![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YVJ82
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 | OptH |
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 | -1955400.722339 |
---|---|
FMO2-HF: Nuclear repulsion | 1880565.32634 |
FMO2-HF: Total energy | -74835.395998 |
FMO2-MP2: Total energy | -75048.613446 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036485/ligand_interaction/ligand_F036485.png)
Ligand Interaction
![ligand interaction](./Kdata/F036485/ligand_interaction/ligand_interaction_F036485.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. |
-57.049 | -53.489 | 0.022 | -1.605 | -1.975 | 0.006 |
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 | 0.995 | 1.003 | 3.758 | -45.235 | -42.785 | -0.007 | -1.213 | -1.230 | 0.005 |
4 | A | 10 | GLN | 0 | 0.012 | -0.006 | 3.285 | -6.479 | -5.867 | 0.031 | -0.169 | -0.474 | 0.000 |
5 | A | 11 | HIS | 0 | 0.000 | -0.007 | 4.190 | -4.769 | -4.354 | -0.001 | -0.220 | -0.193 | 0.001 |
6 | A | 12 | LEU | 0 | -0.002 | -0.010 | 5.984 | -5.195 | -5.195 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | LEU | 0 | -0.022 | 0.005 | 7.686 | -2.991 | -2.991 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | ASP | -1 | -0.832 | -0.913 | 8.106 | 24.924 | 24.924 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | THR | 0 | -0.093 | -0.062 | 9.751 | -2.574 | -2.574 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | GLY | 0 | -0.005 | -0.014 | 11.704 | -1.644 | -1.644 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | TYR | 0 | -0.024 | -0.013 | 13.013 | -1.619 | -1.619 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | ARG | 1 | 0.987 | 0.991 | 11.115 | -22.070 | -22.070 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ILE | 0 | 0.001 | 0.009 | 15.774 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | MET | 0 | -0.008 | 0.010 | 17.355 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | ALA | 0 | -0.002 | 0.000 | 18.687 | -0.824 | -0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | VAL | 0 | -0.019 | -0.009 | 20.581 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | LYS | 1 | 0.904 | 0.941 | 21.938 | -13.776 | -13.776 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | GLY | 0 | 0.049 | 0.058 | 22.499 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | PHE | 0 | -0.031 | -0.038 | 18.317 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | SER | 0 | -0.024 | -0.016 | 22.079 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | GLY | 0 | 0.045 | 0.040 | 25.160 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | VAL | 0 | -0.006 | 0.015 | 19.668 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | GLY | 0 | 0.005 | 0.010 | 21.858 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | LEU | 0 | -0.007 | -0.014 | 16.038 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | ASN | 0 | -0.001 | -0.017 | 17.761 | 0.824 | 0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | GLU | -1 | -0.839 | -0.915 | 18.607 | 13.935 | 13.935 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | ILE | 0 | 0.025 | 0.007 | 13.815 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | LEU | 0 | -0.044 | -0.029 | 14.006 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | GLN | 0 | 0.001 | -0.010 | 13.908 | 0.922 | 0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | SER | 0 | -0.032 | 0.006 | 15.183 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | ALA | 0 | -0.047 | -0.007 | 9.877 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | GLY | 0 | 0.028 | 0.032 | 10.149 | 1.820 | 1.820 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | VAL | 0 | -0.040 | -0.012 | 8.038 | 1.655 | 1.655 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | PRO | 0 | 0.043 | 0.009 | 10.664 | -2.378 | -2.378 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | LYS | 1 | 1.015 | 0.995 | 12.595 | -15.325 | -15.325 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | GLY | 0 | -0.022 | -0.014 | 14.376 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | SER | 0 | 0.025 | 0.005 | 8.759 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | PHE | 0 | 0.043 | 0.029 | 9.669 | 2.615 | 2.615 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | TYR | 0 | -0.038 | -0.032 | 11.772 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | HIS | 0 | -0.018 | 0.009 | 8.726 | -1.554 | -1.554 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | TYR | 0 | -0.029 | -0.014 | 4.977 | 3.090 | 3.173 | -0.001 | -0.003 | -0.078 | 0.000 |
42 | A | 48 | PHE | 0 | -0.028 | -0.009 | 9.543 | -1.358 | -1.358 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | LYS | 1 | 0.953 | 0.968 | 13.343 | -18.505 | -18.505 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | SER | 0 | -0.014 | -0.001 | 16.577 | -0.951 | -0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | LYS | 1 | 0.900 | 0.953 | 16.837 | -13.040 | -13.040 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | GLU | -1 | -0.837 | -0.926 | 18.525 | 13.223 | 13.223 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | GLN | 0 | 0.046 | 0.001 | 14.564 | -0.755 | -0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | PHE | 0 | -0.038 | -0.017 | 11.140 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | GLY | 0 | 0.066 | 0.032 | 15.123 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | GLN | 0 | 0.021 | -0.012 | 17.871 | -0.687 | -0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | ALA | 0 | -0.024 | 0.002 | 12.878 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | LEU | 0 | 0.010 | 0.005 | 13.240 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | LEU | 0 | 0.019 | 0.017 | 14.792 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | GLU | -1 | -0.991 | -0.991 | 15.339 | 17.743 | 17.743 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | ASP | -1 | -0.869 | -0.946 | 11.149 | 22.785 | 22.785 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | TYR | 0 | -0.046 | -0.016 | 14.767 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | PHE | 0 | 0.030 | 0.007 | 16.913 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | ARG | 1 | 0.887 | 0.953 | 12.727 | -19.895 | -19.895 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | VAL | 0 | -0.002 | 0.001 | 14.074 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | TYR | 0 | 0.013 | 0.028 | 17.348 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | LEU | 0 | -0.012 | -0.021 | 20.618 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | ALA | 0 | 0.030 | 0.027 | 19.582 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | ASP | -1 | -0.885 | -0.946 | 20.899 | 11.788 | 11.788 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | MET | 0 | -0.025 | -0.008 | 22.367 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | ASP | -1 | -0.811 | -0.871 | 24.818 | 10.992 | 10.992 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | GLN | 0 | -0.061 | -0.015 | 22.628 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | ARG | 1 | 0.910 | 0.948 | 24.804 | -11.377 | -11.377 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | PHE | 0 | -0.056 | -0.036 | 28.149 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | SER | 0 | -0.059 | -0.033 | 28.395 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | ALA | 0 | 0.024 | 0.022 | 29.767 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | PRO | 0 | 0.019 | 0.005 | 30.954 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | GLY | 0 | -0.024 | -0.020 | 34.101 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | LEU | 0 | -0.042 | 0.005 | 32.241 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | ASN | 0 | 0.011 | 0.023 | 36.448 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | ALA | 0 | 0.050 | 0.018 | 36.973 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | ARG | 1 | 0.904 | 0.944 | 36.994 | -6.882 | -6.882 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | GLU | -1 | -0.875 | -0.948 | 36.303 | 7.939 | 7.939 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | ARG | 1 | 0.832 | 0.915 | 32.826 | -8.395 | -8.395 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | LEU | 0 | -0.003 | -0.007 | 32.190 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | MET | 0 | 0.012 | 0.003 | 33.373 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | SER | 0 | -0.041 | -0.012 | 30.893 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | TYR | 0 | -0.013 | -0.030 | 26.623 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | TRP | 0 | 0.035 | 0.007 | 29.354 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | GLN | 0 | 0.031 | 0.012 | 31.010 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | LYS | 1 | 0.943 | 0.980 | 22.305 | -12.013 | -12.013 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | TRP | 0 | -0.051 | -0.034 | 26.465 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | LEU | 0 | -0.041 | -0.028 | 28.041 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | ASP | -1 | -0.895 | -0.939 | 27.544 | 9.760 | 9.760 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | ASN | 0 | -0.086 | -0.046 | 21.541 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | ALA | 0 | -0.062 | -0.005 | 23.881 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | CYS | 0 | -0.002 | 0.013 | 23.777 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | PRO | 0 | 0.006 | -0.001 | 26.980 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | PRO | 0 | 0.003 | -0.008 | 28.753 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | ASP | -1 | -0.880 | -0.951 | 24.263 | 11.045 | 11.045 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | GLU | -1 | -0.997 | -0.998 | 18.846 | 14.975 | 14.975 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | GLN | 0 | -0.041 | -0.019 | 22.539 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | ARG | 1 | 0.986 | 0.986 | 17.301 | -14.514 | -14.514 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | CYS | 0 | -0.009 | 0.017 | 21.161 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | LEU | 0 | 0.052 | 0.011 | 18.354 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | VAL | 0 | 0.083 | 0.062 | 23.093 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | VAL | 0 | -0.003 | -0.012 | 26.314 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | LYS | 1 | 0.880 | 0.941 | 23.122 | -11.965 | -11.965 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | LEU | 0 | -0.017 | -0.016 | 21.331 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | SER | 0 | -0.011 | -0.015 | 25.897 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | ALA | 0 | -0.050 | -0.016 | 29.219 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | GLU | -1 | -0.859 | -0.938 | 25.783 | 11.461 | 11.461 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | VAL | 0 | -0.013 | -0.017 | 28.902 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | ALA | 0 | -0.083 | -0.045 | 29.985 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | ASP | -1 | -0.851 | -0.919 | 29.529 | 9.739 | 9.739 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | LEU | 0 | -0.105 | -0.035 | 24.407 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | SER | 0 | 0.038 | 0.016 | 24.701 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | GLU | -1 | -0.883 | -0.958 | 27.711 | 9.568 | 9.568 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | SER | 0 | -0.027 | -0.016 | 24.370 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | MET | 0 | 0.008 | 0.026 | 21.439 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | ARG | 1 | 0.986 | 1.002 | 24.652 | -9.514 | -9.514 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | ILE | 0 | -0.015 | -0.029 | 27.126 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | THR | 0 | 0.022 | 0.019 | 21.458 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | LEU | 0 | -0.033 | -0.012 | 24.053 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | ARG | 1 | 0.909 | 0.956 | 25.766 | -9.444 | -9.444 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ASP | -1 | -0.830 | -0.898 | 26.412 | 10.515 | 10.515 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | GLY | 0 | -0.019 | -0.027 | 24.598 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | SER | 0 | -0.039 | -0.029 | 25.399 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | ASP | -1 | -0.914 | -0.964 | 28.265 | 9.099 | 9.099 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | GLY | 0 | -0.023 | -0.006 | 27.652 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | ILE | 0 | -0.017 | -0.020 | 25.419 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | ILE | 0 | 0.013 | 0.012 | 28.887 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | GLU | -1 | -0.927 | -0.963 | 31.589 | 8.455 | 8.455 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | ARG | 1 | 0.821 | 0.879 | 26.080 | -11.213 | -11.213 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | LEU | 0 | -0.025 | -0.006 | 31.722 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | VAL | 0 | -0.008 | 0.000 | 33.919 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | GLY | 0 | -0.016 | 0.002 | 35.218 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | CYS | 0 | -0.052 | -0.025 | 33.949 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | LEU | 0 | 0.014 | 0.000 | 36.027 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLY | 0 | -0.073 | -0.043 | 39.211 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | GLN | 0 | 0.045 | 0.016 | 35.038 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | GLY | 0 | 0.061 | 0.015 | 40.047 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | ARG | 1 | 0.787 | 0.899 | 41.630 | -7.122 | -7.122 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | ASP | -1 | -0.910 | -0.942 | 42.935 | 6.830 | 6.830 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | ASP | -1 | -0.814 | -0.855 | 41.157 | 7.250 | 7.250 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | GLY | 0 | -0.030 | -0.012 | 44.481 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | SER | 0 | -0.080 | -0.086 | 41.759 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | LEU | 0 | -0.074 | -0.051 | 39.395 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | ALA | 0 | 0.029 | 0.023 | 44.108 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | PRO | 0 | -0.008 | -0.015 | 45.934 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | CYS | 0 | 0.017 | 0.014 | 43.866 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | ASP | -1 | -0.864 | -0.923 | 44.779 | 6.834 | 6.834 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | ALA | 0 | 0.047 | -0.002 | 40.549 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | ARG | 1 | 0.983 | 1.006 | 39.662 | -7.096 | -7.096 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | HIS | 0 | 0.021 | 0.007 | 39.839 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | MET | 0 | 0.039 | 0.018 | 40.175 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | ALA | 0 | 0.013 | 0.013 | 36.009 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | SER | 0 | 0.005 | 0.002 | 36.383 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | ALA | 0 | -0.043 | -0.012 | 37.433 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | LEU | 0 | 0.024 | -0.002 | 36.561 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | TYR | 0 | 0.053 | 0.014 | 28.830 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | GLN | 0 | -0.048 | -0.024 | 33.592 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | LEU | 0 | -0.017 | 0.006 | 35.781 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | TRP | 0 | 0.032 | 0.012 | 31.832 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | LEU | 0 | -0.007 | -0.011 | 29.360 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | GLY | 0 | -0.005 | 0.002 | 32.128 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ALA | 0 | 0.034 | 0.017 | 34.192 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | SER | 0 | -0.011 | 0.001 | 28.991 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | LEU | 0 | -0.022 | -0.019 | 30.923 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | LEU | 0 | 0.019 | -0.002 | 32.166 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | SER | 0 | -0.016 | -0.027 | 31.447 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | LYS | 1 | 0.789 | 0.894 | 25.739 | -11.053 | -11.053 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | LEU | 0 | -0.062 | -0.009 | 30.843 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | HIS | 0 | 0.008 | -0.013 | 33.949 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | ARG | 1 | 0.938 | 0.993 | 31.014 | -9.497 | -9.497 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | SER | 0 | 0.020 | 0.011 | 32.893 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | PRO | 0 | 0.065 | 0.023 | 33.547 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | GLY | 0 | 0.044 | 0.033 | 34.507 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | PRO | 0 | -0.017 | -0.025 | 35.590 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | LEU | 0 | 0.018 | 0.014 | 30.571 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | GLU | -1 | -0.917 | -0.957 | 34.815 | 7.842 | 7.842 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | THR | 0 | 0.010 | 0.013 | 37.554 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | ALA | 0 | 0.019 | 0.039 | 35.651 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | MET | 0 | -0.020 | 0.003 | 35.928 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | GLN | 0 | -0.022 | -0.020 | 37.658 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | THR | 0 | -0.004 | -0.024 | 40.755 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | THR | 0 | -0.015 | -0.021 | 36.953 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | ARG | 1 | 0.929 | 0.952 | 37.045 | -7.817 | -7.817 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | SER | 0 | -0.036 | -0.006 | 41.981 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | LEU | 0 | -0.037 | -0.012 | 41.878 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | LEU | 0 | -0.036 | 0.002 | 38.936 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLU | -1 | -0.903 | -0.947 | 42.670 | 6.927 | 6.927 | 0.000 | 0.000 | 0.000 | 0.000 |