FMODB ID: R91G8
Calculation Name: 1MW7-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1MW7
Chain ID: A
UniProt ID: O24970
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 220 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2527263.518592 |
---|---|
FMO2-HF: Nuclear repulsion | 2440700.601079 |
FMO2-HF: Total energy | -86562.917513 |
FMO2-MP2: Total energy | -86814.99892 |
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:21:LYS)
Summations of interaction energy for
fragment #1(A:21:LYS)
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. |
-315.069 | -311.101 | 13.839 | -9.641 | -8.17 | -0.09 |
Interaction energy analysis for fragmet #1(A:21:LYS)
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 | 23 | PHE | 0 | 0.020 | 0.003 | 3.834 | 0.091 | 3.089 | -0.036 | -1.577 | -1.386 | -0.001 |
4 | A | 24 | PRO | 0 | 0.046 | 0.013 | 2.755 | -0.092 | 1.289 | 0.557 | -0.735 | -1.204 | 0.006 |
5 | A | 25 | LYS | 1 | 0.906 | 0.947 | 3.787 | 54.693 | 55.042 | 0.000 | -0.043 | -0.307 | 0.000 |
6 | A | 26 | LEU | 0 | 0.038 | 0.026 | 6.405 | 2.440 | 2.440 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 27 | ALA | 0 | -0.030 | -0.015 | 7.936 | 2.098 | 2.098 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 28 | LYS | 1 | 0.806 | 0.899 | 8.182 | 26.905 | 26.905 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 29 | ALA | 0 | 0.045 | 0.021 | 10.609 | 1.217 | 1.217 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 30 | ILE | 0 | -0.034 | -0.019 | 12.357 | 1.231 | 1.231 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 31 | THR | 0 | -0.053 | -0.030 | 13.025 | 0.918 | 0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 32 | LEU | 0 | 0.015 | 0.003 | 14.701 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 33 | ALA | 0 | 0.008 | 0.009 | 16.559 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 34 | ALA | 0 | -0.002 | 0.012 | 18.217 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 35 | LYS | 1 | 0.830 | 0.915 | 19.229 | 12.909 | 12.909 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 36 | ASP | -1 | -0.973 | -0.982 | 20.781 | -12.610 | -12.610 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 37 | GLY | 0 | 0.038 | 0.010 | 23.210 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 38 | GLY | 0 | -0.019 | 0.011 | 23.753 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 39 | SER | 0 | -0.045 | -0.047 | 22.492 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 40 | GLU | -1 | -0.814 | -0.902 | 23.510 | -9.963 | -9.963 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 41 | PRO | 0 | -0.004 | -0.008 | 22.292 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 42 | ASP | -1 | -0.904 | -0.944 | 24.443 | -9.724 | -9.724 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 43 | THR | 0 | -0.032 | -0.029 | 27.467 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 44 | ASN | 0 | -0.057 | -0.005 | 22.011 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 45 | ALA | 0 | 0.032 | 0.001 | 23.648 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 46 | LYS | 1 | 0.999 | 1.003 | 19.237 | 13.685 | 13.685 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 47 | LEU | 0 | 0.013 | 0.011 | 18.240 | -0.765 | -0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 48 | ARG | 1 | 0.886 | 0.938 | 19.059 | 10.285 | 10.285 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 49 | THR | 0 | 0.004 | 0.007 | 18.203 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 50 | ALA | 0 | -0.007 | 0.000 | 14.989 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 51 | ILE | 0 | -0.037 | -0.032 | 14.976 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 52 | LEU | 0 | -0.023 | -0.006 | 16.694 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 53 | ASN | 0 | 0.027 | 0.007 | 13.480 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 54 | ALA | 0 | 0.003 | -0.007 | 11.940 | -0.831 | -0.831 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 55 | LYS | 1 | 0.878 | 0.932 | 12.599 | 12.702 | 12.702 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 56 | ALA | 0 | -0.005 | 0.009 | 14.762 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 57 | GLN | 0 | 0.176 | 0.121 | 8.727 | -1.798 | -1.798 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 58 | ASN | 0 | -0.189 | -0.092 | 10.048 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 59 | MET | 0 | -0.065 | -0.026 | 8.893 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 60 | PRO | 0 | 0.010 | 0.009 | 11.674 | 1.047 | 1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 61 | LYS | 1 | 0.878 | 0.916 | 14.571 | 11.735 | 11.735 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 62 | ASP | -1 | -0.832 | -0.924 | 17.393 | -12.315 | -12.315 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 63 | ASN | 0 | -0.028 | -0.010 | 11.772 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 64 | ILE | 0 | 0.092 | 0.042 | 13.885 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 65 | ASP | -1 | -0.845 | -0.889 | 15.049 | -11.666 | -11.666 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 66 | ALA | 0 | 0.031 | 0.000 | 14.464 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 67 | ALA | 0 | -0.074 | -0.045 | 12.735 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 68 | ILE | 0 | 0.009 | 0.005 | 14.625 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 69 | LYS | 1 | 0.839 | 0.895 | 18.144 | 11.873 | 11.873 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 70 | ARG | 1 | 0.925 | 0.995 | 11.824 | 16.900 | 16.900 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 71 | ALA | 0 | 0.078 | 0.054 | 17.578 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 72 | SER | 0 | -0.034 | -0.011 | 19.245 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 73 | SER | 0 | -0.012 | -0.024 | 18.935 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 74 | LYS | 1 | 0.897 | 0.949 | 20.293 | 11.436 | 11.436 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 75 | GLU | -1 | -0.885 | -0.954 | 15.548 | -14.307 | -14.307 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 76 | GLY | 0 | 0.020 | 0.015 | 15.809 | -0.799 | -0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 77 | ASN | 0 | -0.091 | -0.043 | 17.941 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 78 | LEU | 0 | 0.024 | 0.019 | 12.350 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 79 | SER | 0 | -0.019 | -0.005 | 16.033 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 80 | GLU | -1 | -0.872 | -0.946 | 15.810 | -17.315 | -17.315 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 81 | ILE | 0 | -0.055 | -0.029 | 16.354 | 1.011 | 1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 82 | THR | 0 | 0.002 | 0.002 | 16.624 | -1.161 | -1.161 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 83 | TYR | 0 | 0.003 | 0.000 | 15.578 | 1.472 | 1.472 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 84 | GLU | -1 | -0.737 | -0.863 | 17.386 | -14.634 | -14.634 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 85 | GLY | 0 | 0.011 | 0.001 | 17.942 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 86 | LYS | 1 | 0.930 | 0.992 | 18.834 | 12.905 | 12.905 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 87 | ALA | 0 | 0.029 | 0.002 | 17.534 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 88 | ASN | 0 | -0.012 | -0.015 | 19.612 | 1.046 | 1.046 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 89 | PHE | 0 | 0.033 | 0.003 | 19.029 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 90 | GLY | 0 | 0.025 | 0.033 | 22.516 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 91 | VAL | 0 | 0.039 | 0.041 | 16.533 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 92 | LEU | 0 | -0.073 | -0.045 | 19.206 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 93 | ILE | 0 | 0.012 | -0.013 | 13.537 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 94 | ILE | 0 | -0.006 | -0.003 | 15.565 | 0.928 | 0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 95 | MET | 0 | -0.029 | 0.000 | 11.924 | -1.539 | -1.539 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 96 | GLU | -1 | -0.760 | -0.853 | 12.898 | -16.405 | -16.405 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 97 | CYS | 0 | -0.025 | -0.007 | 12.053 | -2.529 | -2.529 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 98 | MET | 0 | 0.022 | 0.026 | 11.218 | 1.716 | 1.716 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 99 | THR | 0 | -0.006 | -0.010 | 11.330 | -1.241 | -1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 100 | ASP | -1 | -0.818 | -0.867 | 13.006 | -17.577 | -17.577 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 101 | ASN | 0 | 0.004 | -0.022 | 15.652 | 1.055 | 1.055 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 102 | PRO | 0 | 0.078 | 0.037 | 16.811 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 103 | THR | 0 | -0.015 | -0.004 | 18.382 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 104 | ARG | 1 | 0.791 | 0.854 | 12.159 | 20.267 | 20.267 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 105 | THR | 0 | 0.000 | -0.003 | 13.403 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 106 | ILE | 0 | -0.002 | 0.000 | 15.445 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 107 | ALA | 0 | -0.022 | -0.013 | 18.263 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 108 | ASN | 0 | -0.008 | 0.000 | 12.313 | 1.782 | 1.782 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 109 | LEU | 0 | 0.053 | 0.037 | 12.021 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 110 | LYS | 1 | 0.921 | 0.971 | 14.598 | 15.264 | 15.264 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 111 | SER | 0 | -0.051 | -0.022 | 14.738 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 112 | TYR | 0 | -0.048 | -0.048 | 10.541 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 113 | PHE | 0 | 0.111 | 0.038 | 14.124 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 114 | ASN | 0 | -0.049 | -0.026 | 16.801 | 1.418 | 1.418 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 115 | LYS | 1 | 0.882 | 0.943 | 13.564 | 22.291 | 22.291 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 116 | THR | 0 | -0.063 | -0.026 | 15.747 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 117 | GLN | 0 | 0.025 | 0.006 | 17.897 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 118 | GLY | 0 | 0.024 | 0.018 | 20.917 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 119 | ALA | 0 | -0.024 | 0.009 | 17.932 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 120 | SER | 0 | -0.063 | -0.027 | 19.929 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 121 | ILE | 0 | -0.011 | 0.001 | 18.013 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 122 | VAL | 0 | -0.052 | -0.037 | 20.096 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 123 | PRO | 0 | -0.009 | -0.006 | 22.455 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 124 | ASN | 0 | -0.002 | -0.008 | 21.438 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 125 | GLY | 0 | 0.028 | 0.010 | 24.232 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 126 | SER | 0 | -0.071 | -0.052 | 24.374 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 127 | LEU | 0 | -0.077 | -0.050 | 20.286 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 128 | GLU | -1 | -0.919 | -0.957 | 24.334 | -11.003 | -11.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 129 | PHE | 0 | -0.045 | -0.029 | 26.782 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 130 | MET | 0 | -0.023 | 0.003 | 24.151 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 131 | PHE | 0 | -0.029 | -0.014 | 18.140 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 132 | ASN | 0 | 0.012 | 0.018 | 22.912 | 0.831 | 0.831 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 133 | ARG | 1 | 0.806 | 0.893 | 17.939 | 15.450 | 15.450 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 134 | LYS | 1 | 0.839 | 0.882 | 21.723 | 12.430 | 12.430 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 135 | SER | 0 | -0.074 | -0.048 | 21.454 | -0.898 | -0.898 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 136 | VAL | 0 | -0.030 | -0.017 | 18.297 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 137 | PHE | 0 | -0.002 | -0.017 | 19.114 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 138 | GLU | -1 | -0.834 | -0.893 | 14.730 | -19.582 | -19.582 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 139 | CYS | 0 | -0.031 | -0.022 | 19.029 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 140 | LEU | 0 | 0.058 | 0.040 | 18.695 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 141 | LYS | 1 | 0.866 | 0.926 | 21.570 | 11.229 | 11.229 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 142 | ASN | 0 | -0.030 | -0.041 | 22.840 | 0.774 | 0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 143 | GLU | -1 | -0.901 | -0.962 | 23.413 | -10.862 | -10.862 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 144 | VAL | 0 | -0.006 | -0.009 | 25.828 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 145 | GLU | -1 | -0.863 | -0.924 | 28.165 | -9.839 | -9.839 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 146 | ASN | 0 | -0.073 | -0.014 | 27.957 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 147 | LEU | 0 | -0.110 | -0.041 | 28.829 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 148 | LYS | 1 | 0.856 | 0.914 | 32.652 | 8.141 | 8.141 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 149 | LEU | 0 | -0.017 | 0.005 | 30.872 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 150 | SER | 0 | -0.037 | -0.034 | 32.213 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 151 | LEU | 0 | 0.031 | 0.002 | 28.200 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 152 | GLU | -1 | -0.854 | -0.941 | 31.420 | -8.995 | -8.995 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 153 | ASP | -1 | -0.881 | -0.911 | 34.671 | -8.237 | -8.237 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 154 | LEU | 0 | -0.046 | -0.027 | 27.126 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 155 | GLU | -1 | -0.915 | -0.966 | 31.248 | -9.890 | -9.890 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 156 | PHE | 0 | -0.044 | -0.025 | 32.233 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 157 | ALA | 0 | -0.019 | -0.006 | 33.517 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 158 | LEU | 0 | -0.004 | -0.016 | 27.983 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 159 | ILE | 0 | -0.002 | 0.021 | 31.885 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 160 | ASP | -1 | -0.930 | -0.951 | 33.998 | -8.162 | -8.162 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 161 | TYR | 0 | -0.134 | -0.083 | 31.155 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 162 | GLY | 0 | -0.010 | -0.024 | 30.409 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 163 | LEU | 0 | -0.049 | 0.004 | 28.353 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 164 | GLU | -1 | -0.856 | -0.928 | 27.868 | -11.025 | -11.025 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 165 | GLU | -1 | -0.888 | -0.942 | 24.726 | -12.714 | -12.714 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 166 | LEU | 0 | 0.020 | 0.009 | 26.144 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 167 | GLU | -1 | -0.843 | -0.898 | 21.328 | -14.319 | -14.319 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 168 | GLU | -1 | -0.879 | -0.968 | 23.740 | -11.467 | -11.467 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 169 | VAL | 0 | -0.052 | -0.034 | 17.549 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 170 | GLU | -1 | -0.906 | -0.970 | 20.056 | -13.076 | -13.076 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 171 | ASP | -1 | -0.866 | -0.907 | 19.632 | -14.319 | -14.319 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 172 | LYS | 1 | 0.850 | 0.919 | 14.489 | 18.734 | 18.734 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 173 | ILE | 0 | 0.004 | 0.007 | 20.886 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 174 | ILE | 0 | -0.020 | -0.014 | 17.844 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 175 | ILE | 0 | 0.031 | 0.020 | 21.527 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 176 | ARG | 1 | 0.784 | 0.864 | 19.071 | 14.184 | 14.184 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 177 | GLY | 0 | 0.123 | 0.066 | 24.263 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 178 | ASP | -1 | -0.798 | -0.889 | 25.472 | -11.825 | -11.825 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 179 | TYR | 0 | 0.007 | 0.023 | 23.509 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 180 | ASN | 0 | -0.069 | -0.050 | 25.700 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 181 | SER | 0 | -0.014 | 0.001 | 28.227 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 182 | PHE | 0 | 0.015 | 0.024 | 20.755 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 183 | LYS | 1 | 0.893 | 0.939 | 25.834 | 9.626 | 9.626 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 184 | LEU | 0 | -0.009 | 0.009 | 27.860 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 185 | LEU | 0 | 0.112 | 0.056 | 25.455 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 186 | ASN | 0 | -0.088 | -0.058 | 23.831 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 187 | GLU | -1 | -0.890 | -0.949 | 26.654 | -9.049 | -9.049 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 188 | GLY | 0 | 0.052 | 0.040 | 30.115 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 189 | PHE | 0 | 0.028 | -0.009 | 24.392 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 190 | GLU | -1 | -0.932 | -0.949 | 27.008 | -10.604 | -10.604 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 191 | SER | 0 | -0.103 | -0.058 | 29.503 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 192 | LEU | 0 | -0.018 | -0.013 | 30.411 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 193 | LYS | 1 | 0.802 | 0.904 | 29.873 | 8.795 | 8.795 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 194 | LEU | 0 | 0.031 | 0.029 | 25.721 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 195 | PRO | 0 | -0.010 | -0.010 | 23.226 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 196 | ILE | 0 | -0.012 | 0.009 | 19.385 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 197 | LEU | 0 | -0.033 | -0.011 | 15.493 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 198 | LYS | 1 | 0.877 | 0.916 | 11.986 | 21.186 | 21.186 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 199 | ALA | 0 | 0.040 | 0.047 | 16.375 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 200 | SER | 0 | -0.060 | -0.028 | 15.548 | -1.132 | -1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 201 | LEU | 0 | 0.021 | 0.017 | 17.664 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 202 | GLN | 0 | -0.013 | -0.006 | 15.719 | -1.029 | -1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 203 | ARG | 1 | 0.831 | 0.909 | 17.121 | 17.626 | 17.626 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 204 | ILE | 0 | 0.049 | 0.016 | 17.892 | -0.940 | -0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 205 | ALA | 0 | 0.007 | 0.014 | 19.985 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 206 | THR | 0 | -0.014 | -0.016 | 21.795 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 207 | THR | 0 | -0.051 | -0.027 | 25.042 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 208 | PRO | 0 | 0.006 | 0.015 | 21.670 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 209 | ILE | 0 | -0.058 | -0.016 | 20.706 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 210 | GLU | -1 | -0.898 | -0.946 | 20.972 | -13.517 | -13.517 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 211 | LEU | 0 | -0.070 | -0.032 | 17.308 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 212 | ASN | 0 | 0.022 | 0.008 | 20.725 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 213 | ASP | -1 | -0.832 | -0.940 | 19.129 | -15.652 | -15.652 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 214 | GLU | -1 | -0.976 | -0.978 | 18.479 | -13.982 | -13.982 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 215 | GLN | 0 | -0.011 | -0.018 | 18.954 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 216 | MET | 0 | 0.047 | 0.045 | 14.376 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 217 | GLU | -1 | -0.896 | -0.931 | 14.364 | -19.796 | -19.796 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 218 | LEU | 0 | -0.087 | -0.053 | 14.200 | -1.195 | -1.195 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 219 | THR | 0 | -0.075 | -0.060 | 14.121 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 220 | GLU | -1 | -0.861 | -0.940 | 10.432 | -26.671 | -26.671 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 221 | LYS | 1 | 0.925 | 0.973 | 9.513 | 19.356 | 19.356 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 222 | LEU | 0 | -0.096 | -0.057 | 10.045 | -2.005 | -2.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 223 | LEU | 0 | 0.033 | -0.001 | 9.568 | -1.099 | -1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 224 | ASP | -1 | -0.838 | -0.907 | 5.691 | -49.810 | -49.810 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 225 | ARG | 1 | 0.728 | 0.858 | 5.389 | 19.488 | 19.488 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 226 | ILE | 0 | -0.035 | -0.019 | 7.449 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 227 | GLU | -1 | -0.883 | -0.934 | 3.780 | -44.426 | -44.231 | -0.001 | -0.042 | -0.153 | 0.000 |
208 | A | 228 | ASP | -1 | -0.938 | -0.963 | 1.719 | -134.647 | -135.815 | 13.321 | -7.217 | -4.936 | -0.095 |
209 | A | 229 | ASP | -1 | -0.785 | -0.860 | 4.111 | -24.518 | -24.405 | -0.001 | -0.017 | -0.096 | 0.000 |
210 | A | 230 | ASP | -1 | -0.881 | -0.951 | 4.447 | -40.378 | -40.278 | -0.001 | -0.010 | -0.088 | 0.000 |
211 | A | 231 | ASP | -1 | -0.863 | -0.917 | 6.313 | -20.531 | -20.531 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 232 | VAL | 0 | 0.017 | 0.004 | 7.987 | 3.146 | 3.146 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 233 | VAL | 0 | -0.059 | -0.029 | 7.828 | -4.571 | -4.571 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 234 | ALA | 0 | 0.010 | 0.004 | 9.331 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 235 | LEU | 0 | 0.024 | 0.020 | 7.985 | 1.864 | 1.864 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 236 | TYR | 0 | 0.013 | 0.015 | 10.912 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 237 | THR | 0 | 0.034 | 0.006 | 12.896 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 238 | ASN | 0 | 0.013 | -0.007 | 15.653 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 239 | ILE | 0 | -0.014 | -0.014 | 14.832 | 0.886 | 0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 240 | GLU | -1 | -0.940 | -0.958 | 17.737 | -15.693 | -15.693 | 0.000 | 0.000 | 0.000 | 0.000 |