![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: GY541
Calculation Name: 2HXI-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2HXI
Chain ID: A
UniProt ID: O87854
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 197 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1925066.037227 |
---|---|
FMO2-HF: Nuclear repulsion | 1850617.613612 |
FMO2-HF: Total energy | -74448.423615 |
FMO2-MP2: Total energy | -74669.347084 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040489/ligand_interaction/ligand_F040489.png)
Ligand Interaction
![ligand interaction](./Kdata/F040489/ligand_interaction/ligand_interaction_F040489.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:6:ARG)
Summations of interaction energy for
fragment #1(A:6:ARG)
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. |
-21.204 | -20.082 | 2.091 | -0.388 | -2.827 | -0.024 |
Interaction energy analysis for fragmet #1(A:6:ARG)
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 | 8 | SER | 0 | 0.017 | -0.004 | 2.330 | -1.826 | -0.969 | 2.095 | -0.359 | -2.593 | -0.024 |
4 | A | 9 | THR | 0 | 0.027 | -0.021 | 4.565 | 0.846 | 0.845 | -0.001 | -0.010 | 0.011 | 0.000 |
5 | A | 10 | GLU | -1 | -0.919 | -0.956 | 7.529 | -19.661 | -19.661 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLN | 0 | 0.089 | 0.053 | 4.870 | -3.016 | -2.911 | -0.001 | -0.002 | -0.102 | 0.000 |
7 | A | 12 | ILE | 0 | -0.039 | -0.009 | 4.615 | 1.470 | 1.512 | -0.001 | -0.003 | -0.038 | 0.000 |
8 | A | 13 | LEU | 0 | -0.035 | -0.031 | 8.569 | 1.593 | 1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ASP | -1 | -0.777 | -0.865 | 11.661 | -17.002 | -17.002 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | ALA | 0 | 0.028 | 0.019 | 10.943 | 0.828 | 0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | ALA | 0 | -0.080 | -0.052 | 12.728 | 1.086 | 1.086 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ALA | 0 | -0.008 | -0.008 | 14.530 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | GLU | -1 | -0.906 | -0.948 | 15.175 | -16.845 | -16.845 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | LEU | 0 | -0.086 | -0.044 | 15.597 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | LEU | 0 | -0.094 | -0.051 | 18.546 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | LEU | 0 | -0.011 | -0.001 | 20.591 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | ALA | 0 | 0.025 | 0.002 | 22.610 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | GLY | 0 | -0.041 | 0.022 | 25.636 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | ASP | -1 | -0.938 | -1.012 | 25.712 | -10.991 | -10.991 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | ALA | 0 | -0.023 | 0.010 | 23.509 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | GLU | -1 | -0.782 | -0.869 | 23.099 | -11.614 | -11.614 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | THR | 0 | -0.015 | -0.001 | 23.573 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | PHE | 0 | 0.037 | 0.012 | 14.821 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | SER | 0 | -0.011 | -0.021 | 18.604 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | VAL | 0 | 0.056 | 0.022 | 13.005 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | ARG | 1 | 0.907 | 0.951 | 14.088 | 14.205 | 14.205 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | LYS | 1 | 0.845 | 0.930 | 15.326 | 11.719 | 11.719 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | LEU | 0 | 0.049 | 0.028 | 11.306 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | ALA | 0 | -0.050 | -0.040 | 10.587 | -1.340 | -1.340 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | ALA | 0 | 0.001 | 0.004 | 11.147 | -1.448 | -1.448 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | SER | 0 | 0.028 | 0.023 | 13.402 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | LEU | 0 | -0.043 | -0.014 | 7.754 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | GLY | 0 | 0.015 | 0.027 | 8.444 | -3.551 | -3.551 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | THR | 0 | -0.033 | -0.018 | 6.355 | -1.914 | -1.914 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ASP | -1 | -0.788 | -0.869 | 8.609 | -18.990 | -18.990 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | SER | 0 | 0.031 | 0.004 | 9.935 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | SER | 0 | -0.048 | -0.050 | 11.770 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | SER | 0 | -0.027 | -0.038 | 6.670 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | LEU | 0 | 0.006 | 0.020 | 6.707 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | TYR | 0 | -0.003 | -0.023 | 8.676 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | ARG | 1 | 0.928 | 0.959 | 9.356 | 21.800 | 21.800 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | HIS | 0 | -0.005 | 0.029 | 3.827 | 2.170 | 2.289 | -0.001 | -0.014 | -0.105 | 0.000 |
43 | A | 48 | PHE | 0 | 0.021 | 0.003 | 7.783 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | ARG | 1 | 0.874 | 0.942 | 10.942 | 15.960 | 15.960 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | ASN | 0 | 0.010 | -0.006 | 13.451 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | LYS | 1 | 1.006 | 0.998 | 14.865 | 12.553 | 12.553 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | THR | 0 | -0.010 | -0.003 | 16.147 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | GLU | -1 | -0.798 | -0.871 | 15.360 | -13.118 | -13.118 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | LEU | 0 | -0.004 | 0.014 | 11.000 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | LEU | 0 | -0.035 | -0.029 | 14.122 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | ARG | 1 | 0.857 | 0.912 | 17.437 | 12.110 | 12.110 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | ALA | 0 | 0.020 | 0.027 | 14.270 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | VAL | 0 | 0.006 | -0.008 | 14.671 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | ALA | 0 | 0.016 | 0.002 | 16.841 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | ASP | -1 | -0.784 | -0.857 | 18.652 | -11.930 | -11.930 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ARG | 1 | 0.845 | 0.898 | 14.531 | 16.338 | 16.338 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ILE | 0 | 0.011 | 0.022 | 19.443 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | LEU | 0 | 0.011 | 0.008 | 22.673 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | LEU | 0 | -0.052 | -0.036 | 19.761 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | SER | 0 | 0.001 | -0.002 | 22.949 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ALA | 0 | -0.008 | 0.008 | 24.492 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | MET | 0 | -0.067 | -0.021 | 26.853 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | ASP | -1 | -0.882 | -0.921 | 25.633 | -10.669 | -10.669 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | GLY | 0 | 0.002 | 0.007 | 27.557 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | TYR | 0 | -0.113 | -0.086 | 30.686 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | ARG | 1 | 0.928 | 0.956 | 32.789 | 8.332 | 8.332 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | PRO | 0 | -0.023 | 0.002 | 36.008 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | GLU | -1 | -0.960 | -0.976 | 38.553 | -6.886 | -6.886 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | GLY | 0 | 0.010 | 0.005 | 42.027 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | ASP | -1 | -0.810 | -0.906 | 44.287 | -6.448 | -6.448 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | TRP | 0 | 0.047 | 0.009 | 42.640 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | LYS | 1 | 0.808 | 0.888 | 42.016 | 5.955 | 5.955 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLN | 0 | 0.039 | 0.032 | 42.362 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | ARG | 1 | 0.835 | 0.896 | 37.805 | 7.269 | 7.269 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | LEU | 0 | -0.021 | -0.009 | 37.754 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | THR | 0 | -0.006 | -0.020 | 37.727 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ALA | 0 | 0.006 | 0.012 | 37.398 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | VAL | 0 | 0.007 | 0.003 | 32.343 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ALA | 0 | -0.036 | -0.015 | 33.298 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | LEU | 0 | 0.020 | 0.006 | 34.298 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | ARG | 1 | 0.859 | 0.912 | 30.426 | 8.943 | 8.943 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | LEU | 0 | -0.033 | -0.015 | 28.496 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ARG | 1 | 0.830 | 0.880 | 29.984 | 7.691 | 7.691 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | GLU | -1 | -0.943 | -0.965 | 31.167 | -8.822 | -8.822 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | SER | 0 | -0.018 | -0.021 | 26.400 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | PHE | 0 | -0.065 | -0.040 | 24.267 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | GLY | 0 | 0.030 | 0.040 | 27.817 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | GLN | 0 | -0.018 | -0.012 | 26.934 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | GLN | 0 | 0.014 | -0.003 | 23.158 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | PRO | 0 | 0.102 | 0.054 | 25.904 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | GLN | 0 | -0.073 | -0.037 | 21.498 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | LEU | 0 | -0.004 | -0.018 | 19.362 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | ALA | 0 | 0.064 | 0.042 | 23.407 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | ALA | 0 | 0.045 | 0.033 | 26.820 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | VAL | 0 | -0.097 | -0.055 | 20.953 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | TRP | 0 | 0.029 | 0.017 | 24.448 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | GLY | 0 | 0.058 | 0.026 | 25.418 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | ARG | 1 | 0.885 | 0.962 | 26.941 | 9.843 | 9.843 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | HIS | 0 | -0.058 | -0.041 | 23.727 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | GLY | 0 | 0.047 | 0.038 | 24.928 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | SER | 0 | -0.004 | -0.048 | 21.368 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | GLY | 0 | -0.033 | -0.010 | 20.303 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | GLY | 0 | -0.011 | 0.004 | 19.643 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | THR | 0 | 0.002 | -0.020 | 20.080 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | GLY | 0 | 0.059 | 0.035 | 21.530 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | SER | 0 | -0.018 | -0.042 | 23.217 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | ARG | 1 | 0.902 | 0.960 | 20.609 | 12.257 | 12.257 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | LEU | 0 | 0.023 | 0.016 | 24.823 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | MET | 0 | 0.004 | 0.019 | 27.682 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | MET | 0 | -0.032 | -0.037 | 28.427 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLU | -1 | -0.865 | -0.915 | 30.388 | -8.194 | -8.194 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | GLU | -1 | -0.715 | -0.802 | 32.186 | -7.591 | -7.591 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | VAL | 0 | -0.018 | -0.016 | 33.682 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | LEU | 0 | -0.006 | -0.003 | 33.343 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | GLN | 0 | -0.053 | -0.036 | 36.201 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | ALA | 0 | -0.039 | -0.010 | 38.137 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | LEU | 0 | 0.007 | -0.011 | 38.130 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | ARG | 1 | 0.837 | 0.900 | 39.692 | 7.301 | 7.301 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | ALA | 0 | -0.057 | -0.028 | 42.356 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | SER | 0 | -0.051 | -0.038 | 44.189 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | GLY | 0 | 0.022 | 0.018 | 46.152 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | LEU | 0 | -0.067 | -0.027 | 44.929 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | PRO | 0 | 0.042 | 0.028 | 46.129 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | ASP | -1 | -0.778 | -0.882 | 42.616 | -7.038 | -7.038 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | ASP | -1 | -0.949 | -0.977 | 42.636 | -6.381 | -6.381 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | GLU | -1 | -0.803 | -0.884 | 43.299 | -6.244 | -6.244 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | ILE | 0 | -0.022 | 0.011 | 38.901 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | PRO | 0 | 0.022 | 0.003 | 37.092 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | ALA | 0 | -0.022 | -0.010 | 37.662 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | ARG | 1 | 0.849 | 0.903 | 39.860 | 6.222 | 6.222 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | TYR | 0 | 0.054 | 0.024 | 30.622 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | HIS | 0 | 0.007 | 0.015 | 34.286 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | ARG | 1 | 0.894 | 0.929 | 36.269 | 6.927 | 6.927 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | LEU | 0 | 0.008 | 0.030 | 37.205 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | VAL | 0 | 0.055 | 0.014 | 31.338 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ILE | 0 | -0.013 | 0.015 | 33.835 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | LEU | 0 | 0.000 | 0.024 | 35.326 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | ILE | 0 | 0.029 | 0.004 | 33.299 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | SER | 0 | 0.004 | -0.016 | 30.796 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | SER | 0 | -0.051 | -0.031 | 32.546 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | LEU | 0 | -0.026 | -0.009 | 34.857 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ILE | 0 | 0.026 | 0.012 | 30.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | THR | 0 | -0.080 | -0.057 | 30.271 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ALA | 0 | -0.056 | -0.033 | 31.973 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | GLU | -1 | -0.872 | -0.893 | 34.782 | -7.659 | -7.659 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | GLY | 0 | 0.073 | 0.053 | 31.453 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | GLY | 0 | -0.074 | -0.047 | 31.237 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 168 | PHE | 0 | 0.044 | 0.005 | 47.159 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 169 | ARG | 1 | 0.932 | 0.965 | 47.046 | 6.277 | 6.277 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 170 | VAL | 0 | 0.019 | 0.006 | 50.997 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 171 | ALA | 0 | -0.018 | -0.001 | 49.604 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 172 | VAL | 0 | 0.003 | 0.005 | 50.631 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 173 | LEU | 0 | -0.023 | -0.010 | 53.717 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 174 | GLY | 0 | 0.023 | 0.012 | 56.318 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 175 | ALA | 0 | -0.002 | -0.023 | 58.182 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 176 | ASP | -1 | -0.825 | -0.905 | 60.549 | -4.580 | -4.580 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 177 | PRO | 0 | 0.002 | 0.002 | 63.792 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 178 | GLU | -1 | -0.906 | -0.951 | 65.849 | -4.304 | -4.304 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 179 | ARG | 1 | 0.893 | 0.964 | 59.890 | 4.922 | 4.922 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 180 | PHE | 0 | -0.082 | -0.059 | 58.780 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 181 | PRO | 0 | 0.075 | 0.054 | 62.411 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 182 | ALA | 0 | 0.014 | -0.003 | 61.250 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 183 | LEU | 0 | 0.014 | 0.000 | 55.850 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 184 | SER | 0 | -0.052 | -0.048 | 59.619 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 185 | HIS | 0 | -0.032 | 0.003 | 62.135 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 186 | PHE | 0 | 0.026 | 0.014 | 57.945 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 187 | ALA | 0 | -0.006 | 0.017 | 56.956 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 188 | ARG | 1 | 0.825 | 0.908 | 54.720 | 5.274 | 5.274 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 189 | GLU | -1 | -0.882 | -0.952 | 56.085 | -5.157 | -5.157 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 190 | ILE | 0 | -0.020 | 0.011 | 51.575 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 191 | ARG | 1 | 0.876 | 0.908 | 47.759 | 6.083 | 6.083 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 192 | PRO | 0 | -0.031 | -0.029 | 45.778 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 193 | LEU | 0 | 0.049 | 0.017 | 42.061 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 194 | GLY | 0 | -0.005 | -0.002 | 41.422 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 195 | ALA | 0 | -0.059 | -0.024 | 41.518 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 196 | ASP | -1 | -0.801 | -0.877 | 43.878 | -6.308 | -6.308 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 197 | ARG | 1 | 0.922 | 0.968 | 37.634 | 7.420 | 7.420 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 198 | GLY | 0 | 0.043 | 0.027 | 39.576 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 199 | ALA | 0 | 0.058 | 0.030 | 40.492 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 200 | ALA | 0 | 0.037 | 0.020 | 42.735 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 201 | PHE | 0 | -0.037 | -0.025 | 35.841 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 202 | GLU | -1 | -0.925 | -0.974 | 40.746 | -6.957 | -6.957 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 203 | GLU | -1 | -0.943 | -0.961 | 42.659 | -6.094 | -6.094 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 204 | ILE | 0 | -0.031 | -0.018 | 42.529 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 205 | LEU | 0 | -0.006 | -0.004 | 39.058 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 206 | ALA | 0 | 0.008 | -0.002 | 42.444 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 207 | ALA | 0 | 0.009 | 0.016 | 45.631 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 208 | HIS | 0 | -0.010 | -0.014 | 41.708 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 209 | LEU | 0 | -0.012 | -0.018 | 41.410 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 210 | ALA | 0 | 0.019 | 0.018 | 45.375 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 211 | HIS | 0 | -0.028 | -0.026 | 45.128 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 212 | LEU | 0 | -0.055 | -0.018 | 42.544 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 213 | GLU | -1 | -0.804 | -0.911 | 47.226 | -5.922 | -5.922 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 214 | ALA | 0 | -0.055 | -0.016 | 49.749 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 215 | ALA | 0 | -0.075 | -0.038 | 49.198 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 216 | ALA | 0 | -0.005 | 0.014 | 49.008 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 217 | PRO | 0 | -0.039 | -0.009 | 50.404 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |