![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7218K
Calculation Name: 3SIR-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3SIR
Chain ID: B
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 | -1880789.809237 |
---|---|
FMO2-HF: Nuclear repulsion | 1809692.623919 |
FMO2-HF: Total energy | -71097.185317 |
FMO2-MP2: Total energy | -71297.629842 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030174/ligand_interaction/ligand_F030174.png)
Ligand Interaction
![ligand interaction](./Kdata/F030174/ligand_interaction/ligand_interaction_F030174.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(B:10:ALA)
Summations of interaction energy for
fragment #1(B: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. |
-1.244 | 2.095 | 0.326 | -1.638 | -2.026 | -0.001 |
Interaction energy analysis for fragmet #1(B: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 | B | 12 | GLU | -1 | -0.756 | -0.871 | 3.883 | -2.275 | -0.316 | -0.010 | -1.021 | -0.928 | 0.003 |
4 | B | 13 | TYR | 0 | -0.060 | -0.056 | 3.286 | -1.085 | -0.418 | 0.048 | -0.315 | -0.400 | -0.003 |
5 | B | 14 | ASN | 0 | -0.022 | -0.016 | 5.792 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 15 | MET | 0 | -0.063 | -0.011 | 6.872 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 16 | ARG | 1 | 0.955 | 0.966 | 9.396 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 17 | HIS | 0 | -0.041 | -0.010 | 9.658 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 18 | LYS | 1 | 0.853 | 0.918 | 13.438 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 19 | ASN | 0 | -0.023 | -0.016 | 16.685 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 20 | ARG | 1 | 0.831 | 0.902 | 14.187 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 21 | GLY | 0 | 0.072 | 0.017 | 16.072 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 22 | MET | 0 | -0.034 | -0.002 | 18.637 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 23 | ALA | 0 | -0.007 | -0.001 | 21.024 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 24 | LEU | 0 | -0.019 | -0.007 | 23.359 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 25 | ILE | 0 | 0.013 | 0.001 | 26.367 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 26 | PHE | 0 | 0.050 | 0.022 | 27.256 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 27 | ASN | 0 | -0.006 | -0.013 | 31.401 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 43 | ASN | 0 | 0.055 | 0.029 | 37.564 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 44 | VAL | 0 | 0.078 | 0.022 | 35.794 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 45 | ASP | -1 | -0.794 | -0.882 | 32.694 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 46 | CYS | 0 | 0.029 | 0.027 | 31.300 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 47 | GLU | -1 | -0.865 | -0.887 | 31.209 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 48 | ASN | 0 | 0.027 | 0.014 | 30.966 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 49 | LEU | 0 | 0.048 | 0.026 | 25.004 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 50 | THR | 0 | -0.002 | -0.031 | 26.825 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 51 | ARG | 1 | 0.795 | 0.873 | 27.853 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 52 | VAL | 0 | 0.015 | 0.011 | 24.070 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 53 | LEU | 0 | 0.007 | -0.005 | 21.521 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 54 | LYS | 1 | 0.852 | 0.919 | 22.821 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 55 | GLN | 0 | -0.011 | 0.003 | 24.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 56 | LEU | 0 | -0.051 | -0.013 | 19.147 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 57 | ASP | -1 | -0.804 | -0.872 | 19.235 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 58 | PHE | 0 | -0.004 | -0.005 | 17.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 59 | GLU | -1 | -0.775 | -0.866 | 21.499 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 60 | VAL | 0 | -0.062 | -0.043 | 24.031 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 61 | THR | 0 | -0.031 | 0.001 | 26.512 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 62 | VAL | 0 | 0.030 | 0.003 | 29.099 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 63 | TYR | 0 | 0.030 | 0.023 | 28.954 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 64 | LYS | 1 | 0.867 | 0.906 | 33.873 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 65 | ASP | -1 | -0.748 | -0.858 | 37.285 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 66 | CYS | 0 | -0.046 | -0.013 | 36.687 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 67 | ARG | 1 | 0.770 | 0.862 | 36.453 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 68 | TYR | 0 | 0.080 | 0.020 | 34.954 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 69 | LYS | 1 | 0.976 | 0.977 | 34.344 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 70 | ASP | -1 | -0.752 | -0.840 | 35.371 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 71 | ILE | 0 | -0.007 | 0.027 | 30.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 72 | LEU | 0 | -0.036 | -0.019 | 30.114 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 73 | ARG | 1 | 0.919 | 0.944 | 30.152 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 74 | THR | 0 | -0.013 | -0.016 | 29.441 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 75 | ILE | 0 | -0.044 | -0.009 | 25.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 76 | GLU | -1 | -0.870 | -0.914 | 26.036 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 77 | TYR | 0 | -0.024 | -0.025 | 26.877 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 78 | SER | 0 | -0.049 | -0.025 | 24.621 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 79 | ALA | 0 | -0.009 | -0.015 | 22.112 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 80 | SER | 0 | -0.044 | -0.013 | 22.160 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 81 | GLN | 0 | -0.012 | -0.012 | 22.725 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 82 | ASN | 0 | 0.044 | 0.034 | 19.888 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 83 | HIS | 0 | 0.012 | -0.010 | 16.847 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 84 | SER | 0 | 0.013 | -0.006 | 15.238 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 85 | ASP | -1 | -0.856 | -0.919 | 14.740 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 86 | SER | 0 | -0.010 | -0.006 | 15.773 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 87 | ASP | -1 | -0.731 | -0.850 | 11.934 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 88 | CYS | 0 | -0.104 | -0.045 | 12.081 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 89 | ILE | 0 | 0.016 | 0.018 | 14.704 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 90 | LEU | 0 | -0.010 | 0.002 | 18.032 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 91 | VAL | 0 | 0.008 | -0.003 | 20.592 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 92 | ALA | 0 | 0.018 | 0.017 | 23.802 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 93 | ILE | 0 | -0.026 | -0.021 | 26.332 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 94 | LEU | 0 | -0.011 | -0.005 | 29.086 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 95 | SER | 0 | 0.042 | 0.031 | 32.278 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 96 | HIS | 1 | 0.876 | 0.921 | 35.561 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 114 | ILE | 0 | 0.000 | -0.016 | 26.797 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 115 | TRP | 0 | 0.055 | 0.022 | 22.453 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 116 | SER | 0 | 0.004 | 0.002 | 22.126 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 117 | PHE | 0 | 0.055 | 0.029 | 22.493 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 118 | PHE | 0 | 0.079 | 0.028 | 18.859 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 119 | THR | 0 | -0.047 | -0.027 | 17.743 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 120 | ALA | 0 | 0.025 | 0.007 | 14.456 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 121 | ASN | 0 | -0.021 | -0.016 | 16.300 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 122 | HIS | 0 | -0.037 | -0.006 | 19.487 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 123 | CYS | 0 | -0.029 | -0.002 | 18.391 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 124 | PRO | 0 | 0.059 | 0.031 | 16.011 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 125 | SER | 0 | -0.032 | -0.020 | 14.827 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 126 | LEU | 0 | 0.000 | -0.009 | 13.724 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 127 | ALA | 0 | 0.004 | -0.004 | 12.412 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 128 | GLY | 0 | -0.008 | 0.008 | 8.328 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 129 | LYS | 1 | 0.823 | 0.929 | 7.770 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 130 | PRO | 0 | -0.005 | 0.003 | 9.813 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 131 | LYS | 1 | 0.811 | 0.912 | 12.476 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 132 | LEU | 0 | -0.023 | -0.008 | 15.040 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 133 | PHE | 0 | 0.004 | -0.003 | 18.446 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 134 | PHE | 0 | 0.025 | 0.001 | 19.973 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 135 | ILE | 0 | -0.011 | -0.004 | 24.767 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 136 | GLN | 0 | 0.000 | 0.005 | 28.041 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 137 | ALA | 0 | 0.024 | 0.007 | 31.340 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 138 | CYS | 0 | -0.035 | -0.022 | 33.663 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 163 | SER | 0 | 0.035 | 0.021 | 33.528 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 164 | TYR | 0 | -0.057 | -0.037 | 25.695 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 165 | LYS | 1 | 0.966 | 0.979 | 28.296 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 166 | ILE | 0 | 0.031 | 0.003 | 23.271 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 167 | PRO | 0 | -0.023 | 0.031 | 22.684 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 168 | VAL | 0 | 0.005 | -0.043 | 20.274 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 169 | HIS | 0 | 0.023 | 0.014 | 15.804 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 170 | ALA | 0 | 0.067 | 0.042 | 11.471 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 171 | ASP | -1 | -0.805 | -0.878 | 9.459 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 172 | PHE | 0 | -0.003 | 0.004 | 12.357 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 173 | LEU | 0 | 0.006 | 0.006 | 15.745 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 174 | ILE | 0 | -0.032 | -0.019 | 17.685 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 175 | ALA | 0 | 0.032 | 0.031 | 21.521 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 176 | TYR | 0 | -0.004 | -0.018 | 23.703 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 177 | SER | 0 | -0.002 | 0.008 | 27.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 178 | THR | 0 | -0.018 | -0.019 | 30.550 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 179 | VAL | 0 | 0.046 | 0.039 | 34.269 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 180 | PRO | 0 | -0.016 | -0.001 | 36.694 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 189 | THR | 0 | 0.002 | -0.011 | 41.757 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 190 | ARG | 1 | 0.910 | 0.947 | 37.107 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 191 | GLY | 0 | 0.037 | 0.015 | 35.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 192 | SER | 0 | 0.004 | 0.003 | 33.178 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 193 | TRP | 0 | 0.091 | 0.044 | 33.787 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 194 | PHE | 0 | 0.046 | 0.037 | 25.989 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 195 | MET | 0 | 0.010 | 0.007 | 28.103 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 196 | GLN | 0 | -0.006 | -0.008 | 29.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 197 | SER | 0 | 0.023 | 0.002 | 28.729 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 198 | LEU | 0 | -0.024 | -0.010 | 23.220 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 199 | CYS | 0 | -0.064 | -0.036 | 25.279 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 200 | ALA | 0 | 0.022 | 0.015 | 26.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 201 | GLU | -1 | -0.758 | -0.869 | 23.815 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 202 | LEU | 0 | -0.040 | -0.022 | 20.490 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 203 | ALA | 0 | 0.008 | -0.004 | 22.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 204 | ALA | 0 | -0.042 | 0.002 | 25.491 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 205 | ASN | 0 | -0.034 | -0.043 | 21.535 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 206 | GLY | 0 | 0.045 | 0.034 | 19.355 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 207 | LYS | 1 | 0.776 | 0.867 | 17.206 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 208 | ARG | 1 | 0.846 | 0.933 | 17.183 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 209 | LEU | 0 | 0.011 | 0.006 | 16.444 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 210 | ASP | -1 | -0.831 | -0.884 | 12.785 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 211 | ILE | 0 | 0.009 | -0.020 | 13.878 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 212 | LEU | 0 | 0.007 | 0.008 | 13.878 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 213 | THR | 0 | 0.007 | -0.018 | 16.640 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 214 | LEU | 0 | -0.008 | 0.008 | 18.200 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 215 | LEU | 0 | -0.006 | -0.021 | 19.351 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 216 | THR | 0 | 0.017 | 0.007 | 20.535 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 217 | PHE | 0 | 0.009 | 0.001 | 21.275 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 218 | VAL | 0 | -0.071 | -0.025 | 23.836 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 219 | CYS | 0 | -0.045 | -0.034 | 24.629 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 220 | GLN | 0 | 0.017 | 0.003 | 27.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 221 | ARG | 1 | 0.820 | 0.901 | 28.565 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 222 | VAL | 0 | -0.045 | -0.019 | 29.720 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 223 | ALA | 0 | -0.027 | -0.012 | 31.835 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 224 | VAL | 0 | 0.005 | 0.012 | 33.229 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 225 | ASP | -1 | -0.892 | -0.935 | 33.030 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 226 | PHE | 0 | -0.113 | -0.060 | 35.985 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 227 | GLU | -1 | -0.885 | -0.944 | 38.203 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 228 | SER | 0 | -0.032 | -0.026 | 41.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 229 | CYS | 0 | -0.031 | -0.003 | 44.275 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 241 | GLN | 0 | -0.002 | -0.016 | 34.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 242 | ILE | 0 | 0.032 | 0.029 | 29.389 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 243 | PRO | 0 | -0.042 | -0.032 | 26.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 244 | CYS | 0 | -0.004 | 0.018 | 26.792 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 245 | ILE | 0 | 0.015 | -0.008 | 20.416 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 246 | THR | 0 | -0.032 | -0.003 | 20.921 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 247 | THR | 0 | 0.023 | -0.009 | 15.073 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 248 | MET | 0 | 0.026 | 0.020 | 14.762 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 249 | LEU | 0 | -0.062 | -0.023 | 11.064 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 250 | THR | 0 | -0.040 | -0.026 | 7.558 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 251 | ARG | 1 | 0.840 | 0.929 | 2.640 | 1.104 | 1.817 | 0.288 | -0.302 | -0.698 | -0.001 |
168 | B | 252 | ILE | 0 | 0.029 | 0.018 | 7.082 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 253 | LEU | 0 | -0.007 | -0.001 | 7.930 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 254 | ARG | 1 | 0.892 | 0.918 | 9.676 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 255 | PHE | 0 | 0.009 | 0.014 | 11.777 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 256 | SER | 0 | 0.003 | 0.004 | 11.560 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |