FMODB ID: XR1G8
Calculation Name: 4QAS-B-Xray13
Preferred Name:
Target Type:
Ligand Name: sulfate ion
ligand 3-letter code: SO4
PDB ID: 4QAS
Chain ID: B
UniProt ID: A0A0H3
Base Structure: X-ray
Registration Date: 2018-03-01
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20181228 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 196 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2226090.892383 |
---|---|
FMO2-HF: Nuclear repulsion | 2150219.005265 |
FMO2-HF: Total energy | -75871.887118 |
FMO2-MP2: Total energy | -76094.701422 |
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(B:0:ACE)
Summations of interaction energy for
fragment #1(B:0:ACE)
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. |
-0.249 | 0.502 | -0.012 | -0.325 | -0.414 | -0.001 |
Interaction energy analysis for fragmet #1(B:0:ACE)
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 | 2 | PHE | 0 | 0.026 | 0.031 | 3.839 | 1.018 | 1.769 | -0.012 | -0.325 | -0.414 | -0.001 |
4 | B | 3 | LYS | 1 | 0.922 | 0.972 | 5.825 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 4 | LEU | 0 | 0.007 | 0.006 | 9.300 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 5 | LEU | 0 | 0.003 | 0.009 | 12.985 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 6 | LEU | 0 | -0.030 | -0.017 | 15.973 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 7 | ILE | 0 | 0.018 | 0.005 | 19.378 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 8 | PHE | 0 | 0.035 | 0.013 | 22.538 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 9 | ALA | 0 | 0.045 | 0.019 | 25.997 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 10 | ASP | -1 | -0.846 | -0.928 | 29.209 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 11 | PRO | 0 | 0.042 | -0.002 | 29.530 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 12 | ALA | 0 | -0.045 | -0.020 | 30.367 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 13 | GLU | -1 | -0.874 | -0.946 | 29.995 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 14 | ALA | 0 | 0.033 | 0.017 | 25.892 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 15 | ALA | 0 | -0.022 | -0.005 | 26.765 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 16 | ARG | 1 | 0.875 | 0.918 | 28.370 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 17 | THR | 0 | 0.091 | 0.033 | 22.594 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 18 | LEU | 0 | -0.027 | -0.008 | 22.628 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 19 | SER | 0 | -0.081 | -0.041 | 24.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 20 | LEU | 0 | -0.074 | -0.016 | 22.468 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 21 | PHE | 0 | 0.021 | 0.006 | 18.261 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 22 | PRO | 0 | -0.027 | 0.009 | 19.989 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 23 | PHE | 0 | -0.034 | -0.021 | 17.941 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 24 | SER | 0 | -0.013 | 0.007 | 18.931 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 25 | LEU | 0 | -0.006 | -0.017 | 20.378 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 26 | ASN | 0 | -0.029 | -0.002 | 18.107 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 27 | LYS | 1 | 0.979 | 0.983 | 19.954 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 28 | GLU | -1 | -0.901 | -0.958 | 23.888 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 29 | ASN | 0 | -0.085 | -0.041 | 25.220 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 30 | PHE | 0 | -0.006 | -0.005 | 16.391 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 31 | TYR | 0 | -0.006 | -0.012 | 20.352 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 32 | THR | 0 | -0.037 | -0.029 | 14.574 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 33 | TYR | 0 | 0.046 | 0.008 | 15.238 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 34 | HIS | 0 | -0.014 | 0.002 | 10.549 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 35 | THR | 0 | 0.011 | 0.018 | 11.432 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 36 | GLU | -1 | -0.882 | -0.954 | 8.723 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 37 | ASN | 0 | -0.016 | -0.013 | 6.578 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 38 | VAL | 0 | 0.009 | 0.011 | 7.071 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 39 | LEU | 0 | -0.022 | -0.006 | 9.092 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 40 | LEU | 0 | -0.026 | -0.019 | 10.437 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 41 | ASP | -1 | -0.736 | -0.830 | 13.980 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 42 | VAL | 0 | -0.036 | -0.023 | 15.955 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 43 | MET | 0 | -0.014 | 0.004 | 19.641 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 44 | VAL | 0 | -0.022 | -0.005 | 22.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 45 | LEU | 0 | -0.018 | -0.005 | 25.766 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 46 | LYS | 1 | 0.927 | 0.967 | 26.958 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 47 | THR | 0 | -0.062 | -0.028 | 30.825 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 48 | TRP | 0 | 0.071 | 0.040 | 31.688 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 49 | GLY | 0 | 0.003 | -0.018 | 32.846 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 50 | TYR | 0 | 0.031 | 0.010 | 31.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 51 | ARG | 1 | 0.931 | 0.968 | 31.766 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 52 | GLY | 0 | 0.027 | 0.018 | 31.054 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 53 | VAL | 0 | 0.009 | 0.001 | 26.472 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 54 | VAL | 0 | -0.036 | -0.019 | 27.153 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 55 | GLN | 0 | -0.042 | -0.022 | 28.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 56 | ALA | 0 | -0.017 | -0.001 | 24.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 57 | LEU | 0 | -0.004 | -0.009 | 21.300 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 58 | SER | 0 | -0.010 | 0.035 | 23.923 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 59 | PRO | 0 | -0.015 | -0.017 | 22.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 60 | PRO | 0 | 0.025 | 0.018 | 20.149 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 61 | PRO | 0 | -0.022 | -0.005 | 16.167 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 62 | SER | 0 | 0.053 | 0.007 | 14.277 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 63 | GLY | 0 | -0.033 | -0.023 | 10.692 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 64 | TYR | 0 | -0.116 | -0.097 | 9.516 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 65 | ASP | -1 | -0.797 | -0.892 | 7.532 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 66 | LEU | 0 | -0.049 | -0.032 | 10.693 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 67 | TRP | 0 | 0.012 | 0.005 | 14.114 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 68 | ILE | 0 | 0.010 | -0.004 | 17.287 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 69 | ASN | 0 | -0.001 | 0.010 | 19.922 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 70 | ALA | 0 | 0.006 | -0.008 | 23.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 71 | GLY | 0 | 0.020 | -0.002 | 25.435 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 72 | PHE | 0 | -0.047 | -0.033 | 29.155 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 73 | ALA | 0 | 0.013 | 0.015 | 32.729 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 74 | GLY | 0 | -0.034 | -0.001 | 34.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 75 | ALA | 0 | 0.009 | -0.002 | 37.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 76 | ALA | 0 | 0.045 | 0.002 | 39.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 77 | ASN | 0 | 0.086 | 0.045 | 41.518 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 78 | PRO | 0 | 0.016 | 0.002 | 42.600 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 79 | ASN | 0 | -0.057 | -0.033 | 42.984 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 80 | ILE | 0 | -0.035 | 0.007 | 37.591 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 81 | PRO | 0 | 0.007 | 0.018 | 38.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 82 | LEU | 0 | 0.008 | 0.020 | 38.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 83 | LEU | 0 | -0.041 | -0.024 | 36.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 84 | LYS | 1 | 0.913 | 0.963 | 34.144 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 85 | THR | 0 | 0.013 | -0.002 | 28.185 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 86 | TYR | 0 | 0.028 | 0.008 | 30.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 87 | THR | 0 | -0.022 | 0.008 | 24.653 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 88 | ILE | 0 | -0.002 | -0.015 | 26.223 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 89 | THR | 0 | -0.022 | -0.012 | 26.082 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 90 | SER | 0 | 0.026 | 0.025 | 27.654 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 91 | VAL | 0 | -0.016 | -0.009 | 27.858 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 92 | LYS | 1 | 0.980 | 0.997 | 30.554 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 93 | GLU | -1 | -0.850 | -0.940 | 33.483 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 94 | LEU | 0 | -0.030 | -0.002 | 35.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 95 | THR | 0 | -0.061 | -0.042 | 38.758 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 96 | PRO | 0 | 0.069 | 0.049 | 37.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 97 | THR | 0 | -0.006 | -0.021 | 34.934 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 98 | THR | 0 | -0.058 | -0.023 | 38.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 99 | SER | 0 | -0.026 | -0.008 | 39.171 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 100 | VAL | 0 | -0.080 | -0.035 | 36.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 101 | GLU | -1 | -0.848 | -0.917 | 37.436 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 102 | GLU | -1 | -0.849 | -0.933 | 32.516 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 103 | GLU | -1 | -0.924 | -0.982 | 31.660 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 104 | LEU | 0 | -0.057 | -0.027 | 26.434 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 105 | GLU | -1 | -0.893 | -0.949 | 25.602 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 106 | VAL | 0 | -0.074 | -0.033 | 23.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 107 | THR | 0 | 0.021 | 0.008 | 18.811 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 108 | PRO | 0 | -0.021 | 0.000 | 21.885 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 109 | ILE | 0 | 0.038 | 0.015 | 19.624 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 110 | PRO | 0 | 0.014 | 0.002 | 20.116 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 111 | ARG | 1 | 0.936 | 0.954 | 23.144 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 112 | LEU | 0 | 0.030 | 0.018 | 24.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 113 | PRO | 0 | -0.064 | -0.026 | 27.873 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 114 | LEU | 0 | 0.040 | 0.023 | 28.021 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 115 | ALA | 0 | -0.015 | -0.004 | 30.478 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 116 | GLN | 0 | 0.001 | 0.013 | 30.797 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 117 | LEU | 0 | -0.029 | -0.019 | 29.557 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 118 | THR | 0 | 0.004 | 0.010 | 32.723 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 119 | SER | 0 | -0.018 | -0.014 | 31.994 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 120 | VAL | 0 | -0.014 | -0.008 | 34.435 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 121 | ARG | 1 | 0.885 | 0.937 | 35.441 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 122 | SER | 0 | -0.018 | -0.014 | 38.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 123 | PRO | 0 | -0.023 | -0.029 | 40.891 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 124 | TYR | 0 | 0.102 | 0.062 | 40.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 125 | ARG | 1 | 0.877 | 0.937 | 42.697 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 126 | ASP | -1 | -0.849 | -0.911 | 45.458 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 127 | GLY | 0 | -0.079 | -0.043 | 46.637 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 128 | PHE | 0 | -0.007 | -0.020 | 44.436 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 129 | HIS | 0 | -0.027 | -0.006 | 46.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 130 | GLU | -1 | -0.816 | -0.904 | 42.749 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 131 | HIS | 0 | -0.027 | 0.006 | 41.578 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 132 | LEU | 0 | -0.057 | -0.030 | 39.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 133 | GLN | 0 | 0.026 | 0.006 | 35.642 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 134 | LEU | 0 | -0.023 | -0.012 | 32.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 135 | VAL | 0 | 0.016 | 0.006 | 35.513 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 136 | ASP | -1 | -0.726 | -0.852 | 30.705 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 137 | MET | 0 | -0.015 | 0.008 | 33.292 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 138 | GLU | -1 | -0.823 | -0.918 | 28.734 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 139 | GLY | 0 | 0.060 | 0.027 | 27.441 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 140 | PHE | 0 | 0.015 | 0.001 | 27.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 141 | PHE | 0 | -0.030 | -0.024 | 28.040 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 142 | ILE | 0 | -0.001 | -0.002 | 23.022 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 143 | ALA | 0 | 0.033 | 0.012 | 23.416 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 144 | LYS | 1 | 0.859 | 0.942 | 23.732 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 145 | GLN | 0 | -0.042 | -0.049 | 23.076 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 146 | ALA | 0 | 0.033 | 0.016 | 19.353 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 147 | SER | 0 | -0.011 | -0.006 | 19.502 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 148 | LEU | 0 | -0.053 | -0.012 | 21.370 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 149 | VAL | 0 | -0.081 | -0.036 | 16.688 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 150 | ALA | 0 | -0.042 | -0.012 | 16.356 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 151 | CYS | 0 | -0.015 | 0.015 | 14.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 152 | PRO | 0 | 0.009 | 0.010 | 14.256 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 153 | CYS | 0 | 0.046 | 0.017 | 17.043 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 154 | SER | 0 | -0.007 | -0.012 | 19.671 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 155 | MET | 0 | -0.045 | -0.020 | 21.215 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 156 | ILE | 0 | -0.025 | -0.007 | 22.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 157 | LYS | 1 | 0.859 | 0.909 | 25.966 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 158 | VAL | 0 | -0.025 | -0.004 | 29.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 159 | SER | 0 | 0.008 | -0.011 | 32.209 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 160 | SER | 0 | 0.042 | 0.000 | 35.735 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 161 | ASN | 0 | -0.054 | -0.039 | 37.469 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 162 | TYR | 0 | 0.039 | 0.026 | 40.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 163 | THR | 0 | -0.022 | -0.008 | 41.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 164 | THR | 0 | 0.028 | 0.018 | 43.690 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 165 | ARG | 1 | 0.911 | 0.935 | 46.700 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 166 | GLU | -1 | -0.863 | -0.951 | 48.027 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 167 | GLY | 0 | 0.028 | 0.040 | 44.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 168 | GLN | 0 | -0.061 | -0.058 | 39.607 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 169 | ASP | -1 | -0.857 | -0.917 | 43.021 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 170 | PHE | 0 | -0.017 | -0.009 | 39.835 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 171 | LEU | 0 | 0.033 | 0.021 | 37.171 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 172 | LYS | 1 | 0.889 | 0.923 | 39.625 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 173 | ASN | 0 | -0.028 | -0.003 | 41.541 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 174 | ASN | 0 | -0.018 | -0.008 | 38.998 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 175 | LYS | 1 | 0.999 | 1.009 | 36.548 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 176 | VAL | 0 | 0.034 | 0.019 | 34.925 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 177 | LYS | 1 | 0.961 | 0.977 | 34.093 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 178 | LEU | 0 | -0.009 | 0.004 | 33.919 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 179 | SER | 0 | 0.042 | 0.023 | 30.271 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 180 | GLN | 0 | -0.014 | -0.009 | 29.452 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 181 | LYS | 1 | 0.898 | 0.961 | 29.444 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 182 | LEU | 0 | -0.014 | 0.003 | 26.753 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 183 | ALA | 0 | 0.021 | 0.017 | 25.127 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 184 | GLU | -1 | -0.925 | -0.970 | 24.655 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 185 | ALA | 0 | -0.041 | -0.010 | 25.040 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 186 | ILE | 0 | 0.016 | -0.004 | 19.959 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 187 | PHE | 0 | -0.031 | -0.002 | 20.039 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 188 | PRO | 0 | -0.001 | -0.013 | 19.714 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 189 | ILE | 0 | 0.021 | 0.012 | 16.563 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 190 | TYR | 0 | 0.033 | 0.039 | 13.536 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 191 | SER | 0 | 0.033 | -0.011 | 14.455 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 192 | SER | 0 | -0.153 | -0.067 | 15.337 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 193 | PHE | 0 | 0.013 | -0.002 | 10.240 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 194 | ILE | 0 | -0.044 | -0.006 | 10.165 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 195 | NME | 0 | -0.025 | 0.000 | 10.433 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |