![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6YZ5Z
Calculation Name: 3CUQ-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CUQ
Chain ID: C
UniProt ID: Q96H20
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 173 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1842364.548555 |
---|---|
FMO2-HF: Nuclear repulsion | 1771194.149045 |
FMO2-HF: Total energy | -71170.399509 |
FMO2-MP2: Total energy | -71379.613395 |
3D Structure
Ligand structure
![ligand structure](./data_download/6YZ5Z/ligand_interaction/6YZ5Z_ligand.png)
Ligand Interaction
![ligand interaction](./data_download/6YZ5Z/ligand_interaction/6YZ5Z_ligand_interaction.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(C:4:SER)
Summations of interaction energy for
fragment #1(C:4: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. |
-1.1 | 0.614 | 0.003 | -0.723 | -0.994 | 0.002 |
Interaction energy analysis for fragmet #1(C:4: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 | C | 6 | GLU | -1 | -0.763 | -0.835 | 3.798 | -4.161 | -2.635 | -0.003 | -0.671 | -0.852 | 0.002 |
4 | C | 7 | TRP | 0 | -0.022 | -0.009 | 6.069 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 8 | PRO | 0 | 0.022 | 0.018 | 9.778 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 9 | TRP | 0 | 0.033 | -0.007 | 12.271 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 10 | GLN | 0 | 0.032 | 0.009 | 14.824 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 11 | TYR | 0 | 0.008 | -0.014 | 13.420 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 12 | ARG | 1 | 0.782 | 0.852 | 9.635 | 1.264 | 1.264 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 13 | PHE | 0 | 0.035 | 0.017 | 16.776 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 14 | PRO | 0 | 0.025 | 0.004 | 20.222 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 15 | PRO | 0 | 0.008 | 0.001 | 22.981 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 16 | PHE | 0 | 0.012 | 0.021 | 17.311 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 17 | PHE | 0 | -0.014 | 0.004 | 17.686 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 18 | THR | 0 | -0.010 | -0.013 | 23.421 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 19 | LEU | 0 | 0.011 | 0.029 | 27.075 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 20 | GLN | 0 | 0.010 | 0.004 | 26.996 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 21 | PRO | 0 | 0.055 | 0.035 | 29.629 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 22 | ASN | 0 | 0.007 | 0.003 | 31.104 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 23 | VAL | 0 | 0.043 | 0.022 | 30.855 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 24 | ASP | -1 | -0.773 | -0.874 | 29.867 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 25 | THR | 0 | -0.068 | -0.061 | 26.442 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 26 | ARG | 1 | 0.879 | 0.936 | 25.932 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 27 | GLN | 0 | 0.013 | 0.000 | 26.123 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 28 | LYS | 1 | 0.916 | 0.957 | 22.474 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 29 | GLN | 0 | -0.048 | -0.031 | 21.687 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 30 | LEU | 0 | 0.039 | 0.008 | 21.375 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 31 | ALA | 0 | 0.021 | 0.027 | 21.178 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 32 | ALA | 0 | 0.001 | 0.000 | 17.549 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 33 | TRP | 0 | -0.014 | -0.022 | 16.687 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 34 | CYS | 0 | -0.037 | -0.014 | 17.389 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 35 | SER | 0 | 0.031 | 0.013 | 13.692 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 36 | LEU | 0 | -0.041 | 0.011 | 11.761 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 37 | VAL | 0 | 0.044 | 0.016 | 12.592 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 38 | LEU | 0 | 0.005 | 0.017 | 13.866 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 39 | SER | 0 | -0.010 | -0.033 | 9.084 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 40 | PHE | 0 | 0.036 | 0.012 | 8.892 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 41 | CYS | 0 | -0.038 | -0.012 | 10.063 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 42 | ARG | 1 | 0.928 | 0.975 | 7.681 | -1.014 | -1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 43 | LEU | 0 | -0.054 | -0.015 | 3.656 | 0.346 | 0.534 | 0.006 | -0.052 | -0.142 | 0.000 |
41 | C | 44 | HIS | 0 | -0.049 | -0.049 | 7.425 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 45 | LYS | 1 | 0.945 | 0.979 | 9.416 | -1.091 | -1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 46 | GLN | 0 | 0.009 | 0.014 | 12.512 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 47 | SER | 0 | 0.020 | 0.011 | 15.389 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 48 | SER | 0 | -0.037 | -0.044 | 18.169 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 49 | MET | 0 | -0.025 | 0.016 | 16.543 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 50 | THR | 0 | 0.006 | 0.001 | 21.431 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 51 | VAL | 0 | 0.019 | -0.004 | 23.138 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 52 | MET | 0 | -0.023 | -0.012 | 24.392 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 53 | GLU | -1 | -0.859 | -0.924 | 20.104 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 54 | ALA | 0 | 0.038 | 0.012 | 19.599 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 55 | GLN | 0 | -0.078 | -0.026 | 20.088 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 56 | GLU | -1 | -0.784 | -0.876 | 21.717 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 57 | SER | 0 | -0.017 | -0.003 | 16.419 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 58 | PRO | 0 | 0.023 | -0.008 | 13.586 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 59 | LEU | 0 | -0.039 | 0.011 | 13.675 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 60 | PHE | 0 | 0.048 | 0.006 | 15.069 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 61 | ASN | 0 | 0.000 | -0.007 | 18.058 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 62 | ASN | 0 | 0.070 | 0.062 | 16.164 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 63 | VAL | 0 | 0.050 | 0.011 | 18.290 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 64 | LYS | 1 | 0.840 | 0.907 | 16.946 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 65 | LEU | 0 | 0.004 | 0.011 | 18.738 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 66 | GLN | 0 | -0.041 | -0.015 | 20.518 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 67 | ARG | 1 | 0.886 | 0.945 | 21.762 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 68 | LYS | 1 | 0.864 | 0.913 | 21.352 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 69 | LEU | 0 | -0.034 | 0.008 | 21.483 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 70 | PRO | 0 | -0.012 | -0.001 | 23.923 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 71 | VAL | 0 | 0.075 | 0.031 | 26.578 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 72 | GLU | -1 | -0.810 | -0.894 | 27.944 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 73 | SER | 0 | -0.030 | -0.045 | 25.811 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 74 | ILE | 0 | 0.016 | 0.009 | 22.388 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 75 | GLN | 0 | 0.024 | 0.011 | 24.440 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 76 | ILE | 0 | -0.038 | -0.010 | 26.896 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 77 | VAL | 0 | 0.004 | -0.002 | 20.472 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 78 | LEU | 0 | 0.023 | 0.015 | 21.268 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 79 | GLU | -1 | -0.785 | -0.874 | 23.995 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 80 | GLU | -1 | -0.854 | -0.914 | 24.421 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 81 | LEU | 0 | 0.016 | 0.009 | 19.440 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 82 | ARG | 1 | 0.844 | 0.926 | 23.290 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 83 | LYS | 1 | 0.779 | 0.873 | 26.258 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 84 | LYS | 1 | 0.815 | 0.900 | 22.205 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 85 | GLY | 0 | 0.028 | 0.022 | 24.496 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 86 | ASN | 0 | -0.054 | -0.047 | 19.018 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 87 | LEU | 0 | -0.033 | 0.000 | 20.966 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 88 | GLU | -1 | -0.791 | -0.860 | 23.381 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 89 | TRP | 0 | -0.030 | -0.024 | 26.044 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 90 | LEU | 0 | 0.008 | 0.016 | 25.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 91 | ASP | -1 | -0.819 | -0.921 | 29.271 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 92 | LYS | 1 | 0.887 | 0.943 | 31.636 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 93 | SER | 0 | -0.009 | -0.002 | 33.950 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 94 | LYS | 1 | 0.837 | 0.926 | 30.284 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 95 | SER | 0 | 0.036 | 0.026 | 29.680 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 96 | SER | 0 | -0.007 | -0.020 | 26.182 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 97 | PHE | 0 | -0.004 | -0.020 | 20.429 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 98 | LEU | 0 | 0.069 | 0.057 | 21.215 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 99 | ILE | 0 | -0.047 | -0.045 | 16.631 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 100 | MET | 0 | 0.023 | 0.017 | 18.336 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 101 | TRP | 0 | 0.016 | -0.007 | 13.005 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 102 | ARG | 1 | 0.769 | 0.857 | 14.224 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 103 | ARG | 1 | 0.854 | 0.915 | 17.471 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 104 | PRO | 0 | 0.059 | 0.027 | 21.333 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 105 | GLU | -1 | -0.815 | -0.890 | 23.482 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 106 | GLU | -1 | -0.776 | -0.873 | 20.574 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 107 | TRP | 0 | 0.024 | 0.009 | 15.219 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 108 | GLY | 0 | 0.049 | 0.030 | 21.832 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 109 | LYS | 1 | 0.773 | 0.863 | 23.750 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 110 | LEU | 0 | -0.019 | -0.014 | 18.548 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 111 | ILE | 0 | 0.034 | 0.023 | 22.655 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 112 | TYR | 0 | -0.004 | -0.023 | 24.575 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 113 | GLN | 0 | -0.027 | 0.000 | 22.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 114 | TRP | 0 | 0.003 | 0.003 | 23.529 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 115 | VAL | 0 | 0.047 | 0.021 | 25.596 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 116 | SER | 0 | -0.047 | -0.033 | 29.043 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 117 | ARG | 1 | 0.669 | 0.807 | 21.636 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 118 | SER | 0 | 0.047 | 0.022 | 28.315 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 119 | GLY | 0 | -0.051 | -0.015 | 30.120 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 120 | GLN | 0 | -0.015 | -0.007 | 29.872 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 121 | ASN | 0 | -0.038 | -0.027 | 33.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 122 | ASN | 0 | -0.030 | -0.018 | 34.539 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 123 | SER | 0 | 0.035 | 0.030 | 34.163 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 124 | VAL | 0 | -0.046 | -0.037 | 34.842 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 125 | PHE | 0 | 0.046 | 0.042 | 29.916 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 126 | THR | 0 | -0.012 | -0.028 | 30.050 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 127 | LEU | 0 | -0.004 | -0.024 | 27.203 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 128 | TYR | 0 | -0.015 | -0.001 | 24.505 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 129 | GLU | -1 | -0.778 | -0.886 | 24.834 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 130 | LEU | 0 | 0.001 | 0.010 | 24.948 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 131 | THR | 0 | -0.018 | -0.009 | 19.879 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 132 | ASN | 0 | -0.069 | -0.041 | 20.173 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 133 | GLY | 0 | 0.023 | 0.025 | 22.028 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 134 | GLU | -1 | -0.931 | -0.976 | 22.779 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 135 | ASP | -1 | -0.914 | -0.952 | 23.751 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 136 | THR | 0 | -0.091 | -0.043 | 19.862 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 137 | GLU | -1 | -0.868 | -0.947 | 18.857 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 138 | ASP | -1 | -0.935 | -0.950 | 16.651 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 139 | GLU | -1 | -0.865 | -0.896 | 16.664 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 140 | GLU | -1 | -0.831 | -0.906 | 13.736 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 141 | PHE | 0 | -0.073 | -0.041 | 15.504 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 142 | HIS | 0 | 0.015 | 0.021 | 16.126 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 143 | GLY | 0 | -0.029 | -0.020 | 15.686 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 144 | LEU | 0 | -0.103 | -0.033 | 16.684 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 145 | ASP | -1 | -0.738 | -0.856 | 17.978 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 146 | GLU | -1 | -0.775 | -0.899 | 20.025 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 147 | ALA | 0 | -0.021 | 0.007 | 22.747 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 148 | THR | 0 | -0.040 | -0.063 | 19.016 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 149 | LEU | 0 | 0.022 | 0.024 | 22.029 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 150 | LEU | 0 | -0.011 | -0.008 | 23.656 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 151 | ARG | 1 | 0.772 | 0.845 | 24.804 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 152 | ALA | 0 | -0.009 | -0.007 | 23.431 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 153 | LEU | 0 | 0.012 | 0.010 | 25.553 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 154 | GLN | 0 | 0.024 | 0.009 | 28.662 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 155 | ALA | 0 | -0.020 | -0.008 | 27.951 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 156 | LEU | 0 | -0.003 | 0.003 | 28.279 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 157 | GLN | 0 | 0.022 | 0.012 | 30.681 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 158 | GLN | 0 | -0.092 | -0.047 | 33.184 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 159 | GLU | -1 | -0.857 | -0.897 | 31.056 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 160 | HIS | 0 | -0.025 | -0.031 | 34.874 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 161 | LYS | 1 | 0.770 | 0.892 | 30.596 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 162 | ALA | 0 | -0.016 | -0.011 | 32.014 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 163 | GLU | -1 | -0.906 | -0.951 | 34.056 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 164 | ILE | 0 | -0.029 | -0.012 | 32.013 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 165 | ILE | 0 | -0.027 | -0.014 | 34.709 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 166 | THR | 0 | 0.019 | -0.006 | 35.542 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 167 | VAL | 0 | -0.038 | -0.023 | 33.915 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 168 | SER | 0 | -0.053 | -0.036 | 36.921 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 169 | ASP | -1 | -0.857 | -0.907 | 36.796 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 170 | GLY | 0 | -0.029 | -0.020 | 34.516 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 171 | ARG | 1 | 0.818 | 0.904 | 28.951 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 172 | GLY | 0 | 0.028 | 0.006 | 31.868 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 173 | VAL | 0 | -0.031 | -0.002 | 29.802 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 174 | LYS | 1 | 0.850 | 0.944 | 33.069 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 175 | PHE | 0 | 0.053 | 0.018 | 28.390 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 176 | PHE | 0 | 0.053 | 0.047 | 34.231 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |