![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 8JZLY
Calculation Name: 2IKB-A-Xray311
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: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 164 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1614982.939382 |
---|---|
FMO2-HF: Nuclear repulsion | 1550832.934425 |
FMO2-HF: Total energy | -64150.004957 |
FMO2-MP2: Total energy | -64336.867351 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015535/ligand_interaction/ligand_F015535.png)
Ligand Interaction
![ligand interaction](./Kdata/F015535/ligand_interaction/ligand_interaction_F015535.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. |
-15.178 | -7.989 | 8.477 | -5.034 | -10.633 | -0.01 |
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 | -8.272 | -3.693 | 2.403 | -2.725 | -4.258 | -0.023 |
4 | A | 4 | LYS | 1 | 0.902 | 0.947 | 1.891 | -7.770 | -6.523 | 6.050 | -1.992 | -5.305 | 0.013 |
5 | A | 5 | PHE | 0 | 0.019 | 0.021 | 3.858 | -1.366 | -0.789 | 0.011 | -0.153 | -0.436 | 0.000 |
6 | A | 6 | ASN | 0 | 0.033 | 0.003 | 5.812 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | -0.016 | -0.008 | 6.415 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.003 | -0.010 | 7.860 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ILE | 0 | 0.018 | 0.003 | 9.793 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASN | 0 | -0.025 | -0.031 | 10.862 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ARG | 1 | 0.929 | 0.979 | 11.792 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | VAL | 0 | -0.039 | 0.002 | 13.441 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | -0.048 | -0.008 | 15.800 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.035 | 0.029 | 17.335 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | HIS | 0 | 0.048 | 0.010 | 16.687 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.937 | -0.963 | 21.175 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.017 | -0.001 | 23.514 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLY | 0 | 0.037 | 0.021 | 24.591 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | TYR | 0 | -0.125 | -0.090 | 27.021 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ALA | 0 | 0.016 | 0.004 | 28.583 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASN | 0 | 0.015 | -0.005 | 30.260 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | HIS | 0 | 0.051 | 0.042 | 32.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | PRO | 0 | 0.019 | -0.005 | 35.703 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LYS | 1 | 0.906 | 0.940 | 38.229 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASP | -1 | -0.817 | -0.900 | 31.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | 0.056 | 0.033 | 32.675 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | -0.032 | -0.020 | 29.884 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.008 | -0.004 | 28.160 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.840 | -0.876 | 28.876 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | -0.035 | -0.050 | 24.248 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ASN | 0 | -0.001 | -0.012 | 24.499 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | TRP | 0 | 0.007 | 0.005 | 19.846 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLY | 0 | 0.029 | 0.031 | 19.874 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.032 | 0.000 | 17.579 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | THR | 0 | 0.038 | 0.019 | 21.459 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.997 | 0.985 | 23.611 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.880 | 0.937 | 25.373 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | -0.018 | 0.000 | 19.219 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ALA | 0 | 0.034 | 0.016 | 20.928 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | 0.015 | 0.000 | 21.917 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | -0.041 | 0.005 | 21.471 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ASN | 0 | -0.123 | -0.083 | 17.054 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | 0.048 | 0.032 | 19.092 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | TYR | 0 | -0.034 | -0.014 | 21.128 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASN | 0 | 0.019 | -0.019 | 22.875 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.017 | 0.025 | 26.020 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | 0.002 | -0.002 | 27.812 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | MET | 0 | 0.031 | 0.041 | 23.746 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ARG | 1 | 0.948 | 0.974 | 26.412 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.010 | -0.006 | 27.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | MET | 0 | -0.029 | 0.022 | 21.480 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | THR | 0 | 0.060 | 0.039 | 20.853 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.890 | 0.937 | 15.452 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.867 | -0.942 | 16.447 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLN | 0 | 0.002 | -0.006 | 16.157 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | 0.039 | 0.012 | 17.267 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.014 | -0.005 | 11.781 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | SER | 0 | -0.009 | -0.009 | 12.425 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.016 | 0.002 | 13.222 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | TYR | 0 | -0.030 | -0.051 | 12.437 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ARG | 1 | 0.921 | 0.971 | 4.218 | 1.596 | 1.758 | 0.000 | -0.029 | -0.132 | 0.000 |
62 | A | 62 | LYS | 1 | 0.981 | 1.001 | 9.529 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | -0.053 | -0.038 | 12.101 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | -0.032 | -0.027 | 10.606 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | TRP | 0 | 0.016 | 0.012 | 3.186 | 0.201 | 0.513 | 0.006 | -0.075 | -0.243 | 0.000 |
66 | A | 66 | GLU | -1 | -0.891 | -0.962 | 7.440 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.876 | 0.959 | 8.869 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | TYR | 0 | -0.028 | -0.029 | 11.461 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ARG | 1 | 0.982 | 1.000 | 7.777 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.028 | 0.014 | 8.518 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASP | -1 | -0.944 | -0.973 | 3.652 | -0.177 | 0.135 | 0.007 | -0.060 | -0.259 | 0.000 |
72 | A | 72 | GLN | 0 | -0.016 | -0.018 | 5.512 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | MET | 0 | -0.048 | 0.007 | 8.388 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | 0.066 | 0.042 | 10.098 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.917 | -0.959 | 9.811 | 1.340 | 1.340 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | 0.022 | 0.011 | 12.138 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.016 | 0.008 | 14.288 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.029 | 0.016 | 10.586 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PHE | 0 | -0.023 | -0.020 | 12.619 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLN | 0 | 0.040 | 0.017 | 14.835 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | PHE | 0 | 0.017 | 0.004 | 13.549 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | PHE | 0 | 0.028 | 0.002 | 13.469 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.764 | -0.865 | 15.742 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | -0.013 | -0.012 | 19.241 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.072 | -0.019 | 17.124 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.042 | -0.015 | 17.962 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASN | 0 | -0.029 | -0.001 | 20.555 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | HIS | 0 | -0.009 | 0.002 | 23.199 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLY | 0 | 0.053 | 0.044 | 22.879 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | TYR | 0 | 0.022 | 0.000 | 15.765 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLY | 0 | -0.009 | 0.003 | 20.023 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | -0.001 | -0.013 | 22.065 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | 0.027 | 0.006 | 19.709 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | -0.001 | -0.013 | 18.329 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ARG | 1 | 0.935 | 0.970 | 19.499 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | MET | 0 | -0.056 | -0.004 | 22.522 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LEU | 0 | 0.032 | 0.006 | 15.794 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLN | 0 | -0.029 | -0.011 | 19.803 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ARG | 1 | 0.853 | 0.916 | 21.514 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | -0.082 | -0.037 | 22.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ALA | 0 | 0.027 | -0.006 | 20.101 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLY | 0 | -0.040 | -0.005 | 22.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | VAL | 0 | -0.055 | -0.025 | 20.486 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PRO | 0 | 0.018 | -0.009 | 23.918 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ASP | -1 | -0.828 | -0.903 | 23.647 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASP | -1 | -0.838 | -0.916 | 22.005 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLY | 0 | -0.098 | -0.058 | 21.110 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.058 | -0.032 | 18.072 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | -0.004 | -0.008 | 13.876 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.051 | 0.028 | 14.311 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | 0.006 | -0.004 | 15.168 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | VAL | 0 | 0.047 | 0.012 | 16.165 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.027 | 0.023 | 16.905 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LEU | 0 | 0.005 | 0.000 | 11.110 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LYS | 1 | 0.940 | 0.976 | 14.861 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.025 | 0.015 | 17.057 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ILE | 0 | -0.027 | -0.025 | 14.545 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASN | 0 | -0.049 | -0.045 | 12.219 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | SER | 0 | -0.105 | -0.031 | 16.225 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.014 | 0.009 | 19.672 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PRO | 0 | 0.050 | 0.029 | 20.338 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLU | -1 | -0.836 | -0.940 | 16.733 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ASN | 0 | 0.015 | 0.004 | 20.121 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ASP | -1 | -0.817 | -0.913 | 23.345 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.043 | -0.007 | 17.890 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.025 | -0.026 | 18.543 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | 0.013 | 0.018 | 22.183 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.948 | 0.980 | 24.950 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PHE | 0 | -0.018 | -0.003 | 19.812 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASN | 0 | 0.002 | -0.034 | 22.843 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ALA | 0 | 0.029 | 0.020 | 25.484 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | GLU | -1 | -0.844 | -0.916 | 25.295 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ARG | 1 | 0.812 | 0.882 | 22.081 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.002 | 0.005 | 26.831 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | VAL | 0 | 0.016 | 0.014 | 30.136 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PHE | 0 | -0.004 | -0.005 | 28.305 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | TYR | 0 | 0.008 | -0.007 | 30.321 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | THR | 0 | -0.077 | -0.040 | 32.091 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LYS | 1 | 0.911 | 0.973 | 32.372 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | LEU | 0 | 0.007 | -0.005 | 31.447 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLY | 0 | -0.036 | 0.004 | 32.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | THR | 0 | 0.017 | 0.017 | 33.660 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PHE | 0 | 0.032 | -0.001 | 35.313 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | THR | 0 | 0.039 | 0.007 | 34.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | 0.017 | -0.005 | 34.508 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PHE | 0 | 0.028 | 0.017 | 26.760 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLY | 0 | 0.006 | 0.013 | 30.426 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | LYS | 1 | 0.964 | 0.968 | 31.819 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.006 | 0.000 | 30.389 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | TRP | 0 | -0.011 | -0.002 | 26.400 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | VAL | 0 | 0.034 | 0.028 | 27.805 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.948 | 0.976 | 30.299 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ARG | 1 | 0.892 | 0.935 | 23.120 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | VAL | 0 | -0.007 | 0.003 | 25.253 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ALA | 0 | 0.026 | 0.013 | 26.999 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLN | 0 | -0.019 | -0.018 | 27.489 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASN | 0 | -0.025 | -0.026 | 22.962 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | -0.027 | -0.005 | 25.648 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | -0.026 | -0.006 | 28.130 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | HIS | 0 | -0.017 | -0.013 | 24.619 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ALA | 0 | -0.045 | -0.010 | 24.524 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | SER | 0 | -0.052 | -0.019 | 25.803 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ALA | 0 | -0.023 | -0.003 | 27.363 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | NME | 0 | -0.004 | 0.002 | 28.980 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |