![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 8955Y
Calculation Name: 2OEZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OEZ
Chain ID: A
UniProt ID: Q87LT3
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 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 | 245 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3060575.047733 |
---|---|
FMO2-HF: Nuclear repulsion | 2960866.445936 |
FMO2-HF: Total energy | -99708.601797 |
FMO2-MP2: Total energy | -99999.945133 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033061/ligand_interaction/ligand_F033061.png)
Ligand Interaction
![ligand interaction](./Kdata/F033061/ligand_interaction/ligand_interaction_F033061.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:1:ALA)
Summations of interaction energy for
fragment #1(A:1: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. |
-5.889 | -3.439 | 1.04 | -1.332 | -2.157 | 0.001 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | THR | 0 | 0.001 | -0.007 | 3.818 | -2.101 | -0.252 | -0.018 | -0.976 | -0.854 | 0.002 |
4 | A | 4 | HIS | 0 | 0.048 | 0.030 | 5.057 | 2.309 | 2.438 | -0.001 | -0.003 | -0.125 | 0.000 |
5 | A | 5 | LYS | 1 | 0.907 | 0.961 | 4.984 | -4.496 | -4.496 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | PHE | 0 | 0.019 | 0.007 | 9.496 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLU | -1 | -0.753 | -0.847 | 13.022 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | HIS | 0 | -0.008 | -0.012 | 16.281 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.011 | 0.023 | 19.737 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | -0.011 | -0.015 | 22.993 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASN | 0 | 0.004 | 0.024 | 25.758 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.782 | -0.901 | 27.540 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.827 | 0.917 | 28.942 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | THR | 0 | 0.009 | -0.022 | 23.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.842 | 0.912 | 24.276 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | -0.036 | -0.020 | 24.953 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | TYR | 0 | -0.019 | -0.041 | 24.948 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | 0.059 | 0.022 | 19.428 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.930 | 0.971 | 21.321 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.006 | -0.001 | 23.442 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.768 | -0.846 | 19.212 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.041 | -0.021 | 19.408 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | -0.021 | -0.014 | 20.463 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | 0.055 | 0.024 | 23.690 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ARG | 1 | 0.929 | 0.979 | 16.285 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLN | 0 | 0.042 | 0.023 | 20.850 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | 0.026 | 0.009 | 21.686 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | HIS | 0 | 0.047 | 0.017 | 22.369 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LEU | 0 | -0.057 | -0.030 | 17.506 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ALA | 0 | 0.004 | 0.020 | 21.915 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | SER | 0 | -0.057 | -0.019 | 24.340 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLY | 0 | 0.000 | -0.002 | 26.003 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | PHE | 0 | -0.029 | -0.034 | 27.280 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ALA | 0 | -0.007 | 0.010 | 24.485 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.788 | -0.880 | 23.124 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASN | 0 | -0.034 | -0.037 | 26.406 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | HIS | 0 | 0.047 | 0.011 | 25.639 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLN | 0 | -0.041 | -0.020 | 20.978 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | TYR | 0 | 0.009 | -0.017 | 25.658 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | -0.008 | 0.005 | 26.976 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LEU | 0 | 0.022 | 0.005 | 20.903 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PHE | 0 | -0.022 | -0.001 | 25.310 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | PHE | 0 | -0.003 | -0.012 | 27.401 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ARG | 1 | 0.845 | 0.913 | 23.656 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ALA | 0 | 0.014 | 0.012 | 25.148 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LEU | 0 | -0.015 | -0.003 | 27.052 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PHE | 0 | 0.001 | -0.021 | 30.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.821 | -0.891 | 26.888 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.062 | -0.035 | 27.231 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | VAL | 0 | -0.012 | -0.007 | 30.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLU | -1 | -0.881 | -0.925 | 32.436 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | -0.040 | -0.023 | 27.961 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PHE | 0 | -0.009 | -0.016 | 30.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.816 | -0.860 | 35.018 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLN | 0 | -0.030 | -0.002 | 34.153 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ILE | 0 | 0.008 | 0.004 | 32.098 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLN | 0 | 0.005 | 0.009 | 35.823 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.016 | -0.001 | 29.838 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LYS | 1 | 0.869 | 0.940 | 33.735 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | -0.009 | -0.004 | 35.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.854 | -0.918 | 33.059 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | 0.006 | 0.012 | 29.066 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | 0.004 | -0.007 | 32.679 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LYS | 1 | 0.899 | 0.937 | 35.716 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASP | -1 | -0.790 | -0.861 | 30.600 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | -0.020 | -0.011 | 29.810 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLU | -1 | -0.866 | -0.917 | 32.740 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.853 | 0.915 | 33.156 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | 0.013 | 0.001 | 26.665 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ARG | 1 | 0.895 | 0.937 | 31.742 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.045 | -0.016 | 34.434 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | SER | 0 | -0.060 | -0.038 | 31.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | TYR | 0 | 0.084 | 0.026 | 26.675 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ARG | 1 | 0.930 | 0.947 | 33.409 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | HIS | 0 | -0.018 | 0.001 | 36.028 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | TRP | 0 | 0.014 | 0.012 | 32.456 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | -0.033 | -0.011 | 36.385 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ASN | 0 | -0.098 | -0.056 | 38.904 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | VAL | 0 | 0.001 | 0.021 | 37.205 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLU | -1 | -0.947 | -0.992 | 37.862 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLY | 0 | 0.048 | 0.034 | 35.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | -0.086 | -0.034 | 32.450 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.810 | -0.905 | 31.839 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | 0.042 | -0.002 | 33.734 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.925 | -0.945 | 35.039 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | -0.005 | -0.004 | 29.962 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.032 | -0.007 | 31.610 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASN | 0 | -0.031 | -0.043 | 33.191 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | SER | 0 | 0.015 | 0.024 | 31.912 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | -0.028 | -0.002 | 28.426 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | -0.012 | -0.024 | 31.465 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | -0.013 | -0.002 | 34.650 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLU | -1 | -0.848 | -0.909 | 27.955 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | 0.012 | -0.015 | 30.968 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASP | -1 | -0.808 | -0.885 | 33.352 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | VAL | 0 | -0.018 | -0.002 | 34.853 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | VAL | 0 | -0.034 | -0.010 | 30.544 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | HIS | 0 | -0.046 | -0.030 | 33.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | SER | 0 | 0.008 | 0.012 | 36.015 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLN | 0 | -0.051 | -0.051 | 33.214 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | -0.021 | 0.004 | 33.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | MET | 0 | -0.007 | -0.012 | 36.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | -0.009 | 0.008 | 40.204 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ALA | 0 | -0.046 | -0.009 | 37.655 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.890 | -0.952 | 39.679 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ARG | 1 | 0.925 | 0.968 | 39.154 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | PHE | 0 | 0.039 | 0.003 | 33.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLY | 0 | 0.032 | 0.004 | 35.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLN | 0 | -0.063 | -0.030 | 36.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.097 | 0.036 | 38.669 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LEU | 0 | -0.058 | -0.028 | 33.497 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.829 | 0.894 | 37.992 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLU | -1 | -0.874 | -0.926 | 40.544 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASP | -1 | -0.818 | -0.870 | 39.942 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ARG | 1 | 0.957 | 0.967 | 42.038 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PHE | 0 | -0.086 | -0.048 | 36.917 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | 0.053 | 0.035 | 35.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | SER | 0 | 0.056 | 0.026 | 38.968 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | SER | 0 | -0.110 | -0.057 | 41.253 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ILE | 0 | -0.028 | -0.016 | 36.391 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ARG | 1 | 0.812 | 0.889 | 36.468 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLN | 0 | -0.007 | -0.008 | 37.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ARG | 1 | 0.929 | 0.949 | 38.644 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | PHE | 0 | -0.054 | -0.019 | 30.534 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASN | 0 | 0.003 | -0.017 | 33.827 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.025 | 0.019 | 34.542 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | PRO | 0 | 0.005 | -0.015 | 34.710 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | 0.059 | 0.050 | 32.760 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLY | 0 | 0.031 | 0.012 | 32.879 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | SER | 0 | -0.048 | -0.026 | 30.486 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | CYS | 0 | -0.049 | -0.013 | 32.015 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | CYS | 0 | 0.013 | 0.002 | 34.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | PHE | 0 | 0.013 | 0.021 | 37.808 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ASP | -1 | -0.826 | -0.902 | 40.099 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LEU | 0 | -0.113 | -0.073 | 36.858 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PRO | 0 | 0.077 | 0.027 | 40.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ALA | 0 | 0.003 | 0.002 | 42.310 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | LEU | 0 | 0.036 | 0.021 | 34.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | HIS | 0 | 0.040 | 0.008 | 38.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | TYR | 0 | -0.028 | -0.012 | 39.108 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | TRP | 0 | -0.019 | -0.023 | 33.099 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LEU | 0 | -0.011 | -0.014 | 33.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | HIS | 0 | 0.003 | 0.005 | 36.260 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LEU | 0 | -0.043 | 0.010 | 38.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | PRO | 0 | 0.041 | 0.001 | 37.856 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ILE | 0 | 0.021 | 0.004 | 31.168 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLU | -1 | -0.903 | -0.952 | 34.507 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ARG | 1 | 0.837 | 0.892 | 36.562 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LYS | 1 | 0.879 | 0.947 | 33.796 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | LYS | 1 | 0.915 | 0.955 | 29.482 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | HIS | 0 | -0.010 | 0.009 | 33.160 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ASP | -1 | -0.750 | -0.840 | 36.054 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ALA | 0 | 0.027 | 0.016 | 30.828 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ASN | 0 | -0.074 | -0.050 | 30.649 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLN | 0 | -0.011 | 0.006 | 32.917 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | TRP | 0 | -0.004 | -0.026 | 33.634 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLN | 0 | 0.011 | -0.008 | 27.606 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LYS | 1 | 0.935 | 0.972 | 31.775 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | SER | 0 | -0.021 | -0.005 | 33.945 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | LEU | 0 | -0.019 | -0.017 | 30.033 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LYS | 1 | 0.847 | 0.922 | 30.895 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | PRO | 0 | 0.028 | 0.016 | 31.296 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | LEU | 0 | 0.016 | 0.016 | 29.196 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | SER | 0 | 0.019 | -0.004 | 26.521 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ASP | -1 | -0.815 | -0.864 | 27.025 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ALA | 0 | 0.009 | -0.009 | 28.363 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.007 | 0.005 | 24.760 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | THR | 0 | -0.040 | -0.039 | 22.409 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | LEU | 0 | -0.009 | 0.000 | 23.719 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | TRP | 0 | 0.023 | 0.013 | 24.580 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | 0.003 | -0.011 | 21.229 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LYS | 1 | 0.823 | 0.925 | 20.984 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | LEU | 0 | -0.002 | -0.006 | 21.931 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ALA | 0 | -0.020 | 0.003 | 23.225 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ARG | 1 | 0.725 | 0.780 | 16.955 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLU | -1 | -0.938 | -0.958 | 19.560 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | THR | 0 | -0.091 | -0.042 | 21.397 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLY | 0 | -0.033 | -0.012 | 19.910 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | HIS | 0 | 0.067 | 0.033 | 19.171 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | PHE | 0 | -0.007 | -0.021 | 13.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | LYS | 1 | 0.894 | 0.938 | 17.081 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ALA | 0 | 0.028 | 0.009 | 17.346 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLN | 0 | -0.007 | 0.000 | 17.952 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ILE | 0 | -0.004 | -0.015 | 18.634 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ALA | 0 | -0.038 | -0.014 | 19.817 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ARG | 1 | 0.957 | 0.979 | 21.344 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ALA | 0 | -0.006 | -0.013 | 23.550 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | GLY | 0 | 0.048 | 0.052 | 20.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | PHE | 0 | -0.036 | -0.028 | 21.550 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | PHE | 0 | 0.019 | 0.000 | 21.708 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | GLN | 0 | 0.003 | 0.016 | 23.695 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | SER | 0 | -0.025 | -0.006 | 25.260 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ASP | -1 | -0.935 | -0.963 | 27.135 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | -0.007 | -0.017 | 26.502 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | ASP | -1 | -0.864 | -0.921 | 28.653 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | GLU | -1 | -0.923 | -0.958 | 30.254 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ALA | 0 | 0.000 | 0.020 | 25.408 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ASN | 0 | 0.001 | -0.032 | 25.655 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ILE | 0 | 0.025 | 0.005 | 19.259 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | LEU | 0 | -0.034 | 0.015 | 19.483 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ARG | 1 | 0.882 | 0.915 | 14.374 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | LEU | 0 | -0.001 | 0.003 | 14.097 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | HIS | 0 | -0.059 | -0.034 | 9.915 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ILE | 0 | 0.027 | -0.004 | 9.759 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | PRO | 0 | 0.010 | 0.013 | 8.287 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | MET | 0 | -0.009 | -0.017 | 2.561 | -2.075 | -1.603 | 1.059 | -0.353 | -1.178 | -0.001 |
207 | A | 207 | LYS | 1 | 0.837 | 0.934 | 7.415 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | TYR | 0 | 0.003 | 0.002 | 10.029 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | GLY | 0 | 0.034 | 0.045 | 10.939 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | VAL | 0 | -0.027 | -0.016 | 12.180 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | TYR | 0 | -0.049 | -0.023 | 12.339 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | PRO | 0 | 0.012 | 0.022 | 14.219 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | MET | 0 | -0.006 | -0.011 | 17.294 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ILE | 0 | -0.054 | -0.028 | 18.074 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | SER | 0 | 0.017 | 0.019 | 22.295 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | GLY | 0 | 0.024 | -0.003 | 25.941 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | HIS | 0 | 0.005 | 0.016 | 28.359 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | LYS | 1 | 0.883 | 0.933 | 31.953 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ASN | 0 | 0.064 | 0.036 | 30.922 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | ARG | 1 | 0.904 | 0.955 | 29.589 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | PHE | 0 | 0.022 | -0.003 | 22.394 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ALA | 0 | -0.027 | -0.020 | 25.320 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ILE | 0 | -0.034 | -0.012 | 18.695 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | LYS | 1 | 0.927 | 0.968 | 21.582 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | PHE | 0 | 0.016 | -0.002 | 15.183 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | MET | 0 | -0.001 | 0.007 | 17.793 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | ALA | 0 | 0.058 | 0.023 | 16.567 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | PHE | 0 | -0.035 | -0.045 | 13.750 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | GLU | -1 | -0.957 | -0.970 | 15.785 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ASN | 0 | 0.015 | 0.002 | 17.929 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | GLY | 0 | -0.004 | 0.017 | 19.677 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | GLN | 0 | -0.020 | -0.009 | 20.956 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | ALA | 0 | -0.014 | -0.014 | 21.137 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | CYS | 0 | -0.005 | 0.012 | 18.597 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | SER | 0 | 0.006 | -0.005 | 20.661 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | GLN | 0 | 0.020 | 0.010 | 17.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ASP | -1 | -0.819 | -0.919 | 20.693 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | VAL | 0 | -0.047 | -0.031 | 15.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | GLU | -1 | -0.875 | -0.927 | 15.444 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | PHE | 0 | -0.045 | -0.040 | 13.727 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | GLU | -1 | -0.884 | -0.927 | 12.389 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.014 | -0.009 | 14.828 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | ALA | 0 | 0.000 | 0.018 | 17.119 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | VAL | 0 | 0.012 | -0.010 | 18.574 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | CYS | 0 | 0.041 | 0.073 | 20.652 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |