FMODB ID: 17G7Z
Calculation Name: 2X8X-X-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2X8X
Chain ID: X
UniProt ID: Q8DI03
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 | 235 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2439253.118008 |
---|---|
FMO2-HF: Nuclear repulsion | 2348957.867367 |
FMO2-HF: Total energy | -90295.25064 |
FMO2-MP2: Total energy | -90565.320311 |
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(X:67:ASP)
Summations of interaction energy for
fragment #1(X:67:ASP)
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. |
-43.607 | -41.725 | -0.015 | -0.768 | -1.1 | 0.004 |
Interaction energy analysis for fragmet #1(X:67:ASP)
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 | X | 69 | PRO | 0 | -0.023 | -0.013 | 3.827 | 0.421 | 1.945 | -0.013 | -0.707 | -0.804 | 0.004 |
4 | X | 70 | LYS | 1 | 0.835 | 0.886 | 3.742 | -40.006 | -39.817 | -0.001 | -0.039 | -0.151 | 0.000 |
5 | X | 71 | VAL | 0 | 0.004 | 0.000 | 8.414 | -1.646 | -1.646 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | X | 72 | LEU | 0 | -0.006 | 0.001 | 12.000 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | X | 73 | ILE | 0 | -0.036 | -0.008 | 14.097 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | X | 74 | ALA | 0 | 0.026 | 0.015 | 16.839 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | X | 75 | GLU | -1 | -0.867 | -0.934 | 20.611 | 11.336 | 11.336 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | X | 76 | VAL | 0 | 0.006 | -0.006 | 18.574 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | X | 77 | VAL | 0 | -0.014 | 0.001 | 21.274 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | X | 78 | VAL | 0 | 0.004 | 0.003 | 22.930 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | X | 79 | GLU | -1 | -0.886 | -0.948 | 24.951 | 10.830 | 10.830 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | X | 80 | GLY | 0 | 0.027 | 0.008 | 26.993 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | X | 81 | ALA | 0 | -0.038 | -0.016 | 28.024 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | X | 82 | THR | 0 | -0.021 | -0.030 | 30.089 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | X | 83 | PRO | 0 | 0.038 | 0.003 | 31.851 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | X | 84 | GLU | -1 | -0.828 | -0.907 | 31.950 | 9.156 | 9.156 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | X | 85 | LEU | 0 | -0.033 | -0.014 | 29.202 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | X | 86 | GLU | -1 | -0.861 | -0.916 | 27.336 | 11.152 | 11.152 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | X | 87 | GLN | 0 | -0.009 | -0.013 | 26.685 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | X | 88 | LEU | 0 | -0.003 | 0.005 | 25.691 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | X | 89 | VAL | 0 | 0.024 | 0.008 | 22.144 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | X | 90 | TYR | 0 | -0.037 | -0.030 | 21.774 | 0.940 | 0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | X | 91 | GLN | 0 | -0.042 | -0.012 | 21.730 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | X | 92 | VAL | 0 | -0.051 | -0.025 | 20.448 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | X | 93 | ILE | 0 | -0.062 | 0.003 | 17.086 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | X | 94 | SER | 0 | -0.074 | -0.059 | 13.259 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | X | 95 | THR | 0 | -0.038 | -0.042 | 13.759 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | X | 96 | ARG | 1 | 0.825 | 0.911 | 15.340 | -16.247 | -16.247 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | X | 97 | PRO | 0 | 0.017 | 0.018 | 17.273 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | X | 98 | GLY | 0 | 0.009 | 0.006 | 18.655 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | X | 99 | SER | 0 | -0.067 | -0.032 | 14.056 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | X | 100 | THR | 0 | 0.013 | -0.008 | 9.470 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | X | 101 | THR | 0 | 0.016 | 0.006 | 9.221 | 2.040 | 2.040 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | X | 102 | THR | 0 | 0.061 | 0.015 | 3.966 | 0.469 | 0.520 | 0.000 | -0.019 | -0.031 | 0.000 |
37 | X | 103 | ARG | 1 | 0.934 | 0.956 | 7.181 | -25.885 | -25.885 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | X | 104 | THR | 0 | 0.033 | 0.005 | 4.619 | -5.869 | -5.751 | -0.001 | -0.003 | -0.114 | 0.000 |
39 | X | 105 | GLN | 0 | 0.074 | 0.058 | 6.517 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | X | 106 | LEU | 0 | 0.021 | 0.031 | 9.027 | -2.496 | -2.496 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | X | 107 | GLN | 0 | -0.004 | -0.002 | 10.743 | -1.817 | -1.817 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | X | 108 | GLN | 0 | 0.008 | -0.002 | 7.579 | -1.988 | -1.988 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | X | 109 | ASP | -1 | -0.685 | -0.818 | 12.452 | 18.782 | 18.782 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | X | 110 | THR | 0 | -0.049 | -0.034 | 15.096 | -1.367 | -1.367 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | X | 111 | ASN | 0 | -0.006 | -0.011 | 13.764 | -1.429 | -1.429 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | X | 112 | ALA | 0 | 0.010 | 0.011 | 16.474 | -0.999 | -0.999 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | X | 113 | ILE | 0 | 0.047 | 0.025 | 18.267 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | X | 114 | PHE | 0 | 0.002 | 0.016 | 20.210 | -0.791 | -0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | X | 115 | ALA | 0 | -0.016 | 0.000 | 20.086 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | X | 116 | THR | 0 | -0.021 | -0.021 | 22.044 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | X | 117 | GLY | 0 | 0.000 | 0.006 | 24.879 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | X | 118 | PHE | 0 | 0.038 | 0.018 | 27.161 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | X | 119 | PHE | 0 | -0.017 | -0.009 | 25.059 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | X | 120 | ALA | 0 | -0.006 | 0.001 | 26.574 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | X | 121 | ASP | -1 | -0.908 | -0.961 | 24.121 | 12.730 | 12.730 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | X | 122 | VAL | 0 | 0.002 | -0.003 | 20.057 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | X | 123 | ASN | 0 | -0.049 | -0.010 | 19.340 | 1.004 | 1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | X | 124 | ALA | 0 | 0.030 | 0.024 | 15.825 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | X | 125 | VAL | 0 | -0.034 | -0.026 | 17.352 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | X | 126 | PRO | 0 | -0.001 | 0.011 | 14.988 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | X | 127 | ARG | 1 | 0.876 | 0.925 | 17.935 | -14.188 | -14.188 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | X | 128 | ASP | -1 | -0.861 | -0.921 | 19.931 | 14.726 | 14.726 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | X | 129 | THR | 0 | -0.076 | -0.073 | 22.057 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | X | 130 | PRO | 0 | -0.010 | -0.022 | 24.865 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | X | 131 | LEU | 0 | -0.021 | -0.001 | 24.669 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | X | 132 | GLY | 0 | 0.036 | 0.031 | 21.516 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | X | 133 | VAL | 0 | 0.023 | 0.026 | 16.305 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | X | 134 | ARG | 1 | 0.874 | 0.956 | 19.489 | -11.841 | -11.841 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | X | 135 | ILE | 0 | -0.047 | -0.031 | 15.107 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | X | 136 | THR | 0 | 0.035 | 0.022 | 18.886 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | X | 137 | PHE | 0 | -0.020 | -0.020 | 15.997 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | X | 138 | VAL | 0 | 0.000 | 0.001 | 21.323 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | X | 139 | VAL | 0 | 0.008 | 0.009 | 23.478 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | X | 140 | ARG | 1 | 0.934 | 0.969 | 25.678 | -11.239 | -11.239 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | X | 141 | PRO | 0 | 0.038 | 0.004 | 28.648 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | X | 142 | TYR | 0 | -0.063 | -0.015 | 27.454 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | X | 143 | PRO | 0 | 0.047 | 0.024 | 32.644 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | X | 144 | VAL | 0 | -0.042 | -0.016 | 36.326 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | X | 145 | LEU | 0 | -0.004 | 0.007 | 38.342 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | X | 146 | ARG | 1 | 0.905 | 0.939 | 39.876 | -7.639 | -7.639 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | X | 147 | ALA | 0 | 0.033 | 0.015 | 42.987 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | X | 148 | VAL | 0 | -0.021 | 0.004 | 41.136 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | X | 149 | GLN | 0 | -0.003 | 0.005 | 43.704 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | X | 150 | VAL | 0 | -0.026 | -0.016 | 44.521 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | X | 151 | ALA | 0 | 0.015 | 0.010 | 45.850 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | X | 152 | GLY | 0 | -0.001 | -0.012 | 46.899 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | X | 153 | ASN | 0 | -0.065 | -0.044 | 48.770 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | X | 154 | GLN | 0 | -0.073 | -0.064 | 50.413 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | X | 155 | VAL | 0 | -0.003 | -0.010 | 51.650 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | X | 156 | LEU | 0 | -0.039 | 0.014 | 46.331 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | X | 157 | THR | 0 | 0.021 | -0.011 | 50.812 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | X | 158 | GLN | 0 | 0.042 | -0.006 | 47.560 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | X | 159 | GLU | -1 | -0.850 | -0.925 | 50.048 | 6.067 | 6.067 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | X | 160 | LYS | 1 | 0.824 | 0.910 | 48.631 | -6.428 | -6.428 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | X | 161 | VAL | 0 | 0.023 | 0.006 | 44.792 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | X | 162 | ASN | 0 | -0.004 | -0.002 | 45.805 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | X | 163 | GLU | -1 | -0.842 | -0.903 | 47.007 | 6.581 | 6.581 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | X | 164 | ILE | 0 | -0.050 | -0.029 | 42.470 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | X | 165 | PHE | 0 | 0.005 | -0.007 | 38.709 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | X | 166 | ALA | 0 | 0.033 | 0.027 | 42.707 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | X | 167 | PRO | 0 | -0.037 | -0.019 | 41.350 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | X | 168 | GLN | 0 | -0.056 | -0.042 | 37.528 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | X | 169 | ILE | 0 | -0.023 | 0.012 | 39.887 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | X | 170 | GLY | 0 | -0.026 | -0.015 | 42.028 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | X | 171 | ARG | 1 | 0.841 | 0.913 | 35.932 | -8.495 | -8.495 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | X | 172 | THR | 0 | -0.022 | -0.009 | 32.606 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | X | 173 | LEU | 0 | 0.015 | 0.019 | 33.960 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | X | 174 | ASN | 0 | 0.031 | -0.005 | 29.034 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | X | 175 | LEU | 0 | 0.026 | 0.002 | 28.998 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | X | 176 | ARG | 1 | 0.859 | 0.927 | 23.793 | -12.490 | -12.490 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | X | 177 | GLU | -1 | -0.848 | -0.926 | 30.581 | 8.871 | 8.871 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | X | 178 | LEU | 0 | 0.019 | 0.018 | 34.054 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | X | 179 | GLN | 0 | -0.005 | -0.011 | 31.881 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | X | 180 | ALA | 0 | 0.042 | 0.020 | 34.274 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | X | 181 | GLY | 0 | -0.059 | -0.038 | 35.931 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | X | 182 | ILE | 0 | 0.039 | 0.022 | 35.759 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | X | 183 | GLU | -1 | -0.822 | -0.905 | 35.587 | 8.595 | 8.595 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | X | 184 | LYS | 1 | 0.857 | 0.936 | 38.642 | -8.279 | -8.279 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | X | 185 | ILE | 0 | 0.024 | 0.027 | 41.679 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | X | 186 | ASN | 0 | 0.001 | -0.019 | 38.667 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | X | 187 | THR | 0 | -0.041 | -0.021 | 41.387 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | X | 188 | PHE | 0 | -0.021 | 0.007 | 43.889 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | X | 189 | TYR | 0 | -0.027 | -0.042 | 45.010 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | X | 190 | ARG | 1 | 0.835 | 0.918 | 41.543 | -7.602 | -7.602 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | X | 191 | ASP | -1 | -0.835 | -0.919 | 46.282 | 6.941 | 6.941 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | X | 192 | ASN | 0 | -0.078 | -0.037 | 48.891 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | X | 193 | GLY | 0 | -0.001 | 0.014 | 50.705 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | X | 194 | TYR | 0 | 0.009 | 0.019 | 49.995 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | X | 195 | ILE | 0 | -0.029 | -0.044 | 48.140 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | X | 196 | LEU | 0 | -0.020 | -0.004 | 46.620 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | X | 197 | GLY | 0 | -0.003 | 0.026 | 45.818 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | X | 198 | GLN | 0 | -0.034 | -0.017 | 39.458 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | X | 199 | VAL | 0 | 0.006 | -0.008 | 39.100 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | X | 200 | VAL | 0 | -0.056 | -0.024 | 39.453 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | X | 201 | GLY | 0 | -0.011 | -0.008 | 37.545 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | X | 202 | THR | 0 | -0.009 | -0.012 | 32.755 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | X | 203 | PRO | 0 | -0.016 | -0.010 | 34.213 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | X | 204 | GLN | 0 | -0.050 | -0.028 | 35.756 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | X | 205 | VAL | 0 | -0.011 | -0.014 | 34.430 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | X | 206 | ASP | -1 | -0.844 | -0.886 | 37.020 | 8.034 | 8.034 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | X | 207 | PRO | 0 | -0.014 | -0.037 | 37.515 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | X | 208 | ASP | -1 | -0.893 | -0.943 | 38.718 | 7.464 | 7.464 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | X | 209 | GLY | 0 | -0.017 | -0.014 | 39.481 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | X | 210 | VAL | 0 | 0.011 | 0.031 | 40.552 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | X | 211 | VAL | 0 | 0.001 | -0.009 | 38.143 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | X | 212 | THR | 0 | 0.004 | 0.010 | 40.609 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | X | 213 | LEU | 0 | 0.016 | 0.011 | 38.637 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | X | 214 | GLN | 0 | 0.057 | 0.039 | 41.490 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | X | 215 | VAL | 0 | 0.010 | 0.015 | 42.512 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | X | 216 | ALA | 0 | -0.046 | -0.019 | 44.964 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | X | 217 | GLU | -1 | -0.667 | -0.808 | 46.385 | 6.434 | 6.434 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | X | 218 | GLY | 0 | 0.072 | 0.036 | 48.940 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | X | 219 | VAL | 0 | -0.061 | -0.034 | 50.469 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | X | 220 | VAL | 0 | 0.032 | 0.032 | 53.698 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | X | 221 | GLU | -1 | -0.851 | -0.913 | 54.885 | 5.858 | 5.858 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | X | 222 | GLN | 0 | -0.039 | -0.035 | 57.466 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | X | 223 | VAL | 0 | 0.037 | 0.020 | 58.910 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | X | 224 | THR | 0 | -0.047 | -0.016 | 60.106 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | X | 225 | TYR | 0 | 0.007 | -0.007 | 61.921 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | X | 226 | ARG | 1 | 0.852 | 0.894 | 56.874 | -5.660 | -5.660 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | X | 227 | PHE | 0 | 0.031 | 0.011 | 64.235 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | X | 228 | LEU | 0 | -0.017 | -0.010 | 61.703 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | X | 229 | ASN | 0 | -0.004 | -0.012 | 66.350 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | X | 230 | LYS | 1 | 0.994 | 0.973 | 65.856 | -4.817 | -4.817 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | X | 231 | GLU | -1 | -0.879 | -0.935 | 65.087 | 4.892 | 4.892 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | X | 232 | GLY | 0 | -0.047 | -0.020 | 62.406 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | X | 233 | GLU | -1 | -0.897 | -0.938 | 62.595 | 5.300 | 5.300 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | X | 234 | PRO | 0 | -0.002 | 0.002 | 64.002 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | X | 235 | THR | 0 | -0.042 | -0.011 | 66.595 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | X | 236 | LYS | 1 | 0.899 | 0.947 | 70.112 | -4.238 | -4.238 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | X | 237 | GLN | 0 | -0.031 | -0.012 | 70.700 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | X | 238 | ARG | 1 | 0.815 | 0.884 | 72.562 | -4.410 | -4.410 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | X | 239 | THR | 0 | -0.022 | -0.003 | 71.990 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | X | 240 | ARG | 1 | 0.942 | 0.963 | 73.658 | -4.159 | -4.159 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | X | 241 | ASP | -1 | -0.776 | -0.891 | 70.438 | 4.603 | 4.603 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | X | 242 | PHE | 0 | -0.021 | -0.021 | 71.158 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | X | 243 | VAL | 0 | -0.046 | -0.015 | 72.799 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | X | 244 | ILE | 0 | 0.059 | 0.030 | 67.098 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | X | 245 | SER | 0 | 0.034 | 0.013 | 67.828 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | X | 246 | ARG | 1 | 0.797 | 0.891 | 68.636 | -4.333 | -4.333 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | X | 247 | GLU | -1 | -0.828 | -0.905 | 68.724 | 4.487 | 4.487 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | X | 248 | MET | 0 | -0.114 | -0.034 | 62.428 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | X | 249 | ASP | -1 | -0.805 | -0.896 | 63.357 | 4.946 | 4.946 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | X | 250 | THR | 0 | -0.121 | -0.082 | 58.504 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | X | 251 | GLN | 0 | -0.046 | -0.029 | 61.320 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | X | 252 | PRO | 0 | 0.003 | -0.016 | 60.317 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | X | 253 | GLY | 0 | -0.029 | -0.015 | 58.883 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | X | 254 | VAL | 0 | -0.011 | 0.018 | 57.977 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | X | 255 | VAL | 0 | -0.026 | -0.016 | 52.228 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | X | 256 | LEU | 0 | 0.040 | 0.013 | 52.100 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | X | 257 | ASN | 0 | 0.004 | -0.025 | 53.028 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | X | 258 | GLN | 0 | 0.035 | 0.026 | 51.002 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | X | 259 | LYS | 1 | 0.927 | 0.941 | 52.864 | -6.130 | -6.130 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | X | 260 | THR | 0 | 0.041 | 0.025 | 57.193 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | X | 261 | VAL | 0 | 0.049 | 0.028 | 56.172 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | X | 262 | GLN | 0 | -0.049 | -0.023 | 55.840 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | X | 263 | ALA | 0 | -0.008 | -0.007 | 59.675 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | X | 264 | ASP | -1 | -0.700 | -0.814 | 62.094 | 5.099 | 5.099 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | X | 265 | LEU | 0 | -0.009 | -0.005 | 59.077 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | X | 266 | ARG | 1 | 0.914 | 0.960 | 60.749 | -5.269 | -5.269 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | X | 267 | ARG | 1 | 0.845 | 0.906 | 65.069 | -4.992 | -4.992 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | X | 268 | LEU | 0 | -0.010 | -0.007 | 64.696 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | X | 269 | PHE | 0 | -0.066 | -0.037 | 66.447 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | X | 270 | GLU | -1 | -0.961 | -0.983 | 68.535 | 4.642 | 4.642 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | X | 271 | LEU | 0 | -0.054 | -0.009 | 71.344 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | X | 272 | GLY | 0 | 0.011 | 0.018 | 72.275 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | X | 273 | LEU | 0 | -0.047 | -0.024 | 72.413 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | X | 274 | PHE | 0 | -0.023 | -0.031 | 68.116 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | X | 275 | GLU | -1 | -0.942 | -0.969 | 68.591 | 4.617 | 4.617 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | X | 276 | ASP | -1 | -0.891 | -0.938 | 62.320 | 5.349 | 5.349 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | X | 277 | VAL | 0 | -0.009 | -0.010 | 62.139 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | X | 278 | GLN | 0 | -0.046 | -0.025 | 57.787 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | X | 279 | VAL | 0 | 0.002 | -0.003 | 55.638 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | X | 280 | ALA | 0 | -0.014 | -0.003 | 53.976 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | X | 281 | LEU | 0 | -0.023 | -0.012 | 50.471 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | X | 282 | GLU | -1 | -0.790 | -0.862 | 51.399 | 5.980 | 5.980 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | X | 283 | PRO | 0 | 0.002 | -0.005 | 48.100 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | X | 284 | GLY | 0 | -0.005 | -0.009 | 50.515 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | X | 285 | GLN | 0 | -0.029 | -0.029 | 51.872 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | X | 286 | ASN | 0 | -0.007 | 0.002 | 49.858 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | X | 287 | PRO | 0 | 0.025 | 0.013 | 46.696 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | X | 288 | ARG | 1 | 0.844 | 0.913 | 43.868 | -7.137 | -7.137 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | X | 289 | ARG | 1 | 0.868 | 0.951 | 47.790 | -6.066 | -6.066 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | X | 290 | VAL | 0 | 0.005 | 0.012 | 50.557 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | X | 291 | ASN | 0 | 0.056 | 0.033 | 52.940 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | X | 292 | LEU | 0 | 0.006 | 0.000 | 55.275 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | X | 293 | ILE | 0 | -0.032 | -0.016 | 56.208 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | X | 294 | LEU | 0 | 0.009 | 0.008 | 58.445 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | X | 295 | ASN | 0 | -0.038 | -0.020 | 57.787 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | X | 296 | ILE | 0 | 0.005 | 0.002 | 61.802 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | X | 297 | LYS | 1 | 0.914 | 0.974 | 62.933 | -5.189 | -5.189 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | X | 298 | GLU | -1 | -0.760 | -0.890 | 67.421 | 4.491 | 4.491 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | X | 299 | ARG | 1 | 0.913 | 0.968 | 71.033 | -4.327 | -4.327 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | X | 300 | ASN | 0 | 0.002 | 0.011 | 73.508 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | X | 301 | THR | 0 | -0.023 | -0.006 | 75.889 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |