![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5J31Z
Calculation Name: 1YQF-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1YQF
Chain ID: A
UniProt ID: Q4Q7K6
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1816520.5146 |
---|---|
FMO2-HF: Nuclear repulsion | 1743607.214482 |
FMO2-HF: Total energy | -72913.300118 |
FMO2-MP2: Total energy | -73124.739658 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032886/ligand_interaction/ligand_F032886.png)
Ligand Interaction
![ligand interaction](./Kdata/F032886/ligand_interaction/ligand_interaction_F032886.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:14:ALA)
Summations of interaction energy for
fragment #1(A:14:ALA)
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. |
-9.968 | -3.301 | 3.422 | -4.616 | -5.474 | -0.035 |
Interaction energy analysis for fragmet #1(A:14:ALA)
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 | 16 | ASP | -1 | -0.853 | -0.920 | 2.645 | -11.694 | -5.597 | 1.612 | -3.717 | -3.993 | -0.033 |
4 | A | 17 | ALA | 0 | 0.075 | 0.030 | 2.334 | 0.922 | 1.175 | 1.807 | -0.786 | -1.274 | -0.002 |
5 | A | 18 | ALA | 0 | -0.027 | -0.014 | 4.104 | 0.948 | 1.265 | 0.003 | -0.113 | -0.207 | 0.000 |
6 | A | 19 | LEU | 0 | 0.014 | 0.013 | 6.149 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 20 | ALA | 0 | 0.023 | 0.024 | 7.117 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 21 | ASP | -1 | -0.776 | -0.870 | 7.888 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 22 | ALA | 0 | -0.037 | -0.016 | 9.649 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 23 | THR | 0 | 0.026 | -0.016 | 11.312 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 24 | ARG | 1 | 0.751 | 0.860 | 11.755 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 25 | ARG | 1 | 0.841 | 0.900 | 11.093 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 26 | GLU | -1 | -0.870 | -0.926 | 15.931 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 27 | LEU | 0 | -0.007 | -0.003 | 17.144 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 28 | GLU | -1 | -0.903 | -0.943 | 16.609 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 29 | GLU | -1 | -0.974 | -0.985 | 19.847 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 30 | GLU | -1 | -0.730 | -0.853 | 21.635 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 31 | MET | 0 | -0.100 | -0.037 | 22.684 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 32 | GLY | 0 | -0.035 | -0.009 | 24.213 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 33 | ARG | 1 | 0.742 | 0.838 | 25.949 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 34 | SER | 0 | -0.056 | -0.033 | 28.019 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 35 | ASP | -1 | -0.889 | -0.928 | 30.291 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 36 | LYS | 1 | 0.800 | 0.888 | 26.285 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 37 | PRO | 0 | 0.002 | -0.001 | 31.235 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 38 | GLU | -1 | -0.913 | -0.951 | 33.717 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 39 | GLN | 0 | -0.032 | -0.007 | 36.292 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 40 | PRO | 0 | -0.005 | 0.014 | 37.570 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 41 | THR | 0 | 0.006 | -0.014 | 41.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 42 | PRO | 0 | -0.009 | 0.002 | 43.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 43 | PRO | 0 | 0.028 | 0.011 | 45.666 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 44 | ALA | 0 | 0.000 | -0.013 | 49.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 45 | GLY | 0 | -0.036 | -0.026 | 51.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 46 | TRP | 0 | -0.018 | 0.000 | 47.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 47 | GLN | 0 | -0.038 | -0.023 | 43.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 48 | VAL | 0 | 0.029 | 0.018 | 40.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 49 | VAL | 0 | -0.008 | 0.005 | 40.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 50 | ARG | 1 | 0.799 | 0.888 | 30.290 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 51 | LYS | 1 | 0.937 | 0.967 | 36.349 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 52 | PRO | 0 | -0.002 | -0.009 | 34.875 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 53 | GLY | 0 | -0.011 | -0.014 | 30.701 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 54 | THR | 0 | -0.055 | -0.013 | 30.292 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 55 | CYS | 0 | 0.044 | 0.026 | 29.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 56 | THR | 0 | -0.010 | 0.003 | 32.501 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 57 | PHE | 0 | -0.009 | -0.010 | 33.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 58 | ASP | -1 | -0.778 | -0.854 | 39.058 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 59 | LEU | 0 | -0.013 | 0.004 | 42.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 60 | THR | 0 | -0.020 | -0.012 | 45.311 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 61 | LYS | 1 | 0.913 | 0.954 | 48.239 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 62 | SER | 0 | -0.010 | -0.009 | 51.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 63 | PHE | 0 | -0.042 | -0.030 | 55.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 64 | GLU | -1 | -0.925 | -0.960 | 58.139 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 65 | GLY | 0 | -0.047 | -0.018 | 60.388 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 66 | GLU | -1 | -0.806 | -0.870 | 57.439 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 67 | ASP | -1 | -0.884 | -0.933 | 53.048 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 68 | LEU | 0 | -0.034 | -0.017 | 52.200 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 69 | VAL | 0 | -0.044 | -0.040 | 46.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 70 | VAL | 0 | 0.012 | 0.016 | 45.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 71 | ARG | 1 | 0.770 | 0.853 | 41.492 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 72 | TYR | 0 | 0.032 | 0.010 | 38.139 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 73 | SER | 0 | -0.051 | -0.055 | 34.789 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 74 | THR | 0 | 0.049 | 0.023 | 32.096 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 75 | ASN | 0 | -0.066 | -0.018 | 30.298 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 76 | GLN | 0 | -0.014 | -0.022 | 29.921 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 77 | ASP | -1 | -0.855 | -0.924 | 31.375 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 78 | SER | 0 | -0.059 | -0.035 | 29.564 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 79 | ASP | -1 | -0.862 | -0.909 | 31.315 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 80 | LYS | 1 | 0.781 | 0.863 | 34.355 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 81 | ALA | 0 | 0.024 | 0.030 | 32.859 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 82 | ASN | 0 | -0.071 | -0.052 | 34.757 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 83 | SER | 0 | 0.004 | 0.016 | 38.348 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 84 | HIS | 0 | 0.019 | 0.014 | 36.686 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 85 | ASN | 0 | -0.020 | -0.016 | 39.935 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 86 | ILE | 0 | -0.024 | -0.017 | 41.381 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 87 | PHE | 0 | -0.017 | -0.004 | 41.177 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 88 | VAL | 0 | -0.002 | 0.000 | 46.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 89 | TYR | 0 | 0.011 | -0.003 | 45.548 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 90 | ILE | 0 | -0.007 | -0.010 | 50.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 91 | THR | 0 | -0.041 | -0.023 | 53.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 92 | GLN | 0 | 0.044 | 0.022 | 55.547 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 93 | LYS | 1 | 0.951 | 0.959 | 58.905 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 94 | ASN | 0 | -0.076 | -0.053 | 60.771 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 95 | GLY | 0 | 0.027 | 0.027 | 57.129 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 96 | GLN | 0 | -0.017 | -0.002 | 56.425 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 97 | THR | 0 | -0.028 | -0.014 | 52.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 98 | MET | 0 | -0.010 | 0.012 | 55.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 99 | GLN | 0 | -0.014 | -0.024 | 47.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 100 | ALA | 0 | 0.000 | 0.001 | 51.248 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 101 | ASP | -1 | -0.813 | -0.878 | 47.215 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 102 | LEU | 0 | -0.011 | -0.029 | 47.234 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 103 | SER | 0 | -0.026 | -0.023 | 44.327 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 104 | ILE | 0 | -0.047 | -0.004 | 43.053 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 105 | GLU | -1 | -0.824 | -0.910 | 43.251 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 106 | GLU | -1 | -0.945 | -0.978 | 44.418 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 107 | GLY | 0 | -0.037 | -0.007 | 46.057 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 108 | GLU | -1 | -0.969 | -0.973 | 47.453 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 109 | LEU | 0 | -0.043 | -0.028 | 48.122 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 110 | VAL | 0 | 0.034 | 0.030 | 48.753 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 111 | LEU | 0 | -0.033 | -0.025 | 49.534 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 112 | ASN | 0 | -0.012 | -0.013 | 47.077 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 113 | ASN | 0 | -0.066 | -0.054 | 50.367 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 114 | ILE | 0 | 0.040 | 0.017 | 52.050 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 115 | ARG | 1 | 0.830 | 0.920 | 49.928 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 116 | PHE | 0 | -0.001 | -0.013 | 55.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 117 | TYR | 0 | 0.017 | -0.007 | 49.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 118 | ASP | -1 | -0.878 | -0.940 | 55.745 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 119 | GLU | -1 | -0.919 | -0.958 | 53.498 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 120 | ALA | 0 | 0.045 | 0.011 | 52.566 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 121 | ALA | 0 | -0.008 | 0.017 | 49.573 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 122 | LEU | 0 | -0.028 | -0.011 | 48.878 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 123 | ALA | 0 | 0.005 | 0.013 | 49.582 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 124 | LYS | 1 | 0.897 | 0.953 | 46.737 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 125 | ASP | -1 | -0.867 | -0.915 | 45.007 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 126 | THR | 0 | -0.042 | -0.031 | 39.805 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 127 | GLY | 0 | 0.052 | 0.013 | 39.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 128 | ALA | 0 | 0.017 | 0.010 | 39.047 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 129 | GLU | -1 | -0.820 | -0.903 | 40.976 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 130 | ALA | 0 | -0.003 | 0.015 | 43.889 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 131 | GLU | -1 | -0.785 | -0.874 | 42.419 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 132 | ALA | 0 | -0.038 | -0.018 | 44.872 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 133 | LYS | 1 | 0.858 | 0.912 | 46.469 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 134 | ARG | 1 | 0.749 | 0.834 | 44.231 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 135 | ASN | 0 | -0.049 | -0.016 | 44.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 136 | GLU | -1 | -0.971 | -0.976 | 49.305 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 137 | LEU | 0 | -0.041 | -0.011 | 52.373 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 138 | TYR | 0 | 0.002 | -0.004 | 53.635 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 139 | THR | 0 | 0.052 | 0.024 | 51.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 140 | GLY | 0 | 0.007 | 0.029 | 53.930 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 141 | PRO | 0 | -0.044 | -0.026 | 56.447 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 142 | LEU | 0 | 0.024 | 0.011 | 54.086 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 143 | VAL | 0 | 0.028 | 0.013 | 54.147 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 144 | HIS | 0 | -0.017 | -0.009 | 55.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 145 | GLU | -1 | -0.961 | -0.990 | 57.247 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 146 | LEU | 0 | -0.069 | -0.018 | 58.680 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 147 | ASP | -1 | -0.905 | -0.948 | 61.824 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 148 | TYR | 0 | -0.004 | -0.019 | 61.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 149 | ASP | -1 | -0.892 | -0.948 | 63.154 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 150 | LEU | 0 | -0.015 | 0.002 | 62.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 151 | LEU | 0 | 0.067 | 0.027 | 56.759 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 152 | ASN | 0 | 0.045 | 0.032 | 59.597 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 153 | CYS | 0 | -0.070 | -0.033 | 61.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 154 | VAL | 0 | -0.002 | 0.001 | 56.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 155 | MET | 0 | 0.045 | 0.025 | 53.263 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 156 | THR | 0 | -0.018 | -0.021 | 57.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 157 | TYR | 0 | -0.111 | -0.066 | 57.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 158 | LEU | 0 | 0.021 | 0.018 | 53.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 159 | GLU | -1 | -0.883 | -0.937 | 55.551 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 160 | LYS | 1 | 0.905 | 0.945 | 56.624 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 161 | ARG | 1 | 0.760 | 0.872 | 55.220 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 162 | GLY | 0 | -0.054 | -0.021 | 53.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 163 | VAL | 0 | -0.020 | -0.017 | 50.175 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 164 | ASP | -1 | -0.797 | -0.909 | 51.109 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 165 | GLU | -1 | -0.801 | -0.905 | 49.768 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 166 | LYS | 1 | 0.780 | 0.887 | 48.186 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 167 | LEU | 0 | -0.044 | -0.014 | 45.596 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 168 | GLY | 0 | 0.048 | 0.016 | 45.251 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 169 | GLU | -1 | -0.883 | -0.943 | 43.650 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 170 | PHE | 0 | -0.001 | -0.008 | 41.465 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 171 | VAL | 0 | 0.014 | 0.002 | 40.341 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 172 | VAL | 0 | 0.004 | 0.025 | 39.148 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 173 | LEU | 0 | 0.005 | -0.002 | 37.783 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 174 | TYR | 0 | -0.031 | -0.032 | 36.265 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 175 | SER | 0 | -0.018 | -0.026 | 35.033 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 176 | PHE | 0 | 0.005 | 0.003 | 33.101 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 177 | TRP | 0 | -0.025 | -0.001 | 32.060 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 178 | ALA | 0 | 0.004 | -0.008 | 31.421 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 179 | GLU | -1 | -0.878 | -0.916 | 27.571 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 180 | GLN | 0 | -0.043 | -0.027 | 26.190 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 181 | GLN | 0 | -0.046 | -0.028 | 26.573 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 182 | ASP | -1 | -0.783 | -0.878 | 25.736 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 183 | TYR | 0 | 0.007 | 0.008 | 20.366 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 184 | GLU | -1 | -0.750 | -0.859 | 21.677 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 185 | ALA | 0 | -0.013 | 0.007 | 21.029 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 186 | TRP | 0 | -0.012 | -0.003 | 17.943 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 187 | LEU | 0 | 0.018 | 0.015 | 17.111 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 188 | THR | 0 | -0.027 | -0.027 | 16.078 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 189 | THR | 0 | -0.099 | -0.053 | 16.217 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 190 | MET | 0 | -0.011 | -0.005 | 12.659 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 191 | ASN | 0 | -0.023 | -0.002 | 11.896 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 192 | LYS | 1 | 0.944 | 0.973 | 11.251 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 193 | PHE | 0 | -0.080 | -0.039 | 11.221 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 194 | ALA | 0 | -0.005 | 0.017 | 7.866 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 195 | SER | 0 | -0.122 | -0.068 | 6.730 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |