![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N9YRQ
Calculation Name: 3SIR-D-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3SIR
Chain ID: D
UniProt ID: O01382
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptAll |
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 | 172 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1887176.078942 |
---|---|
FMO2-HF: Nuclear repulsion | 1816239.053624 |
FMO2-HF: Total energy | -70937.025318 |
FMO2-MP2: Total energy | -71139.14969 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030180/ligand_interaction/ligand_F030180.png)
Ligand Interaction
![ligand interaction](./Kdata/F030180/ligand_interaction/ligand_interaction_F030180.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(D:10:ALA)
Summations of interaction energy for
fragment #1(D:10:ALA)
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. |
-10.894 | -7.201 | 2.214 | -2.494 | -3.413 | 0.007 |
Interaction energy analysis for fragmet #1(D:10:ALA)
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 | D | 12 | GLU | -1 | -0.831 | -0.888 | 2.958 | -1.128 | 1.087 | 0.038 | -1.086 | -1.167 | -0.001 |
4 | D | 13 | TYR | 0 | -0.030 | -0.048 | 3.442 | 0.018 | 0.525 | 0.039 | -0.231 | -0.315 | -0.001 |
5 | D | 14 | ASN | 0 | -0.008 | -0.009 | 5.653 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | D | 15 | MET | 0 | -0.024 | -0.002 | 6.921 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | D | 16 | ARG | 1 | 0.933 | 0.954 | 9.013 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | D | 17 | HIS | 0 | 0.015 | 0.026 | 9.199 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | D | 18 | LYS | 1 | 0.872 | 0.931 | 13.318 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | D | 19 | ASN | 0 | 0.030 | 0.017 | 16.839 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | D | 20 | ARG | 1 | 0.781 | 0.860 | 14.262 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | D | 21 | GLY | 0 | 0.054 | 0.012 | 15.959 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | D | 22 | MET | 0 | -0.039 | -0.005 | 18.498 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | D | 23 | ALA | 0 | 0.007 | 0.006 | 21.019 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | D | 24 | LEU | 0 | -0.028 | -0.014 | 23.397 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | D | 25 | ILE | 0 | 0.025 | 0.009 | 26.172 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | D | 26 | PHE | 0 | -0.001 | -0.008 | 27.564 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | D | 27 | ASN | 0 | -0.061 | -0.051 | 31.632 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | D | 28 | HIS | 0 | 0.016 | 0.014 | 34.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | D | 43 | ASN | 0 | 0.084 | 0.031 | 36.852 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | D | 44 | VAL | 0 | 0.038 | 0.021 | 35.868 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | D | 45 | ASP | -1 | -0.764 | -0.860 | 32.497 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | D | 46 | CYS | 0 | 0.024 | 0.032 | 31.421 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | D | 47 | GLU | -1 | -0.864 | -0.889 | 31.382 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | D | 48 | ASN | 0 | -0.032 | -0.025 | 30.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | D | 49 | LEU | 0 | 0.057 | 0.028 | 24.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | D | 50 | THR | 0 | 0.002 | -0.028 | 26.902 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | D | 51 | ARG | 1 | 0.758 | 0.860 | 28.051 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | D | 52 | VAL | 0 | 0.045 | 0.022 | 24.031 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | D | 53 | LEU | 0 | -0.002 | -0.009 | 21.497 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | D | 54 | LYS | 1 | 0.846 | 0.915 | 22.980 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | D | 55 | GLN | 0 | -0.017 | -0.005 | 24.439 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | D | 56 | LEU | 0 | -0.028 | -0.007 | 19.369 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | D | 57 | ASP | -1 | -0.801 | -0.873 | 19.079 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | D | 58 | PHE | 0 | -0.015 | -0.015 | 17.532 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | D | 59 | GLU | -1 | -0.802 | -0.876 | 21.437 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | D | 60 | VAL | 0 | -0.056 | -0.040 | 24.015 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | D | 61 | THR | 0 | -0.033 | -0.003 | 26.520 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | D | 62 | VAL | 0 | 0.020 | 0.000 | 29.175 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | D | 63 | TYR | 0 | 0.046 | 0.021 | 28.868 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | D | 64 | LYS | 1 | 0.876 | 0.922 | 33.756 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | D | 65 | ASP | -1 | -0.757 | -0.848 | 36.930 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | D | 66 | CYS | 0 | 0.060 | 0.047 | 37.068 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | D | 67 | ARG | 1 | 0.793 | 0.863 | 34.610 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | D | 68 | TYR | 0 | 0.002 | -0.020 | 35.213 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | D | 69 | LYS | 1 | 0.937 | 0.963 | 35.576 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | D | 70 | ASP | -1 | -0.770 | -0.873 | 34.809 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | D | 71 | ILE | 0 | -0.004 | 0.026 | 29.773 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | D | 72 | LEU | 0 | -0.031 | -0.008 | 30.244 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | D | 73 | ARG | 1 | 0.943 | 0.960 | 30.086 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | D | 74 | THR | 0 | -0.013 | -0.018 | 29.506 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | D | 75 | ILE | 0 | -0.034 | -0.001 | 25.015 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | D | 76 | GLU | -1 | -0.913 | -0.949 | 26.195 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | D | 77 | TYR | 0 | -0.010 | -0.002 | 27.211 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | D | 78 | SER | 0 | -0.021 | -0.027 | 25.065 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | D | 79 | ALA | 0 | -0.014 | -0.015 | 22.358 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | D | 80 | SER | 0 | -0.018 | -0.010 | 22.444 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | D | 81 | GLN | 0 | -0.025 | 0.000 | 23.584 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | D | 82 | ASN | 0 | 0.007 | 0.004 | 19.792 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | D | 83 | HIS | 0 | 0.035 | 0.005 | 16.980 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | D | 84 | SER | 0 | 0.011 | -0.007 | 15.374 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | D | 85 | ASP | -1 | -0.854 | -0.913 | 14.679 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | D | 86 | SER | 0 | -0.015 | -0.005 | 15.696 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | D | 87 | ASP | -1 | -0.753 | -0.858 | 11.835 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | D | 88 | CYS | 0 | -0.107 | -0.038 | 11.802 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | D | 89 | ILE | 0 | 0.020 | 0.019 | 14.382 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | D | 90 | LEU | 0 | -0.007 | 0.006 | 17.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | D | 91 | VAL | 0 | 0.003 | 0.005 | 20.324 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | D | 92 | ALA | 0 | 0.008 | -0.001 | 23.695 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | D | 93 | ILE | 0 | -0.007 | -0.007 | 26.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | D | 94 | LEU | 0 | 0.006 | 0.004 | 29.711 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | D | 95 | SER | 0 | 0.032 | 0.028 | 32.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | D | 114 | ILE | 0 | 0.002 | -0.016 | 26.674 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | D | 115 | TRP | 0 | 0.061 | 0.021 | 22.122 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | D | 116 | SER | 0 | 0.004 | 0.000 | 22.496 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | D | 117 | PHE | 0 | 0.025 | 0.010 | 23.779 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | D | 118 | PHE | 0 | 0.051 | 0.015 | 19.173 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | D | 119 | THR | 0 | -0.025 | -0.016 | 18.268 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | D | 120 | ALA | 0 | 0.025 | -0.002 | 15.186 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | D | 121 | ASN | 0 | -0.006 | -0.006 | 17.031 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | D | 122 | HIS | 0 | 0.004 | 0.016 | 20.367 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | D | 123 | CYS | 0 | -0.010 | 0.007 | 19.175 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | D | 124 | PRO | 0 | 0.064 | 0.033 | 16.755 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | D | 125 | SER | 0 | -0.042 | -0.012 | 15.470 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | D | 126 | LEU | 0 | -0.010 | -0.016 | 14.186 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | D | 127 | ALA | 0 | 0.011 | 0.001 | 13.417 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | D | 128 | GLY | 0 | -0.023 | -0.002 | 9.287 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | D | 129 | LYS | 1 | 0.761 | 0.890 | 8.379 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | D | 130 | PRO | 0 | 0.001 | -0.011 | 9.770 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | D | 131 | LYS | 1 | 0.825 | 0.934 | 12.598 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | D | 132 | LEU | 0 | -0.022 | -0.007 | 14.899 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | D | 133 | PHE | 0 | 0.000 | -0.002 | 18.277 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | D | 134 | PHE | 0 | 0.020 | 0.007 | 19.846 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | D | 135 | ILE | 0 | -0.005 | -0.006 | 24.718 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | D | 136 | GLN | 0 | -0.016 | 0.008 | 28.126 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | D | 137 | ALA | 0 | 0.038 | 0.009 | 31.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | D | 170 | ALA | 0 | 0.017 | -0.002 | 12.729 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | D | 171 | ASP | -1 | -0.807 | -0.878 | 10.111 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | D | 172 | PHE | 0 | 0.001 | 0.009 | 12.802 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | D | 173 | LEU | 0 | 0.003 | -0.001 | 15.884 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | D | 174 | ILE | 0 | -0.019 | -0.015 | 17.703 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | D | 175 | ALA | 0 | 0.018 | 0.021 | 21.498 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | D | 176 | TYR | 0 | 0.006 | 0.000 | 23.671 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | D | 177 | SER | 0 | -0.011 | -0.003 | 27.305 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | D | 178 | THR | 0 | -0.018 | -0.013 | 30.559 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | D | 179 | VAL | 0 | 0.008 | 0.007 | 34.277 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | D | 180 | PRO | 0 | 0.010 | -0.011 | 36.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | D | 181 | GLY | 0 | 0.017 | 0.011 | 40.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | D | 182 | PHE | 0 | 0.021 | 0.018 | 41.795 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | D | 183 | TYR | 0 | 0.018 | -0.003 | 44.536 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | D | 184 | SER | 0 | -0.026 | 0.002 | 39.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | D | 185 | TRP | 0 | 0.027 | 0.002 | 41.685 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | D | 186 | ARG | 1 | 0.920 | 0.977 | 41.651 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | D | 187 | ASN | 0 | 0.011 | -0.003 | 38.275 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | D | 188 | THR | 0 | 0.027 | 0.004 | 41.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | D | 189 | THR | 0 | -0.021 | -0.012 | 41.783 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | D | 190 | ARG | 1 | 0.939 | 0.979 | 37.407 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | D | 191 | GLY | 0 | 0.047 | 0.019 | 34.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | D | 192 | SER | 0 | -0.026 | -0.032 | 32.951 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | D | 193 | TRP | 0 | 0.068 | 0.029 | 33.741 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | D | 194 | PHE | 0 | 0.045 | 0.031 | 25.639 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | D | 195 | MET | 0 | 0.012 | 0.012 | 27.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | D | 196 | GLN | 0 | -0.024 | -0.024 | 29.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | D | 197 | SER | 0 | 0.017 | -0.001 | 28.902 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | D | 198 | LEU | 0 | -0.026 | -0.014 | 23.069 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | D | 199 | CYS | 0 | -0.054 | -0.033 | 25.352 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | D | 200 | ALA | 0 | 0.014 | 0.011 | 27.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | D | 201 | GLU | -1 | -0.756 | -0.860 | 23.569 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | D | 202 | LEU | 0 | -0.016 | -0.020 | 20.533 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | D | 203 | ALA | 0 | 0.007 | 0.001 | 23.004 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | D | 204 | ALA | 0 | -0.014 | 0.015 | 24.999 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | D | 205 | ASN | 0 | -0.045 | -0.048 | 21.159 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | D | 206 | GLY | 0 | 0.022 | 0.032 | 19.485 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | D | 207 | LYS | 1 | 0.794 | 0.887 | 16.979 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | D | 208 | ARG | 1 | 0.819 | 0.915 | 16.604 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | D | 209 | LEU | 0 | 0.004 | 0.000 | 16.096 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | D | 210 | ASP | -1 | -0.828 | -0.885 | 12.751 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | D | 211 | ILE | 0 | 0.012 | -0.016 | 14.065 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | D | 212 | LEU | 0 | 0.006 | 0.008 | 13.933 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | D | 213 | THR | 0 | 0.004 | -0.021 | 16.400 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | D | 214 | LEU | 0 | -0.014 | 0.006 | 18.174 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | D | 215 | LEU | 0 | -0.005 | -0.019 | 19.051 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | D | 216 | THR | 0 | 0.000 | -0.005 | 20.580 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | D | 217 | PHE | 0 | 0.009 | 0.001 | 21.013 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | D | 218 | VAL | 0 | -0.067 | -0.022 | 23.959 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | D | 219 | CYS | 0 | -0.029 | -0.018 | 25.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | D | 220 | GLN | 0 | 0.018 | 0.009 | 27.019 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | D | 221 | ARG | 1 | 0.858 | 0.915 | 28.033 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | D | 222 | VAL | 0 | -0.033 | -0.023 | 29.901 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | D | 223 | ALA | 0 | -0.044 | -0.017 | 31.538 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | D | 224 | VAL | 0 | -0.063 | -0.021 | 32.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | D | 225 | ASP | -1 | -0.834 | -0.886 | 34.591 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | D | 226 | PHE | 0 | -0.161 | -0.096 | 33.282 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | D | 241 | GLN | 0 | 0.014 | -0.012 | 34.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | D | 242 | ILE | 0 | 0.038 | 0.037 | 29.318 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | D | 243 | PRO | 0 | -0.032 | -0.028 | 26.402 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | D | 244 | CYS | 0 | 0.015 | 0.011 | 25.889 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | D | 245 | ILE | 0 | -0.015 | -0.010 | 20.240 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | D | 246 | THR | 0 | -0.036 | -0.014 | 21.345 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | D | 247 | THR | 0 | 0.022 | -0.007 | 15.293 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | D | 248 | MET | 0 | 0.036 | 0.025 | 14.932 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | D | 249 | LEU | 0 | -0.047 | -0.010 | 11.148 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | D | 250 | THR | 0 | -0.025 | -0.025 | 7.623 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | D | 251 | ARG | 1 | 0.835 | 0.932 | 2.671 | -10.335 | -9.364 | 2.137 | -1.177 | -1.931 | 0.009 |
165 | D | 252 | ILE | 0 | 0.050 | 0.027 | 7.369 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | D | 253 | LEU | 0 | 0.008 | 0.004 | 7.941 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | D | 254 | ARG | 1 | 0.894 | 0.920 | 9.493 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | D | 255 | PHE | 0 | 0.001 | 0.007 | 11.898 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | D | 256 | SER | 0 | -0.030 | -0.018 | 11.130 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | D | 257 | ASP | -1 | -0.781 | -0.867 | 13.691 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | D | 258 | LYS | 1 | 0.776 | 0.853 | 14.349 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | D | 259 | GLN | 0 | 0.007 | 0.017 | 16.803 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |