![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QVR1Y
Calculation Name: 1Y6N-R-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1Y6N
Chain ID: R
UniProt ID: Q13651
Base Structure: X-ray
Registration Date: 2023-09-24
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 | OptH |
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 | 200 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2165511.880936 |
---|---|
FMO2-HF: Nuclear repulsion | 2084899.231133 |
FMO2-HF: Total energy | -80612.649803 |
FMO2-MP2: Total energy | -80849.044226 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F038229/ligand_interaction/ligand_F038229.png)
Ligand Interaction
![ligand interaction](./Kdata/F038229/ligand_interaction/ligand_interaction_F038229.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(R:2:GLY)
Summations of interaction energy for
fragment #1(R:2:GLY)
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. |
0.235 | 1.204 | -0.004 | -0.357 | -0.608 | 0.001 |
Interaction energy analysis for fragmet #1(R:2:GLY)
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 | R | 4 | GLU | -1 | -0.927 | -0.961 | 3.803 | 0.132 | 0.921 | -0.002 | -0.309 | -0.478 | 0.001 |
4 | R | 5 | LEU | 0 | -0.056 | -0.016 | 4.286 | 0.623 | 0.703 | -0.001 | -0.021 | -0.058 | 0.000 |
5 | R | 6 | PRO | 0 | 0.038 | 0.002 | 5.473 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | R | 7 | SER | 0 | 0.057 | 0.028 | 8.010 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | R | 8 | PRO | 0 | -0.010 | -0.003 | 11.784 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | R | 9 | PRO | 0 | -0.049 | 0.008 | 13.646 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | R | 10 | SER | 0 | -0.005 | -0.005 | 15.619 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | R | 11 | VAL | 0 | 0.028 | -0.004 | 19.072 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | R | 12 | TRP | 0 | -0.106 | -0.068 | 21.276 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | R | 13 | PHE | 0 | 0.061 | 0.016 | 25.299 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | R | 14 | GLU | -1 | -0.884 | -0.919 | 28.309 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | R | 15 | ALA | 0 | -0.026 | -0.004 | 31.047 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | R | 16 | GLU | -1 | -0.880 | -0.921 | 34.237 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | R | 17 | PHE | 0 | -0.024 | -0.038 | 37.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | R | 18 | PHE | 0 | -0.030 | -0.020 | 38.568 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | R | 19 | HIS | 0 | 0.015 | 0.010 | 34.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | R | 20 | HIS | 0 | -0.001 | -0.031 | 32.998 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | R | 21 | ILE | 0 | 0.030 | 0.027 | 28.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | R | 22 | LEU | 0 | -0.065 | -0.023 | 23.634 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | R | 23 | HIS | 0 | 0.068 | 0.015 | 24.233 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | R | 24 | TRP | 0 | -0.024 | -0.015 | 17.923 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | R | 25 | THR | 0 | -0.022 | 0.008 | 16.837 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | R | 26 | PRO | 0 | 0.028 | 0.004 | 15.331 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | R | 27 | ILE | 0 | 0.002 | 0.012 | 9.148 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | R | 28 | PRO | 0 | -0.014 | -0.015 | 8.496 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | R | 29 | GLN | 0 | -0.026 | -0.032 | 7.142 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | R | 30 | GLN | 0 | -0.016 | 0.011 | 9.309 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | R | 31 | SER | 0 | 0.019 | 0.026 | 10.128 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | R | 32 | GLU | -1 | -0.879 | -0.969 | 11.979 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | R | 33 | SER | 0 | -0.101 | -0.055 | 12.569 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | R | 34 | THR | 0 | -0.027 | 0.013 | 11.538 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | R | 35 | CYS | 0 | -0.091 | -0.050 | 13.998 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | R | 36 | TYR | 0 | -0.013 | -0.020 | 14.398 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | R | 37 | GLU | -1 | -0.776 | -0.859 | 17.844 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | R | 38 | VAL | 0 | 0.003 | 0.000 | 19.876 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | R | 39 | ALA | 0 | -0.004 | -0.003 | 22.632 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | R | 40 | LEU | 0 | -0.006 | -0.019 | 24.553 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | R | 41 | LEU | 0 | -0.008 | 0.004 | 27.717 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | R | 42 | ARG | 1 | 0.890 | 0.932 | 29.480 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | R | 43 | TYR | 0 | -0.017 | -0.032 | 32.597 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | R | 44 | GLY | 0 | -0.015 | -0.007 | 34.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | R | 45 | ILE | 0 | 0.020 | 0.008 | 33.898 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | R | 46 | GLU | -1 | -0.946 | -0.958 | 31.175 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | R | 47 | SER | 0 | -0.022 | -0.049 | 29.454 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | R | 48 | TRP | 0 | -0.048 | 0.004 | 25.009 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | R | 49 | ASN | 0 | 0.006 | 0.009 | 27.577 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | R | 50 | SER | 0 | -0.007 | -0.001 | 23.231 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | R | 51 | ILE | 0 | -0.050 | -0.028 | 25.503 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | R | 52 | SER | 0 | 0.015 | 0.003 | 23.928 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | R | 53 | GLN | 0 | 0.040 | 0.014 | 22.350 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | R | 55 | SER | 0 | 0.006 | 0.009 | 20.424 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | R | 56 | GLN | 0 | 0.000 | 0.001 | 18.824 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | R | 57 | THR | 0 | -0.017 | -0.023 | 20.757 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | R | 58 | LEU | 0 | 0.012 | -0.008 | 18.370 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | R | 59 | SER | 0 | 0.016 | 0.009 | 21.684 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | R | 60 | TYR | 0 | 0.013 | 0.013 | 24.690 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | R | 61 | ASP | -1 | -0.804 | -0.887 | 26.821 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | R | 62 | LEU | 0 | -0.002 | -0.002 | 27.040 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | R | 63 | THR | 0 | 0.008 | 0.025 | 31.006 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | R | 64 | ALA | 0 | -0.010 | -0.004 | 34.387 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | R | 65 | VAL | 0 | -0.004 | 0.001 | 30.891 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | R | 66 | THR | 0 | -0.054 | -0.049 | 32.276 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | R | 67 | LEU | 0 | -0.015 | -0.009 | 35.244 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | R | 68 | ASP | -1 | -0.766 | -0.859 | 38.390 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | R | 69 | LEU | 0 | -0.071 | -0.022 | 35.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | R | 70 | TYR | 0 | -0.044 | -0.048 | 38.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | R | 71 | HIS | 0 | -0.021 | -0.011 | 41.723 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | R | 72 | SER | 0 | -0.072 | -0.014 | 38.376 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | R | 73 | ASN | 0 | -0.014 | -0.013 | 38.146 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | R | 74 | GLY | 0 | 0.036 | 0.004 | 35.190 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | R | 75 | TYR | 0 | 0.027 | -0.009 | 31.003 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | R | 76 | ARG | 1 | 0.797 | 0.903 | 26.735 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | R | 77 | ALA | 0 | 0.049 | 0.037 | 25.602 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | R | 78 | ARG | 1 | 0.883 | 0.959 | 20.860 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | R | 79 | VAL | 0 | 0.024 | 0.015 | 17.732 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | R | 80 | ARG | 1 | 0.883 | 0.936 | 14.865 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | R | 81 | ALA | 0 | 0.014 | 0.017 | 11.721 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | R | 82 | VAL | 0 | -0.007 | -0.019 | 13.047 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | R | 83 | ASP | -1 | -0.805 | -0.906 | 9.985 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | R | 84 | GLY | 0 | 0.013 | 0.015 | 11.377 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | R | 85 | SER | 0 | -0.059 | -0.037 | 12.925 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | R | 86 | ARG | 1 | 0.930 | 0.984 | 4.241 | -0.911 | -0.811 | -0.001 | -0.027 | -0.072 | 0.000 |
85 | R | 87 | HIS | 0 | 0.031 | -0.006 | 11.506 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | R | 88 | SER | 0 | -0.010 | 0.029 | 10.174 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | R | 89 | GLN | 0 | -0.001 | -0.010 | 11.198 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | R | 90 | TRP | 0 | -0.053 | -0.034 | 13.590 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | R | 91 | THR | 0 | 0.004 | -0.007 | 15.747 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | R | 92 | VAL | 0 | -0.030 | -0.036 | 17.962 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | R | 93 | THR | 0 | 0.022 | 0.021 | 21.749 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | R | 94 | ASN | 0 | 0.041 | 0.012 | 23.119 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | R | 95 | THR | 0 | -0.074 | -0.056 | 25.406 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | R | 96 | ARG | 1 | 0.856 | 0.923 | 28.612 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | R | 97 | PHE | 0 | 0.028 | 0.032 | 30.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | R | 98 | SER | 0 | 0.056 | 0.007 | 32.149 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | R | 99 | VAL | 0 | 0.049 | 0.015 | 35.937 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | R | 100 | ASP | -1 | -0.897 | -0.947 | 37.243 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | R | 101 | GLU | -1 | -0.896 | -0.913 | 31.522 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | R | 102 | VAL | 0 | -0.047 | 0.007 | 34.778 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | R | 103 | THR | 0 | -0.023 | -0.015 | 35.910 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | R | 104 | LEU | 0 | 0.002 | 0.015 | 38.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | R | 105 | THR | 0 | 0.039 | 0.010 | 40.442 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | R | 106 | VAL | 0 | -0.009 | -0.007 | 43.439 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | R | 107 | GLY | 0 | 0.013 | -0.008 | 45.895 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | R | 108 | SER | 0 | -0.094 | -0.060 | 47.508 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | R | 109 | VAL | 0 | 0.022 | 0.010 | 49.730 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | R | 110 | ASN | 0 | 0.038 | 0.027 | 52.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | R | 111 | LEU | 0 | 0.026 | 0.015 | 55.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | R | 112 | GLU | -1 | -0.827 | -0.904 | 58.896 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | R | 113 | ILE | 0 | 0.033 | 0.018 | 62.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | R | 114 | HIS | 0 | -0.030 | -0.030 | 65.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | R | 115 | ASN | 0 | -0.038 | -0.021 | 68.475 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | R | 116 | GLY | 0 | 0.059 | 0.032 | 70.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | R | 117 | PHE | 0 | -0.066 | -0.040 | 65.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | R | 118 | ILE | 0 | 0.027 | 0.035 | 60.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | R | 119 | LEU | 0 | -0.032 | -0.020 | 62.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | R | 120 | GLY | 0 | 0.020 | 0.010 | 57.978 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | R | 121 | LYS | 1 | 0.826 | 0.903 | 57.280 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | R | 122 | ILE | 0 | -0.009 | -0.006 | 51.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | R | 123 | GLN | 0 | -0.061 | -0.013 | 51.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | R | 124 | LEU | 0 | 0.003 | 0.020 | 48.575 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | R | 125 | PRO | 0 | -0.031 | -0.007 | 44.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | R | 126 | ARG | 1 | 0.896 | 0.942 | 46.308 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | R | 127 | PRO | 0 | 0.004 | 0.020 | 41.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | R | 128 | LYS | 1 | 0.991 | 0.966 | 39.905 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | R | 129 | MET | 0 | -0.030 | -0.022 | 36.920 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | R | 130 | ALA | 0 | 0.003 | 0.031 | 42.216 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | R | 131 | PRO | 0 | 0.017 | 0.017 | 42.822 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | R | 132 | ALA | 0 | 0.003 | 0.006 | 45.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | R | 133 | GLN | 0 | -0.024 | -0.022 | 48.489 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | R | 134 | ASP | -1 | -0.810 | -0.890 | 44.998 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | R | 135 | THR | 0 | 0.027 | 0.023 | 46.927 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | R | 136 | TYR | 0 | 0.050 | 0.008 | 44.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | R | 137 | GLU | -1 | -0.793 | -0.929 | 48.002 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | R | 138 | SER | 0 | -0.100 | -0.029 | 49.931 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | R | 139 | ILE | 0 | -0.017 | 0.013 | 44.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | R | 140 | PHE | 0 | -0.037 | -0.028 | 42.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | R | 141 | SER | 0 | 0.074 | 0.035 | 48.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | R | 142 | HIS | 0 | -0.043 | -0.025 | 51.686 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | R | 143 | PHE | 0 | -0.007 | -0.022 | 51.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | R | 144 | ARG | 1 | 0.814 | 0.916 | 50.061 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | R | 145 | GLU | -1 | -0.947 | -0.980 | 50.392 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | R | 146 | TYR | 0 | -0.050 | -0.109 | 49.675 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | R | 147 | GLU | -1 | -0.975 | -0.974 | 48.773 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | R | 148 | ILE | 0 | -0.010 | -0.028 | 50.324 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | R | 149 | ALA | 0 | 0.032 | 0.024 | 50.218 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | R | 150 | ILE | 0 | -0.016 | -0.011 | 52.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | R | 151 | ARG | 1 | 0.874 | 0.935 | 51.232 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | R | 152 | LYS | 1 | 0.933 | 0.975 | 55.166 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | R | 153 | VAL | 0 | 0.004 | 0.017 | 55.260 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | R | 154 | PRO | 0 | 0.058 | -0.001 | 58.405 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | R | 155 | GLY | 0 | -0.014 | 0.003 | 57.966 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | R | 156 | GLN | 0 | 0.002 | 0.002 | 54.875 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | R | 157 | PHE | 0 | 0.014 | 0.006 | 46.785 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | R | 158 | THR | 0 | -0.040 | -0.014 | 51.162 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | R | 159 | PHE | 0 | 0.033 | -0.001 | 49.091 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | R | 160 | THR | 0 | -0.061 | -0.012 | 53.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | R | 161 | HIS | 0 | 0.035 | 0.009 | 49.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | R | 162 | LYS | 1 | 0.886 | 0.949 | 54.212 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | R | 163 | LYS | 1 | 0.938 | 0.986 | 50.146 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | R | 164 | VAL | 0 | -0.056 | -0.037 | 54.482 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | R | 165 | LYS | 1 | 0.932 | 0.963 | 54.571 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | R | 166 | HIS | 0 | 0.042 | 0.033 | 56.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | R | 167 | GLU | -1 | -0.714 | -0.779 | 53.325 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | R | 168 | GLN | 0 | 0.036 | 0.012 | 55.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | R | 169 | PHE | 0 | -0.021 | 0.009 | 55.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | R | 170 | SER | 0 | 0.050 | 0.011 | 59.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | R | 171 | LEU | 0 | -0.066 | -0.033 | 58.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | R | 172 | LEU | 0 | 0.056 | 0.033 | 62.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | R | 173 | THR | 0 | 0.042 | 0.017 | 64.974 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | R | 174 | SER | 0 | -0.006 | -0.010 | 66.498 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | R | 175 | GLY | 0 | -0.014 | -0.005 | 67.934 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | R | 176 | GLU | -1 | -0.961 | -0.986 | 67.145 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | R | 177 | VAL | 0 | -0.072 | -0.022 | 61.837 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | R | 178 | GLY | 0 | 0.048 | 0.022 | 63.856 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | R | 179 | GLU | -1 | -0.886 | -0.973 | 57.376 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | R | 180 | PHE | 0 | -0.045 | -0.036 | 58.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | R | 181 | CYS | 0 | 0.023 | 0.015 | 52.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | R | 182 | VAL | 0 | -0.044 | -0.039 | 52.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | R | 183 | GLN | 0 | -0.037 | -0.029 | 46.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | R | 184 | VAL | 0 | 0.016 | -0.018 | 48.480 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | R | 185 | LYS | 1 | 0.961 | 0.991 | 43.096 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | R | 186 | PRO | 0 | 0.002 | 0.012 | 44.976 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | R | 187 | SER | 0 | 0.004 | -0.016 | 45.391 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | R | 188 | VAL | 0 | 0.039 | 0.010 | 46.415 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | R | 189 | ALA | 0 | -0.007 | 0.006 | 47.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | R | 190 | SER | 0 | -0.039 | -0.011 | 48.638 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | R | 191 | ARG | 1 | 0.921 | 0.963 | 42.628 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | R | 192 | SER | 0 | 0.036 | 0.012 | 41.015 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | R | 193 | ASN | 0 | -0.058 | -0.036 | 39.791 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | R | 194 | LYS | 1 | 0.949 | 0.997 | 35.367 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | R | 195 | GLY | 0 | 0.017 | -0.005 | 40.020 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | R | 196 | MET | 0 | -0.066 | -0.045 | 36.821 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | R | 197 | TRP | 0 | -0.021 | -0.011 | 41.389 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | R | 198 | SER | 0 | 0.028 | 0.039 | 43.167 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | R | 199 | LYS | 1 | 0.980 | 0.991 | 44.862 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | R | 200 | GLU | -1 | -0.857 | -0.921 | 46.226 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | R | 201 | GLU | -1 | -0.946 | -0.956 | 49.336 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | R | 203 | ILE | 0 | -0.025 | 0.030 | 55.701 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |