![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6Y3QZ
Calculation Name: 4PNH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4PNH
Chain ID: A
UniProt ID: Q2T109
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 | 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 | 155 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1420512.650818 |
---|---|
FMO2-HF: Nuclear repulsion | 1362162.009086 |
FMO2-HF: Total energy | -58350.641732 |
FMO2-MP2: Total energy | -58520.213809 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032552/ligand_interaction/ligand_F032552.png)
Ligand Interaction
![ligand interaction](./Kdata/F032552/ligand_interaction/ligand_interaction_F032552.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:7:LYS)
Summations of interaction energy for
fragment #1(A:7:LYS)
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. |
-43.508 | -41.033 | 0.05 | -0.865 | -1.661 | 0.004 |
Interaction energy analysis for fragmet #1(A:7:LYS)
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 | 9 | LEU | 0 | 0.007 | 0.010 | 3.806 | -3.609 | -2.101 | -0.022 | -0.675 | -0.811 | 0.003 |
4 | A | 10 | VAL | 0 | 0.040 | 0.016 | 6.468 | 2.173 | 2.173 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 11 | VAL | 0 | -0.018 | 0.002 | 10.095 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | LEU | 0 | 0.009 | -0.001 | 12.755 | 1.061 | 1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | ASP | -1 | -0.811 | -0.898 | 15.690 | -13.662 | -13.662 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | ARG | 1 | 0.865 | 0.914 | 19.019 | 12.362 | 12.362 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | ASP | -1 | -0.852 | -0.929 | 20.378 | -11.303 | -11.303 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | GLY | 0 | -0.011 | 0.009 | 24.069 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | VAL | 0 | -0.027 | 0.045 | 19.237 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | ILE | 0 | 0.007 | -0.008 | 16.984 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ASN | 0 | -0.025 | -0.010 | 21.394 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | VAL | 0 | -0.026 | 0.001 | 24.649 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 28 | SER | 0 | 0.021 | -0.002 | 33.700 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 29 | PRO | 0 | -0.002 | -0.006 | 28.979 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 30 | ASP | -1 | -0.771 | -0.899 | 28.181 | -10.792 | -10.792 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 31 | GLU | -1 | -1.012 | -0.985 | 29.471 | -8.785 | -8.785 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 32 | TRP | 0 | -0.033 | -0.026 | 21.365 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 33 | VAL | 0 | 0.012 | -0.023 | 27.001 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 34 | ALA | 0 | 0.007 | 0.001 | 22.537 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 35 | LEU | 0 | 0.015 | 0.003 | 24.123 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 36 | PRO | 0 | 0.047 | 0.008 | 23.313 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 37 | GLY | 0 | 0.048 | 0.020 | 23.063 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 38 | SER | 0 | 0.001 | -0.013 | 20.064 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 39 | LEU | 0 | -0.024 | -0.004 | 18.398 | -0.809 | -0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 40 | GLU | -1 | -0.874 | -0.927 | 17.918 | -13.458 | -13.458 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 41 | ALA | 0 | -0.013 | -0.011 | 17.283 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 42 | ILE | 0 | 0.019 | 0.010 | 12.969 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 43 | ALA | 0 | 0.063 | 0.042 | 12.877 | -1.489 | -1.489 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 44 | ARG | 1 | 0.924 | 0.964 | 13.633 | 14.310 | 14.310 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 45 | LEU | 0 | -0.005 | 0.001 | 10.780 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 46 | ASN | 0 | 0.003 | 0.001 | 8.862 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 47 | HIS | 0 | -0.005 | 0.007 | 9.004 | -2.703 | -2.703 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 48 | ALA | 0 | -0.026 | -0.004 | 9.880 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 49 | GLY | 0 | -0.050 | -0.027 | 6.075 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 50 | TYR | 0 | -0.060 | -0.028 | 4.487 | -4.986 | -4.811 | -0.001 | -0.011 | -0.163 | 0.000 |
38 | A | 51 | ARG | 1 | 0.859 | 0.915 | 2.652 | 45.681 | 46.473 | 0.073 | -0.179 | -0.687 | 0.001 |
39 | A | 52 | VAL | 0 | 0.025 | 0.012 | 6.019 | 1.214 | 1.214 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 53 | VAL | 0 | 0.016 | 0.018 | 8.915 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 54 | VAL | 0 | -0.019 | -0.004 | 11.396 | 1.106 | 1.106 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 55 | ALA | 0 | 0.007 | -0.010 | 15.137 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 56 | THR | 0 | 0.024 | 0.007 | 17.335 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 57 | ASN | 0 | 0.019 | -0.001 | 20.814 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 58 | GLN | 0 | 0.094 | 0.031 | 23.581 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 59 | SER | 0 | -0.006 | -0.002 | 25.668 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 60 | GLY | 0 | -0.070 | -0.050 | 27.137 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 61 | ILE | 0 | 0.000 | 0.025 | 25.074 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 62 | GLY | 0 | 0.009 | -0.011 | 28.561 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 63 | ARG | 1 | 0.879 | 0.927 | 31.166 | 8.574 | 8.574 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 64 | GLY | 0 | 0.005 | 0.005 | 30.450 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 65 | LEU | 0 | 0.006 | 0.028 | 31.479 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 66 | PHE | 0 | -0.018 | -0.021 | 27.344 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 67 | ASP | -1 | -0.794 | -0.870 | 31.564 | -9.483 | -9.483 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 68 | MET | 0 | 0.049 | -0.011 | 24.928 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 69 | ALA | 0 | -0.035 | -0.005 | 27.882 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 70 | THR | 0 | 0.016 | -0.003 | 28.954 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 71 | LEU | 0 | -0.003 | -0.004 | 23.953 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 72 | ASN | 0 | -0.032 | -0.015 | 24.090 | -0.947 | -0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 73 | ALA | 0 | 0.015 | 0.022 | 24.041 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 74 | MET | 0 | 0.030 | 0.037 | 23.829 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 75 | HIS | 0 | 0.030 | 0.008 | 16.366 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 76 | LEU | 0 | -0.012 | -0.007 | 20.323 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 77 | LYS | 1 | 0.868 | 0.936 | 22.274 | 10.569 | 10.569 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 78 | MET | 0 | -0.019 | -0.003 | 18.148 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 79 | HIS | 0 | -0.022 | -0.007 | 15.274 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 80 | ARG | 1 | 0.921 | 0.945 | 18.761 | 11.528 | 11.528 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 81 | ALA | 0 | -0.021 | 0.005 | 21.095 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 82 | ALA | 0 | 0.025 | 0.012 | 16.050 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 83 | ALA | 0 | 0.011 | 0.003 | 17.691 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 84 | ALA | 0 | -0.043 | -0.008 | 18.620 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 85 | VAL | 0 | -0.028 | -0.011 | 18.211 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 86 | GLY | 0 | -0.023 | 0.001 | 17.060 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 87 | GLY | 0 | -0.011 | 0.005 | 13.986 | -0.990 | -0.990 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 88 | ARG | 1 | 0.867 | 0.909 | 9.206 | 24.933 | 24.933 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 89 | ILE | 0 | 0.006 | 0.002 | 10.939 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 90 | ASP | -1 | -0.858 | -0.931 | 8.473 | -30.082 | -30.082 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 91 | ALA | 0 | -0.020 | -0.006 | 11.603 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 92 | VAL | 0 | -0.007 | 0.005 | 13.753 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 93 | PHE | 0 | 0.003 | -0.014 | 16.508 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 94 | PHE | 0 | 0.014 | 0.005 | 20.166 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 95 | CYS | 0 | 0.045 | 0.035 | 21.948 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 112 | MET | 0 | -0.006 | -0.003 | 18.977 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 113 | MET | 0 | 0.046 | 0.029 | 15.946 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 114 | LYS | 1 | 0.953 | 0.946 | 16.711 | 11.629 | 11.629 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 115 | LEU | 0 | 0.034 | 0.030 | 17.455 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 116 | ILE | 0 | -0.041 | -0.010 | 12.548 | -0.886 | -0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 117 | ALA | 0 | 0.006 | -0.016 | 12.082 | -1.655 | -1.655 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 118 | GLU | -1 | -0.939 | -0.943 | 12.217 | -18.250 | -18.250 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 119 | ARG | 1 | 0.877 | 0.950 | 11.737 | 21.441 | 21.441 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 120 | PHE | 0 | -0.092 | -0.056 | 7.667 | -1.778 | -1.778 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 121 | GLU | -1 | -0.898 | -0.938 | 6.960 | -32.940 | -32.940 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 122 | ILE | 0 | -0.068 | -0.057 | 5.540 | -4.837 | -4.837 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 123 | ASP | -1 | -0.812 | -0.910 | 7.640 | -17.965 | -17.965 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 124 | PRO | 0 | -0.036 | -0.019 | 10.108 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 125 | ALA | 0 | 0.003 | 0.020 | 12.833 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 126 | ASP | -1 | -0.936 | -0.956 | 9.027 | -21.206 | -21.206 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 127 | THR | 0 | -0.111 | -0.061 | 9.776 | -2.126 | -2.126 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 128 | PRO | 0 | -0.043 | -0.005 | 11.092 | 1.367 | 1.367 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 129 | VAL | 0 | 0.004 | 0.004 | 13.591 | -0.992 | -0.992 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 130 | VAL | 0 | -0.018 | -0.010 | 15.795 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 131 | GLY | 0 | 0.073 | 0.028 | 18.184 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 132 | ASP | -1 | -0.751 | -0.861 | 21.435 | -10.929 | -10.929 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 133 | SER | 0 | -0.110 | -0.032 | 24.517 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 134 | LEU | 0 | 0.114 | 0.053 | 25.154 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 135 | ARG | 1 | 0.868 | 0.929 | 22.886 | 11.806 | 11.806 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 136 | ASP | -1 | -0.899 | -0.957 | 19.918 | -14.267 | -14.267 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 137 | LEU | 0 | 0.054 | 0.052 | 20.637 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 138 | GLN | 0 | 0.030 | 0.015 | 22.401 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 139 | ALA | 0 | -0.060 | -0.036 | 22.316 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 140 | GLY | 0 | 0.014 | -0.008 | 18.949 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 141 | ALA | 0 | 0.034 | 0.008 | 18.921 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 142 | ALA | 0 | -0.062 | -0.024 | 21.015 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 143 | LEU | 0 | -0.048 | -0.033 | 16.467 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 144 | GLY | 0 | 0.014 | 0.023 | 17.191 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 145 | PHE | 0 | -0.053 | -0.014 | 12.638 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 146 | ARG | 1 | 0.969 | 0.984 | 15.502 | 16.517 | 16.517 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 147 | PRO | 0 | -0.010 | 0.001 | 17.299 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 148 | HIS | 0 | -0.011 | -0.021 | 17.245 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 149 | LEU | 0 | -0.021 | -0.020 | 20.479 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 150 | VAL | 0 | -0.021 | -0.003 | 21.220 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 151 | LEU | 0 | -0.042 | -0.023 | 24.039 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 152 | THR | 0 | -0.011 | -0.038 | 25.072 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 153 | GLY | 0 | 0.046 | 0.020 | 27.292 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 154 | LYS | 1 | 0.851 | 0.913 | 27.648 | 10.736 | 10.736 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 155 | GLY | 0 | 0.125 | 0.062 | 27.891 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 156 | LYS | 1 | 0.979 | 0.990 | 28.524 | 8.712 | 8.712 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 157 | LYS | 1 | 0.931 | 0.970 | 31.885 | 8.857 | 8.857 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 158 | THR | 0 | -0.075 | -0.096 | 27.785 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 159 | LEU | 0 | -0.008 | -0.006 | 29.289 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 160 | ALA | 0 | -0.049 | -0.023 | 31.260 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 161 | ALA | 0 | -0.051 | -0.018 | 33.416 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 162 | GLY | 0 | 0.022 | 0.028 | 32.674 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 163 | GLY | 0 | -0.008 | -0.007 | 32.496 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 164 | LEU | 0 | -0.058 | -0.036 | 27.023 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 165 | PRO | 0 | 0.015 | -0.002 | 24.379 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 166 | GLU | -1 | -0.877 | -0.915 | 26.245 | -9.909 | -9.909 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 167 | GLY | 0 | -0.006 | 0.014 | 23.212 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 168 | THR | 0 | -0.080 | -0.065 | 22.381 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 169 | ARG | 1 | 0.906 | 0.955 | 19.792 | 13.527 | 13.527 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 170 | VAL | 0 | 0.021 | 0.012 | 23.104 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 171 | HIS | 0 | -0.004 | -0.002 | 20.566 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 172 | ASP | -1 | -0.849 | -0.936 | 24.319 | -9.758 | -9.758 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 173 | ASP | -1 | -0.888 | -0.959 | 24.198 | -11.340 | -11.340 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 174 | LEU | 0 | 0.030 | 0.006 | 16.983 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 175 | ARG | 1 | 0.913 | 0.958 | 19.311 | 11.213 | 11.213 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 176 | ALA | 0 | -0.008 | -0.003 | 20.435 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 177 | PHE | 0 | 0.024 | 0.018 | 14.053 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 178 | ALA | 0 | 0.019 | 0.017 | 15.707 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 179 | LEU | 0 | -0.069 | -0.035 | 16.220 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 180 | ASP | -1 | -0.878 | -0.940 | 18.522 | -13.300 | -13.300 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 181 | PHE | 0 | -0.009 | -0.013 | 10.470 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 182 | LEU | 0 | -0.095 | -0.046 | 11.550 | -0.788 | -0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 183 | SER | 0 | -0.021 | -0.014 | 14.744 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 184 | LYN | 0 | -0.048 | -0.003 | 12.445 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |