FMODB ID: V5RL1
Calculation Name: 3Q0X-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3Q0X
Chain ID: A
UniProt ID: A9CQL4
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 206 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2067949.065772 |
---|---|
FMO2-HF: Nuclear repulsion | 1985998.619685 |
FMO2-HF: Total energy | -81950.446087 |
FMO2-MP2: Total energy | -82192.383187 |
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:16:PHE)
Summations of interaction energy for
fragment #1(A:16:PHE)
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. |
-27.161 | -9.065 | 13.477 | -8.95 | -22.623 | -0.03 |
Interaction energy analysis for fragmet #1(A:16:PHE)
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 | 18 | LEU | 0 | 0.027 | 0.006 | 2.473 | -1.365 | 1.851 | 1.627 | -1.300 | -3.544 | 0.008 |
4 | A | 19 | SER | 0 | -0.054 | -0.018 | 5.041 | -0.463 | -0.216 | -0.001 | -0.025 | -0.222 | 0.000 |
5 | A | 20 | THR | 0 | -0.049 | -0.044 | 6.953 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 21 | ALA | 0 | -0.050 | -0.001 | 3.516 | -0.778 | -0.181 | 0.042 | -0.178 | -0.461 | 0.001 |
7 | A | 22 | THR | 0 | 0.024 | 0.014 | 4.399 | -0.183 | -0.068 | -0.001 | -0.009 | -0.104 | 0.000 |
8 | A | 23 | THR | 0 | -0.033 | -0.020 | 5.583 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 24 | LEU | 0 | -0.032 | -0.018 | 7.402 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 25 | PHE | 0 | 0.046 | 0.012 | 9.498 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 26 | TRP | 0 | 0.002 | -0.022 | 10.266 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 27 | ARG | 1 | 0.956 | 0.992 | 12.706 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 28 | PRO | 0 | -0.006 | 0.003 | 15.812 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 29 | VAL | 0 | -0.010 | 0.004 | 17.024 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 30 | PRO | 0 | 0.058 | 0.048 | 19.638 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 31 | VAL | 0 | -0.062 | -0.042 | 18.714 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 32 | HIS | 0 | -0.007 | -0.002 | 22.160 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 33 | VAL | 0 | -0.026 | -0.018 | 21.975 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 34 | LYS | 1 | 0.843 | 0.895 | 24.004 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 35 | GLN | 0 | 0.035 | 0.022 | 24.481 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 36 | GLN | 0 | -0.017 | -0.009 | 26.431 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 37 | ASP | -1 | -0.920 | -0.966 | 28.714 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 38 | ARG | 1 | 0.834 | 0.935 | 23.823 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 39 | GLU | -1 | -0.892 | -0.940 | 30.681 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 40 | ASP | -1 | -0.842 | -0.897 | 28.782 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 41 | VAL | 0 | -0.026 | -0.024 | 26.014 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 42 | LEU | 0 | -0.041 | -0.006 | 25.348 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 43 | GLU | -1 | -0.886 | -0.954 | 22.640 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 44 | GLU | -1 | -0.865 | -0.942 | 21.105 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 45 | LEU | 0 | -0.034 | -0.019 | 16.965 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 46 | THR | 0 | -0.045 | -0.025 | 12.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 47 | PHE | 0 | 0.020 | 0.012 | 12.316 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 48 | ARG | 1 | 0.801 | 0.872 | 7.517 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 49 | ILE | 0 | -0.012 | 0.001 | 7.303 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 50 | LEU | 0 | 0.014 | 0.009 | 2.718 | -1.006 | -0.097 | 0.215 | -0.204 | -0.920 | -0.001 |
36 | A | 51 | THR | 0 | 0.001 | -0.007 | 3.293 | -0.753 | 0.231 | 0.080 | -0.292 | -0.772 | -0.002 |
37 | A | 52 | GLY | 0 | 0.039 | 0.008 | 2.290 | -0.186 | 0.371 | 2.134 | -0.796 | -1.895 | -0.002 |
38 | A | 53 | VAL | 0 | 0.022 | 0.020 | 2.872 | 0.170 | -0.446 | 0.243 | 1.493 | -1.120 | -0.002 |
39 | A | 54 | ALA | 0 | 0.044 | 0.035 | 2.169 | -4.136 | -1.934 | 4.705 | -3.578 | -3.328 | -0.027 |
40 | A | 55 | LYS | 1 | 0.852 | 0.925 | 3.201 | -4.881 | -3.839 | 0.093 | -0.192 | -0.942 | 0.006 |
41 | A | 56 | GLN | 0 | 0.026 | -0.002 | 4.139 | 0.778 | 1.167 | 0.004 | -0.058 | -0.336 | 0.000 |
42 | A | 57 | ASN | 0 | 0.057 | 0.028 | 6.622 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 58 | HIS | 0 | 0.023 | 0.011 | 6.902 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 59 | ASN | 0 | -0.039 | -0.026 | 8.460 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 60 | LEU | 0 | -0.022 | 0.010 | 6.571 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 61 | ARG | 1 | 0.939 | 0.980 | 5.073 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 62 | ILE | 0 | -0.025 | -0.013 | 2.263 | -2.471 | -0.318 | 3.057 | -1.204 | -4.006 | 0.004 |
48 | A | 63 | LEU | 0 | -0.013 | -0.001 | 2.943 | -2.473 | -1.023 | 0.282 | -0.803 | -0.929 | -0.008 |
49 | A | 64 | ARG | 1 | 0.849 | 0.916 | 2.970 | -1.487 | 0.793 | 0.610 | -0.715 | -2.175 | 0.005 |
50 | A | 65 | ILE | 0 | 0.003 | 0.001 | 5.137 | -0.562 | -0.473 | -0.001 | -0.007 | -0.080 | 0.000 |
51 | A | 66 | HIS | 0 | -0.024 | -0.020 | 4.548 | -0.060 | 0.061 | -0.001 | -0.002 | -0.119 | 0.000 |
52 | A | 67 | ILE | 0 | 0.028 | 0.024 | 9.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 68 | SER | 0 | 0.019 | -0.007 | 12.715 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 69 | SER | 0 | 0.045 | 0.021 | 14.444 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 70 | ASP | -1 | -0.889 | -0.942 | 17.565 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 71 | SER | 0 | -0.048 | -0.022 | 19.386 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 72 | ASP | -1 | -0.829 | -0.918 | 20.589 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 73 | LEU | 0 | -0.011 | -0.017 | 18.017 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 74 | PHE | 0 | -0.040 | -0.030 | 17.221 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 75 | PHE | 0 | -0.039 | 0.010 | 16.584 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 76 | LEU | 0 | -0.001 | -0.013 | 10.053 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 77 | HIS | 0 | 0.008 | 0.022 | 12.943 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 78 | THR | 0 | -0.060 | -0.017 | 8.236 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 79 | LEU | 0 | 0.037 | 0.026 | 8.877 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 80 | GLU | -1 | -0.880 | -0.955 | 2.799 | -5.841 | -3.480 | 0.389 | -1.080 | -1.670 | -0.012 |
66 | A | 81 | VAL | 0 | 0.032 | 0.038 | 7.297 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 82 | SER | 0 | 0.047 | 0.012 | 6.552 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 83 | GLU | -1 | -0.911 | -0.989 | 7.455 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 84 | GLU | -1 | -0.998 | -0.995 | 9.856 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 85 | ASP | -1 | -0.910 | -0.962 | 10.298 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 86 | PHE | 0 | 0.001 | 0.007 | 11.542 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 87 | GLN | 0 | -0.023 | -0.023 | 13.223 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 88 | SER | 0 | 0.008 | 0.008 | 16.186 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 89 | LEU | 0 | 0.027 | 0.019 | 12.983 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 90 | LYS | 1 | 0.812 | 0.897 | 16.702 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 91 | ASN | 0 | 0.026 | 0.011 | 18.311 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 92 | ASP | -1 | -0.892 | -0.933 | 19.677 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 93 | GLN | 0 | -0.092 | -0.075 | 19.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 94 | GLY | 0 | 0.016 | 0.027 | 22.042 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 95 | ILE | 0 | -0.092 | -0.037 | 16.836 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 96 | LEU | 0 | 0.046 | 0.017 | 20.432 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 97 | VAL | 0 | -0.010 | 0.002 | 16.877 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 98 | ASP | -1 | -0.792 | -0.873 | 15.073 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 99 | PHE | 0 | 0.034 | 0.012 | 6.446 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 100 | ALA | 0 | 0.019 | 0.002 | 11.127 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 101 | SER | 0 | -0.037 | -0.048 | 12.173 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 102 | PHE | 0 | -0.051 | -0.015 | 11.095 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 103 | PRO | 0 | 0.036 | 0.011 | 9.375 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 104 | GLY | 0 | 0.053 | 0.030 | 11.508 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 105 | LYS | 1 | 0.896 | 0.956 | 14.783 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 106 | ILE | 0 | -0.009 | -0.011 | 12.644 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 107 | ILE | 0 | -0.001 | 0.003 | 11.690 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 108 | SER | 0 | 0.017 | 0.020 | 15.357 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 109 | LEU | 0 | -0.056 | -0.028 | 18.363 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 110 | LEU | 0 | 0.031 | 0.006 | 14.087 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 111 | GLU | -1 | -0.927 | -0.966 | 18.310 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 112 | LYS | 1 | 0.897 | 0.960 | 20.474 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 113 | CYS | 0 | -0.070 | -0.034 | 21.280 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 114 | ILE | 0 | -0.030 | -0.018 | 18.671 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 115 | LEU | 0 | -0.046 | -0.025 | 22.941 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 116 | ALA | 0 | -0.029 | 0.018 | 26.012 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 117 | GLN | 0 | -0.028 | -0.015 | 28.092 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 118 | PRO | 0 | -0.041 | -0.046 | 31.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 119 | GLY | 0 | -0.013 | -0.012 | 34.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 120 | ASP | -1 | -0.844 | -0.897 | 31.254 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 121 | SER | 0 | -0.015 | -0.021 | 34.111 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 122 | PRO | 0 | -0.030 | -0.002 | 31.140 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 123 | ARG | 1 | 0.874 | 0.941 | 29.798 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 124 | PHE | 0 | 0.000 | -0.006 | 24.236 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 125 | GLN | 0 | 0.028 | 0.009 | 25.507 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 126 | ALA | 0 | 0.058 | 0.033 | 20.334 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 127 | VAL | 0 | -0.045 | -0.029 | 21.916 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 128 | LEU | 0 | 0.021 | 0.026 | 17.585 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 129 | THR | 0 | -0.021 | -0.002 | 20.955 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 130 | ILE | 0 | 0.013 | -0.013 | 20.408 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 131 | ARG | 1 | 0.875 | 0.924 | 22.690 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 132 | GLY | 0 | 0.020 | 0.030 | 22.611 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 133 | GLY | 0 | -0.022 | -0.018 | 19.711 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 134 | GLU | -1 | -0.878 | -0.947 | 17.227 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 135 | SER | 0 | -0.095 | -0.065 | 17.026 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 136 | VAL | 0 | 0.027 | 0.015 | 18.144 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 137 | PHE | 0 | 0.015 | 0.010 | 16.367 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 138 | LYS | 1 | 0.919 | 0.964 | 18.702 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 139 | ILE | 0 | 0.015 | 0.019 | 17.972 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 140 | VAL | 0 | -0.070 | -0.049 | 22.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 141 | GLU | -1 | -0.827 | -0.891 | 25.778 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 142 | ILE | 0 | -0.028 | -0.029 | 28.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 143 | ASN | 0 | 0.029 | 0.007 | 31.730 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 144 | ASP | -1 | -0.885 | -0.935 | 34.940 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 145 | GLU | -1 | -0.943 | -0.957 | 36.394 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 146 | LYS | 1 | 0.880 | 0.941 | 32.107 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 147 | GLN | 0 | 0.096 | 0.039 | 29.234 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 148 | LEU | 0 | -0.040 | -0.029 | 28.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 149 | PRO | 0 | 0.007 | -0.003 | 24.687 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 150 | HIS | 0 | -0.037 | -0.021 | 22.494 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 151 | ILE | 0 | -0.024 | -0.024 | 16.921 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 152 | THR | 0 | -0.001 | -0.003 | 19.713 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 153 | LEU | 0 | -0.022 | -0.003 | 13.639 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 154 | ALA | 0 | 0.051 | 0.027 | 15.718 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 155 | PHE | 0 | -0.006 | -0.010 | 11.048 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 156 | ARG | 1 | 0.970 | 0.994 | 9.722 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 157 | PRO | 0 | -0.005 | 0.004 | 13.152 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 158 | GLY | 0 | -0.034 | -0.035 | 12.890 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 159 | ASN | 0 | 0.034 | 0.012 | 12.980 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 160 | ASP | -1 | -0.789 | -0.906 | 14.509 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 161 | SER | 0 | -0.069 | -0.039 | 12.369 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 162 | VAL | 0 | -0.030 | -0.007 | 9.257 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 163 | VAL | 0 | 0.076 | 0.045 | 10.410 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 164 | LYS | 1 | 0.953 | 0.985 | 13.033 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 165 | GLN | 0 | -0.074 | -0.057 | 7.925 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 166 | PHE | 0 | 0.028 | 0.020 | 8.257 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 167 | LEU | 0 | 0.048 | 0.020 | 10.032 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 168 | ALA | 0 | -0.029 | -0.004 | 12.248 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 169 | PHE | 0 | -0.032 | -0.012 | 7.645 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 170 | ARG | 1 | 0.930 | 0.950 | 10.807 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 171 | LEU | 0 | 0.012 | 0.018 | 12.616 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 172 | SER | 0 | -0.083 | -0.044 | 12.889 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 173 | GLU | -1 | -0.735 | -0.829 | 10.684 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 174 | VAL | 0 | 0.001 | -0.007 | 14.027 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 175 | LYS | 1 | 0.945 | 0.951 | 17.191 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 176 | GLY | 0 | 0.011 | 0.018 | 17.661 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 177 | THR | 0 | 0.018 | 0.013 | 16.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 178 | CYS | 0 | -0.072 | -0.041 | 19.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 179 | HIS | 0 | -0.087 | -0.040 | 22.032 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 180 | ASP | -1 | -0.838 | -0.928 | 20.411 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 181 | LEU | 0 | -0.015 | -0.009 | 22.920 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 182 | SER | 0 | -0.052 | -0.022 | 25.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 183 | ASP | -1 | -0.862 | -0.924 | 26.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 184 | ASP | -1 | -0.871 | -0.927 | 26.971 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 185 | LEU | 0 | -0.083 | -0.031 | 29.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 186 | SER | 0 | -0.003 | -0.002 | 31.708 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 187 | ARG | 1 | 0.873 | 0.923 | 32.494 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 188 | THR | 0 | -0.021 | -0.029 | 32.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 189 | ARG | 1 | 0.850 | 0.925 | 34.793 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 190 | ASP | -1 | -0.834 | -0.918 | 36.801 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 191 | ASP | -1 | -0.865 | -0.916 | 37.788 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 192 | ARG | 1 | 0.772 | 0.857 | 39.449 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 193 | ASP | -1 | -0.804 | -0.886 | 41.331 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 194 | SER | 0 | 0.005 | 0.010 | 42.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 195 | MET | 0 | -0.015 | -0.010 | 42.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 196 | VAL | 0 | -0.016 | 0.000 | 45.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 197 | ALA | 0 | 0.021 | 0.021 | 47.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 198 | GLN | 0 | 0.011 | -0.003 | 46.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 199 | LEU | 0 | -0.027 | -0.008 | 49.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 200 | ALA | 0 | 0.001 | -0.010 | 51.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 201 | GLN | 0 | 0.009 | 0.009 | 52.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 202 | CYS | 0 | -0.012 | 0.003 | 53.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 203 | ARG | 1 | 0.952 | 0.960 | 53.170 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 204 | GLN | 0 | -0.018 | -0.004 | 57.389 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 205 | GLN | 0 | -0.001 | -0.007 | 56.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 206 | LEU | 0 | -0.016 | -0.001 | 59.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 207 | ALA | 0 | -0.039 | -0.028 | 61.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 208 | GLN | 0 | 0.020 | 0.009 | 62.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 209 | LEU | 0 | 0.006 | 0.016 | 63.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 210 | ARG | 1 | 0.940 | 0.965 | 62.883 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 211 | GLU | -1 | -0.889 | -0.934 | 67.466 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 212 | GLN | 0 | -0.032 | -0.029 | 67.506 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 213 | TYR | 0 | -0.072 | -0.022 | 69.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 214 | ASP | -1 | -0.844 | -0.947 | 71.106 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 215 | LYS | 1 | 0.820 | 0.899 | 73.452 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 216 | HIS | 0 | -0.042 | -0.016 | 73.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 217 | LEU | 0 | 0.005 | 0.000 | 73.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 218 | LEU | 0 | -0.045 | -0.011 | 77.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 219 | GLU | -1 | -0.821 | -0.903 | 79.139 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 220 | VAL | 0 | -0.079 | -0.020 | 79.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 221 | GLN | 0 | -0.073 | -0.031 | 80.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |