![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VQRG1
Calculation Name: 1YBF-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1YBF
Chain ID: A
UniProt ID: Q7MVU1
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 246 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3228322.497232 |
---|---|
FMO2-HF: Nuclear repulsion | 3131644.492606 |
FMO2-HF: Total energy | -96678.004625 |
FMO2-MP2: Total energy | -96960.052199 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032864/ligand_interaction/ligand_F032864.png)
Ligand Interaction
![ligand interaction](./Kdata/F032864/ligand_interaction/ligand_interaction_F032864.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:5:THR)
Summations of interaction energy for
fragment #1(A:5:THR)
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. |
-26.428 | -44.879 | 54.411 | -19.865 | -16.096 | -0.064 |
Interaction energy analysis for fragmet #1(A:5:THR)
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 | 7 | GLN | 0 | -0.037 | -0.015 | 2.488 | -3.332 | -0.592 | 2.124 | -1.773 | -3.091 | 0.014 |
4 | A | 8 | GLU | -1 | -0.826 | -0.907 | 1.231 | -23.840 | -46.295 | 52.238 | -17.765 | -12.019 | -0.078 |
5 | A | 9 | ILE | 0 | -0.020 | -0.009 | 3.071 | -0.236 | 0.894 | 0.050 | -0.317 | -0.863 | 0.000 |
6 | A | 10 | VAL | 0 | -0.021 | -0.016 | 5.388 | -0.028 | 0.106 | -0.001 | -0.010 | -0.123 | 0.000 |
7 | A | 11 | GLU | -1 | -0.873 | -0.952 | 6.040 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | ASN | 0 | -0.091 | -0.031 | 8.020 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | TRP | 0 | 0.004 | -0.031 | 8.442 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | LEU | 0 | 0.055 | 0.040 | 11.419 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | PRO | 0 | -0.022 | 0.011 | 12.021 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | ARG | 1 | 0.850 | 0.933 | 12.895 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | TYR | 0 | -0.046 | -0.015 | 13.486 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | THR | 0 | 0.032 | 0.023 | 17.231 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | GLN | 0 | -0.021 | -0.027 | 18.422 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ARG | 0 | 0.040 | 0.058 | 18.913 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | GLN | 0 | 0.009 | 0.001 | 15.377 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LEU | 0 | -0.010 | -0.017 | 9.900 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | ILE | 0 | -0.055 | -0.039 | 14.510 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | ASP | -1 | -0.864 | -0.921 | 17.317 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | PHE | 0 | -0.054 | -0.020 | 16.206 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | GLU | -1 | -0.879 | -0.916 | 19.509 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | PRO | 0 | -0.076 | -0.055 | 19.541 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | TYR | 0 | -0.034 | -0.021 | 20.624 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ILE | 0 | 0.059 | 0.026 | 18.689 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | LEU | 0 | 0.040 | 0.019 | 22.123 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | LEU | 0 | -0.013 | 0.000 | 19.898 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | THR | 0 | 0.031 | 0.016 | 24.432 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | ASN | 0 | -0.072 | -0.020 | 26.405 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | PHE | 0 | 0.019 | 0.018 | 27.892 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | SER | 0 | -0.007 | -0.060 | 30.715 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | HIS | 0 | 0.034 | 0.019 | 31.689 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | TYR | 0 | -0.013 | -0.011 | 31.441 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | LEU | 0 | -0.003 | -0.001 | 27.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | HIS | 0 | 0.020 | 0.005 | 30.784 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | VAL | 0 | 0.021 | -0.002 | 34.074 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | PHE | 0 | -0.051 | -0.020 | 29.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | ALA | 0 | 0.012 | -0.004 | 31.144 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | GLU | -1 | -0.970 | -0.973 | 32.820 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | HIS | 0 | -0.062 | -0.043 | 36.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | TYR | 0 | -0.033 | -0.025 | 31.889 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | GLY | 0 | 0.004 | 0.033 | 35.350 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | VAL | 0 | -0.017 | -0.020 | 28.992 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | PRO | 0 | -0.071 | -0.017 | 28.553 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | ILE | 0 | 0.072 | 0.034 | 28.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | VAL | 0 | -0.016 | -0.003 | 22.759 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | GLY | 0 | 0.030 | 0.001 | 23.827 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | GLU | -1 | -0.932 | -0.928 | 24.769 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | HIS | 0 | -0.088 | -0.036 | 27.111 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | THR | 0 | -0.056 | -0.063 | 21.806 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | SER | 0 | -0.035 | -0.030 | 19.462 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | MET | 0 | -0.067 | -0.029 | 18.708 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | PRO | 0 | 0.021 | 0.050 | 22.342 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ASN | 0 | 0.048 | -0.008 | 21.807 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ALA | 0 | -0.018 | -0.025 | 24.550 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | SER | 0 | -0.007 | -0.017 | 24.211 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | ALA | 0 | -0.021 | -0.005 | 26.262 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | GLU | -1 | -0.876 | -0.927 | 29.410 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | GLY | 0 | -0.039 | -0.008 | 26.506 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | VAL | 0 | -0.026 | -0.031 | 25.110 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | THR | 0 | 0.038 | -0.003 | 21.814 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | LEU | 0 | -0.013 | 0.005 | 24.335 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | ILE | 0 | -0.001 | -0.005 | 18.982 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | ASN | 0 | 0.013 | 0.008 | 23.145 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | PHE | 0 | 0.010 | -0.015 | 21.201 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLY | 0 | 0.077 | 0.038 | 22.842 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | MET | 0 | -0.086 | -0.045 | 24.625 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | GLY | 0 | -0.045 | -0.028 | 24.633 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | SER | 0 | 0.070 | 0.046 | 23.072 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | ALA | 0 | 0.054 | 0.018 | 19.507 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | ASN | 0 | -0.025 | 0.007 | 18.517 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | ALA | 0 | 0.007 | -0.002 | 19.139 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | ALA | 0 | 0.015 | -0.003 | 16.479 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | THR | 0 | -0.019 | -0.036 | 14.289 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | ILE | 0 | 0.025 | 0.010 | 14.488 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | MET | 0 | -0.038 | -0.001 | 15.019 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | ASP | -1 | -0.747 | -0.874 | 11.102 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | LEU | 0 | -0.016 | -0.004 | 10.315 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | LEU | 0 | -0.039 | -0.024 | 11.327 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | TRP | 0 | -0.026 | -0.024 | 6.127 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | ALA | 0 | -0.038 | -0.024 | 8.897 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ILE | 0 | 0.011 | 0.003 | 9.817 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | HIS | 1 | 0.789 | 0.929 | 8.975 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | PRO | 0 | 0.027 | 0.027 | 13.919 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | LYS | 1 | 0.915 | 0.943 | 17.533 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | ALA | 0 | -0.019 | -0.016 | 20.496 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | VAL | 0 | 0.006 | 0.024 | 18.958 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | ILE | 0 | -0.013 | -0.001 | 22.315 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | PHE | 0 | -0.004 | -0.009 | 24.946 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | LEU | 0 | 0.002 | 0.003 | 26.634 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLY | 0 | 0.056 | 0.019 | 29.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | LYS | 1 | 0.846 | 0.936 | 31.213 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | CYS | 0 | -0.089 | -0.050 | 33.111 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | GLY | 0 | -0.046 | -0.062 | 35.448 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | GLY | 0 | 0.031 | 0.023 | 38.187 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | LEU | 0 | -0.025 | -0.002 | 37.590 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | LYS | 1 | 0.916 | 0.953 | 41.430 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | LEU | 0 | -0.049 | -0.011 | 39.589 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | GLU | -1 | -0.907 | -0.945 | 42.897 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ASN | 0 | -0.055 | -0.037 | 44.795 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | ALA | 0 | -0.018 | 0.005 | 43.962 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | LEU | 0 | -0.007 | -0.001 | 43.339 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | GLY | 0 | 0.031 | 0.024 | 42.202 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | ASP | -1 | -0.860 | -0.928 | 41.352 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | TYR | 0 | 0.021 | -0.019 | 36.110 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | LEU | 0 | -0.043 | -0.032 | 35.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | LEU | 0 | -0.021 | -0.007 | 32.620 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | PRO | 0 | -0.034 | -0.019 | 30.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ILE | 0 | 0.004 | -0.012 | 31.285 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ALA | 0 | -0.017 | -0.028 | 29.416 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ALA | 0 | -0.029 | -0.003 | 27.227 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | ILE | 0 | -0.047 | -0.020 | 28.402 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | ARG | 1 | 0.825 | 0.872 | 21.839 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | GLY | 0 | 0.006 | 0.031 | 27.192 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | GLU | -1 | -0.772 | -0.887 | 22.867 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | GLY | 0 | -0.044 | 0.007 | 23.766 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | THR | 0 | 0.024 | -0.010 | 18.352 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | SER | 0 | -0.031 | -0.047 | 18.728 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | ASN | 0 | -0.023 | -0.010 | 19.262 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ASP | -1 | -0.961 | -0.955 | 15.748 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | TYR | 0 | -0.150 | -0.102 | 13.235 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | LEU | 0 | -0.046 | -0.036 | 16.259 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | PRO | 0 | 0.047 | 0.033 | 19.078 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | GLU | -1 | -0.859 | -0.926 | 22.048 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | GLU | -1 | -0.951 | -0.984 | 25.042 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | VAL | 0 | -0.061 | -0.009 | 21.977 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | PRO | 0 | 0.006 | 0.016 | 24.562 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | SER | 0 | 0.033 | 0.021 | 24.110 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | LEU | 0 | 0.020 | -0.017 | 24.698 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | PRO | 0 | -0.012 | 0.022 | 24.557 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | SER | 0 | 0.019 | 0.004 | 23.316 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | PHE | 0 | 0.038 | 0.005 | 25.366 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | SER | 0 | 0.004 | 0.009 | 26.237 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | VAL | 0 | 0.083 | 0.046 | 24.828 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | LEU | 0 | -0.005 | 0.007 | 28.149 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | ARG | 1 | 0.950 | 0.969 | 30.668 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | ALA | 0 | 0.007 | 0.012 | 30.424 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | ILE | 0 | 0.060 | 0.015 | 28.926 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | SER | 0 | -0.049 | -0.012 | 33.021 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | SER | 0 | -0.009 | -0.019 | 35.637 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ALA | 0 | -0.006 | -0.010 | 34.825 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | ILE | 0 | -0.004 | 0.010 | 35.826 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | GLN | 0 | -0.049 | -0.020 | 39.048 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | ASN | 0 | 0.007 | 0.000 | 39.144 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | LYS | 1 | 0.913 | 0.965 | 39.321 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | GLY | 0 | -0.031 | -0.015 | 42.804 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | LYS | 1 | 0.886 | 0.956 | 41.965 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | ASP | -1 | -0.901 | -0.943 | 42.946 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | TYR | 0 | -0.025 | -0.016 | 39.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | TRP | 0 | -0.019 | 0.007 | 40.213 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | THR | 0 | -0.009 | -0.005 | 37.425 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | GLY | 0 | 0.011 | 0.001 | 36.478 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | THR | 0 | -0.016 | 0.011 | 33.247 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | VAL | 0 | 0.047 | 0.028 | 30.686 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | TYR | 0 | 0.015 | 0.007 | 31.357 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | THR | 0 | -0.010 | -0.024 | 26.524 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | THR | 0 | -0.006 | 0.001 | 28.930 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | ASN | 0 | 0.065 | 0.015 | 25.081 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | ARG | 1 | 0.753 | 0.880 | 29.281 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | ARG | 1 | 0.969 | 0.968 | 29.412 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | VAL | 0 | 0.020 | 0.012 | 34.994 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | TRP | 0 | 0.029 | -0.016 | 35.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | GLU | -1 | -0.885 | -0.918 | 39.879 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | TYR | 0 | 0.000 | -0.009 | 40.911 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | ASP | -1 | -0.851 | -0.926 | 40.402 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | GLU | -1 | -0.770 | -0.884 | 42.733 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | LYS | 1 | 0.991 | 1.010 | 40.666 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | PHE | 0 | -0.019 | -0.009 | 34.410 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | LYS | 1 | 0.870 | 0.927 | 39.847 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | ASP | -1 | -0.929 | -0.963 | 41.971 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | TYR | 0 | -0.002 | -0.007 | 33.936 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | LEU | 0 | 0.036 | 0.051 | 35.611 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | ARG | 1 | 0.918 | 0.971 | 38.612 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | SER | 0 | -0.117 | -0.092 | 39.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | THR | 0 | -0.015 | -0.014 | 35.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | HIS | 0 | -0.110 | -0.059 | 37.272 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | ALA | 0 | 0.013 | 0.025 | 35.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | SER | 0 | -0.020 | -0.035 | 37.016 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | GLY | 0 | 0.024 | -0.004 | 36.661 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | VAL | 0 | -0.009 | 0.013 | 33.882 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | ASP | -1 | -0.617 | -0.758 | 29.259 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | MET | 0 | -0.031 | -0.011 | 28.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | GLU | -1 | -0.802 | -0.922 | 24.562 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | THR | 0 | 0.011 | -0.024 | 24.507 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | ALA | 0 | -0.002 | -0.017 | 25.061 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | THR | 0 | -0.022 | -0.012 | 19.942 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | LEU | 0 | -0.004 | 0.020 | 20.164 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | MET | 0 | 0.002 | -0.007 | 20.484 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | THR | 0 | -0.024 | -0.017 | 18.889 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | VAL | 0 | 0.016 | 0.009 | 14.912 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | GLY | 0 | 0.047 | 0.026 | 15.950 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | PHE | 0 | -0.033 | -0.011 | 17.005 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 197 | ALA | 0 | 0.004 | 0.008 | 14.361 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 198 | ASN | 0 | -0.083 | -0.039 | 11.751 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 199 | LYS | 1 | 0.887 | 0.926 | 11.788 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 200 | ILE | 0 | 0.003 | 0.007 | 13.828 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 201 | PRO | 0 | -0.060 | -0.022 | 17.474 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 202 | MET | 0 | 0.005 | 0.023 | 20.991 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 203 | GLY | 0 | 0.022 | -0.010 | 23.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 204 | ALA | 0 | -0.015 | -0.016 | 26.146 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 205 | LEU | 0 | -0.005 | 0.021 | 28.579 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 206 | LEU | 0 | -0.019 | -0.020 | 30.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 207 | LEU | 0 | 0.026 | 0.014 | 33.611 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 208 | ILE | 0 | -0.006 | -0.004 | 36.717 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 209 | SER | 0 | -0.013 | -0.016 | 38.606 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 210 | ASP | -1 | -0.687 | -0.833 | 40.336 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 211 | ARG | 1 | 0.809 | 0.908 | 39.579 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 212 | PRO | 0 | 0.010 | 0.027 | 36.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 213 | MET | 0 | 0.012 | 0.003 | 33.042 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 214 | PHE | 0 | 0.007 | -0.004 | 34.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 215 | PRO | 0 | -0.025 | 0.017 | 31.728 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 216 | GLU | -1 | -0.747 | -0.849 | 31.240 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | GLY | 0 | 0.001 | -0.004 | 33.315 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | VAL | 0 | -0.063 | -0.030 | 35.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | LYS | 1 | 0.928 | 0.956 | 38.431 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 220 | THR | 0 | 0.014 | 0.009 | 42.082 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | GLU | -1 | -0.968 | -0.985 | 44.453 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 222 | GLU | -1 | -0.903 | -0.962 | 47.727 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 223 | SER | 0 | -0.012 | -0.018 | 46.617 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 224 | ASP | -1 | -0.855 | -0.902 | 46.847 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 225 | GLN | 0 | -0.075 | -0.050 | 43.123 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 226 | LEU | 0 | -0.044 | -0.018 | 45.911 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 227 | VAL | 0 | -0.078 | -0.056 | 47.775 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | THR | 0 | 0.007 | 0.002 | 44.095 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | ASP | -1 | -0.925 | -0.945 | 44.235 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | ASN | 0 | -0.047 | -0.023 | 39.953 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | PHE | 0 | 0.057 | 0.025 | 39.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | ALA | 0 | 0.000 | -0.010 | 36.361 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | GLU | -1 | -0.895 | -0.947 | 36.108 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | GLU | -1 | -0.867 | -0.945 | 37.516 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | HIS | 0 | -0.037 | -0.007 | 32.210 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | LEU | 0 | -0.014 | -0.015 | 31.096 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | MET | 0 | -0.037 | 0.004 | 33.216 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 238 | LEU | 0 | 0.002 | 0.012 | 34.787 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 239 | GLY | 0 | -0.012 | -0.012 | 31.035 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 240 | ILE | 0 | 0.016 | 0.002 | 30.143 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 241 | ASP | -1 | -0.870 | -0.938 | 31.665 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 242 | ALA | 0 | -0.027 | -0.021 | 30.975 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 243 | LEU | 0 | -0.021 | -0.023 | 25.866 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 244 | GLU | -1 | -0.865 | -0.902 | 28.984 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 245 | ILE | 0 | 0.031 | 0.014 | 31.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 246 | ILE | 0 | -0.080 | -0.030 | 25.979 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 247 | ARG | 1 | 0.812 | 0.882 | 27.484 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 248 | GLU | -1 | -0.909 | -0.951 | 28.660 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 249 | ASN | 0 | -0.164 | -0.059 | 30.985 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 250 | LYS | 1 | 0.894 | 0.949 | 23.816 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |