![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LN149
Calculation Name: 3CTA-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CTA
Chain ID: A
UniProt ID: Q9HJA6
Base Structure: X-ray
Registration Date: 2023-09-24
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 | OptH |
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 | 192 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2004517.348176 |
---|---|
FMO2-HF: Nuclear repulsion | 1929494.760411 |
FMO2-HF: Total energy | -75022.587765 |
FMO2-MP2: Total energy | -75245.173946 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F038477/ligand_interaction/ligand_F038477.png)
Ligand Interaction
![ligand interaction](./Kdata/F038477/ligand_interaction/ligand_interaction_F038477.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:5:ASP)
Summations of interaction energy for
fragment #1(A:5:ASP)
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. |
-186.848 | -176.486 | 7.445 | -8.958 | -8.851 | 0.069 |
Interaction energy analysis for fragmet #1(A:5:ASP)
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 | 7 | TYR | 0 | -0.018 | -0.032 | 3.205 | -11.525 | -8.192 | 0.257 | -1.568 | -2.023 | 0.011 |
4 | A | 8 | TYR | 0 | 0.053 | 0.051 | 1.911 | -13.034 | -12.273 | 6.889 | -3.986 | -3.664 | 0.025 |
5 | A | 9 | ARG | 1 | 0.908 | 0.949 | 2.724 | -92.234 | -85.966 | 0.299 | -3.404 | -3.164 | 0.033 |
6 | A | 10 | ALA | 0 | 0.017 | 0.014 | 5.405 | -7.017 | -7.017 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | ILE | 0 | 0.008 | 0.002 | 6.616 | -4.313 | -4.313 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | LYS | 1 | 0.966 | 0.986 | 7.476 | -38.040 | -38.040 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | LYS | 1 | 0.917 | 0.967 | 9.130 | -29.424 | -29.424 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ILE | 0 | -0.027 | -0.017 | 11.130 | -2.705 | -2.705 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | LYS | 1 | 0.873 | 0.924 | 12.250 | -19.306 | -19.306 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | GLU | -1 | -0.911 | -0.955 | 12.830 | 22.965 | 22.965 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | ALA | 0 | -0.026 | -0.021 | 14.893 | -1.348 | -1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ALA | 0 | -0.089 | -0.028 | 16.625 | -1.102 | -1.102 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | GLU | -1 | -0.914 | -0.954 | 18.211 | 12.855 | 12.855 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ALA | 0 | 0.002 | 0.002 | 19.203 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | SER | 0 | -0.049 | -0.011 | 21.495 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | ASN | 0 | 0.057 | 0.016 | 17.929 | 1.454 | 1.454 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | ARG | 1 | 0.919 | 0.966 | 18.515 | -12.218 | -12.218 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | ALA | 0 | 0.090 | 0.042 | 17.674 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | TYR | 0 | -0.011 | -0.009 | 19.754 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | LEU | 0 | 0.031 | 0.023 | 15.366 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | THR | 0 | 0.022 | 0.031 | 19.332 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | SER | 0 | 0.063 | 0.013 | 16.575 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | SER | 0 | 0.014 | 0.003 | 16.718 | 1.054 | 1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | LYS | 1 | 0.988 | 1.006 | 17.991 | -15.269 | -15.269 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | LEU | 0 | 0.030 | 0.013 | 11.585 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | ALA | 0 | -0.021 | -0.017 | 13.525 | 1.765 | 1.765 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | ASP | -1 | -0.917 | -0.955 | 13.762 | 19.006 | 19.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | MET | 0 | -0.077 | -0.035 | 13.690 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | LEU | 0 | -0.051 | -0.035 | 8.191 | 1.258 | 1.258 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | GLY | 0 | 0.022 | 0.047 | 9.731 | 2.547 | 2.547 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | ILE | 0 | -0.055 | -0.020 | 9.048 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | SER | 0 | 0.071 | 0.029 | 12.207 | -1.260 | -1.260 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | GLN | 0 | 0.068 | 0.003 | 14.735 | 0.930 | 0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | GLN | 0 | 0.011 | 0.002 | 16.876 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | SER | 0 | 0.023 | 0.009 | 11.522 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | ALA | 0 | 0.031 | 0.028 | 12.176 | 1.243 | 1.243 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | SER | 0 | -0.058 | -0.042 | 13.442 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | ARG | 1 | 0.836 | 0.888 | 11.915 | -20.575 | -20.575 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ILE | 0 | 0.048 | 0.030 | 8.092 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | ILE | 0 | 0.003 | 0.002 | 10.679 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | ILE | 0 | -0.012 | -0.009 | 13.300 | -0.765 | -0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | ASP | -1 | -0.768 | -0.837 | 10.219 | 22.098 | 22.098 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | LEU | 0 | -0.007 | -0.005 | 7.581 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | GLU | -1 | -0.865 | -0.917 | 11.210 | 15.135 | 15.135 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | LYS | 1 | 0.919 | 0.955 | 14.924 | -16.272 | -16.272 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | ASN | 0 | -0.064 | -0.030 | 11.654 | -1.386 | -1.386 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | GLY | 0 | 0.043 | 0.024 | 13.237 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | TYR | 0 | 0.001 | 0.023 | 8.623 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | ILE | 0 | 0.001 | -0.009 | 11.945 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | THR | 0 | 0.024 | 0.013 | 14.609 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ARG | 1 | 0.876 | 0.931 | 17.918 | -15.817 | -15.817 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | THR | 0 | -0.015 | -0.012 | 19.699 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | VAL | 0 | 0.031 | 0.014 | 23.350 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | THR | 0 | -0.002 | 0.002 | 25.729 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | LYS | 1 | 1.001 | 0.972 | 28.611 | -8.876 | -8.876 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | ARG | 1 | 0.953 | 0.989 | 29.127 | -10.286 | -10.286 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | GLY | 0 | 0.033 | 0.027 | 26.189 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | GLN | 0 | -0.039 | -0.034 | 19.222 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | ILE | 0 | -0.040 | -0.021 | 21.351 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | LEU | 0 | 0.002 | 0.005 | 15.053 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | ASN | 0 | -0.026 | -0.024 | 18.070 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | ILE | 0 | 0.003 | 0.020 | 12.109 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | THR | 0 | -0.032 | -0.044 | 14.874 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLU | -1 | -0.752 | -0.869 | 15.457 | 15.414 | 15.414 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | LYS | 1 | 0.961 | 1.000 | 11.938 | -19.553 | -19.553 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | GLY | 0 | -0.003 | -0.009 | 10.863 | 1.534 | 1.534 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | LEU | 0 | -0.024 | -0.027 | 10.935 | 1.668 | 1.668 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | ASP | -1 | -0.782 | -0.856 | 12.471 | 19.860 | 19.860 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | VAL | 0 | -0.034 | 0.004 | 6.207 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | LEU | 0 | -0.049 | -0.019 | 8.005 | 1.913 | 1.913 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | TYR | 0 | 0.024 | -0.002 | 10.035 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | THR | 0 | 0.005 | -0.008 | 9.823 | -1.225 | -1.225 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | GLU | -1 | -0.944 | -0.948 | 6.432 | 38.680 | 38.680 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | PHE | 0 | -0.031 | -0.016 | 9.460 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | ALA | 0 | 0.022 | 0.020 | 12.635 | -1.094 | -1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | ASP | -1 | -0.873 | -0.943 | 9.759 | 24.072 | 24.072 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | LEU | 0 | -0.033 | -0.024 | 9.839 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | SER | 0 | -0.044 | -0.020 | 13.490 | -1.407 | -1.407 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | ARG | 1 | 0.881 | 0.947 | 13.016 | -20.894 | -20.894 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ILE | 0 | -0.066 | -0.036 | 12.591 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | LEU | 0 | -0.030 | -0.012 | 14.345 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | ALA | 0 | -0.020 | 0.007 | 17.907 | -0.746 | -0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | ILE | 0 | -0.041 | -0.026 | 17.603 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | LYN | 0 | 0.023 | 0.001 | 20.865 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | ASN | 0 | -0.001 | -0.006 | 19.047 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | ASN | 0 | 0.006 | 0.006 | 22.417 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | VAL | 0 | -0.014 | 0.003 | 22.695 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | VAL | 0 | 0.031 | 0.025 | 25.960 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | ILE | 0 | -0.029 | -0.009 | 25.820 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | THR | 0 | -0.017 | -0.022 | 28.981 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | GLY | 0 | 0.019 | 0.002 | 31.173 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | THR | 0 | -0.071 | -0.025 | 33.187 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | VAL | 0 | 0.011 | 0.013 | 35.091 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | THR | 0 | -0.044 | -0.020 | 33.901 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | SER | 0 | 0.015 | 0.011 | 37.178 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 114 | GLN | 0 | 0.032 | -0.002 | 32.615 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 115 | TYR | 0 | -0.006 | -0.031 | 26.281 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 116 | ILE | 0 | 0.023 | 0.004 | 31.738 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 117 | ILE | 0 | 0.068 | 0.040 | 34.937 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 118 | GLN | 0 | 0.030 | 0.016 | 28.304 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 119 | PHE | 0 | -0.008 | 0.001 | 28.813 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 120 | GLN | 0 | 0.032 | 0.010 | 32.803 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 121 | GLU | -1 | -0.970 | -0.975 | 33.685 | 8.067 | 8.067 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 122 | LYS | 1 | 0.830 | 0.912 | 26.419 | -10.694 | -10.694 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 123 | LEU | 0 | -0.081 | -0.034 | 28.812 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 124 | GLY | 0 | 0.010 | 0.026 | 32.629 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 125 | ILE | 0 | -0.048 | -0.027 | 34.145 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 126 | ILE | 0 | 0.011 | -0.005 | 37.513 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 127 | PRO | 0 | -0.030 | -0.007 | 35.519 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 128 | TYR | 0 | 0.058 | 0.047 | 37.505 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 129 | LEU | 0 | -0.034 | -0.022 | 39.081 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 130 | GLY | 0 | -0.014 | -0.012 | 37.894 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 131 | THR | 0 | -0.050 | -0.021 | 33.031 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 132 | LEU | 0 | 0.015 | 0.021 | 34.020 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 133 | ASN | 0 | 0.042 | 0.009 | 32.453 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 134 | ILE | 0 | -0.009 | -0.007 | 31.497 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 135 | LYS | 1 | 0.940 | 0.986 | 30.632 | -8.946 | -8.946 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 136 | VAL | 0 | 0.004 | 0.002 | 26.785 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 137 | ASP | -1 | -0.788 | -0.866 | 29.579 | 9.293 | 9.293 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 138 | GLN | 0 | 0.029 | -0.027 | 27.887 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 139 | ALA | 0 | 0.001 | -0.002 | 26.931 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | SER | 0 | 0.041 | 0.029 | 26.921 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | LEU | 0 | -0.020 | 0.001 | 23.369 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | PRO | 0 | -0.028 | -0.020 | 20.963 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | GLU | -1 | -0.850 | -0.920 | 20.641 | 13.782 | 13.782 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | LEU | 0 | 0.001 | 0.004 | 22.102 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | ARG | 1 | 0.766 | 0.845 | 17.610 | -14.173 | -14.173 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | LYS | 1 | 0.948 | 0.981 | 17.366 | -13.433 | -13.433 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | ILE | 0 | -0.001 | 0.004 | 17.895 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | ARG | 1 | 0.888 | 0.940 | 17.455 | -14.211 | -14.211 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 149 | GLY | 0 | 0.060 | 0.057 | 14.237 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 150 | PHE | 0 | -0.004 | -0.010 | 14.470 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 151 | ARG | 1 | 0.942 | 0.954 | 13.028 | -18.818 | -18.818 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 152 | GLY | 0 | 0.031 | 0.028 | 18.031 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 153 | ILE | 0 | -0.019 | -0.021 | 21.776 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 154 | HIS | 0 | -0.029 | -0.015 | 20.534 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 155 | ILE | 0 | -0.036 | -0.009 | 23.230 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 156 | GLU | -1 | -0.902 | -0.958 | 23.708 | 12.378 | 12.378 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 157 | GLY | 0 | 0.055 | 0.030 | 24.161 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 158 | PHE | 0 | -0.036 | -0.025 | 25.456 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 159 | LYS | 1 | 0.949 | 0.976 | 27.963 | -9.366 | -9.366 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 160 | THR | 0 | 0.031 | 0.014 | 29.854 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 161 | GLU | -1 | -0.954 | -1.002 | 33.117 | 7.639 | 7.639 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 162 | ASP | -1 | -0.814 | -0.880 | 33.896 | 8.612 | 8.612 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 163 | ARG | 1 | 0.763 | 0.874 | 29.082 | -8.757 | -8.757 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 164 | THR | 0 | -0.004 | 0.006 | 24.486 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 165 | PHE | 0 | -0.015 | -0.006 | 26.254 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 166 | GLY | 0 | -0.025 | -0.016 | 22.841 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 167 | SER | 0 | 0.053 | 0.027 | 20.996 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 168 | VAL | 0 | -0.052 | -0.023 | 22.236 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 169 | LYS | 1 | 0.810 | 0.921 | 16.542 | -15.798 | -15.798 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 170 | ALA | 0 | 0.036 | 0.015 | 22.635 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 171 | PHE | 0 | -0.027 | -0.015 | 19.794 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 172 | PRO | 0 | 0.038 | 0.029 | 25.805 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 173 | ALA | 0 | -0.018 | -0.010 | 28.393 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 174 | LYS | 1 | 0.949 | 0.974 | 30.660 | -9.009 | -9.009 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 175 | ILE | 0 | 0.047 | 0.024 | 33.771 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 176 | GLN | 0 | -0.002 | -0.006 | 36.119 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 177 | ASN | 0 | 0.010 | -0.011 | 37.688 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 178 | ILE | 0 | -0.010 | 0.013 | 38.547 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 179 | PRO | 0 | 0.001 | -0.008 | 35.176 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 180 | CYS | 0 | -0.050 | 0.001 | 33.677 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 181 | PHE | 0 | 0.054 | 0.015 | 29.131 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 182 | VAL | 0 | 0.006 | 0.011 | 25.623 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 183 | ILE | 0 | 0.007 | 0.009 | 26.366 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 184 | MET | 0 | -0.003 | 0.003 | 21.092 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 185 | PRO | 0 | 0.043 | 0.023 | 21.265 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 186 | GLU | -1 | -0.807 | -0.890 | 17.227 | 14.514 | 14.514 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 187 | ARG | 1 | 0.830 | 0.912 | 16.673 | -12.534 | -12.534 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 188 | THR | 0 | -0.009 | 0.000 | 15.223 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 189 | VAL | 0 | 0.034 | 0.026 | 17.791 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 190 | TYR | 0 | -0.132 | -0.122 | 14.254 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 191 | THR | 0 | 0.018 | 0.013 | 20.820 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 192 | ASP | -1 | -0.898 | -0.959 | 24.136 | 10.756 | 10.756 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 193 | VAL | 0 | -0.016 | -0.011 | 26.538 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 194 | ILE | 0 | -0.041 | -0.016 | 25.598 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 195 | GLU | -1 | -0.868 | -0.939 | 28.085 | 9.340 | 9.340 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 196 | ILE | 0 | -0.056 | -0.029 | 29.288 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 197 | ILE | 0 | 0.011 | 0.006 | 31.323 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 198 | SER | 0 | 0.005 | -0.024 | 33.692 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 199 | ASP | -1 | -0.881 | -0.927 | 36.408 | 7.409 | 7.409 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 212 | ASP | -1 | -0.890 | -0.937 | 40.752 | 7.137 | 7.137 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 213 | ARG | 1 | 0.797 | 0.857 | 34.767 | -8.412 | -8.412 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 214 | VAL | 0 | 0.022 | 0.009 | 34.370 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 215 | SER | 0 | -0.018 | -0.013 | 33.706 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 216 | VAL | 0 | -0.004 | -0.006 | 30.356 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 217 | GLU | -1 | -0.888 | -0.934 | 30.143 | 9.675 | 9.675 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 218 | VAL | 0 | -0.017 | -0.032 | 25.145 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 219 | TYR | 0 | -0.070 | -0.030 | 26.441 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 220 | THR | 0 | -0.037 | -0.025 | 20.924 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |