FMODB ID: MMG5Z
Calculation Name: 1I8D-A-Xray307
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1I8D
Chain ID: A
UniProt ID: P0AFU8
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 207 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2274255.940039 |
---|---|
FMO2-HF: Nuclear repulsion | 2193495.595508 |
FMO2-HF: Total energy | -80760.344531 |
FMO2-MP2: Total energy | -80992.840354 |
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. |
3.943 | -6.885 | 28.921 | -4.274 | -13.823 | -0.013 |
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 | THR | 0 | 0.005 | -0.012 | 3.794 | 0.114 | 2.794 | -0.017 | -1.394 | -1.269 | 0.007 |
4 | A | 4 | GLY | 0 | 0.031 | -0.009 | 6.366 | 0.696 | 0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ILE | 0 | -0.048 | -0.005 | 9.210 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.020 | -0.018 | 11.061 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | 0.020 | 0.022 | 8.866 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLY | 0 | 0.040 | 0.010 | 13.875 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | -0.011 | 0.009 | 15.304 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ALA | 0 | 0.015 | 0.016 | 16.851 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LYS | 1 | 0.937 | 0.971 | 18.487 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LEU | 0 | -0.059 | -0.023 | 19.713 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.013 | 0.003 | 21.739 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | -0.025 | -0.017 | 23.199 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ILE | 0 | 0.008 | -0.015 | 22.744 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.891 | -0.927 | 23.569 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLU | -1 | -0.870 | -0.941 | 24.170 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.924 | 0.962 | 24.529 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | 0.000 | -0.019 | 26.030 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ASN | 0 | -0.012 | -0.014 | 23.269 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PHE | 0 | 0.009 | -0.020 | 19.841 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ARG | 1 | 0.859 | 0.934 | 20.282 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | THR | 0 | 0.016 | -0.001 | 19.653 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | HIS | 0 | -0.049 | -0.004 | 17.327 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | VAL | 0 | 0.049 | 0.031 | 18.318 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | VAL | 0 | 0.002 | -0.014 | 15.942 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLU | -1 | -0.965 | -0.962 | 19.250 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | LEU | 0 | -0.015 | -0.029 | 14.087 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PRO | 0 | 0.014 | -0.010 | 16.620 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ASP | -1 | -0.784 | -0.897 | 18.130 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | HIS | 0 | -0.078 | -0.031 | 16.006 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | MET | 0 | -0.062 | -0.043 | 12.137 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LEU | 0 | -0.004 | 0.023 | 14.414 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.869 | -0.928 | 16.449 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLY | 0 | 0.034 | 0.020 | 14.472 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LEU | 0 | -0.142 | -0.067 | 11.927 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLU | -1 | -0.869 | -0.934 | 13.271 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | -0.054 | -0.043 | 13.546 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLY | 0 | -0.004 | -0.005 | 12.661 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | -0.028 | 0.000 | 9.403 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | SER | 0 | 0.021 | 0.010 | 5.163 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | -0.035 | -0.025 | 6.601 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | -0.006 | 0.014 | 6.498 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | HIS | 0 | 0.015 | -0.002 | 8.168 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASN | 0 | -0.051 | -0.039 | 11.800 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.065 | 0.017 | 8.912 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | CYS | 0 | -0.046 | -0.012 | 8.428 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | CYS | 0 | -0.042 | -0.006 | 4.761 | -0.582 | -0.515 | 0.000 | -0.008 | -0.060 | 0.000 |
49 | A | 49 | LEU | 0 | -0.019 | -0.011 | 7.147 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | THR | 0 | 0.007 | -0.056 | 8.615 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | VAL | 0 | -0.045 | 0.032 | 10.673 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | THR | 0 | -0.004 | -0.002 | 13.357 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | GLU | -1 | -0.927 | -0.969 | 16.743 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ILE | 0 | 0.026 | 0.008 | 16.109 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ASN | 0 | -0.042 | -0.016 | 19.828 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLY | 0 | 0.037 | 0.030 | 23.172 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASN | 0 | 0.025 | 0.014 | 20.806 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | HIS | 0 | -0.039 | -0.020 | 20.469 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | 0.001 | 0.006 | 15.003 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | 0.001 | -0.009 | 17.786 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | PHE | 0 | 0.072 | 0.029 | 11.163 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ASP | -1 | -0.804 | -0.883 | 15.522 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LEU | 0 | -0.047 | -0.027 | 15.026 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | MET | 0 | 0.044 | 0.027 | 16.358 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LYS | 1 | 0.879 | 0.924 | 18.209 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.881 | -0.928 | 16.431 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | THR | 0 | 0.067 | 0.024 | 13.874 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | -0.057 | 0.003 | 16.375 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ARG | 1 | 0.900 | 0.964 | 19.287 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ILE | 0 | -0.079 | -0.042 | 15.307 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | THR | 0 | -0.006 | 0.004 | 13.687 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.067 | -0.050 | 16.819 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LEU | 0 | 0.053 | 0.014 | 13.306 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLY | 0 | 0.020 | -0.006 | 17.901 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ASP | -1 | -0.944 | -0.956 | 20.830 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LEU | 0 | -0.140 | -0.043 | 17.982 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LYS | 1 | 0.925 | 0.943 | 22.383 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | 0.035 | 0.020 | 24.373 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.072 | -0.038 | 24.883 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ASP | -1 | -0.866 | -0.919 | 22.627 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | TRP | 0 | -0.011 | -0.019 | 20.660 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | -0.044 | -0.011 | 14.747 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASN | 0 | 0.007 | -0.009 | 13.736 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | VAL | 0 | 0.007 | -0.007 | 11.652 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.765 | -0.881 | 7.528 | -2.773 | -2.773 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ARG | 1 | 0.815 | 0.902 | 7.808 | 1.105 | 1.105 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ALA | 0 | -0.011 | -0.011 | 2.833 | -0.677 | -0.208 | 0.073 | -0.176 | -0.366 | 0.000 |
88 | A | 88 | ALA | 0 | 0.011 | 0.023 | 2.663 | 1.230 | 2.239 | 0.218 | -0.370 | -0.858 | -0.001 |
89 | A | 89 | LYS | 1 | 0.905 | 0.954 | 4.297 | 1.188 | 1.322 | 0.000 | -0.050 | -0.084 | 0.000 |
90 | A | 90 | PHE | 0 | -0.007 | -0.019 | 6.517 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | SER | 0 | -0.042 | -0.017 | 8.156 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.859 | -0.920 | 7.544 | -1.799 | -1.799 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLU | -1 | -0.972 | -0.977 | 8.953 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | -0.002 | -0.033 | 6.529 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLY | 0 | -0.001 | -0.001 | 8.900 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | -0.028 | -0.011 | 9.643 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | HIS | 0 | -0.039 | -0.035 | 8.329 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LEU | 0 | -0.016 | -0.019 | 2.268 | 1.236 | -3.400 | 10.460 | -1.884 | -3.940 | 0.000 |
99 | A | 99 | MET | 0 | -0.010 | 0.043 | 4.098 | 0.410 | 0.933 | 0.004 | -0.109 | -0.418 | 0.000 |
100 | A | 100 | SER | 0 | 0.004 | -0.028 | 1.859 | -2.949 | -5.756 | 18.224 | -9.707 | -5.711 | -0.011 |
101 | A | 101 | GLY | 0 | 0.010 | 0.009 | 2.733 | 6.556 | -1.818 | -0.041 | 9.433 | -1.019 | -0.008 |
102 | A | 102 | HIS | 0 | -0.057 | -0.026 | 5.562 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ILE | 0 | 0.000 | 0.006 | 7.241 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | MET | 0 | -0.009 | -0.002 | 10.717 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | THR | 0 | 0.015 | 0.001 | 13.128 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | THR | 0 | -0.007 | 0.018 | 14.816 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ALA | 0 | -0.019 | -0.013 | 17.580 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLU | -1 | -0.842 | -0.923 | 20.007 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | VAL | 0 | -0.006 | 0.016 | 22.993 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | -0.010 | -0.008 | 24.830 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.920 | 0.931 | 27.423 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ILE | 0 | 0.016 | 0.008 | 26.932 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.020 | 0.001 | 29.245 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | THR | 0 | -0.014 | -0.017 | 30.431 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | SER | 0 | -0.006 | -0.002 | 31.930 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | GLU | -1 | -0.874 | -0.941 | 33.137 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ASN | 0 | -0.030 | -0.010 | 31.518 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASN | 0 | -0.034 | -0.012 | 28.755 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ARG | 1 | 0.973 | 0.982 | 25.831 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLN | 0 | 0.043 | 0.042 | 25.807 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ILE | 0 | -0.041 | -0.017 | 22.822 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | TRP | 0 | 0.001 | 0.026 | 24.067 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | PHE | 0 | 0.018 | 0.000 | 20.366 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LYS | 1 | 0.815 | 0.904 | 22.958 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | 0.016 | 0.010 | 19.295 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLN | 0 | 0.012 | 0.016 | 19.827 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ASP | -1 | -0.772 | -0.915 | 18.598 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | SER | 0 | -0.044 | -0.010 | 19.802 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLN | 0 | -0.035 | -0.018 | 20.078 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | 0.068 | 0.009 | 14.956 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | MET | 0 | -0.092 | -0.022 | 17.115 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LYS | 1 | 0.891 | 0.956 | 17.517 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | TYR | 0 | -0.045 | -0.021 | 13.621 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ILE | 0 | -0.048 | -0.012 | 14.773 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LEU | 0 | 0.032 | 0.012 | 17.076 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | TYR | 0 | -0.035 | -0.023 | 19.066 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.895 | 0.942 | 20.482 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.025 | 0.032 | 16.770 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | PHE | 0 | 0.016 | 0.019 | 12.048 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ILE | 0 | -0.028 | -0.030 | 12.659 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLY | 0 | 0.051 | 0.027 | 10.779 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | -0.039 | -0.047 | 11.703 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ASP | -1 | -0.747 | -0.846 | 13.694 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | GLY | 0 | 0.049 | 0.016 | 9.615 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ILE | 0 | -0.081 | -0.020 | 10.130 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | SER | 0 | 0.059 | 0.062 | 10.007 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LEU | 0 | -0.085 | -0.047 | 11.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | THR | 0 | 0.043 | 0.021 | 15.230 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | VAL | 0 | -0.055 | -0.015 | 16.708 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLY | 0 | -0.004 | -0.006 | 19.340 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | GLU | -1 | -0.892 | -0.968 | 22.902 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | VAL | 0 | 0.033 | 0.007 | 20.905 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | THR | 0 | -0.081 | -0.040 | 24.152 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | PRO | 0 | 0.067 | 0.013 | 24.248 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | THR | 0 | 0.004 | 0.001 | 24.638 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ARG | 1 | 0.960 | 0.970 | 23.392 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | PHE | 0 | 0.066 | 0.052 | 18.003 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | CYS | 0 | -0.015 | -0.005 | 22.772 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | VAL | 0 | 0.026 | 0.012 | 18.812 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | HIS | 0 | -0.011 | -0.008 | 22.154 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LEU | 0 | -0.025 | -0.021 | 20.627 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ILE | 0 | 0.030 | 0.024 | 20.135 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | PRO | 0 | 0.068 | 0.000 | 23.084 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | GLU | -1 | -0.735 | -0.859 | 20.412 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | THR | 0 | -0.014 | -0.003 | 18.245 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | LEU | 0 | -0.102 | -0.047 | 20.150 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLU | -1 | -0.961 | -0.967 | 22.824 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ARG | 1 | 0.867 | 0.938 | 17.850 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.037 | -0.004 | 16.262 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | THR | 0 | -0.013 | -0.014 | 18.275 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | 0.026 | 0.010 | 18.438 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLY | 0 | 0.017 | -0.012 | 20.595 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | LYS | 1 | 0.892 | 0.942 | 23.490 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | LYS | 1 | 0.853 | 0.937 | 18.942 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | LYS | 1 | 0.950 | 0.976 | 24.607 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | LEU | 0 | 0.028 | 0.007 | 26.574 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | GLY | 0 | -0.023 | -0.010 | 27.606 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ALA | 0 | -0.032 | -0.004 | 23.404 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ARG | 1 | 0.958 | 0.973 | 20.649 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | VAL | 0 | -0.077 | -0.034 | 17.417 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | ASN | 0 | 0.016 | -0.014 | 13.301 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ILE | 0 | -0.035 | -0.031 | 13.524 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLU | -1 | -0.770 | -0.901 | 5.972 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ILE | 0 | -0.001 | 0.001 | 10.276 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ASP | -1 | -0.762 | -0.883 | 8.465 | 1.452 | 1.452 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | PRO | 0 | 0.045 | 0.024 | 4.559 | -0.185 | -0.078 | 0.000 | -0.009 | -0.098 | 0.000 |
187 | A | 187 | GLN | 0 | -0.011 | -0.004 | 7.074 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | THR | 0 | -0.015 | -0.019 | 9.336 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.020 | -0.006 | 9.755 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ALA | 0 | -0.004 | 0.007 | 9.827 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | VAL | 0 | -0.009 | 0.013 | 11.711 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | VAL | 0 | 0.000 | -0.005 | 14.660 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ASP | -1 | -0.817 | -0.914 | 13.753 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | THR | 0 | -0.122 | -0.086 | 14.839 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | VAL | 0 | -0.014 | -0.014 | 17.273 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | GLU | -1 | -0.879 | -0.931 | 19.620 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ARG | 1 | 0.963 | 0.983 | 14.051 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | VAL | 0 | -0.016 | 0.005 | 21.234 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | LEU | 0 | -0.013 | -0.030 | 23.365 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ALA | 0 | 0.025 | 0.026 | 24.445 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ALA | 0 | -0.028 | -0.017 | 25.049 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | ARG | 1 | 0.868 | 0.915 | 26.764 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | GLU | -1 | -0.926 | -0.953 | 28.981 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ASN | 0 | 0.007 | 0.000 | 28.695 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ALA | 0 | -0.094 | -0.026 | 31.227 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | MET | 0 | -0.026 | -0.014 | 32.929 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | NME | 0 | -0.057 | -0.014 | 34.757 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |