![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: NN99Q
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 | 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 | 245 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3067414.576897 |
---|---|
FMO2-HF: Nuclear repulsion | 2967705.337718 |
FMO2-HF: Total energy | -99709.239178 |
FMO2-MP2: Total energy | -100000.629941 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033060/ligand_interaction/ligand_F033060.png)
Ligand Interaction
![ligand interaction](./Kdata/F033060/ligand_interaction/ligand_interaction_F033060.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. |
-6.178 | -3.758 | 1.032 | -1.373 | -2.079 | 0 |
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 | 0.019 | 0.009 | 3.833 | -2.438 | -0.444 | -0.015 | -1.109 | -0.871 | 0.002 |
4 | A | 4 | HIS | 0 | 0.054 | 0.049 | 5.364 | 1.976 | 2.093 | -0.001 | -0.002 | -0.114 | 0.000 |
5 | A | 5 | LYS | 1 | 0.867 | 0.926 | 5.256 | -4.500 | -4.474 | -0.001 | 0.000 | -0.024 | 0.000 |
6 | A | 6 | PHE | 0 | 0.036 | 0.013 | 9.680 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLU | -1 | -0.763 | -0.852 | 13.358 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | HIS | 0 | 0.014 | 0.002 | 16.638 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.000 | 0.022 | 20.153 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | -0.009 | -0.019 | 23.480 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASN | 0 | 0.006 | 0.017 | 26.231 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.764 | -0.870 | 27.833 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.819 | 0.915 | 29.326 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | THR | 0 | 0.022 | -0.016 | 24.119 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.778 | 0.861 | 24.517 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | -0.030 | -0.012 | 25.465 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | TYR | 0 | -0.037 | -0.053 | 25.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | 0.070 | 0.023 | 19.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.917 | 0.972 | 21.573 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.035 | 0.005 | 23.797 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.769 | -0.849 | 19.454 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.031 | -0.011 | 19.770 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | -0.037 | -0.016 | 20.760 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | 0.053 | 0.021 | 24.092 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ARG | 1 | 0.917 | 0.969 | 16.750 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLN | 0 | 0.043 | 0.024 | 21.272 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | 0.024 | 0.006 | 22.087 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | HIS | 0 | 0.025 | 0.015 | 22.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LEU | 0 | -0.037 | -0.013 | 17.840 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ALA | 0 | 0.027 | 0.026 | 22.318 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | SER | 0 | -0.067 | -0.037 | 24.844 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLY | 0 | 0.007 | 0.010 | 25.987 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | PHE | 0 | -0.070 | -0.057 | 27.099 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ALA | 0 | 0.010 | 0.020 | 24.869 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.803 | -0.891 | 23.834 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASN | 0 | -0.024 | -0.028 | 26.899 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | HIS | 0 | 0.047 | 0.017 | 26.168 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLN | 0 | -0.039 | -0.023 | 21.705 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | TYR | 0 | 0.003 | -0.023 | 26.395 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | 0.002 | 0.008 | 27.573 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LEU | 0 | -0.005 | 0.001 | 21.497 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PHE | 0 | -0.023 | -0.011 | 25.863 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | PHE | 0 | -0.001 | -0.004 | 27.957 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ARG | 1 | 0.864 | 0.925 | 24.278 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ALA | 0 | 0.031 | 0.019 | 25.548 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LEU | 0 | -0.015 | -0.004 | 27.511 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PHE | 0 | -0.002 | -0.018 | 30.704 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.815 | -0.900 | 27.366 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.062 | -0.025 | 27.541 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | VAL | 0 | 0.003 | -0.005 | 30.741 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLU | -1 | -0.871 | -0.916 | 32.842 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | -0.024 | -0.016 | 28.438 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PHE | 0 | 0.009 | -0.007 | 31.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.810 | -0.854 | 35.516 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLN | 0 | -0.048 | -0.015 | 34.365 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ILE | 0 | -0.009 | -0.003 | 32.716 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLN | 0 | 0.006 | 0.012 | 36.177 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.017 | -0.013 | 29.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LYS | 1 | 0.839 | 0.918 | 34.019 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | 0.013 | -0.011 | 36.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.869 | -0.907 | 33.590 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | 0.043 | 0.015 | 29.180 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | 0.002 | 0.013 | 32.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LYS | 1 | 0.905 | 0.936 | 35.499 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASP | -1 | -0.790 | -0.850 | 30.717 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | -0.001 | -0.003 | 29.677 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLU | -1 | -0.869 | -0.918 | 32.647 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.807 | 0.876 | 33.108 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | 0.003 | 0.000 | 26.640 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ARG | 1 | 0.855 | 0.900 | 31.813 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.024 | -0.018 | 34.637 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | SER | 0 | -0.071 | -0.048 | 31.523 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | TYR | 0 | 0.072 | 0.025 | 26.741 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ARG | 1 | 0.925 | 0.953 | 33.545 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | HIS | 0 | -0.005 | -0.005 | 35.990 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | TRP | 0 | 0.015 | 0.020 | 32.685 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | -0.039 | -0.012 | 36.612 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ASN | 0 | -0.084 | -0.049 | 39.300 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | VAL | 0 | -0.036 | 0.003 | 36.915 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLU | -1 | -0.854 | -0.934 | 37.741 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLY | 0 | -0.030 | -0.012 | 35.823 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | -0.066 | -0.032 | 32.356 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.828 | -0.912 | 31.794 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | 0.058 | 0.010 | 33.771 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.928 | -0.944 | 35.286 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | -0.002 | -0.005 | 30.058 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.024 | 0.000 | 31.944 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASN | 0 | -0.024 | -0.039 | 33.285 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | SER | 0 | -0.005 | 0.008 | 32.280 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | -0.025 | -0.002 | 28.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | -0.017 | -0.027 | 31.600 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | 0.008 | 0.003 | 34.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLU | -1 | -0.826 | -0.887 | 27.714 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | -0.001 | -0.012 | 30.958 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASP | -1 | -0.786 | -0.855 | 33.142 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | VAL | 0 | -0.031 | -0.015 | 35.082 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | VAL | 0 | -0.027 | -0.005 | 30.648 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | HIS | 0 | -0.060 | -0.043 | 33.935 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | SER | 0 | 0.013 | 0.011 | 36.098 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLN | 0 | -0.042 | -0.038 | 33.198 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | -0.024 | -0.002 | 33.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | MET | 0 | -0.022 | -0.021 | 36.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | 0.002 | 0.010 | 40.076 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ALA | 0 | -0.052 | -0.015 | 37.641 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.871 | -0.938 | 39.696 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ARG | 1 | 0.878 | 0.939 | 39.478 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | PHE | 0 | 0.023 | -0.005 | 33.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLY | 0 | 0.052 | 0.009 | 36.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLN | 0 | -0.056 | -0.018 | 36.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.090 | 0.037 | 39.255 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LEU | 0 | -0.061 | -0.030 | 33.942 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.828 | 0.905 | 38.385 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLU | -1 | -0.863 | -0.913 | 41.156 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASP | -1 | -0.811 | -0.878 | 40.377 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ARG | 1 | 0.953 | 0.967 | 42.384 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PHE | 0 | -0.096 | -0.044 | 37.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | 0.058 | 0.032 | 35.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | SER | 0 | 0.020 | -0.010 | 39.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | SER | 0 | -0.121 | -0.052 | 41.672 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ILE | 0 | -0.023 | -0.007 | 36.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ARG | 1 | 0.836 | 0.893 | 36.578 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLN | 0 | -0.023 | -0.012 | 37.731 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ARG | 1 | 0.919 | 0.943 | 39.694 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | PHE | 0 | -0.032 | -0.022 | 31.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASN | 0 | 0.001 | -0.007 | 34.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.016 | 0.015 | 35.282 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | PRO | 0 | -0.005 | -0.022 | 34.800 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | 0.057 | 0.045 | 32.689 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLY | 0 | 0.033 | 0.022 | 33.098 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | SER | 0 | -0.056 | -0.033 | 30.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | CYS | 0 | -0.041 | -0.009 | 32.596 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | CYS | 0 | 0.001 | 0.002 | 35.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | PHE | 0 | 0.038 | 0.025 | 38.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ASP | -1 | -0.843 | -0.909 | 40.514 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LEU | 0 | -0.090 | -0.055 | 37.225 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PRO | 0 | 0.074 | 0.026 | 40.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ALA | 0 | -0.002 | -0.001 | 42.787 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | LEU | 0 | 0.019 | 0.014 | 34.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | HIS | 0 | 0.038 | 0.010 | 38.220 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | TYR | 0 | -0.025 | -0.012 | 39.567 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | TRP | 0 | -0.024 | -0.036 | 33.283 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LEU | 0 | 0.006 | -0.007 | 33.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | HIS | 0 | 0.007 | 0.005 | 36.604 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LEU | 0 | -0.040 | 0.014 | 38.992 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | PRO | 0 | 0.043 | 0.009 | 37.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ILE | 0 | 0.017 | 0.002 | 31.186 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLU | -1 | -0.898 | -0.945 | 34.401 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ARG | 1 | 0.847 | 0.891 | 36.433 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LYS | 1 | 0.858 | 0.932 | 33.839 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | LYS | 1 | 0.926 | 0.958 | 29.586 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | HIS | 0 | -0.017 | -0.011 | 33.186 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ASP | -1 | -0.759 | -0.825 | 35.983 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ALA | 0 | 0.056 | 0.027 | 31.008 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ASN | 0 | -0.033 | -0.005 | 30.922 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLN | 0 | 0.010 | 0.010 | 33.220 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | TRP | 0 | -0.010 | -0.029 | 33.852 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLN | 0 | 0.006 | -0.010 | 27.782 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LYS | 1 | 0.880 | 0.931 | 31.754 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | SER | 0 | -0.037 | -0.021 | 34.107 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | LEU | 0 | -0.003 | -0.005 | 30.546 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LYS | 1 | 0.836 | 0.911 | 31.080 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | PRO | 0 | 0.040 | 0.013 | 31.228 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | LEU | 0 | 0.001 | 0.017 | 29.587 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | SER | 0 | 0.027 | 0.002 | 26.577 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ASP | -1 | -0.825 | -0.870 | 26.920 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ALA | 0 | 0.038 | 0.005 | 28.053 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.022 | -0.003 | 25.015 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | THR | 0 | -0.023 | -0.022 | 22.328 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | LEU | 0 | -0.008 | 0.002 | 23.705 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | TRP | 0 | 0.016 | 0.009 | 24.988 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | 0.006 | -0.006 | 21.357 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LYS | 1 | 0.802 | 0.890 | 21.051 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | LEU | 0 | 0.013 | 0.004 | 21.955 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ALA | 0 | -0.020 | 0.003 | 23.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ARG | 1 | 0.736 | 0.800 | 16.954 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLU | -1 | -0.916 | -0.945 | 19.575 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | THR | 0 | -0.076 | -0.045 | 21.484 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLY | 0 | -0.020 | -0.018 | 19.535 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | HIS | 0 | 0.041 | 0.025 | 18.384 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | PHE | 0 | -0.006 | -0.020 | 14.064 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | LYS | 1 | 0.858 | 0.925 | 17.282 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ALA | 0 | 0.045 | 0.024 | 16.832 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLN | 0 | -0.008 | -0.006 | 17.630 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ILE | 0 | -0.001 | -0.009 | 18.248 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ALA | 0 | -0.024 | -0.001 | 19.351 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ARG | 1 | 0.899 | 0.944 | 21.126 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ALA | 0 | -0.002 | -0.012 | 23.526 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | GLY | 0 | 0.076 | 0.058 | 20.478 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | PHE | 0 | -0.070 | -0.050 | 21.559 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | PHE | 0 | 0.038 | 0.005 | 21.845 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | GLN | 0 | -0.004 | 0.005 | 23.811 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | SER | 0 | -0.013 | 0.001 | 25.467 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ASP | -1 | -0.930 | -0.959 | 27.289 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.001 | -0.015 | 26.804 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | ASP | -1 | -0.857 | -0.912 | 28.917 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | GLU | -1 | -0.875 | -0.922 | 30.261 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ALA | 0 | 0.030 | 0.034 | 25.642 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ASN | 0 | -0.017 | -0.018 | 25.939 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ILE | 0 | 0.013 | 0.002 | 19.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | LEU | 0 | -0.016 | 0.018 | 19.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ARG | 1 | 0.869 | 0.911 | 14.659 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | LEU | 0 | 0.009 | 0.004 | 14.198 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | HIS | 0 | -0.049 | -0.042 | 9.531 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ILE | 0 | 0.025 | 0.006 | 9.778 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | PRO | 0 | -0.007 | -0.003 | 8.362 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | MET | 0 | -0.020 | -0.020 | 2.497 | -1.729 | -1.446 | 1.049 | -0.262 | -1.070 | -0.002 |
207 | A | 207 | LYS | 1 | 0.831 | 0.916 | 7.360 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | TYR | 0 | 0.003 | 0.004 | 10.156 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | GLY | 0 | 0.027 | 0.033 | 10.848 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | VAL | 0 | -0.037 | -0.022 | 12.041 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | TYR | 0 | -0.029 | -0.015 | 12.073 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | PRO | 0 | 0.004 | 0.009 | 13.954 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | MET | 0 | -0.006 | -0.003 | 17.012 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ILE | 0 | -0.014 | -0.004 | 18.483 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | SER | 0 | 0.017 | 0.023 | 22.212 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | GLY | 0 | 0.021 | 0.003 | 25.996 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | HIS | 0 | 0.001 | 0.009 | 28.581 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | LYS | 1 | 0.905 | 0.943 | 32.250 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ASN | 0 | 0.036 | 0.014 | 31.126 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | ARG | 1 | 0.909 | 0.967 | 29.739 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | PHE | 0 | 0.013 | -0.012 | 22.602 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ALA | 0 | 0.002 | -0.012 | 25.646 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ILE | 0 | -0.032 | -0.002 | 18.823 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | LYS | 1 | 0.879 | 0.931 | 21.100 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | PHE | 0 | 0.002 | -0.005 | 15.264 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | MET | 0 | 0.006 | 0.014 | 17.455 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | ALA | 0 | 0.066 | 0.033 | 16.342 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | PHE | 0 | -0.007 | -0.030 | 13.785 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | GLU | -1 | -0.950 | -0.968 | 15.820 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ASN | 0 | -0.019 | -0.014 | 18.069 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | GLY | 0 | -0.001 | 0.013 | 19.649 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | GLN | 0 | -0.030 | -0.008 | 20.930 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | ALA | 0 | -0.003 | -0.012 | 20.884 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | CYS | 0 | 0.006 | 0.005 | 18.342 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | SER | 0 | -0.010 | 0.000 | 20.388 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | GLN | 0 | 0.002 | -0.001 | 17.776 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ASP | -1 | -0.784 | -0.904 | 20.271 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | VAL | 0 | -0.025 | 0.009 | 14.801 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | GLU | -1 | -0.859 | -0.914 | 15.074 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | PHE | 0 | -0.063 | -0.054 | 13.584 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | GLU | -1 | -0.875 | -0.918 | 11.883 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.042 | -0.029 | 14.897 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | ALA | 0 | 0.020 | 0.027 | 17.331 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | VAL | 0 | 0.013 | -0.009 | 18.875 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | CYS | 0 | 0.016 | 0.057 | 20.819 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |