![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4J31N
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 | 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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1809308.864768 |
---|---|
FMO2-HF: Nuclear repulsion | 1736396.074906 |
FMO2-HF: Total energy | -72912.789861 |
FMO2-MP2: Total energy | -73124.11187 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032887/ligand_interaction/ligand_F032887.png)
Ligand Interaction
![ligand interaction](./Kdata/F032887/ligand_interaction/ligand_interaction_F032887.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. |
-8.522 | -2.521 | 2.377 | -3.659 | -4.72 | -0.023 |
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 | -0.888 | -0.950 | 2.496 | -9.481 | -4.653 | 1.229 | -2.853 | -3.205 | -0.020 |
4 | A | 17 | ALA | 0 | 0.046 | 0.027 | 2.388 | 0.172 | 1.104 | 1.145 | -0.764 | -1.313 | -0.003 |
5 | A | 18 | ALA | 0 | -0.010 | -0.011 | 3.928 | 1.006 | 1.247 | 0.003 | -0.042 | -0.202 | 0.000 |
6 | A | 19 | LEU | 0 | 0.001 | 0.008 | 6.352 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 20 | ALA | 0 | 0.027 | 0.018 | 7.256 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 21 | ASP | -1 | -0.798 | -0.879 | 8.210 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 22 | ALA | 0 | -0.023 | -0.007 | 10.146 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 23 | THR | 0 | 0.039 | 0.011 | 11.552 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 24 | ARG | 1 | 0.788 | 0.879 | 11.954 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 25 | ARG | 1 | 0.848 | 0.901 | 10.543 | 0.939 | 0.939 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 26 | GLU | -1 | -0.881 | -0.931 | 16.075 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 27 | LEU | 0 | -0.023 | -0.015 | 16.984 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 28 | GLU | -1 | -0.923 | -0.951 | 17.049 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 29 | GLU | -1 | -0.967 | -0.978 | 20.071 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 30 | GLU | -1 | -0.742 | -0.875 | 21.858 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 31 | MET | 0 | -0.093 | -0.036 | 23.007 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 32 | GLY | 0 | -0.038 | -0.011 | 24.667 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 33 | ARG | 1 | 0.762 | 0.866 | 26.419 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 34 | SER | 0 | -0.051 | -0.036 | 28.519 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 35 | ASP | -1 | -0.900 | -0.931 | 30.678 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 36 | LYS | 1 | 0.815 | 0.895 | 26.442 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 37 | PRO | 0 | 0.010 | -0.002 | 31.230 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 38 | GLU | -1 | -0.920 | -0.952 | 33.911 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 39 | GLN | 0 | -0.043 | -0.022 | 36.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 40 | PRO | 0 | 0.002 | 0.018 | 37.625 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 41 | THR | 0 | 0.000 | -0.012 | 41.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 42 | PRO | 0 | -0.031 | -0.008 | 43.494 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 43 | PRO | 0 | 0.032 | 0.004 | 45.784 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 44 | ALA | 0 | 0.002 | -0.003 | 49.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 45 | GLY | 0 | -0.046 | -0.024 | 52.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 46 | TRP | 0 | -0.011 | -0.002 | 47.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 47 | GLN | 0 | -0.011 | 0.000 | 43.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 48 | VAL | 0 | 0.027 | 0.020 | 40.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 49 | VAL | 0 | -0.013 | -0.004 | 41.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 50 | ARG | 1 | 0.908 | 0.961 | 30.911 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 51 | LYS | 1 | 0.954 | 0.985 | 36.607 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 52 | PRO | 0 | -0.003 | -0.017 | 35.360 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 53 | GLY | 0 | -0.006 | -0.006 | 31.098 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 54 | THR | 0 | -0.059 | -0.014 | 30.429 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 55 | CYS | 0 | 0.069 | 0.041 | 30.294 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 56 | THR | 0 | -0.040 | -0.014 | 33.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 57 | PHE | 0 | -0.018 | -0.020 | 34.323 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 58 | ASP | -1 | -0.774 | -0.850 | 39.394 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 59 | LEU | 0 | -0.010 | 0.004 | 43.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 60 | THR | 0 | -0.020 | -0.017 | 45.702 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 61 | LYS | 1 | 0.920 | 0.952 | 48.702 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 62 | SER | 0 | 0.001 | 0.009 | 52.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 63 | PHE | 0 | -0.032 | -0.026 | 55.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 64 | GLU | -1 | -0.910 | -0.952 | 58.623 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 65 | GLY | 0 | -0.068 | -0.034 | 60.958 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 66 | GLU | -1 | -0.821 | -0.872 | 57.762 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 67 | ASP | -1 | -0.906 | -0.958 | 53.382 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 68 | LEU | 0 | -0.039 | -0.024 | 52.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 69 | VAL | 0 | -0.037 | -0.035 | 46.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 70 | VAL | 0 | 0.013 | 0.024 | 45.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 71 | ARG | 1 | 0.766 | 0.841 | 41.715 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 72 | TYR | 0 | 0.044 | 0.022 | 38.390 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 73 | SER | 0 | -0.029 | -0.033 | 34.967 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 74 | THR | 0 | 0.041 | 0.014 | 32.239 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 75 | ASN | 0 | -0.047 | -0.006 | 30.048 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 76 | GLN | 0 | -0.024 | -0.026 | 30.361 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 77 | ASP | -1 | -0.918 | -0.963 | 31.108 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 78 | SER | 0 | -0.032 | -0.017 | 29.414 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 79 | ASP | -1 | -0.871 | -0.923 | 30.896 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 80 | LYS | 1 | 0.815 | 0.897 | 34.147 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 81 | ALA | 0 | 0.027 | 0.020 | 32.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 82 | ASN | 0 | -0.049 | -0.044 | 34.902 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 83 | SER | 0 | 0.024 | 0.030 | 38.473 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 84 | HIS | 0 | 0.045 | 0.020 | 36.977 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 85 | ASN | 0 | -0.022 | -0.010 | 40.285 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 86 | ILE | 0 | -0.021 | -0.013 | 41.663 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 87 | PHE | 0 | -0.039 | -0.009 | 41.363 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 88 | VAL | 0 | 0.005 | 0.006 | 46.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 89 | TYR | 0 | -0.005 | -0.022 | 45.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 90 | ILE | 0 | -0.005 | -0.002 | 51.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 91 | THR | 0 | -0.030 | -0.022 | 53.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 92 | GLN | 0 | 0.004 | 0.002 | 55.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 93 | LYS | 1 | 1.009 | 0.989 | 58.889 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 94 | ASN | 0 | -0.079 | -0.052 | 60.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 95 | GLY | 0 | 0.046 | 0.034 | 57.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 96 | GLN | 0 | -0.026 | -0.003 | 56.745 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 97 | THR | 0 | -0.035 | -0.015 | 52.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 98 | MET | 0 | -0.018 | 0.010 | 55.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 99 | GLN | 0 | -0.015 | -0.018 | 47.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 100 | ALA | 0 | -0.012 | -0.012 | 51.282 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 101 | ASP | -1 | -0.792 | -0.882 | 47.293 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 102 | LEU | 0 | -0.015 | -0.028 | 47.411 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 103 | SER | 0 | -0.017 | -0.023 | 44.733 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 104 | ILE | 0 | -0.068 | -0.026 | 43.214 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 105 | GLU | -1 | -0.867 | -0.923 | 43.702 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 106 | GLU | -1 | -0.926 | -0.965 | 44.692 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 107 | GLY | 0 | -0.061 | -0.023 | 45.953 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 108 | GLU | -1 | -0.950 | -0.964 | 47.495 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 109 | LEU | 0 | -0.047 | -0.026 | 48.574 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 110 | VAL | 0 | 0.040 | 0.033 | 49.142 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 111 | LEU | 0 | -0.043 | -0.029 | 49.827 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 112 | ASN | 0 | -0.002 | -0.013 | 47.527 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 113 | ASN | 0 | -0.072 | -0.052 | 50.428 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 114 | ILE | 0 | 0.030 | 0.021 | 52.276 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 115 | ARG | 1 | 0.899 | 0.971 | 49.682 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 116 | PHE | 0 | -0.005 | -0.018 | 55.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 117 | TYR | 0 | 0.003 | -0.017 | 49.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 118 | ASP | -1 | -0.872 | -0.944 | 55.847 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 119 | GLU | -1 | -0.974 | -0.987 | 53.797 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 120 | ALA | 0 | 0.023 | 0.000 | 52.526 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 121 | ALA | 0 | 0.015 | 0.014 | 49.708 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 122 | LEU | 0 | 0.020 | 0.022 | 48.974 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 123 | ALA | 0 | 0.000 | 0.011 | 49.480 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 124 | LYS | 1 | 0.895 | 0.946 | 46.761 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 125 | ASP | -1 | -0.880 | -0.909 | 45.146 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 126 | THR | 0 | -0.024 | -0.021 | 39.814 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 127 | GLY | 0 | 0.012 | -0.011 | 39.333 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 128 | ALA | 0 | 0.019 | 0.003 | 38.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 129 | GLU | -1 | -0.860 | -0.934 | 40.666 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 130 | ALA | 0 | -0.022 | -0.006 | 43.807 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 131 | GLU | -1 | -0.788 | -0.866 | 42.308 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 132 | ALA | 0 | -0.022 | -0.017 | 44.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 133 | LYS | 1 | 0.902 | 0.950 | 46.068 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 134 | ARG | 1 | 0.774 | 0.857 | 44.172 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 135 | ASN | 0 | -0.063 | -0.032 | 44.459 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 136 | GLU | -1 | -0.965 | -0.963 | 48.903 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 137 | LEU | 0 | -0.061 | -0.021 | 52.181 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 138 | TYR | 0 | -0.005 | -0.010 | 53.822 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 139 | THR | 0 | 0.039 | 0.010 | 51.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 140 | GLY | 0 | 0.002 | 0.020 | 53.910 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 141 | PRO | 0 | -0.057 | -0.027 | 56.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 142 | LEU | 0 | 0.024 | 0.009 | 54.238 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 143 | VAL | 0 | 0.040 | 0.010 | 54.365 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 144 | HIS | 0 | -0.019 | -0.007 | 55.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 145 | GLU | -1 | -0.958 | -0.988 | 57.260 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 146 | LEU | 0 | -0.075 | -0.017 | 58.803 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 147 | ASP | -1 | -0.897 | -0.943 | 61.801 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 148 | TYR | 0 | -0.022 | -0.030 | 61.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 149 | ASP | -1 | -0.898 | -0.950 | 63.503 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 150 | LEU | 0 | -0.010 | -0.005 | 62.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 151 | LEU | 0 | 0.064 | 0.026 | 56.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 152 | ASN | 0 | 0.044 | 0.034 | 59.600 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 153 | CYS | 0 | -0.056 | -0.034 | 61.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 154 | VAL | 0 | -0.013 | -0.007 | 57.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 155 | MET | 0 | 0.058 | 0.032 | 53.542 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 156 | THR | 0 | -0.005 | 0.003 | 57.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 157 | TYR | 0 | -0.074 | -0.045 | 58.086 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 158 | LEU | 0 | 0.007 | -0.004 | 53.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 159 | GLU | -1 | -0.891 | -0.936 | 55.840 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 160 | LYS | 1 | 0.884 | 0.936 | 56.948 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 161 | ARG | 1 | 0.758 | 0.870 | 55.826 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 162 | GLY | 0 | -0.049 | -0.025 | 53.855 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 163 | VAL | 0 | -0.008 | 0.001 | 50.464 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 164 | ASP | -1 | -0.778 | -0.910 | 51.657 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 165 | GLU | -1 | -0.864 | -0.941 | 50.112 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 166 | LYS | 1 | 0.853 | 0.933 | 48.779 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 167 | LEU | 0 | -0.049 | -0.008 | 46.078 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 168 | GLY | 0 | 0.045 | 0.012 | 45.704 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 169 | GLU | -1 | -0.923 | -0.960 | 44.019 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 170 | PHE | 0 | 0.017 | 0.004 | 41.690 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 171 | VAL | 0 | 0.022 | 0.011 | 40.621 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 172 | VAL | 0 | 0.010 | 0.025 | 39.452 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 173 | LEU | 0 | 0.016 | 0.003 | 38.102 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 174 | TYR | 0 | -0.051 | -0.038 | 36.586 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 175 | SER | 0 | -0.010 | -0.029 | 35.383 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 176 | PHE | 0 | 0.000 | 0.006 | 33.467 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 177 | TRP | 0 | -0.009 | 0.006 | 32.228 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 178 | ALA | 0 | -0.007 | -0.016 | 31.581 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 179 | GLU | -1 | -0.882 | -0.920 | 27.647 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 180 | GLN | 0 | -0.056 | -0.038 | 25.995 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 181 | GLN | 0 | -0.066 | -0.039 | 26.558 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 182 | ASP | -1 | -0.885 | -0.947 | 26.083 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 183 | TYR | 0 | -0.001 | 0.016 | 20.475 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 184 | GLU | -1 | -0.756 | -0.867 | 21.809 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 185 | ALA | 0 | -0.009 | -0.001 | 21.208 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 186 | TRP | 0 | -0.017 | -0.009 | 17.772 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 187 | LEU | 0 | 0.024 | 0.019 | 17.104 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 188 | THR | 0 | -0.024 | -0.018 | 16.104 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 189 | THR | 0 | -0.084 | -0.049 | 16.249 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 190 | MET | 0 | -0.005 | 0.005 | 12.910 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 191 | ASN | 0 | -0.040 | -0.015 | 11.877 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 192 | LYS | 1 | 0.951 | 0.975 | 11.398 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 193 | PHE | 0 | -0.079 | -0.039 | 11.120 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 194 | ALA | 0 | -0.034 | -0.003 | 8.007 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 195 | SER | 0 | -0.090 | -0.037 | 7.035 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |