![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K38J3
Calculation Name: 2DBO-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2DBO
Chain ID: A
UniProt ID: O66742
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 148 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1443723.338923 |
---|---|
FMO2-HF: Nuclear repulsion | 1384996.655003 |
FMO2-HF: Total energy | -58726.68392 |
FMO2-MP2: Total energy | -58900.644941 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019043/ligand_interaction/ligand_F019043.png)
Ligand Interaction
![ligand interaction](./Kdata/F019043/ligand_interaction/ligand_interaction_F019043.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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-29.802 | -26.399 | 52.964 | -21.611 | -34.757 | -0.116 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ALA | 0 | 0.027 | -0.001 | 3.606 | -1.827 | 0.918 | -0.024 | -1.471 | -1.249 | 0.002 |
4 | A | 4 | VAL | 0 | -0.036 | -0.007 | 5.688 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ILE | 0 | 0.011 | -0.001 | 8.804 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLN | 0 | -0.003 | 0.004 | 11.230 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ARG | 1 | 0.816 | 0.885 | 14.901 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | -0.044 | -0.019 | 17.291 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LYS | 1 | 0.882 | 0.934 | 19.596 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LYS | 1 | 0.936 | 0.971 | 22.160 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | -0.042 | -0.039 | 17.913 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | TRP | 0 | 0.008 | -0.012 | 19.373 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.035 | 0.031 | 15.841 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.860 | -0.921 | 19.222 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | VAL | 0 | -0.010 | -0.009 | 20.229 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.860 | -0.921 | 22.946 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.034 | 0.033 | 25.693 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.806 | 0.897 | 24.192 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | -0.004 | -0.017 | 22.580 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.061 | -0.045 | 18.904 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLY | 0 | 0.037 | 0.030 | 18.576 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.057 | -0.053 | 19.646 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ILE | 0 | -0.029 | 0.009 | 16.847 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASN | 0 | -0.096 | -0.060 | 20.744 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.903 | -0.957 | 21.196 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | 0.019 | 0.001 | 18.652 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.043 | -0.019 | 12.949 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.014 | 0.003 | 13.300 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | VAL | 0 | 0.009 | -0.018 | 7.332 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | 0.017 | 0.011 | 8.676 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | 0.021 | 0.006 | 2.742 | -2.036 | -1.265 | 1.590 | -0.441 | -1.920 | 0.002 |
32 | A | 32 | GLY | 0 | 0.030 | 0.017 | 3.908 | -0.050 | 0.184 | -0.001 | -0.051 | -0.182 | 0.000 |
33 | A | 33 | VAL | 0 | -0.023 | -0.003 | 2.292 | -4.398 | -1.780 | 3.478 | -2.167 | -3.929 | -0.013 |
34 | A | 34 | ARG | 1 | 0.805 | 0.876 | 2.705 | -1.608 | -0.069 | 0.426 | -0.415 | -1.550 | 0.000 |
35 | A | 35 | LYS | 1 | 0.859 | 0.926 | 4.211 | -0.893 | -0.787 | 0.000 | -0.009 | -0.097 | 0.000 |
36 | A | 36 | GLY | 0 | -0.066 | -0.034 | 5.771 | 0.546 | 0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.690 | -0.819 | 1.684 | -12.111 | -24.267 | 29.998 | -9.262 | -8.580 | -0.083 |
38 | A | 38 | THR | 0 | -0.029 | -0.025 | 4.066 | 0.833 | 1.348 | 0.001 | -0.235 | -0.281 | -0.001 |
39 | A | 39 | GLU | -1 | -0.751 | -0.877 | 3.725 | -1.437 | -1.124 | 0.007 | -0.101 | -0.218 | -0.001 |
40 | A | 40 | GLU | -1 | -0.849 | -0.922 | 6.104 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASP | -1 | -0.806 | -0.873 | 2.494 | -4.768 | -3.483 | 0.803 | -0.620 | -1.468 | 0.001 |
42 | A | 42 | ILE | 0 | 0.047 | 0.031 | 2.357 | 0.373 | 1.290 | 2.583 | -0.758 | -2.743 | -0.001 |
43 | A | 43 | GLU | -1 | -0.853 | -0.923 | 4.411 | 0.356 | 0.346 | 0.009 | 0.182 | -0.181 | 0.000 |
44 | A | 44 | LYS | 1 | 0.757 | 0.872 | 5.684 | 1.360 | 1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.017 | -0.008 | 2.547 | -1.572 | -0.562 | 1.296 | -0.427 | -1.880 | -0.002 |
46 | A | 46 | VAL | 0 | 0.012 | -0.005 | 5.764 | -0.381 | -0.294 | -0.001 | -0.007 | -0.078 | 0.000 |
47 | A | 47 | ASN | 0 | 0.029 | 0.023 | 7.866 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LYS | 1 | 0.949 | 0.967 | 9.152 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | -0.004 | -0.004 | 7.454 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.032 | 0.015 | 10.965 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.060 | -0.033 | 13.772 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.014 | -0.007 | 12.164 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.869 | 0.942 | 15.803 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ILE | 0 | 0.023 | 0.008 | 15.428 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PHE | 0 | 0.003 | 0.008 | 17.382 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLU | -1 | -0.821 | -0.865 | 21.800 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASP | -1 | -0.739 | -0.853 | 25.480 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLU | -1 | -0.885 | -0.946 | 28.980 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ARG | 1 | 0.822 | 0.903 | 31.510 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | 0.009 | 0.006 | 29.482 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.855 | 0.895 | 25.142 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | PHE | 0 | -0.060 | -0.030 | 19.713 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLN | 0 | -0.021 | -0.004 | 22.925 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | TYR | 0 | -0.079 | -0.049 | 22.445 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | -0.020 | -0.034 | 17.392 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | 0.031 | 0.008 | 14.694 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.070 | 0.040 | 16.455 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ASP | -1 | -0.811 | -0.848 | 19.236 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ILE | 0 | -0.022 | -0.014 | 20.744 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LYS | 1 | 0.789 | 0.893 | 21.229 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.018 | 0.017 | 19.849 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLU | -1 | -0.792 | -0.885 | 18.525 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | 0.012 | 0.001 | 11.914 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | 0.005 | 0.024 | 14.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | -0.007 | 0.011 | 8.003 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | VAL | 0 | 0.029 | 0.001 | 10.106 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | SER | 0 | -0.028 | -0.007 | 8.410 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLN | 0 | 0.029 | 0.022 | 7.932 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PHE | 0 | 0.051 | 0.013 | 7.805 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | THR | 0 | -0.068 | -0.051 | 8.775 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.026 | 0.027 | 6.119 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | TYR | 0 | -0.084 | -0.049 | 2.543 | 2.271 | 3.146 | 1.274 | -0.608 | -1.541 | 0.000 |
83 | A | 83 | ALA | 0 | -0.009 | 0.004 | 8.101 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.069 | -0.050 | 11.874 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | VAL | 0 | 0.055 | 0.004 | 14.231 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.943 | 0.977 | 15.365 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LYS | 1 | 0.878 | 0.931 | 17.263 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | 0.000 | 0.013 | 21.777 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 1.006 | 0.996 | 21.930 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.943 | 0.982 | 18.434 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PRO | 0 | 0.019 | 0.022 | 15.611 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | SER | 0 | -0.107 | -0.090 | 15.673 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PHE | 0 | 0.088 | 0.031 | 11.286 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLU | -1 | -0.757 | -0.828 | 11.392 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.804 | -0.888 | 7.622 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ALA | 0 | 0.022 | 0.038 | 6.950 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLU | -1 | -0.867 | -0.934 | 6.125 | -1.004 | -1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.860 | -0.930 | 8.219 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | 0.033 | -0.008 | 9.416 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.926 | 0.967 | 10.171 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.866 | 0.923 | 6.738 | 1.493 | 1.493 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ALA | 0 | -0.001 | 0.000 | 5.738 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.807 | 0.888 | 6.124 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.798 | -0.894 | 7.531 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | 0.003 | -0.011 | 2.475 | -0.782 | 0.008 | 0.761 | -0.265 | -1.287 | 0.001 |
106 | A | 106 | TYR | 0 | -0.003 | -0.003 | 3.804 | 0.241 | 0.677 | 0.005 | -0.136 | -0.305 | -0.001 |
107 | A | 107 | GLU | -1 | -0.822 | -0.908 | 5.696 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | LYS | 1 | 0.844 | 0.918 | 5.428 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PHE | 0 | 0.010 | -0.002 | 3.134 | -0.881 | 0.170 | 1.143 | -0.512 | -1.683 | -0.002 |
110 | A | 110 | VAL | 0 | -0.017 | -0.025 | 5.432 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ASP | -1 | -0.903 | -0.950 | 8.910 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.777 | 0.881 | 7.970 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ILE | 0 | 0.019 | 0.004 | 8.889 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LYS | 1 | 0.886 | 0.965 | 10.717 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.877 | -0.919 | 12.963 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | SER | 0 | -0.093 | -0.051 | 14.193 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLY | 0 | -0.025 | -0.014 | 15.861 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.066 | -0.020 | 15.900 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.814 | 0.909 | 17.747 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | VAL | 0 | 0.000 | -0.011 | 12.194 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | GLU | -1 | -0.808 | -0.888 | 15.640 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | THR | 0 | -0.034 | -0.044 | 12.126 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLY | 0 | 0.035 | 0.024 | 13.516 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ILE | 0 | -0.036 | -0.029 | 14.908 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | PHE | 0 | 0.026 | -0.003 | 8.045 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | -0.035 | -0.020 | 13.271 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.019 | -0.003 | 14.910 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | MET | 0 | -0.028 | -0.023 | 16.648 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | MET | 0 | -0.021 | 0.017 | 13.612 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASP | -1 | -0.880 | -0.914 | 19.129 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | VAL | 0 | -0.062 | -0.053 | 15.350 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PHE | 0 | 0.027 | 0.023 | 18.589 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ILE | 0 | -0.031 | -0.009 | 15.702 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLU | -1 | -0.843 | -0.896 | 19.844 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ASN | 0 | 0.013 | -0.011 | 17.914 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | TRP | 0 | 0.016 | 0.014 | 20.783 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLY | 0 | -0.001 | 0.014 | 22.127 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | PRO | 0 | -0.044 | -0.016 | 20.543 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | VAL | 0 | 0.009 | -0.022 | 17.496 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | THR | 0 | -0.002 | -0.005 | 14.104 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ILE | 0 | -0.009 | 0.006 | 12.157 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | -0.005 | -0.002 | 9.396 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ILE | 0 | 0.000 | -0.001 | 6.466 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.703 | -0.815 | 4.486 | 0.919 | 1.185 | 0.000 | -0.093 | -0.173 | 0.000 |
145 | A | 145 | SER | 0 | -0.028 | -0.058 | 1.939 | -3.814 | -6.328 | 8.904 | -2.870 | -3.519 | -0.022 |
146 | A | 146 | ARG | 1 | 0.770 | 0.858 | 2.344 | -0.003 | 2.419 | 0.713 | -1.341 | -1.794 | 0.004 |
147 | A | 147 | GLU | -1 | -0.937 | -0.960 | 5.037 | 0.205 | 0.308 | -0.001 | -0.004 | -0.099 | 0.000 |
148 | A | 148 | ILE | 0 | -0.096 | -0.010 | 6.078 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |