![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JLZG9
Calculation Name: 3LOD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3LOD
Chain ID: A
UniProt ID: A6T8Z3
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 145 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1321081.182224 |
---|---|
FMO2-HF: Nuclear repulsion | 1264515.577303 |
FMO2-HF: Total energy | -56565.60492 |
FMO2-MP2: Total energy | -56729.643282 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031279/ligand_interaction/ligand_F031279.png)
Ligand Interaction
![ligand interaction](./Kdata/F031279/ligand_interaction/ligand_interaction_F031279.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:ASN)
Summations of interaction energy for
fragment #1(A:-1:ASN)
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. |
-28.425 | -29.808 | 13.87 | -4.672 | -7.814 | 0.038 |
Interaction energy analysis for fragmet #1(A:-1:ASN)
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 | 1 | MET | 0 | -0.078 | -0.050 | 1.870 | -9.349 | -12.698 | 13.477 | -4.759 | -5.370 | 0.047 |
4 | A | 2 | TYR | 0 | -0.008 | 0.007 | 3.161 | -5.219 | -5.204 | 0.047 | 1.019 | -1.081 | 0.003 |
5 | A | 3 | THR | 0 | -0.050 | -0.027 | 5.798 | 0.631 | 0.660 | -0.001 | 0.001 | -0.028 | 0.000 |
6 | A | 4 | ILE | 0 | 0.020 | 0.003 | 9.264 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | THR | 0 | -0.051 | -0.016 | 12.569 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | ASP | -1 | -0.870 | -0.938 | 15.987 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | ILE | 0 | -0.046 | -0.024 | 18.912 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | ALA | 0 | 0.016 | 0.021 | 21.084 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | PRO | 0 | 0.034 | -0.002 | 24.013 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | THR | 0 | 0.000 | -0.021 | 25.635 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | ASP | -1 | -0.845 | -0.910 | 21.911 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | ALA | 0 | 0.031 | -0.002 | 24.169 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | GLU | -1 | -0.835 | -0.926 | 16.910 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | PHE | 0 | -0.056 | -0.014 | 20.327 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | ILE | 0 | 0.007 | -0.008 | 21.875 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | ALA | 0 | 0.010 | 0.015 | 21.193 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | LEU | 0 | -0.009 | -0.008 | 16.286 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | ILE | 0 | -0.015 | 0.000 | 19.998 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | ALA | 0 | 0.023 | 0.016 | 22.964 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | ALA | 0 | 0.003 | 0.005 | 20.218 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | LEU | 0 | -0.085 | -0.048 | 20.604 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | ASP | -1 | -0.835 | -0.924 | 22.169 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | ALA | 0 | -0.009 | 0.007 | 24.683 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | TRP | 0 | -0.041 | -0.018 | 21.369 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | GLN | 0 | -0.071 | -0.052 | 24.238 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | GLU | -1 | -0.863 | -0.913 | 26.402 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | THR | 0 | -0.183 | -0.085 | 26.480 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | LEU | 0 | 0.064 | 0.020 | 29.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | ASP | -1 | -0.899 | -0.973 | 31.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | LEU | 0 | -0.010 | -0.009 | 25.721 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | SER | 0 | -0.062 | -0.024 | 29.933 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | GLN | 0 | -0.043 | -0.016 | 31.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | LEU | 0 | -0.007 | 0.006 | 31.618 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | PRO | 0 | 0.042 | 0.012 | 33.475 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | PRO | 0 | 0.069 | 0.060 | 30.735 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | GLN | 0 | 0.029 | 0.020 | 29.721 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | THR | 0 | -0.079 | -0.061 | 30.234 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | VAL | 0 | 0.019 | 0.017 | 26.169 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | ILE | 0 | -0.016 | 0.004 | 21.964 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | ALA | 0 | 0.013 | 0.006 | 21.928 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | LEU | 0 | -0.022 | -0.008 | 16.696 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | ALA | 0 | 0.044 | 0.010 | 15.427 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | ILE | 0 | -0.027 | -0.022 | 9.281 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | ARG | 1 | 0.838 | 0.928 | 10.480 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | SER | 0 | 0.065 | 0.026 | 7.147 | 0.738 | 0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | PRO | 0 | -0.017 | -0.027 | 3.542 | 0.036 | 0.277 | 0.001 | -0.037 | -0.206 | 0.000 |
49 | A | 56 | GLN | 0 | -0.032 | -0.004 | 6.866 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | GLY | 0 | 0.030 | 0.021 | 10.030 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | GLU | -1 | -0.953 | -0.972 | 11.573 | -1.095 | -1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | ALA | 0 | -0.015 | 0.001 | 11.884 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | VAL | 0 | 0.007 | 0.012 | 9.481 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | GLY | 0 | 0.011 | -0.015 | 12.876 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | CYS | 0 | -0.029 | -0.001 | 14.116 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | GLY | 0 | 0.014 | 0.009 | 16.968 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ALA | 0 | 0.010 | -0.002 | 19.550 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | ILE | 0 | -0.034 | -0.008 | 22.481 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | VAL | 0 | 0.007 | 0.009 | 25.365 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | LEU | 0 | -0.016 | -0.010 | 27.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | SER | 0 | -0.049 | -0.012 | 30.887 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | GLU | -1 | -0.917 | -0.977 | 34.476 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | GLU | -1 | -0.904 | -0.944 | 36.908 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | GLY | 0 | 0.030 | 0.021 | 33.191 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | PHE | 0 | -0.019 | -0.005 | 31.575 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | GLY | 0 | 0.038 | 0.010 | 28.374 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | GLU | -1 | -0.917 | -0.958 | 28.238 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | MET | 0 | -0.045 | -0.009 | 20.934 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | LYS | 1 | 0.977 | 0.975 | 24.071 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | ARG | 1 | 0.828 | 0.899 | 22.949 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | VAL | 0 | 0.032 | 0.027 | 17.297 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | TYR | 0 | 0.052 | 0.016 | 17.324 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | ILE | 0 | -0.022 | -0.011 | 10.790 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | ASP | -1 | -0.735 | -0.886 | 12.712 | -1.321 | -1.321 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | PRO | 0 | -0.040 | -0.031 | 12.156 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | GLN | 0 | -0.048 | -0.010 | 11.421 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | HIS | 0 | 0.047 | 0.031 | 7.994 | -1.038 | -1.038 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | ARG | 1 | 0.814 | 0.918 | 7.653 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | GLY | 0 | 0.008 | -0.001 | 8.690 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | GLN | 0 | -0.026 | -0.014 | 2.718 | -7.098 | -5.329 | 0.347 | -0.887 | -1.228 | -0.012 |
81 | A | 88 | GLN | 0 | 0.014 | 0.008 | 4.927 | -0.525 | -0.613 | -0.001 | -0.009 | 0.099 | 0.000 |
82 | A | 89 | LEU | 0 | 0.050 | 0.030 | 5.566 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | GLY | 0 | -0.005 | 0.004 | 8.944 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | GLU | -1 | -0.896 | -0.961 | 10.128 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | LYS | 1 | 0.886 | 0.957 | 6.688 | -4.452 | -4.452 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | LEU | 0 | 0.002 | -0.004 | 10.944 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | LEU | 0 | 0.015 | 0.004 | 13.793 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | ALA | 0 | 0.023 | 0.011 | 14.204 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | ALA | 0 | -0.005 | 0.006 | 14.402 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | LEU | 0 | -0.013 | -0.011 | 16.441 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | GLU | -1 | -0.804 | -0.896 | 19.248 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | ALA | 0 | -0.069 | -0.032 | 18.886 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | LYS | 1 | 0.933 | 0.954 | 19.782 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | ALA | 0 | 0.030 | 0.019 | 22.303 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | ARG | 1 | 0.952 | 0.973 | 20.578 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | GLN | 0 | -0.081 | -0.030 | 21.399 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | ARG | 1 | 0.827 | 0.909 | 26.530 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | ASP | -1 | -0.893 | -0.926 | 28.970 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | CYS | 0 | -0.128 | -0.042 | 27.649 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | HIS | 0 | 0.031 | 0.008 | 28.625 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | THR | 0 | -0.028 | -0.026 | 28.726 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | LEU | 0 | -0.021 | -0.002 | 23.101 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | ARG | 1 | 0.939 | 0.963 | 26.953 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | LEU | 0 | -0.027 | -0.006 | 22.760 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | GLU | -1 | -0.857 | -0.936 | 26.945 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | THR | 0 | -0.048 | -0.008 | 23.438 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | GLY | 0 | 0.132 | 0.069 | 26.799 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | ILE | 0 | 0.023 | -0.005 | 26.558 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | HIS | 0 | 0.001 | 0.002 | 26.933 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | GLN | 0 | -0.008 | 0.005 | 22.465 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | HIS | 0 | 0.058 | 0.021 | 21.810 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | ALA | 0 | -0.013 | -0.013 | 16.499 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | ALA | 0 | -0.008 | 0.010 | 17.487 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | ILE | 0 | 0.084 | 0.042 | 19.106 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | ALA | 0 | 0.000 | 0.008 | 18.003 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | LEU | 0 | -0.057 | -0.021 | 13.515 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | TYR | 0 | 0.036 | 0.006 | 16.617 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | THR | 0 | -0.004 | -0.021 | 19.561 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | ARG | 1 | 0.902 | 0.951 | 12.583 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ASN | 0 | -0.072 | -0.028 | 14.507 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | GLY | 0 | 0.023 | 0.007 | 18.425 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | TYR | 0 | -0.038 | -0.010 | 20.133 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | GLN | 0 | -0.001 | -0.011 | 23.743 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | THR | 0 | 0.010 | 0.007 | 26.865 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | ARG | 1 | 0.901 | 0.958 | 29.108 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | CYS | 0 | -0.025 | -0.016 | 32.312 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | ALA | 0 | 0.065 | 0.024 | 34.266 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | PHE | 0 | -0.066 | -0.026 | 29.940 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | ALA | 0 | 0.018 | 0.051 | 35.890 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | PRO | 0 | -0.003 | -0.013 | 34.598 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | TYR | 0 | 0.024 | -0.028 | 30.647 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | GLN | 0 | 0.020 | -0.020 | 36.759 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | PRO | 0 | -0.080 | -0.050 | 36.700 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | ASP | -1 | -0.925 | -0.951 | 35.270 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | PRO | 0 | -0.155 | 0.014 | 34.920 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | LEU | 0 | 0.019 | -0.012 | 32.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | SER | 0 | 0.104 | 0.007 | 30.917 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | VAL | 0 | -0.081 | -0.046 | 27.085 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | PHE | 0 | 0.011 | 0.015 | 28.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | MET | 0 | -0.047 | -0.031 | 23.922 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | GLU | -1 | -0.936 | -0.977 | 26.813 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | LYS | 1 | 0.887 | 0.943 | 20.140 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | PRO | 0 | -0.003 | 0.021 | 26.117 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | LEU | 0 | -0.039 | -0.030 | 23.553 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | PHE | 0 | -0.001 | 0.002 | 25.756 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |