![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 63QVZ
Calculation Name: 2DBO-A-Xray310
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2DBO
Chain ID: A
UniProt ID: O66742
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 148 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1441342.141385 |
---|---|
FMO2-HF: Nuclear repulsion | 1382617.060818 |
FMO2-HF: Total energy | -58725.080567 |
FMO2-MP2: Total energy | -58899.116978 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015466/ligand_interaction/ligand_F015466.png)
Ligand Interaction
![ligand interaction](./Kdata/F015466/ligand_interaction/ligand_interaction_F015466.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. |
-233.742 | -232.741 | 63.282 | -25.784 | -38.499 | -0.255 |
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 | 0.040 | 0.009 | 3.580 | 3.683 | 6.097 | -0.010 | -1.205 | -1.199 | -0.003 |
4 | A | 4 | VAL | 0 | -0.028 | -0.002 | 5.582 | 1.936 | 1.936 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ILE | 0 | 0.024 | 0.008 | 8.803 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLN | 0 | -0.021 | -0.021 | 11.112 | 1.600 | 1.600 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ARG | 1 | 0.829 | 0.906 | 14.797 | 13.359 | 13.359 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | -0.029 | -0.012 | 16.862 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LYS | 1 | 0.906 | 0.967 | 19.506 | 11.136 | 11.136 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LYS | 1 | 0.964 | 0.980 | 22.094 | 11.386 | 11.386 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | -0.039 | -0.027 | 17.777 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | TRP | 0 | -0.002 | -0.008 | 19.339 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.046 | 0.036 | 15.942 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.872 | -0.931 | 19.287 | -10.908 | -10.908 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | VAL | 0 | -0.049 | -0.027 | 20.129 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.892 | -0.955 | 22.792 | -11.059 | -11.059 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.025 | 0.024 | 25.588 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.879 | 0.957 | 22.467 | 12.206 | 12.206 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.014 | -0.009 | 22.601 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.093 | -0.062 | 18.486 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLY | 0 | 0.051 | 0.034 | 18.461 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.051 | -0.045 | 19.534 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ILE | 0 | -0.064 | -0.009 | 16.771 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASN | 0 | -0.074 | -0.046 | 20.717 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.898 | -0.960 | 21.128 | -12.081 | -12.081 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | 0.026 | 0.008 | 18.560 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.035 | -0.022 | 12.832 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.004 | 0.018 | 13.261 | -0.984 | -0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | VAL | 0 | 0.009 | -0.018 | 7.306 | -0.910 | -0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | -0.005 | 0.005 | 8.683 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | 0.025 | 0.006 | 2.990 | -4.632 | -4.042 | 1.646 | -0.427 | -1.809 | 0.002 |
32 | A | 32 | GLY | 0 | 0.031 | 0.019 | 4.007 | 4.170 | 4.406 | 0.000 | -0.056 | -0.180 | 0.000 |
33 | A | 33 | VAL | 0 | -0.015 | 0.001 | 2.096 | -18.625 | -16.404 | 4.311 | -2.326 | -4.207 | -0.018 |
34 | A | 34 | ARG | 1 | 0.836 | 0.895 | 2.675 | 57.864 | 59.440 | 0.458 | -0.488 | -1.545 | -0.006 |
35 | A | 35 | LYS | 1 | 0.937 | 0.994 | 4.213 | 27.730 | 27.856 | 0.001 | -0.012 | -0.114 | 0.000 |
36 | A | 36 | GLY | 0 | -0.053 | -0.042 | 5.887 | -4.230 | -4.230 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.784 | -0.906 | 1.704 | -125.906 | -137.991 | 33.355 | -10.836 | -10.434 | -0.126 |
38 | A | 38 | THR | 0 | -0.022 | -0.029 | 4.112 | 11.540 | 11.875 | 0.000 | -0.134 | -0.202 | -0.001 |
39 | A | 39 | GLU | -1 | -0.790 | -0.933 | 4.027 | -30.392 | -30.165 | 0.001 | -0.046 | -0.183 | 0.000 |
40 | A | 40 | GLU | -1 | -0.892 | -0.944 | 6.352 | -29.088 | -29.088 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASP | -1 | -0.831 | -0.890 | 2.360 | -73.485 | -71.746 | 1.012 | -1.115 | -1.636 | -0.004 |
42 | A | 42 | ILE | 0 | 0.040 | 0.021 | 2.554 | -1.850 | -0.246 | 1.114 | -0.578 | -2.140 | -0.002 |
43 | A | 43 | GLU | -1 | -0.858 | -0.904 | 4.403 | -20.325 | -20.405 | 0.010 | 0.195 | -0.125 | 0.000 |
44 | A | 44 | LYS | 1 | 0.847 | 0.939 | 6.277 | 39.049 | 39.049 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.033 | -0.009 | 2.488 | -0.728 | 0.124 | 1.783 | -0.506 | -2.130 | -0.003 |
46 | A | 46 | VAL | 0 | -0.001 | -0.017 | 5.705 | 3.025 | 3.104 | 0.000 | -0.009 | -0.070 | 0.000 |
47 | A | 47 | ASN | 0 | 0.025 | 0.023 | 7.762 | 3.098 | 3.098 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LYS | 1 | 0.958 | 0.959 | 9.171 | 24.477 | 24.477 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | -0.032 | -0.008 | 7.063 | 1.371 | 1.371 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.033 | 0.011 | 10.772 | 1.675 | 1.675 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.008 | -0.005 | 13.649 | 1.945 | 1.945 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.016 | -0.014 | 12.332 | 0.800 | 0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.936 | 0.984 | 15.635 | 13.930 | 13.930 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ILE | 0 | 0.009 | 0.005 | 15.320 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PHE | 0 | -0.013 | -0.005 | 17.286 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLU | -1 | -0.864 | -0.921 | 21.625 | -11.549 | -11.549 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASP | -1 | -0.760 | -0.847 | 25.301 | -10.043 | -10.043 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLU | -1 | -0.909 | -0.974 | 28.806 | -9.175 | -9.175 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ARG | 1 | 0.850 | 0.919 | 31.422 | 8.945 | 8.945 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | 0.006 | -0.001 | 29.287 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.923 | 0.953 | 24.988 | 10.726 | 10.726 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | PHE | 0 | -0.060 | -0.026 | 19.854 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLN | 0 | -0.038 | -0.016 | 22.723 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | TYR | 0 | -0.054 | -0.028 | 22.253 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | -0.040 | -0.012 | 17.310 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | 0.027 | 0.006 | 14.621 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.045 | 0.024 | 16.238 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ASP | -1 | -0.856 | -0.910 | 19.118 | -12.542 | -12.542 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ILE | 0 | -0.054 | -0.014 | 20.334 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LYS | 1 | 0.860 | 0.926 | 21.157 | 11.457 | 11.457 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.018 | 0.003 | 19.693 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLU | -1 | -0.855 | -0.936 | 18.397 | -12.600 | -12.600 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | 0.005 | -0.003 | 11.813 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.004 | 0.024 | 14.071 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | -0.015 | 0.009 | 8.003 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | VAL | 0 | 0.029 | -0.002 | 10.147 | 1.137 | 1.137 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | SER | 0 | -0.041 | -0.013 | 8.290 | -2.692 | -2.692 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLN | 0 | 0.062 | 0.020 | 7.817 | 2.255 | 2.255 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PHE | 0 | 0.026 | 0.000 | 7.780 | -2.720 | -2.720 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | THR | 0 | -0.046 | -0.018 | 8.779 | -1.701 | -1.701 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.021 | 0.018 | 6.215 | 1.210 | 1.210 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | TYR | 0 | -0.115 | -0.068 | 2.081 | -16.910 | -16.744 | 4.432 | -1.551 | -3.047 | -0.034 |
83 | A | 83 | ALA | 0 | 0.005 | -0.008 | 8.108 | 2.315 | 2.315 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.017 | 0.002 | 11.881 | 1.129 | 1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | VAL | 0 | 0.053 | 0.002 | 13.801 | 1.114 | 1.114 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.934 | 0.970 | 14.702 | 20.770 | 20.770 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LYS | 1 | 0.927 | 0.968 | 16.897 | 18.536 | 18.536 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | -0.004 | 0.004 | 21.111 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 1.010 | 0.999 | 21.696 | 10.631 | 10.631 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.953 | 0.987 | 18.718 | 15.085 | 15.085 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PRO | 0 | 0.001 | 0.013 | 15.674 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | SER | 0 | -0.123 | -0.090 | 15.106 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PHE | 0 | 0.079 | 0.027 | 11.324 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLU | -1 | -0.821 | -0.886 | 11.396 | -22.573 | -22.573 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.853 | -0.923 | 6.873 | -34.747 | -34.747 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ALA | 0 | -0.010 | 0.024 | 6.957 | -5.457 | -5.457 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLU | -1 | -0.883 | -0.947 | 6.384 | -30.415 | -30.415 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.887 | -0.952 | 8.219 | -19.996 | -19.996 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | 0.016 | -0.020 | 9.362 | -1.228 | -1.228 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.940 | 0.971 | 10.027 | 15.770 | 15.770 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.999 | 1.024 | 6.952 | 30.304 | 30.304 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ALA | 0 | -0.011 | -0.015 | 5.663 | -1.727 | -1.727 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.897 | 0.952 | 5.917 | 17.257 | 17.257 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.849 | -0.934 | 7.482 | -24.293 | -24.293 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | -0.013 | -0.014 | 2.384 | -0.894 | -0.226 | 0.848 | -0.292 | -1.224 | 0.000 |
106 | A | 106 | TYR | 0 | -0.031 | -0.004 | 3.411 | -2.114 | -1.256 | 0.034 | -0.427 | -0.465 | -0.003 |
107 | A | 107 | GLU | -1 | -0.905 | -0.976 | 5.049 | -17.719 | -17.678 | 0.000 | -0.001 | -0.039 | 0.000 |
108 | A | 108 | LYS | 1 | 0.902 | 0.971 | 5.312 | 24.207 | 24.207 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PHE | 0 | 0.014 | -0.005 | 3.097 | -0.155 | 0.914 | 1.300 | -0.516 | -1.852 | -0.003 |
110 | A | 110 | VAL | 0 | -0.038 | -0.033 | 5.109 | 1.450 | 1.483 | 0.000 | -0.006 | -0.027 | 0.000 |
111 | A | 111 | ASP | -1 | -0.898 | -0.947 | 8.471 | -16.927 | -16.927 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.831 | 0.897 | 7.972 | 22.717 | 22.717 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ILE | 0 | -0.004 | -0.013 | 8.755 | 0.978 | 0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LYS | 1 | 0.923 | 0.971 | 10.647 | 17.377 | 17.377 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.925 | -0.954 | 12.715 | -17.049 | -17.049 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | SER | 0 | -0.084 | -0.018 | 14.015 | 0.950 | 0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLY | 0 | -0.013 | -0.010 | 15.780 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.078 | -0.030 | 15.925 | 0.655 | 0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.917 | 0.982 | 17.669 | 12.198 | 12.198 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | VAL | 0 | -0.007 | -0.018 | 12.172 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | GLU | -1 | -0.871 | -0.926 | 15.563 | -13.221 | -13.221 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | THR | 0 | -0.019 | -0.046 | 12.098 | -0.951 | -0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLY | 0 | 0.022 | 0.022 | 13.267 | 0.973 | 0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ILE | 0 | -0.048 | -0.041 | 14.273 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | PHE | 0 | 0.023 | -0.008 | 7.866 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | -0.039 | -0.023 | 12.834 | 0.888 | 0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.013 | -0.001 | 14.514 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | MET | 0 | -0.024 | -0.022 | 16.505 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | MET | 0 | -0.032 | 0.022 | 13.529 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASP | -1 | -0.856 | -0.904 | 19.009 | -12.826 | -12.826 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | VAL | 0 | -0.076 | -0.055 | 15.432 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PHE | 0 | 0.012 | 0.017 | 18.644 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ILE | 0 | -0.016 | -0.020 | 15.847 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLU | -1 | -0.917 | -0.941 | 19.823 | -10.776 | -10.776 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ASN | 0 | 0.024 | 0.014 | 18.078 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | TRP | 0 | 0.043 | 0.015 | 20.699 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLY | 0 | -0.003 | 0.018 | 21.999 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | PRO | 0 | -0.056 | -0.026 | 20.494 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | VAL | 0 | 0.014 | -0.015 | 17.114 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | THR | 0 | -0.010 | -0.014 | 14.012 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ILE | 0 | -0.002 | 0.012 | 11.833 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | -0.008 | -0.003 | 9.231 | -1.079 | -1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ILE | 0 | 0.008 | 0.003 | 6.502 | 1.728 | 1.728 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.675 | -0.835 | 3.481 | -78.637 | -77.858 | 0.011 | -0.489 | -0.301 | -0.003 |
145 | A | 145 | SER | 0 | 0.004 | -0.050 | 1.791 | -13.963 | -17.559 | 12.854 | -4.666 | -4.592 | -0.049 |
146 | A | 146 | ARG | 1 | 0.788 | 0.876 | 2.883 | 72.221 | 73.264 | 0.122 | -0.287 | -0.878 | -0.002 |
147 | A | 147 | GLU | -1 | -0.958 | -0.977 | 4.952 | -26.327 | -26.221 | 0.000 | -0.006 | -0.100 | 0.000 |
148 | A | 148 | ILE | -1 | -0.959 | -0.906 | 5.949 | -28.491 | -28.491 | 0.000 | 0.000 | 0.000 | 0.000 |