
FMODB ID: N6RYQ
Calculation Name: 2G9H-D-Xray549
Preferred Name:
Target Type:
Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | 1,4-diethylene dioxide
Ligand 3-letter code: EPE | DIO
Ligand of Interest (LOI):
PDB ID: 2G9H
Chain ID: D
UniProt ID: P01903
Base Structure: X-ray
Registration Date: 2025-10-12
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | ac.sh, 23 2024 Oct |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 213 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2642779.422378 |
---|---|
FMO2-HF: Nuclear repulsion | 2558560.628584 |
FMO2-HF: Total energy | -84218.793794 |
FMO2-MP2: Total energy | -84470.046387 |
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(D:4:ILE)
Summations of interaction energy for
fragment #1(D:4:ILE)
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. |
58.565 | 64.717 | 3.462 | -3.227 | -6.386 | -0.031 |
Interaction energy analysis for fragmet #1(D:4:ILE)
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 | D | 6 | VAL | 0 | -0.022 | 0.013 | 3.599 | 4.965 | 7.265 | 0.011 | -0.953 | -1.358 | 0.000 |
4 | D | 7 | GLY | 0 | 0.021 | 0.016 | 3.765 | 7.046 | 7.335 | 0.000 | -0.062 | -0.227 | 0.000 |
5 | D | 8 | ASN | 0 | -0.013 | -0.018 | 3.000 | 8.485 | 9.997 | 0.224 | -0.525 | -1.211 | -0.005 |
183 | D | 186 | GLY | 0 | -0.031 | -0.017 | 2.256 | -8.906 | -8.365 | 1.539 | -0.950 | -1.130 | -0.006 |
184 | D | 187 | VAL | 0 | 0.006 | -0.004 | 2.581 | -9.528 | -8.119 | 1.688 | -0.721 | -2.376 | -0.020 |
185 | D | 188 | PRO | 0 | 0.037 | 0.013 | 4.493 | 2.365 | 2.466 | 0.000 | -0.016 | -0.084 | 0.000 |
6 | D | 9 | LEU | 0 | 0.016 | 0.019 | 5.848 | 4.522 | 4.522 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | D | 10 | ARG | 1 | 0.878 | 0.932 | 8.306 | 32.681 | 32.681 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | D | 11 | ASN | 0 | -0.007 | 0.000 | 8.429 | 4.013 | 4.013 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | D | 12 | PHE | 0 | 0.027 | 0.017 | 7.617 | 1.721 | 1.721 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | D | 13 | TYR | 0 | 0.010 | -0.004 | 11.314 | 1.335 | 1.335 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | D | 14 | THR | 0 | -0.105 | -0.079 | 13.193 | 1.872 | 1.872 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | D | 15 | LYS | 1 | 0.806 | 0.923 | 12.499 | 21.714 | 21.714 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | D | 16 | HIS | 0 | 0.037 | 0.022 | 10.492 | 1.633 | 1.633 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | D | 17 | ASP | -1 | -0.903 | -0.930 | 15.233 | -14.512 | -14.512 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | D | 18 | TYR | 0 | -0.048 | -0.031 | 17.803 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | D | 19 | ILE | 0 | -0.004 | -0.006 | 18.606 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | D | 20 | ASP | -1 | -0.854 | -0.927 | 21.581 | -11.187 | -11.187 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | D | 21 | LEU | 0 | -0.018 | 0.003 | 24.823 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | D | 22 | LYS | 1 | 0.861 | 0.909 | 27.636 | 10.350 | 10.350 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | D | 23 | GLY | 0 | -0.001 | -0.008 | 31.136 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | D | 24 | LEU | 0 | -0.003 | 0.014 | 26.567 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | D | 25 | ILE | 0 | -0.003 | -0.021 | 30.934 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | D | 26 | ASP | -1 | -0.767 | -0.877 | 28.834 | -10.074 | -10.074 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | D | 27 | LYS | 1 | 0.768 | 0.854 | 28.123 | 10.524 | 10.524 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | D | 28 | ASN | 0 | -0.013 | -0.015 | 31.704 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | D | 29 | LEU | 0 | 0.005 | 0.027 | 27.289 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | D | 30 | PRO | 0 | 0.019 | -0.007 | 30.306 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | D | 31 | SER | 0 | -0.036 | 0.001 | 24.432 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | D | 32 | ALA | 0 | 0.046 | 0.010 | 27.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | D | 33 | ASN | 0 | -0.001 | 0.007 | 22.163 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | D | 34 | GLN | 0 | -0.014 | -0.019 | 20.272 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | D | 35 | LEU | 0 | -0.048 | -0.012 | 24.011 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | D | 36 | GLU | -1 | -0.805 | -0.905 | 24.134 | -11.443 | -11.443 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | D | 37 | PHE | 0 | 0.028 | 0.005 | 23.690 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | D | 38 | SER | 0 | 0.015 | 0.025 | 26.342 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | D | 39 | THR | 0 | -0.062 | -0.056 | 24.596 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | D | 40 | GLY | 0 | 0.022 | 0.019 | 27.433 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | D | 41 | ILE | 0 | -0.014 | -0.019 | 27.228 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | D | 42 | ASN | 0 | 0.023 | 0.013 | 23.677 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | D | 43 | ASP | -1 | -0.799 | -0.870 | 24.690 | -10.361 | -10.361 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | D | 44 | LEU | 0 | -0.058 | -0.021 | 20.040 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | D | 45 | ILE | 0 | 0.028 | 0.030 | 20.071 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | D | 46 | SER | 0 | -0.080 | -0.052 | 19.780 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | D | 47 | GLU | -1 | -0.780 | -0.871 | 16.936 | -14.953 | -14.953 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | D | 48 | SER | 0 | -0.024 | -0.037 | 20.087 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | D | 49 | ASN | 0 | -0.032 | -0.022 | 20.193 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | D | 50 | ASN | 0 | -0.005 | -0.013 | 22.643 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | D | 51 | TRP | 0 | 0.063 | 0.032 | 26.100 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | D | 52 | ASP | -1 | -0.878 | -0.931 | 28.925 | -9.081 | -9.081 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | D | 53 | GLU | -1 | -0.924 | -0.959 | 27.953 | -10.051 | -10.051 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | D | 54 | ILE | 0 | -0.002 | -0.009 | 25.554 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | D | 55 | SER | 0 | -0.024 | -0.015 | 29.147 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | D | 56 | LYS | 1 | 0.878 | 0.931 | 32.379 | 8.515 | 8.515 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | D | 57 | PHE | 0 | -0.024 | -0.025 | 28.246 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | D | 58 | LYS | 1 | 0.837 | 0.935 | 28.136 | 10.140 | 10.140 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | D | 59 | GLY | 0 | -0.027 | -0.014 | 32.523 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | D | 60 | LYS | 1 | 0.867 | 0.949 | 33.445 | 8.402 | 8.402 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | D | 61 | LYS | 1 | 0.954 | 0.985 | 33.132 | 7.869 | 7.869 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | D | 62 | LEU | 0 | -0.011 | -0.014 | 28.894 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | D | 63 | ASP | -1 | -0.756 | -0.828 | 29.604 | -9.412 | -9.412 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | D | 64 | ILE | 0 | -0.016 | 0.001 | 23.244 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | D | 65 | PHE | 0 | -0.011 | -0.014 | 21.517 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | D | 66 | GLY | 0 | -0.008 | -0.011 | 19.622 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | D | 67 | ILE | 0 | -0.011 | 0.001 | 13.289 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | D | 68 | ASP | -1 | -0.780 | -0.886 | 14.083 | -18.090 | -18.090 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | D | 69 | TYR | 0 | -0.069 | -0.090 | 11.022 | -1.867 | -1.867 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | D | 70 | ASN | 0 | -0.028 | -0.027 | 9.749 | -3.303 | -3.303 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | D | 71 | GLY | 0 | -0.027 | -0.019 | 10.410 | -1.633 | -1.633 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | D | 72 | PRO | 0 | 0.005 | -0.018 | 12.000 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | D | 73 | CYS | 0 | -0.040 | -0.020 | 13.726 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | D | 74 | LYS | 1 | 0.915 | 0.991 | 9.438 | 23.242 | 23.242 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | D | 75 | SER | 0 | 0.033 | 0.018 | 15.869 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | D | 76 | LYS | 1 | 0.845 | 0.905 | 16.420 | 12.327 | 12.327 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | D | 77 | TYR | 0 | 0.019 | 0.020 | 15.230 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | D | 78 | MET | 0 | -0.029 | 0.012 | 15.293 | -0.920 | -0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | D | 79 | TYR | 0 | -0.015 | -0.013 | 12.464 | 0.878 | 0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | D | 80 | GLY | 0 | 0.046 | 0.024 | 17.746 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | D | 81 | GLY | 0 | 0.017 | 0.015 | 21.452 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | D | 82 | ALA | 0 | -0.006 | 0.008 | 22.819 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | D | 83 | THR | 0 | -0.013 | -0.016 | 26.179 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | D | 84 | LEU | 0 | 0.021 | 0.005 | 29.652 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | D | 85 | SER | 0 | -0.057 | -0.032 | 33.220 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | D | 86 | GLY | 0 | -0.013 | -0.016 | 34.514 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | D | 87 | GLN | 0 | 0.006 | 0.007 | 36.469 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | D | 88 | TYR | 0 | -0.066 | -0.055 | 33.773 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | D | 89 | LEU | 0 | -0.002 | 0.011 | 36.040 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | D | 90 | ASN | 0 | -0.009 | -0.017 | 39.259 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | D | 91 | SER | 0 | -0.011 | -0.002 | 39.117 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | D | 92 | ALA | 0 | -0.003 | -0.006 | 33.701 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | D | 93 | ARG | 1 | 0.886 | 0.957 | 33.285 | 9.311 | 9.311 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | D | 94 | LYS | 1 | 0.841 | 0.898 | 32.586 | 8.598 | 8.598 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | D | 95 | ILE | 0 | -0.013 | -0.002 | 28.844 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | D | 96 | PRO | 0 | -0.026 | -0.009 | 31.382 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | D | 97 | ILE | 0 | 0.010 | 0.007 | 27.422 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | D | 98 | ASN | 0 | -0.032 | -0.005 | 30.184 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | D | 99 | LEU | 0 | 0.021 | 0.000 | 23.642 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | D | 100 | TRP | 0 | -0.008 | -0.011 | 26.516 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | D | 101 | VAL | 0 | -0.001 | -0.010 | 23.545 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | D | 102 | ASN | 0 | -0.003 | -0.018 | 22.190 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | D | 103 | GLY | 0 | 0.051 | 0.039 | 24.760 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | D | 104 | LYS | 1 | 0.929 | 0.967 | 27.807 | 9.828 | 9.828 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | D | 105 | HIS | 0 | -0.033 | -0.019 | 29.035 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | D | 106 | LYS | 1 | 0.918 | 0.961 | 29.385 | 10.594 | 10.594 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | D | 107 | THR | 0 | 0.052 | 0.032 | 30.917 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | D | 108 | ILE | 0 | -0.080 | -0.041 | 28.073 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | D | 109 | SER | 0 | 0.052 | 0.022 | 31.550 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | D | 110 | THR | 0 | -0.006 | -0.013 | 28.457 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | D | 111 | ASP | -1 | -0.755 | -0.867 | 31.027 | -9.359 | -9.359 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | D | 112 | LYS | 1 | 0.840 | 0.931 | 25.419 | 11.926 | 11.926 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | D | 113 | ILE | 0 | -0.027 | -0.004 | 25.103 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | D | 114 | SER | 0 | -0.006 | -0.001 | 27.645 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | D | 115 | THR | 0 | 0.005 | -0.008 | 29.214 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | D | 116 | ASN | 0 | 0.030 | 0.021 | 31.218 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | D | 117 | LYS | 1 | 0.889 | 0.959 | 27.806 | 11.198 | 11.198 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | D | 118 | LYS | 1 | 0.911 | 0.965 | 33.754 | 7.725 | 7.725 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | D | 119 | LEU | 0 | 0.010 | 0.019 | 32.365 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | D | 120 | VAL | 0 | -0.022 | -0.011 | 27.124 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | D | 121 | THR | 0 | 0.067 | 0.031 | 23.970 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | D | 122 | ALA | 0 | 0.014 | 0.003 | 22.711 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | D | 123 | GLN | 0 | 0.021 | 0.006 | 17.920 | -0.964 | -0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | D | 124 | GLU | -1 | -0.778 | -0.864 | 20.750 | -11.700 | -11.700 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | D | 125 | ILE | 0 | -0.005 | -0.006 | 23.265 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | D | 126 | ASP | -1 | -0.741 | -0.834 | 18.057 | -17.004 | -17.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | D | 127 | VAL | 0 | -0.005 | 0.004 | 17.176 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | D | 128 | LYS | 1 | 0.805 | 0.902 | 19.229 | 11.437 | 11.437 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | D | 129 | LEU | 0 | -0.001 | 0.003 | 21.355 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | D | 130 | ARG | 1 | 0.834 | 0.885 | 14.053 | 19.369 | 19.369 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | D | 131 | ARG | 1 | 0.872 | 0.936 | 17.227 | 15.905 | 15.905 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | D | 132 | TYR | 0 | 0.053 | 0.024 | 19.459 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | D | 133 | LEU | 0 | 0.008 | -0.012 | 19.364 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | D | 134 | GLN | 0 | 0.014 | 0.004 | 14.245 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | D | 135 | GLU | -1 | -0.882 | -0.943 | 18.164 | -13.350 | -13.350 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | D | 136 | GLU | -1 | -0.832 | -0.898 | 21.292 | -11.537 | -11.537 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | D | 137 | TYR | 0 | 0.006 | -0.010 | 20.913 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | D | 138 | ASN | 0 | -0.014 | -0.004 | 16.766 | -0.946 | -0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | D | 139 | ILE | 0 | 0.016 | 0.022 | 15.275 | -1.078 | -1.078 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | D | 140 | TYR | 0 | -0.005 | -0.028 | 11.031 | -0.821 | -0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | D | 141 | GLY | 0 | 0.042 | 0.041 | 11.361 | -2.339 | -2.339 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | D | 142 | HIS | 0 | -0.004 | -0.013 | 11.531 | -1.711 | -1.711 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | D | 143 | ASN | 0 | -0.072 | -0.026 | 14.630 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | D | 144 | SER | 0 | 0.025 | 0.004 | 17.211 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | D | 145 | THR | 0 | -0.026 | -0.031 | 19.587 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | D | 146 | GLY | 0 | 0.011 | 0.025 | 20.981 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | D | 147 | LYS | 1 | 0.838 | 0.918 | 22.278 | 12.261 | 12.261 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | D | 148 | GLY | 0 | 0.091 | 0.034 | 21.703 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | D | 149 | LYS | 1 | 0.876 | 0.925 | 21.749 | 12.292 | 12.292 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | D | 150 | GLU | -1 | -0.899 | -0.939 | 23.066 | -11.998 | -11.998 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | D | 151 | TYR | 0 | -0.052 | -0.028 | 20.633 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | D | 152 | GLY | 0 | 0.005 | 0.022 | 20.219 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | D | 153 | TYR | 0 | -0.035 | -0.040 | 15.797 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | D | 154 | LYS | 1 | 0.997 | 1.006 | 14.915 | 14.056 | 14.056 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | D | 155 | SER | 0 | 0.027 | 0.050 | 12.601 | -1.012 | -1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | D | 156 | LYS | 1 | 0.974 | 0.976 | 6.674 | 36.301 | 36.301 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | D | 157 | PHE | 0 | -0.014 | -0.018 | 7.938 | -4.443 | -4.443 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | D | 158 | TYR | 0 | -0.008 | 0.006 | 9.825 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | D | 159 | SER | 0 | -0.006 | -0.012 | 12.558 | 1.017 | 1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | D | 160 | GLY | 0 | 0.065 | 0.024 | 15.216 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | D | 161 | PHE | 0 | -0.054 | -0.031 | 15.938 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | D | 162 | ASN | 0 | -0.083 | -0.060 | 12.984 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | D | 163 | LYS | 1 | 1.007 | 1.028 | 13.985 | 14.779 | 14.779 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | D | 164 | GLY | 0 | 0.024 | 0.000 | 16.708 | 0.832 | 0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | D | 165 | LYS | 1 | 0.837 | 0.918 | 18.221 | 12.142 | 12.142 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | D | 166 | VAL | 0 | 0.023 | 0.014 | 19.896 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | D | 167 | LEU | 0 | -0.033 | -0.016 | 22.498 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | D | 168 | PHE | 0 | 0.026 | -0.006 | 22.205 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | D | 169 | HIS | 0 | -0.041 | -0.033 | 27.059 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | D | 170 | LEU | 0 | -0.015 | -0.019 | 29.235 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | D | 171 | ASN | 0 | -0.025 | -0.019 | 32.700 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | D | 172 | ASP | -1 | -0.904 | -0.957 | 36.425 | -8.138 | -8.138 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | D | 173 | GLU | -1 | -0.885 | -0.924 | 32.918 | -8.953 | -8.953 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | D | 174 | LYS | 1 | 0.876 | 0.927 | 30.952 | 9.062 | 9.062 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | D | 175 | SER | 0 | 0.037 | 0.021 | 29.432 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | D | 176 | PHE | 0 | 0.000 | 0.008 | 23.370 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | D | 177 | SER | 0 | -0.036 | -0.025 | 22.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | D | 178 | TYR | 0 | 0.042 | 0.025 | 17.630 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | D | 179 | ASP | -1 | -0.813 | -0.910 | 14.840 | -20.289 | -20.289 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | D | 180 | LEU | 0 | -0.023 | -0.004 | 15.553 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | D | 181 | PHE | 0 | -0.015 | -0.012 | 11.998 | -1.045 | -1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | D | 182 | TYR | 0 | 0.035 | 0.036 | 10.903 | -3.210 | -3.210 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | D | 183 | THR | 0 | -0.048 | -0.039 | 5.830 | -2.398 | -2.398 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | D | 184 | GLY | 0 | 0.019 | 0.021 | 6.087 | -3.577 | -3.577 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | D | 185 | ASP | -1 | -0.838 | -0.900 | 5.329 | -35.515 | -35.515 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | D | 189 | VAL | 0 | 0.043 | 0.031 | 7.633 | 1.556 | 1.556 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | D | 190 | SER | 0 | -0.018 | -0.005 | 7.121 | 2.528 | 2.528 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | D | 191 | PHE | 0 | -0.033 | -0.027 | 5.833 | 1.893 | 1.893 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | D | 192 | LEU | 0 | -0.008 | -0.012 | 9.803 | 1.536 | 1.536 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | D | 193 | LYS | 1 | 0.895 | 0.954 | 12.483 | 19.332 | 19.332 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | D | 194 | ILE | 0 | -0.044 | -0.021 | 14.313 | 1.125 | 1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | D | 195 | TYR | 0 | -0.015 | -0.020 | 15.623 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | D | 196 | GLU | -1 | -0.832 | -0.904 | 17.457 | -14.975 | -14.975 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | D | 197 | ASP | -1 | -0.828 | -0.914 | 19.438 | -12.852 | -12.852 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | D | 198 | ASN | 0 | -0.041 | -0.030 | 22.156 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | D | 199 | LYS | 1 | 0.949 | 0.996 | 23.563 | 11.325 | 11.325 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | D | 200 | ILE | 0 | -0.010 | -0.003 | 25.433 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | D | 201 | ILE | 0 | -0.043 | -0.020 | 27.651 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | D | 202 | GLU | -1 | -0.773 | -0.875 | 30.541 | -8.279 | -8.279 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | D | 203 | SER | 0 | -0.059 | -0.057 | 31.921 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | D | 204 | GLU | -1 | -0.905 | -0.982 | 32.907 | -8.180 | -8.180 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | D | 205 | LYS | 1 | 0.798 | 0.898 | 35.148 | 8.107 | 8.107 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | D | 206 | PHE | 0 | 0.043 | 0.023 | 28.034 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | D | 207 | HIS | 1 | 0.827 | 0.931 | 31.817 | 9.861 | 9.861 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | D | 208 | LEU | 0 | 0.017 | 0.007 | 25.033 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | D | 209 | ASP | -1 | -0.794 | -0.873 | 27.696 | -9.876 | -9.876 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | D | 210 | VAL | 0 | -0.005 | -0.007 | 22.730 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | D | 211 | GLU | -1 | -0.838 | -0.905 | 23.212 | -12.157 | -12.157 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | D | 212 | ILE | 0 | -0.023 | -0.007 | 19.533 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | D | 213 | SER | 0 | -0.020 | -0.029 | 19.361 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | D | 214 | TYR | 0 | 0.009 | -0.011 | 15.626 | -1.098 | -1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | D | 215 | VAL | 0 | -0.087 | -0.039 | 16.905 | 0.847 | 0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | D | 216 | ASP | -2 | -1.794 | -1.880 | 17.265 | -31.860 | -31.860 | 0.000 | 0.000 | 0.000 | 0.000 |