![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 899LY
Calculation Name: 2IG8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IG8
Chain ID: A
UniProt ID: Q9HYB0
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 | 142 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1171704.931186 |
---|---|
FMO2-HF: Nuclear repulsion | 1119039.653092 |
FMO2-HF: Total energy | -52665.278094 |
FMO2-MP2: Total energy | -52819.452089 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033721/ligand_interaction/ligand_F033721.png)
Ligand Interaction
![ligand interaction](./Kdata/F033721/ligand_interaction/ligand_interaction_F033721.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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-0.563 | 2.034 | 0.307 | -1.082 | -1.82 | 0.002 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ALA | 0 | 0.006 | 0.010 | 3.796 | 0.130 | 2.674 | 0.308 | -1.079 | -1.772 | 0.002 |
4 | A | 4 | VAL | 0 | 0.031 | 0.007 | 5.637 | -0.288 | -0.235 | -0.001 | -0.003 | -0.048 | 0.000 |
5 | A | 5 | ARG | 1 | 0.924 | 0.971 | 7.866 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ARG | 1 | 0.855 | 0.926 | 10.665 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ILE | 0 | -0.026 | -0.012 | 13.645 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ARG | 1 | 0.889 | 0.931 | 16.744 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | 0.083 | 0.047 | 19.968 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ALA | 0 | -0.005 | -0.012 | 23.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ALA | 0 | -0.014 | -0.010 | 26.060 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LEU | 0 | -0.069 | -0.023 | 25.281 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.024 | 0.022 | 24.675 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASP | -1 | -0.778 | -0.876 | 20.289 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | -0.002 | -0.003 | 23.197 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PRO | 0 | -0.035 | -0.032 | 22.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASP | -1 | -0.913 | -0.954 | 23.056 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ALA | 0 | -0.011 | 0.021 | 22.765 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | SER | 0 | -0.030 | -0.021 | 20.988 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | TRP | 0 | -0.008 | -0.010 | 19.325 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | SER | 0 | -0.023 | -0.014 | 16.282 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASN | 0 | 0.014 | 0.009 | 18.373 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ALA | 0 | 0.066 | 0.031 | 17.891 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.044 | -0.019 | 12.423 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | 0.017 | 0.021 | 12.254 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | VAL | 0 | -0.004 | -0.016 | 8.776 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | 0.002 | -0.004 | 8.739 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.864 | -0.938 | 9.273 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.863 | -0.898 | 11.961 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.038 | -0.016 | 13.917 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | VAL | 0 | 0.019 | 0.005 | 13.937 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | MET | 0 | -0.046 | -0.027 | 16.907 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | SER | 0 | 0.010 | 0.004 | 20.109 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLY | 0 | 0.006 | 0.008 | 22.085 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | MET | 0 | -0.045 | -0.011 | 23.731 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | THR | 0 | 0.075 | 0.018 | 27.815 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | 0.024 | 0.008 | 31.401 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | HIS | 0 | 0.040 | 0.058 | 32.219 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.000 | -0.022 | 32.298 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.015 | -0.007 | 35.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | 0.031 | 0.001 | 37.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ARG | 1 | 0.833 | 0.912 | 37.038 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLN | 0 | 0.043 | 0.029 | 39.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ALA | 0 | -0.010 | -0.006 | 41.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ALA | 0 | -0.008 | -0.011 | 43.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.929 | -0.966 | 42.868 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ARG | 1 | 0.836 | 0.914 | 44.429 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | -0.013 | 0.008 | 47.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ALA | 0 | -0.046 | -0.030 | 47.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | 0.004 | 0.005 | 44.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | -0.002 | -0.001 | 39.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASP | -1 | -0.767 | -0.886 | 42.495 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | 0.024 | 0.007 | 40.229 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | HIS | 0 | -0.102 | -0.059 | 39.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | 0.041 | 0.018 | 39.443 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLN | 0 | -0.041 | -0.039 | 36.915 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | 0.026 | 0.012 | 35.216 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.028 | 0.022 | 34.375 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | -0.061 | -0.022 | 33.508 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | VAL | 0 | -0.041 | -0.010 | 30.055 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LEU | 0 | 0.018 | 0.005 | 29.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLY | 0 | 0.033 | 0.021 | 29.838 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.796 | 0.896 | 27.547 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | 0.022 | 0.010 | 24.923 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LYS | 1 | 0.855 | 0.902 | 24.995 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ALA | 0 | -0.012 | -0.002 | 25.987 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.030 | -0.027 | 21.139 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | 0.026 | 0.003 | 21.171 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.827 | -0.879 | 21.785 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.071 | -0.017 | 21.134 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | -0.079 | -0.045 | 17.570 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLY | 0 | -0.047 | -0.017 | 18.479 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLY | 0 | 0.007 | 0.007 | 21.140 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | HIS | 0 | -0.027 | -0.025 | 22.183 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.021 | 0.003 | 24.288 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.066 | 0.037 | 25.881 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ASN | 0 | -0.007 | 0.005 | 20.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.035 | -0.011 | 21.195 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | TYR | 0 | -0.043 | -0.053 | 17.300 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.909 | 0.960 | 22.588 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | -0.016 | 0.001 | 24.480 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASN | 0 | -0.001 | 0.001 | 26.070 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | -0.029 | -0.018 | 27.965 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | TYR | 0 | 0.045 | 0.020 | 26.600 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | VAL | 0 | 0.022 | 0.002 | 33.084 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | THR | 0 | 0.028 | 0.019 | 36.763 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ARG | 1 | 0.864 | 0.921 | 39.505 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ILE | 0 | 0.038 | 0.007 | 39.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | -0.047 | -0.030 | 41.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ASP | -1 | -0.809 | -0.895 | 40.826 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LYS | 1 | 0.852 | 0.908 | 39.118 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.834 | -0.911 | 39.513 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | -0.043 | -0.014 | 41.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | 0.051 | 0.020 | 35.165 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLY | 0 | -0.034 | -0.017 | 37.144 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ARG | 1 | 0.960 | 0.979 | 38.329 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ALA | 0 | 0.061 | 0.039 | 37.189 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ARG | 1 | 0.914 | 0.954 | 32.169 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | GLN | 0 | -0.021 | -0.016 | 35.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLU | -1 | -0.847 | -0.911 | 37.647 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | PHE | 0 | -0.033 | -0.019 | 29.392 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | PHE | 0 | -0.051 | -0.039 | 28.469 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ALA | 0 | 0.033 | 0.015 | 33.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | -0.046 | -0.020 | 33.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLN | 0 | -0.001 | -0.009 | 28.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | -0.023 | 0.012 | 32.494 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | THR | 0 | 0.001 | 0.000 | 28.997 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PHE | 0 | -0.016 | -0.003 | 30.206 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.012 | 0.008 | 26.069 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.004 | 0.015 | 25.876 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | SER | 0 | -0.062 | -0.057 | 27.780 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | -0.019 | 0.001 | 29.237 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.010 | 0.007 | 30.770 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | -0.002 | -0.001 | 32.513 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.849 | -0.913 | 35.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | VAL | 0 | -0.020 | -0.008 | 33.119 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | SER | 0 | 0.019 | -0.005 | 36.529 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLY | 0 | -0.023 | -0.021 | 36.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LEU | 0 | -0.020 | 0.005 | 32.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | VAL | 0 | 0.019 | 0.003 | 30.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PHE | 0 | -0.002 | -0.010 | 32.002 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.029 | 0.014 | 36.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLU | -1 | -0.789 | -0.869 | 39.279 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | -0.064 | -0.019 | 33.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.034 | -0.024 | 37.791 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | -0.041 | -0.030 | 33.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLU | -1 | -0.907 | -0.952 | 28.422 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ILE | 0 | -0.051 | -0.033 | 27.692 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ASP | -1 | -0.834 | -0.905 | 23.031 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ALA | 0 | -0.010 | -0.006 | 24.147 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | TRP | 0 | -0.040 | -0.022 | 17.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ALA | 0 | 0.037 | -0.002 | 19.257 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ARG | 1 | 0.804 | 0.881 | 14.049 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.006 | -0.015 | 15.949 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ASP | -1 | -0.813 | -0.867 | 14.897 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.040 | -0.002 | 17.242 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ASP | -1 | -0.770 | -0.905 | 20.305 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | LEU | 0 | -0.036 | -0.017 | 23.966 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | ALA | 0 | -0.053 | -0.033 | 26.367 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASN | 0 | -0.127 | -0.065 | 26.053 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | CYS | 0 | -0.045 | -0.008 | 27.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASP | -1 | -0.963 | -0.966 | 26.641 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |