.006 | 21.777 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ALA | 0 | 0.014 | 0.017 | 25.102 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | PHE | 0 | -0.007 | -0.018 | 21.271 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | TYR | 0 | 0.032 | -0.004 | 25.055 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | VAL | 0 | -0.026 | -0.020 | 26.657 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | SER | 0 | -0.114 | -0.055 | 28.987 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ASP | -1 | -0.879 | -0.913 | 29.547 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LYS | 1 | 0.896 | 0.951 | 26.500 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ILE | 0 | -0.119 | -0.010 | 19.980 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.749 | -0.860 | 23.029 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | VAL | 0 | -0.055 | -0.038 | 18.560 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLY | 0 | 0.015 | -0.001 | 18.808 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | VAL | 0 | -0.053 | -0.032 | 12.367 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLU | -1 | -0.809 | -0.927 | 12.501 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ILE | 0 | -0.017 | -0.005 | 6.640 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LEU | 0 | -0.014 | -0.021 | 8.322 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | PRO | 0 | -0.001 | 0.017 | 5.211 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | MET | 0 | 0.055 | 0.031 | 6.106 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LYS | 1 | 0.908 | 0.950 | 8.186 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | GLU | -1 | -0.950 | -0.994 | 7.723 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | LEU | 0 | 0.054 | 0.053 | 2.730 | -0.495 | -0.070 | 0.460 | -0.126 | -0.760 | 0.000 |
167 | A | 167 | SER | 0 | 0.020 | 0.006 | 6.886 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | LYS | 1 | 0.848 | 0.941 | 9.104 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.927 | -0.977 | 8.446 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | MET | 0 | 0.014 | 0.026 | 5.602 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | SER | 0 | -0.020 | -0.023 | 9.787 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | SER | 0 | -0.034 | -0.019 | 12.906 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | GLY | 0 | -0.076 | -0.039 | 15.369 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ILE | 0 | 0.070 | 0.031 | 9.485 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | SER | 0 | -0.015 | 0.012 | 12.303 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | TYR | 0 | -0.016 | -0.013 | 10.278 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | TYR | 0 | 0.070 | 0.032 | 9.605 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.781 | -0.903 | 11.425 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.029 | -0.019 | 14.279 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | GLU | -1 | -0.852 | -0.945 | 14.219 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | LEU | 0 | 0.028 | 0.021 | 15.200 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.023 | -0.006 | 16.855 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ASN | 0 | -0.038 | -0.017 | 18.845 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | VAL | 0 | 0.015 | 0.035 | 18.955 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ILE | 0 | -0.002 | -0.003 | 20.487 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ARG | 1 | 0.833 | 0.913 | 22.860 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | GLN | 0 | -0.114 | -0.057 | 23.748 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | GLY | 0 | 0.021 | 0.010 | 27.228 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | ARG | 1 | 0.986 | 0.974 | 25.710 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | GLY | 0 | 0.016 | 0.001 | 26.701 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | VAL | 0 | -0.064 | 0.011 | 26.450 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | PRO | 0 | 0.054 | 0.010 | 22.494 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.021 | -0.002 | 25.358 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | VAL | 0 | 0.005 | -0.009 | 22.374 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | PRO | 0 | 0.026 | 0.026 | 22.855 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | LEU | 0 | -0.033 | -0.018 | 18.143 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | VAL | 0 | 0.024 | 0.019 | 13.597 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | LEU | 0 | -0.024 | 0.005 | 13.390 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ILE | 0 | 0.023 | 0.004 | 7.624 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | GLY | 0 | 0.026 | -0.006 | 8.056 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ILE | 0 | 0.019 | 0.009 | 2.625 | -1.549 | -1.116 | 2.723 | -0.562 | -2.593 | 0.004 |
202 | A | 202 | ALA | 0 | -0.014 | -0.045 | 3.492 | -0.821 | -0.162 | 0.024 | -0.206 | -0.476 | -0.001 |
203 | A | 203 | PRO | 0 | -0.057 | 0.060 | 1.804 | 3.750 | -5.022 | 17.175 | -2.253 | -6.150 | 0.014 |