![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G5661
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 | 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 | 245 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3058048.349376 |
---|---|
FMO2-HF: Nuclear repulsion | 2958341.431225 |
FMO2-HF: Total energy | -99706.918151 |
FMO2-MP2: Total energy | -99998.3113 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033062/ligand_interaction/ligand_F033062.png)
Ligand Interaction
![ligand interaction](./Kdata/F033062/ligand_interaction/ligand_interaction_F033062.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. |
-5.736 | -3.751 | 1.932 | -1.412 | -2.507 | -0.002 |
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 | -0.032 | -0.016 | 3.611 | -3.077 | -1.199 | -0.021 | -0.978 | -0.879 | 0.002 |
4 | A | 4 | HIS | 0 | 0.058 | 0.021 | 4.328 | 0.088 | 0.254 | -0.001 | -0.021 | -0.145 | 0.000 |
5 | A | 5 | LYS | 1 | 0.931 | 0.974 | 5.185 | -2.653 | -2.653 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | PHE | 0 | 0.019 | 0.006 | 8.688 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLU | -1 | -0.740 | -0.842 | 12.137 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | HIS | 0 | 0.005 | -0.002 | 15.476 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.009 | 0.021 | 18.870 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | -0.008 | -0.024 | 22.205 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASN | 0 | 0.010 | 0.017 | 24.918 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.882 | -0.961 | 26.796 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.867 | 0.929 | 28.346 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | THR | 0 | -0.003 | -0.014 | 22.972 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.912 | 0.963 | 22.796 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | -0.024 | -0.015 | 24.409 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | TYR | 0 | -0.015 | -0.040 | 24.435 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | 0.054 | 0.022 | 18.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.917 | 0.964 | 20.960 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | 0.007 | 0.004 | 23.057 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.780 | -0.865 | 18.669 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | -0.049 | -0.026 | 19.161 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | -0.006 | -0.008 | 20.312 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | 0.053 | 0.026 | 23.622 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ARG | 1 | 0.955 | 0.984 | 15.973 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLN | 0 | 0.009 | 0.003 | 21.050 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | 0.014 | 0.003 | 21.851 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | HIS | 0 | 0.029 | 0.009 | 22.648 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LEU | 0 | -0.048 | -0.033 | 17.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ALA | 0 | 0.006 | 0.022 | 22.151 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | SER | 0 | -0.047 | -0.007 | 24.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLY | 0 | -0.017 | -0.017 | 26.219 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | PHE | 0 | -0.030 | -0.048 | 27.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ALA | 0 | -0.012 | 0.005 | 24.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.798 | -0.886 | 23.116 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASN | 0 | -0.031 | -0.044 | 26.669 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | HIS | 0 | 0.051 | 0.013 | 26.070 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLN | 0 | -0.042 | -0.011 | 21.201 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | TYR | 0 | 0.047 | 0.012 | 26.001 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | -0.020 | 0.002 | 27.004 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LEU | 0 | 0.003 | -0.006 | 21.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PHE | 0 | -0.012 | 0.005 | 25.499 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | PHE | 0 | -0.001 | -0.012 | 27.636 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ARG | 1 | 0.873 | 0.950 | 23.117 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ALA | 0 | 0.015 | 0.014 | 25.187 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LEU | 0 | -0.009 | -0.007 | 27.058 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PHE | 0 | -0.013 | -0.026 | 30.437 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.808 | -0.898 | 27.128 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.066 | -0.035 | 27.314 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | VAL | 0 | -0.025 | -0.012 | 30.106 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLU | -1 | -0.898 | -0.945 | 32.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | -0.045 | -0.022 | 27.606 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PHE | 0 | -0.028 | -0.026 | 30.955 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.858 | -0.923 | 34.737 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLN | 0 | -0.025 | -0.004 | 33.702 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ILE | 0 | 0.009 | 0.006 | 31.668 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLN | 0 | -0.009 | -0.001 | 35.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.012 | -0.001 | 29.600 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LYS | 1 | 0.893 | 0.962 | 33.381 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | -0.010 | -0.010 | 35.484 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.892 | -0.954 | 32.382 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.003 | 0.004 | 28.588 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | 0.003 | -0.006 | 32.315 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LYS | 1 | 0.977 | 0.993 | 35.367 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASP | -1 | -0.782 | -0.853 | 30.158 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | -0.027 | -0.013 | 29.522 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLU | -1 | -0.904 | -0.947 | 32.400 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.911 | 0.953 | 32.683 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | 0.032 | 0.013 | 26.303 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ARG | 1 | 0.965 | 0.989 | 31.485 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.044 | -0.019 | 34.298 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | SER | 0 | -0.058 | -0.033 | 31.327 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | TYR | 0 | 0.080 | 0.025 | 26.882 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ARG | 1 | 0.910 | 0.932 | 33.510 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | HIS | 0 | -0.016 | 0.003 | 35.950 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | TRP | 0 | 0.021 | 0.015 | 32.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | -0.041 | -0.018 | 36.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ASN | 0 | -0.090 | -0.050 | 39.255 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | VAL | 0 | -0.008 | 0.016 | 37.720 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLU | -1 | -0.972 | -0.997 | 38.477 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLY | 0 | 0.068 | 0.036 | 36.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | -0.086 | -0.032 | 32.981 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.820 | -0.922 | 32.349 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | 0.058 | 0.010 | 34.201 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.940 | -0.956 | 35.223 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | 0.012 | 0.009 | 30.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.042 | -0.009 | 31.917 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASN | 0 | -0.007 | -0.028 | 33.557 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | SER | 0 | -0.034 | 0.004 | 31.676 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | 0.031 | 0.024 | 28.160 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | -0.049 | -0.032 | 31.659 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | -0.017 | -0.011 | 34.787 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLU | -1 | -0.963 | -0.969 | 28.220 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | -0.003 | -0.016 | 31.128 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASP | -1 | -0.853 | -0.936 | 33.259 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | VAL | 0 | -0.008 | 0.007 | 34.746 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | VAL | 0 | -0.020 | 0.003 | 30.452 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | HIS | 0 | -0.039 | -0.014 | 33.765 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | SER | 0 | 0.015 | 0.011 | 35.877 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLN | 0 | -0.054 | -0.045 | 33.236 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | -0.025 | 0.000 | 33.400 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | MET | 0 | -0.034 | -0.028 | 36.491 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLY | 0 | -0.004 | 0.008 | 40.050 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ALA | 0 | -0.046 | -0.008 | 37.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.888 | -0.954 | 39.639 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ARG | 1 | 0.911 | 0.966 | 39.060 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | PHE | 0 | 0.052 | 0.009 | 33.040 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLY | 0 | 0.032 | 0.004 | 35.930 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLN | 0 | -0.023 | 0.000 | 36.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.120 | 0.045 | 38.807 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LEU | 0 | -0.060 | -0.029 | 33.421 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.838 | 0.922 | 38.045 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLU | -1 | -0.916 | -0.954 | 40.521 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASP | -1 | -0.812 | -0.870 | 40.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ARG | 1 | 1.013 | 0.995 | 42.173 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PHE | 0 | -0.081 | -0.038 | 37.379 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | 0.062 | 0.037 | 35.902 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | SER | 0 | 0.052 | 0.008 | 39.094 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | SER | 0 | -0.144 | -0.067 | 41.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ILE | 0 | -0.007 | -0.005 | 36.411 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ARG | 1 | 0.828 | 0.931 | 36.440 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLN | 0 | -0.011 | -0.010 | 37.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ARG | 1 | 0.919 | 0.940 | 38.536 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | PHE | 0 | -0.050 | -0.020 | 30.713 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASN | 0 | -0.002 | -0.016 | 33.223 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.021 | 0.019 | 34.369 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | PRO | 0 | 0.001 | -0.018 | 34.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | 0.052 | 0.051 | 32.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLY | 0 | 0.037 | 0.013 | 33.120 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | SER | 0 | -0.053 | -0.028 | 30.699 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | CYS | 0 | -0.032 | -0.012 | 32.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | CYS | 0 | -0.016 | -0.013 | 35.116 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | PHE | 0 | 0.018 | 0.024 | 38.061 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ASP | -1 | -0.825 | -0.900 | 40.283 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LEU | 0 | -0.114 | -0.075 | 37.286 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PRO | 0 | 0.067 | 0.029 | 40.425 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ALA | 0 | 0.005 | -0.002 | 42.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | LEU | 0 | 0.028 | 0.019 | 34.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | HIS | 0 | 0.033 | 0.004 | 38.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | TYR | 0 | -0.016 | -0.008 | 39.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | TRP | 0 | -0.045 | -0.035 | 33.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LEU | 0 | -0.019 | -0.017 | 33.438 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | HIS | 0 | 0.019 | 0.017 | 36.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LEU | 0 | -0.053 | 0.001 | 39.117 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | PRO | 0 | 0.037 | 0.003 | 38.090 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ILE | 0 | 0.025 | 0.013 | 31.258 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLU | -1 | -0.902 | -0.956 | 34.683 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ARG | 1 | 0.875 | 0.941 | 36.705 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LYS | 1 | 0.871 | 0.933 | 33.694 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | LYS | 1 | 0.925 | 0.975 | 29.064 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | HIS | 0 | -0.019 | 0.011 | 33.348 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ASP | -1 | -0.783 | -0.888 | 36.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ALA | 0 | 0.017 | 0.007 | 31.082 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ASN | 0 | -0.019 | -0.014 | 30.798 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLN | 0 | -0.015 | 0.002 | 33.109 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | TRP | 0 | -0.001 | -0.018 | 33.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLN | 0 | 0.019 | 0.005 | 27.758 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LYS | 1 | 0.907 | 0.964 | 31.736 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | SER | 0 | -0.022 | -0.019 | 34.135 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | LEU | 0 | -0.006 | -0.009 | 29.890 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LYS | 1 | 0.860 | 0.934 | 30.990 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | PRO | 0 | 0.029 | 0.018 | 31.368 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | LEU | 0 | 0.028 | 0.018 | 29.067 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | SER | 0 | 0.018 | -0.008 | 26.773 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ASP | -1 | -0.838 | -0.906 | 27.015 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ALA | 0 | 0.012 | -0.008 | 28.330 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.007 | -0.001 | 24.490 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | THR | 0 | -0.039 | -0.032 | 22.504 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | LEU | 0 | -0.005 | 0.005 | 23.603 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | TRP | 0 | 0.029 | 0.015 | 23.983 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | 0.006 | -0.010 | 20.749 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LYS | 1 | 0.940 | 0.987 | 20.781 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | LEU | 0 | 0.006 | -0.004 | 21.815 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ALA | 0 | -0.015 | 0.007 | 22.704 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ARG | 1 | 0.694 | 0.771 | 16.564 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLU | -1 | -0.957 | -0.967 | 19.428 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | THR | 0 | -0.075 | -0.026 | 21.426 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLY | 0 | -0.002 | 0.007 | 19.674 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | HIS | 0 | 0.035 | 0.005 | 19.320 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | PHE | 0 | -0.035 | -0.036 | 13.374 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | LYS | 1 | 0.919 | 0.966 | 17.074 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ALA | 0 | 0.047 | 0.021 | 17.256 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLN | 0 | -0.025 | -0.013 | 17.660 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ILE | 0 | 0.007 | -0.001 | 18.301 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ALA | 0 | -0.047 | -0.019 | 19.190 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ARG | 1 | 0.960 | 0.976 | 20.970 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ALA | 0 | 0.008 | -0.009 | 23.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | GLY | 0 | 0.054 | 0.045 | 20.199 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | PHE | 0 | -0.062 | -0.041 | 21.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | PHE | 0 | 0.027 | 0.007 | 21.143 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | GLN | 0 | -0.001 | 0.018 | 23.057 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | SER | 0 | -0.022 | -0.006 | 24.672 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ASP | -1 | -0.959 | -0.974 | 26.508 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.007 | -0.008 | 25.856 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | ASP | -1 | -0.897 | -0.938 | 28.026 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | GLU | -1 | -0.972 | -0.986 | 29.656 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ALA | 0 | -0.035 | 0.001 | 24.716 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ASN | 0 | 0.000 | -0.031 | 24.750 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ILE | 0 | 0.003 | -0.005 | 18.535 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | LEU | 0 | -0.035 | 0.014 | 18.827 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ARG | 1 | 0.903 | 0.932 | 13.821 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | LEU | 0 | 0.008 | 0.006 | 13.355 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | HIS | 0 | -0.028 | -0.013 | 9.596 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ILE | 0 | 0.044 | 0.010 | 9.092 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | PRO | 0 | -0.008 | 0.006 | 8.092 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | MET | 0 | -0.008 | -0.003 | 2.401 | -0.778 | -0.837 | 1.954 | -0.413 | -1.483 | -0.004 |
207 | A | 207 | LYS | 1 | 0.925 | 0.971 | 7.398 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | TYR | 0 | 0.001 | 0.000 | 10.025 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | GLY | 0 | 0.033 | 0.044 | 10.940 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | VAL | 0 | -0.020 | -0.007 | 12.181 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | TYR | 0 | -0.039 | -0.017 | 12.096 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | PRO | 0 | 0.011 | 0.018 | 13.273 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | MET | 0 | -0.023 | -0.018 | 16.483 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ILE | 0 | -0.023 | -0.013 | 17.305 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | SER | 0 | -0.059 | -0.019 | 21.399 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | GLY | 0 | 0.060 | 0.009 | 25.043 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | HIS | 0 | -0.040 | -0.020 | 27.499 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | LYS | 1 | 0.928 | 0.970 | 31.103 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ASN | 0 | 0.096 | 0.048 | 30.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | ARG | 1 | 0.893 | 0.939 | 28.873 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | PHE | 0 | 0.036 | 0.004 | 21.894 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ALA | 0 | -0.040 | -0.025 | 24.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ILE | 0 | -0.019 | -0.006 | 17.889 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | LYS | 1 | 0.968 | 0.987 | 20.798 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | PHE | 0 | 0.016 | 0.003 | 14.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | MET | 0 | -0.005 | 0.002 | 17.564 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | ALA | 0 | 0.056 | 0.024 | 16.572 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | PHE | 0 | -0.045 | -0.048 | 13.798 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | GLU | -1 | -0.987 | -0.984 | 15.790 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ASN | 0 | 0.039 | 0.012 | 17.929 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | GLY | 0 | -0.008 | 0.015 | 19.685 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | GLN | 0 | 0.038 | 0.016 | 20.962 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | ALA | 0 | -0.057 | -0.033 | 21.143 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | CYS | 0 | 0.016 | 0.002 | 18.732 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | SER | 0 | -0.029 | -0.005 | 20.666 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | GLN | 0 | 0.032 | 0.018 | 17.242 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ASP | -1 | -0.833 | -0.917 | 20.690 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | VAL | 0 | -0.064 | -0.033 | 14.782 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | GLU | -1 | -0.932 | -0.955 | 15.715 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | PHE | 0 | -0.055 | -0.051 | 13.359 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | GLU | -1 | -0.923 | -0.948 | 13.066 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.008 | -0.012 | 14.319 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | ALA | 0 | 0.001 | 0.019 | 16.737 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | VAL | 0 | 0.019 | -0.008 | 18.164 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | CYS | 0 | 0.044 | 0.059 | 19.946 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |