FMODB ID: G68L1
Calculation Name: 4X2H-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4X2H
Chain ID: B
UniProt ID: G0SET4
Base Structure: X-ray
Registration Date: 2023-06-22
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 | OptHSide |
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 | 175 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1858101.561586 |
---|---|
FMO2-HF: Nuclear repulsion | 1787850.630362 |
FMO2-HF: Total energy | -70250.931224 |
FMO2-MP2: Total energy | -70456.148527 |
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:2:LEU)
Summations of interaction energy for
fragment #1(B:2:LEU)
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. |
-14.627 | -9.772 | 1.549 | -1.653 | -4.75 | 0.008 |
Interaction energy analysis for fragmet #1(B:2:LEU)
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 | 4 | ARG | 1 | 0.987 | 0.976 | 3.181 | -8.618 | -6.077 | 0.130 | -0.803 | -1.867 | 0.007 |
4 | B | 5 | ARG | 1 | 0.946 | 0.977 | 3.128 | -3.644 | -2.624 | 0.080 | -0.282 | -0.818 | 0.001 |
5 | B | 6 | TYR | 0 | 0.035 | 0.023 | 2.413 | -1.735 | -0.441 | 1.339 | -0.568 | -2.065 | 0.000 |
6 | B | 7 | ALA | 0 | -0.005 | 0.008 | 6.642 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 8 | ALA | 0 | 0.024 | 0.007 | 8.046 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 9 | LYS | 1 | 0.919 | 0.952 | 8.708 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 10 | SER | 0 | -0.038 | -0.012 | 10.471 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 11 | PHE | 0 | -0.021 | -0.021 | 12.323 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 12 | VAL | 0 | 0.053 | 0.026 | 13.417 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 13 | GLU | -1 | -0.863 | -0.909 | 14.589 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 14 | TRP | 0 | -0.047 | -0.015 | 16.428 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 15 | TYR | 0 | 0.074 | 0.028 | 18.009 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 16 | TYR | 0 | 0.024 | -0.043 | 17.721 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 17 | ARG | 1 | 0.873 | 0.948 | 18.130 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 18 | GLN | 0 | -0.040 | -0.026 | 21.799 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 19 | ILE | 0 | 0.032 | 0.032 | 23.673 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 20 | ASN | 0 | -0.046 | -0.024 | 23.612 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 21 | GLU | -1 | -0.862 | -0.909 | 25.649 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 22 | ASN | 0 | -0.082 | -0.047 | 28.452 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 23 | LYS | 1 | 0.837 | 0.906 | 26.784 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 24 | PRO | 0 | -0.012 | 0.001 | 27.788 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 25 | VAL | 0 | 0.010 | -0.013 | 23.292 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 26 | ALA | 0 | 0.047 | 0.024 | 24.153 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 27 | SER | 0 | -0.042 | -0.022 | 23.941 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 28 | GLY | 0 | -0.036 | -0.026 | 20.638 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 29 | TYR | 0 | -0.009 | -0.016 | 20.510 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 30 | VAL | 0 | -0.015 | -0.015 | 21.196 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 31 | ASN | 0 | 0.042 | 0.023 | 23.392 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 32 | ASN | 0 | -0.030 | -0.006 | 26.167 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 33 | ASN | 0 | 0.000 | 0.006 | 21.413 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 34 | ALA | 0 | 0.035 | 0.024 | 24.845 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 35 | THR | 0 | -0.003 | -0.027 | 22.625 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 36 | TYR | 0 | -0.033 | -0.056 | 18.343 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 37 | THR | 0 | 0.009 | 0.011 | 24.979 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 38 | LYS | 1 | 0.911 | 0.962 | 28.261 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 39 | ALA | 0 | -0.049 | -0.031 | 26.150 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 40 | GLY | 0 | 0.020 | 0.024 | 28.171 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 41 | HIS | 0 | -0.102 | -0.072 | 22.568 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 42 | PRO | 0 | 0.012 | 0.021 | 25.793 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 43 | PRO | 0 | 0.020 | 0.006 | 26.853 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 44 | ALA | 0 | 0.003 | -0.003 | 24.456 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 45 | ASP | -1 | -0.873 | -0.916 | 24.972 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 46 | ILE | 0 | 0.020 | 0.009 | 25.168 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 47 | THR | 0 | -0.035 | -0.012 | 26.681 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 48 | ILE | 0 | 0.048 | 0.022 | 27.118 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 49 | ASN | 0 | 0.018 | -0.009 | 28.892 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 50 | GLY | 0 | -0.045 | -0.025 | 30.243 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 51 | ARG | 1 | 0.915 | 0.957 | 32.022 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 52 | VAL | 0 | -0.006 | -0.008 | 31.070 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 53 | VAL | 0 | -0.044 | -0.019 | 30.440 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 54 | ALA | 0 | 0.010 | 0.018 | 31.003 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 55 | THR | 0 | -0.027 | -0.046 | 30.714 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 56 | PRO | 0 | 0.031 | 0.009 | 26.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 57 | GLU | -1 | -0.782 | -0.871 | 28.766 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 58 | GLU | -1 | -0.824 | -0.893 | 31.817 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 59 | TRP | 0 | 0.046 | 0.006 | 25.026 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 60 | ASP | -1 | -0.730 | -0.882 | 28.501 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 61 | THR | 0 | -0.116 | -0.064 | 30.697 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 62 | MET | 0 | 0.038 | 0.035 | 32.200 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 63 | LEU | 0 | -0.023 | -0.001 | 27.063 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 64 | LYS | 1 | 0.829 | 0.908 | 31.615 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 65 | GLU | -1 | -0.881 | -0.944 | 34.466 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 66 | GLN | 0 | -0.023 | 0.007 | 30.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 67 | ARG | 1 | 0.878 | 0.945 | 30.311 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 68 | ALA | 0 | -0.014 | 0.006 | 35.315 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 76 | SER | 0 | 0.015 | -0.014 | 41.882 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 77 | THR | 0 | 0.007 | 0.009 | 43.369 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 78 | LEU | 0 | -0.034 | -0.003 | 38.294 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 79 | PRO | 0 | 0.030 | 0.029 | 41.874 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 80 | ILE | 0 | 0.031 | -0.003 | 42.052 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 81 | GLY | 0 | 0.011 | 0.004 | 39.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 82 | ARG | 1 | 0.814 | 0.915 | 37.213 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 83 | LYS | 1 | 0.832 | 0.912 | 29.243 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 84 | PRO | 0 | 0.011 | 0.001 | 34.705 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 85 | VAL | 0 | 0.030 | 0.017 | 29.620 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 86 | ARG | 1 | 0.706 | 0.818 | 26.930 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 87 | TYR | 0 | -0.018 | 0.007 | 23.629 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 88 | ASP | -1 | -0.762 | -0.846 | 22.893 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 89 | VAL | 0 | -0.032 | -0.025 | 16.476 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 90 | ASP | -1 | -0.853 | -0.930 | 19.237 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 91 | CYS | 0 | -0.083 | -0.038 | 15.338 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 92 | PHE | 0 | 0.024 | -0.004 | 9.273 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 93 | ASP | -1 | -0.878 | -0.931 | 10.461 | 1.510 | 1.510 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 94 | VAL | 0 | -0.001 | 0.001 | 7.149 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 95 | HIS | 1 | 0.863 | 0.938 | 8.547 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 96 | VAL | 0 | 0.008 | 0.000 | 6.820 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 97 | ILE | 0 | 0.001 | -0.003 | 9.713 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 98 | ASN | 0 | 0.043 | 0.014 | 12.539 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 99 | ALA | 0 | 0.003 | 0.003 | 9.705 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 100 | ASP | -1 | -0.742 | -0.836 | 11.101 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 101 | TYR | 0 | -0.016 | -0.003 | 13.830 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 102 | ARG | 1 | 0.924 | 0.919 | 15.800 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 103 | PHE | 0 | 0.017 | 0.024 | 18.970 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 104 | ALA | 0 | 0.034 | 0.008 | 20.782 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 105 | ALA | 0 | -0.017 | 0.004 | 19.059 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 106 | PRO | 0 | -0.010 | -0.007 | 19.266 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 107 | GLN | 0 | 0.091 | 0.042 | 20.197 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 108 | ARG | 1 | 1.019 | 1.002 | 18.944 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 109 | MET | 0 | -0.046 | -0.017 | 14.081 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 110 | ILE | 0 | -0.047 | -0.035 | 15.578 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 111 | GLU | -1 | -0.977 | -0.977 | 17.075 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 112 | GLN | 0 | -0.016 | -0.009 | 14.938 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 113 | HIS | 1 | 0.748 | 0.839 | 10.757 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 114 | ALA | 0 | 0.108 | 0.065 | 12.274 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 115 | PRO | 0 | 0.008 | -0.014 | 11.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 116 | THR | 0 | -0.005 | -0.003 | 8.257 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 117 | ASP | -1 | -0.829 | -0.893 | 6.908 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 118 | GLY | 0 | -0.034 | -0.017 | 5.390 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 119 | VAL | 0 | 0.037 | 0.032 | 6.448 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 120 | ARG | 1 | 0.793 | 0.897 | 9.383 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 121 | MET | 0 | -0.059 | -0.021 | 6.572 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 122 | MET | 0 | 0.027 | 0.026 | 10.639 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 123 | MET | 0 | -0.075 | -0.041 | 9.020 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 124 | ALA | 0 | 0.049 | 0.036 | 12.010 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 125 | LEU | 0 | -0.047 | -0.026 | 11.621 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 126 | THR | 0 | 0.003 | 0.015 | 13.800 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 127 | VAL | 0 | 0.011 | -0.019 | 14.759 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 128 | SER | 0 | 0.021 | 0.013 | 17.090 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 129 | GLY | 0 | 0.060 | 0.036 | 19.426 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 130 | SER | 0 | -0.036 | 0.003 | 22.130 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 131 | VAL | 0 | -0.033 | -0.015 | 25.548 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 132 | TYR | 0 | 0.002 | 0.001 | 26.677 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 133 | PHE | 0 | 0.013 | -0.007 | 30.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 134 | GLY | 0 | 0.068 | 0.018 | 34.172 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 135 | ALA | 0 | 0.007 | 0.028 | 32.767 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 136 | SER | 0 | -0.026 | -0.059 | 34.754 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 137 | PRO | 0 | -0.050 | -0.041 | 31.941 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 138 | ARG | 1 | 0.916 | 0.952 | 29.568 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 139 | SER | 0 | 0.012 | 0.028 | 30.508 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 140 | THR | 0 | 0.036 | 0.005 | 27.711 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 141 | ASP | -1 | -0.890 | -0.943 | 30.988 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 142 | ASP | -1 | -0.745 | -0.828 | 34.507 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 143 | TYR | 0 | -0.039 | -0.022 | 33.203 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 144 | VAL | 0 | -0.013 | 0.007 | 35.891 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 145 | ILE | 0 | -0.005 | -0.011 | 34.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 146 | LYS | 1 | 0.936 | 0.973 | 27.454 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 147 | GLN | 0 | -0.057 | -0.019 | 30.016 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 148 | HIS | 0 | 0.035 | 0.024 | 23.242 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 149 | PHE | 0 | -0.033 | -0.029 | 20.890 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 150 | ASN | 0 | 0.010 | -0.009 | 20.505 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 151 | ASP | -1 | -0.748 | -0.847 | 19.860 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 152 | VAL | 0 | -0.037 | -0.018 | 18.218 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 153 | PHE | 0 | 0.024 | -0.008 | 16.444 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 154 | ILE | 0 | 0.003 | 0.011 | 16.285 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 155 | LEU | 0 | -0.047 | -0.020 | 12.733 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 156 | VAL | 0 | 0.032 | 0.021 | 14.614 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 157 | PRO | 0 | 0.009 | 0.008 | 13.375 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 158 | ASN | 0 | 0.033 | 0.028 | 15.136 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 159 | TRP | 0 | 0.040 | -0.005 | 15.419 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 160 | ASP | -1 | -0.804 | -0.875 | 18.483 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 161 | VAL | 0 | -0.072 | -0.033 | 15.634 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 162 | LEU | 0 | -0.042 | -0.022 | 11.368 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 163 | GLU | -1 | -0.862 | -0.902 | 11.370 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 164 | LYS | 1 | 0.840 | 0.930 | 15.077 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 165 | PRO | 0 | 0.034 | 0.015 | 18.530 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 166 | GLY | 0 | 0.013 | 0.000 | 19.612 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 167 | ALA | 0 | -0.026 | -0.005 | 18.134 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 168 | ARG | 1 | 0.932 | 0.969 | 17.775 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 169 | SER | 0 | 0.004 | 0.009 | 17.757 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 170 | GLY | 0 | 0.046 | 0.017 | 19.044 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 171 | ARG | 1 | 0.892 | 0.960 | 13.331 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 172 | LYS | 1 | 0.992 | 0.989 | 10.760 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 173 | TYR | 0 | -0.020 | -0.031 | 9.463 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 174 | LEU | 0 | -0.025 | -0.006 | 14.598 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 175 | ILE | 0 | -0.003 | -0.001 | 17.798 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 176 | ALA | 0 | 0.015 | 0.008 | 19.332 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 177 | SER | 0 | 0.000 | -0.004 | 20.324 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 178 | HIS | 0 | -0.032 | -0.022 | 20.519 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 179 | LYS | 1 | 0.821 | 0.910 | 22.204 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 180 | TYR | 0 | 0.044 | 0.021 | 22.962 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 181 | ARG | 1 | 0.889 | 0.945 | 25.065 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 182 | ALA | 0 | 0.048 | 0.030 | 26.063 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 183 | TYR | 0 | 0.031 | 0.026 | 26.584 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |