![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YYRV2
Calculation Name: 3CXJ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CXJ
Chain ID: A
UniProt ID: O27461
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 144 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1394489.429904 |
---|---|
FMO2-HF: Nuclear repulsion | 1334769.050815 |
FMO2-HF: Total energy | -59720.37909 |
FMO2-MP2: Total energy | -59893.136126 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019300/ligand_interaction/ligand_F019300.png)
Ligand Interaction
![ligand interaction](./Kdata/F019300/ligand_interaction/ligand_interaction_F019300.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:3:LEU)
Summations of interaction energy for
fragment #1(A:3:LEU)
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. |
-3.739 | 0.967 | 0.524 | -1.777 | -3.453 | -0.002 |
Interaction energy analysis for fragmet #1(A:3:LEU)
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 | 5 | GLN | 0 | 0.098 | 0.048 | 3.007 | -4.130 | -1.672 | 0.123 | -1.006 | -1.575 | 0.002 |
4 | A | 6 | GLU | -1 | -0.849 | -0.912 | 2.794 | -3.411 | -1.813 | 0.388 | -0.638 | -1.347 | -0.004 |
5 | A | 7 | MET | 0 | -0.065 | -0.030 | 3.384 | 0.322 | 0.972 | 0.013 | -0.133 | -0.531 | 0.000 |
6 | A | 8 | ILE | 0 | -0.006 | 0.002 | 5.979 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | LYS | 1 | 0.845 | 0.934 | 6.704 | 1.032 | 1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | LYS | 1 | 0.924 | 0.952 | 8.097 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | TRP | 0 | -0.026 | -0.034 | 8.223 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LEU | 0 | 0.014 | 0.008 | 11.537 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | ASP | -1 | -0.842 | -0.928 | 12.420 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLU | -1 | -0.896 | -0.932 | 11.909 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | GLU | -1 | -0.893 | -0.929 | 15.804 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | GLY | 0 | -0.017 | -0.007 | 17.919 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | PHE | 0 | -0.022 | -0.013 | 16.856 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | LEU | 0 | -0.048 | -0.010 | 11.620 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ARG | 1 | 0.819 | 0.911 | 15.720 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | MET | 0 | -0.020 | -0.015 | 15.499 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | GLU | -1 | -0.861 | -0.936 | 9.259 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | VAL | 0 | -0.038 | -0.027 | 13.176 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | PRO | 0 | -0.007 | -0.009 | 14.146 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ASP | -1 | -0.732 | -0.860 | 14.850 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | GLU | -1 | -0.930 | -0.964 | 15.798 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ASN | 0 | -0.140 | -0.068 | 17.628 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | ALA | 0 | -0.016 | -0.003 | 13.189 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ARG | 1 | 0.728 | 0.857 | 8.840 | -1.048 | -1.048 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | PHE | 0 | 0.000 | -0.010 | 6.875 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | HIS | 0 | -0.019 | -0.027 | 10.020 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | TYR | 0 | -0.035 | -0.018 | 6.505 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | VAL | 0 | 0.034 | 0.027 | 13.322 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | VAL | 0 | -0.004 | -0.014 | 15.395 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | ASN | 0 | -0.014 | -0.005 | 17.841 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | TYR | 0 | 0.030 | 0.019 | 21.219 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | PRO | 0 | -0.052 | -0.023 | 23.016 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | GLU | -1 | -0.862 | -0.962 | 25.907 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ASP | -1 | -0.924 | -0.960 | 25.117 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | HIS | 0 | -0.042 | -0.015 | 24.613 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | VAL | 0 | 0.019 | 0.005 | 21.298 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ILE | 0 | -0.062 | -0.032 | 19.081 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ASP | -1 | -0.864 | -0.924 | 17.607 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ILE | 0 | -0.050 | -0.035 | 12.246 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ILE | 0 | 0.031 | 0.015 | 12.941 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | GLN | 0 | -0.014 | -0.006 | 8.347 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | PRO | 0 | 0.054 | 0.027 | 11.873 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | ALA | 0 | 0.030 | 0.008 | 13.892 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | GLY | 0 | -0.043 | -0.024 | 14.455 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LYS | 1 | 0.769 | 0.871 | 14.122 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ASP | -1 | -0.784 | -0.883 | 8.871 | 1.132 | 1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ASP | -1 | -0.829 | -0.898 | 8.960 | 0.920 | 0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | MET | 0 | -0.029 | 0.000 | 11.174 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ILE | 0 | -0.003 | 0.005 | 9.959 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | LEU | 0 | 0.003 | 0.003 | 12.704 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ILE | 0 | -0.018 | -0.004 | 15.439 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ALA | 0 | 0.033 | 0.008 | 17.660 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | CYS | 0 | 0.036 | 0.020 | 20.657 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | ALA | 0 | 0.042 | 0.038 | 23.550 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | THR | 0 | -0.034 | -0.038 | 26.081 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | SER | 0 | 0.035 | 0.011 | 29.496 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | VAL | 0 | -0.070 | -0.031 | 32.563 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | SER | 0 | 0.042 | 0.012 | 35.925 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | PRO | 0 | 0.037 | 0.003 | 37.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLU | -1 | -0.899 | -0.945 | 40.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | HIS | 0 | -0.005 | -0.001 | 38.387 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLN | 0 | -0.041 | -0.050 | 38.091 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ALA | 0 | -0.009 | 0.004 | 41.918 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | 0.023 | 0.013 | 44.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | -0.015 | -0.022 | 40.750 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ARG | 1 | 0.924 | 0.961 | 41.972 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ALA | 0 | -0.010 | 0.010 | 47.072 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LEU | 0 | -0.059 | -0.010 | 46.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | SER | 0 | 0.014 | -0.014 | 49.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | MET | 0 | 0.059 | 0.037 | 46.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | GLU | -1 | -0.828 | -0.886 | 48.382 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | LYS | 1 | 0.915 | 0.930 | 48.623 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ARG | 1 | 0.811 | 0.913 | 44.988 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | THR | 0 | 0.002 | -0.020 | 44.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | GLU | -1 | -0.864 | -0.900 | 44.142 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | PHE | 0 | -0.024 | -0.008 | 39.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ILE | 0 | -0.002 | -0.004 | 38.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | TRP | 0 | 0.026 | 0.008 | 39.363 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LYS | 1 | 0.863 | 0.924 | 40.100 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | VAL | 0 | 0.028 | 0.032 | 35.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ARG | 1 | 0.867 | 0.948 | 35.529 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | PHE | 0 | -0.019 | -0.031 | 35.545 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | THR | 0 | -0.014 | -0.018 | 34.676 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LEU | 0 | 0.029 | 0.017 | 30.045 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ASN | 0 | -0.016 | 0.004 | 31.282 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ARG | 1 | 0.883 | 0.939 | 32.947 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | PHE | 0 | -0.025 | -0.009 | 28.905 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | GLY | 0 | -0.056 | -0.010 | 27.644 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | VAL | 0 | -0.024 | -0.013 | 24.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ASP | -1 | -0.833 | -0.898 | 24.562 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | PHE | 0 | -0.072 | -0.064 | 26.321 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLN | 0 | -0.025 | -0.004 | 28.258 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | LEU | 0 | -0.030 | -0.024 | 30.077 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ASP | -1 | -0.755 | -0.831 | 33.304 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | HIS | 0 | 0.040 | -0.003 | 35.006 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | PRO | 0 | -0.001 | 0.007 | 38.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | GLU | -1 | -0.848 | -0.914 | 40.769 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ASN | 0 | -0.046 | -0.033 | 42.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | VAL | 0 | -0.011 | -0.013 | 41.325 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | LEU | 0 | -0.038 | -0.016 | 35.139 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ASN | 0 | -0.026 | -0.010 | 35.360 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | SER | 0 | -0.042 | -0.040 | 31.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | TYR | 0 | -0.031 | -0.026 | 30.594 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LEU | 0 | 0.007 | 0.023 | 23.689 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | VAL | 0 | 0.005 | -0.004 | 25.562 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | THR | 0 | -0.018 | -0.033 | 20.550 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ASP | -1 | -0.759 | -0.832 | 20.556 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | GLU | -1 | -0.887 | -0.952 | 17.335 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ILE | 0 | -0.027 | -0.011 | 13.574 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | PHE | 0 | 0.036 | 0.026 | 13.828 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | PHE | 0 | 0.011 | -0.029 | 6.875 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ASP | -1 | -0.911 | -0.947 | 10.641 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | GLY | 0 | -0.026 | -0.010 | 13.018 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | LEU | 0 | -0.053 | -0.008 | 7.830 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | SER | 0 | -0.002 | -0.007 | 10.663 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | LYS | 1 | 0.824 | 0.895 | 11.641 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | ASP | -1 | -0.921 | -0.955 | 12.979 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ARG | 1 | 0.851 | 0.919 | 14.823 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LEU | 0 | 0.035 | 0.015 | 11.692 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ILE | 0 | 0.018 | -0.001 | 15.231 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | SER | 0 | -0.048 | -0.030 | 17.712 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | SER | 0 | -0.044 | -0.048 | 18.080 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ILE | 0 | 0.002 | 0.012 | 15.700 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | LYS | 1 | 0.899 | 0.956 | 20.108 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ASN | 0 | -0.022 | -0.010 | 23.078 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | VAL | 0 | 0.058 | 0.027 | 21.435 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | PHE | 0 | -0.003 | 0.007 | 24.141 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ARG | 1 | 0.901 | 0.939 | 25.329 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ALA | 0 | 0.016 | 0.016 | 27.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | LYS | 1 | 0.851 | 0.910 | 27.240 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | LEU | 0 | -0.001 | 0.011 | 29.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | GLN | 0 | 0.028 | -0.001 | 31.633 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | VAL | 0 | -0.014 | 0.002 | 32.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | MET | 0 | 0.014 | 0.029 | 31.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | TRP | 0 | 0.019 | 0.002 | 34.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | MET | 0 | -0.011 | 0.008 | 36.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ILE | 0 | 0.011 | 0.014 | 36.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | GLN | 0 | 0.004 | -0.012 | 36.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLU | -1 | -0.840 | -0.901 | 40.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ARG | 1 | 0.697 | 0.834 | 42.502 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | PHE | 0 | -0.003 | -0.002 | 42.507 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | GLY | 0 | -0.016 | 0.007 | 41.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |