![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: GNJJ1
Calculation Name: 3IRA-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3IRA
Chain ID: A
UniProt ID: Q8PZ75
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 171 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1973278.789061 |
---|---|
FMO2-HF: Nuclear repulsion | 1901912.968135 |
FMO2-HF: Total energy | -71365.820926 |
FMO2-MP2: Total energy | -71570.384824 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F021047/ligand_interaction/ligand_F021047.png)
Ligand Interaction
![ligand interaction](./Kdata/F021047/ligand_interaction/ligand_interaction_F021047.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:0:ALA)
Summations of interaction energy for
fragment #1(A:0:ALA)
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. |
1.408 | 3.406 | 0.031 | -0.878 | -1.151 | 0.004 |
Interaction energy analysis for fragmet #1(A:0:ALA)
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 | 2 | PRO | 0 | -0.039 | -0.006 | 3.861 | -0.124 | 1.416 | -0.015 | -0.742 | -0.783 | 0.004 |
4 | A | 3 | ASN | 0 | 0.007 | 0.001 | 6.221 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | ARG | 1 | 0.840 | 0.873 | 9.353 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | LEU | 0 | 0.008 | 0.004 | 11.822 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ILE | 0 | -0.007 | 0.009 | 8.692 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | LYS | 1 | 0.838 | 0.917 | 11.606 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | GLU | -1 | -0.895 | -0.932 | 15.165 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | LYS | 1 | 0.881 | 0.926 | 16.943 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | SER | 0 | 0.039 | 0.003 | 18.768 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | PRO | 0 | 0.004 | -0.008 | 16.516 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | TYR | 0 | 0.039 | 0.031 | 15.429 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | 0.012 | 0.002 | 15.109 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | LEU | 0 | -0.016 | -0.012 | 12.447 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | GLN | 0 | -0.055 | -0.023 | 10.804 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | HIS | 0 | -0.003 | -0.015 | 10.317 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ALA | 0 | -0.004 | 0.013 | 9.062 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | TYR | 0 | -0.002 | -0.007 | 3.074 | -0.143 | 0.315 | 0.046 | -0.136 | -0.368 | 0.000 |
20 | A | 19 | ASN | 0 | -0.017 | 0.007 | 5.431 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | PRO | 0 | 0.075 | 0.049 | 7.059 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | VAL | 0 | -0.012 | 0.010 | 7.947 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ASP | -1 | -0.854 | -0.946 | 10.485 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | TRP | 0 | -0.082 | -0.057 | 11.308 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | TYR | 0 | -0.057 | -0.049 | 13.527 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | PRO | 0 | 0.062 | 0.041 | 16.318 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | TRP | 0 | 0.013 | -0.015 | 18.542 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | GLY | 0 | 0.011 | -0.001 | 22.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.811 | -0.902 | 23.447 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | GLU | -1 | -0.800 | -0.849 | 18.655 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ALA | 0 | 0.055 | 0.026 | 20.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | PHE | 0 | 0.052 | 0.003 | 21.681 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | GLU | -1 | -0.884 | -0.916 | 24.336 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | LYS | 1 | 0.865 | 0.959 | 15.830 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | ALA | 0 | 0.032 | 0.012 | 22.825 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ARG | 1 | 0.822 | 0.882 | 24.392 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | LYS | 1 | 0.833 | 0.916 | 22.179 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | GLU | -1 | -0.911 | -0.961 | 20.129 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | ASN | 0 | -0.018 | 0.001 | 24.628 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | LYS | 1 | 0.873 | 0.966 | 18.678 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | PRO | 0 | 0.008 | 0.011 | 24.487 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | VAL | 0 | -0.020 | -0.024 | 22.594 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | PHE | 0 | 0.010 | 0.005 | 19.528 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | -0.008 | 0.005 | 20.459 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | SER | 0 | 0.009 | 0.000 | 18.743 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | ILE | 0 | -0.001 | -0.001 | 20.082 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLY | 0 | 0.010 | -0.021 | 20.892 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | TYR | 0 | 0.017 | 0.004 | 21.644 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | SER | 0 | 0.009 | -0.007 | 20.100 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | THR | 0 | -0.005 | 0.000 | 21.084 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | CYS | 0 | -0.079 | 0.014 | 19.671 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | HIS | 0 | 0.015 | 0.005 | 21.807 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | TRP | 0 | 0.033 | 0.003 | 21.839 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | HIS | 0 | 0.009 | 0.013 | 17.239 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | MET | 0 | -0.021 | -0.003 | 17.216 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | MET | 0 | -0.005 | 0.011 | 18.625 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | 0.028 | 0.017 | 13.722 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | HIS | 0 | 0.033 | 0.016 | 14.024 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLU | -1 | -0.832 | -0.895 | 15.168 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | -0.044 | -0.044 | 16.122 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | PHE | 0 | -0.026 | -0.004 | 13.190 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLU | -1 | -0.905 | -0.969 | 9.320 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.821 | -0.882 | 10.124 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLU | -1 | -0.853 | -0.956 | 7.588 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLU | -1 | -0.923 | -0.928 | 11.661 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | 0.009 | -0.016 | 15.438 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ALA | 0 | 0.025 | 0.018 | 11.524 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | -0.003 | 0.002 | 13.540 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | 0.026 | 0.010 | 14.236 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | MET | 0 | -0.045 | -0.026 | 15.729 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASN | 0 | -0.018 | -0.010 | 11.052 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLU | -1 | -0.978 | -0.983 | 15.483 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ALA | 0 | -0.023 | -0.006 | 18.467 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PHE | 0 | -0.002 | -0.009 | 19.236 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | -0.024 | -0.002 | 18.653 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | SER | 0 | 0.038 | 0.020 | 15.786 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | -0.030 | -0.012 | 17.099 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LYS | 1 | 0.846 | 0.936 | 15.348 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | VAL | 0 | -0.006 | -0.017 | 18.102 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ASP | -1 | -0.739 | -0.850 | 20.094 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ARG | 1 | 0.806 | 0.912 | 21.742 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.840 | -0.915 | 24.031 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLU | -1 | -0.910 | -0.957 | 21.304 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ARG | 1 | 0.778 | 0.847 | 24.862 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PRO | 0 | 0.066 | 0.031 | 26.788 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASP | -1 | -0.785 | -0.854 | 29.457 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ILE | 0 | 0.010 | 0.004 | 25.664 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASP | -1 | -0.793 | -0.904 | 27.325 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ASN | 0 | -0.028 | -0.019 | 28.701 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ILE | 0 | -0.004 | 0.017 | 31.321 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | TYR | 0 | 0.033 | -0.012 | 28.371 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | MET | 0 | -0.018 | 0.012 | 29.794 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.022 | -0.023 | 31.674 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | VAL | 0 | -0.015 | -0.002 | 31.548 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | CYS | 0 | -0.038 | -0.015 | 30.620 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLN | 0 | -0.045 | -0.022 | 32.584 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ILE | 0 | -0.038 | -0.011 | 36.050 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ILE | 0 | 0.006 | 0.011 | 32.789 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.048 | -0.025 | 31.120 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLY | 0 | 0.014 | 0.019 | 35.862 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.858 | 0.921 | 30.494 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLY | 0 | 0.079 | 0.020 | 32.269 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | -0.049 | -0.030 | 30.069 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | TRP | 0 | -0.004 | -0.021 | 25.169 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | PRO | 0 | 0.029 | -0.019 | 21.552 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LEU | 0 | -0.068 | -0.017 | 23.681 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASN | 0 | -0.029 | -0.018 | 21.438 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ILE | 0 | -0.002 | 0.001 | 24.302 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | -0.009 | 0.010 | 24.485 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | MET | 0 | -0.030 | -0.002 | 26.146 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | 0.060 | 0.026 | 27.555 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PRO | 0 | 0.014 | 0.002 | 27.258 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLY | 0 | -0.048 | -0.019 | 28.528 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LYS | 1 | 0.777 | 0.870 | 27.892 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LYS | 1 | 0.834 | 0.905 | 30.351 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PRO | 0 | -0.002 | -0.007 | 30.616 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PHE | 0 | 0.058 | 0.019 | 28.084 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | PHE | 0 | 0.030 | 0.014 | 27.142 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ALA | 0 | 0.010 | 0.002 | 28.681 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.042 | 0.022 | 27.385 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | THR | 0 | -0.008 | 0.009 | 26.854 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | TYR | 0 | -0.038 | -0.052 | 22.318 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ILE | 0 | -0.034 | -0.022 | 23.153 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | PRO | 0 | -0.017 | 0.014 | 22.178 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LYS | 1 | 0.839 | 0.904 | 16.671 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ASN | 0 | -0.020 | -0.020 | 21.066 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | THR | 0 | -0.003 | -0.036 | 24.387 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.841 | 0.917 | 25.233 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PHE | 0 | 0.020 | -0.002 | 30.626 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASN | 0 | -0.019 | -0.008 | 34.064 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLN | 0 | 0.003 | 0.005 | 28.012 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ILE | 0 | 0.049 | 0.039 | 27.511 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLY | 0 | 0.036 | 0.016 | 24.894 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | MET | 0 | -0.007 | -0.014 | 19.076 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LEU | 0 | 0.002 | -0.001 | 18.971 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLU | -1 | -0.820 | -0.848 | 22.167 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LEU | 0 | -0.029 | -0.016 | 24.483 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | VAL | 0 | 0.003 | 0.008 | 19.909 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | PRO | 0 | 0.009 | 0.003 | 22.330 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ARG | 1 | 0.861 | 0.902 | 24.808 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ILE | 0 | -0.004 | -0.003 | 25.730 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LYS | 1 | 0.833 | 0.901 | 22.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLU | -1 | -0.897 | -0.946 | 26.086 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ILE | 0 | -0.012 | -0.017 | 29.220 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | TRP | 0 | -0.046 | -0.024 | 27.892 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLU | -1 | -0.867 | -0.925 | 25.860 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLN | 0 | -0.086 | -0.042 | 30.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLN | 0 | -0.041 | -0.029 | 33.678 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | HIS | 0 | 0.006 | 0.010 | 31.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLU | -1 | -0.891 | -0.957 | 34.413 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | GLU | -1 | -0.856 | -0.894 | 37.382 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | VAL | 0 | -0.002 | -0.007 | 31.497 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LEU | 0 | -0.034 | -0.008 | 33.672 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ASP | -1 | -0.809 | -0.887 | 36.309 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | SER | 0 | 0.019 | -0.001 | 36.483 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ALA | 0 | -0.001 | -0.002 | 34.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLU | -1 | -0.890 | -0.917 | 35.923 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LYS | 1 | 0.731 | 0.845 | 38.929 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | -0.047 | -0.017 | 35.459 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | THR | 0 | -0.033 | -0.012 | 37.975 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | SER | 0 | 0.017 | -0.005 | 36.613 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | THR | 0 | -0.028 | -0.020 | 37.138 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ILE | 0 | 0.051 | 0.029 | 31.841 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | GLN | 0 | 0.018 | -0.001 | 30.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | GLU | -1 | -0.804 | -0.890 | 34.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | MET | 0 | 0.056 | 0.043 | 34.965 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ILE | 0 | -0.022 | 0.004 | 29.847 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | LYS | 1 | 0.753 | 0.865 | 32.829 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.929 | -0.966 | 35.128 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | SER | 0 | -0.095 | -0.039 | 32.769 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | SER | 0 | -0.095 | -0.044 | 32.682 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |