![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R89Z8
Calculation Name: 3GT7-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3GT7
Chain ID: A
UniProt ID: Q2LQE8
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 138 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1251430.065827 |
---|---|
FMO2-HF: Nuclear repulsion | 1196538.549313 |
FMO2-HF: Total energy | -54891.516514 |
FMO2-MP2: Total energy | -55051.213263 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033310/ligand_interaction/ligand_F033310.png)
Ligand Interaction
![ligand interaction](./Kdata/F033310/ligand_interaction/ligand_interaction_F033310.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:11:ALA)
Summations of interaction energy for
fragment #1(A:11: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. |
-5.06 | -2.548 | -0.014 | -1.163 | -1.334 | 0.003 |
Interaction energy analysis for fragmet #1(A:11: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 | A | 13 | GLU | -1 | -0.924 | -0.957 | 3.814 | -2.307 | -0.405 | -0.021 | -0.961 | -0.920 | 0.004 |
4 | A | 14 | ILE | 0 | -0.017 | -0.005 | 6.035 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 15 | LEU | 0 | 0.039 | 0.021 | 9.492 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 16 | ILE | 0 | -0.009 | -0.014 | 12.798 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 17 | VAL | 0 | -0.022 | -0.026 | 15.493 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 18 | GLU | -1 | -0.863 | -0.954 | 19.191 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 19 | ASP | -1 | -0.766 | -0.858 | 21.317 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 20 | SER | 0 | -0.059 | -0.027 | 24.292 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 21 | PRO | 0 | 0.050 | 0.003 | 22.316 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 22 | THR | 0 | 0.017 | 0.007 | 21.380 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 23 | GLN | 0 | 0.008 | 0.003 | 21.406 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 24 | ALA | 0 | 0.039 | 0.015 | 18.479 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 25 | GLU | -1 | -0.851 | -0.915 | 16.875 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 26 | HIS | 0 | -0.067 | -0.035 | 16.791 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 27 | LEU | 0 | -0.035 | -0.027 | 15.374 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 28 | LYS | 1 | 0.869 | 0.923 | 11.542 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 29 | HIS | 0 | -0.043 | -0.029 | 12.095 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 30 | ILE | 0 | 0.010 | 0.004 | 12.779 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 31 | LEU | 0 | -0.073 | -0.030 | 9.682 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 32 | GLU | -1 | -0.775 | -0.850 | 7.798 | -1.298 | -1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 33 | GLU | -1 | -0.971 | -0.974 | 8.336 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 34 | THR | 0 | -0.140 | -0.082 | 9.173 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 35 | GLY | 0 | -0.035 | -0.013 | 5.308 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 36 | TYR | 0 | -0.062 | -0.026 | 3.605 | -2.416 | -1.999 | 0.008 | -0.192 | -0.233 | -0.001 |
27 | A | 37 | GLN | 0 | -0.049 | -0.023 | 4.556 | 0.905 | 1.098 | -0.001 | -0.010 | -0.181 | 0.000 |
28 | A | 38 | THR | 0 | -0.063 | -0.058 | 5.821 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 39 | GLU | -1 | -0.840 | -0.912 | 9.413 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 40 | HIS | 0 | -0.087 | -0.050 | 12.632 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 41 | VAL | 0 | -0.028 | -0.011 | 16.142 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 42 | ARG | 1 | 0.859 | 0.916 | 19.332 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 43 | ASN | 0 | -0.011 | -0.034 | 22.762 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 44 | GLY | 0 | 0.086 | 0.029 | 22.644 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 45 | ARG | 1 | 0.944 | 0.972 | 23.172 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 46 | GLU | -1 | -0.816 | -0.902 | 22.129 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 47 | ALA | 0 | 0.028 | 0.026 | 19.062 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 48 | VAL | 0 | -0.026 | -0.020 | 19.350 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 49 | ARG | 1 | 0.841 | 0.901 | 21.164 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 50 | PHE | 0 | 0.029 | 0.016 | 12.285 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 51 | LEU | 0 | -0.004 | -0.010 | 15.310 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 52 | SER | 0 | -0.103 | -0.037 | 17.712 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 53 | LEU | 0 | -0.062 | -0.016 | 16.555 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 54 | THR | 0 | 0.019 | 0.009 | 11.796 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 55 | ARG | 1 | 0.799 | 0.888 | 11.609 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 56 | PRO | 0 | 0.027 | 0.034 | 9.297 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 57 | ASP | -1 | -0.888 | -0.951 | 5.308 | -1.438 | -1.438 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 58 | LEU | 0 | -0.080 | -0.052 | 8.899 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 59 | ILE | 0 | 0.016 | 0.018 | 11.408 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 60 | ILE | 0 | -0.014 | -0.002 | 13.339 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 61 | SER | 0 | 0.009 | -0.004 | 16.482 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 62 | ASP | -1 | -0.772 | -0.857 | 19.959 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 63 | VAL | 0 | -0.010 | -0.009 | 23.004 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 64 | LEU | 0 | -0.030 | -0.017 | 26.450 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 65 | MET | 0 | 0.000 | 0.019 | 23.353 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 66 | PRO | 0 | 0.003 | 0.010 | 27.868 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 67 | GLU | -1 | -0.902 | -0.931 | 28.564 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 68 | MET | 0 | -0.110 | -0.063 | 26.158 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 69 | ASP | -1 | -0.767 | -0.881 | 26.660 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 70 | GLY | 0 | 0.077 | 0.017 | 24.082 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 71 | TYR | 0 | -0.015 | -0.018 | 24.499 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 72 | ALA | 0 | -0.038 | -0.033 | 26.889 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 73 | LEU | 0 | -0.010 | 0.010 | 20.089 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 74 | CYS | 0 | -0.015 | 0.002 | 22.485 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 75 | ARG | 1 | 0.970 | 0.994 | 23.535 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 76 | TRP | 0 | 0.002 | 0.000 | 20.705 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 77 | LEU | 0 | 0.039 | 0.016 | 18.584 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 78 | LYS | 1 | 0.837 | 0.917 | 18.766 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 79 | GLY | 0 | -0.005 | 0.009 | 23.556 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 80 | GLN | 0 | -0.065 | -0.029 | 21.878 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 81 | PRO | 0 | -0.022 | -0.023 | 22.253 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 82 | ASP | -1 | -0.834 | -0.911 | 18.960 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 83 | LEU | 0 | 0.023 | 0.014 | 17.070 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 84 | ARG | 1 | 0.865 | 0.938 | 17.950 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 85 | THR | 0 | -0.048 | -0.034 | 15.652 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 86 | ILE | 0 | 0.011 | 0.025 | 12.603 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 87 | PRO | 0 | -0.030 | -0.007 | 12.471 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 88 | VAL | 0 | 0.004 | -0.014 | 14.839 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 89 | ILE | 0 | -0.035 | -0.022 | 14.889 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 90 | LEU | 0 | -0.029 | -0.016 | 18.464 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 91 | LEU | 0 | -0.019 | -0.009 | 19.081 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 92 | THR | 0 | 0.028 | -0.009 | 22.876 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 93 | ILE | 0 | 0.021 | 0.006 | 26.595 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 94 | LEU | 0 | -0.043 | -0.022 | 29.848 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 95 | SER | 0 | -0.052 | -0.023 | 32.567 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 96 | ASP | -1 | -0.796 | -0.885 | 35.837 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 97 | PRO | 0 | 0.038 | -0.001 | 36.554 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 98 | ARG | 1 | 0.917 | 0.934 | 37.068 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 99 | ASP | -1 | -0.790 | -0.861 | 32.586 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 100 | VAL | 0 | -0.014 | 0.004 | 32.150 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 101 | VAL | 0 | 0.002 | 0.000 | 32.807 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 102 | ARG | 1 | 0.902 | 0.941 | 31.361 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 103 | SER | 0 | -0.029 | -0.038 | 28.482 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 104 | LEU | 0 | -0.018 | -0.006 | 28.507 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 105 | GLU | -1 | -0.937 | -0.957 | 30.304 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 106 | CYS | 0 | -0.194 | -0.080 | 26.433 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 107 | GLY | 0 | 0.032 | 0.012 | 25.700 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 108 | ALA | 0 | 0.014 | 0.002 | 21.742 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 109 | ASP | -1 | -0.815 | -0.880 | 18.277 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 110 | ASP | -1 | -0.817 | -0.875 | 18.831 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 111 | PHE | 0 | 0.021 | 0.020 | 20.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 112 | ILE | 0 | -0.025 | -0.010 | 19.884 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 113 | THR | 0 | -0.002 | -0.003 | 23.221 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 114 | LYS | 1 | 0.862 | 0.898 | 23.855 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 115 | PRO | 0 | -0.031 | -0.022 | 26.154 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 116 | CYS | 0 | -0.002 | 0.024 | 21.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 117 | LYS | 1 | 0.947 | 0.969 | 22.053 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 118 | ASP | -1 | -0.739 | -0.867 | 17.731 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 119 | VAL | 0 | 0.018 | 0.003 | 17.102 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 120 | VAL | 0 | -0.041 | -0.016 | 17.608 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 121 | LEU | 0 | 0.052 | 0.026 | 15.598 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 122 | ALA | 0 | 0.064 | 0.039 | 13.528 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 123 | SER | 0 | -0.047 | -0.037 | 13.198 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 124 | HIS | 1 | 0.774 | 0.851 | 15.058 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 125 | VAL | 0 | 0.099 | 0.068 | 10.091 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 126 | LYS | 1 | 0.983 | 1.010 | 10.122 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 127 | ARG | 1 | 0.804 | 0.880 | 11.116 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 128 | LEU | 0 | 0.000 | -0.004 | 13.354 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 129 | LEU | 0 | 0.080 | 0.050 | 7.075 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 130 | SER | 0 | -0.081 | -0.042 | 8.864 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 131 | GLY | 0 | -0.032 | -0.020 | 10.726 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 132 | VAL | 0 | 0.022 | 0.016 | 9.377 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 133 | LYS | 1 | 0.834 | 0.910 | 5.255 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 134 | ARG | 1 | 0.892 | 0.937 | 10.039 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 135 | THR | 0 | 0.006 | -0.004 | 12.033 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 136 | GLU | -1 | -0.738 | -0.847 | 11.286 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 137 | GLU | -1 | -0.779 | -0.860 | 6.316 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 138 | ARG | 1 | 0.752 | 0.849 | 10.235 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 139 | TYR | 0 | -0.059 | -0.032 | 13.541 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 140 | SER | 0 | -0.046 | -0.025 | 11.057 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 141 | ARG | 1 | 0.862 | 0.938 | 12.088 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 142 | GLU | -1 | -0.828 | -0.923 | 13.116 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 143 | SER | 0 | -0.016 | 0.005 | 15.287 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 144 | ILE | 0 | -0.019 | -0.004 | 16.785 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 145 | THR | 0 | 0.021 | 0.005 | 17.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 146 | LEU | 0 | -0.022 | 0.001 | 20.533 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 147 | ALA | 0 | 0.009 | 0.008 | 23.361 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 148 | PHE | 0 | -0.015 | -0.007 | 24.944 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |