FMODB ID: K3Y53
Calculation Name: 2D27-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2D27
Chain ID: A
UniProt ID: P31742
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 148 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1311649.718225 |
---|---|
FMO2-HF: Nuclear repulsion | 1252966.011316 |
FMO2-HF: Total energy | -58683.70691 |
FMO2-MP2: Total energy | -58854.68941 |
3D Structure
Ligand structure
Ligand Interaction
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. |
-5.391 | -1.213 | 1.339 | -2.474 | -3.043 | -0.017 |
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 | GLN | 0 | 0.004 | -0.003 | 2.481 | -6.065 | -2.047 | 1.340 | -2.455 | -2.903 | -0.017 |
4 | A | 4 | ARG | 1 | 0.884 | 0.927 | 4.597 | 1.787 | 1.947 | -0.001 | -0.019 | -0.140 | 0.000 |
5 | A | 5 | SER | 0 | 0.108 | 0.053 | 8.351 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ALA | 0 | 0.007 | -0.014 | 11.147 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLU | -1 | -0.902 | -0.947 | 13.159 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | THR | 0 | 0.027 | -0.002 | 11.976 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ARG | 1 | 0.911 | 0.951 | 8.981 | 1.137 | 1.137 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ILE | 0 | -0.001 | 0.016 | 13.573 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | VAL | 0 | 0.024 | 0.011 | 16.837 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.828 | -0.903 | 13.630 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ALA | 0 | 0.003 | 0.015 | 16.350 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | -0.024 | -0.022 | 17.925 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | -0.001 | 0.000 | 18.299 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.859 | -0.902 | 16.262 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ARG | 1 | 0.801 | 0.886 | 16.969 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ARG | 1 | 0.921 | 0.964 | 23.586 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.865 | 0.923 | 24.643 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | -0.023 | 0.003 | 22.056 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LYS | 1 | 0.865 | 0.922 | 24.843 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.840 | -0.925 | 21.900 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | THR | 0 | 0.016 | -0.007 | 24.088 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -0.828 | -0.912 | 25.825 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | 0.015 | 0.008 | 19.867 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | -0.001 | 0.009 | 23.753 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ARG | 1 | 0.912 | 0.958 | 25.452 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ALA | 0 | -0.011 | -0.008 | 24.581 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ARG | 1 | 1.007 | 1.002 | 17.823 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLN | 0 | -0.013 | 0.009 | 24.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | -0.024 | -0.024 | 27.815 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLN | 0 | -0.042 | -0.026 | 21.965 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | 0.021 | 0.039 | 26.031 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLU | -1 | -0.860 | -0.930 | 27.237 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | SER | 0 | -0.088 | -0.047 | 28.195 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | GLY | 0 | 0.068 | 0.043 | 29.799 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | MET | 0 | -0.070 | -0.037 | 27.687 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLY | 0 | 0.060 | 0.040 | 24.862 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LEU | 0 | -0.011 | -0.017 | 22.648 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | 0.084 | 0.033 | 25.667 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | 0.036 | 0.031 | 27.898 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | -0.036 | -0.017 | 29.023 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LEU | 0 | -0.009 | -0.015 | 28.135 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLY | 0 | 0.037 | 0.030 | 31.602 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ARG | 1 | 0.860 | 0.916 | 31.661 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LEU | 0 | -0.086 | -0.048 | 32.725 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLY | 0 | 0.004 | 0.017 | 36.342 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | -0.091 | -0.048 | 33.316 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | VAL | 0 | -0.004 | -0.001 | 31.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | SER | 0 | -0.025 | -0.031 | 34.733 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLU | -1 | -0.769 | -0.892 | 35.283 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ARG | 1 | 0.839 | 0.894 | 35.360 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.826 | -0.888 | 34.099 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | HIS | 0 | -0.020 | 0.009 | 28.549 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | 0.005 | 0.009 | 30.715 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLU | -1 | -0.790 | -0.892 | 31.659 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | THR | 0 | 0.003 | 0.000 | 27.508 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | CYS | 0 | -0.078 | -0.035 | 26.934 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ALA | 0 | -0.026 | -0.017 | 26.930 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLU | -1 | -0.928 | -0.961 | 28.106 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | VAL | 0 | -0.091 | -0.047 | 22.743 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.038 | -0.025 | 21.690 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLY | 0 | -0.010 | 0.018 | 24.337 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | -0.097 | -0.046 | 25.933 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | PRO | 0 | -0.023 | -0.005 | 28.838 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | 0.017 | -0.001 | 32.457 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | VAL | 0 | -0.063 | -0.021 | 34.790 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ASP | -1 | -0.752 | -0.841 | 37.622 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | 0.076 | 0.017 | 40.896 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ARG | 1 | 0.731 | 0.826 | 42.734 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLN | 0 | -0.072 | -0.025 | 40.016 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | 0.002 | 0.012 | 39.887 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLY | 0 | 0.020 | 0.014 | 44.281 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASP | -1 | -0.835 | -0.911 | 46.272 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | THR | 0 | -0.029 | -0.016 | 47.996 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | PRO | 0 | -0.001 | 0.016 | 43.681 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | PRO | 0 | -0.037 | -0.025 | 42.485 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLU | -1 | -0.950 | -0.969 | 44.274 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | MET | 0 | -0.061 | -0.028 | 39.654 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LEU | 0 | -0.016 | -0.016 | 37.285 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | PRO | 0 | -0.021 | -0.010 | 39.705 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.954 | -0.970 | 36.130 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | VAL | 0 | 0.078 | 0.043 | 35.850 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | -0.035 | -0.018 | 37.620 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLY | 0 | 0.022 | 0.021 | 34.918 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LEU | 0 | -0.050 | -0.037 | 32.265 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | SER | 0 | -0.010 | 0.004 | 35.934 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | 0.102 | 0.038 | 37.432 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.938 | 0.957 | 37.425 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | PHE | 0 | 0.002 | 0.001 | 29.201 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | 0.041 | 0.018 | 33.980 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LYS | 1 | 0.826 | 0.894 | 35.622 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLN | 0 | -0.106 | -0.039 | 32.452 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | PHE | 0 | -0.007 | -0.020 | 28.735 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | HIS | 0 | -0.046 | -0.025 | 31.616 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LEU | 0 | 0.003 | -0.001 | 30.482 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | CYS | 0 | -0.010 | -0.013 | 33.877 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | PRO | 0 | 0.025 | 0.019 | 34.878 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | VAL | 0 | -0.011 | -0.012 | 36.284 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLY | 0 | 0.041 | 0.015 | 37.946 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLU | -1 | -0.828 | -0.915 | 36.626 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ARG | 1 | 0.808 | 0.887 | 35.302 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ASP | -1 | -0.918 | -0.954 | 35.291 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | -0.011 | -0.023 | 34.622 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.815 | 0.907 | 27.118 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LEU | 0 | 0.074 | 0.042 | 32.284 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -0.796 | -0.850 | 32.147 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | LEU | 0 | -0.018 | -0.011 | 29.132 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | TRP | 0 | 0.013 | 0.004 | 32.198 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ILE | 0 | 0.014 | -0.018 | 27.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | 0.072 | 0.034 | 31.685 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ASP | -1 | -0.800 | -0.844 | 27.109 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | PRO | 0 | 0.014 | 0.005 | 26.061 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | TYR | 0 | -0.049 | -0.048 | 21.974 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASP | -1 | -0.899 | -0.952 | 21.604 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ASP | -1 | -0.912 | -0.964 | 18.782 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | TYR | 0 | -0.021 | -0.008 | 21.354 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ALA | 0 | 0.023 | 0.001 | 22.885 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ILE | 0 | 0.024 | 0.016 | 23.609 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ASP | -1 | -0.849 | -0.903 | 20.215 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | -0.048 | -0.016 | 23.720 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | VAL | 0 | 0.016 | -0.002 | 26.756 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ARG | 1 | 0.811 | 0.869 | 19.999 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | -0.069 | -0.023 | 25.277 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | -0.051 | -0.021 | 27.460 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | THR | 0 | -0.009 | -0.009 | 30.393 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLY | 0 | -0.021 | 0.001 | 29.345 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LEU | 0 | -0.011 | 0.012 | 30.393 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PRO | 0 | -0.068 | -0.034 | 27.731 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | 0.042 | 0.009 | 26.723 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | LEU | 0 | -0.051 | -0.025 | 28.175 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LEU | 0 | -0.012 | 0.006 | 25.517 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | HIS | 0 | -0.032 | -0.035 | 29.598 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | VAL | 0 | 0.027 | 0.019 | 29.675 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLY | 0 | 0.036 | 0.021 | 32.309 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | LEU | 0 | -0.038 | -0.013 | 34.505 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ARG | 1 | 0.838 | 0.885 | 30.998 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | SER | 0 | -0.031 | -0.040 | 36.430 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | GLU | -1 | -0.847 | -0.935 | 39.673 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ILE | 0 | -0.034 | 0.004 | 34.515 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ASP | -1 | -0.852 | -0.919 | 38.078 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASP | -1 | -0.949 | -0.970 | 40.311 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | LEU | 0 | -0.073 | -0.038 | 40.408 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ILE | 0 | 0.014 | 0.012 | 37.324 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | GLU | -1 | -0.859 | -0.907 | 41.919 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ARG | 1 | 0.787 | 0.913 | 45.242 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | TRP | 0 | -0.083 | -0.052 | 40.999 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | TYR | 0 | -0.082 | -0.062 | 40.572 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |