![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VQMN1
Calculation Name: 2IKB-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IKB
Chain ID: A
UniProt ID: Q7DDI9
Base Structure: X-ray
Registration Date: 2023-09-24
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 | 163 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1618633.792331 |
---|---|
FMO2-HF: Nuclear repulsion | 1554501.858372 |
FMO2-HF: Total energy | -64131.933958 |
FMO2-MP2: Total energy | -64318.68324 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F038344/ligand_interaction/ligand_F038344.png)
Ligand Interaction
![ligand interaction](./Kdata/F038344/ligand_interaction/ligand_interaction_F038344.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. |
-20.746 | -11.764 | 11.295 | -6.477 | -13.797 | -0.017 |
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 | ASP | -1 | -0.836 | -0.908 | 2.266 | -9.637 | -5.564 | 4.045 | -2.963 | -5.155 | -0.030 |
4 | A | 4 | LYS | 1 | 0.831 | 0.892 | 2.192 | -9.859 | -8.070 | 6.741 | -2.183 | -6.346 | 0.022 |
5 | A | 5 | PHE | 0 | 0.007 | 0.009 | 3.607 | -1.196 | -0.754 | 0.012 | -0.050 | -0.404 | 0.000 |
6 | A | 6 | ASN | 0 | 0.026 | -0.002 | 5.907 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | 0.021 | 0.029 | 6.662 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.007 | -0.001 | 7.646 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ILE | 0 | 0.005 | 0.001 | 9.491 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASN | 0 | -0.009 | -0.023 | 11.160 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ARG | 1 | 0.791 | 0.883 | 10.124 | -1.163 | -1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | VAL | 0 | -0.055 | -0.018 | 13.131 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | -0.045 | -0.001 | 15.624 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.012 | 0.004 | 17.146 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | HIS | 0 | 0.046 | 0.016 | 16.784 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.878 | -0.922 | 21.254 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.021 | 0.017 | 23.309 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLY | 0 | -0.003 | -0.016 | 24.387 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | TYR | 0 | -0.116 | -0.090 | 26.607 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ALA | 0 | 0.017 | 0.013 | 28.283 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASN | 0 | -0.022 | -0.029 | 29.926 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | HIS | 0 | 0.093 | 0.047 | 32.646 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | PRO | 0 | 0.031 | 0.013 | 35.464 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LYS | 1 | 0.870 | 0.927 | 37.281 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASP | -1 | -0.750 | -0.842 | 31.331 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | 0.043 | 0.032 | 32.497 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | 0.004 | 0.005 | 29.652 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.016 | -0.013 | 27.933 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.816 | -0.876 | 28.904 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | -0.020 | -0.035 | 24.238 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ASN | 0 | -0.003 | -0.014 | 24.213 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | TRP | 0 | 0.045 | 0.022 | 19.494 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLY | 0 | 0.027 | 0.033 | 19.686 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.040 | -0.009 | 17.398 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | THR | 0 | 0.058 | 0.033 | 21.139 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.890 | 0.938 | 23.404 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.806 | 0.872 | 25.194 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | -0.021 | -0.009 | 18.924 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ALA | 0 | 0.020 | 0.016 | 20.334 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | 0.045 | 0.026 | 21.485 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | -0.026 | -0.002 | 21.177 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ASN | 0 | -0.089 | -0.066 | 16.739 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | 0.054 | 0.047 | 18.785 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | TYR | 0 | -0.040 | -0.031 | 21.085 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASN | 0 | 0.019 | -0.021 | 22.794 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.021 | 0.029 | 26.109 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | 0.030 | 0.008 | 27.810 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | MET | 0 | 0.007 | 0.034 | 23.080 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ARG | 1 | 0.926 | 0.971 | 26.325 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.014 | -0.005 | 27.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | MET | 0 | -0.038 | 0.018 | 21.270 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | THR | 0 | 0.019 | -0.015 | 20.508 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.855 | 0.912 | 15.480 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.794 | -0.886 | 16.178 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLN | 0 | 0.018 | 0.022 | 15.945 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | 0.042 | 0.015 | 17.003 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.020 | -0.004 | 11.710 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | SER | 0 | -0.012 | -0.024 | 12.335 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.034 | -0.017 | 13.188 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | TYR | 0 | -0.020 | -0.045 | 12.376 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ARG | 1 | 0.813 | 0.901 | 4.677 | 1.824 | 1.907 | -0.001 | -0.007 | -0.074 | 0.000 |
62 | A | 62 | LYS | 1 | 0.936 | 0.966 | 9.721 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | -0.028 | -0.015 | 12.224 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | -0.032 | -0.035 | 10.434 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | TRP | 0 | 0.027 | 0.021 | 3.062 | 0.047 | 0.537 | 0.013 | -0.150 | -0.353 | 0.000 |
66 | A | 66 | GLU | -1 | -0.816 | -0.906 | 6.470 | -1.339 | -1.339 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.881 | 0.965 | 8.391 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | TYR | 0 | -0.025 | -0.027 | 10.929 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ARG | 1 | 0.930 | 0.965 | 7.227 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.031 | 0.020 | 8.016 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASP | -1 | -0.857 | -0.919 | 2.908 | -2.078 | -0.069 | 0.486 | -1.122 | -1.373 | -0.009 |
72 | A | 72 | GLN | 0 | -0.045 | -0.006 | 5.007 | 0.589 | 0.685 | -0.001 | -0.002 | -0.092 | 0.000 |
73 | A | 73 | MET | 0 | -0.021 | 0.007 | 7.784 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | 0.055 | 0.043 | 9.681 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.803 | -0.887 | 9.780 | 1.618 | 1.618 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | -0.004 | 0.004 | 12.143 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.012 | 0.004 | 13.777 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.015 | 0.008 | 10.121 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PHE | 0 | -0.004 | -0.008 | 12.094 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLN | 0 | 0.065 | 0.024 | 14.445 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | PHE | 0 | 0.030 | 0.011 | 12.870 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | PHE | 0 | 0.035 | 0.017 | 12.759 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.738 | -0.830 | 15.190 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | 0.008 | 0.012 | 18.712 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.078 | -0.036 | 16.666 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.017 | -0.005 | 17.762 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASN | 0 | -0.077 | -0.049 | 20.332 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | HIS | 0 | 0.008 | 0.018 | 22.632 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLY | 0 | 0.051 | 0.051 | 22.400 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | TYR | 0 | 0.027 | -0.005 | 15.305 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLY | 0 | -0.003 | 0.000 | 19.494 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | -0.053 | -0.023 | 21.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | 0.036 | 0.003 | 19.261 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.034 | 0.005 | 17.657 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ARG | 1 | 0.837 | 0.918 | 18.841 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | MET | 0 | -0.030 | 0.000 | 21.955 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LEU | 0 | 0.026 | 0.010 | 15.329 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLN | 0 | -0.049 | -0.028 | 19.167 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ARG | 1 | 0.827 | 0.870 | 20.973 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | -0.053 | -0.021 | 21.652 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ALA | 0 | -0.008 | -0.020 | 19.371 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLY | 0 | -0.024 | -0.002 | 21.447 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | VAL | 0 | -0.052 | -0.019 | 20.331 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PRO | 0 | 0.034 | 0.003 | 23.764 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ASP | -1 | -0.816 | -0.900 | 22.992 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASP | -1 | -0.774 | -0.882 | 21.554 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLY | 0 | -0.040 | -0.005 | 20.973 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.055 | -0.034 | 17.453 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | 0.002 | 0.003 | 13.845 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.046 | 0.022 | 13.806 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | 0.010 | -0.011 | 14.501 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | VAL | 0 | 0.034 | 0.022 | 15.524 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.035 | 0.015 | 16.507 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LEU | 0 | -0.004 | 0.006 | 10.932 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LYS | 1 | 0.967 | 0.994 | 14.394 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.024 | 0.033 | 16.519 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ILE | 0 | -0.009 | -0.019 | 13.847 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASN | 0 | -0.101 | -0.060 | 11.861 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | SER | 0 | -0.096 | -0.071 | 15.612 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | 0.000 | 0.021 | 19.294 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PRO | 0 | 0.034 | 0.024 | 19.734 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLU | -1 | -0.800 | -0.920 | 16.122 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ASN | 0 | -0.022 | -0.019 | 19.487 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ASP | -1 | -0.801 | -0.900 | 22.827 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.024 | -0.002 | 17.225 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | 0.006 | -0.011 | 18.056 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | 0.008 | 0.018 | 21.624 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.882 | 0.937 | 24.629 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PHE | 0 | -0.018 | -0.002 | 19.061 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASN | 0 | -0.018 | -0.040 | 21.906 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ALA | 0 | 0.042 | 0.028 | 24.982 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | GLU | -1 | -0.805 | -0.874 | 24.962 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ARG | 1 | 0.797 | 0.881 | 21.428 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.016 | -0.005 | 26.385 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | VAL | 0 | 0.001 | 0.002 | 29.687 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PHE | 0 | 0.005 | -0.001 | 27.662 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | TYR | 0 | 0.011 | -0.020 | 29.734 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | THR | 0 | -0.084 | -0.054 | 31.674 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LYS | 1 | 0.912 | 0.968 | 32.527 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | LEU | 0 | -0.014 | 0.000 | 30.531 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLY | 0 | -0.002 | 0.019 | 32.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | THR | 0 | 0.008 | 0.010 | 33.124 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PHE | 0 | 0.038 | 0.021 | 34.861 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | THR | 0 | 0.050 | 0.016 | 34.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | 0.034 | 0.008 | 34.010 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PHE | 0 | 0.052 | 0.021 | 26.462 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLY | 0 | 0.010 | 0.017 | 29.964 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | LYS | 1 | 0.920 | 0.943 | 31.278 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.011 | -0.005 | 29.846 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | TRP | 0 | -0.012 | -0.006 | 25.892 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | VAL | 0 | 0.022 | 0.021 | 27.256 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.953 | 0.984 | 29.735 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ARG | 1 | 0.823 | 0.895 | 22.388 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | VAL | 0 | 0.015 | 0.013 | 24.787 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ALA | 0 | 0.015 | 0.000 | 26.388 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLN | 0 | -0.008 | -0.004 | 26.813 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASN | 0 | -0.017 | -0.022 | 22.442 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | -0.025 | -0.007 | 24.878 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | 0.001 | 0.020 | 27.451 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | HIS | 0 | -0.042 | -0.029 | 24.175 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ALA | 0 | -0.045 | -0.015 | 23.994 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | SER | 0 | -0.056 | -0.046 | 25.262 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ALA | 0 | -0.018 | 0.015 | 27.378 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |