![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5J75Z
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 | 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 | 163 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1613313.033823 |
---|---|
FMO2-HF: Nuclear repulsion | 1549182.136012 |
FMO2-HF: Total energy | -64130.897811 |
FMO2-MP2: Total energy | -64317.665081 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F038346/ligand_interaction/ligand_F038346.png)
Ligand Interaction
![ligand interaction](./Kdata/F038346/ligand_interaction/ligand_interaction_F038346.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. |
-15.193 | -7.655 | 7.818 | -4.886 | -10.473 | -0.008 |
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 | -0.796 | -0.899 | 2.263 | -8.216 | -3.674 | 2.291 | -2.650 | -4.184 | -0.022 |
4 | A | 4 | LYS | 1 | 0.903 | 0.948 | 1.928 | -8.026 | -6.425 | 5.507 | -1.903 | -5.204 | 0.014 |
5 | A | 5 | PHE | 0 | 0.021 | 0.020 | 3.876 | -1.274 | -0.686 | 0.009 | -0.164 | -0.434 | 0.000 |
6 | A | 6 | ASN | 0 | 0.031 | 0.003 | 5.819 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | -0.017 | -0.009 | 6.453 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.005 | -0.010 | 7.897 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ILE | 0 | 0.020 | 0.003 | 9.798 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASN | 0 | -0.024 | -0.031 | 10.895 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ARG | 1 | 0.927 | 0.978 | 11.812 | -0.730 | -0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | VAL | 0 | -0.039 | 0.003 | 13.440 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | -0.042 | -0.005 | 15.803 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.032 | 0.029 | 17.339 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | HIS | 0 | 0.047 | 0.008 | 16.720 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.938 | -0.963 | 21.207 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.019 | 0.000 | 23.521 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLY | 0 | 0.036 | 0.021 | 24.598 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | TYR | 0 | -0.123 | -0.091 | 27.025 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ALA | 0 | 0.014 | 0.004 | 28.588 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASN | 0 | 0.012 | -0.007 | 30.262 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | HIS | 0 | 0.055 | 0.044 | 32.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | PRO | 0 | 0.019 | -0.006 | 35.703 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LYS | 1 | 0.905 | 0.940 | 38.227 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASP | -1 | -0.818 | -0.900 | 31.972 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | 0.053 | 0.032 | 32.673 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | -0.029 | -0.018 | 29.883 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.010 | -0.003 | 28.158 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.842 | -0.877 | 28.875 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | -0.037 | -0.051 | 24.248 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ASN | 0 | -0.003 | -0.012 | 24.506 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | TRP | 0 | 0.017 | 0.009 | 19.853 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLY | 0 | 0.022 | 0.028 | 19.878 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.028 | 0.002 | 17.584 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | THR | 0 | 0.035 | 0.018 | 21.460 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.999 | 0.985 | 23.612 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.881 | 0.936 | 25.374 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | -0.020 | -0.001 | 19.216 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ALA | 0 | 0.039 | 0.018 | 20.928 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | 0.012 | -0.002 | 21.920 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | -0.046 | 0.003 | 21.468 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ASN | 0 | -0.123 | -0.084 | 17.053 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | 0.051 | 0.033 | 19.098 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | TYR | 0 | -0.035 | -0.013 | 21.136 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASN | 0 | 0.020 | -0.019 | 22.883 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.018 | 0.026 | 26.029 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | 0.003 | -0.001 | 27.822 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | MET | 0 | 0.029 | 0.039 | 23.757 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ARG | 1 | 0.953 | 0.975 | 26.421 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.016 | -0.008 | 27.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | MET | 0 | -0.029 | 0.022 | 21.485 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | THR | 0 | 0.061 | 0.040 | 20.835 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.891 | 0.937 | 15.486 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.867 | -0.942 | 16.449 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLN | 0 | -0.001 | -0.008 | 16.145 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | 0.041 | 0.013 | 17.279 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.014 | -0.005 | 11.794 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | SER | 0 | -0.010 | -0.010 | 12.435 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.014 | 0.003 | 13.231 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | TYR | 0 | -0.031 | -0.050 | 12.437 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ARG | 1 | 0.922 | 0.970 | 4.209 | 1.638 | 1.802 | -0.001 | -0.030 | -0.133 | 0.000 |
62 | A | 62 | LYS | 1 | 0.980 | 1.000 | 9.529 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | -0.054 | -0.039 | 12.102 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | -0.029 | -0.025 | 10.599 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | TRP | 0 | 0.017 | 0.012 | 3.178 | 0.186 | 0.502 | 0.005 | -0.076 | -0.246 | 0.000 |
66 | A | 66 | GLU | -1 | -0.890 | -0.961 | 7.438 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.873 | 0.957 | 8.861 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | TYR | 0 | -0.028 | -0.029 | 11.446 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ARG | 1 | 0.982 | 1.001 | 7.757 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.026 | 0.013 | 8.501 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASP | -1 | -0.941 | -0.972 | 3.625 | -0.189 | 0.138 | 0.007 | -0.063 | -0.272 | 0.000 |
72 | A | 72 | GLN | 0 | -0.015 | -0.017 | 5.487 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | MET | 0 | -0.050 | 0.006 | 8.360 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | 0.066 | 0.042 | 10.074 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.916 | -0.958 | 9.828 | 1.327 | 1.327 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | 0.020 | 0.010 | 12.154 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.016 | 0.008 | 14.264 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.029 | 0.016 | 10.566 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PHE | 0 | -0.026 | -0.021 | 12.601 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLN | 0 | 0.042 | 0.018 | 14.822 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | PHE | 0 | 0.018 | 0.005 | 13.530 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | PHE | 0 | 0.031 | 0.003 | 13.462 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.767 | -0.866 | 15.731 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | -0.012 | -0.012 | 19.230 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.064 | -0.016 | 17.109 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.047 | -0.017 | 17.956 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASN | 0 | -0.033 | -0.003 | 20.547 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | HIS | 0 | -0.007 | 0.003 | 23.187 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLY | 0 | 0.051 | 0.044 | 22.868 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | TYR | 0 | 0.026 | 0.002 | 15.758 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLY | 0 | -0.011 | 0.003 | 20.008 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | -0.003 | -0.014 | 22.051 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | 0.028 | 0.005 | 19.693 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | -0.005 | -0.014 | 18.310 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ARG | 1 | 0.936 | 0.970 | 19.480 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | MET | 0 | -0.051 | -0.002 | 22.495 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LEU | 0 | 0.031 | 0.006 | 15.771 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLN | 0 | -0.028 | -0.010 | 19.780 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ARG | 1 | 0.852 | 0.915 | 21.489 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | -0.081 | -0.037 | 22.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ALA | 0 | 0.024 | -0.006 | 20.075 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLY | 0 | -0.040 | -0.006 | 22.089 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | VAL | 0 | -0.052 | -0.023 | 20.460 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PRO | 0 | 0.016 | -0.009 | 23.892 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ASP | -1 | -0.826 | -0.903 | 23.624 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASP | -1 | -0.838 | -0.917 | 21.984 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLY | 0 | -0.096 | -0.058 | 21.091 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.061 | -0.033 | 18.055 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | -0.006 | -0.008 | 13.851 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.054 | 0.030 | 14.290 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | 0.006 | -0.004 | 15.144 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | VAL | 0 | 0.045 | 0.010 | 16.141 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.029 | 0.024 | 16.881 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LEU | 0 | 0.005 | 0.000 | 11.084 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LYS | 1 | 0.939 | 0.975 | 14.834 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.024 | 0.015 | 17.044 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ILE | 0 | -0.025 | -0.026 | 14.520 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASN | 0 | -0.045 | -0.043 | 12.203 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | SER | 0 | -0.106 | -0.031 | 16.209 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.014 | 0.010 | 19.656 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PRO | 0 | 0.050 | 0.029 | 20.321 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLU | -1 | -0.836 | -0.939 | 16.747 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ASN | 0 | 0.011 | 0.002 | 20.096 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ASP | -1 | -0.820 | -0.914 | 23.321 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.044 | -0.007 | 17.865 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.020 | -0.024 | 18.522 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | 0.011 | 0.018 | 22.160 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.945 | 0.979 | 24.925 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PHE | 0 | -0.012 | 0.000 | 19.794 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASN | 0 | -0.002 | -0.035 | 22.824 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ALA | 0 | 0.028 | 0.020 | 25.464 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | GLU | -1 | -0.843 | -0.916 | 25.274 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ARG | 1 | 0.813 | 0.883 | 22.067 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.005 | 0.004 | 26.813 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | VAL | 0 | 0.015 | 0.014 | 30.117 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PHE | 0 | -0.005 | -0.005 | 28.288 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | TYR | 0 | 0.011 | -0.005 | 30.304 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | THR | 0 | -0.077 | -0.041 | 32.075 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LYS | 1 | 0.911 | 0.973 | 32.353 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | LEU | 0 | 0.007 | -0.005 | 31.432 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLY | 0 | -0.035 | 0.006 | 32.775 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | THR | 0 | 0.011 | 0.015 | 33.647 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PHE | 0 | 0.038 | 0.002 | 35.302 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | THR | 0 | 0.036 | 0.006 | 34.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | 0.017 | -0.005 | 34.502 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PHE | 0 | 0.027 | 0.016 | 26.753 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLY | 0 | 0.007 | 0.014 | 30.417 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | LYS | 1 | 0.962 | 0.967 | 31.808 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.005 | 0.000 | 30.381 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | TRP | 0 | -0.007 | 0.000 | 26.388 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | VAL | 0 | 0.031 | 0.027 | 27.792 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.949 | 0.976 | 30.286 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ARG | 1 | 0.888 | 0.934 | 23.109 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | VAL | 0 | -0.007 | 0.003 | 25.237 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ALA | 0 | 0.025 | 0.012 | 26.983 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLN | 0 | -0.019 | -0.017 | 27.507 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASN | 0 | -0.024 | -0.026 | 22.947 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | -0.025 | -0.005 | 25.631 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | -0.025 | -0.005 | 28.111 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | HIS | 0 | -0.016 | -0.012 | 24.636 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ALA | 0 | -0.043 | -0.010 | 24.503 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | SER | 0 | -0.057 | -0.016 | 25.782 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ALA | 0 | -0.021 | -0.003 | 27.379 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |