![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 16N8Z
Calculation Name: 2NX4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2NX4
Chain ID: A
UniProt ID: Q0SCU8
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 194 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2088980.899059 |
---|---|
FMO2-HF: Nuclear repulsion | 2010786.39883 |
FMO2-HF: Total energy | -78194.500229 |
FMO2-MP2: Total energy | -78416.298822 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040510/ligand_interaction/ligand_F040510.png)
Ligand Interaction
![ligand interaction](./Kdata/F040510/ligand_interaction/ligand_interaction_F040510.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:0:GLY)
Summations of interaction energy for
fragment #1(A:0:GLY)
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. |
-0.405 | 0.889 | -0.007 | -0.674 | -0.613 | 0.004 |
Interaction energy analysis for fragmet #1(A:0:GLY)
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 | 2 | PRO | 0 | 0.017 | 0.007 | 3.803 | -0.200 | 1.094 | -0.007 | -0.674 | -0.613 | 0.004 |
4 | A | 3 | LYS | 1 | 0.983 | 0.985 | 6.367 | 1.224 | 1.224 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | LEU | 0 | 0.005 | 0.006 | 8.632 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | VAL | 0 | 0.057 | 0.030 | 8.234 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ASP | -1 | -0.837 | -0.904 | 7.551 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | HIS | 0 | -0.083 | -0.085 | 9.448 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | ASP | -1 | -0.864 | -0.917 | 12.850 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | GLU | -1 | -0.936 | -0.969 | 9.728 | -0.922 | -0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ARG | 1 | 0.882 | 0.941 | 11.981 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | ARG | 1 | 0.819 | 0.882 | 15.005 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | ARG | 1 | 0.832 | 0.874 | 16.111 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | SER | 0 | -0.042 | -0.023 | 15.950 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ILE | 0 | -0.041 | -0.021 | 18.515 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | THR | 0 | -0.017 | 0.006 | 20.936 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | ALA | 0 | 0.018 | 0.012 | 21.767 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ALA | 0 | -0.062 | -0.027 | 23.099 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ALA | 0 | 0.025 | 0.023 | 24.886 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | TRP | 0 | -0.011 | 0.000 | 26.343 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ARG | 1 | 0.853 | 0.888 | 28.138 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | LEU | 0 | 0.002 | 0.029 | 30.614 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ILE | 0 | -0.043 | -0.043 | 28.578 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ALA | 0 | 0.002 | 0.014 | 32.487 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | ALA | 0 | -0.028 | -0.011 | 34.566 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | ARG | 1 | 0.834 | 0.908 | 35.101 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | GLY | 0 | 0.047 | 0.034 | 36.175 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ILE | 0 | 0.009 | -0.009 | 31.093 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.841 | -0.931 | 34.767 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ALA | 0 | -0.012 | 0.002 | 37.463 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ALA | 0 | -0.025 | 0.010 | 32.418 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ASN | 0 | -0.030 | -0.025 | 32.751 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | MET | 0 | 0.079 | 0.026 | 27.575 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ARG | 1 | 0.895 | 0.951 | 28.365 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | ASP | -1 | -0.825 | -0.878 | 29.810 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ILE | 0 | 0.048 | 0.029 | 25.785 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | ALA | 0 | -0.029 | -0.011 | 25.165 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | THR | 0 | -0.058 | -0.058 | 25.738 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | GLU | -1 | -0.878 | -0.949 | 27.618 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ALA | 0 | 0.016 | 0.023 | 22.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | GLY | 0 | -0.028 | 0.000 | 22.529 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | TYR | 0 | -0.040 | -0.018 | 17.048 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | THR | 0 | 0.013 | -0.001 | 22.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | ASN | 0 | 0.048 | -0.009 | 23.759 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | GLY | 0 | 0.005 | 0.010 | 23.713 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | ALA | 0 | -0.003 | -0.003 | 19.293 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | LEU | 0 | 0.031 | 0.017 | 19.814 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | SER | 0 | -0.005 | -0.012 | 21.751 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | HIS | 0 | -0.104 | -0.030 | 14.857 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | TYR | 0 | -0.033 | -0.018 | 12.942 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | PHE | 0 | 0.013 | 0.018 | 18.831 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | ALA | 0 | 0.012 | 0.013 | 22.360 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | GLY | 0 | 0.009 | -0.011 | 25.052 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | LYS | 1 | 0.835 | 0.908 | 26.998 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ASP | -1 | -0.812 | -0.897 | 29.164 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | GLU | -1 | -0.773 | -0.868 | 22.366 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | ILE | 0 | 0.004 | 0.003 | 24.426 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | -0.014 | 0.016 | 26.027 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | ARG | 1 | 0.876 | 0.922 | 22.200 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | THR | 0 | -0.013 | -0.021 | 21.433 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | SER | 0 | -0.020 | -0.043 | 24.343 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | TYR | 0 | 0.020 | -0.005 | 26.882 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | GLU | -1 | -0.809 | -0.895 | 22.903 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | HIS | 0 | -0.002 | 0.000 | 23.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | ILE | 0 | -0.005 | -0.002 | 25.153 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | SER | 0 | -0.026 | 0.004 | 27.381 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | GLU | -1 | -0.800 | -0.862 | 21.542 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ALA | 0 | -0.051 | -0.018 | 25.725 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | THR | 0 | 0.018 | -0.007 | 27.314 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ASP | -1 | -0.844 | -0.920 | 27.398 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | ARG | 1 | 0.749 | 0.847 | 24.081 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ARG | 1 | 0.747 | 0.844 | 27.521 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ILE | 0 | 0.018 | 0.017 | 30.876 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | ALA | 0 | -0.029 | -0.020 | 28.402 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | GLU | -1 | -0.902 | -0.930 | 26.634 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | ALA | 0 | -0.024 | -0.003 | 30.830 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | LEU | 0 | -0.054 | -0.020 | 33.574 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | GLY | 0 | 0.003 | 0.009 | 34.219 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | ASP | -1 | -0.984 | -1.002 | 35.574 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | ALA | 0 | -0.017 | 0.007 | 38.266 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | THR | 0 | -0.031 | -0.019 | 39.513 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | GLY | 0 | 0.048 | 0.027 | 42.101 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | LEU | 0 | 0.002 | -0.024 | 43.459 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | ASP | -1 | -0.906 | -0.941 | 43.628 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | ALA | 0 | 0.005 | 0.005 | 39.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | LEU | 0 | -0.005 | -0.006 | 39.745 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | ARG | 1 | 0.819 | 0.884 | 41.336 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ILE | 0 | -0.045 | -0.013 | 36.825 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | LEU | 0 | 0.043 | 0.024 | 36.020 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | CYS | 0 | -0.006 | -0.025 | 37.559 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | ARG | 1 | 0.893 | 0.949 | 39.846 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | GLU | -1 | -0.858 | -0.913 | 34.278 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | VAL | 0 | 0.013 | 0.015 | 35.440 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | MET | 0 | -0.014 | 0.008 | 37.099 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | PRO | 0 | -0.010 | 0.011 | 39.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | ILE | 0 | 0.014 | 0.007 | 40.348 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | ASN | 0 | -0.042 | -0.028 | 37.481 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | GLU | -1 | -0.864 | -0.946 | 38.411 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | GLU | -1 | -0.768 | -0.852 | 31.436 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | GLN | 0 | 0.047 | 0.016 | 35.006 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | LEU | 0 | 0.006 | 0.018 | 36.616 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | LEU | 0 | -0.070 | -0.032 | 34.309 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLU | -1 | -0.818 | -0.898 | 31.190 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ALA | 0 | 0.051 | 0.034 | 34.137 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | ARG | 1 | 0.865 | 0.942 | 36.586 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | ILE | 0 | -0.055 | -0.019 | 30.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | ALA | 0 | 0.040 | 0.013 | 33.788 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ALA | 0 | -0.003 | 0.001 | 34.927 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | SER | 0 | -0.052 | -0.026 | 34.869 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | LEU | 0 | -0.032 | -0.012 | 30.774 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | TRP | 0 | 0.004 | -0.009 | 34.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | PRO | 0 | 0.008 | -0.004 | 36.822 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ARG | 1 | 0.809 | 0.877 | 33.402 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | ALA | 0 | 0.037 | 0.025 | 33.633 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | MET | 0 | -0.076 | -0.019 | 34.863 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | TYR | 0 | -0.073 | -0.032 | 37.024 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ASP | -1 | -0.828 | -0.926 | 30.845 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | GLU | -1 | -0.882 | -0.921 | 31.377 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | GLN | 0 | -0.046 | -0.022 | 24.660 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | MET | 0 | -0.087 | -0.055 | 28.355 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | ALA | 0 | 0.052 | 0.041 | 30.133 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | ALA | 0 | -0.076 | -0.038 | 27.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | THR | 0 | -0.040 | -0.042 | 25.084 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ASN | 0 | 0.058 | 0.057 | 28.084 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | ARG | 1 | 0.884 | 0.923 | 31.755 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | ARG | 1 | 0.934 | 0.978 | 25.284 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | THR | 0 | 0.045 | 0.033 | 29.618 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | MET | 0 | -0.028 | -0.009 | 31.214 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ASP | -1 | -0.782 | -0.885 | 33.679 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | ASN | 0 | 0.005 | 0.017 | 30.356 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | TRP | 0 | -0.006 | -0.028 | 31.778 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ARG | 1 | 0.803 | 0.860 | 35.412 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | GLU | -1 | -0.966 | -0.980 | 33.665 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLN | 0 | -0.015 | -0.007 | 32.494 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | MET | 0 | -0.017 | -0.010 | 36.834 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | ALA | 0 | 0.021 | 0.003 | 40.128 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | ILE | 0 | -0.029 | -0.003 | 36.715 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | PHE | 0 | -0.008 | -0.008 | 36.444 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | LEU | 0 | 0.005 | -0.011 | 42.135 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | GLU | -1 | -0.820 | -0.896 | 44.363 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | GLN | 0 | 0.015 | 0.007 | 40.686 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | ALA | 0 | 0.028 | 0.014 | 45.669 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | ARG | 1 | 0.734 | 0.842 | 48.203 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | GLU | -1 | -1.007 | -0.998 | 47.402 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | GLU | -1 | -0.919 | -0.972 | 46.381 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | GLY | 0 | -0.045 | -0.011 | 50.977 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | SER | 0 | -0.076 | -0.036 | 49.560 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | VAL | 0 | -0.045 | -0.018 | 50.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | GLY | 0 | 0.004 | -0.005 | 53.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ASP | -1 | -0.869 | -0.922 | 53.605 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | ILE | 0 | -0.042 | -0.020 | 48.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | ASP | -1 | -0.853 | -0.930 | 49.979 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | VAL | 0 | 0.040 | 0.008 | 44.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | THR | 0 | 0.005 | 0.000 | 44.674 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | ILE | 0 | -0.012 | -0.005 | 45.880 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | VAL | 0 | 0.010 | 0.015 | 47.280 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | VAL | 0 | 0.007 | 0.008 | 41.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | GLU | -1 | -0.798 | -0.865 | 42.911 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | GLN | 0 | -0.031 | -0.016 | 45.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | LEU | 0 | 0.028 | 0.017 | 43.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | LEU | 0 | 0.027 | 0.015 | 38.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | ASN | 0 | -0.070 | -0.062 | 42.280 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | MET | 0 | -0.036 | -0.003 | 44.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | MET | 0 | 0.017 | 0.003 | 40.102 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | MET | 0 | -0.017 | 0.002 | 37.727 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | GLY | 0 | 0.026 | 0.008 | 41.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | MET | 0 | -0.025 | -0.018 | 43.251 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | GLN | 0 | -0.044 | -0.017 | 38.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | ILE | 0 | -0.033 | -0.012 | 41.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | LEU | 0 | 0.019 | -0.001 | 43.695 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | GLY | 0 | 0.034 | 0.025 | 44.489 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | VAL | 0 | -0.057 | -0.027 | 40.739 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | LEU | 0 | -0.064 | -0.039 | 44.081 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | THR | 0 | -0.075 | -0.029 | 46.988 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | PRO | 0 | 0.039 | 0.019 | 46.928 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | GLY | 0 | -0.008 | -0.001 | 48.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | GLU | -1 | -0.955 | -0.990 | 52.467 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | THR | 0 | -0.033 | -0.015 | 47.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | SER | 0 | 0.013 | -0.009 | 47.608 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | SER | 0 | 0.010 | -0.018 | 44.312 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | GLU | -1 | -0.826 | -0.908 | 46.550 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | ARG | 1 | 0.897 | 0.958 | 49.588 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | GLN | 0 | -0.003 | -0.016 | 43.786 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | LEU | 0 | -0.014 | -0.009 | 44.218 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | GLU | -1 | -0.861 | -0.906 | 47.763 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | MET | 0 | -0.064 | -0.036 | 49.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | LEU | 0 | 0.018 | 0.009 | 44.316 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | GLU | -1 | -0.812 | -0.886 | 48.184 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | GLN | 0 | -0.083 | -0.061 | 50.736 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | PHE | 0 | -0.028 | -0.013 | 47.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | VAL | 0 | 0.016 | -0.008 | 47.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | ALA | 0 | -0.027 | -0.006 | 50.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 192 | ALA | 0 | -0.064 | -0.022 | 54.296 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | LEU | 0 | -0.038 | 0.015 | 49.426 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |