![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4JNNN
Calculation Name: 3CCY-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CCY
Chain ID: A
UniProt ID: Q7W6R8
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 | 192 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2122974.671075 |
---|---|
FMO2-HF: Nuclear repulsion | 2044455.612134 |
FMO2-HF: Total energy | -78519.05894 |
FMO2-MP2: Total energy | -78744.790466 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032207/ligand_interaction/ligand_F032207.png)
Ligand Interaction
![ligand interaction](./Kdata/F032207/ligand_interaction/ligand_interaction_F032207.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:9:TYR)
Summations of interaction energy for
fragment #1(A:9:TYR)
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. |
-9.454 | 1.315 | 4.065 | -5.321 | -9.515 | -0.007 |
Interaction energy analysis for fragmet #1(A:9:TYR)
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 | 11 | ASN | 0 | -0.105 | -0.055 | 2.456 | -7.210 | -0.789 | 1.702 | -3.665 | -4.459 | -0.006 |
4 | A | 12 | ILE | 0 | 0.029 | 0.007 | 2.412 | -0.180 | 1.302 | 1.177 | -0.579 | -2.080 | 0.002 |
5 | A | 13 | ARG | 1 | 0.812 | 0.889 | 3.148 | 2.648 | 3.544 | 0.029 | -0.274 | -0.651 | 0.000 |
6 | A | 14 | ASP | -1 | -0.841 | -0.937 | 5.047 | -1.689 | -1.538 | -0.001 | -0.007 | -0.143 | 0.000 |
7 | A | 15 | THR | 0 | -0.004 | 0.009 | 7.404 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | ILE | 0 | 0.014 | 0.001 | 6.969 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | ILE | 0 | -0.025 | -0.004 | 9.267 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | GLU | -1 | -0.899 | -0.939 | 11.637 | -1.000 | -1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | ARG | 1 | 0.807 | 0.853 | 12.661 | 1.001 | 1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ALA | 0 | -0.029 | -0.013 | 14.201 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | ALA | 0 | 0.015 | -0.001 | 15.545 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | ALA | 0 | 0.024 | 0.016 | 17.455 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | MET | 0 | -0.042 | -0.014 | 17.818 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | PHE | 0 | -0.027 | -0.028 | 16.634 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | ALA | 0 | 0.018 | 0.022 | 21.350 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | ARG | 1 | 0.698 | 0.824 | 22.578 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | GLN | 0 | 0.041 | 0.021 | 22.677 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | GLY | 0 | 0.060 | 0.043 | 24.439 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | TYR | 0 | 0.032 | 0.004 | 18.415 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | SER | 0 | -0.047 | -0.048 | 22.388 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | GLU | -1 | -0.873 | -0.905 | 24.531 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | THR | 0 | 0.011 | 0.010 | 19.180 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | SER | 0 | -0.049 | -0.053 | 20.666 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ILE | 0 | 0.063 | 0.007 | 14.675 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | GLY | 0 | -0.031 | -0.021 | 16.135 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | ASP | -1 | -0.763 | -0.829 | 18.245 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | ILE | 0 | 0.042 | 0.021 | 13.201 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | ALA | 0 | -0.026 | -0.010 | 13.316 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | ARG | 1 | 0.856 | 0.906 | 14.397 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | ALA | 0 | 0.010 | 0.014 | 16.410 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | CYS | 0 | -0.059 | 0.004 | 11.059 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | GLU | -1 | -0.845 | -0.900 | 12.246 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | CYS | 0 | -0.031 | 0.008 | 10.923 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | SER | 0 | 0.029 | 0.000 | 12.881 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | LYS | 1 | 0.973 | 0.961 | 12.574 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | SER | 0 | 0.013 | -0.002 | 13.151 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ARG | 1 | 0.929 | 0.951 | 5.383 | -1.213 | -1.213 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | LEU | 0 | 0.021 | 0.021 | 7.874 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | TYR | 0 | 0.021 | 0.002 | 8.791 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | HIS | 0 | -0.067 | -0.021 | 4.520 | -0.017 | 0.128 | -0.001 | -0.016 | -0.128 | 0.000 |
43 | A | 51 | TYR | 0 | -0.016 | -0.011 | 2.656 | -1.976 | -0.302 | 1.159 | -0.780 | -2.054 | -0.003 |
44 | A | 52 | PHE | 0 | 0.027 | 0.006 | 5.710 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | ASP | -1 | -0.795 | -0.884 | 9.255 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | SER | 0 | -0.028 | -0.053 | 12.486 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | LYS | 1 | 0.812 | 0.892 | 13.742 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | GLU | -1 | -0.825 | -0.886 | 15.923 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | ALA | 0 | -0.037 | -0.008 | 11.912 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | VAL | 0 | 0.005 | 0.002 | 11.227 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | LEU | 0 | 0.007 | 0.010 | 12.666 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | ARG | 1 | 0.866 | 0.908 | 12.923 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | ASP | -1 | -0.846 | -0.880 | 9.763 | -1.275 | -1.275 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | MET | 0 | 0.011 | 0.020 | 12.729 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | LEU | 0 | -0.015 | 0.002 | 14.258 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | THR | 0 | -0.027 | -0.034 | 14.484 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | THR | 0 | -0.019 | -0.025 | 11.126 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | HIS | 0 | -0.030 | -0.008 | 14.546 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | VAL | 0 | 0.009 | -0.008 | 17.704 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | ASP | -1 | -0.781 | -0.893 | 17.415 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | SER | 0 | -0.045 | 0.002 | 16.953 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | LEU | 0 | 0.008 | -0.001 | 18.883 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | LEU | 0 | -0.036 | -0.009 | 22.099 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | GLU | -1 | -0.856 | -0.915 | 20.950 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | ARG | 1 | 0.819 | 0.868 | 21.324 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | CYS | 0 | -0.048 | -0.027 | 24.378 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | ARG | 1 | 0.782 | 0.869 | 21.767 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | GLN | 0 | 0.003 | -0.010 | 22.815 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | VAL | 0 | -0.014 | 0.000 | 27.684 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | LEU | 0 | -0.057 | -0.030 | 30.411 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | TYR | 0 | -0.056 | -0.032 | 27.930 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | GLY | 0 | 0.030 | 0.033 | 32.535 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | SER | 0 | -0.001 | 0.005 | 33.503 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | ASN | 0 | 0.019 | 0.006 | 36.950 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | GLU | -1 | -0.830 | -0.887 | 40.036 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | PRO | 0 | 0.014 | 0.002 | 39.738 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | LYS | 1 | 0.848 | 0.902 | 39.522 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | THR | 0 | -0.042 | -0.037 | 37.721 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | ARG | 1 | 0.845 | 0.912 | 35.419 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | PHE | 0 | 0.020 | 0.006 | 34.821 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | LEU | 0 | 0.010 | 0.007 | 35.422 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | GLN | 0 | 0.011 | -0.010 | 32.574 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ILE | 0 | 0.018 | 0.018 | 30.657 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | VAL | 0 | -0.030 | -0.011 | 30.931 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | LYS | 1 | 0.779 | 0.854 | 32.055 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | LEU | 0 | -0.002 | 0.014 | 25.054 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | PHE | 0 | -0.006 | -0.014 | 27.073 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | LEU | 0 | 0.000 | 0.003 | 27.706 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLU | -1 | -0.790 | -0.849 | 24.567 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | ILE | 0 | 0.020 | 0.007 | 22.170 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | TYR | 0 | -0.063 | -0.027 | 23.620 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | ALA | 0 | -0.012 | -0.024 | 25.251 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | THR | 0 | -0.042 | -0.014 | 21.162 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | SER | 0 | -0.015 | -0.008 | 19.601 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | ARG | 1 | 0.879 | 0.953 | 20.902 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | ASP | -1 | -0.758 | -0.863 | 19.987 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | ARG | 1 | 0.968 | 0.984 | 12.222 | 1.217 | 1.217 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | HIS | 0 | 0.053 | 0.028 | 19.161 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | VAL | 0 | -0.010 | -0.008 | 22.647 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | VAL | 0 | 0.024 | 0.006 | 19.047 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | MET | 0 | -0.052 | -0.018 | 21.267 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | LEU | 0 | -0.039 | -0.014 | 22.680 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | THR | 0 | -0.081 | -0.036 | 25.037 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | CYS | 0 | -0.004 | 0.010 | 22.101 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | LEU | 0 | 0.007 | 0.018 | 22.613 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | ASP | -1 | -0.885 | -0.953 | 23.919 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | ALA | 0 | -0.019 | 0.001 | 22.760 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | LEU | 0 | -0.038 | -0.006 | 18.303 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | PRO | 0 | 0.027 | 0.007 | 20.777 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | GLU | -1 | -0.774 | -0.881 | 23.690 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | ASP | -1 | -0.824 | -0.889 | 21.745 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | GLN | 0 | 0.022 | -0.020 | 18.306 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ARG | 1 | 0.854 | 0.932 | 21.353 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | LYS | 1 | 0.871 | 0.909 | 23.829 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | ALA | 0 | -0.009 | 0.005 | 21.762 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | LEU | 0 | 0.026 | 0.012 | 18.699 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ILE | 0 | -0.006 | -0.005 | 22.763 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | ALA | 0 | -0.060 | -0.033 | 25.654 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | LYS | 1 | 0.840 | 0.911 | 20.047 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | GLN | 0 | 0.046 | 0.014 | 24.755 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | ARG | 1 | 0.914 | 0.955 | 26.968 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLU | -1 | -0.778 | -0.847 | 24.466 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | LEU | 0 | 0.031 | 0.019 | 25.967 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | ILE | 0 | -0.025 | -0.022 | 28.506 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | ALA | 0 | -0.017 | -0.007 | 31.768 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | TYR | 0 | -0.026 | -0.032 | 26.425 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | VAL | 0 | 0.021 | 0.022 | 31.755 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | ARG | 1 | 0.817 | 0.891 | 34.237 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | ASP | -1 | -0.834 | -0.906 | 36.077 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | ALA | 0 | 0.008 | 0.013 | 35.477 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | LEU | 0 | 0.009 | -0.001 | 37.500 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | LEU | 0 | -0.026 | -0.014 | 40.132 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | GLN | 0 | -0.015 | 0.000 | 37.239 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | LEU | 0 | -0.043 | -0.007 | 41.026 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | ARG | 1 | 0.820 | 0.880 | 44.289 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | PRO | 0 | 0.052 | 0.034 | 45.938 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | ASP | -1 | -0.827 | -0.888 | 46.868 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | MET | 0 | 0.004 | -0.002 | 45.982 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | ALA | 0 | -0.020 | -0.006 | 44.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | ALA | 0 | -0.016 | -0.008 | 45.616 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | ASN | 0 | 0.011 | 0.012 | 48.012 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | ARG | 1 | 0.983 | 0.971 | 40.851 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | THR | 0 | 0.016 | 0.013 | 42.983 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | LEU | 0 | 0.028 | 0.011 | 43.940 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | ALA | 0 | 0.061 | 0.039 | 42.385 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | HIS | 0 | -0.043 | -0.001 | 36.616 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | VAL | 0 | 0.028 | 0.006 | 39.814 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | ASP | -1 | -0.869 | -0.939 | 41.399 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | THR | 0 | -0.024 | -0.033 | 36.129 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | MET | 0 | -0.039 | -0.025 | 34.284 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | LEU | 0 | -0.012 | 0.002 | 37.687 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | PHE | 0 | 0.016 | 0.009 | 34.223 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | PHE | 0 | 0.017 | -0.013 | 30.429 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | GLY | 0 | -0.013 | 0.003 | 34.244 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | MET | 0 | -0.043 | -0.020 | 35.958 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | ILE | 0 | 0.013 | 0.013 | 31.503 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | ASN | 0 | -0.009 | 0.005 | 30.349 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | TRP | 0 | 0.030 | 0.016 | 31.278 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | THR | 0 | -0.005 | -0.015 | 31.405 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | TYR | 0 | -0.016 | -0.012 | 28.281 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | THR | 0 | -0.046 | -0.020 | 30.258 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | TRP | 0 | -0.013 | -0.007 | 33.063 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | TYR | 0 | -0.028 | -0.027 | 31.554 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | LYS | 1 | 0.894 | 0.948 | 30.965 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | ALA | 0 | 0.003 | 0.003 | 28.253 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | ASP | -1 | -0.888 | -0.943 | 29.066 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | GLY | 0 | 0.011 | 0.009 | 30.946 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | SER | 0 | -0.038 | -0.038 | 34.639 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | VAL | 0 | -0.019 | 0.003 | 36.533 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | SER | 0 | 0.073 | 0.058 | 33.488 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | PRO | 0 | 0.055 | 0.013 | 29.643 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | ASP | -1 | -0.827 | -0.899 | 32.662 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | ALA | 0 | 0.049 | 0.024 | 34.463 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | LEU | 0 | -0.006 | 0.002 | 34.424 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | ALA | 0 | 0.014 | 0.025 | 34.138 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | GLU | -1 | -0.834 | -0.913 | 36.231 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | ARG | 1 | 0.826 | 0.922 | 39.529 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | THR | 0 | -0.012 | -0.023 | 37.262 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | VAL | 0 | 0.001 | -0.009 | 38.146 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | GLN | 0 | 0.022 | 0.016 | 40.809 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | LEU | 0 | -0.024 | -0.019 | 42.456 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | PHE | 0 | -0.040 | -0.022 | 41.112 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | LEU | 0 | -0.045 | -0.016 | 41.529 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 192 | ASP | -1 | -0.825 | -0.886 | 45.094 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 193 | GLY | 0 | 0.046 | 0.038 | 47.301 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 194 | TYR | 0 | 0.003 | -0.023 | 47.775 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 195 | LEU | 0 | -0.035 | -0.027 | 49.653 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 196 | ASN | 0 | -0.047 | -0.015 | 51.624 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 197 | LEU | 0 | -0.053 | -0.007 | 46.338 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 198 | LEU | 0 | 0.026 | 0.013 | 50.321 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 199 | SER | 0 | -0.014 | -0.016 | 49.896 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 200 | ALA | 0 | 0.016 | 0.017 | 49.782 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |