![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VQGY1
Calculation Name: 2GZ4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2GZ4
Chain ID: A
UniProt ID: Q7D028
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptHSide |
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 | -2246789.824079 |
---|---|
FMO2-HF: Nuclear repulsion | 2168413.511523 |
FMO2-HF: Total energy | -78376.312556 |
FMO2-MP2: Total energy | -78603.085118 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037164/ligand_interaction/ligand_F037164.png)
Ligand Interaction
![ligand interaction](./Kdata/F037164/ligand_interaction/ligand_interaction_F037164.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:6:SER)
Summations of interaction energy for
fragment #1(A:6:SER)
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. |
0.929 | 2.274 | -0.007 | -0.598 | -0.74 | 0.002 |
Interaction energy analysis for fragmet #1(A:6:SER)
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 | 8 | ARG | 1 | 0.911 | 0.942 | 3.766 | -0.144 | 1.201 | -0.007 | -0.598 | -0.740 | 0.002 |
4 | A | 9 | ALA | 0 | 0.054 | 0.026 | 6.264 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 10 | TRP | 0 | 0.025 | 0.004 | 7.767 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLN | 0 | -0.016 | -0.008 | 10.603 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | ARG | 1 | 0.868 | 0.923 | 11.939 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | MET | 0 | -0.002 | 0.017 | 14.210 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | LEU | 0 | 0.013 | -0.009 | 17.976 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | SER | 0 | -0.051 | -0.052 | 20.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | GLY | 0 | 0.016 | 0.019 | 18.277 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ARG | 1 | 0.896 | 0.957 | 17.410 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | ARG | 1 | 0.917 | 0.943 | 12.072 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | LEU | 0 | 0.050 | 0.050 | 15.431 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | ASP | -1 | -0.884 | -0.957 | 12.038 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | LEU | 0 | -0.011 | -0.010 | 10.849 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | LEU | 0 | -0.019 | -0.011 | 11.786 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | ASP | -1 | -0.889 | -0.914 | 14.806 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | PRO | 0 | -0.016 | 0.016 | 16.676 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | SER | 0 | 0.018 | -0.016 | 18.203 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | PRO | 0 | 0.040 | -0.004 | 20.518 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | LEU | 0 | -0.018 | -0.007 | 22.907 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | ASP | -1 | -0.911 | -0.922 | 18.813 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | VAL | 0 | -0.074 | -0.030 | 21.085 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | GLU | -1 | -0.815 | -0.902 | 23.323 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | ILE | 0 | 0.033 | 0.025 | 25.340 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | ALA | 0 | 0.013 | 0.012 | 26.699 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | ASP | -1 | -0.774 | -0.854 | 21.780 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | ILE | 0 | 0.006 | 0.002 | 23.652 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | ALA | 0 | 0.018 | 0.013 | 25.209 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | HIS | 0 | -0.008 | -0.003 | 23.353 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | GLY | 0 | 0.024 | 0.021 | 23.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | LEU | 0 | 0.034 | 0.005 | 23.925 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | ALA | 0 | -0.018 | 0.005 | 26.784 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ARG | 1 | 0.806 | 0.880 | 24.985 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | VAL | 0 | -0.026 | 0.015 | 22.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | ALA | 0 | 0.016 | 0.012 | 25.572 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | ARG | 1 | 0.889 | 0.935 | 27.480 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | TRP | 0 | -0.051 | -0.048 | 30.162 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | ASN | 0 | -0.025 | -0.018 | 27.401 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | GLY | 0 | 0.023 | 0.018 | 28.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | GLN | 0 | -0.048 | -0.002 | 30.221 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | THR | 0 | -0.016 | -0.030 | 33.303 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | ARG | 1 | 0.815 | 0.899 | 35.699 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | GLY | 0 | 0.039 | 0.003 | 38.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | ASP | -1 | -0.935 | -0.954 | 36.538 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | HIS | 0 | -0.048 | -0.019 | 33.688 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | ALA | 0 | 0.036 | 0.009 | 30.180 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | PHE | 0 | 0.037 | 0.020 | 32.090 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | THR | 0 | 0.002 | 0.000 | 29.899 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | VAL | 0 | 0.043 | 0.011 | 27.031 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | ALA | 0 | -0.002 | 0.010 | 30.031 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | GLN | 0 | 0.033 | 0.003 | 31.475 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | HIS | 1 | 0.791 | 0.899 | 32.314 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | CYS | 0 | -0.049 | -0.021 | 31.448 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | LEU | 0 | 0.009 | 0.013 | 34.304 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ILE | 0 | -0.011 | 0.010 | 37.285 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | VAL | 0 | -0.002 | -0.006 | 35.922 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | GLU | -1 | -0.773 | -0.852 | 37.637 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | THR | 0 | 0.021 | 0.008 | 39.426 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ILE | 0 | -0.028 | -0.018 | 41.404 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | PHE | 0 | -0.004 | -0.018 | 40.501 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | CYS | 0 | -0.010 | -0.004 | 42.626 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | ARG | 1 | 0.909 | 0.964 | 45.077 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | MET | 0 | -0.062 | -0.040 | 44.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | CYS | 0 | -0.079 | -0.024 | 44.614 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | PRO | 0 | 0.049 | 0.023 | 46.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | GLY | 0 | -0.032 | -0.010 | 49.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | ALA | 0 | -0.039 | -0.002 | 43.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | THR | 0 | -0.053 | -0.068 | 43.080 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | PRO | 0 | 0.031 | -0.006 | 42.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | ASP | -1 | -0.760 | -0.869 | 38.509 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLU | -1 | -0.787 | -0.855 | 37.794 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | MET | 0 | -0.028 | -0.002 | 38.554 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | GLN | 0 | -0.007 | -0.016 | 34.370 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | MET | 0 | -0.025 | -0.016 | 33.868 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ALA | 0 | -0.032 | -0.015 | 34.006 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | LEU | 0 | -0.035 | -0.004 | 33.783 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | LEU | 0 | -0.020 | -0.020 | 29.839 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | HIS | 0 | -0.010 | 0.011 | 29.715 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | ASP | -1 | -0.851 | -0.940 | 28.482 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | ALA | 0 | 0.028 | 0.010 | 26.756 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | PRO | 0 | 0.020 | -0.001 | 23.163 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | GLH | 0 | -0.053 | -0.063 | 21.963 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | TYR | 0 | -0.048 | -0.019 | 21.231 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | VAL | 0 | -0.032 | -0.012 | 16.418 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | ILE | 0 | -0.051 | -0.015 | 17.494 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | GLY | 0 | 0.002 | 0.010 | 19.500 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ASP | -1 | -0.864 | -0.906 | 21.481 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | MET | 0 | -0.028 | -0.010 | 23.504 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | ILE | 0 | 0.043 | 0.026 | 25.477 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | SER | 0 | 0.031 | -0.012 | 28.525 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | PRO | 0 | 0.013 | 0.007 | 30.549 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | PHE | 0 | 0.054 | 0.024 | 25.811 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | LYS | 1 | 0.898 | 0.938 | 25.352 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | SER | 0 | -0.049 | -0.027 | 27.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | VAL | 0 | -0.010 | 0.002 | 25.199 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | VAL | 0 | -0.026 | 0.014 | 21.304 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | GLY | 0 | 0.052 | 0.035 | 21.638 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | GLY | 0 | 0.003 | -0.022 | 23.069 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | GLY | 0 | 0.034 | 0.022 | 19.349 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | TYR | 0 | 0.056 | 0.029 | 19.443 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | LYS | 1 | 0.907 | 0.944 | 20.715 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | THR | 0 | -0.052 | -0.032 | 21.114 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | VAL | 0 | 0.037 | 0.022 | 17.018 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | GLU | -1 | -0.797 | -0.897 | 20.029 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | LYS | 1 | 0.935 | 0.970 | 23.006 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | ARG | 1 | 0.809 | 0.869 | 18.181 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | LEU | 0 | 0.033 | 0.016 | 18.707 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | GLU | -1 | -0.833 | -0.893 | 22.419 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | ALA | 0 | -0.004 | 0.007 | 25.131 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | ALA | 0 | 0.002 | 0.003 | 22.254 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | VAL | 0 | 0.020 | -0.005 | 24.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | HIS | 0 | -0.057 | -0.044 | 26.277 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | LEU | 0 | 0.006 | -0.004 | 26.646 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | ARG | 1 | 0.789 | 0.899 | 26.175 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | PHE | 0 | -0.008 | -0.012 | 28.205 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | GLY | 0 | 0.034 | 0.028 | 31.567 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | LEU | 0 | -0.053 | -0.012 | 32.357 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | PRO | 0 | 0.007 | -0.012 | 32.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | PRO | 0 | 0.033 | 0.022 | 29.429 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | HIS | 0 | -0.082 | -0.057 | 27.146 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | ALA | 0 | 0.067 | 0.041 | 31.873 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | SER | 0 | 0.030 | 0.018 | 35.006 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | ARG | 1 | 0.982 | 0.970 | 37.061 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | GLU | -1 | -0.835 | -0.894 | 38.523 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | LEU | 0 | 0.066 | 0.049 | 37.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | LYS | 1 | 0.854 | 0.916 | 30.694 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | ASP | -1 | -0.863 | -0.907 | 37.005 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | ARG | 1 | 0.781 | 0.842 | 39.840 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | ILE | 0 | 0.023 | 0.017 | 35.192 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | LYS | 1 | 0.866 | 0.931 | 34.039 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | LYS | 1 | 0.823 | 0.891 | 37.640 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | ALA | 0 | 0.045 | 0.027 | 39.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | ASP | -1 | -0.843 | -0.920 | 34.732 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | THR | 0 | -0.061 | -0.041 | 37.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | VAL | 0 | 0.016 | 0.006 | 39.359 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | ALA | 0 | 0.030 | 0.016 | 38.154 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | ALA | 0 | -0.022 | -0.011 | 36.868 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | PHE | 0 | 0.017 | 0.008 | 38.395 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | PHE | 0 | 0.046 | 0.006 | 41.910 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | GLU | -1 | -0.714 | -0.817 | 35.576 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | ALA | 0 | -0.003 | 0.001 | 38.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | THR | 0 | -0.024 | -0.020 | 39.578 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | GLU | -1 | -0.886 | -0.939 | 42.216 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | LEU | 0 | -0.055 | -0.016 | 37.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | ALA | 0 | -0.002 | 0.001 | 36.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | GLY | 0 | -0.034 | -0.002 | 37.868 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | PHE | 0 | -0.039 | -0.001 | 36.267 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | SER | 0 | -0.006 | -0.045 | 41.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | THR | 0 | 0.047 | -0.002 | 44.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | ALA | 0 | 0.000 | 0.008 | 47.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 158 | GLU | -1 | -0.809 | -0.869 | 41.960 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 159 | ALA | 0 | 0.025 | 0.016 | 42.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | GLN | 0 | -0.027 | -0.019 | 43.352 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | LYS | 1 | 0.903 | 0.955 | 43.898 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | PHE | 0 | -0.043 | -0.022 | 39.172 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | PHE | 0 | -0.031 | -0.022 | 36.925 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | GLY | 0 | 0.014 | 0.028 | 41.775 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | LEU | 0 | -0.029 | -0.020 | 45.410 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | PRO | 0 | 0.009 | 0.015 | 45.412 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | ARG | 1 | 0.966 | 0.975 | 47.866 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 168 | GLY | 0 | -0.022 | -0.019 | 50.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | ILE | 0 | -0.009 | 0.004 | 45.769 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 170 | THR | 0 | -0.024 | -0.053 | 49.234 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 171 | ARG | 1 | 0.940 | 0.965 | 45.918 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 172 | ASP | -1 | -0.884 | -0.912 | 47.212 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | MET | 0 | -0.082 | -0.019 | 47.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | PHE | 0 | 0.007 | 0.001 | 42.616 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | ASP | -1 | -0.884 | -0.932 | 41.836 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | ILE | 0 | -0.036 | -0.029 | 39.485 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | ILE | 0 | 0.004 | -0.003 | 39.642 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | PRO | 0 | -0.004 | 0.010 | 35.505 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | LEU | 0 | -0.011 | 0.002 | 36.377 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | PRO | 0 | 0.034 | 0.016 | 34.165 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | SER | 0 | 0.015 | -0.009 | 29.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | THR | 0 | -0.022 | -0.022 | 31.574 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | GLU | -1 | -0.740 | -0.828 | 33.066 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | ALA | 0 | 0.005 | 0.006 | 32.652 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | GLN | 0 | 0.037 | 0.014 | 28.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | ARG | 1 | 0.808 | 0.872 | 32.159 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | LEU | 0 | 0.000 | 0.001 | 35.277 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | PHE | 0 | 0.019 | 0.004 | 30.035 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | ILE | 0 | -0.015 | -0.013 | 30.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 190 | ALA | 0 | 0.045 | 0.033 | 34.176 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 191 | ARG | 1 | 0.807 | 0.874 | 37.345 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 192 | PHE | 0 | 0.052 | 0.014 | 32.540 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 193 | GLU | -1 | -0.883 | -0.954 | 35.713 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 194 | ALA | 0 | -0.029 | -0.011 | 37.765 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 195 | ILE | 0 | -0.031 | -0.024 | 37.852 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 196 | GLU | -1 | -0.796 | -0.877 | 35.746 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 197 | THR | 0 | -0.023 | -0.008 | 38.962 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 198 | LEU | 0 | -0.038 | -0.018 | 42.424 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 199 | ARG | 1 | 0.780 | 0.851 | 35.280 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 200 | VAL | 0 | 0.002 | 0.021 | 40.990 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 201 | THR | 0 | -0.058 | -0.033 | 43.343 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 202 | ARG | 1 | 0.893 | 0.946 | 44.802 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 203 | THR | 0 | -0.043 | -0.023 | 42.567 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 204 | GLY | 0 | -0.008 | 0.017 | 45.255 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 205 | GLY | 0 | -0.026 | -0.017 | 46.066 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |