FMODB ID: 7G38K
Calculation Name: 3WVZ-A-Xray321
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3WVZ
Chain ID: A
UniProt ID: Q53FT3
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 200 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1866167.496999 |
---|---|
FMO2-HF: Nuclear repulsion | 1789050.38563 |
FMO2-HF: Total energy | -77117.111369 |
FMO2-MP2: Total energy | -77338.659093 |
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:-3:ALA )
Summations of interaction energy for
fragment #1(A:-3: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. |
-8.528 | -3.882 | 0.552 | -2.505 | -2.692 | 0.006 |
Interaction energy analysis for fragmet #1(A:-3: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 | -1 | GLY | 0 | -0.017 | 0.001 | 2.840 | -5.328 | -2.195 | 0.264 | -1.786 | -1.611 | 0.011 |
4 | A | 0 | SER | 0 | 0.016 | -0.001 | 4.454 | 0.031 | 0.115 | 0.000 | -0.020 | -0.065 | 0.000 |
5 | A | 1 | MET | 0 | 0.005 | 0.026 | 7.432 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 2 | PHE | 0 | -0.004 | -0.012 | 8.664 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 3 | GLY | 0 | 0.035 | 0.012 | 12.367 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 4 | CYS | 0 | -0.053 | -0.016 | 15.705 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 5 | LEU | 0 | 0.011 | 0.005 | 18.472 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 6 | VAL | 0 | 0.062 | 0.035 | 22.128 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 7 | ALA | 0 | 0.009 | -0.004 | 25.320 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 8 | GLY | 0 | 0.015 | 0.007 | 28.482 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 9 | ARG | 1 | 0.825 | 0.915 | 25.368 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 10 | LEU | 0 | 0.015 | 0.000 | 22.920 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 11 | VAL | 0 | -0.035 | -0.012 | 18.410 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 12 | GLN | 0 | -0.024 | -0.012 | 17.269 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 13 | THR | 0 | 0.020 | -0.013 | 13.571 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 14 | ALA | 0 | -0.017 | -0.003 | 11.876 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 15 | ALA | 0 | -0.008 | 0.010 | 10.883 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 16 | GLN | 0 | 0.026 | 0.009 | 10.698 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 17 | GLN | 0 | -0.033 | -0.022 | 4.482 | -0.390 | -0.336 | 0.000 | -0.011 | -0.042 | 0.000 |
22 | A | 18 | VAL | 0 | -0.040 | -0.015 | 8.786 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 19 | ALA | 0 | 0.015 | -0.001 | 8.171 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 20 | GLU | -1 | -0.962 | -0.970 | 2.794 | -1.549 | -0.852 | 0.263 | -0.291 | -0.668 | -0.002 |
25 | A | 21 | ASP | -1 | -0.868 | -0.935 | 3.441 | 0.140 | 0.818 | 0.025 | -0.397 | -0.306 | -0.003 |
26 | A | 22 | LYS | 1 | 0.859 | 0.938 | 6.086 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 23 | PHE | 0 | -0.006 | -0.006 | 5.231 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 24 | VAL | 0 | 0.021 | 0.006 | 10.391 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 25 | PHE | 0 | -0.026 | -0.010 | 13.495 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 26 | ASP | -1 | -0.793 | -0.899 | 16.632 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 27 | LEU | 0 | -0.086 | -0.055 | 19.849 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 28 | PRO | 0 | 0.036 | 0.012 | 22.806 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 29 | ASP | -1 | -0.845 | -0.909 | 25.928 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 30 | TYR | 0 | 0.049 | -0.003 | 26.819 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 31 | GLU | -1 | -0.885 | -0.953 | 28.552 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 32 | SER | 0 | -0.122 | -0.046 | 31.310 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 33 | ILE | 0 | -0.014 | 0.002 | 26.088 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 34 | ASN | 0 | 0.016 | 0.002 | 29.927 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 35 | HIS | 0 | -0.026 | -0.025 | 27.761 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 36 | VAL | 0 | 0.014 | 0.013 | 21.365 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 37 | VAL | 0 | -0.031 | -0.008 | 21.645 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 38 | VAL | 0 | 0.024 | 0.014 | 16.242 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 39 | PHE | 0 | -0.014 | -0.025 | 16.989 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 40 | MET | 0 | -0.013 | 0.013 | 11.968 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 41 | LEU | 0 | -0.047 | -0.024 | 11.533 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 42 | GLY | 0 | -0.015 | -0.001 | 13.969 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 43 | THR | 0 | -0.041 | -0.017 | 9.816 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 44 | ILE | 0 | 0.018 | 0.006 | 6.820 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 45 | PRO | 0 | -0.022 | -0.011 | 10.577 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 46 | PHE | 0 | 0.007 | -0.009 | 9.693 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 47 | PRO | 0 | 0.031 | 0.004 | 7.032 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 48 | GLU | -1 | -0.917 | -0.964 | 9.876 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 49 | GLY | 0 | 0.023 | 0.015 | 12.862 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 50 | MET | 0 | -0.046 | -0.014 | 8.860 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 51 | GLY | 0 | -0.002 | -0.016 | 12.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 52 | GLY | 0 | 0.024 | 0.018 | 12.244 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 53 | SER | 0 | 0.010 | -0.004 | 13.500 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 54 | VAL | 0 | -0.014 | -0.010 | 15.055 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 55 | TYR | 0 | 0.019 | 0.005 | 16.305 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 56 | PHE | 0 | 0.026 | 0.005 | 19.027 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 57 | SER | 0 | 0.057 | 0.065 | 21.144 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 58 | TYR | 0 | -0.078 | -0.035 | 23.037 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 59 | PRO | 0 | 0.040 | 0.011 | 26.559 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 60 | ASP | -1 | -1.016 | -0.935 | 29.479 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 61 | SER | 0 | 0.025 | -0.050 | 31.941 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 62 | ASN | 0 | 0.036 | -0.014 | 29.198 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 63 | GLY | 0 | 0.101 | 0.061 | 26.407 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 64 | MET | 0 | -0.021 | -0.049 | 23.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 65 | PRO | 0 | 0.154 | 0.040 | 21.321 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 66 | VAL | 0 | -0.150 | -0.004 | 22.061 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 67 | TRP | 0 | 0.032 | -0.005 | 17.614 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 68 | GLN | 0 | 0.101 | 0.079 | 22.051 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 69 | LEU | 0 | -0.049 | -0.021 | 19.461 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 70 | LEU | 0 | -0.033 | -0.019 | 21.183 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 71 | GLY | 0 | 0.007 | -0.005 | 20.908 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 72 | PHE | 0 | 0.013 | 0.013 | 18.118 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 73 | VAL | 0 | -0.017 | 0.010 | 14.500 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 74 | THR | 0 | 0.038 | 0.008 | 15.648 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 75 | ASN | 0 | 0.092 | 0.030 | 13.457 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 76 | GLY | 0 | -0.021 | 0.009 | 16.746 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 77 | LYS | 1 | 0.848 | 0.919 | 19.403 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 78 | PRO | 0 | 0.052 | 0.034 | 17.196 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 79 | SER | 0 | -0.009 | -0.006 | 17.462 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 80 | ALA | 0 | -0.014 | -0.008 | 19.926 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 81 | ILE | 0 | 0.003 | 0.007 | 22.093 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 82 | PHE | 0 | 0.006 | 0.003 | 20.080 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 83 | LYS | 1 | 0.902 | 0.945 | 25.410 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 84 | ILE | 0 | 0.016 | 0.005 | 24.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 85 | SER | 0 | -0.030 | -0.002 | 27.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 86 | GLY | 0 | -0.015 | -0.015 | 31.420 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 87 | LEU | 0 | -0.051 | -0.013 | 27.056 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 88 | LYS | 1 | 0.971 | 0.983 | 31.347 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 89 | SER | 0 | 0.015 | -0.051 | 30.638 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 90 | GLY | 0 | -0.032 | -0.019 | 29.962 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 91 | GLU | -1 | -0.937 | -0.964 | 30.143 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 92 | GLY | 0 | -0.006 | -0.002 | 26.553 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 93 | SER | 0 | -0.037 | -0.012 | 22.663 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 94 | GLN | 0 | 0.036 | 0.020 | 22.905 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 95 | HIS | 0 | -0.024 | -0.008 | 18.814 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 96 | PRO | 0 | 0.040 | 0.027 | 14.425 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 97 | PHE | 0 | -0.033 | -0.019 | 12.662 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 98 | GLY | 0 | 0.033 | 0.020 | 15.227 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 99 | ALA | 0 | -0.026 | -0.004 | 14.405 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 100 | MET | 0 | 0.012 | -0.009 | 15.993 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 101 | ASN | 0 | -0.049 | -0.020 | 15.845 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 102 | ILE | 0 | 0.060 | 0.034 | 15.949 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 103 | VAL | 0 | -0.024 | -0.016 | 18.750 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 104 | ARG | 1 | 0.758 | 0.894 | 21.497 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 105 | THR | 0 | -0.007 | -0.016 | 24.009 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 106 | PRO | 0 | 0.027 | -0.009 | 27.326 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 107 | SER | 0 | 0.066 | 0.042 | 29.726 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 108 | VAL | 0 | -0.036 | 0.001 | 23.175 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 109 | ALA | 0 | -0.028 | -0.006 | 24.086 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 110 | GLN | 0 | 0.037 | 0.037 | 18.560 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 111 | ILE | 0 | -0.024 | -0.001 | 16.587 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 112 | GLY | 0 | 0.018 | 0.011 | 14.886 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 113 | ILE | 0 | -0.055 | -0.027 | 11.579 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 114 | SER | 0 | 0.011 | 0.007 | 10.753 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 115 | VAL | 0 | -0.022 | -0.017 | 7.033 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 116 | GLU | -1 | -0.894 | -0.951 | 9.922 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 117 | LEU | 0 | 0.044 | 0.015 | 12.799 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 118 | LEU | 0 | 0.008 | -0.017 | 14.942 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 119 | ASP | -1 | -0.904 | -0.946 | 17.496 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 120 | SER | 0 | -0.047 | -0.034 | 17.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 121 | MET | 0 | -0.055 | -0.004 | 15.998 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 122 | ALA | 0 | -0.033 | -0.006 | 19.316 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 123 | GLN | 0 | -0.039 | -0.018 | 22.268 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 124 | GLN | 0 | -0.019 | -0.002 | 18.711 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 125 | THR | 0 | -0.028 | -0.029 | 23.270 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 126 | PRO | 0 | -0.040 | -0.019 | 23.413 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 127 | VAL | 0 | 0.009 | 0.023 | 25.329 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 128 | GLY | 0 | 0.030 | 0.019 | 28.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 129 | ASN | 0 | -0.081 | -0.061 | 30.685 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 130 | ALA | 0 | 0.073 | 0.057 | 25.793 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 131 | ALA | 0 | 0.022 | 0.014 | 26.842 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 132 | VAL | 0 | -0.050 | -0.020 | 27.744 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 133 | SER | 0 | 0.023 | -0.003 | 29.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 134 | SER | 0 | 0.002 | 0.003 | 32.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 135 | VAL | 0 | 0.036 | 0.004 | 34.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 136 | ASP | -1 | -0.885 | -0.948 | 36.233 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 137 | SER | 0 | -0.013 | 0.000 | 36.459 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 138 | PHE | 0 | 0.021 | 0.002 | 38.350 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 139 | THR | 0 | 0.038 | 0.018 | 41.208 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 140 | GLN | 0 | 0.014 | 0.013 | 38.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 141 | PHE | 0 | -0.013 | -0.007 | 42.542 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 142 | THR | 0 | -0.003 | -0.007 | 44.492 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 143 | GLN | 0 | 0.017 | 0.003 | 44.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 144 | LYS | 1 | 0.967 | 0.989 | 42.893 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 145 | MET | 0 | -0.025 | -0.007 | 47.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 146 | LEU | 0 | -0.023 | 0.008 | 50.275 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 147 | ASP | -1 | -0.829 | -0.903 | 50.159 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 148 | ASN | 0 | -0.101 | -0.044 | 50.877 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 149 | PHE | 0 | 0.033 | 0.013 | 52.991 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 150 | TYR | 0 | 0.043 | 0.027 | 55.820 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 151 | ASN | 0 | -0.008 | -0.004 | 53.823 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 152 | PHE | 0 | 0.006 | 0.014 | 56.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 153 | ALA | 0 | 0.003 | 0.000 | 58.655 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 154 | SER | 0 | -0.039 | -0.041 | 60.573 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 155 | SER | 0 | -0.103 | -0.043 | 60.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 156 | PHE | 0 | -0.009 | -0.006 | 61.700 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 157 | ALA | 0 | -0.060 | -0.013 | 65.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 158 | VAL | 0 | 0.030 | 0.014 | 67.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 159 | SER | 0 | -0.051 | -0.034 | 71.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 160 | GLN | 0 | 0.064 | -0.010 | 74.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 161 | ALA | 0 | -0.018 | -0.005 | 77.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 162 | GLN | 0 | -0.022 | 0.002 | 72.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 163 | MET | 0 | -0.028 | 0.012 | 74.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 164 | THR | 0 | 0.019 | 0.018 | 75.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 165 | PRO | 0 | -0.045 | -0.037 | 77.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 166 | SER | 0 | 0.007 | 0.002 | 75.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 167 | PRO | 0 | -0.004 | -0.004 | 77.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 168 | SER | 0 | -0.004 | -0.004 | 76.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 169 | GLU | -1 | -0.920 | -0.940 | 71.604 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 170 | MET | 0 | -0.043 | -0.017 | 72.241 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 171 | PHE | 0 | 0.047 | 0.018 | 71.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 172 | ILE | 0 | -0.022 | -0.013 | 66.664 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 173 | PRO | 0 | 0.009 | 0.006 | 69.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 174 | ALA | 0 | 0.112 | 0.039 | 66.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 175 | ASN | 0 | 0.006 | -0.005 | 66.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 176 | VAL | 0 | -0.001 | 0.004 | 66.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 177 | VAL | 0 | 0.022 | 0.009 | 62.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 178 | LEU | 0 | 0.027 | 0.024 | 60.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 179 | LYS | 1 | 0.959 | 0.985 | 61.430 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 180 | TRP | 0 | -0.040 | -0.020 | 56.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 181 | TYR | 0 | -0.014 | -0.028 | 53.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 182 | GLU | -1 | -0.865 | -0.935 | 56.875 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 183 | ASN | 0 | -0.047 | -0.030 | 57.163 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 184 | PHE | 0 | -0.011 | 0.001 | 52.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 185 | GLN | 0 | 0.041 | 0.014 | 52.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 186 | ARG | 1 | 0.894 | 0.943 | 52.242 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 187 | ARG | 1 | 0.932 | 0.956 | 53.145 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 188 | LEU | 0 | 0.006 | -0.008 | 48.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 189 | ALA | 0 | -0.018 | -0.002 | 48.229 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 190 | GLN | 0 | -0.049 | -0.026 | 48.464 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 191 | ASN | 0 | -0.007 | -0.004 | 48.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 192 | PRO | 0 | 0.059 | 0.034 | 44.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 193 | LEU | 0 | 0.003 | 0.002 | 44.356 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 194 | PHE | 0 | -0.073 | -0.022 | 48.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 195 | TRP | 0 | -0.086 | -0.028 | 47.314 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 196 | NME | 0 | 0.038 | 0.020 | 52.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |