FMODB ID: K36M3
Calculation Name: 4YTE-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4YTE
Chain ID: A
UniProt ID: Q58125
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 194 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2116777.220629 |
---|---|
FMO2-HF: Nuclear repulsion | 2042659.793685 |
FMO2-HF: Total energy | -74117.426944 |
FMO2-MP2: Total energy | -74334.319336 |
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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-45.154 | -37.85 | 24.442 | -10.813 | -20.929 | -0.01 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | ILE | 0 | -0.024 | -0.004 | 2.794 | 0.352 | 2.521 | 0.173 | -0.708 | -1.634 | 0.000 |
4 | A | 4 | SER | 0 | 0.029 | 0.002 | 5.190 | -0.394 | -0.369 | -0.001 | -0.005 | -0.019 | 0.000 |
5 | A | 5 | ILE | 0 | -0.046 | -0.008 | 8.405 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | TYR | 0 | -0.053 | -0.067 | 11.304 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLY | 0 | 0.027 | 0.020 | 14.907 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ALA | 0 | 0.014 | -0.003 | 16.320 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLY | 0 | -0.027 | -0.012 | 17.836 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASN | 0 | 0.019 | -0.005 | 20.597 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLN | 0 | 0.073 | 0.026 | 20.070 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ARG | 1 | 0.909 | 0.941 | 24.549 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | -0.026 | 0.006 | 25.925 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | TYR | 0 | 0.025 | -0.005 | 21.155 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | 0.012 | 0.009 | 26.197 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.875 | -0.916 | 28.817 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLN | 0 | -0.018 | -0.024 | 31.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | -0.053 | -0.026 | 26.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYS | 1 | 0.896 | 0.978 | 29.563 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.034 | 0.012 | 23.274 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | 0.033 | 0.016 | 26.119 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -0.906 | -0.955 | 27.198 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.865 | 0.941 | 28.576 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | PHE | 0 | -0.041 | -0.029 | 23.959 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | 0.028 | 0.038 | 24.554 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | -0.004 | -0.018 | 21.987 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLU | -1 | -0.929 | -0.968 | 21.410 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | -0.013 | 0.038 | 20.919 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PRO | 0 | 0.030 | 0.017 | 18.131 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | TYR | 0 | -0.003 | -0.034 | 18.841 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLY | 0 | -0.029 | -0.014 | 17.540 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLY | 0 | 0.049 | 0.018 | 14.465 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | 0.061 | 0.019 | 13.667 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLY | 0 | 0.009 | 0.017 | 14.851 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | MET | 0 | -0.053 | -0.038 | 10.655 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ALA | 0 | 0.008 | 0.013 | 10.070 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ILE | 0 | 0.055 | 0.025 | 10.463 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLU | -1 | -0.997 | -1.003 | 10.943 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PHE | 0 | 0.002 | -0.011 | 6.407 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.038 | 0.026 | 7.023 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LYS | 1 | 0.917 | 0.956 | 8.305 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ALA | 0 | -0.050 | -0.010 | 7.149 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | -0.020 | -0.007 | 6.188 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | HIS | 1 | 0.745 | 0.847 | 1.987 | -25.934 | -27.359 | 12.568 | -4.691 | -6.452 | 0.042 |
45 | A | 45 | ASP | -1 | -0.825 | -0.920 | 2.767 | -4.132 | -3.046 | 0.042 | -0.287 | -0.841 | 0.000 |
46 | A | 46 | VAL | 0 | -0.015 | -0.001 | 4.786 | -0.263 | -0.265 | -0.001 | -0.016 | 0.020 | 0.000 |
47 | A | 47 | VAL | 0 | 0.022 | 0.017 | 7.665 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | -0.043 | -0.027 | 10.685 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | SER | 0 | -0.053 | -0.075 | 13.145 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLU | -1 | -0.816 | -0.943 | 15.875 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | PRO | 0 | -0.007 | 0.010 | 19.197 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | -0.018 | -0.015 | 22.607 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.988 | 0.967 | 23.257 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASP | -1 | -0.897 | -0.938 | 24.913 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | VAL | 0 | -0.122 | -0.041 | 21.613 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | MET | 0 | -0.054 | -0.040 | 19.321 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | SER | 0 | 0.042 | 0.029 | 24.962 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASP | -1 | -0.778 | -0.896 | 24.992 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASP | -1 | -0.913 | -0.951 | 24.413 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LEU | 0 | -0.071 | -0.045 | 22.502 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | TRP | 0 | 0.011 | -0.018 | 18.205 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LYS | 1 | 0.935 | 0.982 | 19.491 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.844 | 0.921 | 19.237 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | -0.037 | -0.030 | 15.056 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLU | -1 | -0.949 | -0.984 | 14.868 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ASP | -1 | -0.898 | -0.950 | 15.514 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ALA | 0 | -0.121 | -0.052 | 12.811 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | 0.002 | 0.001 | 11.165 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | VAL | 0 | -0.091 | -0.033 | 10.744 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LYS | 1 | 0.927 | 0.969 | 11.222 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | VAL | 0 | 0.022 | 0.003 | 13.165 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | VAL | 0 | -0.030 | -0.007 | 15.355 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | SER | 0 | 0.035 | 0.008 | 17.660 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASP | -1 | -0.897 | -0.948 | 19.095 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ASP | -1 | -0.790 | -0.868 | 16.908 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ILE | 0 | -0.007 | -0.005 | 15.983 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLU | -1 | -0.876 | -0.938 | 15.682 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.005 | 0.005 | 12.963 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ALA | 0 | -0.002 | -0.007 | 11.601 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.926 | 0.959 | 12.028 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | HIS | 0 | -0.075 | -0.029 | 6.923 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLY | 0 | -0.020 | 0.003 | 6.324 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLU | -1 | -0.813 | -0.914 | 2.486 | -9.309 | -5.917 | 2.835 | -2.807 | -3.419 | -0.035 |
84 | A | 84 | ILE | 0 | -0.037 | -0.022 | 3.292 | 0.393 | 0.773 | 1.211 | -0.292 | -1.299 | 0.001 |
85 | A | 85 | HIS | 0 | 0.009 | 0.050 | 6.272 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.019 | -0.003 | 8.296 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | 0.002 | -0.010 | 11.022 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | PHE | 0 | 0.014 | 0.016 | 14.771 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | THR | 0 | 0.020 | 0.031 | 16.132 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | PRO | 0 | 0.027 | 0.015 | 19.391 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PHE | 0 | 0.012 | -0.008 | 21.283 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | GLY | 0 | -0.033 | -0.015 | 22.543 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ARG | 1 | 0.900 | 0.950 | 23.546 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | 0.070 | 0.028 | 21.309 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | THR | 0 | -0.011 | -0.026 | 18.807 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LEU | 0 | 0.044 | 0.003 | 20.065 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ASN | 0 | 0.011 | 0.014 | 22.132 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ILE | 0 | 0.040 | 0.019 | 16.951 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ALA | 0 | 0.018 | 0.010 | 17.256 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ASN | 0 | -0.001 | -0.010 | 18.321 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | THR | 0 | -0.053 | -0.013 | 19.601 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ILE | 0 | 0.013 | -0.007 | 13.514 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ILE | 0 | -0.014 | 0.008 | 16.037 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.987 | -1.004 | 16.801 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | HIS | 0 | -0.051 | -0.024 | 16.666 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | VAL | 0 | -0.047 | -0.001 | 11.590 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | PRO | 0 | 0.022 | 0.021 | 9.195 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLU | -1 | -0.909 | -0.971 | 11.735 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ASN | 0 | -0.086 | -0.055 | 10.393 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | -0.017 | 0.017 | 8.302 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ILE | 0 | -0.021 | -0.016 | 6.478 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ILE | 0 | 0.020 | 0.019 | 9.602 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | CYS | 0 | -0.062 | -0.013 | 10.394 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASN | 0 | 0.032 | 0.015 | 12.930 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | THR | 0 | 0.031 | 0.023 | 13.425 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | CYS | 0 | -0.037 | 0.020 | 15.733 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | THR | 0 | 0.051 | 0.017 | 18.297 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ILE | 0 | -0.009 | -0.004 | 20.785 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | PRO | 0 | 0.034 | 0.017 | 20.018 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | THR | 0 | 0.105 | 0.048 | 16.590 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PRO | 0 | 0.006 | -0.003 | 19.148 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | VAL | 0 | -0.041 | -0.013 | 22.299 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | LEU | 0 | 0.036 | 0.018 | 16.968 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | TYR | 0 | 0.021 | 0.017 | 19.382 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ARG | 1 | 0.972 | 0.965 | 21.210 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | SER | 0 | -0.087 | -0.035 | 22.553 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | 0.062 | 0.025 | 18.939 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLU | -1 | -0.922 | -0.949 | 22.526 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLY | 0 | -0.009 | -0.016 | 24.464 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ILE | 0 | 0.068 | 0.022 | 20.917 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | LEU | 0 | 0.028 | 0.030 | 17.552 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ARG | 1 | 0.882 | 0.961 | 20.940 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | LEU | 0 | -0.039 | -0.010 | 23.793 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LYS | 1 | 0.928 | 0.953 | 22.466 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ARG | 1 | 0.785 | 0.879 | 13.902 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ARG | 1 | 0.890 | 0.926 | 18.337 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ASP | -1 | -0.736 | -0.827 | 14.425 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | VAL | 0 | -0.003 | 0.009 | 13.121 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | GLY | 0 | -0.005 | 0.017 | 12.492 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ILE | 0 | -0.064 | -0.053 | 12.978 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | SER | 0 | -0.003 | -0.020 | 11.401 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | SER | 0 | -0.020 | -0.026 | 12.450 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | MET | 0 | 0.010 | 0.004 | 6.704 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | HIS | 0 | -0.044 | -0.046 | 11.615 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | PRO | 0 | -0.067 | -0.004 | 14.314 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | THR | 0 | 0.014 | 0.006 | 15.583 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLY | 0 | 0.001 | 0.002 | 18.029 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | 0.022 | 0.007 | 18.478 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | PRO | 0 | 0.010 | 0.033 | 14.472 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLY | 0 | 0.120 | 0.060 | 16.165 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | THR | 0 | -0.078 | -0.077 | 17.679 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | PRO | 0 | 0.040 | 0.018 | 18.524 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | SER | 0 | -0.055 | -0.034 | 19.440 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | GLN | 0 | -0.006 | 0.016 | 13.659 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | LYS | 1 | 0.964 | 0.965 | 15.493 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | TYR | 0 | 0.045 | 0.029 | 14.322 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | TYR | 0 | 0.068 | 0.023 | 10.816 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | THR | 0 | -0.031 | -0.014 | 12.638 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | -0.024 | -0.015 | 8.276 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ALA | 0 | 0.008 | 0.011 | 12.370 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLY | 0 | 0.054 | 0.019 | 13.846 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | LYS | 1 | 0.932 | 0.966 | 15.067 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ALA | 0 | -0.010 | -0.007 | 18.004 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LEU | 0 | 0.030 | 0.001 | 21.310 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | GLU | -1 | -0.957 | -0.967 | 24.013 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLY | 0 | -0.013 | -0.009 | 23.756 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LYS | 1 | 0.901 | 0.961 | 21.291 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | GLU | -1 | -0.896 | -0.955 | 17.616 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | TYR | 0 | -0.056 | -0.038 | 17.029 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ALA | 0 | 0.064 | 0.037 | 12.230 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | THR | 0 | 0.038 | 0.031 | 12.149 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLU | -1 | -0.859 | -0.941 | 12.024 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ASP | -1 | -0.879 | -0.931 | 9.742 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLN | 0 | -0.063 | -0.037 | 7.890 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ILE | 0 | 0.007 | -0.003 | 7.433 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASN | 0 | 0.019 | -0.008 | 7.595 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LYS | 1 | 0.886 | 0.952 | 2.895 | -2.665 | -3.462 | 4.292 | -0.943 | -2.551 | 0.003 |
178 | A | 178 | LEU | 0 | -0.004 | -0.006 | 2.655 | -3.978 | -2.303 | 0.517 | -0.951 | -1.241 | -0.013 |
179 | A | 179 | VAL | 0 | 0.001 | -0.006 | 5.145 | -0.220 | -0.201 | -0.001 | -0.004 | -0.014 | 0.000 |
180 | A | 180 | GLU | -1 | -0.843 | -0.941 | 3.422 | 0.120 | 0.369 | 0.011 | -0.047 | -0.212 | 0.000 |
181 | A | 181 | LEU | 0 | -0.026 | 0.003 | 2.297 | -1.803 | -0.566 | 2.665 | -0.957 | -2.945 | -0.008 |
182 | A | 182 | VAL | 0 | -0.018 | 0.015 | 3.159 | 1.353 | 0.550 | 0.132 | 0.907 | -0.235 | 0.000 |
183 | A | 183 | LYS | 1 | 0.890 | 0.941 | 6.511 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | SER | 0 | -0.065 | -0.020 | 4.564 | 0.298 | 0.397 | -0.001 | -0.012 | -0.087 | 0.000 |
185 | A | 185 | VAL | 0 | 0.011 | 0.010 | 6.472 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLY | 0 | -0.033 | -0.015 | 8.741 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | LYS | 1 | 0.856 | 0.945 | 10.144 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ILE | 0 | -0.009 | -0.017 | 10.975 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | PRO | 0 | -0.017 | -0.002 | 8.999 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | TYR | 0 | 0.000 | -0.012 | 11.135 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | VAL | 0 | 0.029 | 0.018 | 11.609 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | THR | 0 | -0.013 | -0.002 | 14.158 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | PRO | 0 | 0.007 | 0.011 | 16.891 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | -0.030 | -0.005 | 18.112 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |