FMODB ID: 39GKL
Calculation Name: 2AHD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2AHD
Chain ID: A
UniProt ID: Q58346
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 165 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1800762.171999 |
---|---|
FMO2-HF: Nuclear repulsion | 1733921.703969 |
FMO2-HF: Total energy | -66840.46803 |
FMO2-MP2: Total energy | -67034.199661 |
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. |
-42.664 | -35.537 | 16.011 | -9.923 | -13.212 | -0.106 |
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 | ILE | 0 | 0.021 | 0.021 | 3.867 | 1.408 | 2.561 | -0.004 | -0.517 | -0.632 | 0.001 |
4 | A | 4 | GLY | 0 | 0.021 | 0.008 | 6.623 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ILE | 0 | -0.024 | -0.011 | 10.070 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.014 | -0.008 | 13.429 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | SER | 0 | 0.114 | 0.010 | 16.974 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASP | -1 | -0.784 | -0.857 | 20.469 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | 0.035 | 0.008 | 21.135 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | HIS | 0 | -0.040 | -0.037 | 24.005 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.740 | -0.856 | 27.174 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | HIS | 0 | 0.001 | 0.021 | 25.814 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | 0.024 | 0.004 | 25.227 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PRO | 0 | -0.063 | -0.034 | 24.602 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ASN | 0 | -0.016 | 0.000 | 23.075 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | 0.065 | 0.030 | 20.437 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ARG | 1 | 0.803 | 0.893 | 19.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.909 | 0.948 | 19.263 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ALA | 0 | 0.010 | -0.001 | 16.843 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ILE | 0 | -0.012 | 0.001 | 15.175 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.948 | -0.979 | 14.697 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ILE | 0 | -0.012 | -0.010 | 12.949 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | PHE | 0 | -0.059 | -0.046 | 10.792 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASN | 0 | -0.002 | 0.006 | 10.554 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASP | -1 | -0.942 | -0.968 | 11.116 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLU | -1 | -0.880 | -0.907 | 7.471 | 1.178 | 1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASN | 0 | -0.091 | -0.054 | 3.116 | -3.335 | -1.267 | 0.814 | -1.172 | -1.709 | 0.003 |
28 | A | 28 | VAL | 0 | -0.001 | 0.009 | 4.964 | -1.066 | -0.983 | -0.001 | -0.011 | -0.070 | 0.000 |
29 | A | 29 | GLU | -1 | -0.865 | -0.920 | 2.747 | -11.769 | -9.185 | 0.521 | -1.248 | -1.856 | -0.014 |
30 | A | 30 | THR | 0 | -0.032 | -0.016 | 5.347 | 0.357 | 0.413 | -0.001 | -0.002 | -0.052 | 0.000 |
31 | A | 31 | VAL | 0 | 0.021 | 0.000 | 8.206 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ILE | 0 | 0.004 | 0.007 | 10.923 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | HIS | 0 | -0.001 | -0.015 | 13.636 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | CYS | 0 | -0.017 | 0.001 | 17.176 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLY | 0 | 0.041 | -0.024 | 19.693 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASP | -1 | -0.860 | -0.910 | 22.714 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | PHE | 0 | 0.054 | 0.032 | 19.782 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | VAL | 0 | -0.057 | -0.026 | 24.777 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | SER | 0 | -0.054 | -0.058 | 28.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | -0.014 | -0.013 | 27.637 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | PHE | 0 | -0.013 | -0.008 | 27.130 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.025 | 0.017 | 22.901 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.022 | -0.012 | 22.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | LYS | 1 | 0.804 | 0.885 | 22.400 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLU | -1 | -0.818 | -0.888 | 22.054 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | PHE | 0 | 0.014 | -0.015 | 16.485 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.851 | -0.896 | 17.763 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASN | 0 | -0.083 | -0.048 | 18.431 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | -0.015 | 0.000 | 12.237 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ASN | 0 | -0.020 | -0.013 | 10.394 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ALA | 0 | 0.008 | 0.031 | 9.266 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | -0.051 | -0.022 | 9.950 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ILE | 0 | 0.021 | -0.006 | 11.509 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ILE | 0 | 0.008 | 0.011 | 11.148 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | 0.003 | -0.009 | 15.072 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | THR | 0 | -0.042 | -0.030 | 18.298 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | TYR | 0 | -0.065 | -0.021 | 21.549 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLY | 0 | 0.032 | 0.007 | 25.098 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASN | 0 | -0.028 | -0.031 | 26.899 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ASN | 0 | -0.094 | -0.067 | 29.723 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ASP | -1 | -0.739 | -0.841 | 25.565 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLY | 0 | -0.017 | -0.020 | 29.101 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLU | -1 | -0.858 | -0.943 | 30.645 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ARG | 1 | 0.822 | 0.863 | 28.292 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | CYS | 0 | -0.100 | -0.035 | 28.026 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LYS | 1 | 0.853 | 0.909 | 28.458 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.014 | 0.009 | 24.913 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.832 | 0.921 | 23.656 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.826 | -0.902 | 24.324 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | TRP | 0 | 0.027 | 0.000 | 25.112 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | 0.016 | 0.008 | 18.954 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LYS | 1 | 0.785 | 0.892 | 18.955 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ASP | -1 | -0.933 | -0.966 | 21.868 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ILE | 0 | -0.107 | -0.035 | 18.047 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ASN | 0 | 0.001 | -0.023 | 14.228 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLU | -1 | -0.926 | -0.951 | 17.888 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLU | -1 | -0.837 | -0.894 | 11.892 | -0.829 | -0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ASN | 0 | -0.029 | -0.004 | 15.563 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ILE | 0 | -0.054 | -0.022 | 15.019 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ILE | 0 | 0.022 | 0.014 | 18.339 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ASP | -1 | -0.870 | -0.945 | 21.010 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASP | -1 | -0.789 | -0.848 | 22.423 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | PHE | 0 | -0.018 | -0.005 | 21.897 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ILE | 0 | 0.004 | 0.019 | 15.725 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | SER | 0 | -0.069 | -0.033 | 16.249 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.004 | -0.001 | 11.595 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLU | -1 | -0.847 | -0.924 | 9.031 | -1.287 | -1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ILE | 0 | -0.004 | 0.002 | 4.309 | 0.078 | 0.197 | -0.001 | -0.009 | -0.108 | 0.000 |
89 | A | 89 | ASP | -1 | -0.807 | -0.893 | 2.393 | -16.760 | -14.455 | 3.612 | -2.596 | -3.322 | -0.034 |
90 | A | 90 | ASP | -1 | -0.957 | -0.972 | 4.884 | -0.714 | -0.645 | -0.001 | -0.007 | -0.061 | 0.000 |
91 | A | 91 | LEU | 0 | -0.025 | 0.022 | 7.888 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LYS | 1 | 0.761 | 0.844 | 9.960 | 1.052 | 1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PHE | 0 | 0.007 | 0.001 | 8.584 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | PHE | 0 | -0.025 | -0.018 | 13.864 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ILE | 0 | 0.029 | 0.016 | 13.575 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | THR | 0 | -0.005 | -0.029 | 18.011 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | HIS | 1 | 0.819 | 0.939 | 21.472 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLY | 0 | 0.012 | -0.018 | 23.875 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | HIS | 0 | -0.010 | 0.007 | 25.702 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | HIS | 0 | 0.009 | 0.014 | 28.449 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLN | 0 | 0.068 | 0.027 | 28.369 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | SER | 0 | -0.028 | -0.024 | 28.670 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | VAL | 0 | 0.010 | 0.004 | 25.314 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LEU | 0 | 0.048 | 0.039 | 22.258 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.854 | -0.906 | 24.617 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | MET | 0 | -0.045 | -0.025 | 26.203 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ALA | 0 | 0.008 | 0.004 | 21.645 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ILE | 0 | 0.057 | 0.039 | 21.253 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LYS | 1 | 0.816 | 0.885 | 22.593 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | SER | 0 | -0.084 | -0.045 | 22.494 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | GLY | 0 | 0.024 | 0.013 | 21.528 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LEU | 0 | -0.103 | -0.050 | 19.935 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | TYR | 0 | -0.045 | -0.034 | 16.004 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASP | -1 | -0.768 | -0.866 | 12.820 | -1.056 | -1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | VAL | 0 | -0.016 | -0.009 | 11.184 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | VAL | 0 | -0.035 | -0.020 | 14.548 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ILE | 0 | -0.010 | 0.003 | 12.494 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | -0.018 | -0.019 | 17.163 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | GLY | 0 | 0.112 | 0.044 | 20.546 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | HIS | 0 | -0.114 | -0.064 | 22.976 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | THR | 0 | -0.027 | -0.031 | 25.760 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | HIS | 1 | 0.742 | 0.878 | 25.914 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLU | -1 | -0.894 | -0.959 | 25.687 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ARG | 1 | 0.879 | 0.947 | 21.239 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.031 | -0.019 | 21.425 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | PHE | 0 | 0.002 | -0.008 | 15.656 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLU | -1 | -0.957 | -0.969 | 19.613 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLU | -1 | -0.844 | -0.919 | 17.006 | -0.711 | -0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | VAL | 0 | -0.053 | -0.020 | 20.457 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASP | -1 | -0.942 | -0.980 | 22.143 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ASP | -1 | -0.963 | -0.982 | 18.929 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | VAL | 0 | -0.050 | 0.002 | 17.737 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | LEU | 0 | -0.017 | -0.004 | 13.830 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | VAL | 0 | -0.012 | -0.014 | 16.620 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ILE | 0 | -0.004 | -0.007 | 13.389 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ASN | 0 | 0.000 | -0.004 | 17.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PRO | 0 | 0.012 | 0.021 | 16.596 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.053 | 0.045 | 18.567 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | GLU | -1 | -0.776 | -0.850 | 21.693 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | CYS | 0 | 0.021 | 0.037 | 20.348 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | CYS | 0 | -0.082 | -0.037 | 22.327 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLY | 0 | 0.015 | -0.006 | 25.757 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | TYR | 0 | -0.079 | -0.051 | 27.217 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LEU | 0 | -0.059 | -0.038 | 29.966 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | THR | 0 | -0.013 | -0.020 | 27.765 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | -0.042 | -0.013 | 30.128 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ILE | 0 | -0.091 | -0.048 | 24.176 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | PRO | 0 | 0.007 | 0.014 | 23.700 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | THR | 0 | -0.071 | -0.063 | 19.664 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ILE | 0 | -0.008 | 0.004 | 15.168 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | GLY | 0 | 0.025 | 0.006 | 14.077 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.048 | -0.015 | 7.642 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LEU | 0 | -0.002 | -0.004 | 8.370 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ASP | -1 | -0.866 | -0.947 | 5.506 | -1.815 | -1.815 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | THR | 0 | -0.023 | -0.038 | 2.968 | 0.930 | 1.367 | 0.021 | -0.122 | -0.337 | 0.000 |
156 | A | 156 | GLU | -1 | -0.778 | -0.892 | 1.903 | -11.938 | -13.790 | 11.052 | -4.234 | -4.966 | -0.062 |
157 | A | 157 | LYS | 1 | 0.724 | 0.845 | 5.148 | 0.860 | 0.965 | -0.001 | -0.005 | -0.099 | 0.000 |
158 | A | 158 | LYS | 1 | 0.877 | 0.942 | 8.526 | 1.141 | 1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLU | -1 | -0.847 | -0.901 | 9.569 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | TYR | 0 | 0.035 | 0.014 | 9.872 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ARG | 1 | 0.793 | 0.869 | 9.372 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | GLU | -1 | -0.831 | -0.899 | 13.490 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ILE | 0 | -0.046 | -0.029 | 12.227 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | VAL | 0 | -0.002 | 0.001 | 16.815 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | LEU | 0 | -0.055 | -0.021 | 18.727 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |