![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 17G9Z
Calculation Name: 3DNH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DNH
Chain ID: A
UniProt ID: A9CI98
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 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 | 240 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2822929.078498 |
---|---|
FMO2-HF: Nuclear repulsion | 2733893.362669 |
FMO2-HF: Total energy | -89035.715829 |
FMO2-MP2: Total energy | -89301.326515 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031163/ligand_interaction/ligand_F031163.png)
Ligand Interaction
![ligand interaction](./Kdata/F031163/ligand_interaction/ligand_interaction_F031163.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:4:VAL)
Summations of interaction energy for
fragment #1(A:4:VAL)
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. |
-1.048 | 0.265 | -0.01 | -0.585 | -0.717 | 0.002 |
Interaction energy analysis for fragmet #1(A:4:VAL)
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 | 6 | PRO | 0 | 0.009 | 0.012 | 3.857 | -1.711 | -0.398 | -0.010 | -0.585 | -0.717 | 0.002 |
4 | A | 7 | PRO | 0 | -0.002 | 0.000 | 6.452 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | VAL | 0 | -0.006 | -0.010 | 8.800 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | ILE | 0 | -0.033 | -0.005 | 11.712 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | THR | 0 | 0.006 | 0.003 | 12.863 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | PRO | 0 | 0.009 | 0.003 | 12.441 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ARG | 1 | 0.982 | 0.999 | 15.551 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 24 | PHE | 0 | 0.034 | 0.029 | 26.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 25 | GLU | -1 | -0.769 | -0.878 | 26.224 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 26 | ALA | 0 | 0.006 | 0.009 | 23.767 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 27 | VAL | 0 | 0.048 | 0.020 | 22.199 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 28 | ARG | 1 | 0.843 | 0.893 | 24.764 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 29 | VAL | 0 | -0.028 | -0.009 | 28.431 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 30 | ALA | 0 | 0.007 | 0.006 | 24.072 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 31 | ARG | 1 | 0.819 | 0.900 | 24.906 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 32 | ASP | -1 | -0.723 | -0.833 | 27.078 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 33 | VAL | 0 | -0.050 | -0.006 | 27.931 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 34 | LEU | 0 | -0.020 | 0.006 | 23.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 35 | HIS | 1 | 0.898 | 0.933 | 27.358 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 36 | THR | 0 | -0.037 | -0.027 | 30.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 37 | SER | 0 | -0.021 | -0.023 | 30.115 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 38 | ARG | 1 | 0.811 | 0.895 | 31.850 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 39 | THR | 0 | -0.052 | -0.023 | 32.712 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 40 | ALA | 0 | 0.023 | 0.012 | 27.415 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 41 | ALA | 0 | 0.010 | 0.018 | 27.998 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 42 | LEU | 0 | -0.012 | -0.018 | 24.455 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 43 | ALA | 0 | 0.010 | 0.002 | 23.416 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 44 | THR | 0 | 0.017 | 0.012 | 22.017 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 45 | LEU | 0 | 0.025 | 0.007 | 17.612 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 46 | ASP | -1 | -0.758 | -0.853 | 22.019 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 47 | PRO | 0 | -0.054 | -0.022 | 21.985 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 48 | VAL | 0 | -0.032 | -0.010 | 23.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 49 | SER | 0 | -0.038 | -0.047 | 24.653 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 50 | GLY | 0 | 0.010 | 0.009 | 21.371 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 51 | TYR | 0 | -0.029 | -0.009 | 21.593 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 52 | PRO | 0 | -0.016 | -0.003 | 22.980 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 53 | TYR | 0 | 0.000 | -0.005 | 24.176 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 54 | THR | 0 | -0.003 | -0.012 | 26.242 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 55 | THR | 0 | -0.033 | -0.018 | 28.709 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 56 | ALA | 0 | 0.011 | 0.006 | 30.198 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 57 | THR | 0 | -0.025 | -0.003 | 29.148 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 58 | ASN | 0 | -0.007 | 0.008 | 31.951 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 59 | ILE | 0 | 0.034 | 0.027 | 27.314 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 60 | GLY | 0 | 0.020 | 0.028 | 30.267 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 61 | ILE | 0 | -0.017 | -0.013 | 27.279 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 62 | GLU | -1 | -0.803 | -0.861 | 25.978 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 63 | PRO | 0 | 0.025 | -0.002 | 28.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 64 | ASP | -1 | -0.737 | -0.839 | 22.912 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 65 | GLY | 0 | -0.049 | -0.026 | 24.501 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 66 | THR | 0 | -0.039 | -0.042 | 21.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 67 | PRO | 0 | -0.036 | -0.020 | 22.397 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 68 | PHE | 0 | -0.028 | -0.005 | 24.369 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 69 | PHE | 0 | -0.012 | -0.010 | 23.654 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 70 | PHE | 0 | 0.040 | 0.012 | 28.926 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 71 | ALA | 0 | -0.014 | -0.003 | 30.123 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 72 | ALA | 0 | 0.051 | 0.031 | 32.017 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 73 | GLY | 0 | 0.003 | -0.001 | 31.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 74 | LEU | 0 | 0.004 | -0.005 | 32.065 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 75 | THR | 0 | -0.063 | -0.037 | 32.300 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 76 | LEU | 0 | 0.040 | 0.016 | 30.355 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 77 | HIS | 0 | 0.082 | 0.030 | 27.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 78 | ALA | 0 | 0.003 | 0.010 | 26.802 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 79 | ARG | 1 | 0.857 | 0.905 | 27.071 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 80 | ASN | 0 | 0.017 | 0.015 | 23.908 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 81 | MET | 0 | -0.007 | 0.005 | 22.596 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 82 | GLU | -1 | -0.788 | -0.846 | 22.417 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 83 | THR | 0 | -0.073 | -0.029 | 22.452 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 84 | ASP | -1 | -0.786 | -0.890 | 17.081 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 85 | ALA | 0 | 0.028 | 0.028 | 17.666 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 86 | ARG | 1 | 0.808 | 0.886 | 13.332 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 87 | ILE | 0 | -0.021 | -0.013 | 17.591 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 88 | SER | 0 | 0.009 | 0.006 | 18.553 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 89 | VAL | 0 | 0.007 | 0.008 | 20.714 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 90 | THR | 0 | -0.057 | -0.032 | 23.000 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 91 | LEU | 0 | 0.018 | 0.029 | 25.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 92 | ALA | 0 | 0.073 | 0.023 | 27.885 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 93 | PRO | 0 | 0.017 | 0.032 | 30.881 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 94 | PHE | 0 | -0.007 | -0.039 | 30.405 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 95 | GLY | 0 | -0.026 | -0.001 | 35.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 96 | LYS | 1 | 0.821 | 0.898 | 37.934 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 97 | GLY | 0 | 0.047 | 0.027 | 39.228 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 98 | ASP | -1 | -0.860 | -0.918 | 38.255 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 99 | ALA | 0 | 0.028 | 0.015 | 33.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 100 | LEU | 0 | -0.004 | -0.013 | 32.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 101 | THR | 0 | -0.050 | -0.035 | 34.470 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 102 | LEU | 0 | -0.025 | 0.018 | 33.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 103 | PRO | 0 | 0.000 | 0.006 | 29.942 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 104 | ARG | 1 | 0.811 | 0.886 | 27.246 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 105 | LEU | 0 | 0.005 | -0.004 | 22.389 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 106 | THR | 0 | -0.020 | -0.011 | 20.349 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 107 | LEU | 0 | -0.029 | -0.017 | 19.192 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 108 | VAL | 0 | 0.035 | 0.015 | 15.271 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 109 | GLY | 0 | 0.041 | 0.012 | 14.989 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 110 | ARG | 1 | 0.814 | 0.887 | 10.664 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 111 | ALA | 0 | 0.019 | 0.013 | 17.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 112 | ASP | -1 | -0.802 | -0.863 | 18.168 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 113 | ARG | 1 | 0.813 | 0.879 | 21.173 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 114 | ILE | 0 | -0.029 | -0.010 | 24.619 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 115 | GLY | 0 | 0.044 | 0.023 | 26.950 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 116 | PRO | 0 | 0.004 | -0.022 | 28.323 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 117 | ASP | -1 | -0.876 | -0.941 | 31.340 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 118 | GLU | -1 | -0.800 | -0.866 | 27.013 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 119 | VAL | 0 | -0.025 | -0.009 | 31.378 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 120 | PRO | 0 | 0.008 | 0.005 | 33.224 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 121 | LEU | 0 | 0.032 | 0.023 | 32.315 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 122 | ALA | 0 | 0.020 | 0.008 | 30.795 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 123 | ILE | 0 | 0.028 | 0.001 | 32.704 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 124 | ALA | 0 | -0.009 | -0.001 | 35.867 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 125 | ARG | 1 | 0.926 | 0.943 | 29.440 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 126 | TYR | 0 | -0.030 | -0.023 | 31.998 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 127 | ILE | 0 | -0.031 | -0.024 | 35.383 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 128 | ALA | 0 | -0.038 | -0.010 | 38.043 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 129 | ARG | 1 | 0.852 | 0.936 | 32.038 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 130 | TYR | 0 | -0.050 | -0.047 | 33.279 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 131 | PRO | 0 | 0.029 | 0.017 | 39.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 132 | LYS | 1 | 0.973 | 0.958 | 42.371 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 133 | ALA | 0 | 0.039 | 0.020 | 38.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 134 | LYS | 1 | 0.918 | 0.965 | 40.462 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 135 | LEU | 0 | -0.001 | 0.028 | 43.203 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 136 | TYR | 0 | 0.003 | -0.022 | 37.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 137 | LEU | 0 | 0.022 | 0.009 | 35.499 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 138 | SER | 0 | -0.052 | -0.019 | 39.085 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 139 | LEU | 0 | -0.034 | -0.011 | 40.286 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 140 | PRO | 0 | 0.025 | -0.005 | 39.564 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 141 | ASP | -1 | -0.779 | -0.860 | 33.516 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 142 | THR | 0 | -0.041 | 0.000 | 34.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 143 | ARG | 1 | 0.772 | 0.879 | 28.723 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 144 | LEU | 0 | -0.002 | -0.014 | 29.802 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 145 | TYR | 0 | -0.019 | -0.026 | 24.257 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 146 | ARG | 1 | 0.823 | 0.853 | 22.113 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 147 | LEU | 0 | -0.048 | -0.024 | 18.962 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 148 | ARG | 1 | 0.843 | 0.895 | 13.165 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 149 | THR | 0 | -0.036 | -0.033 | 16.193 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 150 | GLU | -1 | -0.782 | -0.869 | 11.287 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 151 | GLY | 0 | 0.005 | -0.008 | 11.840 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 152 | VAL | 0 | -0.016 | -0.001 | 14.244 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 153 | GLN | 0 | -0.021 | -0.020 | 17.568 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 154 | ILE | 0 | 0.007 | 0.029 | 20.310 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 155 | ASN | 0 | 0.007 | -0.019 | 23.786 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 156 | GLY | 0 | 0.061 | 0.033 | 26.435 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 157 | GLY | 0 | 0.028 | 0.016 | 29.201 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 158 | PRO | 0 | -0.021 | -0.028 | 30.582 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 159 | ALA | 0 | 0.025 | 0.019 | 33.483 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 160 | ARG | 1 | 0.832 | 0.897 | 28.126 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 161 | ASN | 0 | -0.003 | 0.002 | 24.468 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 162 | ALA | 0 | 0.005 | 0.007 | 22.820 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 163 | SER | 0 | -0.010 | -0.008 | 22.080 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 164 | ASN | 0 | -0.013 | -0.005 | 15.614 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 165 | ILE | 0 | -0.003 | 0.008 | 17.955 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 166 | THR | 0 | 0.018 | 0.008 | 13.598 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 167 | PRO | 0 | -0.015 | -0.028 | 13.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 168 | ALA | 0 | -0.050 | -0.017 | 15.807 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 169 | ASP | -1 | -0.782 | -0.895 | 17.409 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 170 | LEU | 0 | -0.038 | -0.033 | 19.873 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 171 | ARG | 1 | 0.927 | 0.977 | 16.658 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 172 | THR | 0 | -0.073 | -0.036 | 22.657 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 173 | ASP | -1 | -0.823 | -0.891 | 23.337 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 174 | LEU | 0 | 0.000 | -0.021 | 24.755 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 175 | SER | 0 | -0.033 | -0.033 | 24.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 176 | GLY | 0 | -0.011 | 0.006 | 27.148 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 177 | ALA | 0 | 0.012 | 0.010 | 30.450 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 178 | GLU | -1 | -0.868 | -0.946 | 30.760 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 179 | GLU | -1 | -0.855 | -0.921 | 32.992 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 180 | LEU | 0 | -0.019 | -0.003 | 33.838 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 181 | MET | 0 | -0.036 | -0.024 | 30.946 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 182 | ALA | 0 | -0.018 | -0.001 | 34.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 183 | ALA | 0 | 0.012 | 0.017 | 37.156 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 184 | ALA | 0 | 0.025 | 0.027 | 35.999 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 185 | GLU | -1 | -0.867 | -0.938 | 36.608 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 186 | SER | 0 | -0.023 | -0.014 | 39.235 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 187 | GLU | -1 | -0.758 | -0.849 | 40.748 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 188 | ALA | 0 | 0.030 | 0.010 | 39.487 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 189 | THR | 0 | -0.072 | -0.044 | 41.641 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 190 | ARG | 1 | 0.788 | 0.852 | 44.524 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 191 | LEU | 0 | -0.005 | -0.011 | 42.576 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 192 | ASN | 0 | -0.016 | -0.008 | 42.241 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 193 | ALA | 0 | -0.021 | 0.001 | 46.401 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 194 | ILE | 0 | 0.001 | 0.017 | 48.843 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 195 | LYS | 1 | 0.958 | 0.967 | 50.335 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 196 | GLY | 0 | -0.013 | -0.017 | 50.746 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 197 | GLU | -1 | -0.784 | -0.852 | 46.738 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 198 | ALA | 0 | 0.059 | 0.038 | 44.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 199 | SER | 0 | -0.016 | -0.016 | 44.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 200 | ARG | 1 | 0.824 | 0.877 | 46.675 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 201 | LEU | 0 | 0.062 | 0.023 | 42.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 202 | ALA | 0 | 0.018 | 0.015 | 41.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 203 | VAL | 0 | -0.052 | -0.032 | 42.671 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 204 | LEU | 0 | -0.009 | 0.000 | 42.939 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 205 | ALA | 0 | -0.046 | -0.005 | 38.711 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 206 | GLY | 0 | -0.002 | 0.010 | 39.681 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 207 | ALA | 0 | -0.038 | -0.010 | 41.143 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 208 | LYS | 1 | 0.895 | 0.928 | 42.831 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 209 | THR | 0 | 0.068 | 0.027 | 45.976 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 210 | GLY | 0 | 0.044 | 0.021 | 48.073 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 211 | ARG | 1 | 0.823 | 0.904 | 48.291 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 212 | TRP | 0 | 0.000 | -0.003 | 40.176 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 213 | LYS | 1 | 0.847 | 0.918 | 42.952 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 214 | ILE | 0 | 0.032 | 0.017 | 38.915 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 215 | THR | 0 | -0.026 | -0.034 | 35.636 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 216 | SER | 0 | 0.029 | 0.018 | 32.790 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 217 | ILE | 0 | -0.038 | -0.009 | 35.078 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 218 | ASP | -1 | -0.757 | -0.839 | 30.338 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 219 | PRO | 0 | 0.083 | 0.024 | 29.775 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 220 | ASP | -1 | -0.787 | -0.871 | 28.370 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 221 | GLY | 0 | -0.004 | -0.021 | 31.965 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 222 | ILE | 0 | -0.031 | 0.003 | 34.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 223 | ASP | -1 | -0.775 | -0.848 | 32.584 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 224 | LEU | 0 | -0.021 | -0.024 | 35.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 225 | ALA | 0 | 0.035 | 0.014 | 38.096 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 226 | SER | 0 | 0.022 | 0.015 | 40.073 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 227 | ALA | 0 | -0.020 | -0.020 | 42.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 228 | SER | 0 | 0.000 | 0.003 | 42.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 229 | ASP | -1 | -0.850 | -0.904 | 39.924 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 230 | LEU | 0 | -0.022 | -0.001 | 34.520 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 231 | ALA | 0 | -0.015 | -0.013 | 37.338 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 232 | ARG | 1 | 0.789 | 0.855 | 31.089 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 233 | LEU | 0 | -0.034 | 0.003 | 35.877 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 234 | TRP | 0 | -0.047 | -0.044 | 28.592 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 235 | PHE | 0 | -0.038 | -0.015 | 35.026 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 236 | ALA | 0 | -0.011 | -0.007 | 35.966 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 237 | GLU | -1 | -0.957 | -0.974 | 35.164 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 238 | ARG | 1 | 0.771 | 0.876 | 27.956 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 239 | VAL | 0 | -0.059 | -0.021 | 33.528 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 240 | GLU | -1 | -0.811 | -0.911 | 30.969 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 241 | THR | 0 | 0.010 | -0.004 | 34.821 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 242 | LEU | 0 | 0.014 | 0.003 | 38.324 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 243 | LYS | 1 | 0.882 | 0.908 | 41.079 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 244 | GLN | 0 | 0.131 | 0.075 | 36.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 245 | PHE | 0 | 0.043 | 0.023 | 39.025 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 246 | GLU | -1 | -0.815 | -0.870 | 40.834 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 247 | LYS | 1 | 0.772 | 0.867 | 43.127 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 248 | ALA | 0 | 0.075 | 0.041 | 40.235 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 249 | LEU | 0 | 0.002 | -0.004 | 42.232 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 250 | ALA | 0 | -0.022 | -0.005 | 44.403 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 251 | GLN | 0 | 0.006 | 0.010 | 42.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 252 | LEU | 0 | -0.007 | 0.001 | 40.554 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 253 | LEU | 0 | -0.036 | 0.001 | 45.171 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 254 | LYS | 1 | 0.806 | 0.889 | 48.195 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |