FMODB ID: ZVYVN
Calculation Name: 5NLB-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5NLB
Chain ID: A
UniProt ID: Q13618
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 | 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 | 154 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1356689.922344 |
---|---|
FMO2-HF: Nuclear repulsion | 1294626.249542 |
FMO2-HF: Total energy | -62063.672803 |
FMO2-MP2: Total energy | -62237.52428 |
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:51:THR)
Summations of interaction energy for
fragment #1(A:51:THR)
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. |
-0.284 | 1.344 | -0.015 | -0.865 | -0.747 | 0.004 |
Interaction energy analysis for fragmet #1(A:51:THR)
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 | 53 | SER | 0 | 0.019 | -0.010 | 3.890 | -0.093 | 1.535 | -0.015 | -0.865 | -0.747 | 0.004 |
4 | A | 54 | TYR | 0 | -0.013 | 0.013 | 7.024 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 55 | THR | 0 | -0.003 | -0.013 | 10.583 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 56 | LEU | 0 | 0.009 | 0.012 | 14.153 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 57 | GLU | -1 | -0.867 | -0.936 | 17.594 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 58 | ASP | -1 | -0.889 | -0.938 | 20.471 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 59 | HIS | 0 | 0.005 | 0.001 | 20.107 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 60 | THR | 0 | 0.007 | -0.003 | 21.546 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 61 | LYS | 1 | 0.917 | 0.947 | 23.722 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 62 | GLN | 0 | 0.017 | 0.015 | 23.896 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 63 | ALA | 0 | -0.006 | -0.007 | 23.753 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 64 | PHE | 0 | -0.007 | -0.005 | 25.877 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 65 | GLY | 0 | 0.001 | 0.011 | 28.695 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 66 | ILE | 0 | -0.012 | -0.017 | 26.552 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 67 | MET | 0 | -0.010 | 0.006 | 27.241 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 68 | ASN | 0 | 0.039 | 0.021 | 31.229 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 69 | GLU | -1 | -0.918 | -0.947 | 33.678 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 70 | LEU | 0 | 0.011 | 0.000 | 30.714 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 71 | ARG | 1 | 0.893 | 0.947 | 34.856 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 72 | LEU | 0 | -0.029 | -0.006 | 37.197 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 73 | SER | 0 | -0.076 | -0.031 | 38.187 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 74 | GLN | 0 | -0.041 | -0.043 | 40.208 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 75 | GLN | 0 | -0.011 | 0.004 | 36.301 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 76 | LEU | 0 | -0.005 | -0.020 | 32.285 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 77 | CYS | 0 | -0.108 | -0.025 | 35.274 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 78 | ASP | -1 | -0.720 | -0.843 | 34.640 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 79 | VAL | 0 | -0.046 | -0.016 | 37.744 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 80 | THR | 0 | 0.018 | -0.001 | 40.259 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 81 | LEU | 0 | -0.017 | 0.000 | 41.493 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 82 | GLN | 0 | 0.034 | 0.006 | 45.403 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 83 | VAL | 0 | 0.006 | 0.011 | 46.941 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 84 | LYS | 1 | 0.853 | 0.915 | 49.587 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 85 | TYR | 0 | 0.021 | 0.006 | 53.313 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 86 | GLN | 0 | -0.032 | -0.015 | 55.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 87 | ASP | -1 | -0.882 | -0.939 | 59.039 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 88 | ALA | 0 | -0.044 | -0.011 | 55.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 89 | PRO | 0 | 0.000 | -0.001 | 56.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 90 | ALA | 0 | -0.027 | -0.019 | 53.671 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 91 | ALA | 0 | -0.009 | 0.003 | 49.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 92 | GLN | 0 | 0.018 | -0.003 | 48.053 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 93 | PHE | 0 | -0.031 | -0.007 | 43.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 94 | MET | 0 | 0.003 | 0.013 | 41.573 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 95 | ALA | 0 | 0.013 | -0.006 | 38.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 96 | HIS | 0 | 0.075 | 0.057 | 33.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 97 | LYS | 1 | 0.863 | 0.915 | 34.111 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 98 | VAL | 0 | 0.018 | -0.001 | 28.453 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 99 | VAL | 0 | 0.019 | 0.022 | 30.324 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 100 | LEU | 0 | 0.034 | 0.019 | 31.918 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 101 | ALA | 0 | -0.010 | 0.005 | 32.068 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 102 | SER | 0 | -0.069 | -0.037 | 28.969 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 103 | SER | 0 | -0.012 | 0.008 | 30.444 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 104 | SER | 0 | -0.037 | -0.018 | 33.302 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 105 | PRO | 0 | 0.022 | -0.007 | 34.482 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 106 | VAL | 0 | 0.023 | 0.030 | 35.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 107 | PHE | 0 | -0.007 | -0.007 | 36.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 108 | LYS | 1 | 0.851 | 0.905 | 30.205 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 109 | ALA | 0 | -0.007 | -0.018 | 34.836 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 110 | MET | 0 | -0.039 | 0.005 | 37.517 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 111 | PHE | 0 | 0.016 | -0.017 | 36.350 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 112 | THR | 0 | -0.012 | 0.023 | 34.783 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 113 | ASN | 0 | -0.046 | -0.030 | 35.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 114 | GLY | 0 | -0.023 | 0.000 | 37.197 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 115 | LEU | 0 | 0.031 | 0.027 | 40.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 116 | ARG | 1 | 0.860 | 0.915 | 42.820 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 117 | GLU | -1 | -0.833 | -0.916 | 42.017 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 118 | GLN | 0 | -0.008 | 0.000 | 37.804 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 119 | GLY | 0 | -0.003 | -0.026 | 39.084 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 120 | MET | 0 | -0.058 | -0.005 | 40.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 121 | GLU | -1 | -0.877 | -0.925 | 40.604 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 122 | VAL | 0 | -0.081 | -0.051 | 42.991 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 123 | VAL | 0 | -0.029 | -0.012 | 44.314 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 124 | SER | 0 | -0.048 | -0.030 | 46.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 125 | ILE | 0 | 0.012 | -0.005 | 44.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 126 | GLU | -1 | -0.872 | -0.921 | 48.414 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 127 | GLY | 0 | 0.010 | 0.017 | 49.231 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 128 | ILE | 0 | -0.009 | -0.014 | 49.299 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 129 | HIS | 0 | 0.034 | 0.015 | 51.149 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 130 | PRO | 0 | 0.052 | 0.010 | 48.797 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 131 | LYS | 1 | 0.989 | 0.997 | 48.027 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 132 | VAL | 0 | 0.012 | 0.003 | 46.764 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 133 | MET | 0 | 0.006 | 0.013 | 44.449 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 134 | GLU | -1 | -0.877 | -0.911 | 43.239 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 135 | ARG | 1 | 0.778 | 0.868 | 42.657 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 136 | LEU | 0 | 0.002 | 0.002 | 41.063 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 137 | ILE | 0 | 0.003 | 0.003 | 38.627 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 138 | GLU | -1 | -0.841 | -0.930 | 37.798 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 139 | PHE | 0 | 0.005 | 0.027 | 34.674 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 140 | ALA | 0 | -0.058 | -0.028 | 34.758 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 141 | TYR | 0 | -0.008 | -0.035 | 33.328 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 142 | THR | 0 | -0.069 | -0.062 | 33.169 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 143 | ALA | 0 | -0.045 | -0.010 | 31.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 144 | SER | 0 | -0.016 | -0.010 | 33.725 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 145 | ILE | 0 | 0.044 | 0.013 | 37.179 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 146 | SER | 0 | -0.001 | 0.017 | 40.751 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 147 | MET | 0 | -0.024 | -0.020 | 42.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 148 | GLY | 0 | 0.016 | -0.006 | 46.631 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 149 | GLU | -1 | -0.823 | -0.910 | 50.321 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 150 | LYS | 1 | 0.902 | 0.959 | 52.699 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 151 | CYS | 0 | 0.003 | -0.003 | 49.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 152 | VAL | 0 | 0.047 | 0.037 | 47.260 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 153 | LEU | 0 | 0.044 | 0.040 | 48.795 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 154 | HIS | 0 | 0.018 | 0.000 | 49.996 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 155 | VAL | 0 | -0.018 | -0.024 | 44.850 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 156 | MET | 0 | 0.040 | 0.030 | 45.234 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 157 | ASN | 0 | -0.003 | -0.008 | 45.624 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 158 | GLY | 0 | 0.018 | 0.010 | 45.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 159 | ALA | 0 | -0.019 | -0.013 | 41.378 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 160 | VAL | 0 | -0.005 | -0.009 | 41.983 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 161 | MET | 0 | -0.021 | 0.020 | 43.631 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 162 | TYR | 0 | -0.017 | -0.036 | 41.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 163 | GLN | 0 | 0.003 | 0.001 | 37.953 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 164 | ILE | 0 | -0.018 | -0.012 | 36.092 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 165 | ASP | -1 | -0.783 | -0.902 | 36.363 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 166 | SER | 0 | -0.016 | -0.006 | 33.947 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 167 | VAL | 0 | 0.028 | 0.007 | 36.082 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 168 | VAL | 0 | 0.025 | 0.021 | 38.851 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 169 | ARG | 1 | 0.746 | 0.845 | 37.837 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 170 | ALA | 0 | 0.008 | 0.003 | 38.691 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 171 | CYS | 0 | -0.072 | -0.041 | 40.526 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 172 | SER | 0 | -0.062 | -0.072 | 42.660 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 173 | ASP | -1 | -0.806 | -0.881 | 40.695 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 174 | PHE | 0 | -0.012 | 0.018 | 43.934 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 175 | LEU | 0 | -0.001 | -0.017 | 45.538 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 176 | VAL | 0 | -0.063 | -0.016 | 46.624 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 177 | GLN | 0 | -0.082 | -0.032 | 46.553 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 178 | GLN | 0 | -0.032 | -0.035 | 49.908 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 179 | LEU | 0 | -0.029 | -0.004 | 53.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 180 | ASP | -1 | -0.863 | -0.919 | 54.918 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 181 | PRO | 0 | -0.053 | -0.046 | 58.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 182 | SER | 0 | 0.006 | -0.001 | 60.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 183 | ASN | 0 | 0.010 | -0.014 | 58.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 184 | ALA | 0 | 0.016 | 0.020 | 57.317 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 185 | ILE | 0 | -0.002 | -0.004 | 57.688 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 186 | GLY | 0 | 0.044 | 0.015 | 58.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 187 | ILE | 0 | 0.019 | 0.012 | 52.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 188 | ALA | 0 | 0.019 | 0.008 | 54.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 189 | ASN | 0 | -0.042 | -0.018 | 55.149 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 190 | PHE | 0 | 0.006 | -0.001 | 52.494 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 191 | ALA | 0 | 0.011 | 0.009 | 50.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 192 | GLU | -1 | -0.892 | -0.936 | 50.955 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 193 | GLN | 0 | -0.050 | -0.024 | 53.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 194 | ILE | 0 | -0.089 | -0.053 | 47.715 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 195 | GLY | 0 | 0.055 | 0.042 | 48.355 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 196 | CYS | 0 | -0.045 | -0.022 | 43.346 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 197 | VAL | 0 | 0.070 | 0.063 | 46.666 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 198 | GLU | -1 | -0.799 | -0.878 | 43.045 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 199 | LEU | 0 | -0.009 | -0.029 | 46.241 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 200 | HIS | 0 | 0.014 | -0.008 | 48.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 201 | GLN | 0 | 0.001 | 0.003 | 48.040 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 202 | ARG | 1 | 0.783 | 0.885 | 42.969 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 203 | ALA | 0 | -0.005 | 0.015 | 50.064 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 204 | ARG | 1 | 0.962 | 0.991 | 53.390 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |