![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 53YZZ
Calculation Name: 1TC5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1TC5
Chain ID: A
UniProt ID: P84066
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 187 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2005905.970627 |
---|---|
FMO2-HF: Nuclear repulsion | 1931983.444028 |
FMO2-HF: Total energy | -73922.526599 |
FMO2-MP2: Total energy | -74135.556032 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018801/ligand_interaction/ligand_F018801.png)
Ligand Interaction
![ligand interaction](./Kdata/F018801/ligand_interaction/ligand_interaction_F018801.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:8:HIS)
Summations of interaction energy for
fragment #1(A:8:HIS)
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. |
-15.922 | -13.166 | 9.707 | -6.083 | -6.38 | -0.044 |
Interaction energy analysis for fragmet #1(A:8:HIS)
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 | 10 | THR | 0 | -0.050 | -0.004 | 2.644 | -0.428 | 2.548 | 0.086 | -1.436 | -1.626 | 0.004 |
4 | A | 11 | ILE | 0 | 0.011 | -0.001 | 4.875 | 0.829 | 0.973 | -0.001 | -0.015 | -0.127 | 0.000 |
5 | A | 12 | ARG | 1 | 0.784 | 0.851 | 8.592 | 2.580 | 2.580 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | VAL | 0 | 0.003 | -0.008 | 10.300 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | MET | 0 | -0.024 | -0.014 | 13.585 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | LEU | 0 | -0.020 | 0.005 | 15.994 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | GLN | 0 | -0.008 | -0.024 | 18.940 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | ALA | 0 | 0.043 | 0.035 | 22.584 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | MET | 0 | -0.009 | 0.019 | 25.646 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | ASP | -1 | -0.775 | -0.904 | 28.157 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLN | 0 | -0.004 | -0.013 | 31.911 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | GLY | 0 | 0.041 | 0.017 | 30.417 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | HIS | 0 | -0.018 | -0.008 | 31.501 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | LEU | 0 | -0.002 | 0.005 | 25.612 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | LEU | 0 | -0.060 | -0.010 | 29.981 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | VAL | 0 | -0.043 | -0.018 | 28.438 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | ASN | 0 | 0.053 | 0.029 | 30.580 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | ASN | 0 | 0.019 | 0.013 | 30.112 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | VAL | 0 | -0.032 | -0.004 | 32.538 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ASP | -1 | -0.864 | -0.932 | 36.090 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | LYS | 1 | 0.888 | 0.950 | 32.872 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | TYR | 0 | -0.008 | -0.014 | 32.887 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | VAL | 0 | -0.012 | 0.006 | 30.180 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | ARG | 1 | 0.834 | 0.903 | 32.235 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | -0.010 | 0.005 | 29.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | GLY | 0 | 0.026 | 0.006 | 31.690 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ARG | 1 | 0.783 | 0.905 | 30.577 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | GLY | 0 | 0.058 | 0.020 | 27.688 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | VAL | 0 | -0.032 | -0.013 | 21.012 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | MET | 0 | 0.000 | 0.022 | 23.016 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | VAL | 0 | -0.015 | -0.021 | 17.698 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | TYR | 0 | 0.020 | 0.005 | 18.319 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | ILE | 0 | 0.013 | 0.007 | 13.659 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | ALA | 0 | -0.043 | -0.013 | 12.299 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | PHE | 0 | 0.048 | 0.020 | 9.697 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | LEU | 0 | -0.023 | -0.009 | 6.616 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | SER | 0 | -0.001 | -0.006 | 5.003 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | ASP | -1 | -0.760 | -0.866 | 1.900 | -18.818 | -20.700 | 8.496 | -3.772 | -2.843 | -0.047 |
41 | A | 48 | ARG | 1 | 0.779 | 0.875 | 4.834 | 3.339 | 3.385 | -0.001 | -0.004 | -0.040 | 0.000 |
42 | A | 49 | ASP | -1 | -0.858 | -0.915 | 6.012 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | SER | 0 | -0.109 | -0.064 | 2.493 | 0.248 | 0.913 | 1.100 | -0.568 | -1.197 | 0.001 |
44 | A | 51 | DAL | 0 | 0.041 | 0.010 | 3.264 | -1.608 | -1.138 | 0.025 | -0.160 | -0.336 | -0.001 |
45 | A | 52 | PRO | 0 | -0.009 | -0.017 | 3.876 | -1.504 | -1.244 | 0.003 | -0.123 | -0.140 | -0.001 |
46 | A | 53 | ILE | 0 | -0.001 | -0.008 | 6.286 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | THR | 0 | 0.024 | 0.014 | 7.447 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | ASP | -1 | -0.728 | -0.845 | 10.008 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | GLU | -1 | -0.781 | -0.891 | 11.780 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | ALA | 0 | -0.013 | 0.007 | 7.372 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | LEU | 0 | -0.014 | -0.009 | 9.337 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | ARG | 1 | 0.824 | 0.889 | 12.047 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | HIS | 0 | 0.024 | 0.019 | 9.024 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | ALA | 0 | -0.008 | -0.002 | 10.702 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | VAL | 0 | -0.014 | -0.007 | 12.532 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | GLY | 0 | 0.063 | 0.027 | 15.648 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | VAL | 0 | -0.049 | -0.024 | 11.718 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | LEU | 0 | -0.038 | -0.004 | 15.032 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | LEU | 0 | -0.015 | -0.006 | 17.243 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | HIS | 0 | -0.022 | -0.023 | 17.855 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | THR | 0 | -0.076 | -0.053 | 16.480 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | LYS | 1 | 0.787 | 0.874 | 19.137 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | ILE | 0 | -0.046 | -0.017 | 17.730 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | PHE | 0 | -0.043 | -0.026 | 20.774 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | THR | 0 | 0.035 | 0.010 | 24.584 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | HIS | 0 | 0.007 | 0.007 | 26.638 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | PHE | 0 | 0.010 | -0.009 | 24.354 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | SER | 0 | -0.008 | -0.018 | 30.509 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | PRO | 0 | -0.021 | -0.007 | 33.553 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | GLU | -1 | -0.762 | -0.879 | 36.094 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | LYS | 1 | 0.794 | 0.897 | 33.224 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | MET | 0 | 0.018 | 0.016 | 37.014 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | ILE | 0 | -0.004 | -0.009 | 34.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | ASN | 0 | -0.048 | -0.024 | 31.706 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | GLN | 0 | 0.003 | -0.001 | 28.923 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | PRO | 0 | -0.007 | -0.011 | 23.843 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | GLN | 0 | -0.013 | -0.007 | 25.708 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | SER | 0 | 0.032 | 0.022 | 22.409 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | LEU | 0 | 0.043 | 0.004 | 21.521 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | GLU | -1 | -0.885 | -0.909 | 23.551 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | GLU | -1 | -0.744 | -0.843 | 25.420 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | CYS | 0 | -0.047 | -0.008 | 27.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | PRO | 0 | 0.067 | 0.029 | 29.011 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | GLU | -1 | -0.795 | -0.870 | 30.036 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | MET | 0 | -0.056 | 0.009 | 28.011 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | ASP | -1 | -0.691 | -0.824 | 28.483 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | ILE | 0 | -0.035 | -0.020 | 22.396 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | LEU | 0 | 0.000 | 0.006 | 24.512 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | ILE | 0 | 0.013 | 0.009 | 19.389 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | VAL | 0 | 0.020 | 0.001 | 20.684 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | PRO | 0 | -0.023 | 0.009 | 18.454 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | GLN | 0 | -0.020 | -0.031 | 17.462 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ALA | 0 | 0.056 | 0.022 | 14.651 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | SER | 0 | 0.013 | 0.012 | 14.723 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | LEU | 0 | 0.039 | 0.013 | 14.062 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | GLY | 0 | 0.025 | 0.010 | 11.675 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | GLY | 0 | -0.024 | -0.007 | 12.503 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | LYS | 1 | 0.879 | 0.934 | 10.276 | 2.368 | 2.368 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | VAL | 0 | 0.043 | 0.021 | 16.015 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | LYS | 1 | 0.919 | 0.952 | 18.770 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | GLY | 0 | 0.021 | 0.021 | 20.886 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | ARG | 1 | 0.965 | 0.980 | 24.334 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | SER | 0 | -0.008 | -0.002 | 23.517 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | VAL | 0 | 0.036 | 0.021 | 18.877 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | GLN | 0 | -0.048 | -0.019 | 13.497 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | PHE | 0 | 0.081 | 0.026 | 14.979 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | HIS | 0 | 0.024 | 0.007 | 12.601 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | GLN | 0 | 0.025 | 0.015 | 9.096 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | LEU | 0 | -0.008 | 0.015 | 9.057 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | VAL | 0 | 0.024 | 0.031 | 9.003 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | ALA | 0 | 0.016 | 0.006 | 11.407 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | LYS | 1 | 0.876 | 0.908 | 14.660 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | ASP | -1 | -0.793 | -0.889 | 17.585 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | VAL | 0 | 0.030 | 0.025 | 11.115 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | GLY | 0 | 0.011 | -0.001 | 14.100 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | ALA | 0 | -0.020 | -0.010 | 14.948 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | ALA | 0 | 0.019 | 0.009 | 15.904 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | LEU | 0 | -0.012 | -0.009 | 10.447 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | TYR | 0 | -0.008 | -0.028 | 14.580 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ASP | -1 | -0.846 | -0.911 | 17.153 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | ARG | 1 | 0.855 | 0.919 | 16.030 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | PHE | 0 | 0.014 | -0.005 | 14.102 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | CYS | 0 | -0.031 | -0.024 | 16.781 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | HIS | 0 | -0.040 | -0.032 | 20.339 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | PHE | 0 | -0.049 | -0.023 | 15.337 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | VAL | 0 | 0.003 | 0.003 | 18.866 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | ARG | 1 | 0.828 | 0.896 | 21.233 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | VAL | 0 | 0.020 | 0.012 | 22.918 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | ALA | 0 | -0.042 | -0.015 | 21.482 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | ARG | 1 | 0.748 | 0.851 | 23.589 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | GLY | 0 | 0.000 | 0.010 | 26.659 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | VAL | 0 | -0.029 | -0.013 | 27.804 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | ASP | -1 | -0.747 | -0.841 | 29.373 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLU | -1 | -0.783 | -0.889 | 25.543 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | SER | 0 | -0.078 | -0.057 | 30.262 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | ARG | 1 | 0.915 | 0.948 | 33.778 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | VAL | 0 | -0.025 | 0.016 | 29.757 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | ASP | -1 | -0.763 | -0.893 | 31.741 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | ALA | 0 | -0.019 | -0.020 | 27.958 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | ASN | 0 | -0.077 | -0.050 | 27.128 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | GLY | 0 | 0.045 | 0.032 | 28.683 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | ALA | 0 | -0.020 | -0.013 | 29.420 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | PRO | 0 | 0.001 | -0.005 | 33.134 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | ARG | 1 | 0.799 | 0.885 | 31.800 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | SER | 0 | -0.033 | -0.030 | 37.156 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | GLU | -1 | -0.884 | -0.952 | 40.482 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | GLY | 0 | -0.014 | -0.010 | 41.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | ASP | -1 | -0.883 | -0.905 | 40.198 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | ALA | 0 | -0.066 | -0.026 | 38.357 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | PRO | 0 | -0.037 | -0.025 | 36.023 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | LYS | 1 | 0.856 | 0.932 | 39.233 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | ALA | 0 | 0.043 | 0.029 | 39.445 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | GLU | -1 | -0.761 | -0.880 | 39.342 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | GLY | 0 | 0.027 | 0.015 | 41.372 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | TRP | 0 | -0.011 | -0.018 | 36.528 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | ILE | 0 | -0.032 | -0.012 | 35.478 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | LYS | 1 | 0.886 | 0.943 | 36.722 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | TYR | 0 | -0.040 | -0.005 | 32.394 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | ASN | 0 | -0.077 | -0.061 | 32.990 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | SER | 0 | 0.035 | 0.002 | 30.371 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ARG | 1 | 0.776 | 0.883 | 29.608 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | VAL | 0 | 0.013 | -0.005 | 23.715 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | ILE | 0 | -0.008 | 0.009 | 26.713 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | SER | 0 | -0.007 | -0.005 | 23.431 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | GLY | 0 | 0.051 | 0.022 | 24.278 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | THR | 0 | 0.004 | 0.004 | 24.212 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | PHE | 0 | 0.041 | 0.018 | 18.028 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | GLY | 0 | -0.022 | -0.014 | 22.564 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | ASN | 0 | -0.044 | -0.013 | 24.131 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | ARG | 1 | 0.898 | 0.936 | 25.678 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | GLN | 0 | 0.014 | -0.003 | 23.358 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | GLY | 0 | -0.017 | -0.005 | 26.811 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | LEU | 0 | -0.007 | -0.011 | 26.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | ARG | 1 | 0.814 | 0.903 | 29.946 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | PHE | 0 | -0.004 | -0.018 | 26.399 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | GLU | -1 | -0.897 | -0.941 | 30.583 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | SER | 0 | -0.037 | -0.062 | 28.255 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | GLU | -1 | -0.876 | -0.926 | 31.133 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | GLY | 0 | 0.014 | -0.005 | 29.624 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | PRO | 0 | -0.040 | -0.011 | 25.456 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | PHE | 0 | 0.024 | 0.017 | 23.048 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | THR | 0 | 0.024 | 0.015 | 19.246 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | HIS | 1 | 0.866 | 0.949 | 16.710 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | MET | 0 | -0.045 | -0.020 | 10.422 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | PHE | 0 | 0.012 | 0.005 | 10.907 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | ASP | -1 | -0.752 | -0.833 | 5.707 | -3.169 | -3.169 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | ILE | 0 | 0.012 | 0.007 | 5.249 | 0.031 | 0.108 | -0.001 | -0.005 | -0.071 | 0.000 |