![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5JY3Z
Calculation Name: 3G7K-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3G7K
Chain ID: C
UniProt ID: Q0QLE6
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 224 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2432098.496513 |
---|---|
FMO2-HF: Nuclear repulsion | 2348099.030979 |
FMO2-HF: Total energy | -83999.465534 |
FMO2-MP2: Total energy | -84241.805349 |
3D Structure
Ligand structure
![ligand structure](./data_download/5JY3Z/ligand_interaction/5JY3Z_ligand.png)
Ligand Interaction
![ligand interaction](./data_download/5JY3Z/ligand_interaction/5JY3Z_ligand_interaction.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(C:2:SER)
Summations of interaction energy for
fragment #1(C:2:SER)
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. |
-0.108 | 2.591 | 0.284 | -1.296 | -1.689 | 0.003 |
Interaction energy analysis for fragmet #1(C:2:SER)
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 | C | 4 | GLN | 0 | -0.033 | -0.018 | 3.695 | -1.785 | 0.238 | -0.005 | -1.022 | -0.996 | 0.002 |
4 | C | 5 | MET | 0 | -0.067 | -0.035 | 4.476 | 2.656 | 2.825 | 0.000 | -0.030 | -0.140 | 0.000 |
5 | C | 6 | ARG | 1 | 0.946 | 0.975 | 6.284 | -2.661 | -2.661 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 7 | ILE | 0 | 0.015 | 0.015 | 9.625 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 8 | PRO | 0 | 0.001 | 0.019 | 13.288 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 9 | CYS | 0 | -0.019 | -0.001 | 16.164 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 10 | VAL | 0 | 0.030 | 0.020 | 18.653 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 11 | ILE | 0 | -0.002 | 0.016 | 20.678 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 12 | MET | 0 | -0.030 | -0.015 | 24.065 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 13 | ARG | 1 | 0.868 | 0.957 | 27.844 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 14 | ALA | 0 | 0.028 | 0.019 | 31.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 15 | GLY | 0 | 0.044 | 0.007 | 33.066 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 16 | THR | 0 | -0.091 | -0.069 | 35.891 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 17 | SER | 0 | -0.037 | -0.017 | 32.051 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 18 | LYS | 1 | 0.956 | 0.972 | 26.830 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 19 | GLY | 0 | 0.002 | 0.007 | 27.404 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 20 | ILE | 0 | 0.005 | 0.005 | 20.648 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 21 | PHE | 0 | -0.001 | -0.015 | 23.449 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 22 | LEU | 0 | 0.007 | -0.002 | 18.520 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 23 | LYS | 1 | 0.968 | 0.998 | 21.200 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 24 | GLY | 0 | 0.001 | -0.008 | 20.982 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 25 | ASN | 0 | -0.048 | -0.043 | 20.451 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 26 | ASP | -1 | -0.896 | -0.938 | 16.859 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 27 | LEU | 0 | -0.032 | -0.020 | 15.999 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 28 | PRO | 0 | -0.031 | -0.010 | 15.412 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 29 | ALA | 0 | 0.028 | 0.013 | 17.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 30 | ASP | -1 | -0.892 | -0.954 | 19.806 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 31 | GLN | 0 | 0.071 | 0.012 | 20.759 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 32 | GLU | -1 | -0.883 | -0.915 | 21.073 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 33 | LEU | 0 | -0.026 | -0.017 | 14.496 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 34 | ARG | 1 | 0.873 | 0.928 | 17.672 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 35 | ASP | -1 | -0.801 | -0.902 | 19.614 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 36 | LYS | 1 | 0.871 | 0.934 | 16.692 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 37 | VAL | 0 | -0.016 | -0.009 | 13.812 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 38 | ILE | 0 | 0.037 | 0.020 | 16.319 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 39 | LEU | 0 | -0.011 | -0.003 | 19.355 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 40 | ARG | 1 | 0.909 | 0.959 | 14.266 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 41 | ILE | 0 | 0.009 | 0.023 | 15.727 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 42 | PHE | 0 | -0.009 | -0.013 | 17.071 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 43 | GLY | 0 | 0.016 | 0.032 | 19.084 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 44 | SER | 0 | -0.066 | -0.058 | 19.980 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 45 | PRO | 0 | -0.063 | -0.031 | 20.922 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 46 | ASP | -1 | -0.823 | -0.941 | 23.262 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 47 | VAL | 0 | -0.025 | -0.016 | 25.173 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 48 | ARG | 1 | 0.894 | 0.919 | 25.277 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 49 | GLN | 0 | -0.030 | -0.008 | 22.964 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 50 | ILE | 0 | -0.025 | -0.006 | 20.413 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 51 | ASP | -1 | -0.960 | -0.979 | 15.664 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 52 | GLY | 0 | -0.004 | -0.014 | 16.959 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 53 | LEU | 0 | -0.054 | -0.042 | 17.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 54 | ALA | 0 | -0.071 | -0.007 | 20.017 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 55 | GLY | 0 | 0.000 | -0.004 | 23.537 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 56 | ALA | 0 | 0.006 | 0.006 | 26.202 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 57 | ASP | -1 | -0.843 | -0.899 | 27.971 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 58 | PRO | 0 | 0.054 | 0.012 | 30.120 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 59 | LEU | 0 | -0.074 | -0.056 | 31.632 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 60 | THR | 0 | -0.099 | -0.064 | 27.800 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 61 | SER | 0 | 0.067 | 0.026 | 26.157 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 62 | LYS | 1 | 0.860 | 0.941 | 27.188 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 63 | LEU | 0 | 0.003 | 0.001 | 22.551 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 64 | ALA | 0 | -0.005 | 0.001 | 25.772 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 65 | ILE | 0 | -0.012 | -0.004 | 23.351 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 66 | ILE | 0 | -0.015 | -0.011 | 25.332 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 67 | GLY | 0 | 0.019 | 0.002 | 25.621 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 68 | PRO | 0 | 0.006 | -0.005 | 26.868 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 69 | SER | 0 | 0.006 | 0.008 | 30.098 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 70 | THR | 0 | -0.053 | -0.019 | 32.925 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 71 | HIS | 0 | -0.007 | -0.002 | 34.749 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 72 | PRO | 0 | -0.045 | -0.031 | 38.286 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 73 | ASP | -1 | -0.885 | -0.932 | 40.785 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 74 | ALA | 0 | -0.068 | -0.034 | 37.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 75 | ASP | -1 | -0.837 | -0.912 | 36.150 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 76 | VAL | 0 | -0.105 | -0.067 | 30.998 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 77 | ASP | -1 | -0.726 | -0.832 | 30.824 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 78 | TYR | 0 | -0.025 | -0.029 | 30.167 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 79 | THR | 0 | -0.020 | -0.008 | 27.867 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 80 | PHE | 0 | -0.013 | -0.007 | 28.464 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 81 | ALA | 0 | 0.040 | 0.019 | 26.759 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 82 | GLN | 0 | 0.004 | 0.016 | 28.542 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 83 | VAL | 0 | -0.005 | 0.004 | 23.477 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 84 | SER | 0 | 0.010 | 0.033 | 26.873 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 85 | ILE | 0 | 0.041 | 0.066 | 26.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 86 | THR | 0 | 0.005 | -0.009 | 26.514 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 87 | ASP | -1 | -0.893 | -0.938 | 28.208 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 88 | ALA | 0 | -0.044 | -0.020 | 24.122 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 89 | VAL | 0 | -0.015 | -0.022 | 25.456 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 90 | VAL | 0 | 0.006 | -0.001 | 23.368 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 91 | ASP | -1 | -0.861 | -0.927 | 26.715 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 92 | TYR | 0 | -0.039 | -0.026 | 24.735 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 93 | ASN | 0 | -0.016 | -0.007 | 31.233 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 94 | GLY | 0 | 0.028 | 0.018 | 34.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 95 | ASN | 0 | 0.021 | 0.006 | 34.967 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 96 | CYS | 0 | -0.034 | -0.008 | 33.960 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 97 | GLY | 0 | 0.076 | 0.030 | 35.792 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 98 | ASN | 0 | 0.021 | 0.008 | 35.753 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 99 | ILE | 0 | 0.070 | 0.027 | 30.406 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 100 | SER | 0 | -0.005 | -0.007 | 32.632 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 101 | ALA | 0 | 0.013 | -0.016 | 34.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 102 | GLY | 0 | 0.001 | 0.009 | 31.530 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 103 | VAL | 0 | -0.020 | -0.006 | 31.136 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 104 | GLY | 0 | 0.062 | 0.041 | 32.042 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 105 | PRO | 0 | 0.028 | -0.001 | 32.523 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 106 | PHE | 0 | 0.004 | -0.001 | 24.440 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 107 | ALA | 0 | 0.020 | 0.002 | 29.217 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 108 | ILE | 0 | -0.006 | 0.006 | 31.215 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 109 | ASP | -1 | -0.841 | -0.924 | 28.931 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 110 | GLU | -1 | -0.923 | -0.970 | 24.516 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 111 | SER | 0 | -0.117 | -0.053 | 27.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 112 | PHE | 0 | -0.032 | -0.016 | 26.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 113 | VAL | 0 | 0.008 | 0.008 | 31.401 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 114 | LYS | 1 | 0.937 | 0.968 | 34.615 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 115 | ALA | 0 | 0.028 | 0.021 | 36.326 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 116 | VAL | 0 | -0.084 | -0.045 | 37.852 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 117 | GLU | -1 | -0.831 | -0.944 | 41.195 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 118 | PRO | 0 | -0.077 | -0.040 | 43.073 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 119 | MET | 0 | 0.006 | 0.020 | 43.069 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 120 | THR | 0 | 0.019 | 0.020 | 38.397 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 121 | ARG | 1 | 0.893 | 0.958 | 41.027 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 122 | VAL | 0 | -0.001 | 0.000 | 35.744 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 123 | CYS | 0 | -0.074 | -0.024 | 39.104 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 124 | ILE | 0 | -0.002 | -0.005 | 34.672 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 125 | HIS | 0 | 0.019 | -0.001 | 34.946 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 126 | ASN | 0 | -0.075 | -0.050 | 34.009 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 127 | THR | 0 | 0.053 | 0.009 | 31.051 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 128 | ASN | 0 | -0.080 | -0.046 | 31.531 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 129 | THR | 0 | -0.052 | 0.002 | 34.835 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 130 | GLY | 0 | 0.020 | 0.015 | 37.539 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 131 | LYS | 1 | 0.885 | 0.938 | 39.021 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 132 | LEU | 0 | 0.046 | 0.017 | 39.244 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 133 | LEU | 0 | -0.063 | -0.031 | 37.223 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 134 | TYR | 0 | 0.004 | 0.004 | 40.415 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 135 | ALA | 0 | 0.041 | 0.031 | 38.670 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 136 | GLU | -1 | -0.939 | -0.973 | 40.588 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 137 | VAL | 0 | -0.014 | -0.021 | 36.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 138 | GLU | -1 | -0.823 | -0.913 | 40.170 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 139 | VAL | 0 | -0.087 | -0.038 | 37.285 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 140 | GLU | -1 | -0.910 | -0.963 | 38.088 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 141 | ASP | -1 | -0.882 | -0.926 | 36.693 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 142 | GLY | 0 | -0.100 | -0.062 | 35.245 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 143 | LYS | 1 | 0.901 | 0.954 | 29.316 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 144 | ALA | 0 | 0.011 | 0.005 | 33.595 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 145 | LYS | 1 | 0.902 | 0.962 | 35.149 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 146 | VAL | 0 | 0.008 | -0.002 | 33.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 147 | SER | 0 | -0.044 | -0.034 | 36.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 148 | GLY | 0 | 0.082 | 0.035 | 39.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 149 | ASP | -1 | -0.940 | -0.976 | 43.347 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 150 | CYS | 0 | -0.045 | 0.006 | 43.488 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 151 | LYS | 1 | 0.933 | 0.969 | 42.854 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 152 | ILE | 0 | -0.001 | 0.000 | 38.800 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 153 | ASP | -1 | -0.837 | -0.919 | 42.416 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 154 | GLY | 0 | 0.000 | -0.012 | 40.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 155 | VAL | 0 | -0.030 | -0.015 | 36.742 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 156 | PRO | 0 | -0.053 | -0.031 | 37.458 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 157 | GLY | 0 | 0.004 | 0.008 | 39.241 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 158 | THR | 0 | -0.023 | 0.002 | 41.550 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 159 | ASN | 0 | -0.041 | -0.036 | 37.465 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 160 | ALA | 0 | 0.033 | 0.021 | 39.443 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 161 | PRO | 0 | -0.055 | -0.023 | 40.326 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 162 | GLU | -1 | -0.821 | -0.912 | 37.465 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 163 | LEU | 0 | -0.054 | -0.015 | 41.525 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 164 | MET | 0 | -0.010 | 0.011 | 37.839 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 165 | ASP | -1 | -0.861 | -0.958 | 42.573 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 166 | PHE | 0 | -0.019 | -0.019 | 39.981 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 167 | SER | 0 | -0.020 | 0.009 | 44.833 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 168 | ASP | -1 | -0.871 | -0.924 | 45.110 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 169 | THR | 0 | -0.051 | -0.052 | 42.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 170 | ALA | 0 | -0.033 | -0.012 | 44.780 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 171 | GLY | 0 | -0.027 | -0.014 | 47.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 172 | ALA | 0 | -0.033 | -0.021 | 43.305 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 173 | ALA | 0 | 0.031 | 0.025 | 42.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 174 | THR | 0 | -0.029 | -0.022 | 44.191 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 175 | GLY | 0 | 0.029 | 0.023 | 47.664 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 176 | LYS | 1 | 0.877 | 0.920 | 48.813 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 177 | VAL | 0 | 0.033 | 0.046 | 50.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 333 | ASP | -1 | -0.876 | -0.943 | 56.040 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 334 | THR | 0 | -0.085 | -0.047 | 52.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 335 | VAL | 0 | -0.038 | -0.013 | 53.157 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 336 | ARG | 1 | 0.928 | 0.957 | 52.510 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 337 | ILE | 0 | 0.058 | 0.021 | 48.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 338 | GLY | 0 | -0.018 | 0.006 | 50.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 339 | HIS | 0 | 0.013 | 0.004 | 42.809 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 340 | PRO | 0 | 0.022 | -0.013 | 43.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 341 | ALA | 0 | -0.008 | 0.009 | 42.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 342 | GLY | 0 | -0.029 | -0.005 | 44.723 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 343 | VAL | 0 | -0.059 | -0.047 | 47.574 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 344 | ILE | 0 | -0.033 | -0.020 | 44.408 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 345 | PRO | 0 | -0.022 | 0.004 | 48.189 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 346 | VAL | 0 | 0.001 | -0.003 | 47.647 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 347 | VAL | 0 | -0.009 | -0.012 | 50.035 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 348 | SER | 0 | 0.007 | 0.001 | 52.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 349 | ILE | 0 | 0.052 | 0.021 | 53.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 350 | VAL | 0 | -0.032 | -0.011 | 55.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 351 | LYS | 1 | 0.841 | 0.900 | 57.602 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 352 | ASP | -1 | -0.912 | -0.959 | 59.403 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 353 | GLY | 0 | 0.042 | 0.030 | 56.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 354 | LYS | 1 | 0.819 | 0.901 | 54.232 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 355 | VAL | 0 | 0.016 | 0.007 | 50.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 356 | GLU | -1 | -0.852 | -0.891 | 52.375 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 357 | LYS | 1 | 1.031 | 0.987 | 50.581 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 358 | ALA | 0 | 0.009 | 0.015 | 47.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 359 | ALA | 0 | 0.022 | 0.028 | 46.663 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 360 | LEU | 0 | -0.014 | -0.009 | 43.020 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 361 | ILE | 0 | 0.039 | 0.033 | 43.929 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 362 | ARG | 1 | 0.833 | 0.908 | 38.941 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 363 | THR | 0 | 0.094 | 0.041 | 37.690 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 364 | ALA | 0 | 0.014 | 0.009 | 33.297 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | C | 365 | ARG | 1 | 0.973 | 0.991 | 29.947 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | C | 366 | ARG | 1 | 0.912 | 0.962 | 24.713 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | C | 367 | ILE | 0 | -0.127 | -0.057 | 25.308 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | C | 368 | MET | 0 | -0.009 | -0.015 | 18.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | C | 369 | GLU | -1 | -0.839 | -0.908 | 20.890 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | C | 370 | GLY | 0 | 0.011 | 0.005 | 17.192 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | C | 371 | TYR | 0 | -0.029 | -0.032 | 12.247 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | C | 372 | VAL | 0 | 0.026 | 0.022 | 13.431 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | C | 373 | TYR | 0 | -0.041 | -0.032 | 6.939 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | C | 374 | VAL | 0 | 0.060 | 0.035 | 9.486 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | C | 375 | GLU | -1 | -0.847 | -0.937 | 8.371 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | C | 376 | LYS | 1 | 0.918 | 0.953 | 2.680 | 0.479 | 0.986 | 0.289 | -0.244 | -0.553 | 0.001 |
221 | C | 377 | ALA | 0 | 0.033 | 0.021 | 8.373 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | C | 378 | LYS | 1 | 0.880 | 0.951 | 10.499 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | C | 379 | LEU | 0 | -0.020 | -0.012 | 10.881 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | C | 380 | VAL | 0 | -0.029 | 0.004 | 13.706 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |