
FMODB ID: VQYV1
Calculation Name: 2PQG-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2PQG
Chain ID: A
UniProt ID: P25891
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 263 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3477086.795569 |
---|---|
FMO2-HF: Nuclear repulsion | 3373483.437595 |
FMO2-HF: Total energy | -103603.357974 |
FMO2-MP2: Total energy | -103904.222654 |
3D Structure
Ligand structure

Ligand Interaction

Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:22:LYS)
Summations of interaction energy for
fragment #1(A:22:LYS)
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. |
9.068 | 1.822 | 38.312 | -14.059 | -17.007 | -0.11 |
Interaction energy analysis for fragmet #1(A:22:LYS)
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 | 24 | THR | 0 | 0.018 | 0.004 | 3.826 | -1.200 | 0.824 | -0.016 | -1.060 | -0.948 | 0.002 |
4 | A | 25 | GLH | 0 | -0.062 | -0.040 | 5.814 | 1.951 | 1.951 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 26 | ILE | 0 | 0.017 | 0.003 | 9.222 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 27 | PHE | 0 | -0.018 | -0.004 | 12.095 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 28 | PRO | 0 | -0.003 | 0.012 | 15.270 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 29 | VAL | 0 | 0.067 | 0.034 | 17.859 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 30 | GLU | -1 | -0.847 | -0.940 | 19.977 | -10.296 | -10.296 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 31 | ASP | -1 | -0.885 | -0.932 | 21.923 | -10.950 | -10.950 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 32 | ALA | 0 | -0.016 | -0.020 | 23.690 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 33 | ASN | 0 | -0.033 | -0.010 | 25.903 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 34 | TYR | 0 | 0.013 | 0.009 | 16.272 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 35 | PRO | 0 | -0.026 | -0.015 | 22.135 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 36 | TYR | 0 | -0.003 | -0.051 | 18.100 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 37 | SER | 0 | 0.009 | -0.011 | 19.227 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 38 | ALA | 0 | 0.003 | 0.014 | 19.972 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 39 | PHE | 0 | 0.016 | 0.020 | 11.781 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 40 | ILE | 0 | -0.014 | -0.001 | 14.913 | -1.023 | -1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 41 | ALA | 0 | -0.033 | -0.016 | 15.551 | -0.861 | -0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 42 | SER | 0 | -0.009 | -0.004 | 13.581 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 43 | VAL | 0 | 0.015 | 0.006 | 9.800 | -1.292 | -1.292 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 44 | ARG | 1 | 0.825 | 0.888 | 11.324 | 13.959 | 13.959 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 45 | LYS | 1 | 0.966 | 1.000 | 13.031 | 17.736 | 17.736 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 46 | ASP | -1 | -0.841 | -0.908 | 8.823 | -23.794 | -23.794 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 47 | VAL | 0 | 0.017 | 0.001 | 8.508 | -2.538 | -2.538 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 48 | ILE | 0 | 0.019 | -0.009 | 9.568 | -0.798 | -0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 49 | LYS | 1 | 0.852 | 0.942 | 9.957 | 24.186 | 24.186 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 50 | HIS | 0 | -0.058 | -0.027 | 6.217 | -4.332 | -4.332 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 51 | CYS | 0 | -0.085 | -0.010 | 9.673 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 52 | THR | 0 | -0.031 | -0.010 | 12.853 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 53 | ASP | -1 | -0.905 | -0.957 | 16.272 | -13.972 | -13.972 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 54 | HIS | 0 | 0.008 | 0.013 | 19.747 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 55 | LYS | 1 | 1.008 | 0.985 | 22.155 | 11.897 | 11.897 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 56 | GLY | 0 | 0.016 | 0.000 | 25.841 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 57 | ILE | 0 | -0.043 | -0.017 | 21.638 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 58 | PHE | 0 | -0.021 | -0.011 | 23.120 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 59 | GLN | 0 | -0.020 | -0.004 | 19.586 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 60 | PRO | 0 | 0.022 | 0.013 | 15.878 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 61 | VAL | 0 | -0.004 | 0.009 | 16.309 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 62 | LEU | 0 | 0.033 | 0.001 | 11.236 | -0.999 | -0.999 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 63 | PRO | 0 | 0.018 | 0.000 | 8.351 | 1.027 | 1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 64 | PRO | 0 | -0.036 | -0.017 | 11.171 | 0.886 | 0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 65 | GLU | -1 | -0.890 | -0.946 | 11.309 | -21.087 | -21.087 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 66 | LYS | 1 | 0.947 | 0.981 | 8.991 | 28.217 | 28.217 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 67 | LYS | 1 | 0.971 | 0.973 | 12.200 | 16.640 | 16.640 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 68 | VAL | 0 | -0.006 | -0.009 | 8.317 | 1.020 | 1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 69 | PRO | 0 | 0.001 | 0.020 | 6.881 | -1.945 | -1.945 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 70 | GLU | -1 | -0.841 | -0.926 | 5.110 | -38.362 | -38.362 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 71 | LEU | 0 | -0.052 | -0.032 | 1.991 | -27.295 | -24.314 | 4.092 | -3.269 | -3.804 | -0.033 |
51 | A | 72 | TRP | 0 | 0.033 | -0.006 | 1.620 | 13.558 | 5.246 | 18.610 | -3.970 | -6.329 | -0.001 |
52 | A | 73 | LEU | 0 | 0.038 | 0.036 | 1.827 | -13.074 | -18.632 | 14.977 | -5.128 | -4.291 | -0.075 |
53 | A | 74 | TYR | 0 | -0.008 | -0.013 | 2.827 | 1.236 | 2.768 | 0.651 | -0.630 | -1.553 | -0.003 |
54 | A | 75 | THR | 0 | 0.028 | 0.010 | 5.122 | 0.696 | 0.688 | -0.001 | -0.001 | 0.010 | 0.000 |
55 | A | 76 | GLU | -1 | -0.909 | -0.968 | 8.728 | -17.468 | -17.468 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 77 | LEU | 0 | 0.001 | 0.003 | 10.748 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 78 | LYS | 1 | 0.954 | 0.966 | 14.361 | 15.331 | 15.331 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 79 | THR | 0 | -0.065 | -0.015 | 16.965 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 80 | ARG | 1 | 0.960 | 0.988 | 20.718 | 9.460 | 9.460 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 81 | THR | 0 | -0.092 | -0.051 | 22.902 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 82 | SER | 0 | 0.001 | -0.012 | 19.975 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 83 | SER | 0 | -0.022 | -0.018 | 15.056 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 84 | ILE | 0 | 0.022 | 0.028 | 13.914 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 85 | THR | 0 | -0.027 | -0.006 | 7.322 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 86 | LEU | 0 | -0.044 | -0.021 | 9.489 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 87 | ALA | 0 | 0.038 | 0.019 | 6.540 | -1.877 | -1.877 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 88 | ILE | 0 | 0.006 | -0.011 | 6.247 | 1.853 | 1.853 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 89 | ARG | 1 | 0.794 | 0.891 | 5.942 | 20.817 | 20.817 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 90 | MET | 0 | 0.001 | -0.003 | 4.734 | 3.068 | 3.163 | -0.001 | -0.001 | -0.092 | 0.000 |
70 | A | 91 | ASP | -1 | -0.708 | -0.821 | 7.494 | -24.594 | -24.594 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 92 | ASN | 0 | 0.010 | 0.001 | 10.059 | 1.359 | 1.359 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 93 | LEU | 0 | -0.003 | 0.005 | 9.727 | 1.724 | 1.724 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 94 | TYR | 0 | -0.027 | -0.023 | 11.465 | 1.437 | 1.437 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 95 | LEU | 0 | -0.002 | -0.007 | 10.833 | -1.479 | -1.479 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 96 | VAL | 0 | -0.034 | -0.004 | 9.849 | 0.740 | 0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 97 | GLY | 0 | 0.053 | 0.009 | 11.030 | 1.157 | 1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 98 | PHE | 0 | -0.034 | -0.009 | 11.101 | -0.903 | -0.903 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 99 | ARG | 1 | 0.979 | 1.006 | 10.069 | 19.040 | 19.040 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 100 | THR | 0 | 0.012 | 0.005 | 12.409 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 101 | PRO | 0 | 0.044 | 0.009 | 14.782 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 102 | GLY | 0 | -0.026 | -0.009 | 16.736 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 103 | GLY | 0 | -0.040 | -0.015 | 14.093 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 104 | VAL | 0 | -0.007 | 0.004 | 15.051 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 105 | TRP | 0 | 0.041 | 0.021 | 7.388 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 106 | TRP | 0 | -0.002 | -0.007 | 13.849 | 1.037 | 1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 107 | GLU | -1 | -0.723 | -0.858 | 13.209 | -20.159 | -20.159 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 108 | PHE | 0 | -0.041 | -0.021 | 14.941 | 1.044 | 1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 109 | GLY | 0 | 0.036 | 0.009 | 16.990 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 110 | LYS | 1 | 0.863 | 0.941 | 19.665 | 12.287 | 12.287 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 111 | ASP | -1 | -0.830 | -0.926 | 22.144 | -12.071 | -12.071 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 112 | GLY | 0 | -0.035 | -0.016 | 23.212 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 113 | ASP | -1 | -0.893 | -0.938 | 19.271 | -13.557 | -13.557 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 114 | THR | 0 | -0.038 | -0.034 | 15.369 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 115 | HIS | 1 | 0.795 | 0.886 | 14.048 | 16.336 | 16.336 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 116 | LEU | 0 | -0.027 | -0.020 | 9.895 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 117 | LEU | 0 | -0.054 | -0.016 | 8.929 | -2.192 | -2.192 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 118 | GLY | 0 | 0.061 | 0.027 | 9.691 | 1.128 | 1.128 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 119 | ASP | -1 | -0.932 | -0.976 | 10.734 | -22.246 | -22.246 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 120 | ASN | 0 | -0.053 | -0.022 | 13.383 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 121 | PRO | 0 | -0.038 | -0.006 | 13.712 | 0.794 | 0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 122 | ARG | 1 | 0.952 | 0.968 | 15.696 | 13.421 | 13.421 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 123 | TRP | 0 | -0.014 | 0.009 | 16.793 | -0.672 | -0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 124 | LEU | 0 | -0.055 | -0.036 | 17.588 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 125 | GLY | 0 | 0.007 | 0.021 | 20.921 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 126 | PHE | 0 | -0.001 | 0.002 | 21.000 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 127 | GLY | 0 | 0.046 | 0.018 | 20.282 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 128 | GLY | 0 | 0.041 | -0.006 | 17.961 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 129 | ARG | 1 | 0.963 | 0.997 | 19.009 | 13.609 | 13.609 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 130 | TYR | 0 | 0.052 | -0.004 | 20.185 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 131 | GLN | 0 | -0.039 | -0.041 | 23.438 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 132 | ASP | -1 | -0.876 | -0.931 | 22.965 | -11.835 | -11.835 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 133 | LEU | 0 | -0.111 | -0.041 | 19.920 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 134 | ILE | 0 | 0.001 | 0.002 | 24.508 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 135 | GLY | 0 | 0.014 | 0.018 | 27.448 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 136 | ASN | 0 | -0.025 | -0.038 | 29.139 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 137 | LYS | 1 | 0.962 | 0.993 | 30.707 | 8.662 | 8.662 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 138 | GLY | 0 | 0.063 | 0.040 | 29.250 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 139 | LEU | 0 | 0.034 | 0.010 | 23.277 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 140 | GLU | -1 | -0.901 | -0.945 | 27.125 | -9.289 | -9.289 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 141 | THR | 0 | -0.097 | -0.061 | 29.468 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 142 | VAL | 0 | -0.031 | -0.008 | 23.499 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 143 | THR | 0 | -0.010 | 0.002 | 26.670 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 144 | MET | 0 | -0.048 | -0.016 | 23.132 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 145 | GLY | 0 | 0.095 | 0.032 | 23.861 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 146 | ARG | 1 | 0.874 | 0.916 | 22.380 | 10.948 | 10.948 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 147 | ALA | 0 | 0.027 | 0.007 | 23.842 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 148 | GLU | -1 | -0.919 | -0.974 | 24.767 | -9.906 | -9.906 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 149 | MET | 0 | -0.007 | -0.006 | 17.930 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 150 | THR | 0 | -0.018 | -0.014 | 20.694 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 151 | ARG | 1 | 0.948 | 0.962 | 22.541 | 9.495 | 9.495 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 152 | ALA | 0 | 0.016 | 0.016 | 20.596 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 153 | VAL | 0 | -0.004 | 0.010 | 16.904 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 154 | ASN | 0 | 0.049 | 0.000 | 19.241 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 155 | ASP | -1 | -0.912 | -0.943 | 22.057 | -10.568 | -10.568 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 156 | LEU | 0 | 0.037 | 0.006 | 17.690 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 157 | ALA | 0 | -0.065 | -0.024 | 18.168 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 158 | LYS | 1 | 0.946 | 0.962 | 19.193 | 10.270 | 10.270 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 159 | LYS | 1 | 0.828 | 0.955 | 19.695 | 12.584 | 12.584 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 160 | LYS | 1 | 0.987 | 1.014 | 21.659 | 10.255 | 10.255 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 161 | LYS | 1 | 0.915 | 0.914 | 24.022 | 10.744 | 10.744 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 162 | MET | 0 | -0.039 | -0.032 | 25.208 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 163 | ALA | 0 | -0.003 | -0.004 | 28.834 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 164 | THR | 0 | 0.017 | 0.033 | 31.660 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 165 | LEU | 0 | -0.029 | -0.033 | 32.374 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 166 | GLU | -1 | -0.861 | -0.914 | 36.162 | -7.618 | -7.618 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 167 | GLU | -1 | -0.867 | -1.015 | 39.436 | -7.176 | -7.176 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 168 | GLU | -1 | -0.974 | -0.968 | 41.981 | -6.730 | -6.730 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 169 | GLU | -1 | -0.980 | -0.985 | 41.958 | -6.621 | -6.621 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 170 | VAL | 0 | 0.035 | 0.009 | 43.854 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 171 | GLN | 0 | 0.001 | -0.005 | 43.912 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 172 | MET | 0 | -0.057 | -0.031 | 43.596 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 173 | GLN | 0 | -0.051 | -0.026 | 39.791 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 174 | MET | 0 | -0.086 | -0.066 | 32.747 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 175 | GLN | 0 | 0.041 | 0.036 | 37.815 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 176 | MET | 0 | 0.072 | 0.042 | 37.044 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 177 | PRO | 0 | -0.094 | -0.032 | 42.858 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 178 | GLU | -1 | -0.854 | -0.943 | 46.461 | -5.918 | -5.918 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 179 | ALA | 0 | -0.049 | 0.033 | 43.801 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 180 | ALA | 0 | 0.013 | 0.003 | 43.839 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 181 | ASP | -1 | -0.916 | -0.955 | 43.462 | -6.722 | -6.722 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 182 | LEU | 0 | -0.057 | -0.021 | 38.956 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 183 | ALA | 0 | 0.004 | -0.010 | 39.109 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 184 | ALA | 0 | -0.017 | -0.004 | 38.945 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 185 | ALA | 0 | -0.020 | -0.002 | 36.970 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 186 | ALA | 0 | -0.006 | 0.000 | 34.505 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 187 | ALA | 0 | 0.008 | -0.003 | 33.774 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 188 | ALA | 0 | -0.027 | -0.008 | 34.223 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 189 | ASP | -1 | -0.932 | -0.966 | 29.926 | -9.788 | -9.788 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 190 | PRO | 0 | 0.058 | 0.038 | 29.290 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 191 | GLN | 0 | -0.076 | -0.056 | 24.127 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 192 | ALA | 0 | 0.088 | 0.066 | 26.007 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 193 | ASP | -1 | -0.872 | -0.948 | 26.412 | -10.427 | -10.427 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 194 | THR | 0 | -0.002 | -0.016 | 21.068 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 195 | LYS | 1 | 0.891 | 0.952 | 22.262 | 9.909 | 9.909 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 196 | SER | 0 | -0.019 | 0.001 | 23.069 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 197 | LYS | 1 | 0.901 | 0.957 | 21.587 | 10.203 | 10.203 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 198 | LEU | 0 | 0.019 | -0.004 | 16.773 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 199 | VAL | 0 | 0.012 | 0.005 | 18.617 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 200 | LYS | 1 | 0.881 | 0.950 | 21.024 | 10.576 | 10.576 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 201 | LEU | 0 | -0.024 | -0.013 | 15.947 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 202 | VAL | 0 | -0.002 | 0.017 | 15.956 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 203 | VAL | 0 | 0.031 | 0.010 | 17.021 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 204 | MET | 0 | 0.037 | 0.026 | 18.727 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 205 | VAL | 0 | 0.020 | 0.049 | 12.204 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 206 | CYS | 0 | -0.030 | 0.009 | 12.136 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 207 | GLU | -1 | -0.766 | -0.885 | 14.288 | -14.613 | -14.613 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 208 | GLY | 0 | 0.028 | 0.027 | 17.268 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 209 | LEU | 0 | -0.028 | -0.016 | 11.234 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 210 | ARG | 1 | 0.851 | 0.931 | 15.084 | 16.889 | 16.889 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 211 | PHE | 0 | -0.004 | 0.017 | 17.162 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 212 | ASN | 0 | 0.037 | 0.010 | 20.683 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 213 | THR | 0 | -0.032 | -0.019 | 22.277 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 214 | VAL | 0 | 0.040 | 0.024 | 20.998 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 215 | SER | 0 | 0.069 | 0.040 | 19.786 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 216 | ARG | 1 | 0.815 | 0.909 | 21.681 | 11.018 | 11.018 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 217 | THR | 0 | 0.018 | 0.019 | 25.284 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 218 | VAL | 0 | 0.002 | -0.010 | 21.545 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 219 | ASP | -1 | -0.872 | -0.962 | 23.254 | -11.232 | -11.232 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 220 | ALA | 0 | -0.004 | 0.014 | 24.680 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 221 | GLY | 0 | 0.023 | 0.016 | 27.742 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 222 | PHE | 0 | -0.022 | 0.008 | 20.962 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 223 | ASN | 0 | 0.030 | 0.009 | 26.161 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 224 | SER | 0 | -0.028 | -0.008 | 28.760 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 225 | GLN | 0 | 0.005 | -0.018 | 30.957 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 226 | HIS | 0 | -0.009 | -0.006 | 33.431 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 227 | GLY | 0 | -0.004 | 0.023 | 29.148 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 228 | VAL | 0 | -0.018 | -0.008 | 26.592 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 229 | THR | 0 | 0.009 | 0.006 | 27.706 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 230 | LEU | 0 | 0.006 | -0.004 | 23.803 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 231 | THR | 0 | 0.069 | 0.032 | 28.403 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 232 | VAL | 0 | 0.078 | 0.031 | 30.260 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 233 | THR | 0 | -0.035 | -0.029 | 31.139 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 234 | GLN | 0 | 0.005 | 0.014 | 27.260 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 235 | GLY | 0 | 0.053 | 0.030 | 26.530 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 236 | LYS | 1 | 0.971 | 0.970 | 26.733 | 8.420 | 8.420 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 237 | GLN | 0 | -0.025 | -0.011 | 26.941 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 238 | VAL | 0 | 0.011 | 0.022 | 21.628 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 239 | GLN | 0 | -0.030 | -0.020 | 22.577 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 240 | LYS | 1 | 0.856 | 0.926 | 24.618 | 10.553 | 10.553 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 241 | TRP | 0 | 0.061 | 0.041 | 15.127 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 242 | ASP | -1 | -0.842 | -0.929 | 19.873 | -14.771 | -14.771 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 243 | ARG | 1 | 0.823 | 0.917 | 21.921 | 10.205 | 10.205 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 244 | ILE | 0 | 0.056 | -0.003 | 24.099 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 245 | SER | 0 | 0.005 | 0.011 | 20.441 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 246 | LYS | 1 | 0.896 | 0.951 | 22.508 | 12.370 | 12.370 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 247 | ALA | 0 | 0.042 | 0.027 | 24.659 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 248 | ALA | 0 | -0.025 | -0.005 | 23.380 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 249 | PHE | 0 | 0.046 | -0.004 | 19.629 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 250 | GLU | -1 | -0.906 | -0.939 | 25.415 | -9.614 | -9.614 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 251 | TRP | 0 | -0.049 | -0.060 | 28.600 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 252 | ALA | 0 | -0.050 | -0.013 | 26.487 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 253 | ASP | -1 | -0.936 | -0.952 | 28.606 | -10.745 | -10.745 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 254 | HIS | 0 | 0.005 | -0.008 | 31.142 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 255 | PRO | 0 | -0.051 | -0.030 | 32.703 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 256 | THR | 0 | -0.018 | -0.015 | 33.801 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 257 | ALA | 0 | 0.012 | 0.029 | 34.353 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 258 | VAL | 0 | 0.036 | 0.030 | 35.448 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 259 | ILE | 0 | 0.059 | 0.021 | 30.922 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 260 | PRO | 0 | 0.085 | 0.069 | 34.682 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 261 | ASP | -1 | -0.916 | -0.997 | 30.893 | -9.526 | -9.526 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 262 | MET | 0 | -0.038 | 0.007 | 27.977 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 263 | GLN | 0 | 0.069 | 0.037 | 32.339 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 264 | LYS | 1 | 0.861 | 0.933 | 34.085 | 8.906 | 8.906 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 265 | LEU | 0 | -0.105 | -0.067 | 28.939 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 266 | GLY | 0 | 0.000 | 0.020 | 32.514 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 267 | ILE | 0 | -0.050 | -0.031 | 28.687 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 268 | LYS | 1 | 0.918 | 0.970 | 32.809 | 8.025 | 8.025 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 269 | ASP | -1 | -0.794 | -0.905 | 33.366 | -8.920 | -8.920 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 270 | LYS | 1 | 0.920 | 0.956 | 28.775 | 10.165 | 10.165 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 271 | ASN | 0 | 0.000 | -0.002 | 28.974 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 272 | GLU | -1 | -0.877 | -0.946 | 30.352 | -8.946 | -8.946 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 273 | ALA | 0 | 0.025 | 0.010 | 26.888 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 274 | ALA | 0 | 0.026 | 0.022 | 25.528 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 275 | ARG | 1 | 0.885 | 0.945 | 25.731 | 9.570 | 9.570 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 276 | ILE | 0 | -0.066 | -0.037 | 25.101 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 277 | VAL | 0 | 0.053 | 0.031 | 21.299 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 278 | ALA | 0 | -0.034 | -0.029 | 18.542 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 279 | LEU | 0 | 0.014 | -0.005 | 13.344 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 280 | VAL | 0 | -0.011 | 0.010 | 17.288 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 281 | LYS | 1 | 0.964 | 0.981 | 15.922 | 16.360 | 16.360 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 282 | ASN | 0 | -0.006 | -0.011 | 14.747 | 2.139 | 2.139 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 283 | GLN | 0 | -0.073 | -0.033 | 17.060 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 284 | THR | 0 | -0.029 | 0.002 | 15.964 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |