FMODB ID: R8LY8
Calculation Name: 2HR3-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2HR3
Chain ID: A
UniProt ID: Q9HZE1
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptHSide |
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. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1176846.115859 |
---|---|
FMO2-HF: Nuclear repulsion | 1120490.138792 |
FMO2-HF: Total energy | -56355.977067 |
FMO2-MP2: Total energy | -56521.544027 |
3D Structure
Ligand structure
Ligand Interaction
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:2:PRO)
Summations of interaction energy for
fragment #1(A:2:PRO)
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. |
-0.839 | 1.277 | 0.032 | -0.975 | -1.172 | 0.001 |
Interaction energy analysis for fragmet #1(A:2:PRO)
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 | 4 | ASN | 0 | 0.058 | 0.013 | 3.852 | -1.594 | -0.383 | -0.015 | -0.522 | -0.674 | 0.004 |
4 | A | 5 | GLN | 0 | -0.040 | -0.039 | 6.657 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | ASP | -1 | -0.781 | -0.863 | 3.408 | -0.284 | 0.621 | 0.047 | -0.453 | -0.498 | -0.003 |
6 | A | 7 | LEU | 0 | -0.013 | -0.003 | 5.441 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | GLN | 0 | -0.019 | -0.026 | 6.612 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | LEU | 0 | 0.023 | 0.029 | 8.985 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ALA | 0 | 0.043 | 0.021 | 7.801 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | ALA | 0 | -0.054 | -0.027 | 9.776 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | HIS | 0 | 0.040 | 0.013 | 12.228 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | LEU | 0 | 0.064 | 0.049 | 12.555 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ARG | 1 | 1.007 | 0.995 | 13.405 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | SER | 0 | -0.092 | -0.029 | 15.177 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLN | 0 | 0.078 | 0.022 | 17.608 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | VAL | 0 | 0.074 | 0.065 | 17.609 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | THR | 0 | -0.069 | -0.043 | 18.604 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | THR | 0 | -0.045 | -0.055 | 21.084 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | LEU | 0 | 0.018 | 0.023 | 22.920 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | THR | 0 | 0.021 | -0.009 | 22.821 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ARG | 1 | 0.924 | 0.962 | 22.128 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ARG | 1 | 0.782 | 0.888 | 27.244 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | LEU | 0 | 0.098 | 0.038 | 27.202 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ARG | 1 | 0.881 | 0.959 | 27.338 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ARG | 1 | 0.922 | 0.941 | 28.834 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | GLU | -1 | -0.779 | -0.862 | 33.268 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ALA | 0 | -0.028 | -0.005 | 34.826 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLN | 0 | -0.070 | -0.038 | 36.440 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ALA | 0 | 0.024 | 0.022 | 38.220 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | ASP | -1 | -0.810 | -0.891 | 38.649 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PRO | 0 | 0.050 | -0.009 | 38.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | VAL | 0 | 0.022 | 0.037 | 38.733 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLN | 0 | -0.002 | -0.020 | 40.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | PHE | 0 | -0.028 | -0.016 | 31.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | -0.035 | -0.037 | 35.614 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | GLN | 0 | -0.017 | -0.020 | 36.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LEU | 0 | -0.013 | 0.010 | 34.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | VAL | 0 | -0.012 | 0.001 | 31.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | VAL | 0 | 0.015 | 0.015 | 33.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | LEU | 0 | 0.035 | 0.002 | 35.524 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLY | 0 | -0.028 | -0.026 | 33.498 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ALA | 0 | 0.006 | 0.001 | 31.512 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ILE | 0 | -0.007 | -0.001 | 32.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ASP | -1 | -0.791 | -0.860 | 35.005 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | ARG | 1 | 0.834 | 0.908 | 28.175 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | LEU | 0 | -0.051 | -0.020 | 29.450 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | GLY | 0 | 0.032 | 0.021 | 32.497 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLY | 0 | -0.037 | -0.016 | 35.390 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ASP | -1 | -0.878 | -0.949 | 37.822 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | VAL | 0 | 0.026 | 0.044 | 34.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | THR | 0 | -0.010 | 0.002 | 36.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | PRO | 0 | 0.037 | 0.003 | 36.419 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | SER | 0 | -0.014 | -0.018 | 34.915 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLU | -1 | -0.814 | -0.894 | 32.256 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | LEU | 0 | 0.027 | 0.019 | 31.216 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | ALA | 0 | -0.010 | -0.021 | 31.607 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ALA | 0 | -0.035 | -0.010 | 28.653 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ALA | 0 | 0.044 | 0.031 | 27.094 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | GLU | -1 | -0.822 | -0.895 | 26.897 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ARG | 1 | 0.848 | 0.913 | 23.916 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | MET | 0 | -0.045 | 0.006 | 27.701 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ARG | 1 | 0.966 | 0.969 | 31.252 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | SER | 0 | 0.057 | 0.024 | 33.576 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | SER | 0 | 0.000 | -0.015 | 36.378 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | ASN | 0 | -0.049 | -0.026 | 35.780 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | 0.108 | 0.047 | 35.065 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ALA | 0 | 0.006 | 0.017 | 37.739 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ALA | 0 | -0.032 | -0.039 | 41.080 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | LEU | 0 | 0.067 | 0.038 | 37.128 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LEU | 0 | -0.021 | -0.003 | 38.997 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ARG | 1 | 0.972 | 0.981 | 42.042 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | GLU | -1 | -0.961 | -0.979 | 43.323 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | LEU | 0 | 0.029 | 0.015 | 39.686 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | GLU | -1 | -0.818 | -0.878 | 44.376 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ARG | 1 | 0.872 | 0.941 | 47.202 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | GLY | 0 | 0.016 | 0.012 | 47.909 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | GLY | 0 | 0.049 | 0.034 | 48.469 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | LEU | 0 | -0.018 | 0.013 | 43.049 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | ILE | 0 | -0.034 | -0.032 | 41.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | VAL | 0 | -0.009 | -0.014 | 44.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ARG | 1 | 0.853 | 0.925 | 44.907 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | HIS | 0 | 0.041 | 0.029 | 44.881 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | -0.002 | -0.012 | 45.963 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ASP | -1 | -0.790 | -0.894 | 47.876 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | PRO | 0 | 0.006 | 0.033 | 50.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLN | 0 | 0.022 | -0.004 | 50.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ASP | -1 | -0.827 | -0.904 | 45.890 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLY | 0 | -0.022 | -0.011 | 45.061 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ARG | 1 | 0.750 | 0.838 | 44.887 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ARG | 1 | 0.875 | 0.949 | 39.771 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | THR | 0 | -0.016 | -0.002 | 42.963 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | ARG | 1 | 0.820 | 0.885 | 37.173 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | VAL | 0 | -0.025 | -0.012 | 39.350 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | SER | 0 | 0.036 | 0.010 | 40.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | LEU | 0 | -0.030 | 0.005 | 38.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | SER | 0 | 0.044 | 0.001 | 42.412 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | SER | 0 | 0.013 | -0.024 | 44.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | GLU | -1 | -0.789 | -0.875 | 46.172 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLY | 0 | 0.067 | 0.038 | 43.252 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ARG | 1 | 0.876 | 0.937 | 41.153 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ARG | 1 | 0.800 | 0.877 | 41.677 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ASN | 0 | -0.052 | -0.023 | 41.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LEU | 0 | -0.007 | 0.015 | 35.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | TYR | 0 | -0.038 | -0.056 | 37.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | GLY | 0 | 0.065 | 0.044 | 39.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ASN | 0 | -0.024 | -0.001 | 36.464 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ARG | 1 | 0.809 | 0.866 | 33.056 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ALA | 0 | 0.070 | 0.059 | 35.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | LYS | 1 | 0.963 | 0.993 | 38.299 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ARG | 1 | 0.835 | 0.899 | 32.248 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLU | -1 | -0.895 | -0.950 | 32.883 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | GLU | -1 | -0.931 | -0.958 | 34.740 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | TRP | 0 | -0.088 | -0.048 | 30.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | LEU | 0 | 0.015 | 0.001 | 28.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | VAL | 0 | 0.067 | 0.037 | 32.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ARG | 1 | 0.948 | 0.980 | 35.147 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | ALA | 0 | -0.038 | -0.021 | 31.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | MET | 0 | 0.029 | 0.007 | 29.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | HIS | 0 | -0.061 | -0.031 | 32.569 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ALA | 0 | -0.049 | -0.017 | 35.472 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | CYS | 0 | -0.102 | -0.050 | 30.779 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LEU | 0 | 0.004 | 0.018 | 27.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ASP | -1 | -0.794 | -0.882 | 31.516 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | GLU | -1 | -0.849 | -0.922 | 31.755 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | SER | 0 | -0.090 | -0.062 | 29.860 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLU | -1 | -0.842 | -0.938 | 27.337 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ARG | 1 | 0.816 | 0.887 | 27.179 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | ALA | 0 | 0.010 | 0.015 | 28.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | LEU | 0 | -0.002 | 0.000 | 22.645 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | LEU | 0 | -0.011 | -0.007 | 23.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | ALA | 0 | -0.033 | -0.003 | 24.568 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | ALA | 0 | -0.027 | -0.015 | 23.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ALA | 0 | -0.008 | -0.016 | 19.826 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | GLY | 0 | 0.020 | 0.027 | 20.013 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | PRO | 0 | 0.016 | -0.002 | 21.445 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LEU | 0 | -0.032 | -0.020 | 16.752 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | LEU | 0 | -0.020 | -0.007 | 16.938 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | THR | 0 | -0.004 | 0.000 | 18.161 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | ARG | 1 | 0.976 | 0.990 | 16.039 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LEU | 0 | -0.008 | -0.006 | 11.825 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ALA | 0 | -0.065 | -0.040 | 15.244 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLN | 0 | -0.050 | -0.019 | 17.995 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | PHE | 0 | -0.056 | -0.013 | 10.030 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | GLU | -1 | -0.931 | -0.961 | 15.566 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | GLU | -1 | -1.005 | -0.995 | 9.582 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |