![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 8N96Y
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 | 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 | 197 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1930678.658852 |
---|---|
FMO2-HF: Nuclear repulsion | 1856229.589458 |
FMO2-HF: Total energy | -74449.069393 |
FMO2-MP2: Total energy | -74669.769626 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040488/ligand_interaction/ligand_F040488.png)
Ligand Interaction
![ligand interaction](./Kdata/F040488/ligand_interaction/ligand_interaction_F040488.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. |
-19.135 | -24.465 | 10.855 | -1.309 | -4.216 | -0.04 |
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 | 0.011 | 0.010 | 1.906 | -2.215 | -8.033 | 10.842 | -1.209 | -3.815 | -0.040 |
4 | A | 9 | THR | 0 | 0.032 | -0.021 | 4.165 | 0.708 | 0.740 | 0.000 | -0.022 | -0.011 | 0.000 |
5 | A | 10 | GLU | -1 | -0.944 | -0.962 | 6.821 | -20.257 | -20.257 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLN | 0 | 0.083 | 0.036 | 4.571 | -3.058 | -2.910 | -0.001 | -0.006 | -0.140 | 0.000 |
7 | A | 12 | ILE | 0 | -0.035 | -0.006 | 4.634 | 1.282 | 1.320 | -0.001 | -0.003 | -0.034 | 0.000 |
8 | A | 13 | LEU | 0 | -0.021 | -0.023 | 8.392 | 1.596 | 1.596 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ASP | -1 | -0.792 | -0.866 | 11.238 | -16.966 | -16.966 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | ALA | 0 | 0.051 | 0.028 | 10.951 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | ALA | 0 | -0.078 | -0.053 | 12.537 | 1.010 | 1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ALA | 0 | -0.003 | 0.000 | 14.419 | 0.934 | 0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | GLU | -1 | -0.923 | -0.965 | 14.487 | -17.180 | -17.180 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | LEU | 0 | -0.078 | -0.040 | 15.381 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | LEU | 0 | -0.076 | -0.038 | 18.242 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | LEU | 0 | -0.016 | -0.006 | 20.240 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | ALA | 0 | -0.002 | 0.000 | 22.622 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | GLY | 0 | -0.021 | 0.015 | 26.000 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | ASP | -1 | -0.923 | -0.978 | 25.692 | -11.162 | -11.162 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | ALA | 0 | -0.005 | -0.002 | 23.362 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | GLU | -1 | -0.777 | -0.870 | 23.688 | -11.666 | -11.666 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | THR | 0 | -0.038 | -0.001 | 23.406 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | PHE | 0 | 0.041 | 0.015 | 14.841 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | SER | 0 | -0.011 | -0.021 | 18.667 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | VAL | 0 | 0.032 | 0.018 | 12.991 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | ARG | 1 | 0.918 | 0.947 | 14.111 | 14.674 | 14.674 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | LYS | 1 | 0.808 | 0.902 | 15.848 | 12.009 | 12.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | LEU | 0 | 0.042 | 0.029 | 11.232 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | ALA | 0 | -0.035 | -0.030 | 10.855 | -1.297 | -1.297 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | ALA | 0 | 0.012 | 0.006 | 11.710 | -1.542 | -1.542 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | SER | 0 | 0.015 | 0.010 | 13.377 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | LEU | 0 | -0.030 | 0.002 | 7.769 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | GLY | 0 | 0.004 | 0.020 | 8.259 | -3.623 | -3.623 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | THR | 0 | -0.025 | -0.019 | 7.510 | -1.293 | -1.293 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ASP | -1 | -0.722 | -0.835 | 9.704 | -18.483 | -18.483 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | SER | 0 | 0.025 | 0.002 | 10.610 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | SER | 0 | -0.073 | -0.064 | 12.395 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | SER | 0 | -0.034 | -0.035 | 7.348 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | LEU | 0 | 0.018 | 0.026 | 7.170 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | TYR | 0 | -0.018 | -0.031 | 9.192 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | ARG | 1 | 0.902 | 0.945 | 9.668 | 22.371 | 22.371 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | HIS | 0 | -0.002 | 0.032 | 3.079 | 2.620 | 2.890 | 0.015 | -0.069 | -0.216 | 0.000 |
43 | A | 48 | PHE | 0 | 0.057 | 0.033 | 7.855 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | ARG | 1 | 0.826 | 0.893 | 11.024 | 16.494 | 16.494 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | ASN | 0 | 0.005 | -0.003 | 13.401 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | LYS | 1 | 0.999 | 0.998 | 14.617 | 12.755 | 12.755 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | THR | 0 | 0.003 | 0.006 | 16.185 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | GLU | -1 | -0.787 | -0.866 | 15.198 | -13.382 | -13.382 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | LEU | 0 | -0.011 | 0.009 | 10.947 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | LEU | 0 | -0.016 | -0.015 | 14.024 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | ARG | 1 | 0.828 | 0.908 | 17.382 | 12.208 | 12.208 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | ALA | 0 | 0.031 | 0.016 | 14.056 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | VAL | 0 | 0.000 | -0.010 | 14.207 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | ALA | 0 | 0.029 | 0.011 | 16.468 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | ASP | -1 | -0.797 | -0.859 | 18.050 | -12.006 | -12.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ARG | 1 | 0.823 | 0.893 | 13.880 | 16.530 | 16.530 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ILE | 0 | 0.029 | 0.030 | 18.945 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | LEU | 0 | -0.011 | -0.005 | 22.327 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | LEU | 0 | -0.028 | -0.024 | 19.404 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | SER | 0 | -0.005 | -0.001 | 22.628 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ALA | 0 | -0.012 | 0.010 | 24.219 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | MET | 0 | -0.058 | -0.020 | 26.238 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | ASP | -1 | -0.852 | -0.915 | 24.983 | -10.672 | -10.672 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | GLY | 0 | -0.009 | -0.006 | 26.978 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | TYR | 0 | -0.097 | -0.066 | 29.961 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | ARG | 1 | 0.920 | 0.947 | 32.144 | 8.297 | 8.297 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | PRO | 0 | -0.030 | 0.009 | 35.364 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | GLU | -1 | -0.964 | -0.984 | 37.825 | -6.890 | -6.890 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | GLY | 0 | 0.023 | 0.006 | 41.293 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | ASP | -1 | -0.809 | -0.899 | 43.973 | -6.457 | -6.457 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | TRP | 0 | 0.016 | -0.001 | 42.031 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | LYS | 1 | 0.828 | 0.883 | 41.363 | 5.985 | 5.985 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLN | 0 | 0.030 | 0.027 | 41.792 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | ARG | 1 | 0.828 | 0.895 | 37.049 | 7.289 | 7.289 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | LEU | 0 | -0.007 | -0.002 | 37.019 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | THR | 0 | -0.003 | -0.018 | 37.104 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ALA | 0 | 0.020 | 0.015 | 36.847 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | VAL | 0 | -0.007 | -0.007 | 31.682 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ALA | 0 | -0.019 | -0.007 | 32.682 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | LEU | 0 | 0.014 | 0.004 | 33.831 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | ARG | 1 | 0.830 | 0.903 | 29.650 | 8.992 | 8.992 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | LEU | 0 | -0.032 | -0.011 | 27.903 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ARG | 1 | 0.795 | 0.867 | 29.449 | 7.824 | 7.824 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | GLU | -1 | -0.904 | -0.952 | 31.077 | -8.720 | -8.720 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | SER | 0 | -0.030 | -0.030 | 26.042 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | PHE | 0 | -0.029 | -0.028 | 23.837 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | GLY | 0 | 0.004 | 0.027 | 27.516 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | GLN | 0 | 0.005 | 0.001 | 26.873 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | GLN | 0 | 0.013 | 0.000 | 23.150 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | PRO | 0 | 0.074 | 0.038 | 25.542 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | GLN | 0 | -0.055 | -0.030 | 21.525 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | LEU | 0 | 0.008 | -0.003 | 19.177 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | ALA | 0 | 0.050 | 0.043 | 23.184 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | ALA | 0 | 0.033 | 0.015 | 26.673 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | VAL | 0 | -0.100 | -0.052 | 20.752 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | TRP | 0 | 0.035 | 0.013 | 24.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | GLY | 0 | 0.067 | 0.026 | 25.271 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | ARG | 1 | 0.869 | 0.951 | 26.695 | 9.928 | 9.928 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | HIS | 0 | -0.039 | -0.025 | 23.563 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | GLY | 0 | 0.053 | 0.048 | 24.668 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | SER | 0 | -0.014 | -0.041 | 20.634 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | GLY | 0 | -0.012 | 0.000 | 19.738 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | GLY | 0 | -0.003 | 0.004 | 18.918 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | THR | 0 | 0.022 | -0.013 | 19.503 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | GLY | 0 | 0.052 | 0.030 | 21.015 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | SER | 0 | -0.014 | -0.044 | 22.616 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | ARG | 1 | 0.869 | 0.931 | 19.697 | 12.348 | 12.348 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | LEU | 0 | 0.016 | 0.015 | 24.427 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | MET | 0 | 0.000 | 0.018 | 27.113 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | MET | 0 | -0.036 | -0.036 | 27.806 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLU | -1 | -0.843 | -0.904 | 29.860 | -8.148 | -8.148 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | GLU | -1 | -0.711 | -0.801 | 31.614 | -7.624 | -7.624 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | VAL | 0 | -0.007 | -0.009 | 33.074 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | LEU | 0 | -0.003 | -0.005 | 32.828 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | GLN | 0 | -0.043 | -0.036 | 35.582 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | ALA | 0 | -0.068 | -0.021 | 37.468 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | LEU | 0 | 0.006 | -0.007 | 37.455 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | ARG | 1 | 0.836 | 0.896 | 38.779 | 7.373 | 7.373 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | ALA | 0 | -0.050 | -0.019 | 41.732 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | SER | 0 | -0.046 | -0.040 | 43.505 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | GLY | 0 | 0.000 | 0.002 | 45.437 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | LEU | 0 | -0.046 | -0.020 | 44.463 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | PRO | 0 | 0.012 | 0.015 | 45.489 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | ASP | -1 | -0.792 | -0.875 | 41.643 | -7.105 | -7.105 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | ASP | -1 | -0.931 | -0.969 | 41.597 | -6.450 | -6.450 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | GLU | -1 | -0.785 | -0.878 | 42.515 | -6.264 | -6.264 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | ILE | 0 | -0.021 | 0.012 | 38.542 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | PRO | 0 | 0.021 | 0.003 | 36.812 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | ALA | 0 | -0.019 | -0.010 | 37.298 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | ARG | 1 | 0.812 | 0.878 | 39.677 | 6.224 | 6.224 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | TYR | 0 | 0.041 | 0.014 | 30.250 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | HIS | 0 | -0.010 | 0.009 | 34.145 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | ARG | 1 | 0.904 | 0.934 | 35.808 | 6.937 | 6.937 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | LEU | 0 | 0.027 | 0.033 | 36.638 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | VAL | 0 | 0.046 | 0.015 | 30.743 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ILE | 0 | 0.000 | 0.024 | 33.326 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | LEU | 0 | -0.002 | 0.021 | 34.779 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | ILE | 0 | 0.028 | 0.012 | 33.022 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | SER | 0 | 0.000 | -0.025 | 30.350 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | SER | 0 | -0.051 | -0.029 | 32.130 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | LEU | 0 | -0.024 | -0.009 | 34.485 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ILE | 0 | 0.031 | 0.023 | 30.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | THR | 0 | -0.071 | -0.051 | 29.961 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ALA | 0 | -0.023 | -0.002 | 31.714 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | GLU | -1 | -0.882 | -0.906 | 34.281 | -7.619 | -7.619 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | GLY | 0 | 0.054 | 0.036 | 31.202 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | GLY | 0 | -0.081 | -0.052 | 31.591 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 168 | PHE | 0 | 0.059 | 0.016 | 46.847 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 169 | ARG | 1 | 0.942 | 0.983 | 47.250 | 6.353 | 6.353 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 170 | VAL | 0 | 0.027 | 0.016 | 51.136 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 171 | ALA | 0 | -0.010 | 0.002 | 49.691 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 172 | VAL | 0 | 0.015 | 0.004 | 50.694 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 173 | LEU | 0 | -0.024 | -0.005 | 53.829 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 174 | GLY | 0 | 0.021 | 0.010 | 56.479 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 175 | ALA | 0 | -0.009 | -0.023 | 58.102 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 176 | ASP | -1 | -0.827 | -0.907 | 60.469 | -4.604 | -4.604 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 177 | PRO | 0 | 0.002 | 0.002 | 63.827 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 178 | GLU | -1 | -0.881 | -0.943 | 66.098 | -4.342 | -4.342 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 179 | ARG | 1 | 0.871 | 0.945 | 60.275 | 4.939 | 4.939 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 180 | PHE | 0 | -0.058 | -0.039 | 59.053 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 181 | PRO | 0 | 0.065 | 0.045 | 62.265 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 182 | ALA | 0 | -0.001 | -0.007 | 61.355 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 183 | LEU | 0 | -0.002 | -0.006 | 55.766 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 184 | SER | 0 | -0.057 | -0.047 | 59.512 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 185 | HIS | 0 | -0.008 | 0.013 | 61.884 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 186 | PHE | 0 | 0.001 | 0.004 | 57.658 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 187 | ALA | 0 | -0.008 | 0.007 | 56.630 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 188 | ARG | 1 | 0.776 | 0.873 | 54.596 | 5.335 | 5.335 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 189 | GLU | -1 | -0.857 | -0.937 | 55.981 | -5.165 | -5.165 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 190 | ILE | 0 | -0.023 | -0.003 | 51.523 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 191 | ARG | 1 | 0.864 | 0.888 | 47.832 | 6.085 | 6.085 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 192 | PRO | 0 | -0.029 | -0.023 | 45.861 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 193 | LEU | 0 | 0.038 | 0.019 | 41.949 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 194 | GLY | 0 | 0.011 | 0.004 | 41.253 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 195 | ALA | 0 | -0.047 | -0.019 | 41.550 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 196 | ASP | -1 | -0.778 | -0.872 | 43.640 | -6.376 | -6.376 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 197 | ARG | 1 | 0.858 | 0.936 | 37.515 | 7.469 | 7.469 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 198 | GLY | 0 | 0.060 | 0.038 | 39.380 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 199 | ALA | 0 | 0.039 | 0.026 | 40.319 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 200 | ALA | 0 | 0.053 | 0.025 | 42.764 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 201 | PHE | 0 | -0.056 | -0.026 | 35.483 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 202 | GLU | -1 | -0.892 | -0.953 | 40.490 | -7.006 | -7.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 203 | GLU | -1 | -0.940 | -0.968 | 42.235 | -6.135 | -6.135 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 204 | ILE | 0 | -0.038 | -0.024 | 42.351 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 205 | LEU | 0 | -0.008 | 0.003 | 38.526 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 206 | ALA | 0 | 0.030 | 0.011 | 42.136 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 207 | ALA | 0 | 0.007 | 0.006 | 45.272 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 208 | HIS | 0 | -0.012 | -0.008 | 40.754 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 209 | LEU | 0 | -0.017 | -0.021 | 40.851 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 210 | ALA | 0 | 0.022 | 0.015 | 44.777 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 211 | HIS | 0 | -0.041 | -0.028 | 44.213 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 212 | LEU | 0 | -0.065 | -0.025 | 41.870 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 213 | GLU | -1 | -0.793 | -0.893 | 46.584 | -5.952 | -5.952 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 214 | ALA | 0 | -0.054 | -0.022 | 49.133 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 215 | ALA | 0 | -0.053 | -0.026 | 49.020 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 216 | ALA | 0 | 0.019 | 0.023 | 48.762 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 217 | PRO | 0 | -0.061 | -0.020 | 49.749 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |