![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VQJL1
Calculation Name: 3RD3-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3RD3
Chain ID: A
UniProt ID: Q9I1S1
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 186 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1957892.198777 |
---|---|
FMO2-HF: Nuclear repulsion | 1883055.318923 |
FMO2-HF: Total energy | -74836.879854 |
FMO2-MP2: Total energy | -75050.041744 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036484/ligand_interaction/ligand_F036484.png)
Ligand Interaction
![ligand interaction](./Kdata/F036484/ligand_interaction/ligand_interaction_F036484.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(A:7:ASP)
Summations of interaction energy for
fragment #1(A:7: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. |
-65.053 | -60.612 | 0.04 | -2.215 | -2.265 | 0.011 |
Interaction energy analysis for fragmet #1(A:7: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 | A | 9 | ARG | 1 | 0.963 | 0.993 | 3.645 | -47.960 | -44.585 | 0.018 | -1.855 | -1.537 | 0.010 |
4 | A | 10 | GLN | 0 | -0.001 | -0.020 | 3.343 | -6.406 | -5.847 | 0.024 | -0.158 | -0.425 | 0.000 |
5 | A | 11 | HIS | 0 | 0.013 | 0.014 | 4.225 | -5.209 | -4.796 | -0.001 | -0.198 | -0.214 | 0.001 |
6 | A | 12 | LEU | 0 | -0.003 | -0.015 | 6.012 | -5.728 | -5.728 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | LEU | 0 | -0.022 | 0.004 | 7.917 | -3.461 | -3.461 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | ASP | -1 | -0.818 | -0.906 | 7.781 | 26.015 | 26.015 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | THR | 0 | -0.074 | -0.053 | 9.843 | -2.749 | -2.749 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | GLY | 0 | 0.003 | -0.004 | 11.733 | -1.688 | -1.688 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | TYR | 0 | -0.034 | -0.014 | 13.038 | -1.699 | -1.699 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | ARG | 1 | 0.963 | 0.982 | 10.807 | -23.120 | -23.120 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ILE | 0 | -0.003 | 0.003 | 15.717 | -0.983 | -0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | MET | 0 | 0.007 | 0.021 | 17.383 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | ALA | 0 | 0.026 | 0.007 | 18.715 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | VAL | 0 | 0.009 | 0.007 | 20.607 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | LYS | 1 | 0.849 | 0.917 | 21.967 | -14.180 | -14.180 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | GLY | 0 | 0.036 | 0.050 | 22.531 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | PHE | 0 | -0.047 | -0.048 | 18.622 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | SER | 0 | -0.006 | -0.009 | 22.106 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | GLY | 0 | 0.041 | 0.035 | 25.178 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | VAL | 0 | -0.021 | 0.005 | 19.663 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | GLY | 0 | 0.020 | 0.016 | 21.858 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | LEU | 0 | 0.004 | -0.016 | 15.842 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | ASN | 0 | 0.009 | -0.007 | 17.761 | 1.094 | 1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | GLU | -1 | -0.772 | -0.873 | 18.859 | 14.360 | 14.360 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | ILE | 0 | 0.016 | 0.015 | 13.870 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | LEU | 0 | -0.032 | -0.017 | 13.878 | 1.151 | 1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | GLN | 0 | -0.013 | -0.018 | 14.247 | 0.906 | 0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | SER | 0 | -0.033 | -0.009 | 15.445 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | ALA | 0 | -0.041 | -0.015 | 10.234 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | GLY | 0 | 0.022 | 0.024 | 10.445 | 1.990 | 1.990 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | VAL | 0 | -0.040 | -0.010 | 8.196 | 1.778 | 1.778 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | PRO | 0 | 0.039 | 0.011 | 10.102 | -2.688 | -2.688 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | LYS | 1 | 0.986 | 0.984 | 12.021 | -15.899 | -15.899 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | GLY | 0 | -0.015 | -0.012 | 13.891 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | SER | 0 | 0.034 | 0.008 | 8.237 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | PHE | 0 | 0.046 | 0.026 | 9.198 | 2.784 | 2.784 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | TYR | 0 | -0.024 | -0.028 | 11.453 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | HIS | 0 | -0.017 | 0.015 | 8.297 | -2.504 | -2.504 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | TYR | 0 | -0.031 | -0.021 | 4.644 | 1.023 | 1.117 | -0.001 | -0.004 | -0.089 | 0.000 |
42 | A | 48 | PHE | 0 | -0.027 | -0.007 | 9.374 | -1.455 | -1.455 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | LYS | 1 | 0.940 | 0.968 | 13.243 | -19.125 | -19.125 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | SER | 0 | -0.014 | -0.016 | 16.468 | -0.917 | -0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | LYS | 1 | 0.903 | 0.950 | 16.742 | -13.356 | -13.356 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | GLU | -1 | -0.781 | -0.873 | 18.525 | 13.746 | 13.746 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | GLN | 0 | 0.010 | -0.011 | 14.183 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | PHE | 0 | -0.007 | -0.001 | 11.238 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | GLY | 0 | 0.069 | 0.035 | 15.145 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | GLN | 0 | -0.003 | -0.021 | 17.893 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | ALA | 0 | -0.020 | 0.000 | 12.897 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | LEU | 0 | 0.006 | 0.009 | 12.785 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | LEU | 0 | 0.023 | 0.016 | 14.812 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | GLU | -1 | -0.928 | -0.944 | 15.698 | 17.889 | 17.889 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | ASP | -1 | -0.822 | -0.921 | 11.889 | 22.772 | 22.772 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | TYR | 0 | -0.027 | -0.002 | 14.780 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | PHE | 0 | 0.021 | 0.001 | 16.929 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | ARG | 1 | 0.766 | 0.879 | 12.740 | -20.185 | -20.185 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | VAL | 0 | 0.018 | 0.006 | 14.088 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | TYR | 0 | 0.006 | 0.011 | 17.356 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | LEU | 0 | -0.019 | -0.022 | 20.628 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | ALA | 0 | 0.033 | 0.026 | 19.571 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | ASP | -1 | -0.867 | -0.923 | 20.863 | 11.795 | 11.795 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | MET | 0 | -0.018 | -0.011 | 22.372 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | ASP | -1 | -0.779 | -0.854 | 24.773 | 10.867 | 10.867 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | GLN | 0 | -0.067 | -0.006 | 22.647 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | ARG | 1 | 0.834 | 0.913 | 24.873 | -11.341 | -11.341 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | PHE | 0 | -0.043 | -0.028 | 28.152 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | SER | 0 | -0.059 | -0.046 | 28.381 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | ALA | 0 | 0.024 | 0.024 | 29.863 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | PRO | 0 | 0.017 | 0.010 | 31.090 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | GLY | 0 | -0.022 | -0.019 | 34.099 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | LEU | 0 | -0.037 | 0.003 | 32.485 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | ASN | 0 | -0.016 | -0.006 | 36.448 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | ALA | 0 | 0.050 | 0.026 | 36.989 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | ARG | 1 | 0.833 | 0.875 | 37.000 | -6.912 | -6.912 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | GLU | -1 | -0.831 | -0.914 | 36.054 | 7.842 | 7.842 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | ARG | 1 | 0.808 | 0.897 | 32.908 | -8.307 | -8.307 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | LEU | 0 | 0.016 | 0.005 | 32.196 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | MET | 0 | -0.004 | -0.007 | 33.383 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | SER | 0 | -0.027 | -0.005 | 30.866 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | TYR | 0 | -0.017 | -0.022 | 26.651 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | TRP | 0 | 0.045 | 0.010 | 29.365 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | GLN | 0 | -0.063 | -0.034 | 31.110 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | LYS | 1 | 0.935 | 0.957 | 22.057 | -12.119 | -12.119 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | TRP | 0 | -0.058 | -0.034 | 26.478 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | LEU | 0 | -0.044 | -0.027 | 28.057 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | ASP | -1 | -0.845 | -0.909 | 27.849 | 9.702 | 9.702 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | ASN | 0 | -0.055 | -0.015 | 22.364 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | ALA | 0 | -0.042 | 0.000 | 23.898 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | CYS | 0 | 0.004 | 0.010 | 23.818 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | PRO | 0 | 0.005 | 0.003 | 26.999 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | PRO | 0 | 0.007 | -0.003 | 28.681 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | ASP | -1 | -0.804 | -0.895 | 24.499 | 11.048 | 11.048 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | GLU | -1 | -0.949 | -0.975 | 18.393 | 15.624 | 15.624 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | GLN | 0 | -0.024 | -0.008 | 22.564 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | ARG | 1 | 0.976 | 0.975 | 17.876 | -14.525 | -14.525 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | CYS | 0 | 0.007 | 0.021 | 21.181 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | LEU | 0 | 0.072 | 0.018 | 18.486 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | VAL | 0 | 0.074 | 0.057 | 23.115 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | VAL | 0 | -0.012 | -0.001 | 26.335 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | LYS | 1 | 0.774 | 0.887 | 23.110 | -12.477 | -12.477 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | LEU | 0 | -0.010 | -0.013 | 21.364 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | SER | 0 | -0.012 | -0.028 | 25.921 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | ALA | 0 | -0.055 | -0.016 | 29.241 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | GLU | -1 | -0.804 | -0.902 | 25.443 | 11.902 | 11.902 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | VAL | 0 | 0.024 | -0.005 | 28.736 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | ALA | 0 | -0.060 | -0.015 | 30.008 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | ASP | -1 | -0.880 | -0.937 | 29.458 | 10.005 | 10.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | LEU | 0 | -0.092 | -0.026 | 24.632 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | SER | 0 | -0.013 | -0.035 | 24.801 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | GLU | -1 | -0.808 | -0.903 | 27.711 | 9.760 | 9.760 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | SER | 0 | -0.026 | -0.018 | 24.481 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | MET | 0 | 0.022 | 0.033 | 20.841 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | ARG | 1 | 0.845 | 0.908 | 24.672 | -9.891 | -9.891 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | ILE | 0 | -0.042 | -0.038 | 27.516 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | THR | 0 | 0.023 | 0.013 | 21.450 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | LEU | 0 | -0.027 | -0.006 | 24.121 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | ARG | 1 | 0.840 | 0.922 | 25.784 | -9.838 | -9.838 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ASP | -1 | -0.822 | -0.897 | 26.619 | 10.367 | 10.367 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | GLY | 0 | -0.003 | -0.016 | 24.613 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | SER | 0 | -0.012 | -0.007 | 25.413 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | ASP | -1 | -0.890 | -0.962 | 28.280 | 9.142 | 9.142 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | GLY | 0 | -0.015 | 0.001 | 27.662 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | ILE | 0 | -0.023 | -0.022 | 25.515 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | ILE | 0 | 0.010 | 0.007 | 28.899 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | GLU | -1 | -0.903 | -0.950 | 31.631 | 8.397 | 8.397 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | ARG | 1 | 0.795 | 0.868 | 25.917 | -11.175 | -11.175 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | LEU | 0 | -0.011 | -0.004 | 31.730 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | VAL | 0 | -0.005 | 0.003 | 33.929 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | GLY | 0 | -0.018 | 0.000 | 35.224 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | CYS | 0 | -0.032 | -0.020 | 33.942 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | LEU | 0 | 0.002 | -0.001 | 36.033 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLY | 0 | -0.063 | -0.040 | 39.219 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | GLN | 0 | 0.042 | 0.024 | 34.969 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | GLY | 0 | 0.051 | 0.008 | 40.051 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | ARG | 1 | 0.812 | 0.913 | 41.635 | -7.086 | -7.086 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | ASP | -1 | -0.924 | -0.951 | 42.949 | 6.861 | 6.861 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | ASP | -1 | -0.833 | -0.897 | 41.049 | 7.239 | 7.239 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | GLY | 0 | -0.032 | -0.013 | 44.483 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | SER | 0 | -0.048 | -0.039 | 41.743 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | LEU | 0 | -0.081 | -0.054 | 39.429 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | ALA | 0 | 0.024 | 0.020 | 44.115 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | PRO | 0 | 0.001 | -0.010 | 45.943 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | CYS | 0 | -0.002 | 0.004 | 44.105 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | ASP | -1 | -0.850 | -0.919 | 44.432 | 6.907 | 6.907 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | ALA | 0 | 0.033 | -0.005 | 40.590 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | ARG | 1 | 0.997 | 1.008 | 39.674 | -7.147 | -7.147 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | HIS | 0 | 0.008 | 0.007 | 39.852 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | MET | 0 | 0.030 | 0.015 | 40.243 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | ALA | 0 | 0.009 | 0.016 | 36.039 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | SER | 0 | -0.004 | -0.011 | 36.398 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | ALA | 0 | -0.038 | -0.008 | 37.449 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | LEU | 0 | 0.019 | -0.003 | 36.530 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | TYR | 0 | 0.041 | -0.004 | 29.072 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | GLN | 0 | -0.044 | -0.027 | 33.610 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | LEU | 0 | -0.015 | 0.008 | 35.800 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | TRP | 0 | 0.047 | 0.018 | 31.766 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | LEU | 0 | -0.006 | 0.000 | 29.644 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | GLY | 0 | -0.006 | 0.001 | 32.148 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ALA | 0 | 0.024 | 0.016 | 34.167 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | SER | 0 | -0.023 | -0.021 | 28.928 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | LEU | 0 | -0.023 | -0.013 | 30.945 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | LEU | 0 | 0.015 | -0.002 | 32.189 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | SER | 0 | -0.015 | -0.032 | 31.587 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | LYS | 1 | 0.751 | 0.868 | 25.454 | -11.209 | -11.209 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | LEU | 0 | -0.070 | -0.014 | 30.866 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | HIS | 0 | 0.016 | -0.010 | 33.974 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | ARG | 1 | 0.864 | 0.944 | 29.522 | -10.014 | -10.014 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | SER | 0 | 0.017 | 0.013 | 32.916 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | PRO | 0 | 0.041 | 0.011 | 33.525 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | GLY | 0 | 0.074 | 0.045 | 34.526 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | PRO | 0 | -0.025 | -0.026 | 35.564 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | LEU | 0 | 0.016 | 0.015 | 30.631 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | GLU | -1 | -0.897 | -0.950 | 34.833 | 7.944 | 7.944 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | THR | 0 | -0.011 | 0.000 | 37.571 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | ALA | 0 | 0.026 | 0.029 | 35.678 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | MET | 0 | -0.012 | 0.009 | 35.845 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | GLN | 0 | -0.006 | -0.006 | 37.673 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | THR | 0 | -0.013 | -0.017 | 40.763 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | THR | 0 | -0.005 | -0.027 | 36.908 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | ARG | 1 | 0.913 | 0.947 | 36.710 | -7.896 | -7.896 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | SER | 0 | -0.047 | -0.010 | 41.993 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | LEU | 0 | -0.039 | -0.016 | 42.222 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | LEU | 0 | -0.026 | 0.006 | 38.793 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLU | -1 | -0.827 | -0.874 | 42.515 | 6.959 | 6.959 | 0.000 | 0.000 | 0.000 | 0.000 |