![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 66JZZ
Calculation Name: 1Q6W-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1Q6W
Chain ID: A
UniProt ID: O28346
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 151 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1350869.657136 |
---|---|
FMO2-HF: Nuclear repulsion | 1292896.064807 |
FMO2-HF: Total energy | -57973.592329 |
FMO2-MP2: Total energy | -58146.407172 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F023717/ligand_interaction/ligand_F023717.png)
Ligand Interaction
![ligand interaction](./Kdata/F023717/ligand_interaction/ligand_interaction_F023717.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:9:ALA)
Summations of interaction energy for
fragment #1(A:9:ALA)
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. |
-12.181 | -5.742 | 10.047 | -6.667 | -9.82 | -0.059 |
Interaction energy analysis for fragmet #1(A:9:ALA)
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 | 11 | ASN | 0 | 0.019 | -0.009 | 3.893 | -1.293 | 0.093 | -0.014 | -0.680 | -0.692 | 0.002 |
4 | A | 12 | PRO | 0 | -0.011 | 0.027 | 5.108 | -0.099 | 0.008 | -0.001 | -0.005 | -0.100 | 0.000 |
5 | A | 13 | ILE | 0 | 0.007 | 0.016 | 6.825 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | TYR | 0 | 0.040 | 0.024 | 9.322 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | PHE | 0 | -0.012 | -0.004 | 12.990 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | GLU | -1 | -0.783 | -0.888 | 16.128 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | SER | 0 | -0.035 | -0.013 | 12.625 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | ILE | 0 | 0.018 | 0.028 | 10.784 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | GLN | 0 | -0.080 | -0.042 | 14.707 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ILE | 0 | -0.011 | -0.017 | 17.808 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | GLY | 0 | 0.007 | 0.012 | 20.120 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | GLU | -1 | -0.868 | -0.925 | 12.963 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | LYS | 1 | 0.836 | 0.908 | 15.984 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | ILE | 0 | -0.028 | -0.007 | 10.936 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | GLU | -1 | -0.858 | -0.948 | 14.042 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | GLY | 0 | -0.007 | -0.005 | 13.508 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | LEU | 0 | -0.039 | -0.021 | 13.217 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | PRO | 0 | 0.012 | -0.013 | 15.128 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | ARG | 1 | 0.844 | 0.914 | 18.065 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | THR | 0 | -0.025 | -0.010 | 20.648 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | VAL | 0 | -0.030 | 0.014 | 23.358 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | THR | 0 | 0.014 | -0.007 | 25.149 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | GLU | -1 | -0.895 | -0.956 | 27.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | THR | 0 | 0.041 | 0.012 | 26.479 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ASP | -1 | -0.784 | -0.861 | 22.926 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | ILE | 0 | -0.031 | -0.002 | 25.678 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | TRP | 0 | 0.062 | 0.024 | 28.819 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | THR | 0 | -0.044 | -0.026 | 23.806 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | PHE | 0 | -0.009 | -0.021 | 24.378 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | ALA | 0 | 0.016 | 0.013 | 26.911 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | TYR | 0 | -0.030 | -0.027 | 28.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | LEU | 0 | -0.047 | -0.009 | 22.780 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | THR | 0 | -0.012 | -0.021 | 27.148 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | ALA | 0 | -0.039 | -0.012 | 29.289 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ASP | -1 | -0.914 | -0.939 | 31.998 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | PHE | 0 | -0.010 | -0.021 | 33.218 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | PHE | 0 | 0.015 | 0.009 | 35.591 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | PRO | 0 | 0.048 | 0.015 | 36.607 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | LEU | 0 | -0.062 | -0.029 | 36.634 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | HIS | 0 | -0.075 | -0.047 | 32.658 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | THR | 0 | 0.030 | 0.011 | 33.847 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | ASP | -1 | -0.862 | -0.923 | 36.252 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | VAL | 0 | 0.018 | -0.002 | 38.849 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | GLU | -1 | -0.803 | -0.886 | 40.914 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | PHE | 0 | 0.004 | 0.011 | 41.027 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | ALA | 0 | 0.049 | 0.025 | 39.638 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | LYS | 1 | 0.781 | 0.888 | 41.553 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | LYS | 1 | 0.823 | 0.911 | 44.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | THR | 0 | -0.020 | -0.018 | 41.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | ILE | 0 | 0.004 | -0.005 | 40.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | PHE | 0 | 0.037 | 0.017 | 36.688 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | GLY | 0 | -0.018 | 0.005 | 39.849 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | LYS | 1 | 0.891 | 0.935 | 37.647 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | PRO | 0 | 0.044 | 0.027 | 35.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | ILE | 0 | -0.057 | -0.023 | 32.696 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | ALA | 0 | 0.059 | 0.023 | 27.580 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | GLN | 0 | 0.034 | 0.017 | 28.126 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | GLY | 0 | 0.035 | 0.010 | 27.523 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | MET | 0 | 0.029 | 0.002 | 25.045 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | LEU | 0 | 0.015 | 0.043 | 22.848 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | VAL | 0 | -0.004 | -0.006 | 22.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | LEU | 0 | 0.003 | -0.004 | 21.809 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | SER | 0 | -0.009 | -0.018 | 19.737 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ILE | 0 | -0.019 | -0.012 | 18.004 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | ALA | 0 | -0.031 | -0.013 | 17.221 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | LEU | 0 | 0.009 | -0.002 | 16.346 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | GLY | 0 | 0.031 | 0.024 | 13.759 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | MET | 0 | -0.069 | -0.016 | 12.349 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | VAL | 0 | 0.004 | 0.001 | 12.539 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | ASP | -1 | -0.869 | -0.948 | 9.922 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | GLN | 0 | -0.009 | 0.000 | 8.054 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | VAL | 0 | -0.028 | 0.005 | 6.909 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | ILE | 0 | 0.011 | 0.019 | 6.335 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | LEU | 0 | 0.052 | 0.017 | 3.964 | 0.000 | 0.422 | 0.000 | -0.157 | -0.266 | 0.000 |
77 | A | 85 | SER | 0 | -0.074 | -0.042 | 2.068 | -10.549 | -8.795 | 4.970 | -3.358 | -3.367 | -0.040 |
78 | A | 86 | ASN | 0 | -0.036 | -0.023 | 3.202 | 3.691 | 4.410 | 0.420 | -0.146 | -0.994 | 0.001 |
79 | A | 87 | TYR | 0 | -0.010 | -0.011 | 2.603 | -1.892 | -1.271 | 2.113 | -1.132 | -1.601 | -0.007 |
80 | A | 88 | ASP | -1 | -0.810 | -0.875 | 2.651 | -3.870 | -2.224 | 2.515 | -1.524 | -2.637 | -0.015 |
81 | A | 89 | VAL | 0 | 0.040 | 0.005 | 3.264 | 0.596 | 0.380 | 0.044 | 0.335 | -0.163 | 0.000 |
82 | A | 90 | SER | 0 | -0.053 | -0.041 | 6.322 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | SER | 0 | -0.051 | -0.039 | 8.435 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | VAL | 0 | 0.004 | -0.008 | 9.287 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | ILE | 0 | -0.042 | -0.008 | 11.577 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | ALA | 0 | 0.016 | 0.005 | 14.639 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | PHE | 0 | -0.006 | 0.000 | 16.147 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | PHE | 0 | -0.051 | -0.021 | 17.236 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLY | 0 | 0.042 | 0.018 | 20.514 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | ILE | 0 | -0.031 | -0.027 | 21.534 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | LYS | 1 | 0.857 | 0.931 | 23.968 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | ASP | -1 | -0.830 | -0.892 | 26.272 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | VAL | 0 | 0.023 | 0.003 | 25.616 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | ARG | 1 | 0.815 | 0.888 | 28.077 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | PHE | 0 | 0.029 | 0.013 | 27.196 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | LEU | 0 | -0.043 | -0.022 | 30.090 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | ARG | 1 | 0.858 | 0.923 | 31.339 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | PRO | 0 | -0.016 | 0.012 | 31.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | VAL | 0 | 0.020 | 0.008 | 26.693 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | PHE | 0 | -0.007 | -0.006 | 30.100 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ILE | 0 | 0.019 | -0.004 | 29.848 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | GLY | 0 | 0.024 | 0.009 | 29.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | ASP | -1 | -0.811 | -0.870 | 28.135 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | THR | 0 | -0.043 | -0.035 | 23.088 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | ILE | 0 | -0.008 | -0.002 | 21.797 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | ALA | 0 | 0.037 | 0.011 | 19.814 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | ALA | 0 | 0.009 | 0.003 | 17.602 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | SER | 0 | 0.012 | 0.024 | 17.713 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | ALA | 0 | 0.009 | 0.001 | 15.643 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | GLU | -1 | -0.864 | -0.932 | 16.972 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | VAL | 0 | -0.007 | 0.018 | 15.705 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | VAL | 0 | 0.008 | -0.015 | 18.538 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | GLU | -1 | -0.804 | -0.876 | 21.509 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | LYS | 1 | 0.809 | 0.895 | 18.401 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | GLN | 0 | -0.073 | -0.032 | 22.050 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ASP | -1 | -0.815 | -0.890 | 22.528 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | PHE | 0 | -0.050 | -0.017 | 22.207 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | ASP | -1 | -0.760 | -0.853 | 21.848 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | GLU | -1 | -0.814 | -0.893 | 23.248 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | LYS | 1 | 0.781 | 0.873 | 19.358 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | SER | 0 | -0.057 | -0.051 | 18.184 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLY | 0 | 0.076 | 0.031 | 18.575 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | VAL | 0 | -0.031 | -0.006 | 18.655 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | VAL | 0 | 0.001 | -0.006 | 16.202 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | THR | 0 | -0.042 | -0.058 | 18.438 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | TYR | 0 | 0.024 | 0.011 | 13.074 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | LYS | 1 | 0.855 | 0.915 | 19.219 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | LEU | 0 | -0.009 | -0.007 | 18.379 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | GLU | -1 | -0.846 | -0.898 | 21.180 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | VAL | 0 | 0.024 | 0.013 | 21.461 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | LYS | 1 | 0.865 | 0.923 | 22.952 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | ASN | 0 | 0.023 | -0.002 | 24.379 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | GLN | 0 | 0.049 | 0.002 | 26.738 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | ARG | 1 | 0.733 | 0.845 | 27.688 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | GLY | 0 | 0.012 | 0.013 | 28.293 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | GLU | -1 | -0.844 | -0.890 | 29.315 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | LEU | 0 | 0.006 | 0.003 | 26.191 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | VAL | 0 | 0.002 | -0.002 | 26.334 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | LEU | 0 | 0.017 | 0.016 | 23.732 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | THR | 0 | 0.016 | 0.000 | 25.364 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | ALA | 0 | 0.003 | -0.001 | 23.442 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | LEU | 0 | -0.023 | 0.002 | 23.147 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | TYR | 0 | 0.034 | 0.015 | 14.933 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | SER | 0 | 0.043 | 0.021 | 18.982 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | ALA | 0 | 0.014 | 0.018 | 15.126 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | LEU | 0 | -0.008 | 0.007 | 16.992 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | ILE | 0 | -0.019 | -0.015 | 13.033 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | ARG | 1 | 0.915 | 0.942 | 12.458 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | LYS | 1 | 0.791 | 0.876 | 14.689 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | THR | 0 | -0.042 | -0.047 | 15.143 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | PRO | 0 | -0.060 | -0.015 | 14.678 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |