![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3JRJL
Calculation Name: 3HU5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3HU5
Chain ID: A
UniProt ID: Q72G28
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 190 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1913955.213059 |
---|---|
FMO2-HF: Nuclear repulsion | 1842020.519295 |
FMO2-HF: Total energy | -71934.693764 |
FMO2-MP2: Total energy | -72137.149713 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037478/ligand_interaction/ligand_F037478.png)
Ligand Interaction
![ligand interaction](./Kdata/F037478/ligand_interaction/ligand_interaction_F037478.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:6:ASN)
Summations of interaction energy for
fragment #1(A:6:ASN)
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. |
-16.803 | -12.74 | 0.079 | -2.134 | -2.007 | -0.001 |
Interaction energy analysis for fragmet #1(A:6:ASN)
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 | 8 | THR | 0 | -0.023 | -0.002 | 2.887 | -8.683 | -4.651 | 0.080 | -2.132 | -1.980 | -0.001 |
4 | A | 9 | VAL | 0 | 0.021 | 0.003 | 5.350 | 1.454 | 1.485 | -0.001 | -0.002 | -0.027 | 0.000 |
5 | A | 10 | ALA | 0 | -0.017 | -0.008 | 8.318 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | LEU | 0 | -0.011 | 0.005 | 11.865 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | ALA | 0 | 0.006 | 0.005 | 14.976 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | ILE | 0 | -0.030 | -0.011 | 18.351 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ILE | 0 | 0.003 | -0.015 | 21.413 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | ASP | -1 | -0.727 | -0.859 | 24.325 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | MET | 0 | -0.051 | -0.005 | 25.773 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | GLN | 0 | -0.033 | -0.038 | 28.288 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | ASN | 0 | 0.052 | 0.004 | 31.358 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | ASP | -1 | -0.839 | -0.933 | 34.854 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | PHE | 0 | -0.050 | -0.023 | 31.690 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | VAL | 0 | -0.020 | -0.005 | 30.857 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | LEU | 0 | -0.018 | 0.003 | 33.931 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | PRO | 0 | 0.056 | -0.007 | 37.065 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | GLY | 0 | -0.043 | -0.013 | 39.621 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | ALA | 0 | 0.006 | 0.023 | 38.660 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | PRO | 0 | 0.003 | -0.001 | 40.580 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | ALA | 0 | -0.050 | -0.035 | 37.089 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | CYS | 0 | -0.049 | 0.008 | 36.262 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | VAL | 0 | -0.030 | -0.014 | 31.654 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | GLU | -1 | -0.766 | -0.857 | 34.076 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | GLY | 0 | -0.052 | -0.029 | 32.002 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | ALA | 0 | 0.035 | 0.024 | 29.867 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | MET | 0 | 0.011 | 0.011 | 29.911 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | GLY | 0 | -0.005 | -0.007 | 31.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | THR | 0 | -0.037 | -0.027 | 25.879 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | VAL | 0 | 0.014 | 0.015 | 25.910 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | PRO | 0 | 0.019 | 0.000 | 25.896 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | VAL | 0 | 0.026 | 0.033 | 21.370 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | ILE | 0 | 0.007 | -0.006 | 21.524 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ALA | 0 | 0.024 | 0.014 | 21.330 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | GLY | 0 | -0.008 | -0.003 | 20.986 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | LEU | 0 | -0.003 | -0.005 | 15.320 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | LEU | 0 | -0.027 | -0.009 | 16.690 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | ALA | 0 | -0.037 | -0.023 | 17.588 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LYS | 1 | 0.786 | 0.878 | 11.612 | 0.881 | 0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | ALA | 0 | 0.034 | 0.007 | 12.931 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | ARG | 1 | 0.779 | 0.855 | 12.894 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | ALA | 0 | -0.061 | -0.022 | 14.517 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | GLU | -1 | -0.876 | -0.928 | 9.238 | -1.323 | -1.323 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | GLY | 0 | -0.036 | 0.004 | 9.136 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | TRP | 0 | -0.009 | -0.024 | 7.754 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | MET | 0 | -0.039 | -0.006 | 10.422 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | VAL | 0 | 0.037 | 0.018 | 12.689 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | LEU | 0 | -0.030 | -0.022 | 15.230 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | HIS | 1 | 0.827 | 0.911 | 18.655 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | VAL | 0 | 0.013 | 0.003 | 21.167 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | VAL | 0 | 0.020 | 0.009 | 23.844 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | ARG | 1 | 0.795 | 0.871 | 27.614 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | ALA | 0 | 0.035 | 0.001 | 31.044 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | HIS | 0 | -0.062 | -0.016 | 33.320 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ARG | 1 | 0.911 | 0.933 | 34.754 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ALA | 0 | 0.016 | -0.008 | 38.866 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | ASP | -1 | -0.828 | -0.889 | 42.058 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | GLY | 0 | 0.048 | 0.025 | 41.410 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | SER | 0 | -0.103 | -0.068 | 40.906 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ASP | -1 | -0.788 | -0.880 | 35.750 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | ALA | 0 | 0.048 | 0.048 | 36.286 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | GLU | -1 | -0.788 | -0.881 | 33.771 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | LYS | 1 | 1.043 | 1.012 | 37.989 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | SER | 0 | -0.070 | -0.040 | 38.669 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | ARG | 1 | 0.866 | 0.901 | 34.249 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | GLU | -1 | -0.904 | -0.932 | 41.464 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | HIS | 0 | -0.003 | -0.008 | 43.231 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | LEU | 0 | -0.045 | -0.025 | 41.389 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | PHE | 0 | -0.033 | -0.001 | 38.703 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | LEU | 0 | -0.053 | -0.005 | 44.875 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | GLU | -1 | -0.975 | -0.965 | 48.660 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLY | 0 | -0.002 | 0.011 | 46.721 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | GLY | 0 | -0.002 | -0.041 | 43.881 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | GLY | 0 | 0.043 | 0.024 | 41.895 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | LEU | 0 | -0.055 | -0.024 | 35.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | CYS | 0 | -0.048 | -0.027 | 33.916 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | VAL | 0 | 0.021 | 0.027 | 35.673 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ALA | 0 | 0.003 | -0.005 | 35.378 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | GLY | 0 | -0.008 | 0.003 | 35.477 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | THR | 0 | -0.054 | -0.036 | 36.993 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | PRO | 0 | 0.089 | 0.023 | 36.834 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | GLY | 0 | 0.025 | 0.031 | 36.575 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | ALA | 0 | -0.031 | -0.016 | 33.943 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | GLU | -1 | -0.922 | -0.932 | 32.358 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | ILE | 0 | -0.060 | -0.035 | 25.760 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | VAL | 0 | 0.012 | 0.004 | 29.120 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ALA | 0 | 0.019 | 0.010 | 29.423 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | GLY | 0 | -0.065 | -0.026 | 28.692 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | LEU | 0 | -0.046 | -0.033 | 23.936 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | GLU | -1 | -0.834 | -0.910 | 25.117 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | PRO | 0 | -0.030 | -0.029 | 22.890 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | ALA | 0 | -0.010 | 0.010 | 20.777 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | SER | 0 | 0.013 | -0.017 | 22.018 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | GLY | 0 | -0.006 | 0.000 | 19.492 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | GLU | -1 | -0.763 | -0.827 | 17.937 | -0.934 | -0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | THR | 0 | -0.006 | 0.002 | 18.555 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | VAL | 0 | -0.010 | -0.014 | 20.356 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | LEU | 0 | -0.001 | 0.009 | 21.510 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | VAL | 0 | -0.009 | -0.006 | 24.121 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | LYS | 1 | 0.835 | 0.897 | 25.829 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | THR | 0 | 0.005 | -0.007 | 28.379 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | ARG | 1 | 0.799 | 0.880 | 30.150 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | PHE | 0 | 0.026 | -0.021 | 29.121 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | SER | 0 | -0.044 | -0.052 | 24.909 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | ALA | 0 | 0.048 | 0.004 | 22.057 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | PHE | 0 | 0.019 | 0.016 | 18.039 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | MET | 0 | -0.033 | -0.009 | 23.813 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | GLY | 0 | -0.049 | -0.018 | 27.632 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | THR | 0 | -0.023 | -0.024 | 24.298 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLU | -1 | -0.888 | -0.949 | 22.603 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | CYS | 0 | 0.015 | -0.013 | 18.875 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | ASP | -1 | -0.769 | -0.850 | 18.102 | -1.019 | -1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | MET | 0 | -0.040 | -0.030 | 17.607 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | LEU | 0 | -0.023 | -0.007 | 17.740 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | LEU | 0 | 0.000 | -0.017 | 13.788 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | ARG | 1 | 0.933 | 0.971 | 12.871 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | ARG | 1 | 0.878 | 0.954 | 13.347 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | ARG | 1 | 0.891 | 0.951 | 9.423 | 2.457 | 2.457 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | GLY | 0 | 0.004 | 0.001 | 9.133 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | VAL | 0 | -0.073 | -0.044 | 8.277 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | ASP | -1 | -0.765 | -0.857 | 6.119 | -6.327 | -6.327 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | THR | 0 | -0.001 | -0.008 | 7.287 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | LEU | 0 | -0.013 | -0.004 | 9.778 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | LEU | 0 | -0.026 | -0.011 | 10.893 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | VAL | 0 | 0.003 | -0.002 | 14.474 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | SER | 0 | 0.008 | -0.030 | 18.240 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | GLY | 0 | 0.045 | 0.014 | 20.862 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | THR | 0 | -0.041 | -0.031 | 24.501 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | GLN | 0 | 0.029 | 0.015 | 27.620 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | TYR | 0 | -0.002 | -0.066 | 23.723 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | PRO | 0 | -0.040 | -0.012 | 27.161 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | ASN | 0 | -0.015 | 0.008 | 29.272 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | CYM | -1 | -0.800 | -0.844 | 27.071 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | ILE | 0 | -0.039 | 0.027 | 22.589 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ARG | 1 | 0.864 | 0.897 | 23.065 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | GLY | 0 | -0.032 | -0.015 | 24.152 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | THR | 0 | 0.020 | -0.006 | 20.481 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | ALA | 0 | -0.035 | -0.014 | 19.405 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | VAL | 0 | 0.014 | 0.000 | 19.589 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | ASP | -1 | -0.825 | -0.871 | 21.331 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ALA | 0 | -0.014 | -0.012 | 16.763 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | PHE | 0 | -0.003 | -0.013 | 16.267 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ALA | 0 | -0.028 | -0.011 | 17.593 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | LEU | 0 | -0.102 | -0.050 | 18.274 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | ASP | -1 | -0.935 | -0.946 | 14.198 | -0.711 | -0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | TYR | 0 | -0.123 | -0.072 | 12.404 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | ASP | -1 | -0.787 | -0.863 | 8.626 | -1.252 | -1.252 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | VAL | 0 | -0.049 | -0.029 | 11.517 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | VAL | 0 | -0.047 | -0.032 | 11.371 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | VAL | 0 | -0.006 | -0.013 | 14.468 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | VAL | 0 | 0.061 | 0.021 | 15.881 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 158 | THR | 0 | 0.009 | -0.009 | 18.426 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 159 | ASP | -1 | -0.854 | -0.924 | 21.171 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | ALA | 0 | -0.003 | -0.005 | 20.542 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | CYS | 0 | -0.031 | 0.018 | 21.574 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | SER | 0 | 0.042 | 0.038 | 24.461 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | ALA | 0 | 0.013 | 0.007 | 28.216 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | ARG | 1 | 0.888 | 0.897 | 31.138 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | THR | 0 | 0.008 | 0.001 | 34.103 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | PRO | 0 | 0.089 | 0.029 | 32.123 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | GLY | 0 | 0.070 | 0.046 | 31.838 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 168 | VAL | 0 | -0.006 | 0.002 | 31.633 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | ALA | 0 | 0.024 | 0.030 | 28.108 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 170 | GLU | -1 | -0.939 | -0.976 | 27.890 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 171 | SER | 0 | -0.052 | -0.032 | 28.494 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 172 | ASN | 0 | 0.003 | -0.018 | 27.018 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | ILE | 0 | 0.023 | 0.028 | 23.006 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | ASN | 0 | -0.039 | -0.028 | 24.213 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | ASP | -1 | -0.801 | -0.874 | 25.774 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | MET | 0 | -0.025 | -0.020 | 21.616 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | ARG | 1 | 0.889 | 0.936 | 20.708 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | ALA | 0 | -0.041 | -0.003 | 21.450 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | MET | 0 | -0.073 | -0.033 | 21.965 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | GLY | 0 | 0.005 | 0.015 | 18.601 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | ILE | 0 | 0.010 | 0.012 | 16.749 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | THR | 0 | -0.005 | 0.007 | 13.979 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | CYS | 0 | -0.019 | 0.000 | 16.373 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | VAL | 0 | -0.006 | -0.002 | 15.077 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | PRO | 0 | 0.016 | 0.019 | 18.337 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | LEU | 0 | 0.055 | 0.022 | 16.265 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | THR | 0 | -0.048 | -0.043 | 16.320 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | ALA | 0 | 0.020 | 0.014 | 16.117 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | LEU | 0 | -0.016 | 0.002 | 11.638 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 190 | ASP | -1 | -0.798 | -0.905 | 10.245 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 191 | ASP | -1 | -0.897 | -0.941 | 9.493 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 192 | VAL | 0 | -0.101 | -0.056 | 10.471 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 193 | LEU | 0 | -0.037 | -0.031 | 6.511 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 194 | ALA | 0 | 0.005 | 0.019 | 5.348 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 195 | ARG | 1 | 0.882 | 0.961 | 6.126 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |