![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R81J8
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 | 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 | 155 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1427049.847441 |
---|---|
FMO2-HF: Nuclear repulsion | 1368697.854645 |
FMO2-HF: Total energy | -58351.992795 |
FMO2-MP2: Total energy | -58521.533287 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032550/ligand_interaction/ligand_F032550.png)
Ligand Interaction
![ligand interaction](./Kdata/F032550/ligand_interaction/ligand_interaction_F032550.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. |
-56.16 | -54.16 | -0.012 | -0.771 | -1.216 | 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 | 0.002 | 0.009 | 3.879 | -1.235 | 0.251 | -0.012 | -0.711 | -0.762 | 0.004 |
4 | A | 10 | VAL | 0 | 0.043 | 0.017 | 6.720 | 1.970 | 1.970 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 11 | VAL | 0 | -0.016 | 0.004 | 10.349 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | LEU | 0 | 0.009 | 0.008 | 13.059 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | ASP | -1 | -0.767 | -0.861 | 16.039 | -13.456 | -13.456 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | ARG | 1 | 0.826 | 0.867 | 18.971 | 12.478 | 12.478 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | ASP | -1 | -0.788 | -0.874 | 20.710 | -11.282 | -11.282 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | GLY | 0 | -0.003 | 0.007 | 24.543 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | VAL | 0 | -0.028 | 0.009 | 19.318 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | ILE | 0 | 0.016 | 0.005 | 17.159 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ASN | 0 | -0.030 | -0.013 | 21.271 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | VAL | 0 | 0.024 | 0.028 | 24.742 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 28 | SER | 0 | -0.010 | -0.026 | 33.499 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 29 | PRO | 0 | -0.003 | -0.016 | 28.499 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 30 | ASP | -1 | -0.807 | -0.914 | 28.214 | -10.379 | -10.379 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 31 | GLU | -1 | -0.916 | -0.942 | 29.769 | -8.620 | -8.620 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 32 | TRP | 0 | -0.049 | -0.018 | 20.909 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 33 | VAL | 0 | 0.017 | -0.001 | 26.741 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 34 | ALA | 0 | 0.010 | 0.005 | 22.158 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 35 | LEU | 0 | 0.013 | 0.001 | 23.633 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 36 | PRO | 0 | 0.043 | 0.002 | 22.867 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 37 | GLY | 0 | 0.032 | 0.025 | 22.469 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 38 | SER | 0 | 0.017 | -0.017 | 19.783 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 39 | LEU | 0 | -0.012 | 0.004 | 18.176 | -0.824 | -0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 40 | GLU | -1 | -0.802 | -0.879 | 17.718 | -13.701 | -13.701 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 41 | ALA | 0 | -0.025 | -0.013 | 17.037 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 42 | ILE | 0 | -0.003 | 0.000 | 13.259 | -1.097 | -1.097 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 43 | ALA | 0 | 0.052 | 0.031 | 12.798 | -1.366 | -1.366 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 44 | ARG | 1 | 0.886 | 0.924 | 13.357 | 14.739 | 14.739 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 45 | LEU | 0 | -0.006 | 0.003 | 10.710 | -0.979 | -0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 46 | ASN | 0 | -0.013 | -0.017 | 8.426 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 47 | HIS | 0 | 0.008 | 0.013 | 8.860 | -1.965 | -1.965 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 48 | ALA | 0 | -0.011 | 0.005 | 10.036 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 49 | GLY | 0 | -0.010 | 0.002 | 6.064 | -1.425 | -1.425 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 50 | TYR | 0 | -0.052 | -0.034 | 4.620 | -6.532 | -6.420 | -0.001 | -0.009 | -0.102 | 0.000 |
38 | A | 51 | ARG | 1 | 0.874 | 0.922 | 3.683 | 44.022 | 44.424 | 0.001 | -0.051 | -0.352 | 0.000 |
39 | A | 52 | VAL | 0 | 0.032 | 0.012 | 6.034 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 53 | VAL | 0 | 0.011 | 0.009 | 8.920 | 1.017 | 1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 54 | VAL | 0 | -0.025 | -0.014 | 11.296 | 1.043 | 1.043 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 55 | ALA | 0 | 0.047 | 0.024 | 15.009 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 56 | THR | 0 | 0.001 | -0.003 | 17.251 | 0.846 | 0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 57 | ASN | 0 | 0.056 | 0.048 | 20.889 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 58 | GLN | 0 | 0.051 | 0.010 | 23.685 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 59 | SER | 0 | -0.028 | -0.029 | 25.884 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 60 | GLY | 0 | -0.017 | -0.010 | 27.218 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 61 | ILE | 0 | -0.009 | -0.007 | 24.559 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 62 | GLY | 0 | 0.031 | 0.017 | 28.462 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 63 | ARG | 1 | 0.886 | 0.933 | 31.504 | 8.613 | 8.613 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 64 | GLY | 0 | 0.013 | 0.013 | 30.672 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 65 | LEU | 0 | -0.057 | -0.005 | 31.734 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 66 | PHE | 0 | -0.005 | -0.013 | 27.794 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 67 | ASP | -1 | -0.759 | -0.847 | 32.007 | -9.299 | -9.299 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 68 | MET | 0 | 0.044 | 0.000 | 25.406 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 69 | ALA | 0 | -0.007 | 0.016 | 28.382 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 70 | THR | 0 | -0.011 | -0.027 | 29.174 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 71 | LEU | 0 | -0.027 | -0.016 | 23.793 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 72 | ASN | 0 | -0.060 | -0.038 | 24.530 | -0.876 | -0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 73 | ALA | 0 | -0.005 | 0.013 | 24.704 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 74 | MET | 0 | 0.033 | 0.028 | 24.259 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 75 | HIS | 0 | 0.028 | 0.002 | 17.104 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 76 | LEU | 0 | -0.023 | -0.012 | 20.810 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 77 | LYS | 1 | 0.806 | 0.892 | 22.617 | 10.240 | 10.240 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 78 | MET | 0 | -0.025 | -0.010 | 18.747 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 79 | HIS | 0 | 0.001 | 0.004 | 15.598 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 80 | ARG | 1 | 0.947 | 0.965 | 18.739 | 11.051 | 11.051 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 81 | ALA | 0 | -0.011 | 0.004 | 21.033 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 82 | ALA | 0 | 0.014 | 0.010 | 15.582 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 83 | ALA | 0 | 0.025 | 0.007 | 17.579 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 84 | ALA | 0 | -0.056 | -0.021 | 18.486 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 85 | VAL | 0 | -0.055 | -0.020 | 17.516 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 86 | GLY | 0 | -0.006 | 0.003 | 16.781 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 87 | GLY | 0 | -0.017 | 0.002 | 13.638 | -1.060 | -1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 88 | ARG | 1 | 0.795 | 0.857 | 9.135 | 23.919 | 23.919 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 89 | ILE | 0 | 0.034 | 0.031 | 10.311 | -1.459 | -1.459 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 90 | ASP | -1 | -0.817 | -0.887 | 8.736 | -27.989 | -27.989 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 91 | ALA | 0 | -0.010 | 0.001 | 11.595 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 92 | VAL | 0 | -0.039 | -0.018 | 13.582 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 93 | PHE | 0 | 0.027 | 0.001 | 16.512 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 94 | PHE | 0 | 0.038 | 0.015 | 20.091 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 95 | CYS | 0 | 0.041 | 0.031 | 21.912 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 112 | MET | 0 | -0.037 | -0.015 | 19.732 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 113 | MET | 0 | 0.036 | 0.015 | 15.248 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 114 | LYS | 1 | 0.944 | 0.960 | 16.591 | 11.925 | 11.925 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 115 | LEU | 0 | 0.049 | 0.041 | 17.092 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 116 | ILE | 0 | -0.041 | -0.021 | 12.541 | -0.942 | -0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 117 | ALA | 0 | -0.004 | -0.011 | 12.027 | -1.794 | -1.794 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 118 | GLU | -1 | -0.936 | -0.945 | 12.572 | -18.400 | -18.400 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 119 | ARG | 1 | 0.880 | 0.943 | 11.549 | 21.095 | 21.095 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 120 | PHE | 0 | -0.053 | -0.045 | 7.326 | -1.097 | -1.097 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 121 | GLU | -1 | -0.912 | -0.945 | 5.637 | -37.817 | -37.817 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 122 | ILE | 0 | -0.072 | -0.043 | 5.500 | -7.408 | -7.408 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 123 | ASP | -1 | -0.797 | -0.891 | 7.388 | -20.118 | -20.118 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 124 | PRO | 0 | -0.020 | -0.015 | 10.137 | -0.893 | -0.893 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 125 | ALA | 0 | 0.027 | 0.026 | 12.789 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 126 | ASP | -1 | -0.960 | -0.974 | 8.981 | -25.715 | -25.715 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 127 | THR | 0 | -0.126 | -0.067 | 9.395 | -2.047 | -2.047 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 128 | PRO | 0 | -0.062 | -0.019 | 11.032 | 1.840 | 1.840 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 129 | VAL | 0 | -0.003 | -0.003 | 13.697 | -0.883 | -0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 130 | VAL | 0 | -0.009 | -0.006 | 15.617 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 131 | GLY | 0 | 0.039 | 0.005 | 18.285 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 132 | ASP | -1 | -0.714 | -0.817 | 21.557 | -11.201 | -11.201 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 133 | SER | 0 | -0.033 | -0.028 | 24.951 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 134 | LEU | 0 | 0.043 | 0.032 | 25.359 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 135 | ARG | 1 | 0.765 | 0.864 | 22.018 | 12.631 | 12.631 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 136 | ASP | -1 | -0.759 | -0.892 | 19.999 | -14.621 | -14.621 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 137 | LEU | 0 | -0.021 | 0.007 | 20.964 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 138 | GLN | 0 | 0.054 | 0.017 | 22.197 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 139 | ALA | 0 | -0.048 | -0.031 | 22.371 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 140 | GLY | 0 | 0.012 | 0.003 | 18.643 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 141 | ALA | 0 | 0.041 | 0.025 | 18.713 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 142 | ALA | 0 | -0.069 | -0.034 | 20.843 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 143 | LEU | 0 | -0.041 | -0.028 | 16.323 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 144 | GLY | 0 | 0.022 | 0.021 | 17.119 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 145 | PHE | 0 | -0.030 | -0.013 | 12.162 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 146 | ARG | 1 | 0.983 | 0.998 | 14.024 | 20.146 | 20.146 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 147 | PRO | 0 | -0.009 | 0.002 | 17.185 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 148 | HIS | 0 | -0.043 | -0.041 | 17.132 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 149 | LEU | 0 | 0.002 | -0.002 | 20.536 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 150 | VAL | 0 | -0.028 | -0.012 | 21.026 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 151 | LEU | 0 | -0.063 | -0.026 | 23.856 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 152 | THR | 0 | 0.010 | -0.004 | 24.916 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 153 | GLY | 0 | 0.017 | 0.003 | 27.398 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 154 | LYS | 1 | 0.755 | 0.854 | 26.454 | 11.505 | 11.505 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 155 | GLY | 0 | 0.074 | 0.043 | 27.945 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 156 | LYS | 1 | 0.857 | 0.909 | 28.615 | 9.864 | 9.864 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 157 | LYS | 1 | 0.948 | 0.982 | 31.968 | 8.880 | 8.880 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 158 | THR | 0 | -0.032 | -0.054 | 28.043 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 159 | LEU | 0 | -0.004 | -0.003 | 29.678 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 160 | ALA | 0 | -0.039 | -0.013 | 31.689 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 161 | ALA | 0 | -0.048 | -0.017 | 33.552 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 162 | GLY | 0 | 0.026 | 0.029 | 32.809 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 163 | GLY | 0 | -0.012 | -0.020 | 32.200 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 164 | LEU | 0 | -0.048 | -0.024 | 26.507 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 165 | PRO | 0 | -0.003 | -0.002 | 24.009 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 166 | GLU | -1 | -0.878 | -0.922 | 26.146 | -10.575 | -10.575 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 167 | GLY | 0 | -0.009 | 0.004 | 22.953 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 168 | THR | 0 | -0.087 | -0.062 | 22.478 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 169 | ARG | 1 | 0.854 | 0.895 | 19.731 | 14.796 | 14.796 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 170 | VAL | 0 | 0.022 | 0.003 | 23.238 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 171 | HIS | 0 | 0.038 | 0.029 | 20.990 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 172 | ASP | -1 | -0.802 | -0.899 | 24.579 | -9.983 | -9.983 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 173 | ASP | -1 | -0.805 | -0.917 | 23.490 | -12.166 | -12.166 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 174 | LEU | 0 | 0.032 | 0.016 | 16.839 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 175 | ARG | 1 | 0.824 | 0.887 | 19.078 | 11.556 | 11.556 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 176 | ALA | 0 | -0.010 | -0.008 | 20.422 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 177 | PHE | 0 | 0.020 | 0.016 | 14.251 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 178 | ALA | 0 | -0.007 | -0.003 | 16.046 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 179 | LEU | 0 | -0.045 | -0.009 | 16.769 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 180 | ASP | -1 | -0.825 | -0.894 | 18.739 | -14.593 | -14.593 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 181 | PHE | 0 | 0.026 | 0.003 | 10.552 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 182 | LEU | 0 | -0.093 | -0.046 | 11.607 | -1.060 | -1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 183 | SER | 0 | -0.004 | -0.002 | 14.806 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 184 | LYN | 0 | -0.039 | 0.027 | 12.836 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |