![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZV6JN
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 | OptH |
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 | -1248744.908143 |
---|---|
FMO2-HF: Nuclear repulsion | 1193854.216776 |
FMO2-HF: Total energy | -54890.691367 |
FMO2-MP2: Total energy | -55050.299907 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033311/ligand_interaction/ligand_F033311.png)
Ligand Interaction
![ligand interaction](./Kdata/F033311/ligand_interaction/ligand_interaction_F033311.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. |
-5.464 | -2.86 | -0.014 | -1.211 | -1.379 | 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 | -0.917 | -0.952 | 3.814 | -2.340 | -0.383 | -0.021 | -0.991 | -0.945 | 0.004 |
4 | A | 14 | ILE | 0 | -0.025 | -0.005 | 6.008 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 15 | LEU | 0 | 0.026 | 0.015 | 9.463 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 16 | ILE | 0 | -0.003 | -0.014 | 12.801 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 17 | VAL | 0 | -0.037 | -0.032 | 15.478 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 18 | GLU | -1 | -0.876 | -0.964 | 19.173 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 19 | ASP | -1 | -0.886 | -0.936 | 21.301 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 20 | SER | 0 | -0.080 | -0.032 | 24.291 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 21 | PRO | 0 | 0.039 | -0.002 | 22.318 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 22 | THR | 0 | 0.014 | 0.003 | 21.364 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 23 | GLN | 0 | 0.038 | 0.018 | 21.380 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 24 | ALA | 0 | 0.048 | 0.022 | 18.452 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 25 | GLU | -1 | -0.924 | -0.958 | 16.853 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 26 | HIS | 0 | -0.063 | -0.035 | 16.765 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 27 | LEU | 0 | -0.037 | -0.029 | 15.302 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 28 | LYS | 1 | 0.922 | 0.974 | 12.621 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 29 | HIS | 0 | 0.000 | 0.007 | 12.067 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 30 | ILE | 0 | 0.021 | 0.008 | 12.742 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 31 | LEU | 0 | -0.075 | -0.033 | 9.601 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 32 | GLU | -1 | -0.829 | -0.918 | 7.766 | -1.266 | -1.266 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 33 | GLU | -1 | -0.979 | -0.985 | 8.299 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 34 | THR | 0 | -0.144 | -0.081 | 9.213 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 35 | GLY | 0 | -0.041 | -0.016 | 5.345 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 36 | TYR | 0 | -0.074 | -0.026 | 3.557 | -2.614 | -2.155 | 0.008 | -0.209 | -0.259 | -0.001 |
27 | A | 37 | GLN | 0 | 0.001 | 0.005 | 4.382 | 0.793 | 0.981 | -0.001 | -0.011 | -0.175 | 0.000 |
28 | A | 38 | THR | 0 | -0.044 | -0.026 | 5.821 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 39 | GLU | -1 | -0.869 | -0.929 | 9.408 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 40 | HIS | 0 | -0.074 | -0.040 | 12.639 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 41 | VAL | 0 | -0.021 | -0.005 | 16.143 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 42 | ARG | 1 | 0.980 | 0.982 | 19.334 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 43 | ASN | 0 | 0.037 | 0.014 | 22.760 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 44 | GLY | 0 | 0.095 | 0.025 | 22.617 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 45 | ARG | 1 | 0.934 | 0.969 | 23.145 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 46 | GLU | -1 | -0.916 | -0.967 | 22.001 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 47 | ALA | 0 | 0.030 | 0.030 | 19.048 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 48 | VAL | 0 | -0.028 | -0.024 | 19.326 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 49 | ARG | 1 | 0.924 | 0.952 | 21.142 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 50 | PHE | 0 | 0.031 | 0.020 | 12.379 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 51 | LEU | 0 | -0.002 | -0.010 | 15.389 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 52 | SER | 0 | -0.084 | -0.024 | 17.692 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 53 | LEU | 0 | -0.066 | -0.017 | 16.453 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 54 | THR | 0 | 0.017 | 0.005 | 11.608 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 55 | ARG | 1 | 0.875 | 0.936 | 11.724 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 56 | PRO | 0 | 0.016 | 0.027 | 9.275 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 57 | ASP | -1 | -0.871 | -0.943 | 5.488 | -1.207 | -1.207 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 58 | LEU | 0 | -0.068 | -0.045 | 8.876 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 59 | ILE | 0 | 0.013 | 0.015 | 11.381 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 60 | ILE | 0 | -0.021 | -0.007 | 13.180 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 61 | SER | 0 | 0.000 | -0.015 | 16.452 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 62 | ASP | -1 | -0.739 | -0.811 | 19.930 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 63 | VAL | 0 | -0.011 | -0.020 | 22.979 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 64 | LEU | 0 | -0.026 | -0.021 | 26.421 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 65 | MET | 0 | -0.016 | 0.037 | 24.215 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 66 | PRO | 0 | 0.027 | 0.017 | 27.753 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 67 | GLU | -1 | -0.941 | -0.963 | 28.482 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 68 | MET | 0 | -0.124 | -0.064 | 26.040 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 69 | ASP | -1 | -0.801 | -0.926 | 26.632 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 70 | GLY | 0 | 0.089 | 0.023 | 24.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 71 | TYR | 0 | -0.015 | -0.016 | 24.470 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 72 | ALA | 0 | -0.039 | -0.029 | 26.862 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 73 | LEU | 0 | 0.008 | 0.016 | 20.006 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 74 | CYS | 0 | -0.003 | 0.013 | 22.458 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 75 | ARG | 1 | 0.975 | 0.990 | 23.509 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 76 | TRP | 0 | -0.009 | -0.003 | 20.820 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 77 | LEU | 0 | 0.035 | 0.004 | 18.495 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 78 | LYS | 1 | 0.840 | 0.924 | 18.929 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 79 | GLY | 0 | -0.003 | 0.007 | 23.460 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 80 | GLN | 0 | -0.059 | -0.023 | 21.952 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 81 | PRO | 0 | -0.022 | -0.021 | 22.147 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 82 | ASP | -1 | -0.886 | -0.941 | 18.713 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 83 | LEU | 0 | 0.023 | 0.004 | 17.093 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 84 | ARG | 1 | 0.867 | 0.951 | 17.847 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 85 | THR | 0 | -0.041 | -0.033 | 15.479 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 86 | ILE | 0 | -0.004 | 0.020 | 12.545 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 87 | PRO | 0 | -0.022 | -0.003 | 12.378 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 88 | VAL | 0 | 0.012 | 0.000 | 14.793 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 89 | ILE | 0 | -0.028 | -0.023 | 15.034 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 90 | LEU | 0 | -0.043 | -0.021 | 18.464 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 91 | LEU | 0 | 0.000 | -0.008 | 19.151 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 92 | THR | 0 | 0.029 | -0.005 | 22.840 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 93 | ILE | 0 | 0.013 | -0.003 | 26.568 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 94 | LEU | 0 | -0.037 | -0.014 | 29.810 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 95 | SER | 0 | -0.064 | -0.035 | 32.567 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 96 | ASP | -1 | -0.868 | -0.947 | 35.797 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 97 | PRO | 0 | 0.013 | -0.010 | 36.554 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 98 | ARG | 1 | 0.970 | 0.985 | 37.068 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 99 | ASP | -1 | -0.768 | -0.856 | 32.605 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 100 | VAL | 0 | -0.034 | -0.021 | 32.150 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 101 | VAL | 0 | 0.001 | -0.002 | 32.807 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 102 | ARG | 1 | 0.967 | 0.979 | 31.391 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 103 | SER | 0 | -0.023 | -0.016 | 28.551 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 104 | LEU | 0 | -0.024 | -0.014 | 28.444 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 105 | GLU | -1 | -0.948 | -0.963 | 30.239 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 106 | CYS | 0 | -0.187 | -0.065 | 26.225 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 107 | GLY | 0 | 0.030 | 0.010 | 25.626 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 108 | ALA | 0 | 0.015 | -0.002 | 21.658 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 109 | ASP | -1 | -0.838 | -0.907 | 18.236 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 110 | ASP | -1 | -0.824 | -0.876 | 18.761 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 111 | PHE | 0 | 0.016 | 0.015 | 20.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 112 | ILE | 0 | -0.030 | -0.017 | 19.861 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 113 | THR | 0 | -0.006 | -0.004 | 23.221 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 114 | LYS | 1 | 0.831 | 0.871 | 23.966 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 115 | PRO | 0 | -0.026 | -0.020 | 26.110 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 116 | CYS | 0 | -0.020 | 0.027 | 21.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 117 | LYS | 1 | 0.952 | 0.971 | 22.066 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 118 | ASP | -1 | -0.701 | -0.849 | 17.573 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 119 | VAL | 0 | 0.008 | -0.007 | 17.149 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 120 | VAL | 0 | -0.052 | -0.025 | 17.647 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 121 | LEU | 0 | 0.048 | 0.026 | 15.444 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 122 | ALA | 0 | 0.069 | 0.040 | 13.565 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 123 | SER | 0 | -0.052 | -0.034 | 13.237 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 124 | HIS | 1 | 0.774 | 0.847 | 15.081 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 125 | VAL | 0 | 0.105 | 0.071 | 10.085 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 126 | LYS | 1 | 0.998 | 1.014 | 10.136 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 127 | ARG | 1 | 0.792 | 0.878 | 11.111 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 128 | LEU | 0 | 0.021 | 0.007 | 13.404 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 129 | LEU | 0 | 0.082 | 0.047 | 7.054 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 130 | SER | 0 | -0.127 | -0.056 | 8.846 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 131 | GLY | 0 | -0.025 | -0.020 | 10.733 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 132 | VAL | 0 | 0.006 | 0.012 | 9.497 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 133 | LYS | 1 | 0.858 | 0.932 | 5.282 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 134 | ARG | 1 | 0.925 | 0.955 | 10.016 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 135 | THR | 0 | 0.007 | -0.007 | 11.985 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 136 | GLU | -1 | -0.756 | -0.853 | 11.229 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 137 | GLU | -1 | -0.800 | -0.884 | 6.343 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 138 | ARG | 1 | 0.764 | 0.854 | 10.124 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 139 | TYR | 0 | -0.048 | -0.028 | 13.440 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 140 | SER | 0 | -0.043 | -0.018 | 11.063 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 141 | ARG | 1 | 0.863 | 0.937 | 12.121 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 142 | GLU | -1 | -0.859 | -0.935 | 13.012 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 143 | SER | 0 | -0.005 | 0.002 | 15.186 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 144 | ILE | 0 | -0.004 | 0.006 | 16.693 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 145 | THR | 0 | -0.010 | -0.005 | 17.287 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 146 | LEU | 0 | -0.005 | 0.003 | 20.426 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 147 | ALA | 0 | 0.026 | 0.019 | 23.252 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 148 | PHE | 0 | -0.022 | -0.010 | 24.831 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |