![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 16N3Z
Calculation Name: 2HXI-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2HXI
Chain ID: A
UniProt ID: O87854
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 197 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1925163.097586 |
---|---|
FMO2-HF: Nuclear repulsion | 1850715.637121 |
FMO2-HF: Total energy | -74447.460464 |
FMO2-MP2: Total energy | -74668.514859 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040490/ligand_interaction/ligand_F040490.png)
Ligand Interaction
![ligand interaction](./Kdata/F040490/ligand_interaction/ligand_interaction_F040490.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:6:ARG)
Summations of interaction energy for
fragment #1(A:6:ARG)
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. |
-22.006 | -21.194 | 2.043 | -0.19 | -2.664 | -0.023 |
Interaction energy analysis for fragmet #1(A:6:ARG)
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 | 8 | SER | 0 | 0.024 | 0.006 | 2.363 | -2.182 | -1.609 | 2.047 | -0.168 | -2.452 | -0.023 |
4 | A | 9 | THR | 0 | 0.020 | -0.040 | 4.639 | 1.477 | 1.468 | -0.001 | -0.008 | 0.018 | 0.000 |
5 | A | 10 | GLU | -1 | -0.927 | -0.951 | 7.573 | -19.134 | -19.134 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLN | 0 | 0.082 | 0.038 | 4.991 | -2.949 | -2.839 | -0.001 | -0.001 | -0.108 | 0.000 |
7 | A | 12 | ILE | 0 | -0.039 | -0.009 | 4.627 | 1.567 | 1.608 | -0.001 | -0.002 | -0.037 | 0.000 |
8 | A | 13 | LEU | 0 | -0.038 | -0.036 | 8.551 | 1.621 | 1.621 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ASP | -1 | -0.787 | -0.881 | 11.675 | -17.602 | -17.602 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | ALA | 0 | 0.031 | 0.018 | 10.924 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | ALA | 0 | -0.078 | -0.050 | 12.695 | 1.068 | 1.068 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ALA | 0 | -0.009 | -0.012 | 14.497 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | GLU | -1 | -0.913 | -0.953 | 15.564 | -16.580 | -16.580 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | LEU | 0 | -0.089 | -0.048 | 15.764 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | LEU | 0 | -0.093 | -0.047 | 18.499 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | LEU | 0 | -0.023 | -0.009 | 20.394 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | ALA | 0 | 0.035 | 0.011 | 22.579 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | GLY | 0 | -0.037 | 0.020 | 25.597 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | ASP | -1 | -0.925 | -1.013 | 25.632 | -11.023 | -11.023 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | ALA | 0 | -0.032 | 0.012 | 23.452 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | GLU | -1 | -0.884 | -0.926 | 22.728 | -11.508 | -11.508 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | THR | 0 | -0.021 | -0.011 | 23.476 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | PHE | 0 | 0.037 | 0.014 | 14.864 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | SER | 0 | -0.031 | -0.031 | 18.524 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | VAL | 0 | 0.063 | 0.027 | 13.108 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | ARG | 1 | 0.903 | 0.950 | 14.020 | 13.928 | 13.928 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | LYS | 1 | 0.947 | 1.001 | 15.243 | 11.963 | 11.963 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | LEU | 0 | 0.051 | 0.031 | 11.290 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | ALA | 0 | -0.052 | -0.037 | 10.506 | -1.218 | -1.218 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | ALA | 0 | -0.001 | 0.001 | 11.175 | -1.317 | -1.317 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | SER | 0 | 0.002 | 0.012 | 13.545 | -0.878 | -0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | LEU | 0 | 0.004 | 0.010 | 7.569 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | GLY | 0 | 0.007 | 0.024 | 8.588 | -3.348 | -3.348 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | THR | 0 | -0.022 | -0.008 | 6.832 | -1.747 | -1.747 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ASP | -1 | -0.815 | -0.910 | 9.054 | -19.882 | -19.882 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | SER | 0 | 0.028 | -0.014 | 9.996 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | SER | 0 | -0.025 | -0.019 | 11.717 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | SER | 0 | -0.055 | -0.042 | 6.939 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | LEU | 0 | 0.008 | 0.013 | 6.814 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | TYR | 0 | 0.004 | -0.018 | 8.636 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | ARG | 1 | 0.956 | 0.983 | 9.475 | 21.638 | 21.638 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | HIS | 0 | -0.005 | 0.044 | 3.951 | 1.920 | 2.017 | -0.001 | -0.011 | -0.085 | 0.000 |
43 | A | 48 | PHE | 0 | 0.035 | 0.010 | 7.800 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | ARG | 1 | 0.954 | 0.997 | 10.963 | 16.281 | 16.281 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | ASN | 0 | 0.008 | -0.011 | 13.474 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | LYS | 1 | 0.991 | 0.995 | 14.865 | 12.639 | 12.639 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | THR | 0 | -0.018 | -0.010 | 16.130 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | GLU | -1 | -0.818 | -0.904 | 15.394 | -13.103 | -13.103 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | LEU | 0 | -0.028 | 0.007 | 11.220 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | LEU | 0 | -0.040 | -0.035 | 14.120 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | ARG | 1 | 0.842 | 0.907 | 17.425 | 12.253 | 12.253 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | ALA | 0 | 0.029 | 0.025 | 14.381 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | VAL | 0 | -0.005 | -0.010 | 14.591 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | ALA | 0 | 0.016 | 0.004 | 16.835 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | ASP | -1 | -0.787 | -0.864 | 18.648 | -12.062 | -12.062 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ARG | 1 | 0.874 | 0.928 | 14.515 | 16.376 | 16.376 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ILE | 0 | 0.006 | 0.019 | 19.451 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | LEU | 0 | 0.014 | 0.004 | 22.671 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | LEU | 0 | -0.050 | -0.034 | 19.678 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | SER | 0 | 0.009 | -0.001 | 22.963 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ALA | 0 | -0.017 | 0.006 | 24.500 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | MET | 0 | -0.066 | -0.029 | 26.875 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | ASP | -1 | -0.896 | -0.924 | 25.401 | -10.746 | -10.746 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | GLY | 0 | 0.008 | 0.007 | 27.622 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | TYR | 0 | -0.118 | -0.086 | 30.749 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | ARG | 1 | 0.930 | 0.953 | 32.855 | 8.327 | 8.327 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | PRO | 0 | -0.016 | 0.009 | 36.070 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | GLU | -1 | -0.959 | -0.976 | 38.585 | -6.898 | -6.898 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | GLY | 0 | 0.000 | 0.001 | 42.055 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | ASP | -1 | -0.818 | -0.918 | 44.318 | -6.459 | -6.459 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | TRP | 0 | 0.053 | 0.009 | 42.669 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | LYS | 1 | 0.869 | 0.940 | 42.042 | 5.990 | 5.990 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLN | 0 | 0.036 | 0.028 | 42.380 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | ARG | 1 | 0.860 | 0.930 | 38.108 | 7.255 | 7.255 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | LEU | 0 | -0.027 | -0.011 | 37.779 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | THR | 0 | 0.000 | -0.014 | 37.742 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ALA | 0 | 0.007 | 0.010 | 37.336 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | VAL | 0 | -0.001 | 0.002 | 32.353 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ALA | 0 | -0.026 | -0.011 | 33.308 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | LEU | 0 | 0.024 | 0.007 | 34.299 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | ARG | 1 | 0.869 | 0.923 | 30.689 | 8.890 | 8.890 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | LEU | 0 | -0.038 | -0.024 | 28.468 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ARG | 1 | 0.809 | 0.862 | 29.977 | 7.651 | 7.651 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | GLU | -1 | -0.940 | -0.965 | 30.734 | -8.896 | -8.896 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | SER | 0 | -0.008 | -0.007 | 26.343 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | PHE | 0 | -0.069 | -0.040 | 24.361 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | GLY | 0 | 0.030 | 0.040 | 27.800 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | GLN | 0 | -0.014 | -0.012 | 27.038 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | GLN | 0 | 0.020 | 0.001 | 23.156 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | PRO | 0 | 0.100 | 0.053 | 25.871 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | GLN | 0 | -0.077 | -0.041 | 21.471 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | LEU | 0 | 0.000 | -0.017 | 19.329 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | ALA | 0 | 0.065 | 0.044 | 23.386 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | ALA | 0 | 0.040 | 0.034 | 26.805 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | VAL | 0 | -0.092 | -0.054 | 20.988 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | TRP | 0 | 0.012 | 0.014 | 24.439 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | GLY | 0 | 0.062 | 0.024 | 25.420 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | ARG | 1 | 0.880 | 0.959 | 26.743 | 9.878 | 9.878 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | HIS | 0 | -0.046 | -0.036 | 23.594 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | GLY | 0 | 0.048 | 0.036 | 24.949 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | SER | 0 | -0.019 | -0.045 | 21.395 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | GLY | 0 | -0.034 | -0.014 | 20.329 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | GLY | 0 | -0.004 | 0.013 | 19.687 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | THR | 0 | 0.000 | -0.022 | 20.123 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | GLY | 0 | 0.061 | 0.032 | 21.563 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | SER | 0 | -0.016 | -0.037 | 23.247 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | ARG | 1 | 0.897 | 0.954 | 21.422 | 12.268 | 12.268 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | LEU | 0 | 0.028 | 0.020 | 24.937 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | MET | 0 | 0.000 | 0.020 | 27.720 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | MET | 0 | -0.031 | -0.037 | 28.646 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLU | -1 | -0.879 | -0.929 | 30.426 | -8.320 | -8.320 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | GLU | -1 | -0.724 | -0.830 | 32.224 | -7.620 | -7.620 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | VAL | 0 | -0.026 | -0.020 | 33.607 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | LEU | 0 | 0.000 | -0.002 | 33.333 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | GLN | 0 | -0.041 | -0.026 | 36.177 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | ALA | 0 | -0.037 | -0.004 | 38.176 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | LEU | 0 | 0.005 | -0.016 | 38.180 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | ARG | 1 | 0.902 | 0.965 | 39.391 | 7.357 | 7.357 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | ALA | 0 | -0.063 | -0.031 | 42.398 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | SER | 0 | -0.049 | -0.035 | 44.227 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | GLY | 0 | 0.032 | 0.024 | 46.189 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | LEU | 0 | -0.063 | -0.024 | 44.652 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | PRO | 0 | 0.025 | 0.022 | 46.174 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | ASP | -1 | -0.848 | -0.950 | 42.886 | -7.020 | -7.020 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | ASP | -1 | -0.944 | -0.976 | 42.685 | -6.413 | -6.413 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | GLU | -1 | -0.833 | -0.922 | 43.344 | -6.265 | -6.265 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | ILE | 0 | -0.016 | 0.012 | 38.941 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | PRO | 0 | 0.018 | 0.005 | 37.244 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | ALA | 0 | -0.009 | -0.010 | 37.697 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | ARG | 1 | 0.863 | 0.934 | 39.888 | 6.284 | 6.284 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | TYR | 0 | 0.059 | 0.027 | 30.737 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | HIS | 0 | 0.007 | 0.017 | 34.413 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | ARG | 1 | 0.890 | 0.920 | 36.288 | 6.968 | 6.968 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | LEU | 0 | 0.008 | 0.031 | 37.292 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | VAL | 0 | 0.048 | 0.010 | 31.366 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ILE | 0 | -0.010 | 0.011 | 33.844 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | LEU | 0 | -0.006 | 0.016 | 35.335 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | ILE | 0 | 0.034 | 0.004 | 33.193 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | SER | 0 | -0.001 | -0.013 | 30.767 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | SER | 0 | -0.055 | -0.037 | 32.545 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | LEU | 0 | -0.023 | -0.005 | 34.849 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ILE | 0 | 0.010 | 0.007 | 30.442 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | THR | 0 | -0.064 | -0.041 | 30.631 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ALA | 0 | -0.064 | -0.039 | 31.954 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | GLU | -1 | -0.859 | -0.862 | 34.770 | -7.696 | -7.696 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | GLY | 0 | 0.037 | 0.027 | 31.421 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | GLY | 0 | -0.040 | -0.026 | 31.008 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 168 | PHE | 0 | 0.015 | -0.008 | 47.289 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 169 | ARG | 1 | 0.942 | 0.972 | 47.071 | 6.246 | 6.246 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 170 | VAL | 0 | 0.013 | 0.005 | 50.949 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 171 | ALA | 0 | -0.018 | -0.002 | 49.561 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 172 | VAL | 0 | 0.006 | 0.008 | 50.589 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 173 | LEU | 0 | -0.016 | -0.009 | 53.674 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 174 | GLY | 0 | 0.016 | 0.008 | 56.270 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 175 | ALA | 0 | -0.013 | -0.029 | 58.139 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 176 | ASP | -1 | -0.836 | -0.923 | 60.508 | -4.576 | -4.576 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 177 | PRO | 0 | -0.010 | -0.005 | 63.751 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 178 | GLU | -1 | -0.890 | -0.938 | 65.812 | -4.315 | -4.315 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 179 | ARG | 1 | 0.899 | 0.965 | 59.822 | 4.908 | 4.908 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 180 | PHE | 0 | -0.078 | -0.056 | 59.362 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 181 | PRO | 0 | 0.073 | 0.055 | 62.378 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 182 | ALA | 0 | 0.016 | 0.000 | 61.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 183 | LEU | 0 | 0.016 | -0.003 | 55.896 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 184 | SER | 0 | -0.052 | -0.034 | 59.587 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 185 | HIS | 0 | -0.021 | 0.008 | 62.098 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 186 | PHE | 0 | 0.050 | 0.024 | 57.777 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 187 | ALA | 0 | -0.005 | 0.009 | 56.917 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 188 | ARG | 1 | 0.867 | 0.930 | 54.983 | 5.213 | 5.213 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 189 | GLU | -1 | -0.911 | -0.967 | 56.027 | -5.163 | -5.163 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 190 | ILE | 0 | -0.017 | 0.014 | 51.465 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 191 | ARG | 1 | 0.983 | 0.986 | 47.212 | 6.043 | 6.043 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 192 | PRO | 0 | -0.028 | -0.025 | 45.774 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 193 | LEU | 0 | 0.057 | 0.021 | 42.196 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 194 | GLY | 0 | 0.002 | 0.001 | 41.385 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 195 | ALA | 0 | -0.088 | -0.047 | 41.482 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 196 | ASP | -1 | -0.900 | -0.960 | 43.787 | -6.398 | -6.398 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 197 | ARG | 1 | 0.946 | 0.985 | 38.230 | 7.338 | 7.338 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 198 | GLY | 0 | 0.030 | 0.015 | 39.567 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 199 | ALA | 0 | 0.076 | 0.052 | 40.471 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 200 | ALA | 0 | 0.045 | 0.018 | 42.737 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 201 | PHE | 0 | -0.067 | -0.036 | 35.791 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 202 | GLU | -1 | -0.924 | -0.974 | 40.735 | -6.941 | -6.941 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 203 | GLU | -1 | -0.930 | -0.957 | 42.653 | -6.139 | -6.139 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 204 | ILE | 0 | -0.037 | -0.019 | 42.572 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 205 | LEU | 0 | -0.005 | -0.004 | 39.060 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 206 | ALA | 0 | 0.010 | -0.001 | 42.447 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 207 | ALA | 0 | 0.006 | 0.015 | 45.637 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 208 | HIS | 0 | -0.014 | -0.015 | 41.960 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 209 | LEU | 0 | -0.022 | -0.026 | 41.481 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 210 | ALA | 0 | 0.016 | 0.014 | 45.391 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 211 | HIS | 0 | -0.014 | -0.015 | 45.759 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 212 | LEU | 0 | -0.056 | -0.022 | 42.536 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 213 | GLU | -1 | -0.872 | -0.957 | 47.249 | -5.840 | -5.840 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 214 | ALA | 0 | -0.047 | -0.010 | 49.774 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 215 | ALA | 0 | -0.072 | -0.035 | 49.250 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 216 | ALA | 0 | -0.010 | 0.007 | 49.022 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 217 | PRO | 0 | -0.044 | -0.010 | 50.450 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |