![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 52KKZ
Calculation Name: 3V8B-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3V8B
Chain ID: A
UniProt ID: Q92U42
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 257 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3075549.984915 |
---|---|
FMO2-HF: Nuclear repulsion | 2982164.077228 |
FMO2-HF: Total energy | -93385.907687 |
FMO2-MP2: Total energy | -93664.49634 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031346/ligand_interaction/ligand_F031346.png)
Ligand Interaction
![ligand interaction](./Kdata/F031346/ligand_interaction/ligand_interaction_F031346.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:4:PRO)
Summations of interaction energy for
fragment #1(A:4:PRO)
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. |
-2.795 | -0.137 | 0.004 | -0.992 | -1.668 | 0.001 |
Interaction energy analysis for fragmet #1(A:4:PRO)
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 | 6 | PRO | 0 | -0.022 | 0.004 | 3.741 | -0.428 | 1.588 | -0.004 | -0.851 | -1.161 | 0.002 |
4 | A | 7 | VAL | 0 | 0.017 | 0.007 | 5.182 | 0.139 | 0.183 | -0.001 | -0.004 | -0.038 | 0.000 |
5 | A | 8 | ALA | 0 | 0.031 | 0.019 | 8.217 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | LEU | 0 | -0.019 | -0.001 | 11.599 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | ILE | 0 | 0.002 | 0.018 | 14.984 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | THR | 0 | 0.032 | 0.018 | 17.855 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | GLY | 0 | 0.052 | 0.015 | 21.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ALA | 0 | -0.046 | -0.018 | 20.376 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | GLY | 0 | 0.031 | 0.022 | 22.405 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | SER | 0 | 0.047 | 0.005 | 25.701 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | GLY | 0 | 0.030 | 0.025 | 25.940 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | ILE | 0 | 0.058 | 0.012 | 23.329 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | GLY | 0 | 0.050 | 0.039 | 21.787 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | ARG | 1 | 0.865 | 0.931 | 20.847 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | ALA | 0 | 0.044 | 0.019 | 21.257 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | THR | 0 | -0.021 | -0.037 | 17.452 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | ALA | 0 | -0.007 | -0.003 | 16.727 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | LEU | 0 | 0.023 | 0.017 | 16.304 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ALA | 0 | -0.016 | -0.004 | 16.959 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | LEU | 0 | -0.039 | -0.046 | 12.960 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | ALA | 0 | -0.002 | -0.003 | 12.328 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ALA | 0 | -0.010 | 0.006 | 12.843 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ASP | -1 | -0.865 | -0.894 | 10.187 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | GLY | 0 | -0.035 | -0.016 | 8.946 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | VAL | 0 | -0.083 | -0.035 | 7.870 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | THR | 0 | 0.019 | 0.009 | 8.179 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | VAL | 0 | -0.025 | -0.021 | 9.872 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | GLY | 0 | 0.027 | 0.011 | 13.136 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | ALA | 0 | -0.003 | 0.004 | 15.376 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | 0.030 | 0.011 | 18.589 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | GLY | 0 | 0.004 | -0.016 | 21.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ARG | 1 | 0.877 | 0.930 | 24.952 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | THR | 0 | -0.051 | -0.048 | 28.427 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ARG | 1 | 0.850 | 0.925 | 26.140 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | THR | 0 | 0.061 | 0.018 | 26.276 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | GLU | -1 | -0.905 | -0.909 | 27.148 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | VAL | 0 | -0.042 | -0.036 | 22.132 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | GLU | -1 | -0.897 | -0.963 | 22.284 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | GLU | -1 | -0.923 | -0.952 | 23.382 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | VAL | 0 | -0.018 | -0.008 | 20.276 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ALA | 0 | -0.056 | -0.036 | 18.835 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | ASP | -1 | -0.927 | -0.979 | 19.388 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | GLU | -1 | -0.876 | -0.903 | 21.737 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | ILE | 0 | -0.030 | -0.001 | 15.213 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | VAL | 0 | -0.032 | -0.034 | 16.581 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | GLY | 0 | -0.039 | -0.017 | 18.162 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ALA | 0 | 0.051 | 0.037 | 18.389 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | GLY | 0 | -0.095 | -0.052 | 15.508 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | GLY | 0 | 0.007 | 0.012 | 13.117 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | GLN | 0 | -0.036 | -0.023 | 10.204 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ALA | 0 | 0.035 | 0.022 | 12.783 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ILE | 0 | -0.042 | -0.025 | 15.077 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | ALA | 0 | 0.028 | 0.036 | 17.308 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | LEU | 0 | -0.039 | -0.025 | 16.944 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | GLU | -1 | -0.779 | -0.887 | 21.351 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ALA | 0 | -0.016 | -0.030 | 24.152 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | ASP | -1 | -0.818 | -0.865 | 26.076 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | VAL | 0 | 0.045 | -0.006 | 24.601 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | SER | 0 | -0.038 | -0.027 | 26.984 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ASP | -1 | -0.801 | -0.906 | 29.136 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | GLU | -1 | -0.853 | -0.915 | 27.392 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | LEU | 0 | -0.022 | -0.008 | 26.483 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | GLN | 0 | 0.021 | -0.007 | 26.171 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | MET | 0 | 0.006 | 0.035 | 21.931 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ARG | 1 | 0.834 | 0.896 | 21.933 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ASN | 0 | -0.021 | -0.018 | 21.362 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | ALA | 0 | 0.063 | 0.049 | 20.844 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | VAL | 0 | 0.000 | -0.007 | 16.697 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | ARG | 1 | 0.883 | 0.929 | 16.630 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ASP | -1 | -0.876 | -0.940 | 17.028 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LEU | 0 | -0.015 | 0.012 | 12.757 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | VAL | 0 | -0.028 | -0.017 | 12.229 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | LEU | 0 | -0.079 | -0.030 | 12.704 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | LYS | 1 | 0.867 | 0.947 | 13.326 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | PHE | 0 | 0.006 | -0.022 | 8.694 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | GLY | 0 | 0.003 | 0.016 | 8.368 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | HIS | 0 | -0.076 | -0.042 | 4.544 | 0.018 | 0.205 | -0.001 | -0.014 | -0.171 | 0.000 |
80 | A | 83 | LEU | 0 | -0.021 | -0.020 | 9.036 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | ASP | -1 | -0.783 | -0.867 | 5.714 | -1.228 | -1.228 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ILE | 0 | 0.001 | -0.008 | 8.942 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | VAL | 0 | 0.013 | 0.005 | 11.630 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | VAL | 0 | 0.013 | 0.006 | 15.331 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | ALA | 0 | -0.016 | -0.008 | 18.134 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ASN | 0 | -0.027 | -0.048 | 21.335 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ALA | 0 | -0.032 | 0.011 | 23.695 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | GLY | 0 | 0.004 | -0.001 | 26.043 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ILE | 0 | -0.034 | -0.019 | 29.593 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | ASN | 0 | 0.051 | 0.007 | 33.098 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | GLY | 0 | 0.019 | 0.019 | 36.110 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | VAL | 0 | -0.022 | -0.004 | 38.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | TRP | 0 | -0.076 | -0.028 | 37.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ALA | 0 | 0.058 | 0.013 | 43.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | PRO | 0 | 0.042 | 0.031 | 47.062 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ILE | 0 | -0.024 | -0.012 | 46.093 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | ASP | -1 | -0.896 | -0.954 | 48.747 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ASP | -1 | -0.835 | -0.924 | 50.400 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | LEU | 0 | -0.044 | -0.005 | 43.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | LYS | 1 | 0.853 | 0.915 | 47.073 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | PRO | 0 | 0.026 | 0.006 | 45.321 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | PHE | 0 | 0.062 | 0.026 | 43.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | GLU | -1 | -0.721 | -0.823 | 41.843 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | TRP | 0 | -0.013 | -0.014 | 40.583 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | ASP | -1 | -0.888 | -0.965 | 39.494 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | GLU | -1 | -0.939 | -0.960 | 37.071 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | THR | 0 | 0.014 | 0.004 | 35.716 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ILE | 0 | 0.017 | 0.012 | 34.400 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ALA | 0 | -0.038 | 0.001 | 33.366 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | VAL | 0 | 0.012 | -0.005 | 30.405 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | ASN | 0 | -0.003 | -0.006 | 29.771 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | LEU | 0 | 0.001 | 0.006 | 29.489 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | ARG | 1 | 0.862 | 0.933 | 29.498 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLY | 0 | 0.070 | 0.040 | 27.661 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | THR | 0 | -0.013 | 0.003 | 24.931 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | PHE | 0 | -0.005 | -0.010 | 24.621 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | LEU | 0 | -0.022 | -0.001 | 24.932 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | THR | 0 | 0.021 | -0.012 | 20.406 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | LEU | 0 | -0.018 | 0.001 | 20.119 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | HIS | 0 | -0.023 | -0.010 | 20.547 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | LEU | 0 | -0.025 | -0.012 | 20.673 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | THR | 0 | -0.001 | -0.017 | 16.151 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | VAL | 0 | 0.030 | 0.014 | 15.902 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | PRO | 0 | -0.043 | -0.013 | 16.260 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | TYR | 0 | 0.022 | 0.010 | 12.873 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | LEU | 0 | 0.049 | 0.035 | 11.629 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | LYS | 1 | 0.796 | 0.901 | 11.821 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | GLN | 0 | -0.063 | -0.013 | 12.219 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ARG | 1 | 0.789 | 0.882 | 3.596 | 0.456 | 0.867 | 0.010 | -0.123 | -0.298 | -0.001 |
130 | A | 133 | GLY | 0 | -0.041 | -0.019 | 8.042 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | GLY | 0 | 0.006 | -0.001 | 10.533 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | GLY | 0 | 0.001 | 0.004 | 9.767 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | ALA | 0 | -0.064 | -0.022 | 10.757 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ILE | 0 | 0.014 | 0.001 | 13.080 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | VAL | 0 | -0.010 | -0.018 | 16.343 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | VAL | 0 | -0.022 | 0.004 | 19.097 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | VAL | 0 | 0.018 | 0.020 | 22.394 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | SER | 0 | -0.018 | -0.027 | 24.693 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | SER | 0 | 0.041 | 0.002 | 28.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ILE | 0 | 0.058 | 0.034 | 30.920 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | ASN | 0 | -0.016 | 0.029 | 33.595 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | GLY | 0 | 0.000 | 0.012 | 34.262 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | THR | 0 | -0.057 | -0.034 | 31.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | ARG | 1 | 0.853 | 0.914 | 33.156 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | THR | 0 | -0.021 | -0.024 | 36.832 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | PHE | 0 | -0.015 | -0.023 | 38.072 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | THR | 0 | 0.000 | -0.005 | 41.406 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | THR | 0 | -0.040 | -0.022 | 39.195 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | PRO | 0 | 0.032 | 0.023 | 42.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | GLY | 0 | 0.096 | 0.052 | 44.557 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | ALA | 0 | 0.001 | 0.001 | 39.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | THR | 0 | -0.031 | -0.016 | 39.920 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | ALA | 0 | 0.061 | 0.034 | 39.489 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | TYR | 0 | 0.014 | 0.017 | 32.713 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | THR | 0 | 0.053 | 0.014 | 35.381 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | ALA | 0 | -0.022 | -0.002 | 35.834 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | THR | 0 | -0.069 | -0.046 | 32.754 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | LYS | 1 | 0.889 | 0.956 | 28.773 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | ALA | 0 | 0.037 | 0.015 | 31.028 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | ALA | 0 | 0.009 | 0.008 | 32.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | GLN | 0 | 0.008 | 0.007 | 27.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | VAL | 0 | 0.026 | 0.003 | 27.042 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | ALA | 0 | -0.013 | 0.011 | 28.203 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | ILE | 0 | -0.009 | -0.017 | 25.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | VAL | 0 | 0.007 | 0.012 | 22.740 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | GLN | 0 | -0.018 | -0.010 | 23.816 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | GLN | 0 | -0.030 | -0.015 | 25.868 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | LEU | 0 | 0.001 | -0.012 | 22.060 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | ALA | 0 | -0.007 | 0.020 | 21.081 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | LEU | 0 | -0.036 | -0.010 | 21.666 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | GLU | -1 | -0.915 | -0.958 | 22.626 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | LEU | 0 | -0.020 | -0.023 | 18.398 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | GLY | 0 | 0.084 | 0.053 | 18.032 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | LYS | 1 | 0.920 | 0.961 | 18.078 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | HIS | 0 | -0.068 | -0.040 | 16.272 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | HIS | 0 | 0.013 | 0.009 | 12.998 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | ILE | 0 | -0.004 | 0.001 | 13.034 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | ARG | 1 | 0.799 | 0.911 | 12.377 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | VAL | 0 | 0.023 | 0.004 | 16.366 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | ASN | 0 | -0.008 | -0.008 | 18.073 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ALA | 0 | 0.021 | 0.021 | 20.972 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | VAL | 0 | 0.012 | 0.007 | 21.797 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | CYS | 0 | -0.047 | -0.020 | 24.547 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | PRO | 0 | 0.041 | 0.024 | 27.015 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | GLY | 0 | -0.002 | -0.027 | 29.483 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | ALA | 0 | -0.041 | -0.024 | 32.563 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | ILE | 0 | -0.023 | -0.017 | 28.820 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | GLU | -1 | -0.786 | -0.833 | 30.181 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | THR | 0 | -0.039 | -0.015 | 33.643 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | ASN | 0 | -0.047 | -0.042 | 36.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | ILE | 0 | -0.062 | -0.052 | 36.781 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | SER | 0 | -0.002 | -0.011 | 38.755 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | ASP | -1 | -0.843 | -0.889 | 39.493 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | ASN | 0 | -0.017 | -0.030 | 39.338 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | THR | 0 | 0.010 | 0.007 | 41.062 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | LYS | 1 | 0.860 | 0.939 | 39.281 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | LEU | 0 | -0.037 | 0.000 | 43.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | ARG | 1 | 0.754 | 0.837 | 44.937 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | HIS | 0 | 0.013 | -0.004 | 48.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | GLU | -1 | -0.849 | -0.942 | 46.660 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | GLU | -1 | -0.969 | -0.990 | 49.581 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | GLU | -1 | -0.938 | -0.958 | 52.877 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | THR | 0 | -0.084 | -0.046 | 48.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | ALA | 0 | -0.046 | -0.007 | 48.410 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | ILE | 0 | 0.002 | 0.008 | 48.998 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | PRO | 0 | -0.006 | -0.012 | 49.939 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | VAL | 0 | -0.033 | -0.028 | 47.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | GLU | -1 | -0.889 | -0.937 | 50.070 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | TRP | 0 | -0.006 | -0.012 | 45.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | PRO | 0 | 0.009 | 0.003 | 48.126 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | LYS | 1 | 0.911 | 0.946 | 46.795 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | GLY | 0 | 0.058 | 0.051 | 44.121 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | GLN | 0 | 0.040 | 0.015 | 39.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | VAL | 0 | -0.019 | -0.015 | 35.992 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | PRO | 0 | 0.022 | 0.004 | 38.685 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | ILE | 0 | -0.044 | 0.003 | 33.551 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | THR | 0 | -0.003 | -0.020 | 34.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | ASP | -1 | -0.945 | -0.959 | 37.401 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | GLY | 0 | -0.078 | -0.050 | 40.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | GLN | 0 | 0.005 | 0.012 | 37.436 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | PRO | 0 | 0.010 | 0.028 | 34.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | GLY | 0 | 0.012 | 0.006 | 31.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | ARG | 1 | 0.849 | 0.893 | 28.246 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | SER | 0 | -0.003 | -0.030 | 25.997 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | GLU | -1 | -0.901 | -0.966 | 23.675 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | ASP | -1 | -0.847 | -0.906 | 23.310 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | VAL | 0 | -0.015 | -0.021 | 23.531 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | ALA | 0 | -0.008 | 0.009 | 20.308 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | GLU | -1 | -0.810 | -0.885 | 19.107 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | LEU | 0 | -0.041 | -0.005 | 19.293 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | ILE | 0 | -0.002 | -0.018 | 17.154 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | ARG | 1 | 0.774 | 0.832 | 14.174 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | PHE | 0 | -0.050 | -0.026 | 14.522 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | LEU | 0 | 0.004 | 0.001 | 15.413 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | VAL | 0 | -0.002 | 0.011 | 12.296 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | SER | 0 | -0.028 | -0.006 | 10.558 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | GLU | -1 | -0.792 | -0.905 | 9.041 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | ARG | 1 | 0.825 | 0.904 | 11.129 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | ALA | 0 | 0.003 | 0.006 | 14.060 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | ARG | 1 | 0.875 | 0.942 | 13.203 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | HIS | 0 | -0.012 | -0.012 | 14.520 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | VAL | 0 | -0.008 | 0.010 | 17.690 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | THR | 0 | 0.035 | 0.002 | 17.921 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | GLY | 0 | 0.035 | 0.017 | 20.053 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | SER | 0 | -0.043 | -0.023 | 22.644 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | PRO | 0 | -0.004 | 0.000 | 23.853 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | VAL | 0 | 0.012 | 0.011 | 23.198 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | TRP | 0 | -0.037 | -0.027 | 26.295 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | ILE | 0 | 0.023 | 0.019 | 25.709 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 253 | ASP | -1 | -0.748 | -0.885 | 28.920 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | GLY | 0 | 0.058 | 0.025 | 32.100 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | GLY | 0 | 0.008 | 0.002 | 34.034 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | GLN | 0 | 0.021 | 0.005 | 36.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | GLY | 0 | 0.026 | 0.020 | 35.830 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | LEU | 0 | -0.061 | -0.032 | 36.557 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | LEU | 0 | -0.068 | -0.014 | 39.083 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | ARG | 1 | 0.913 | 0.967 | 39.824 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |