![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K95K3
Calculation Name: 4W6R-M-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4W6R
Chain ID: M
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1946986.854913 |
---|---|
FMO2-HF: Nuclear repulsion | 1874958.131377 |
FMO2-HF: Total energy | -72028.723536 |
FMO2-MP2: Total energy | -72240.984866 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029508/ligand_interaction/ligand_F029508.png)
Ligand Interaction
![ligand interaction](./Kdata/F029508/ligand_interaction/ligand_interaction_F029508.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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(M:6:GLU)
Summations of interaction energy for
fragment #1(M:6:GLU)
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. |
-26.148 | -22.309 | 0.358 | -1.664 | -2.533 | 0.004 |
Interaction energy analysis for fragmet #1(M:6:GLU)
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 | M | 8 | PHE | 0 | -0.019 | -0.013 | 3.018 | -8.322 | -5.715 | -0.001 | -1.184 | -1.421 | 0.001 |
4 | M | 9 | THR | 0 | -0.051 | -0.005 | 2.638 | -7.468 | -6.260 | 0.360 | -0.478 | -1.091 | 0.003 |
5 | M | 10 | GLY | 0 | -0.011 | -0.002 | 5.268 | -2.412 | -2.388 | -0.001 | -0.002 | -0.021 | 0.000 |
6 | M | 11 | VAL | 0 | -0.020 | -0.019 | 9.029 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | M | 12 | VAL | 0 | 0.032 | 0.016 | 7.932 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | M | 13 | PRO | 0 | -0.010 | 0.003 | 11.303 | -1.057 | -1.057 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | M | 14 | ILE | 0 | -0.018 | -0.015 | 13.361 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | M | 15 | LEU | 0 | 0.002 | 0.014 | 15.683 | -0.978 | -0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | M | 16 | ILE | 0 | -0.038 | -0.016 | 17.926 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | M | 17 | GLU | -1 | -0.891 | -0.959 | 20.300 | 11.591 | 11.591 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | M | 18 | LEU | 0 | -0.012 | 0.002 | 23.054 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | M | 19 | ASP | -1 | -0.869 | -0.933 | 25.628 | 9.966 | 9.966 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | M | 20 | GLY | 0 | 0.022 | -0.016 | 28.816 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | M | 21 | ASP | -1 | -0.904 | -0.957 | 31.437 | 8.226 | 8.226 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | M | 22 | VAL | 0 | -0.002 | -0.018 | 34.321 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | M | 23 | ASN | 0 | -0.023 | -0.001 | 36.731 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | M | 24 | GLY | 0 | 0.004 | 0.011 | 39.321 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | M | 25 | HIS | 0 | -0.027 | -0.015 | 39.247 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | M | 26 | LYS | 1 | 0.948 | 0.987 | 36.167 | -7.378 | -7.378 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | M | 27 | PHE | 0 | -0.032 | -0.025 | 33.990 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | M | 28 | PHE | 0 | -0.015 | 0.012 | 29.915 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | M | 29 | VAL | 0 | -0.035 | -0.018 | 26.540 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | M | 30 | ARG | 1 | 0.971 | 0.989 | 23.778 | -11.512 | -11.512 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | M | 31 | GLY | 0 | -0.041 | -0.028 | 23.441 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | M | 32 | GLU | -1 | -1.001 | -0.997 | 21.493 | 12.106 | 12.106 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | M | 33 | GLY | 0 | 0.060 | 0.043 | 16.612 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | M | 43 | SER | 0 | -0.009 | -0.011 | 18.277 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | M | 44 | LEU | 0 | -0.035 | -0.025 | 17.444 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | M | 45 | LYS | 1 | 0.818 | 0.916 | 21.326 | -10.654 | -10.654 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | M | 46 | PHE | 0 | 0.025 | -0.001 | 21.311 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | M | 47 | ILE | 0 | 0.014 | -0.005 | 26.493 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | M | 48 | ALA | 0 | 0.017 | 0.022 | 29.585 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | M | 49 | THR | 0 | -0.056 | -0.037 | 30.464 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | M | 50 | THR | 0 | 0.031 | 0.019 | 33.003 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | M | 51 | GLY | 0 | -0.001 | -0.011 | 35.283 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | M | 52 | LYS | 1 | 0.798 | 0.893 | 36.032 | -7.818 | -7.818 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | M | 53 | LEU | 0 | -0.004 | 0.001 | 31.078 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | M | 54 | PRO | 0 | -0.041 | 0.012 | 33.968 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | M | 55 | VAL | 0 | 0.034 | -0.003 | 33.296 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | M | 56 | PRO | 0 | 0.034 | 0.026 | 34.196 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | M | 57 | TRP | 0 | 0.085 | 0.011 | 27.868 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | M | 58 | PRO | 0 | 0.019 | 0.001 | 29.207 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | M | 59 | THR | 0 | -0.045 | -0.024 | 28.662 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | M | 60 | LEU | 0 | 0.044 | 0.023 | 27.507 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | M | 61 | VAL | 0 | 0.028 | 0.030 | 23.701 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | M | 62 | THR | 0 | -0.030 | -0.039 | 22.761 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | M | 63 | THR | 0 | -0.091 | -0.052 | 22.122 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | M | 64 | LEU | 0 | 0.033 | 0.033 | 21.980 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | M | 65 | ALA | 0 | -0.018 | -0.027 | 18.112 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | M | 68 | VAL | 0 | 0.070 | 0.030 | 13.288 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | M | 69 | GLN | 0 | -0.019 | -0.018 | 13.525 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | M | 70 | CYS | 0 | -0.002 | 0.024 | 8.483 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | M | 71 | PHE | 0 | 0.090 | 0.045 | 8.448 | 1.817 | 1.817 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | M | 72 | SER | 0 | -0.060 | -0.021 | 10.527 | -1.096 | -1.096 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | M | 73 | ARG | 1 | 0.960 | 0.991 | 9.620 | -17.130 | -17.130 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | M | 74 | TYR | 0 | 0.018 | -0.007 | 7.686 | -2.609 | -2.609 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | M | 75 | PRO | 0 | -0.035 | -0.021 | 10.494 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | M | 76 | ASP | -1 | -0.825 | -0.928 | 12.419 | 24.177 | 24.177 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | M | 77 | HIS | 0 | -0.004 | -0.011 | 13.611 | 1.195 | 1.195 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | M | 78 | MET | 0 | -0.062 | -0.028 | 13.480 | -1.030 | -1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | M | 79 | LYS | 1 | 0.859 | 0.967 | 8.762 | -28.314 | -28.314 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | M | 80 | ARG | 1 | 1.006 | 1.014 | 8.694 | -19.937 | -19.937 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | M | 96 | ARG | 1 | 0.849 | 0.912 | 20.216 | -12.443 | -12.443 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | M | 97 | THR | 0 | -0.065 | -0.034 | 25.663 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | M | 98 | ILE | 0 | -0.017 | -0.021 | 26.408 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | M | 99 | TYR | 0 | 0.030 | 0.017 | 30.346 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | M | 100 | PHE | 0 | -0.021 | -0.009 | 31.421 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | M | 101 | LYS | 1 | 0.947 | 1.003 | 35.336 | -7.491 | -7.491 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | M | 102 | CYS | 0 | -0.141 | -0.097 | 37.614 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | M | 103 | ASP | -1 | -0.826 | -0.934 | 38.394 | 7.272 | 7.272 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | M | 104 | GLY | 0 | 0.118 | 0.084 | 37.830 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | M | 105 | THR | 0 | -0.082 | -0.043 | 34.240 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | M | 106 | TYR | 0 | 0.010 | -0.002 | 29.552 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | M | 107 | LYS | 1 | 0.928 | 0.968 | 29.589 | -8.351 | -8.351 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | M | 108 | THR | 0 | 0.006 | 0.000 | 24.700 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | M | 109 | ARG | 1 | 0.857 | 0.914 | 23.327 | -11.475 | -11.475 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | M | 110 | ALA | 0 | 0.007 | -0.007 | 20.068 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | M | 111 | GLU | -1 | -0.862 | -0.932 | 17.740 | 14.174 | 14.174 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | M | 112 | VAL | 0 | 0.023 | 0.024 | 12.672 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | M | 113 | LYS | 1 | 0.801 | 0.892 | 13.327 | -14.441 | -14.441 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | M | 114 | PHE | 0 | -0.043 | -0.010 | 13.820 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | M | 115 | GLU | -1 | -0.869 | -0.961 | 7.452 | 30.384 | 30.384 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | M | 116 | GLY | 0 | -0.035 | -0.009 | 9.319 | 1.526 | 1.526 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | M | 117 | ASP | -1 | -0.916 | -0.960 | 11.840 | 17.460 | 17.460 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | M | 118 | THR | 0 | -0.039 | 0.001 | 12.086 | 1.099 | 1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | M | 119 | LEU | 0 | -0.015 | 0.005 | 9.858 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | M | 120 | VAL | 0 | -0.024 | -0.029 | 12.941 | -1.046 | -1.046 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | M | 121 | ASN | 0 | 0.030 | 0.007 | 16.024 | 0.982 | 0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | M | 122 | ARG | 1 | 0.914 | 0.979 | 18.212 | -13.585 | -13.585 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | M | 123 | ILE | 0 | -0.005 | -0.014 | 20.980 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | M | 124 | GLU | -1 | -0.789 | -0.862 | 23.579 | 10.133 | 10.133 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | M | 125 | LEU | 0 | -0.007 | -0.016 | 26.983 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | M | 126 | LYS | 1 | 0.886 | 0.943 | 29.509 | -9.746 | -9.746 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | M | 127 | GLY | 0 | 0.009 | -0.003 | 32.859 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | M | 128 | ILE | 0 | -0.063 | -0.039 | 34.889 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | M | 129 | ASP | -1 | -0.845 | -0.939 | 37.916 | 7.580 | 7.580 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | M | 130 | PHE | 0 | -0.010 | 0.010 | 34.529 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | M | 131 | LYS | 1 | 0.851 | 0.912 | 40.619 | -6.424 | -6.424 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | M | 132 | GLU | -1 | -0.849 | -0.938 | 43.588 | 6.365 | 6.365 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | M | 133 | ASP | -1 | -0.845 | -0.884 | 44.811 | 6.569 | 6.569 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | M | 134 | GLY | 0 | 0.043 | 0.018 | 42.741 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | M | 135 | ASN | 0 | -0.010 | -0.029 | 40.533 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | M | 136 | ILE | 0 | -0.028 | 0.005 | 35.620 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | M | 137 | LEU | 0 | -0.012 | -0.003 | 38.331 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | M | 138 | GLY | 0 | 0.030 | 0.023 | 40.677 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | M | 139 | HIS | 0 | -0.159 | -0.078 | 38.936 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | M | 140 | LYS | 1 | 0.907 | 0.945 | 40.107 | -6.717 | -6.717 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | M | 141 | LEU | 0 | -0.056 | -0.016 | 34.236 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | M | 142 | GLU | -1 | -0.798 | -0.883 | 35.817 | 7.946 | 7.946 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | M | 143 | TYR | 0 | -0.082 | -0.048 | 32.995 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | M | 144 | ASN | 0 | 0.004 | -0.023 | 30.722 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | M | 145 | PHE | 0 | -0.020 | 0.001 | 25.152 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | M | 146 | ASN | 0 | -0.009 | -0.012 | 28.379 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | M | 147 | SER | 0 | -0.065 | -0.055 | 24.453 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | M | 148 | HIS | 0 | 0.073 | 0.043 | 24.525 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | M | 149 | LYS | 1 | 0.923 | 0.968 | 22.481 | -10.104 | -10.104 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | M | 150 | VAL | 0 | -0.016 | -0.009 | 19.492 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | M | 151 | TYR | 0 | 0.034 | 0.025 | 20.017 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | M | 152 | ILE | 0 | 0.030 | 0.014 | 15.462 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | M | 153 | THR | 0 | -0.020 | -0.008 | 19.420 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | M | 154 | ALA | 0 | 0.039 | 0.019 | 19.163 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | M | 155 | ASP | -1 | -0.800 | -0.906 | 20.000 | 11.290 | 11.290 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | M | 156 | LYS | 1 | 1.002 | 0.978 | 21.618 | -12.084 | -12.084 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | M | 157 | GLN | 0 | -0.030 | 0.027 | 22.807 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | M | 158 | ASN | 0 | 0.004 | -0.026 | 21.975 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | M | 159 | ASN | 0 | -0.072 | -0.019 | 19.407 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | M | 160 | GLY | 0 | 0.054 | 0.019 | 17.293 | 0.802 | 0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | M | 161 | ILE | 0 | -0.040 | -0.012 | 14.669 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | M | 162 | LYS | 1 | 0.825 | 0.911 | 18.745 | -11.705 | -11.705 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | M | 163 | ALA | 0 | 0.010 | -0.007 | 19.935 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | M | 164 | ASN | 0 | -0.006 | 0.005 | 22.031 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | M | 165 | PHE | 0 | -0.007 | -0.012 | 22.269 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | M | 166 | THR | 0 | -0.008 | 0.004 | 26.472 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | M | 167 | ILE | 0 | -0.028 | 0.004 | 25.455 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | M | 168 | ARG | 1 | 0.946 | 0.959 | 29.488 | -8.758 | -8.758 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | M | 169 | HIS | 0 | -0.011 | 0.002 | 29.844 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | M | 170 | ASN | 0 | 0.059 | 0.028 | 33.683 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | M | 171 | VAL | 0 | -0.038 | -0.014 | 36.248 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | M | 172 | GLU | -1 | -0.897 | -0.957 | 39.477 | 7.222 | 7.222 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | M | 173 | ASP | -1 | -0.953 | -0.969 | 41.704 | 6.552 | 6.552 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | M | 174 | GLY | 0 | -0.017 | -0.005 | 42.161 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | M | 175 | SER | 0 | -0.061 | -0.018 | 42.113 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | M | 176 | VAL | 0 | 0.001 | -0.023 | 36.136 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | M | 177 | GLN | 0 | 0.027 | 0.023 | 36.610 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | M | 178 | LEU | 0 | -0.032 | -0.041 | 33.138 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | M | 179 | ALA | 0 | 0.063 | 0.028 | 30.881 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | M | 180 | ASP | -1 | -0.885 | -0.918 | 30.283 | 9.085 | 9.085 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | M | 181 | HIS | 0 | 0.006 | 0.012 | 25.208 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | M | 182 | TYR | 0 | -0.049 | -0.031 | 27.042 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | M | 183 | GLN | 0 | 0.055 | 0.029 | 18.602 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | M | 201 | LEU | 0 | 0.002 | -0.019 | 14.421 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | M | 202 | SER | 0 | -0.065 | -0.010 | 18.081 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | M | 203 | THR | 0 | 0.002 | -0.030 | 18.857 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | M | 204 | GLN | 0 | -0.006 | 0.009 | 20.693 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | M | 205 | THR | 0 | -0.013 | -0.025 | 21.596 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | M | 206 | ILE | 0 | 0.009 | 0.012 | 23.944 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | M | 207 | LEU | 0 | -0.021 | 0.004 | 25.734 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | M | 208 | SER | 0 | -0.026 | -0.012 | 27.853 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | M | 209 | LYS | 1 | 0.982 | 0.978 | 29.983 | -8.000 | -8.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | M | 210 | ASP | -1 | -0.790 | -0.879 | 30.801 | 9.365 | 9.365 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | M | 211 | LEU | 0 | -0.017 | -0.053 | 32.684 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | M | 212 | ASN | 0 | -0.087 | -0.024 | 34.558 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | M | 213 | GLU | -1 | -0.748 | -0.831 | 31.582 | 9.224 | 9.224 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | M | 214 | LYS | 1 | 0.936 | 0.946 | 35.908 | -7.112 | -7.112 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | M | 215 | ARG | 1 | 0.861 | 0.927 | 31.826 | -9.200 | -9.200 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | M | 216 | ASP | -1 | -0.722 | -0.828 | 34.825 | 8.441 | 8.441 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | M | 217 | HIS | 0 | -0.023 | -0.017 | 30.549 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | M | 218 | MET | 0 | 0.001 | 0.015 | 26.451 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | M | 219 | VAL | 0 | 0.009 | 0.027 | 25.842 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | M | 220 | LEU | 0 | -0.055 | -0.037 | 21.560 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | M | 221 | LEU | 0 | 0.042 | 0.019 | 21.378 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | M | 222 | GLU | -1 | -0.855 | -0.917 | 18.758 | 12.800 | 12.800 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | M | 223 | TYR | 0 | -0.002 | 0.012 | 17.365 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | M | 224 | VAL | 0 | 0.000 | -0.005 | 15.440 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | M | 225 | THR | 0 | -0.003 | -0.003 | 14.632 | 1.077 | 1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | M | 226 | ALA | 0 | 0.031 | 0.025 | 13.889 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | M | 227 | ALA | 0 | 0.016 | -0.018 | 15.731 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | M | 228 | GLY | 0 | 0.005 | 0.004 | 18.545 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | M | 229 | ILE | 0 | -0.010 | -0.007 | 16.910 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | M | 230 | THR | 0 | 0.004 | 0.013 | 19.515 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |