![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZYRRN
Calculation Name: 3AQ2-A-Xray317
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3AQ2
Chain ID: A
UniProt ID: Q44522
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 194 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2269793.511727 |
---|---|
FMO2-HF: Nuclear repulsion | 2192311.80775 |
FMO2-HF: Total energy | -77481.703977 |
FMO2-MP2: Total energy | -77707.621262 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F016005/ligand_interaction/ligand_F016005.png)
Ligand Interaction
![ligand interaction](./Kdata/F016005/ligand_interaction/ligand_interaction_F016005.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:ACE )
Summations of interaction energy for
fragment #1(A:0:ACE )
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. |
-1.039 | 0.523 | 1.825 | -1.923 | -1.464 | -0.015 |
Interaction energy analysis for fragmet #1(A:0:ACE )
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 | THR | 0 | 0.052 | 0.034 | 3.877 | 1.227 | 1.817 | -0.004 | -0.292 | -0.294 | 0.000 |
4 | A | 3 | VAL | 0 | 0.104 | 0.046 | 7.081 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | PRO | 0 | -0.055 | -0.032 | 9.481 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | THR | 0 | -0.050 | -0.026 | 7.455 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | TRP | 0 | -0.056 | -0.015 | 9.221 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | GLN | 0 | -0.011 | -0.002 | 10.639 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | VAL | 0 | 0.021 | 0.022 | 14.143 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | ARG | 1 | 0.839 | 0.913 | 11.891 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ASP | -1 | -0.764 | -0.868 | 17.722 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | LEU | 0 | -0.035 | -0.024 | 19.781 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | ARG | 1 | 0.796 | 0.866 | 23.238 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | ARG | 1 | 0.928 | 0.967 | 26.382 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ILE | 0 | -0.023 | 0.008 | 24.038 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | LEU | 0 | 0.046 | 0.010 | 27.246 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | ARG | 1 | 0.905 | 0.958 | 29.836 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | VAL | 0 | 0.048 | 0.021 | 28.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | SER | 0 | -0.024 | -0.023 | 27.741 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | GLU | -1 | -0.851 | -0.914 | 26.270 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | LEU | 0 | 0.038 | 0.023 | 23.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | SER | 0 | -0.021 | -0.007 | 22.965 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | GLN | 0 | -0.028 | -0.020 | 21.860 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | HIS | 0 | 0.034 | 0.010 | 19.929 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | LEU | 0 | -0.022 | -0.001 | 18.312 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | ARG | 1 | 0.941 | 0.977 | 17.291 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | GLN | 0 | -0.033 | -0.027 | 13.813 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ALA | 0 | 0.033 | 0.023 | 13.854 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | ARG | 1 | 0.866 | 0.919 | 12.554 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | THR | 0 | -0.047 | -0.026 | 11.431 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ASP | -1 | -0.806 | -0.892 | 9.712 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | PHE | 0 | 0.012 | 0.006 | 7.997 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | ARG | 1 | 0.859 | 0.929 | 6.892 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | SER | 0 | -0.087 | -0.055 | 5.858 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | THR | 0 | -0.058 | -0.026 | 3.680 | 0.121 | 0.497 | 0.006 | -0.103 | -0.279 | 0.000 |
36 | A | 35 | LEU | 0 | -0.018 | 0.000 | 2.554 | -2.276 | -1.920 | 1.795 | -1.424 | -0.726 | -0.015 |
37 | A | 36 | SER | 0 | 0.018 | 0.018 | 3.216 | 0.102 | 0.340 | 0.028 | -0.094 | -0.172 | 0.000 |
38 | A | 37 | GLN | 0 | 0.051 | 0.020 | 4.933 | -0.250 | -0.248 | 0.000 | -0.010 | 0.007 | 0.000 |
39 | A | 38 | LEU | 0 | -0.024 | 0.001 | 7.179 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | VAL | 0 | -0.014 | 0.000 | 6.700 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | TYR | 0 | 0.077 | 0.054 | 8.471 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | PHE | 0 | -0.033 | -0.043 | 9.542 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | ASN | 0 | -0.018 | -0.006 | 12.072 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | ARG | 1 | 0.869 | 0.948 | 11.313 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | SER | 0 | 0.000 | -0.022 | 16.866 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | VAL | 0 | -0.044 | -0.037 | 19.578 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | VAL | 0 | -0.032 | -0.004 | 22.708 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ASN | 0 | 0.020 | -0.007 | 20.542 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | PRO | 0 | 0.053 | 0.028 | 19.444 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | ASN | 0 | -0.054 | -0.028 | 17.416 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | GLU | -1 | -0.991 | -0.987 | 15.170 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | TYR | 0 | -0.088 | -0.055 | 8.640 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | ASP | -1 | -0.773 | -0.882 | 14.855 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | ASP | -1 | -0.804 | -0.903 | 15.893 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | GLU | -1 | -0.822 | -0.859 | 16.485 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | TYR | 0 | -0.025 | -0.030 | 11.982 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LEU | 0 | -0.041 | -0.031 | 11.176 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | 0.006 | 0.025 | 11.370 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | SER | 0 | -0.004 | -0.034 | 8.590 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ASP | -1 | -0.874 | -0.925 | 11.796 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | GLN | 0 | -0.043 | -0.020 | 13.695 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ARG | 1 | 0.926 | 0.959 | 15.832 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | LEU | 0 | 0.014 | 0.009 | 15.584 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | THR | 0 | -0.030 | -0.021 | 18.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | TYR | 0 | -0.012 | -0.014 | 20.925 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | VAL | 0 | 0.062 | 0.031 | 22.928 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | TYR | 0 | -0.034 | -0.029 | 25.163 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | VAL | 0 | 0.016 | 0.035 | 26.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ASP | -1 | -0.716 | -0.839 | 29.333 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | GLU | -1 | -0.918 | -0.979 | 29.729 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | VAL | 0 | 0.000 | 0.004 | 29.309 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | THR | 0 | 0.001 | -0.034 | 27.303 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ALA | 0 | -0.006 | 0.001 | 25.570 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | GLN | 0 | 0.015 | 0.027 | 24.448 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | LEU | 0 | 0.010 | 0.006 | 24.678 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | CYS | 0 | 0.006 | 0.004 | 22.714 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | GLY | 0 | 0.017 | -0.001 | 20.330 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | LEU | 0 | -0.078 | -0.048 | 19.491 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | ASN | 0 | -0.070 | -0.033 | 20.620 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | ARG | 1 | 0.854 | 0.958 | 13.910 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | LEU | 0 | 0.049 | 0.021 | 18.414 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | LEU | 0 | -0.008 | -0.007 | 20.343 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | PRO | 0 | 0.022 | 0.013 | 22.362 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | SER | 0 | -0.038 | -0.017 | 26.048 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | ASN | 0 | -0.030 | -0.034 | 28.226 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | SER | 0 | 0.054 | 0.017 | 30.695 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | PRO | 0 | 0.007 | 0.017 | 32.147 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ALA | 0 | -0.003 | -0.009 | 32.840 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | PHE | 0 | -0.008 | -0.008 | 28.302 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | GLY | 0 | 0.038 | 0.037 | 27.733 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | THR | 0 | -0.036 | -0.033 | 24.044 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | VAL | 0 | -0.044 | -0.022 | 25.891 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | ALA | 0 | -0.001 | 0.003 | 23.529 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | THR | 0 | 0.021 | 0.016 | 25.484 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | ALA | 0 | 0.001 | -0.011 | 24.405 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | MET | 0 | -0.055 | -0.011 | 25.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | PRO | 0 | 0.012 | 0.025 | 25.640 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | PRO | 0 | 0.046 | 0.010 | 25.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | TRP | 0 | 0.000 | 0.005 | 24.298 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | LEU | 0 | -0.111 | -0.043 | 30.580 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | LEU | 0 | 0.021 | -0.008 | 32.220 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | ASP | -1 | -0.804 | -0.888 | 34.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | PRO | 0 | 0.028 | 0.001 | 33.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | GLN | 0 | -0.015 | -0.016 | 35.656 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | GLU | -1 | -0.887 | -0.940 | 37.777 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | MET | 0 | -0.026 | -0.019 | 31.355 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | ASN | 0 | -0.023 | -0.018 | 35.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ALA | 0 | 0.040 | 0.028 | 36.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | ILE | 0 | -0.012 | -0.009 | 34.601 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | LEU | 0 | -0.027 | -0.019 | 30.919 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | GLN | 0 | -0.046 | -0.018 | 34.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | GLN | 0 | -0.010 | 0.007 | 38.072 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | SER | 0 | -0.079 | -0.033 | 33.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | CYS | 0 | -0.029 | 0.024 | 31.705 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | GLY | 0 | 0.047 | 0.039 | 34.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | GLN | 0 | 0.002 | -0.007 | 36.073 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | GLY | 0 | -0.009 | -0.021 | 36.929 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | GLY | 0 | 0.004 | 0.028 | 32.595 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | PHE | 0 | -0.037 | -0.025 | 29.800 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | VAL | 0 | -0.027 | -0.002 | 29.488 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | ASN | 0 | 0.022 | -0.012 | 32.282 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | TYR | 0 | 0.014 | -0.051 | 29.536 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | HIS | 0 | -0.013 | -0.020 | 36.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | HIS | 0 | -0.038 | -0.002 | 38.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | GLY | 0 | 0.022 | 0.029 | 39.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | PRO | 0 | 0.026 | 0.002 | 37.249 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | SER | 0 | -0.029 | 0.004 | 36.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | THR | 0 | -0.022 | -0.031 | 34.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ASN | 0 | -0.008 | -0.012 | 31.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | GLY | 0 | 0.025 | 0.019 | 31.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | PHE | 0 | -0.024 | -0.013 | 27.834 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | PHE | 0 | 0.021 | 0.005 | 22.135 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | LEU | 0 | 0.031 | 0.020 | 21.320 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | ALA | 0 | -0.024 | -0.016 | 19.106 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | ILE | 0 | 0.024 | 0.004 | 16.912 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | LEU | 0 | -0.019 | -0.001 | 12.080 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | MET | 0 | -0.011 | 0.030 | 15.802 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | SER | 0 | 0.036 | -0.011 | 15.786 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | GLN | 0 | 0.008 | -0.009 | 16.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | LEU | 0 | -0.042 | -0.010 | 18.663 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | PHE | 0 | -0.058 | -0.028 | 19.679 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | ILE | 0 | 0.062 | 0.043 | 22.598 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | ARG | 1 | 0.859 | 0.900 | 25.439 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | ILE | 0 | -0.001 | 0.004 | 27.286 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | ARG | 1 | 0.810 | 0.879 | 30.493 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | THR | 0 | -0.045 | -0.031 | 30.737 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ASP | -1 | -0.761 | -0.830 | 32.491 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | VAL | 0 | -0.002 | -0.019 | 33.328 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | ILE | 0 | 0.032 | 0.017 | 34.366 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ARG | 1 | 0.861 | 0.918 | 33.743 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | GLY | 0 | 0.016 | 0.009 | 36.499 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | GLN | 0 | -0.022 | 0.004 | 31.524 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | GLY | 0 | 0.021 | 0.018 | 31.875 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | TYR | 0 | -0.048 | -0.038 | 28.023 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | GLY | 0 | 0.001 | 0.002 | 27.342 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | TRP | 0 | 0.006 | -0.002 | 27.751 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | TYR | 0 | 0.027 | -0.008 | 24.004 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | ALA | 0 | 0.034 | 0.018 | 26.366 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | ARG | 1 | 0.810 | 0.904 | 20.532 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | GLN | 0 | 0.048 | 0.007 | 24.829 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | GLY | 0 | 0.072 | 0.021 | 27.581 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | ASN | 0 | -0.112 | -0.049 | 30.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | TYR | 0 | -0.015 | -0.016 | 30.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | VAL | 0 | -0.004 | -0.005 | 32.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | GLU | -1 | -0.957 | -0.969 | 27.430 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | GLU | -1 | -0.813 | -0.911 | 30.628 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | GLY | 0 | -0.064 | -0.029 | 32.111 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | NME | 0 | -0.036 | -0.011 | 33.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 179 | ACE | 0 | -0.018 | -0.022 | 32.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 180 | GLU | -1 | -0.785 | -0.889 | 25.457 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 181 | THR | 0 | -0.031 | -0.017 | 25.957 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 182 | ARG | 1 | 0.788 | 0.891 | 21.071 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 183 | GLU | -1 | -0.772 | -0.852 | 21.230 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 184 | PHE | 0 | -0.014 | -0.013 | 20.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 185 | GLN | 0 | -0.012 | 0.001 | 19.079 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 186 | LEU | 0 | 0.030 | 0.011 | 23.088 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 187 | SER | 0 | 0.020 | 0.004 | 26.006 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 188 | ASP | -1 | -0.810 | -0.883 | 27.171 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 189 | LEU | 0 | -0.045 | -0.016 | 25.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 190 | ILE | 0 | -0.045 | 0.002 | 20.704 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 191 | HIS | 0 | 0.003 | 0.002 | 14.817 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 192 | TYR | 0 | 0.003 | -0.034 | 16.587 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 193 | PRO | 0 | -0.017 | -0.009 | 12.350 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 194 | ILE | 0 | -0.003 | 0.018 | 14.665 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 195 | VAL | 0 | -0.028 | -0.007 | 13.202 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 196 | ALA | 0 | -0.001 | -0.023 | 15.071 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 197 | LEU | 0 | 0.002 | 0.025 | 18.309 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 198 | GLY | 0 | 0.020 | -0.001 | 21.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 199 | SER | 0 | 0.027 | 0.019 | 25.065 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 200 | CYS | 0 | -0.008 | -0.011 | 28.569 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 201 | HIS | 0 | -0.032 | -0.002 | 30.768 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 202 | LEU | 0 | -0.034 | -0.014 | 28.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 203 | THR | 0 | -0.012 | -0.007 | 32.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 204 | ARG | 0 | 0.045 | 0.021 | 33.011 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |