![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 43Y6N
Calculation Name: 3DR5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DR5
Chain ID: A
UniProt ID: Q8NRD3
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 216 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2362239.918713 |
---|---|
FMO2-HF: Nuclear repulsion | 2281412.681318 |
FMO2-HF: Total energy | -80827.237395 |
FMO2-MP2: Total energy | -81065.112803 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019342/ligand_interaction/ligand_F019342.png)
Ligand Interaction
![ligand interaction](./Kdata/F019342/ligand_interaction/ligand_interaction_F019342.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:3:ASN)
Summations of interaction energy for
fragment #1(A:3: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. |
-22.387 | -21.784 | 16.408 | -9.264 | -7.748 | -0.085 |
Interaction energy analysis for fragmet #1(A:3: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 | 5 | PHE | 0 | 0.038 | 0.025 | 3.063 | -2.025 | 0.514 | 0.014 | -1.199 | -1.355 | 0.002 |
4 | A | 6 | GLU | -1 | -0.770 | -0.882 | 1.822 | -20.657 | -23.237 | 16.394 | -7.902 | -5.912 | -0.087 |
5 | A | 7 | TYR | 0 | -0.016 | 0.012 | 4.065 | 0.368 | 1.012 | 0.000 | -0.163 | -0.481 | 0.000 |
6 | A | 8 | LEU | 0 | -0.017 | -0.005 | 6.206 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ARG | 1 | 0.886 | 0.927 | 7.186 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | THR | 0 | -0.012 | -0.016 | 7.696 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | TYR | 0 | -0.045 | 0.002 | 10.188 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | VAL | 0 | 0.033 | 0.004 | 12.297 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLU | -1 | -0.858 | -0.918 | 12.235 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | SER | 0 | -0.094 | -0.064 | 13.643 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | THR | 0 | -0.059 | -0.022 | 16.015 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | THR | 0 | -0.053 | -0.029 | 17.447 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLU | -1 | -0.972 | -0.980 | 19.827 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | THR | 0 | -0.022 | -0.020 | 21.438 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ASP | -1 | -0.805 | -0.896 | 23.749 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ALA | 0 | 0.022 | -0.001 | 25.570 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ALA | 0 | -0.002 | 0.005 | 27.973 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | VAL | 0 | -0.003 | -0.009 | 22.516 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ALA | 0 | -0.008 | -0.006 | 23.141 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ARG | 1 | 0.793 | 0.868 | 24.204 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ALA | 0 | 0.003 | -0.010 | 25.818 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ARG | 1 | 0.817 | 0.883 | 17.802 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLU | -1 | -0.904 | -0.939 | 22.631 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ASP | -1 | -0.856 | -0.926 | 24.518 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ALA | 0 | -0.037 | -0.031 | 22.917 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | ALA | 0 | -0.007 | 0.008 | 21.428 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | GLU | -1 | -0.977 | -0.987 | 22.914 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | PHE | 0 | -0.079 | -0.045 | 26.474 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLY | 0 | -0.026 | -0.002 | 23.138 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | LEU | 0 | -0.070 | -0.033 | 23.454 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | PRO | 0 | -0.024 | -0.027 | 20.368 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ALA | 0 | 0.030 | 0.016 | 19.348 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | PRO | 0 | 0.007 | 0.010 | 16.761 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ASP | -1 | -0.766 | -0.860 | 12.698 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | GLU | -1 | -0.733 | -0.822 | 14.840 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | MET | 0 | -0.021 | -0.005 | 11.483 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | THR | 0 | -0.030 | -0.046 | 14.715 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | GLY | 0 | 0.003 | 0.004 | 16.778 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | GLN | 0 | -0.017 | -0.030 | 18.095 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | LEU | 0 | -0.018 | 0.011 | 17.975 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LEU | 0 | -0.015 | -0.015 | 20.100 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | THR | 0 | 0.004 | -0.014 | 22.800 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | THR | 0 | -0.048 | -0.031 | 22.147 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | LEU | 0 | -0.007 | 0.006 | 22.674 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ALA | 0 | -0.022 | 0.004 | 25.888 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ALA | 0 | 0.017 | 0.018 | 27.909 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | THR | 0 | -0.098 | -0.059 | 27.262 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | THR | 0 | -0.037 | -0.030 | 28.769 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ASN | 0 | 0.029 | 0.008 | 31.298 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLY | 0 | 0.044 | 0.026 | 35.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ASN | 0 | -0.076 | -0.053 | 37.009 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLY | 0 | -0.015 | -0.009 | 40.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | SER | 0 | -0.040 | -0.027 | 36.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | THR | 0 | -0.022 | -0.026 | 38.492 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | GLY | 0 | 0.004 | 0.022 | 35.613 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ALA | 0 | -0.006 | 0.002 | 30.555 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | ILE | 0 | -0.037 | -0.019 | 31.347 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ALA | 0 | 0.009 | 0.007 | 28.112 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | ILE | 0 | -0.032 | -0.015 | 28.429 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | THR | 0 | 0.059 | 0.004 | 24.135 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | PRO | 0 | 0.063 | 0.037 | 25.847 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ALA | 0 | 0.031 | 0.033 | 24.051 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ALA | 0 | -0.038 | -0.027 | 26.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | 0.033 | 0.006 | 28.476 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | LEU | 0 | 0.021 | 0.023 | 20.887 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | VAL | 0 | -0.013 | -0.013 | 22.493 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | GLY | 0 | 0.027 | -0.015 | 24.702 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LEU | 0 | -0.008 | 0.001 | 26.701 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | TYR | 0 | -0.017 | -0.012 | 19.679 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ILE | 0 | -0.001 | 0.013 | 25.098 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LEU | 0 | -0.009 | -0.027 | 27.563 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ASN | 0 | -0.011 | 0.019 | 26.514 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | GLY | 0 | -0.002 | 0.006 | 28.910 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | LEU | 0 | -0.084 | -0.023 | 29.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ALA | 0 | 0.049 | 0.025 | 32.274 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | ASP | -1 | -0.837 | -0.924 | 35.725 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ASN | 0 | -0.130 | -0.045 | 38.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | THR | 0 | -0.046 | -0.022 | 36.212 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | THR | 0 | -0.034 | -0.029 | 36.998 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | LEU | 0 | 0.046 | 0.045 | 30.239 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | THR | 0 | -0.026 | -0.018 | 34.139 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | CYS | 0 | 0.018 | 0.023 | 32.014 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ILE | 0 | -0.029 | -0.024 | 31.931 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | ASP | -1 | -0.733 | -0.860 | 30.653 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | PRO | 0 | -0.013 | -0.006 | 32.528 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | GLU | -1 | -0.882 | -0.934 | 33.093 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | SER | 0 | -0.044 | -0.036 | 35.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | GLU | -1 | -0.834 | -0.929 | 31.903 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | HIS | 1 | 0.892 | 0.938 | 30.884 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | GLN | 0 | 0.036 | 0.045 | 32.729 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ARG | 1 | 0.880 | 0.931 | 35.559 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLN | 0 | 0.049 | 0.031 | 30.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ALA | 0 | 0.022 | 0.012 | 31.475 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | LYS | 1 | 0.866 | 0.910 | 32.414 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ALA | 0 | -0.052 | -0.019 | 34.299 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | LEU | 0 | 0.053 | 0.036 | 28.464 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | PHE | 0 | -0.009 | -0.022 | 30.132 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ARG | 1 | 0.828 | 0.913 | 33.727 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLU | -1 | -0.830 | -0.881 | 33.580 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ALA | 0 | 0.032 | 0.033 | 31.610 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | GLY | 0 | -0.012 | -0.004 | 33.562 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | TYR | 0 | -0.030 | -0.026 | 30.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | SER | 0 | -0.002 | -0.012 | 36.828 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | PRO | 0 | 0.038 | -0.006 | 39.164 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | SER | 0 | -0.039 | 0.002 | 40.332 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ARG | 1 | 0.859 | 0.934 | 35.404 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | VAL | 0 | -0.006 | 0.005 | 34.842 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ARG | 1 | 0.876 | 0.933 | 36.674 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | PHE | 0 | 0.009 | -0.010 | 32.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | LEU | 0 | -0.040 | -0.010 | 36.536 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | LEU | 0 | -0.011 | 0.001 | 36.847 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | SER | 0 | -0.045 | -0.029 | 36.822 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ARG | 1 | 0.947 | 0.952 | 35.255 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | PRO | 0 | 0.044 | 0.010 | 31.392 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | LEU | 0 | 0.029 | 0.011 | 32.823 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ASP | -1 | -0.847 | -0.902 | 35.995 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | VAL | 0 | -0.023 | -0.020 | 36.962 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | MET | 0 | 0.026 | 0.023 | 32.734 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | SER | 0 | -0.019 | 0.003 | 37.880 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ARG | 1 | 0.838 | 0.913 | 41.053 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | LEU | 0 | -0.036 | -0.003 | 37.074 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ALA | 0 | 0.005 | 0.009 | 41.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ASN | 0 | 0.060 | 0.002 | 40.176 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ASP | -1 | -0.862 | -0.915 | 38.894 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | SER | 0 | -0.015 | -0.012 | 38.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | TYR | 0 | 0.015 | 0.021 | 34.510 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | GLN | 0 | 0.070 | 0.054 | 32.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LEU | 0 | 0.014 | 0.006 | 26.151 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | VAL | 0 | -0.007 | -0.007 | 28.860 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | PHE | 0 | 0.056 | 0.029 | 20.992 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | GLY | 0 | -0.018 | -0.011 | 24.771 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | GLN | 0 | -0.040 | -0.034 | 19.431 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | VAL | 0 | -0.029 | -0.013 | 23.858 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | SER | 0 | 0.041 | -0.005 | 24.029 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | PRO | 0 | 0.009 | -0.005 | 22.584 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | MET | 0 | -0.023 | -0.022 | 24.880 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ASP | -1 | -0.881 | -0.907 | 28.289 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | LEU | 0 | 0.009 | 0.016 | 22.652 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | LYS | 1 | 0.857 | 0.931 | 27.302 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ALA | 0 | 0.016 | 0.006 | 29.859 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | LEU | 0 | -0.005 | -0.012 | 27.079 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | VAL | 0 | 0.007 | 0.003 | 28.320 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ASP | -1 | -0.829 | -0.881 | 30.818 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | ALA | 0 | -0.040 | -0.020 | 34.001 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ALA | 0 | 0.040 | 0.002 | 31.344 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | TRP | 0 | -0.009 | 0.015 | 30.178 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | PRO | 0 | -0.006 | -0.002 | 34.087 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | LEU | 0 | -0.003 | 0.006 | 35.418 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | LEU | 0 | 0.005 | 0.018 | 30.461 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ARG | 1 | 0.836 | 0.926 | 34.973 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ARG | 1 | 0.873 | 0.920 | 34.832 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | GLY | 0 | -0.035 | -0.014 | 33.033 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | GLY | 0 | -0.013 | 0.004 | 31.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ALA | 0 | -0.026 | -0.026 | 26.641 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | LEU | 0 | 0.010 | 0.012 | 26.785 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | VAL | 0 | -0.008 | -0.017 | 21.666 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | LEU | 0 | -0.005 | -0.008 | 22.252 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ALA | 0 | 0.059 | 0.018 | 18.765 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ASP | -1 | -0.824 | -0.908 | 15.950 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | ALA | 0 | -0.008 | 0.002 | 17.402 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | LEU | 0 | -0.027 | -0.008 | 15.965 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | LEU | 0 | -0.010 | 0.001 | 16.229 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | ASP | -1 | -0.878 | -0.948 | 11.123 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLY | 0 | -0.045 | -0.014 | 11.931 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | THR | 0 | -0.093 | -0.056 | 14.459 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ILE | 0 | -0.015 | -0.005 | 16.843 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ALA | 0 | -0.008 | -0.020 | 19.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ASP | -1 | -0.758 | -0.813 | 17.919 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLN | 0 | -0.017 | -0.019 | 20.405 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | THR | 0 | -0.075 | -0.061 | 20.197 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ARG | 1 | 0.868 | 0.916 | 15.417 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | LYS | 1 | 0.856 | 0.921 | 22.100 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ASP | -1 | -0.767 | -0.883 | 23.404 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ARG | 1 | 0.778 | 0.848 | 24.674 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | ASP | -1 | -0.779 | -0.870 | 23.261 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | THR | 0 | 0.021 | 0.000 | 21.204 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLN | 0 | -0.070 | -0.022 | 22.802 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | ALA | 0 | 0.007 | 0.009 | 26.255 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | ALA | 0 | 0.035 | 0.017 | 21.349 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ARG | 0 | 0.046 | 0.035 | 22.216 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ASP | -1 | -0.935 | -0.959 | 24.563 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ALA | 0 | 0.008 | -0.005 | 24.964 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ASP | -1 | -0.784 | -0.870 | 21.857 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | GLU | -1 | -0.861 | -0.922 | 24.404 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | TYR | 0 | -0.030 | -0.037 | 27.387 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | -0.001 | 0.000 | 24.924 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | ARG | 1 | 0.708 | 0.824 | 23.499 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | SER | 0 | -0.081 | -0.037 | 27.662 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | ILE | 0 | -0.036 | -0.008 | 30.317 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | GLU | -1 | -0.856 | -0.921 | 32.302 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | GLY | 0 | -0.049 | -0.032 | 34.991 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ALA | 0 | -0.015 | -0.010 | 30.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | HIS | 0 | -0.034 | -0.018 | 27.839 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | VAL | 0 | 0.038 | 0.019 | 23.191 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | ALA | 0 | -0.028 | -0.011 | 20.367 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | ARG | 1 | 0.859 | 0.910 | 17.625 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | LEU | 0 | 0.003 | 0.001 | 14.924 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | PRO | 0 | -0.011 | 0.004 | 9.324 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | LEU | 0 | -0.004 | -0.007 | 10.530 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | GLY | 0 | 0.032 | 0.018 | 12.642 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | ALA | 0 | 0.024 | 0.019 | 11.400 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | GLY | 0 | -0.022 | -0.019 | 13.166 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | LEU | 0 | -0.030 | -0.007 | 14.510 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | THR | 0 | 0.014 | 0.002 | 17.070 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | VAL | 0 | -0.037 | -0.018 | 20.202 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | VAL | 0 | 0.032 | 0.017 | 22.874 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | THR | 0 | -0.025 | -0.014 | 26.359 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | LYS | 1 | 0.879 | 0.936 | 29.148 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | ALA | 0 | 0.030 | 0.030 | 32.900 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | LEU | 0 | 0.017 | -0.001 | 33.888 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | GLU | -1 | -0.950 | -0.979 | 36.653 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | HIS | 0 | -0.032 | -0.021 | 33.988 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | HIS | 0 | -0.005 | 0.006 | 39.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | HIS | 0 | -0.012 | 0.007 | 37.832 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |