![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QVYRY
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 | 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 | 138 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1256919.300478 |
---|---|
FMO2-HF: Nuclear repulsion | 1202027.430794 |
FMO2-HF: Total energy | -54891.869685 |
FMO2-MP2: Total energy | -55051.639824 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033309/ligand_interaction/ligand_F033309.png)
Ligand Interaction
![ligand interaction](./Kdata/F033309/ligand_interaction/ligand_interaction_F033309.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. |
-4.472 | -2.053 | -0.016 | -1.071 | -1.332 | 0.002 |
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 | -0.894 | -0.948 | 3.866 | -2.205 | -0.429 | -0.016 | -0.919 | -0.842 | 0.003 |
4 | A | 14 | ILE | 0 | -0.032 | -0.026 | 6.102 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 15 | LEU | 0 | 0.049 | 0.026 | 9.446 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 16 | ILE | 0 | -0.010 | -0.007 | 12.862 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 17 | VAL | 0 | -0.020 | -0.016 | 15.213 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 18 | GLU | -1 | -0.807 | -0.916 | 18.881 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 19 | ASP | -1 | -0.797 | -0.860 | 21.269 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 20 | SER | 0 | -0.019 | -0.008 | 24.228 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 21 | PRO | 0 | 0.044 | 0.007 | 22.029 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 22 | THR | 0 | 0.026 | 0.010 | 21.179 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 23 | GLN | 0 | 0.009 | 0.005 | 21.464 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 24 | ALA | 0 | 0.031 | 0.010 | 18.209 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 25 | GLU | -1 | -0.836 | -0.904 | 16.706 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 26 | HIS | 0 | -0.062 | -0.032 | 16.793 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 27 | LEU | 0 | -0.045 | -0.037 | 15.448 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 28 | LYS | 1 | 0.870 | 0.924 | 11.209 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 29 | HIS | 0 | -0.028 | -0.019 | 11.987 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 30 | ILE | 0 | -0.001 | 0.004 | 12.740 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 31 | LEU | 0 | -0.071 | -0.019 | 9.468 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 32 | GLU | -1 | -0.756 | -0.842 | 7.975 | -1.366 | -1.366 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 33 | GLU | -1 | -0.958 | -0.982 | 8.895 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 34 | THR | 0 | -0.143 | -0.094 | 9.458 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 35 | GLY | 0 | -0.029 | -0.006 | 5.697 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 36 | TYR | 0 | -0.056 | -0.028 | 3.805 | -1.771 | -1.423 | 0.002 | -0.132 | -0.218 | -0.001 |
27 | A | 37 | GLN | 0 | -0.066 | -0.032 | 4.499 | 0.736 | 0.942 | -0.001 | -0.012 | -0.192 | 0.000 |
28 | A | 38 | THR | 0 | -0.064 | -0.059 | 5.796 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 39 | GLU | -1 | -0.842 | -0.907 | 9.336 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 40 | HIS | 0 | -0.089 | -0.059 | 12.271 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 41 | VAL | 0 | -0.040 | -0.012 | 15.833 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 42 | ARG | 1 | 0.851 | 0.898 | 19.089 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 43 | ASN | 0 | 0.011 | -0.023 | 22.497 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 44 | GLY | 0 | 0.085 | 0.031 | 22.332 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 45 | ARG | 1 | 0.898 | 0.951 | 23.069 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 46 | GLU | -1 | -0.784 | -0.889 | 21.995 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 47 | ALA | 0 | 0.014 | 0.015 | 18.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 48 | VAL | 0 | -0.023 | -0.010 | 19.199 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 49 | ARG | 1 | 0.821 | 0.900 | 21.200 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 50 | PHE | 0 | 0.029 | 0.016 | 12.205 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 51 | LEU | 0 | 0.017 | -0.005 | 14.772 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 52 | SER | 0 | -0.094 | -0.042 | 17.352 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 53 | LEU | 0 | -0.085 | -0.033 | 16.666 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 54 | THR | 0 | 0.005 | 0.008 | 11.574 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 55 | ARG | 1 | 0.816 | 0.884 | 11.184 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 56 | PRO | 0 | 0.013 | 0.033 | 8.729 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 57 | ASP | -1 | -0.879 | -0.938 | 4.654 | -1.766 | -1.677 | -0.001 | -0.008 | -0.080 | 0.000 |
48 | A | 58 | LEU | 0 | -0.092 | -0.056 | 8.132 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 59 | ILE | 0 | 0.017 | 0.015 | 10.903 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 60 | ILE | 0 | -0.027 | -0.010 | 13.030 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 61 | SER | 0 | 0.008 | -0.009 | 16.247 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 62 | ASP | -1 | -0.792 | -0.875 | 19.803 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 63 | VAL | 0 | 0.003 | 0.002 | 22.880 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 64 | LEU | 0 | -0.042 | -0.029 | 26.364 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 65 | MET | 0 | -0.009 | 0.019 | 22.895 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 66 | PRO | 0 | 0.018 | 0.012 | 27.485 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 67 | GLU | -1 | -0.874 | -0.921 | 28.176 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 68 | MET | 0 | -0.130 | -0.077 | 25.617 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 69 | ASP | -1 | -0.779 | -0.876 | 26.324 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 70 | GLY | 0 | 0.068 | 0.030 | 23.941 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 71 | TYR | 0 | -0.001 | -0.014 | 24.322 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 72 | ALA | 0 | -0.042 | -0.034 | 26.673 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 73 | LEU | 0 | -0.005 | 0.009 | 19.761 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 74 | CYS | 0 | -0.020 | -0.006 | 21.907 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 75 | ARG | 1 | 0.968 | 0.995 | 22.963 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 76 | TRP | 0 | 0.005 | 0.002 | 20.229 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 77 | LEU | 0 | 0.014 | 0.006 | 17.970 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 78 | LYS | 1 | 0.834 | 0.906 | 18.012 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 79 | GLY | 0 | 0.020 | 0.021 | 22.814 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 80 | GLN | 0 | -0.070 | -0.037 | 21.441 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 81 | PRO | 0 | -0.042 | -0.032 | 22.394 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 82 | ASP | -1 | -0.777 | -0.869 | 18.336 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 83 | LEU | 0 | 0.012 | 0.006 | 16.735 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 84 | ARG | 1 | 0.863 | 0.947 | 17.454 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 85 | THR | 0 | -0.080 | -0.055 | 15.185 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 86 | ILE | 0 | 0.012 | 0.023 | 12.279 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 87 | PRO | 0 | -0.029 | -0.004 | 11.851 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 88 | VAL | 0 | 0.003 | -0.020 | 14.346 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 89 | ILE | 0 | -0.034 | -0.016 | 14.628 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 90 | LEU | 0 | -0.018 | -0.011 | 17.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 91 | LEU | 0 | -0.017 | -0.014 | 18.810 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 92 | THR | 0 | 0.029 | -0.004 | 22.374 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 93 | ILE | 0 | 0.011 | 0.002 | 26.163 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 94 | LEU | 0 | -0.042 | -0.026 | 29.590 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 95 | SER | 0 | -0.051 | -0.028 | 32.440 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 96 | ASP | -1 | -0.782 | -0.874 | 35.665 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 97 | PRO | 0 | 0.035 | -0.003 | 36.267 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 98 | ARG | 1 | 0.895 | 0.926 | 36.618 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 99 | ASP | -1 | -0.784 | -0.845 | 32.250 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 100 | VAL | 0 | -0.002 | 0.016 | 31.653 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 101 | VAL | 0 | -0.008 | 0.002 | 32.247 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 102 | ARG | 1 | 0.910 | 0.933 | 30.992 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 103 | SER | 0 | -0.009 | -0.028 | 28.115 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 104 | LEU | 0 | -0.021 | -0.005 | 27.985 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 105 | GLU | -1 | -0.936 | -0.972 | 29.474 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 106 | CYS | 0 | -0.175 | -0.058 | 25.659 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 107 | GLY | 0 | 0.027 | 0.010 | 25.098 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 108 | ALA | 0 | 0.018 | -0.009 | 21.240 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 109 | ASP | -1 | -0.812 | -0.881 | 17.741 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 110 | ASP | -1 | -0.792 | -0.870 | 18.245 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 111 | PHE | 0 | 0.041 | 0.024 | 20.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 112 | ILE | 0 | -0.049 | -0.026 | 19.485 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 113 | THR | 0 | 0.004 | 0.010 | 22.767 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 114 | LYS | 1 | 0.816 | 0.901 | 22.892 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 115 | PRO | 0 | -0.010 | -0.019 | 26.058 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 116 | CYS | 0 | 0.017 | 0.017 | 21.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 117 | LYS | 1 | 0.863 | 0.919 | 22.272 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 118 | ASP | -1 | -0.734 | -0.858 | 17.915 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 119 | VAL | 0 | 0.054 | 0.022 | 16.987 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 120 | VAL | 0 | -0.028 | 0.001 | 17.466 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 121 | LEU | 0 | 0.047 | 0.031 | 15.348 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 122 | ALA | 0 | 0.079 | 0.043 | 13.131 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 123 | SER | 0 | -0.047 | -0.045 | 12.940 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 124 | HIS | 1 | 0.784 | 0.864 | 14.688 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 125 | VAL | 0 | 0.084 | 0.048 | 9.905 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 126 | LYS | 1 | 0.942 | 0.980 | 9.800 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 127 | ARG | 1 | 0.771 | 0.879 | 10.829 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 128 | LEU | 0 | 0.018 | 0.015 | 12.670 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 129 | LEU | 0 | 0.070 | 0.043 | 6.536 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 130 | SER | 0 | -0.072 | -0.050 | 8.569 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 131 | GLY | 0 | -0.010 | 0.005 | 10.150 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 132 | VAL | 0 | 0.077 | 0.032 | 8.623 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 133 | LYS | 1 | 0.824 | 0.914 | 5.032 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 134 | ARG | 1 | 0.831 | 0.891 | 9.510 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 135 | THR | 0 | 0.007 | 0.005 | 11.653 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 136 | GLU | -1 | -0.745 | -0.846 | 11.100 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 137 | GLU | -1 | -0.768 | -0.864 | 6.160 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 138 | ARG | 1 | 0.735 | 0.842 | 10.236 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 139 | TYR | 0 | -0.058 | -0.033 | 13.518 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 140 | SER | 0 | -0.044 | -0.025 | 10.946 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 141 | ARG | 1 | 0.853 | 0.938 | 11.964 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 142 | GLU | -1 | -0.809 | -0.903 | 13.201 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 143 | SER | 0 | -0.021 | -0.008 | 14.596 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 144 | ILE | 0 | -0.027 | -0.012 | 16.316 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 145 | THR | 0 | -0.007 | -0.006 | 17.910 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 146 | LEU | 0 | 0.011 | 0.013 | 20.549 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 147 | ALA | 0 | 0.007 | 0.011 | 23.632 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 148 | PHE | 0 | -0.021 | -0.013 | 24.519 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |