FMODB ID: R12Y8
Calculation Name: 7JLT-AB-Xray159
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7JLT
Chain ID: AB
Base Structure: X-ray
Registration Date: 2020-09-18
Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | All crystal waters in PDB. |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 217 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2185647.680141 |
---|---|
FMO2-HF: Nuclear repulsion | 2105592.061571 |
FMO2-HF: Total energy | -80055.61857 |
FMO2-MP2: Total energy | -80280.44967 |
3D Structure
Ligand structure
Ligand Interaction
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:1:SER )
Summations of interaction energy for
fragment #1(A:1:SER )
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. |
-63.696 | -57.007 | 1.231 | -3.179 | -4.742 | -0.007 |
Interaction energy analysis for fragmet #1(A:1:SER )
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 | 3 | MET | 0 | 0.061 | 0.062 | 2.601 | 0.467 | 4.113 | 0.687 | -1.753 | -2.579 | 0.007 |
4 | A | 4 | SER | 0 | -0.006 | -0.005 | 2.609 | -6.363 | -3.790 | 0.546 | -1.365 | -1.755 | -0.014 |
5 | A | 5 | ASP | -1 | -0.746 | -0.856 | 4.424 | -37.019 | -36.685 | -0.001 | -0.043 | -0.290 | 0.000 |
6 | A | 6 | VAL | 0 | -0.001 | 0.011 | 6.584 | 5.419 | 5.419 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LYS | 1 | 0.805 | 0.911 | 7.155 | 35.833 | 35.833 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | CYS | 0 | -0.019 | -0.002 | 7.730 | 3.329 | 3.329 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | 0.024 | -0.011 | 10.493 | 2.835 | 2.835 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.014 | -0.004 | 12.278 | 2.402 | 2.402 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | VAL | 0 | 0.015 | 0.017 | 13.387 | 1.556 | 1.556 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | VAL | 0 | -0.021 | -0.011 | 14.668 | 1.476 | 1.476 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | 0.005 | 0.005 | 16.457 | 1.167 | 1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | 0.016 | 0.006 | 18.076 | 1.012 | 1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | SER | 0 | 0.029 | 0.015 | 19.560 | 1.009 | 1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | -0.047 | -0.041 | 20.753 | 0.824 | 0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | 0.011 | 0.004 | 21.616 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLN | 0 | -0.022 | -0.022 | 24.037 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.076 | -0.033 | 25.759 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | -0.005 | 0.007 | 25.729 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ARG | 1 | 0.895 | 0.950 | 28.863 | 9.787 | 9.787 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | VAL | 0 | 0.070 | 0.035 | 26.614 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLU | -1 | -0.827 | -0.897 | 28.560 | -10.994 | -10.994 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | SER | 0 | -0.028 | -0.006 | 29.957 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | SER | 0 | 0.001 | 0.016 | 31.195 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | SER | 0 | 0.063 | 0.028 | 30.711 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LYS | 1 | 0.934 | 0.987 | 29.953 | 10.106 | 10.106 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | LEU | 0 | 0.059 | 0.015 | 26.870 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | TRP | 0 | 0.050 | 0.035 | 23.811 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ALA | 0 | 0.028 | 0.017 | 25.171 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLN | 0 | -0.027 | -0.017 | 24.576 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | CYS | 0 | -0.020 | -0.001 | 21.998 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | VAL | 0 | 0.019 | -0.001 | 20.530 | -0.895 | -0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLN | 0 | -0.035 | -0.009 | 20.141 | -0.735 | -0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LEU | 0 | 0.013 | 0.008 | 18.342 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | HIS | 0 | 0.025 | -0.004 | 16.082 | -1.734 | -1.734 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASN | 0 | -0.030 | -0.022 | 15.182 | -1.708 | -1.708 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASP | -1 | -0.767 | -0.856 | 15.311 | -17.248 | -17.248 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.045 | -0.010 | 11.049 | -1.665 | -1.665 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | 0.001 | -0.014 | 10.783 | -3.113 | -3.113 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LEU | 0 | -0.040 | -0.012 | 11.213 | -1.639 | -1.639 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ALA | 0 | 0.010 | 0.035 | 9.950 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.836 | 0.927 | 9.713 | 18.711 | 18.711 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASP | -1 | -0.858 | -0.946 | 7.324 | -26.941 | -26.941 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.039 | -0.017 | 4.140 | -1.018 | -0.882 | -0.001 | -0.018 | -0.118 | 0.000 |
46 | A | 46 | THR | 0 | 0.019 | 0.016 | 7.043 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.847 | -0.931 | 10.578 | -20.597 | -20.597 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | 0.026 | 0.014 | 8.690 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | PHE | 0 | 0.013 | -0.021 | 7.291 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLU | -1 | -0.886 | -0.926 | 11.685 | -15.887 | -15.887 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LYS | 1 | 0.885 | 0.930 | 14.332 | 17.806 | 17.806 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | MET | 0 | -0.029 | -0.013 | 13.053 | 0.835 | 0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | VAL | 0 | 0.029 | 0.017 | 15.112 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | SER | 0 | -0.007 | -0.011 | 17.477 | 0.652 | 0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LEU | 0 | 0.009 | 0.015 | 16.807 | 0.725 | 0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | -0.002 | -0.011 | 17.656 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | SER | 0 | 0.010 | -0.016 | 19.923 | 0.888 | 0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | VAL | 0 | 0.034 | 0.003 | 22.799 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LEU | 0 | 0.003 | 0.001 | 22.048 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LEU | 0 | -0.017 | -0.017 | 21.998 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | SER | 0 | -0.046 | 0.004 | 25.893 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | MET | 0 | -0.013 | 0.005 | 27.150 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLN | 0 | 0.037 | 0.028 | 30.153 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLY | 0 | -0.021 | -0.015 | 32.584 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ALA | 0 | -0.065 | -0.025 | 28.768 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | -0.023 | -0.017 | 25.118 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ASP | -1 | -0.776 | -0.840 | 28.506 | -9.678 | -9.678 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | 0.041 | 0.016 | 24.949 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASN | 0 | 0.085 | 0.061 | 27.295 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LYS | 1 | 0.970 | 0.994 | 29.741 | 9.133 | 9.133 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.067 | -0.037 | 23.504 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | CYS | 0 | -0.057 | -0.069 | 24.893 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLU | -1 | -0.922 | -0.943 | 26.378 | -9.646 | -9.646 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLU | -1 | -0.862 | -0.918 | 26.600 | -11.768 | -11.768 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | MET | 0 | -0.095 | -0.038 | 20.914 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LEU | 0 | -0.045 | -0.020 | 25.315 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ASP | -1 | -0.910 | -0.947 | 27.036 | -9.801 | -9.801 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ASN | 0 | -0.120 | -0.055 | 26.625 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ARG | 0 | -0.100 | -0.039 | 23.654 | -2.209 | -2.209 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 77 | GLU | 0 | -0.083 | -0.045 | 37.220 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 78 | ASP | -1 | -0.757 | -0.891 | 35.461 | -8.574 | -8.574 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 79 | LYS | 1 | 0.939 | 0.972 | 30.029 | 10.102 | 10.102 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 80 | ARG | 1 | 0.942 | 0.967 | 30.411 | 9.973 | 9.973 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 81 | ALA | 0 | 0.062 | 0.030 | 30.473 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 82 | LYS | 1 | 0.984 | 0.993 | 30.638 | 9.242 | 9.242 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 83 | VAL | 0 | -0.023 | -0.001 | 26.055 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 84 | THR | 0 | 0.026 | 0.017 | 25.965 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 85 | SER | 0 | -0.036 | -0.015 | 25.793 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 86 | ALA | 0 | 0.042 | 0.011 | 24.868 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 87 | MET | 0 | -0.028 | -0.016 | 21.204 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 88 | GLN | 0 | 0.019 | -0.008 | 20.892 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 89 | THR | 0 | 0.025 | -0.001 | 21.678 | -0.753 | -0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 90 | MET | 0 | 0.005 | 0.001 | 17.782 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 91 | LEU | 0 | -0.014 | 0.020 | 16.771 | -1.281 | -1.281 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 92 | PHE | 0 | 0.093 | 0.028 | 16.820 | -1.144 | -1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 93 | THR | 0 | -0.040 | 0.012 | 16.565 | -0.897 | -0.897 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 94 | MET | 0 | -0.042 | -0.016 | 11.518 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 95 | LEU | 0 | -0.008 | -0.014 | 12.658 | -1.757 | -1.757 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 96 | ARG | 1 | 0.952 | 0.954 | 14.482 | 15.213 | 15.213 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 97 | LYS | 1 | 0.823 | 0.911 | 7.270 | 35.820 | 35.820 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 98 | LEU | 0 | -0.146 | -0.082 | 8.327 | -2.810 | -2.810 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 99 | ASP | -1 | -0.875 | -0.914 | 10.018 | -22.312 | -22.312 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 100 | ASN | 0 | 0.000 | -0.005 | 10.786 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 101 | ASP | -1 | -0.824 | -0.896 | 12.566 | -17.873 | -17.873 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 102 | ALA | 0 | -0.038 | -0.023 | 14.799 | 1.111 | 1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 103 | LEU | 0 | -0.033 | -0.044 | 12.934 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 104 | ASN | 0 | -0.011 | -0.018 | 15.505 | 0.859 | 0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 105 | ASN | 0 | 0.005 | 0.014 | 18.071 | 1.016 | 1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 106 | ILE | 0 | 0.010 | 0.007 | 19.022 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 107 | ILE | 0 | 0.000 | 0.005 | 18.051 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 108 | ASN | 0 | -0.022 | -0.036 | 21.267 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 109 | ASN | 0 | 0.026 | 0.018 | 23.871 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 110 | ALA | 0 | 0.024 | 0.021 | 25.410 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 111 | ARG | 1 | 0.800 | 0.899 | 23.739 | 12.831 | 12.831 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 112 | ASP | -1 | -0.891 | -0.938 | 27.901 | -10.527 | -10.527 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 113 | GLY | 0 | -0.019 | -0.006 | 30.114 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 114 | CYS | 0 | -0.094 | -0.031 | 28.938 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 115 | VAL | 0 | 0.040 | 0.033 | 28.072 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 116 | PRO | 0 | -0.043 | -0.014 | 25.339 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 117 | LEU | 0 | 0.015 | -0.006 | 28.517 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 118 | ASN | 0 | -0.062 | -0.034 | 29.169 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 119 | ILE | 0 | -0.021 | -0.004 | 24.011 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 120 | ILE | 0 | -0.001 | 0.015 | 21.748 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 121 | PRO | 0 | -0.012 | -0.008 | 22.857 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 122 | LEU | 0 | 0.019 | -0.003 | 18.232 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 123 | THR | 0 | -0.053 | -0.018 | 21.628 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 124 | THR | 0 | 0.046 | 0.030 | 24.356 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 125 | ALA | 0 | -0.035 | -0.021 | 26.319 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 126 | ALA | 0 | 0.034 | 0.004 | 26.911 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 127 | LYS | 1 | 0.899 | 0.954 | 28.515 | 8.986 | 8.986 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 128 | LEU | 0 | -0.029 | -0.015 | 26.073 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 129 | MET | 0 | -0.039 | -0.017 | 29.413 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 130 | VAL | 0 | 0.042 | 0.015 | 28.060 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 131 | VAL | 0 | 0.007 | 0.015 | 31.166 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 132 | ILE | 0 | 0.032 | 0.009 | 32.162 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 133 | PRO | 0 | -0.001 | -0.006 | 33.204 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 134 | ASP | -1 | -0.763 | -0.877 | 35.807 | -8.438 | -8.438 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 135 | TYR | 0 | 0.041 | 0.018 | 36.556 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 136 | ASN | 0 | -0.100 | -0.062 | 35.477 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 137 | THR | 0 | 0.009 | -0.017 | 30.981 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 138 | TYR | 0 | 0.067 | 0.012 | 32.280 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 139 | LYS | 1 | 0.911 | 0.961 | 33.660 | 8.232 | 8.232 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 140 | ASN | 0 | -0.030 | 0.002 | 27.819 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 141 | THR | 0 | -0.031 | -0.016 | 28.012 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 142 | CYS | 0 | -0.071 | -0.022 | 29.926 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 143 | ASP | -1 | -0.898 | -0.940 | 32.192 | -8.855 | -8.855 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 144 | GLY | 0 | 0.012 | 0.011 | 33.813 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 145 | THR | 0 | -0.078 | -0.054 | 34.832 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 146 | THR | 0 | -0.018 | 0.001 | 29.158 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 147 | PHE | 0 | -0.018 | -0.012 | 28.106 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 148 | THR | 0 | -0.010 | -0.014 | 24.395 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 149 | TYR | 0 | 0.019 | 0.001 | 24.273 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 150 | ALA | 0 | 0.009 | 0.011 | 20.029 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 151 | SER | 0 | -0.033 | -0.015 | 17.203 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 152 | ALA | 0 | -0.011 | 0.008 | 19.295 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 153 | LEU | 0 | 0.040 | 0.017 | 21.718 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 154 | TRP | 0 | -0.012 | -0.027 | 22.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 155 | GLU | -1 | -0.794 | -0.865 | 28.160 | -9.296 | -9.296 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 156 | ILE | 0 | -0.039 | -0.042 | 31.817 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 157 | GLN | 0 | -0.096 | -0.040 | 34.212 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 158 | GLN | 0 | -0.013 | -0.013 | 36.801 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 159 | VAL | 0 | 0.034 | 0.014 | 37.321 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 160 | VAL | 0 | -0.037 | 0.008 | 39.483 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 161 | ASP | -1 | -0.751 | -0.876 | 40.405 | -7.203 | -7.203 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 162 | ALA | 0 | 0.006 | 0.005 | 42.515 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 163 | ASP | -1 | -0.877 | -0.897 | 43.423 | -6.552 | -6.552 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 164 | SER | 0 | -0.058 | -0.044 | 43.759 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 165 | LYS | 1 | 0.827 | 0.921 | 44.829 | 6.498 | 6.498 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 166 | ILE | 0 | -0.073 | -0.036 | 43.420 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 167 | VAL | 0 | 0.018 | 0.013 | 42.555 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 168 | GLN | 0 | -0.010 | -0.018 | 42.645 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 169 | LEU | 0 | 0.059 | 0.018 | 37.885 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 170 | SER | 0 | -0.053 | -0.028 | 41.797 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 171 | GLU | -1 | -0.875 | -0.935 | 44.612 | -6.652 | -6.652 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 172 | ILE | 0 | -0.027 | 0.011 | 39.343 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 173 | SER | 0 | 0.000 | -0.022 | 41.265 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 174 | MET | 0 | -0.026 | -0.016 | 41.573 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 175 | ASP | -1 | -0.906 | -0.934 | 43.597 | -6.657 | -6.657 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 176 | ASN | 0 | 0.006 | 0.002 | 46.510 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 177 | SER | 0 | 0.022 | -0.007 | 42.738 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 178 | PRO | 0 | -0.024 | 0.002 | 44.803 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 179 | ASN | 0 | -0.050 | -0.005 | 46.892 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 180 | LEU | 0 | 0.005 | 0.016 | 43.109 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 181 | ALA | 0 | 0.002 | 0.009 | 45.488 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 182 | TRP | 0 | -0.011 | 0.015 | 37.624 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 183 | PRO | 0 | -0.027 | -0.024 | 37.564 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 184 | LEU | 0 | 0.020 | 0.018 | 36.875 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 185 | ILE | 0 | -0.026 | -0.028 | 35.092 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 186 | VAL | 0 | 0.035 | 0.025 | 32.453 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 187 | THR | 0 | -0.046 | -0.023 | 33.099 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 188 | ALA | 0 | 0.022 | 0.010 | 30.139 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 189 | LEU | 0 | -0.031 | -0.015 | 29.939 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 190 | ARG | 1 | 0.823 | 0.930 | 19.030 | 14.225 | 14.225 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 191 | ALA | 0 | 0.067 | 0.038 | 26.611 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 192 | ASN | -1 | -0.882 | -0.949 | 21.946 | -12.905 | -12.905 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 101 | HOH | 0 | -0.043 | -0.008 | 22.825 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 102 | HOH | 0 | 0.011 | -0.008 | 30.879 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 103 | HOH | 0 | -0.040 | -0.034 | 31.979 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 104 | HOH | 0 | -0.050 | -0.050 | 34.981 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 105 | HOH | 0 | -0.042 | -0.038 | 29.734 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 106 | HOH | 0 | -0.048 | -0.034 | 34.525 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 107 | HOH | 0 | -0.003 | -0.005 | 30.042 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 108 | HOH | 0 | -0.020 | -0.015 | 19.639 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 109 | HOH | 0 | -0.010 | -0.010 | 20.830 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 110 | HOH | 0 | -0.022 | -0.016 | 30.979 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 201 | HOH | 0 | -0.015 | -0.017 | 51.008 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 202 | HOH | 0 | -0.051 | -0.054 | 48.074 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 203 | HOH | 0 | 0.008 | -0.005 | 28.569 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 204 | HOH | 0 | -0.010 | -0.015 | 48.911 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 205 | HOH | 0 | -0.023 | -0.045 | 25.595 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 206 | HOH | 0 | -0.004 | -0.008 | 29.485 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 207 | HOH | 0 | -0.020 | -0.013 | 29.763 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 208 | HOH | 0 | 0.026 | 0.018 | 12.715 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 209 | HOH | 0 | 0.012 | 0.009 | 49.978 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 210 | HOH | 0 | -0.021 | -0.019 | 16.828 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 211 | HOH | 0 | -0.046 | -0.039 | 50.910 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 212 | HOH | 0 | -0.035 | -0.026 | 50.665 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |