![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Q8GGY
Calculation Name: 6YWM-A-Xray128
Preferred Name:
Target Type:
Ligand Name: 2-(n-morpholino)-ethanesulfonic acid
ligand 3-letter code: MES
PDB ID: 6YWM
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-06-09
Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Selected crystal waters in PDB |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 206 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1866183.692253 |
---|---|
FMO2-HF: Nuclear repulsion | 1797358.816788 |
FMO2-HF: Total energy | -68824.875466 |
FMO2-MP2: Total energy | -69023.564478 |
3D Structure
Ligand structure
MES
![ligand structure](./Kdata/F013463/ligand_interaction/ligand_F013463.png)
Ligand Interaction
![ligand interaction](./Kdata/F013463/ligand_interaction/ligand_interaction_F013463.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-138.611 | -136.348 | 79.022 | -29.093 | -52.190 | 0.061 |
Interactive mode: IFIE and PIEDA for fragment #173(A:201:MES )
Summations of interaction energy for
fragment #173(A:201:MES )
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. |
-138.611 | -136.348 | 79.022 | -29.093 | -52.19 | -0.061 |
Interaction energy analysis for fragmet #173(A:201:MES )
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 1 | HIS | 1 | 0.849 | 0.910 | 28.306 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | MET | 0 | 0.041 | 0.023 | 25.953 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | VAL | 0 | 0.062 | 0.041 | 23.558 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ASN | 0 | 0.026 | 0.012 | 21.671 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | SER | 0 | 0.018 | 0.019 | 22.742 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | PHE | 0 | 0.007 | 0.009 | 17.121 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | SER | 0 | 0.018 | -0.002 | 21.999 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLY | 0 | 0.004 | -0.001 | 21.952 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | TYR | 0 | -0.066 | -0.046 | 16.066 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | 0.023 | 0.017 | 20.109 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LYS | 1 | 0.821 | 0.914 | 20.268 | -1.356 | -1.356 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LEU | 0 | -0.031 | 0.005 | 16.959 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | THR | 0 | 0.050 | 0.003 | 20.574 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASP | -1 | -0.880 | -0.955 | 22.819 | 1.387 | 1.387 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ASN | 0 | -0.055 | -0.037 | 19.141 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | 0.013 | 0.019 | 16.051 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | TYR | 0 | 0.018 | 0.004 | 17.651 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ILE | 0 | 0.014 | 0.012 | 13.672 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYS | 1 | 0.852 | 0.908 | 15.389 | -2.042 | -2.042 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ASN | 0 | -0.064 | -0.025 | 14.845 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ALA | 0 | 0.019 | 0.000 | 14.375 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.841 | -0.928 | 12.530 | 1.759 | 1.759 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ILE | 0 | 0.032 | 0.016 | 8.890 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | VAL | 0 | 0.006 | 0.001 | 11.526 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.891 | -0.954 | 13.997 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLU | -1 | -0.828 | -0.876 | 15.084 | 1.405 | 1.405 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | 0.022 | 0.006 | 14.866 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | LYS | 1 | 0.872 | 0.940 | 16.541 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LYS | 1 | 0.838 | 0.917 | 19.445 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | VAL | 0 | -0.050 | -0.013 | 19.074 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LYS | 1 | 0.932 | 0.972 | 20.417 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | PRO | 0 | -0.012 | 0.004 | 16.714 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | THR | 0 | -0.010 | -0.023 | 19.135 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | VAL | 0 | 0.000 | -0.003 | 14.393 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.002 | 0.007 | 11.435 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.004 | -0.001 | 8.184 | -0.676 | -0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASN | 0 | -0.018 | -0.032 | 4.702 | -0.183 | -0.056 | -0.001 | -0.008 | -0.119 | 0.000 |
38 | A | 38 | ALA | 0 | -0.004 | 0.017 | 2.669 | -1.203 | 0.305 | 2.246 | -1.349 | -2.405 | 0.012 |
39 | A | 39 | ALA | 0 | 0.049 | 0.017 | 2.174 | -27.040 | -26.564 | 8.475 | -3.952 | -5.000 | -0.064 |
40 | A | 40 | ASN | 0 | 0.037 | -0.005 | 1.718 | 1.793 | 2.121 | 8.155 | -2.817 | -5.667 | -0.031 |
41 | A | 41 | VAL | 0 | 0.037 | 0.013 | 3.429 | 2.423 | 2.707 | 0.024 | 0.032 | -0.340 | 0.000 |
42 | A | 42 | TYR | 0 | 0.010 | 0.003 | 6.364 | 1.691 | 1.691 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LEU | 0 | -0.019 | 0.007 | 5.305 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | LYS | 1 | 0.853 | 0.926 | 4.477 | 8.516 | 8.722 | -0.001 | -0.036 | -0.169 | 0.000 |
45 | A | 45 | HIS | 0 | 0.003 | -0.015 | 2.479 | -16.056 | -14.383 | 1.235 | -1.106 | -1.802 | -0.018 |
46 | A | 46 | GLY | 0 | 0.023 | 0.006 | 3.230 | 2.964 | 3.392 | 0.029 | -0.124 | -0.333 | 0.000 |
47 | A | 47 | GLY | 0 | 0.019 | 0.002 | 3.143 | 3.230 | 3.639 | 0.013 | -0.085 | -0.337 | 0.000 |
48 | A | 48 | GLY | 0 | -0.004 | 0.010 | 3.183 | -7.997 | -6.919 | 0.068 | -0.516 | -0.629 | -0.004 |
49 | A | 49 | VAL | 0 | 0.029 | 0.005 | 4.450 | -1.931 | -1.490 | 0.000 | -0.045 | -0.396 | 0.000 |
50 | A | 50 | ALA | 0 | 0.037 | 0.033 | 2.111 | 0.279 | 0.454 | 2.063 | -0.734 | -1.503 | -0.004 |
51 | A | 51 | GLY | 0 | -0.015 | -0.007 | 4.044 | 2.814 | 2.983 | 0.000 | -0.029 | -0.140 | 0.000 |
52 | A | 52 | ALA | 0 | -0.035 | -0.013 | 5.704 | 1.463 | 1.463 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LEU | 0 | 0.042 | 0.010 | 7.153 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASN | 0 | 0.067 | 0.020 | 7.594 | 1.218 | 1.218 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.932 | 0.969 | 9.227 | 4.509 | 4.509 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | 0.011 | 0.031 | 11.493 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | THR | 0 | -0.002 | 0.014 | 12.113 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASN | 0 | -0.019 | -0.015 | 14.267 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASN | 0 | 0.000 | -0.001 | 11.660 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ALA | 0 | 0.015 | 0.018 | 13.074 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | MET | 0 | 0.019 | 0.027 | 8.857 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLN | 0 | -0.029 | -0.028 | 7.111 | -1.750 | -1.750 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | VAL | 0 | -0.008 | 0.003 | 10.230 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLU | -1 | -0.729 | -0.846 | 13.468 | -2.591 | -2.591 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | -0.012 | -0.019 | 8.924 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ASP | -1 | -0.819 | -0.896 | 10.504 | -5.861 | -5.861 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ASP | -1 | -0.918 | -0.943 | 12.329 | -2.163 | -2.163 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | TYR | 0 | 0.023 | -0.001 | 12.193 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ILE | 0 | -0.030 | -0.018 | 9.883 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.048 | -0.020 | 13.265 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | THR | 0 | -0.042 | -0.005 | 16.429 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.089 | -0.054 | 15.734 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLY | 0 | 0.022 | 0.031 | 15.154 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | -0.050 | -0.039 | 11.100 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.037 | -0.010 | 8.554 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LYS | 1 | 0.975 | 0.989 | 11.134 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.028 | 0.012 | 8.225 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLY | 0 | 0.021 | 0.013 | 8.997 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.014 | 0.004 | 10.515 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | SER | 0 | -0.030 | -0.048 | 10.133 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | CYS | 0 | -0.043 | 0.002 | 11.416 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | 0.011 | 0.012 | 12.174 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | 0.012 | 0.015 | 11.366 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | SER | 0 | 0.055 | 0.025 | 14.684 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLY | 0 | -0.021 | -0.006 | 14.209 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | HIS | 0 | -0.053 | -0.050 | 14.002 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASN | 0 | -0.045 | -0.038 | 16.460 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | -0.023 | -0.003 | 12.750 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | 0.023 | 0.009 | 15.638 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.894 | 0.986 | 17.635 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | HIS | 0 | 0.043 | 0.013 | 16.367 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | CYS | 0 | -0.031 | -0.020 | 9.843 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | LEU | 0 | -0.033 | 0.006 | 11.757 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | HIS | 0 | 0.038 | 0.004 | 7.697 | -1.042 | -1.042 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | VAL | 0 | 0.020 | 0.005 | 7.449 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | VAL | 0 | -0.044 | 0.004 | 5.193 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLY | 0 | 0.066 | 0.035 | 4.408 | -0.615 | -0.462 | -0.001 | -0.017 | -0.135 | 0.000 |
98 | A | 98 | PRO | 0 | -0.016 | 0.000 | 5.369 | -3.169 | -3.114 | -0.001 | -0.003 | -0.051 | 0.000 |
99 | A | 99 | ASN | 0 | -0.005 | -0.009 | 5.377 | 6.776 | 6.776 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | VAL | 0 | 0.059 | 0.018 | 6.503 | -1.729 | -1.729 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ASN | 0 | -0.024 | -0.008 | 7.034 | -1.017 | -1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.865 | 0.943 | 8.442 | 3.250 | 3.250 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | 0.018 | 0.013 | 10.795 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.868 | -0.921 | 8.302 | -2.332 | -2.332 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ASP | -1 | -0.786 | -0.902 | 11.708 | 2.855 | 2.855 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | 0.065 | 0.015 | 10.742 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | -0.060 | -0.012 | 11.600 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | LEU | 0 | -0.007 | -0.009 | 10.633 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LEU | 0 | -0.031 | -0.019 | 6.707 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LYS | 1 | 0.921 | 0.962 | 9.584 | -2.440 | -2.440 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | SER | 0 | 0.007 | 0.006 | 12.367 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ALA | 0 | 0.012 | 0.002 | 7.897 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | TYR | 0 | 0.036 | 0.001 | 8.459 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLU | -1 | -0.857 | -0.926 | 11.539 | 1.432 | 1.432 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASN | 0 | -0.048 | -0.006 | 11.531 | -0.960 | -0.960 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PHE | 0 | 0.064 | 0.010 | 9.239 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ASN | 0 | -0.026 | -0.005 | 14.597 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLN | 0 | -0.044 | -0.009 | 17.484 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | HIS | 0 | -0.004 | -0.004 | 16.363 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLU | -1 | -0.932 | -0.965 | 19.297 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | VAL | 0 | -0.004 | -0.014 | 19.429 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LEU | 0 | -0.022 | 0.023 | 13.783 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | LEU | 0 | -0.021 | 0.011 | 12.977 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ALA | 0 | 0.017 | 0.001 | 10.015 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | PRO | 0 | -0.027 | 0.002 | 5.653 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.004 | -0.006 | 7.093 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | 0.011 | 0.012 | 3.966 | 6.352 | 6.787 | 0.005 | -0.110 | -0.330 | 0.000 |
128 | A | 128 | SER | 0 | 0.018 | -0.022 | 2.326 | -8.213 | -7.355 | 4.133 | -2.087 | -2.903 | 0.020 |
129 | A | 129 | ALA | 0 | -0.002 | 0.014 | 3.312 | -2.862 | -4.136 | 0.529 | 1.893 | -1.148 | 0.001 |
130 | A | 130 | GLY | 0 | 0.011 | 0.015 | 1.992 | -9.813 | -12.688 | 7.358 | -1.976 | -2.508 | 0.018 |
131 | A | 131 | ILE | 0 | -0.029 | -0.036 | 2.136 | -5.263 | -6.319 | 3.802 | 1.492 | -4.238 | -0.001 |
132 | A | 132 | PHE | 0 | -0.033 | -0.015 | 2.358 | -30.389 | -25.801 | 13.191 | -5.261 | -12.518 | -0.031 |
133 | A | 133 | GLY | 0 | 0.034 | 0.021 | 3.914 | -4.121 | -3.872 | 0.014 | -0.047 | -0.216 | 0.000 |
134 | A | 134 | ALA | 0 | 0.016 | 0.016 | 5.190 | -3.223 | -3.215 | -0.001 | -0.002 | -0.005 | 0.000 |
135 | A | 135 | ASP | -1 | -0.817 | -0.919 | 6.880 | 7.948 | 7.948 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PRO | 0 | -0.005 | -0.018 | 7.781 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ILE | 0 | 0.018 | 0.010 | 9.322 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | HIS | 0 | 0.005 | 0.011 | 10.746 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.019 | -0.025 | 6.946 | -1.501 | -1.501 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | LEU | 0 | 0.001 | -0.003 | 9.950 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ARG | 1 | 0.888 | 0.932 | 12.673 | -3.632 | -3.632 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | VAL | 0 | 0.009 | 0.012 | 11.641 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | CYS | 0 | -0.013 | 0.003 | 11.470 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | VAL | 0 | -0.031 | -0.012 | 13.204 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ASP | -1 | -0.765 | -0.839 | 16.663 | 2.518 | 2.518 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | THR | 0 | -0.090 | -0.045 | 14.494 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | VAL | 0 | -0.047 | -0.012 | 13.805 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ARG | 1 | 0.908 | 0.947 | 16.904 | -1.562 | -1.562 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | THR | 0 | -0.017 | 0.012 | 18.259 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ASN | 0 | -0.045 | -0.011 | 19.220 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | VAL | 0 | 0.033 | 0.011 | 13.490 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | TYR | 0 | -0.009 | -0.004 | 15.869 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LEU | 0 | 0.034 | 0.003 | 10.601 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ALA | 0 | -0.012 | -0.005 | 11.386 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | VAL | 0 | -0.002 | 0.007 | 10.057 | 1.407 | 1.407 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | PHE | 0 | 0.019 | 0.004 | 10.397 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASP | -1 | -0.803 | -0.907 | 11.644 | 2.966 | 2.966 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LYS | 1 | 0.968 | 0.987 | 13.462 | -1.383 | -1.383 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ASN | 0 | 0.049 | 0.021 | 16.481 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | LEU | 0 | 0.016 | 0.015 | 9.562 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | 0.023 | -0.003 | 14.074 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ASP | -1 | -0.857 | -0.936 | 15.329 | 2.411 | 2.411 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | LYS | 1 | 0.837 | 0.922 | 15.805 | -3.091 | -3.091 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LEU | 0 | -0.022 | -0.008 | 11.552 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | VAL | 0 | 0.009 | 0.006 | 16.039 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | SER | 0 | -0.035 | -0.020 | 19.170 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | SER | 0 | -0.005 | 0.002 | 17.704 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PHE | 0 | 0.008 | -0.001 | 18.202 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | LEU | 0 | -0.056 | -0.039 | 20.299 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLU | -1 | -0.928 | -0.967 | 22.804 | 1.983 | 1.983 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | MET | 0 | -0.115 | -0.043 | 22.203 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LYS | 0 | -0.024 | 0.001 | 23.128 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 306 | HOH | 0 | 0.015 | 0.017 | 21.570 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 309 | HOH | 0 | -0.003 | -0.002 | 13.076 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 313 | HOH | 0 | -0.041 | -0.037 | 16.567 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 315 | HOH | 0 | -0.010 | -0.007 | 17.575 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 318 | HOH | 0 | -0.058 | -0.042 | 19.585 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 319 | HOH | 0 | -0.011 | -0.011 | 16.536 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 321 | HOH | 0 | -0.048 | -0.031 | 21.539 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 324 | HOH | 0 | -0.024 | -0.024 | 16.783 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 329 | HOH | 0 | 0.033 | 0.020 | 14.535 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 330 | HOH | 0 | -0.020 | -0.005 | 19.704 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 331 | HOH | 0 | -0.030 | -0.030 | 19.862 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 333 | HOH | 0 | -0.020 | -0.009 | 1.877 | -4.945 | -7.334 | 6.650 | -2.250 | -2.011 | 0.025 |
186 | A | 334 | HOH | 0 | -0.002 | -0.011 | 12.334 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 336 | HOH | 0 | 0.006 | -0.004 | 14.860 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 338 | HOH | 0 | -0.002 | -0.016 | 18.879 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 341 | HOH | 0 | -0.008 | -0.010 | 13.815 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 342 | HOH | 0 | -0.034 | -0.023 | 13.352 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 344 | HOH | 0 | -0.012 | -0.013 | 2.211 | -16.812 | -13.517 | 3.249 | -3.239 | -3.304 | -0.020 |
192 | A | 346 | HOH | 0 | -0.047 | -0.033 | 14.881 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 347 | HOH | 0 | 0.011 | -0.005 | 1.644 | -18.463 | -26.583 | 16.075 | -5.376 | -2.578 | 0.050 |
194 | A | 349 | HOH | 0 | 0.012 | 0.005 | 16.229 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 350 | HOH | 0 | -0.039 | -0.029 | 5.839 | -2.057 | -2.057 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 352 | HOH | 0 | -0.004 | -0.020 | 12.157 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 353 | HOH | 0 | -0.019 | -0.017 | 16.241 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 356 | HOH | 0 | -0.011 | -0.013 | 19.844 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 357 | HOH | 0 | 0.003 | -0.002 | 13.171 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 358 | HOH | 0 | -0.019 | -0.025 | 2.162 | -5.494 | -4.460 | 1.713 | -1.341 | -1.405 | -0.014 |
201 | A | 360 | HOH | 0 | -0.006 | -0.012 | 7.487 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 363 | HOH | 0 | -0.024 | -0.013 | 19.528 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 368 | HOH | 0 | 0.006 | -0.009 | 5.506 | -2.071 | -2.071 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 369 | HOH | 0 | 0.033 | 0.014 | 13.822 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 370 | HOH | 0 | 0.061 | 0.037 | 22.638 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 380 | HOH | 0 | -0.005 | -0.017 | 15.256 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |