![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QY23Y
Calculation Name: 3QKA-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3QKA
Chain ID: A
UniProt ID: B2HSK3
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 233 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2607641.878144 |
---|---|
FMO2-HF: Nuclear repulsion | 2521191.222268 |
FMO2-HF: Total energy | -86450.655876 |
FMO2-MP2: Total energy | -86699.793572 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030149/ligand_interaction/ligand_F030149.png)
Ligand Interaction
![ligand interaction](./Kdata/F030149/ligand_interaction/ligand_interaction_F030149.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:3:ASP)
Summations of interaction energy for
fragment #1(A:3:ASP)
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. |
-10.694 | -3.421 | 0.207 | -3.45 | -4.03 | 0.022 |
Interaction energy analysis for fragmet #1(A:3:ASP)
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 | 5 | VAL | 0 | -0.016 | -0.013 | 2.948 | -21.132 | -16.112 | 0.072 | -2.640 | -2.452 | 0.023 |
4 | A | 6 | GLN | 0 | 0.021 | 0.031 | 3.300 | 7.351 | 8.616 | 0.116 | -0.534 | -0.847 | -0.001 |
5 | A | 7 | VAL | 0 | 0.025 | 0.003 | 4.795 | -5.065 | -4.958 | -0.001 | -0.005 | -0.101 | 0.000 |
6 | A | 8 | GLU | -1 | -0.886 | -0.927 | 7.953 | 25.189 | 25.189 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ARG | 1 | 0.894 | 0.949 | 10.683 | -21.331 | -21.331 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ASN | 0 | 0.013 | 0.012 | 14.130 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | GLY | 0 | 0.024 | 0.008 | 17.449 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | PRO | 0 | 0.011 | 0.015 | 18.976 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | VAL | 0 | 0.029 | 0.022 | 17.149 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | THR | 0 | -0.015 | -0.010 | 12.595 | 0.975 | 0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | THR | 0 | -0.047 | -0.064 | 11.714 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | VAL | 0 | -0.029 | -0.012 | 9.052 | 2.447 | 2.447 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | ILE | 0 | 0.030 | -0.001 | 7.546 | -2.407 | -2.407 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | ILE | 0 | -0.026 | -0.016 | 7.052 | 4.925 | 4.925 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ASN | 0 | -0.030 | -0.024 | 2.917 | -8.344 | -7.627 | 0.021 | -0.262 | -0.476 | 0.000 |
18 | A | 20 | ARG | 1 | 0.811 | 0.880 | 5.568 | -24.415 | -24.415 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | PRO | 0 | 0.077 | 0.052 | 7.564 | -2.645 | -2.645 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLN | 0 | 0.026 | 0.004 | 7.201 | -2.281 | -2.281 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ALA | 0 | -0.039 | -0.020 | 11.398 | -1.380 | -1.380 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ARG | 1 | 0.919 | 0.955 | 13.175 | -16.008 | -16.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ASN | 0 | -0.005 | -0.015 | 10.334 | 1.073 | 1.073 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ALA | 0 | 0.015 | 0.010 | 12.263 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | VAL | 0 | -0.011 | -0.007 | 11.225 | 2.193 | 2.193 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ASN | 0 | 0.040 | 0.020 | 9.589 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | GLY | 0 | 0.036 | 0.010 | 11.737 | 1.007 | 1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | PRO | 0 | 0.010 | 0.003 | 7.850 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | THR | 0 | -0.001 | -0.007 | 7.033 | 4.797 | 4.797 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ALA | 0 | 0.016 | 0.010 | 8.113 | 1.062 | 1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ALA | 0 | -0.022 | -0.011 | 9.010 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | ALA | 0 | 0.045 | 0.021 | 4.600 | -1.361 | -1.197 | -0.001 | -0.009 | -0.154 | 0.000 |
33 | A | 35 | LEU | 0 | 0.010 | 0.001 | 6.639 | -0.937 | -0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | TYR | 0 | -0.028 | -0.013 | 9.258 | -2.119 | -2.119 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | SER | 0 | -0.024 | -0.017 | 8.069 | -2.270 | -2.270 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ALA | 0 | 0.027 | 0.030 | 7.795 | -1.436 | -1.436 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | PHE | 0 | 0.032 | -0.010 | 9.581 | -2.147 | -2.147 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ALA | 0 | -0.019 | -0.006 | 12.899 | -1.727 | -1.727 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | GLU | -1 | -0.986 | -0.999 | 9.784 | 30.179 | 30.179 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | PHE | 0 | -0.004 | 0.000 | 13.359 | -1.174 | -1.174 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ASP | -1 | -0.827 | -0.923 | 15.018 | 14.449 | 14.449 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ARG | 1 | 0.932 | 0.967 | 14.167 | -21.147 | -21.147 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ASP | -1 | -0.835 | -0.908 | 16.353 | 17.790 | 17.790 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | GLU | -1 | -0.916 | -0.953 | 18.451 | 13.022 | 13.022 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | SER | 0 | -0.111 | -0.050 | 19.371 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ALA | 0 | -0.070 | -0.036 | 17.314 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | SER | 0 | -0.047 | -0.041 | 19.386 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | VAL | 0 | -0.009 | -0.009 | 20.415 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ALA | 0 | -0.004 | 0.013 | 15.366 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | VAL | 0 | 0.025 | 0.010 | 15.432 | -1.162 | -1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LEU | 0 | -0.007 | 0.013 | 12.411 | 1.618 | 1.618 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | CYS | 0 | -0.032 | -0.005 | 12.499 | -1.420 | -1.420 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | GLY | 0 | 0.043 | 0.031 | 11.404 | 2.054 | 2.054 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASN | 0 | 0.000 | -0.020 | 7.192 | -3.315 | -3.315 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | GLY | 0 | -0.038 | -0.021 | 11.044 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLY | 0 | 0.003 | 0.009 | 13.252 | -0.849 | -0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | THR | 0 | -0.011 | -0.016 | 14.661 | -1.362 | -1.362 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | PHE | 0 | -0.030 | 0.012 | 14.657 | 1.365 | 1.365 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | CYS | 0 | -0.021 | 0.017 | 14.362 | 1.173 | 1.173 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ALA | 0 | 0.014 | 0.005 | 16.000 | -1.172 | -1.172 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLY | 0 | 0.007 | -0.013 | 16.991 | -0.975 | -0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ALA | 0 | 0.069 | 0.031 | 16.079 | 1.238 | 1.238 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ASP | -1 | -0.859 | -0.904 | 14.037 | 19.281 | 19.281 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | LEU | 0 | -0.001 | -0.013 | 16.162 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | LYS | 1 | 0.888 | 0.947 | 17.450 | -14.709 | -14.709 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ALA | 0 | 0.052 | 0.045 | 14.716 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | PHE | 0 | -0.005 | 0.001 | 16.791 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLY | 0 | -0.008 | -0.003 | 19.947 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | THR | 0 | -0.034 | -0.014 | 16.462 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ALA | 0 | 0.024 | 0.004 | 15.533 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | GLU | -1 | -0.915 | -0.962 | 11.359 | 22.984 | 22.984 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ALA | 0 | -0.021 | -0.002 | 13.714 | 0.824 | 0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ASN | 0 | -0.035 | -0.044 | 15.234 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ALA | 0 | 0.012 | 0.014 | 16.151 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | VAL | 0 | 0.010 | 0.001 | 18.046 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | HIS | 0 | 0.060 | 0.038 | 19.467 | -1.249 | -1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ARG | 1 | 0.968 | 0.980 | 23.068 | -10.752 | -10.752 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | THR | 0 | -0.025 | -0.012 | 23.936 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | GLY | 0 | 0.048 | 0.024 | 20.166 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | PRO | 0 | 0.034 | 0.010 | 15.571 | -0.753 | -0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLY | 0 | -0.012 | 0.011 | 17.750 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | PRO | 0 | 0.016 | 0.006 | 16.662 | 1.154 | 1.154 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | MET | 0 | -0.063 | -0.019 | 15.147 | 1.270 | 1.270 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | GLY | 0 | 0.039 | 0.015 | 12.935 | 1.650 | 1.650 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | PRO | 0 | 0.004 | -0.009 | 12.975 | -0.840 | -0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | SER | 0 | -0.051 | -0.051 | 15.474 | -0.958 | -0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ARG | 1 | 0.821 | 0.887 | 18.725 | -15.431 | -15.431 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | MET | 0 | -0.046 | 0.013 | 15.193 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | MET | 0 | -0.019 | 0.002 | 20.067 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | LEU | 0 | -0.006 | 0.006 | 17.049 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | SER | 0 | -0.003 | -0.008 | 21.131 | -0.861 | -0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LYS | 1 | 0.822 | 0.930 | 19.614 | -16.470 | -16.470 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | PRO | 0 | -0.011 | 0.001 | 21.215 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | VAL | 0 | 0.018 | -0.005 | 16.744 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ILE | 0 | -0.031 | -0.002 | 19.299 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ALA | 0 | 0.009 | -0.014 | 18.174 | 0.953 | 0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ALA | 0 | 0.002 | 0.008 | 16.876 | -0.942 | -0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | VAL | 0 | -0.042 | -0.041 | 17.488 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | SER | 0 | 0.075 | 0.045 | 16.829 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | GLY | 0 | 0.048 | 0.020 | 19.235 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | TYR | 0 | -0.002 | -0.002 | 19.611 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ALA | 0 | 0.027 | 0.025 | 19.152 | 1.011 | 1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | VAL | 0 | -0.012 | -0.007 | 20.516 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ALA | 0 | -0.054 | -0.029 | 20.847 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLY | 0 | 0.082 | 0.023 | 19.255 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | GLY | 0 | 0.038 | -0.006 | 17.752 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | LEU | 0 | -0.021 | -0.005 | 18.715 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | GLU | -1 | -0.803 | -0.924 | 20.781 | 13.492 | 13.492 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LEU | 0 | -0.001 | 0.001 | 14.371 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ALA | 0 | 0.031 | 0.018 | 18.547 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | LEU | 0 | -0.086 | -0.047 | 20.673 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | TRP | 0 | -0.065 | -0.040 | 16.000 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | CYS | 0 | -0.031 | 0.015 | 18.606 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ASP | -1 | -0.747 | -0.852 | 20.977 | 12.912 | 12.912 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | LEU | 0 | -0.053 | -0.022 | 23.219 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ARG | 1 | 0.824 | 0.914 | 22.657 | -11.711 | -11.711 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | VAL | 0 | 0.002 | 0.006 | 22.017 | -0.736 | -0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ALA | 0 | 0.003 | -0.009 | 22.218 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | GLU | -1 | -0.785 | -0.895 | 20.564 | 13.759 | 13.759 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | GLN | 0 | -0.022 | -0.010 | 24.552 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ASP | -1 | -0.841 | -0.907 | 25.667 | 10.397 | 10.397 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ALA | 0 | -0.078 | -0.024 | 23.218 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | VAL | 0 | -0.050 | -0.035 | 23.801 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PHE | 0 | 0.024 | 0.012 | 23.757 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | GLY | 0 | 0.069 | 0.018 | 25.269 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | VAL | 0 | 0.033 | 0.022 | 25.371 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | PHE | 0 | 0.034 | -0.001 | 24.443 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | CYS | 0 | -0.027 | 0.002 | 24.275 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ARG | 1 | 0.887 | 0.955 | 26.097 | -10.289 | -10.289 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ARG | 1 | 0.954 | 0.974 | 27.675 | -10.859 | -10.859 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | TRP | 0 | -0.053 | -0.039 | 21.778 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | GLY | 0 | 0.023 | 0.038 | 27.781 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | VAL | 0 | -0.021 | -0.004 | 23.294 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | PRO | 0 | -0.020 | -0.009 | 26.704 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | LEU | 0 | -0.005 | -0.012 | 25.106 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | ILE | 0 | -0.031 | -0.016 | 22.486 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ASP | -1 | -0.755 | -0.838 | 18.997 | 16.841 | 16.841 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLY | 0 | 0.046 | 0.011 | 21.959 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | GLY | 0 | 0.000 | 0.010 | 24.690 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | THR | 0 | -0.039 | -0.036 | 26.129 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | VAL | 0 | -0.012 | 0.005 | 27.822 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ARG | 1 | 0.895 | 0.939 | 22.238 | -13.908 | -13.908 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | LEU | 0 | 0.040 | 0.033 | 28.184 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | PRO | 0 | -0.014 | -0.029 | 29.702 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ARG | 1 | 0.903 | 0.971 | 30.671 | -10.255 | -10.255 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | LEU | 0 | -0.047 | -0.007 | 26.424 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ILE | 0 | 0.013 | 0.013 | 31.059 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | GLY | 0 | 0.033 | 0.029 | 33.745 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | HIS | 0 | 0.034 | -0.016 | 35.758 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | SER | 0 | -0.037 | -0.010 | 37.301 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ARG | 1 | 1.048 | 1.011 | 35.518 | -8.325 | -8.325 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ALA | 0 | 0.044 | 0.041 | 32.880 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | MET | 0 | -0.015 | -0.010 | 33.570 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ASP | -1 | -0.819 | -0.886 | 35.972 | 8.696 | 8.696 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | MET | 0 | 0.017 | 0.023 | 28.694 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ILE | 0 | -0.017 | -0.011 | 30.545 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | LEU | 0 | -0.025 | -0.019 | 32.319 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | THR | 0 | -0.013 | -0.010 | 34.758 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | GLY | 0 | -0.027 | -0.011 | 30.607 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ARG | 1 | 0.696 | 0.828 | 30.249 | -8.714 | -8.714 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ALA | 0 | -0.036 | -0.024 | 29.008 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | VAL | 0 | -0.016 | -0.010 | 29.093 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | GLN | 0 | 0.030 | 0.015 | 28.616 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ALA | 0 | 0.078 | 0.030 | 27.605 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | ASP | -1 | -0.872 | -0.927 | 29.217 | 9.150 | 9.150 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLU | -1 | -0.811 | -0.895 | 32.889 | 8.905 | 8.905 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | ALA | 0 | -0.007 | -0.014 | 28.838 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | LEU | 0 | -0.007 | 0.001 | 30.585 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ALA | 0 | -0.036 | -0.005 | 32.062 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ILE | 0 | -0.112 | -0.063 | 32.132 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLY | 0 | 0.018 | 0.017 | 32.585 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | LEU | 0 | -0.034 | -0.012 | 27.073 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ALA | 0 | -0.014 | -0.004 | 27.001 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ASN | 0 | 0.033 | 0.010 | 27.211 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ARG | 1 | 0.932 | 0.955 | 26.644 | -10.832 | -10.832 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | VAL | 0 | 0.027 | 0.024 | 27.025 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | VAL | 0 | -0.018 | -0.001 | 23.988 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | PRO | 0 | 0.030 | 0.009 | 26.644 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | ASN | 0 | -0.010 | -0.047 | 24.052 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLY | 0 | -0.044 | -0.017 | 20.546 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | GLN | 0 | 0.013 | 0.006 | 20.490 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ALA | 0 | 0.002 | 0.011 | 19.986 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ARG | 1 | 0.835 | 0.892 | 11.653 | -20.990 | -20.990 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | GLN | 0 | 0.027 | 0.013 | 17.984 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ALA | 0 | 0.078 | 0.037 | 20.353 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | ALA | 0 | -0.039 | -0.016 | 19.192 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | GLU | -1 | -0.788 | -0.867 | 15.371 | 18.201 | 18.201 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | GLU | -1 | -0.954 | -0.971 | 19.922 | 11.687 | 11.687 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | LEU | 0 | -0.064 | -0.029 | 23.597 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | ALA | 0 | 0.026 | -0.011 | 20.638 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | ALA | 0 | 0.016 | 0.006 | 22.537 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | GLN | 0 | -0.034 | -0.018 | 23.964 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | LEU | 0 | -0.030 | -0.016 | 24.521 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ALA | 0 | -0.008 | -0.006 | 23.397 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | ALA | 0 | -0.023 | 0.002 | 25.564 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | LEU | 0 | -0.035 | 0.001 | 28.776 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | PRO | 0 | 0.024 | 0.000 | 30.139 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | GLN | 0 | 0.023 | 0.000 | 25.961 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | GLN | 0 | 0.025 | 0.009 | 29.065 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | CYS | 0 | 0.017 | -0.001 | 31.007 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | LEU | 0 | 0.014 | 0.035 | 26.782 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | ARG | 1 | 0.927 | 0.948 | 24.409 | -12.628 | -12.628 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | SER | 0 | 0.010 | 0.005 | 28.509 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | ASP | -1 | -0.882 | -0.928 | 31.613 | 9.168 | 9.168 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | ARG | 1 | 0.776 | 0.865 | 22.845 | -13.157 | -13.157 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | LEU | 0 | -0.017 | -0.021 | 26.012 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | SER | 0 | 0.024 | 0.021 | 29.424 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | ALA | 0 | 0.022 | 0.011 | 31.339 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | LEU | 0 | -0.047 | -0.035 | 25.686 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | GLN | 0 | -0.045 | -0.043 | 30.039 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | GLN | 0 | 0.007 | 0.020 | 31.866 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | TRP | 0 | 0.006 | 0.002 | 31.672 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | GLY | 0 | -0.078 | -0.039 | 34.598 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | LEU | 0 | -0.026 | -0.008 | 35.992 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | PRO | 0 | -0.017 | -0.003 | 38.627 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | GLU | -1 | -0.868 | -0.944 | 41.616 | 7.177 | 7.177 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | SER | 0 | -0.028 | -0.014 | 42.864 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | ALA | 0 | 0.036 | 0.007 | 40.562 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | ALA | 0 | -0.007 | -0.001 | 38.370 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | LEU | 0 | 0.031 | 0.011 | 38.938 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | ASP | -1 | -0.965 | -0.971 | 41.553 | 7.629 | 7.629 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | LEU | 0 | -0.035 | -0.024 | 34.027 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | GLU | -1 | -0.970 | -0.988 | 36.838 | 8.366 | 8.366 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | PHE | 0 | 0.011 | 0.019 | 37.915 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | ALA | 0 | -0.006 | -0.011 | 36.749 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | SER | 0 | -0.003 | -0.010 | 35.516 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | ILE | 0 | -0.018 | -0.001 | 36.521 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | SER | 0 | -0.002 | -0.011 | 38.443 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | ARG | 1 | 0.930 | 0.979 | 31.881 | -9.586 | -9.586 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | VAL | 0 | -0.013 | -0.009 | 34.581 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | ALA | 0 | -0.056 | -0.025 | 35.846 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | ALA | 0 | -0.066 | -0.025 | 35.124 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | GLU | -1 | -0.961 | -0.965 | 29.889 | 10.836 | 10.836 | 0.000 | 0.000 | 0.000 | 0.000 |