![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 14M9Z
Calculation Name: 3GIO-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3GIO
Chain ID: A
UniProt ID: O25318
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 148 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1374205.192768 |
---|---|
FMO2-HF: Nuclear repulsion | 1314501.394902 |
FMO2-HF: Total energy | -59703.797866 |
FMO2-MP2: Total energy | -59877.880086 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020968/ligand_interaction/ligand_F020968.png)
Ligand Interaction
![ligand interaction](./Kdata/F020968/ligand_interaction/ligand_interaction_F020968.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(A:34:ASN)
Summations of interaction energy for
fragment #1(A:34:ASN)
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. |
-4.836 | -3.814 | 9.026 | -5.117 | -4.931 | -0.023 |
Interaction energy analysis for fragmet #1(A:34:ASN)
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 | 36 | PHE | 0 | 0.001 | -0.003 | 3.896 | -3.307 | -0.968 | 0.000 | -1.246 | -1.093 | 0.006 |
4 | A | 37 | LEU | 0 | 0.017 | 0.020 | 5.187 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 38 | GLN | 0 | -0.023 | -0.018 | 7.088 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 39 | ASP | -1 | -0.905 | -0.954 | 9.926 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 40 | VAL | 0 | -0.027 | 0.001 | 11.426 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 41 | PRO | 0 | 0.019 | 0.008 | 13.284 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 42 | TYR | 0 | 0.040 | 0.006 | 16.694 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 43 | TRP | 0 | 0.001 | -0.009 | 17.562 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 44 | MET | 0 | -0.023 | 0.008 | 12.691 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 45 | LEU | 0 | -0.034 | -0.001 | 14.872 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 46 | GLN | 0 | 0.014 | 0.004 | 14.748 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 47 | ASN | 0 | -0.002 | -0.009 | 17.252 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 48 | ARG | 1 | 0.892 | 0.940 | 19.448 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 49 | SER | 0 | 0.057 | 0.018 | 22.471 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 50 | GLU | -1 | -0.975 | -0.965 | 24.953 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 51 | TYR | 0 | -0.005 | -0.001 | 27.666 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 52 | ILE | 0 | 0.029 | 0.010 | 28.862 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 53 | THR | 0 | 0.021 | 0.012 | 30.068 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 54 | GLN | 0 | -0.029 | -0.018 | 25.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 55 | GLY | 0 | -0.002 | 0.000 | 24.997 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 56 | VAL | 0 | -0.001 | -0.010 | 18.543 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 57 | ASP | -1 | -0.820 | -0.895 | 19.266 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 58 | SER | 0 | -0.050 | -0.044 | 14.881 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 59 | SER | 0 | -0.031 | -0.030 | 16.274 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 60 | HIS | 0 | -0.030 | 0.000 | 11.532 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 61 | ILE | 0 | -0.024 | -0.003 | 13.615 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 62 | VAL | 0 | -0.026 | -0.011 | 15.243 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 63 | ASP | -1 | -0.876 | -0.938 | 17.812 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 64 | GLY | 0 | -0.036 | -0.023 | 20.007 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 65 | LYS | 1 | 0.848 | 0.928 | 20.461 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 66 | LYS | 1 | 0.887 | 0.943 | 20.129 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 67 | THR | 0 | 0.095 | 0.031 | 15.875 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 68 | GLU | -1 | -0.776 | -0.871 | 18.473 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 69 | GLU | -1 | -0.849 | -0.909 | 21.681 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 70 | ILE | 0 | 0.036 | 0.006 | 16.808 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 71 | GLU | -1 | -0.784 | -0.875 | 19.055 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 72 | LYS | 1 | 0.818 | 0.917 | 20.309 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 73 | ILE | 0 | -0.015 | 0.005 | 21.087 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 74 | ALA | 0 | 0.032 | 0.027 | 18.568 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 75 | THR | 0 | 0.014 | -0.029 | 20.588 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 76 | LYS | 1 | 0.928 | 0.982 | 23.561 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 77 | ARG | 1 | 0.891 | 0.948 | 18.963 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 78 | ALA | 0 | 0.037 | 0.024 | 22.262 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 79 | THR | 0 | -0.006 | -0.018 | 24.037 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 80 | ILE | 0 | -0.012 | -0.017 | 26.931 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 81 | ARG | 1 | 0.799 | 0.885 | 21.616 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 82 | VAL | 0 | 0.022 | 0.024 | 26.340 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 83 | ALA | 0 | 0.015 | 0.007 | 29.125 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 84 | GLN | 0 | 0.013 | 0.000 | 26.206 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 85 | ASN | 0 | -0.033 | -0.001 | 26.635 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 86 | ILE | 0 | 0.032 | 0.019 | 29.961 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 87 | VAL | 0 | 0.011 | 0.007 | 32.735 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 88 | HIS | 0 | -0.017 | -0.024 | 29.968 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 89 | LYS | 1 | 0.883 | 0.944 | 33.062 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 90 | LEU | 0 | -0.003 | -0.002 | 35.230 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 91 | LYS | 1 | 0.812 | 0.913 | 32.291 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 92 | GLU | -1 | -0.833 | -0.904 | 34.127 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 93 | ALA | 0 | -0.027 | -0.014 | 37.796 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 94 | TYR | 0 | -0.045 | -0.039 | 40.612 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 95 | LEU | 0 | 0.000 | -0.014 | 37.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 96 | SER | 0 | 0.000 | 0.030 | 41.626 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 97 | LYS | 1 | 0.984 | 0.980 | 43.250 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 98 | THR | 0 | -0.068 | -0.042 | 46.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 99 | ASN | 0 | 0.040 | 0.034 | 45.198 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 100 | ARG | 1 | 0.895 | 0.943 | 47.144 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 101 | ILE | 0 | -0.013 | 0.012 | 44.597 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 102 | LYS | 1 | 0.947 | 0.976 | 48.581 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 103 | GLN | 0 | 0.014 | 0.013 | 47.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 104 | LYS | 1 | 0.948 | 0.982 | 44.996 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 105 | ILE | 0 | 0.032 | 0.011 | 41.154 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 106 | THR | 0 | -0.035 | -0.057 | 39.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 107 | ASN | 0 | 0.026 | -0.006 | 33.375 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 108 | GLU | -1 | -0.786 | -0.873 | 35.839 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 109 | MET | 0 | 0.007 | 0.038 | 37.108 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 110 | PHE | 0 | 0.035 | -0.008 | 36.100 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 111 | ILE | 0 | -0.021 | -0.007 | 32.018 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 112 | GLN | 0 | -0.002 | 0.011 | 34.434 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 113 | MET | 0 | 0.032 | 0.015 | 36.991 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 114 | THR | 0 | -0.045 | -0.043 | 30.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 115 | GLN | 0 | -0.085 | -0.039 | 34.055 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 116 | PRO | 0 | 0.032 | 0.020 | 35.501 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 117 | ILE | 0 | -0.010 | 0.007 | 34.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 118 | TYR | 0 | -0.006 | -0.013 | 30.066 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 119 | ASP | -1 | -0.881 | -0.934 | 34.088 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 120 | SER | 0 | -0.055 | -0.012 | 36.902 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 121 | LEU | 0 | -0.019 | -0.005 | 31.867 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 122 | MET | 0 | -0.006 | -0.014 | 35.770 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 123 | ASN | 0 | -0.049 | -0.028 | 35.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 124 | VAL | 0 | 0.033 | 0.014 | 29.471 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 125 | ASP | -1 | -0.800 | -0.869 | 29.776 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 126 | ARG | 1 | 0.829 | 0.879 | 22.585 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 127 | LEU | 0 | -0.017 | -0.010 | 25.096 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 128 | GLY | 0 | -0.003 | 0.006 | 21.218 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 129 | ILE | 0 | -0.037 | -0.017 | 16.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 130 | TYR | 0 | 0.005 | -0.008 | 9.781 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 131 | ILE | 0 | 0.015 | 0.001 | 10.367 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 132 | ASN | 0 | 0.021 | 0.021 | 5.883 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 133 | PRO | 0 | 0.019 | -0.006 | 5.204 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 134 | ASN | 0 | -0.023 | -0.011 | 2.056 | -3.362 | -4.931 | 9.025 | -3.796 | -3.660 | -0.029 |
102 | A | 135 | ASN | 0 | -0.050 | -0.042 | 3.759 | 0.984 | 1.236 | 0.001 | -0.075 | -0.178 | 0.000 |
103 | A | 136 | GLU | -1 | -0.878 | -0.932 | 7.337 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 137 | GLU | -1 | -0.799 | -0.857 | 9.517 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 138 | VAL | 0 | -0.002 | -0.004 | 11.541 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 139 | PHE | 0 | 0.037 | 0.003 | 10.916 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 140 | ALA | 0 | -0.032 | -0.023 | 15.803 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 141 | LEU | 0 | -0.023 | -0.005 | 19.424 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 142 | VAL | 0 | -0.053 | -0.028 | 21.975 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 143 | ARG | 1 | 0.888 | 0.922 | 25.701 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 144 | ALA | 0 | 0.009 | 0.026 | 29.120 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 145 | ARG | 1 | 0.827 | 0.880 | 32.447 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 146 | GLY | 0 | 0.004 | 0.000 | 35.391 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 147 | PHE | 0 | -0.013 | -0.008 | 36.788 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 148 | ASP | -1 | -0.823 | -0.898 | 39.132 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 149 | LYS | 1 | 0.871 | 0.902 | 42.284 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 150 | ASP | -1 | -0.816 | -0.874 | 44.366 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 151 | ALA | 0 | 0.055 | 0.025 | 42.579 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 152 | LEU | 0 | -0.026 | -0.009 | 39.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 153 | SER | 0 | -0.026 | -0.038 | 42.758 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 154 | GLU | -1 | -0.950 | -0.969 | 46.216 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 155 | GLY | 0 | -0.022 | -0.018 | 42.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 156 | LEU | 0 | -0.007 | -0.017 | 40.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 157 | HIS | 0 | 0.004 | -0.009 | 44.177 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 158 | LYS | 1 | 0.921 | 0.971 | 42.571 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 159 | MET | 0 | -0.060 | -0.009 | 40.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 160 | SER | 0 | -0.088 | -0.037 | 44.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 161 | LEU | 0 | 0.021 | 0.012 | 42.683 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 162 | ASP | -1 | -0.841 | -0.924 | 47.299 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 163 | ASN | 0 | 0.014 | -0.011 | 49.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 164 | GLN | 0 | -0.003 | -0.002 | 50.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 165 | ALA | 0 | 0.039 | 0.010 | 46.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 166 | VAL | 0 | 0.016 | 0.015 | 45.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 167 | SER | 0 | -0.006 | 0.008 | 46.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 168 | ILE | 0 | -0.011 | -0.018 | 45.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 169 | LEU | 0 | -0.007 | -0.007 | 41.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 170 | VAL | 0 | 0.039 | 0.019 | 42.406 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 171 | ALA | 0 | 0.003 | 0.004 | 43.540 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 172 | LYS | 1 | 0.809 | 0.871 | 41.355 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 173 | VAL | 0 | -0.001 | 0.010 | 37.929 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 174 | GLU | -1 | -0.856 | -0.935 | 39.723 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 175 | GLU | -1 | -0.878 | -0.904 | 41.616 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 176 | ILE | 0 | 0.014 | 0.002 | 35.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 177 | PHE | 0 | -0.012 | -0.007 | 35.073 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 178 | LYS | 1 | 0.859 | 0.933 | 38.374 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 179 | ASP | -1 | -0.886 | -0.931 | 38.155 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 180 | SER | 0 | -0.120 | -0.053 | 34.472 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 181 | VAL | 0 | -0.024 | -0.003 | 36.139 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |