![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N18QQ
Calculation Name: 2EEY-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2EEY
Chain ID: A
UniProt ID: Q5L3F4
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 160 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1376292.455562 |
---|---|
FMO2-HF: Nuclear repulsion | 1314159.669155 |
FMO2-HF: Total energy | -62132.786407 |
FMO2-MP2: Total energy | -62307.580797 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019095/ligand_interaction/ligand_F019095.png)
Ligand Interaction
![ligand interaction](./Kdata/F019095/ligand_interaction/ligand_interaction_F019095.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:2:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
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. |
-3.729 | -1.668 | -0.031 | -1.13 | -0.899 | 0 |
Interaction energy analysis for fragmet #1(A:2:SER)
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 | 4 | PHE | 0 | 0.009 | 0.022 | 3.808 | 0.814 | 2.875 | -0.031 | -1.130 | -0.899 | 0.000 |
4 | A | 5 | THR | 0 | 0.010 | -0.002 | 6.870 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 6 | HIS | 0 | -0.011 | -0.013 | 8.954 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | PHE | 0 | 0.033 | 0.016 | 11.060 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | ASN | 0 | 0.000 | -0.004 | 12.494 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | GLU | -1 | -0.892 | -0.956 | 14.703 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | GLN | 0 | -0.038 | -0.018 | 16.129 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLY | 0 | 0.000 | 0.014 | 14.993 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | ARG | 1 | 0.923 | 0.952 | 16.079 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | ALA | 0 | -0.003 | 0.002 | 16.196 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | LYS | 1 | 0.950 | 0.980 | 12.665 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | MET | 0 | 0.041 | 0.027 | 15.970 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | VAL | 0 | -0.067 | -0.042 | 11.743 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | ASP | -1 | -0.790 | -0.866 | 14.855 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | ILE | 0 | -0.084 | -0.056 | 15.051 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | THR | 0 | -0.012 | -0.018 | 17.110 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | HIS | 0 | 0.018 | 0.004 | 17.375 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | LYS | 1 | 0.792 | 0.909 | 13.418 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | GLU | -1 | -0.845 | -0.908 | 17.835 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ASP | -1 | -0.882 | -0.939 | 19.962 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | THR | 0 | -0.058 | -0.054 | 19.941 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | VAL | 0 | -0.018 | -0.023 | 22.401 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ARG | 1 | 0.862 | 0.940 | 15.489 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | VAL | 0 | 0.005 | -0.003 | 20.188 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ALA | 0 | -0.022 | 0.007 | 18.543 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | VAL | 0 | 0.051 | 0.032 | 19.738 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ALA | 0 | -0.018 | 0.001 | 19.920 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | GLN | 0 | 0.022 | 0.015 | 21.244 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | THR | 0 | 0.021 | -0.009 | 22.540 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | SER | 0 | -0.027 | -0.007 | 25.144 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | VAL | 0 | 0.052 | 0.030 | 28.618 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | THR | 0 | -0.010 | 0.011 | 31.057 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | VAL | 0 | -0.023 | -0.019 | 33.484 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | SER | 0 | 0.065 | 0.037 | 37.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ARG | 1 | 0.954 | 0.942 | 40.468 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | GLU | -1 | -0.852 | -0.920 | 43.070 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ILE | 0 | 0.006 | -0.011 | 39.146 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | TYR | 0 | 0.009 | 0.004 | 39.663 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLU | -1 | -0.869 | -0.921 | 41.664 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | LYS | 1 | 0.839 | 0.915 | 45.113 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | MET | 0 | -0.024 | 0.002 | 37.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | THR | 0 | -0.073 | -0.035 | 41.892 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | SER | 0 | 0.002 | 0.014 | 44.304 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | ASN | 0 | 0.065 | 0.033 | 47.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ALA | 0 | -0.080 | -0.046 | 49.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ILE | 0 | -0.027 | -0.021 | 51.685 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | GLU | -1 | -0.908 | -0.948 | 47.620 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | LYS | 1 | 0.900 | 0.943 | 48.534 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | GLY | 0 | -0.022 | 0.006 | 46.208 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASP | -1 | -0.812 | -0.911 | 41.216 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | VAL | 0 | 0.034 | 0.002 | 37.814 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | LEU | 0 | 0.015 | 0.001 | 35.832 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ALA | 0 | -0.003 | 0.012 | 36.750 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | VAL | 0 | -0.008 | -0.006 | 37.833 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ALA | 0 | 0.025 | 0.000 | 33.638 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | GLN | 0 | 0.007 | 0.007 | 33.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | VAL | 0 | -0.018 | -0.011 | 33.125 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ALA | 0 | 0.013 | 0.005 | 33.028 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | GLY | 0 | 0.035 | 0.013 | 29.475 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | VAL | 0 | -0.010 | -0.015 | 28.799 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | MET | 0 | -0.082 | -0.055 | 29.931 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ALA | 0 | 0.024 | 0.017 | 27.433 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | ALA | 0 | 0.016 | 0.012 | 25.351 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LYS | 1 | 0.903 | 0.945 | 25.535 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | LYS | 1 | 0.974 | 1.007 | 27.811 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | THR | 0 | 0.024 | 0.009 | 21.053 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | ALA | 0 | -0.018 | -0.019 | 22.582 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | ASP | -1 | -0.921 | -0.948 | 23.636 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | LEU | 0 | -0.067 | -0.032 | 24.253 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ILE | 0 | -0.025 | -0.014 | 18.001 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | PRO | 0 | 0.014 | -0.004 | 19.540 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | MET | 0 | -0.045 | -0.018 | 16.278 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | CYS | 0 | -0.027 | 0.009 | 17.603 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | HIS | 0 | 0.011 | -0.017 | 15.869 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | PRO | 0 | 0.026 | 0.025 | 20.584 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | LEU | 0 | -0.001 | -0.011 | 20.128 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | MET | 0 | -0.004 | -0.004 | 24.585 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | LEU | 0 | -0.041 | -0.018 | 23.883 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | LYS | 1 | 0.927 | 0.952 | 27.102 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | GLY | 0 | -0.005 | -0.001 | 27.999 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | VAL | 0 | -0.041 | -0.021 | 27.044 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ASP | -1 | -0.871 | -0.923 | 28.415 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | ILE | 0 | -0.053 | -0.030 | 28.528 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | ALA | 0 | 0.029 | 0.031 | 29.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | PHE | 0 | 0.028 | -0.006 | 30.752 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ALA | 0 | 0.012 | 0.004 | 32.420 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | TRP | 0 | 0.018 | 0.013 | 33.510 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | GLU | -1 | -0.956 | -0.982 | 30.991 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ASN | 0 | 0.046 | 0.009 | 34.826 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | ASP | -1 | -0.940 | -0.942 | 30.291 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | GLY | 0 | -0.020 | -0.027 | 33.191 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | GLU | -1 | -0.958 | -0.990 | 36.121 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | ALA | 0 | -0.021 | 0.002 | 35.977 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | HIS | 0 | 0.010 | 0.014 | 36.622 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LYS | 1 | 0.942 | 0.964 | 28.035 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LEU | 0 | -0.002 | 0.007 | 32.907 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | VAL | 0 | 0.007 | -0.002 | 27.891 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ILE | 0 | -0.005 | -0.009 | 27.872 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | THR | 0 | -0.001 | -0.011 | 25.108 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ALA | 0 | 0.014 | 0.021 | 24.595 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | THR | 0 | -0.025 | -0.018 | 23.954 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | VAL | 0 | 0.012 | 0.017 | 22.655 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LYS | 1 | 0.949 | 0.965 | 23.186 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | THR | 0 | 0.060 | 0.019 | 21.964 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | LYS | 1 | 0.860 | 0.951 | 24.151 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLY | 0 | 0.064 | 0.038 | 22.372 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | SER | 0 | 0.076 | 0.059 | 18.282 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | THR | 0 | -0.046 | -0.032 | 16.063 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLY | 0 | -0.039 | -0.008 | 15.529 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | VAL | 0 | 0.048 | 0.024 | 16.750 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | GLU | -1 | -0.859 | -0.962 | 13.253 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | MET | 0 | 0.023 | 0.011 | 15.857 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | GLU | -1 | -0.835 | -0.913 | 18.162 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ALA | 0 | -0.025 | -0.012 | 20.127 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | LEU | 0 | -0.002 | -0.021 | 16.026 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | THR | 0 | -0.009 | 0.002 | 20.637 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ALA | 0 | -0.011 | 0.005 | 22.997 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ALA | 0 | 0.009 | -0.006 | 23.579 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | SER | 0 | -0.018 | -0.022 | 22.771 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | VAL | 0 | 0.017 | 0.005 | 25.486 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | CYS | 0 | -0.033 | 0.018 | 28.391 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | ALA | 0 | 0.040 | 0.007 | 28.207 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | LEU | 0 | -0.012 | -0.015 | 27.802 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | THR | 0 | -0.014 | 0.004 | 31.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | VAL | 0 | 0.003 | 0.009 | 33.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | TYR | 0 | -0.014 | -0.019 | 33.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | ASP | -1 | -0.957 | -0.996 | 35.246 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | MET | 0 | -0.010 | -0.006 | 37.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | CYS | 0 | 0.006 | 0.007 | 38.708 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | LYS | 1 | 0.965 | 0.998 | 38.044 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ALA | 0 | -0.083 | -0.035 | 40.100 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | LEU | 0 | -0.023 | -0.012 | 42.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | ASP | -1 | -0.848 | -0.924 | 39.776 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LYS | 1 | 0.836 | 0.889 | 38.500 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | GLY | 0 | 0.004 | 0.018 | 36.785 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | MET | 0 | -0.063 | 0.009 | 34.514 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | VAL | 0 | 0.017 | 0.013 | 29.183 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | ILE | 0 | -0.010 | -0.003 | 26.511 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | GLY | 0 | -0.070 | -0.015 | 24.972 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | PRO | 0 | 0.007 | -0.015 | 21.554 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | THR | 0 | 0.047 | 0.027 | 20.470 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | TYR | 0 | -0.112 | -0.057 | 17.564 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | LEU | 0 | 0.015 | 0.008 | 13.892 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | VAL | 0 | -0.003 | -0.015 | 17.242 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | GLU | -1 | -0.902 | -0.972 | 17.099 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | LYS | 1 | 0.891 | 0.957 | 11.885 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | THR | 0 | 0.025 | 0.011 | 16.741 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLY | 0 | 0.100 | 0.048 | 18.048 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLY | 0 | -0.063 | -0.061 | 14.914 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | LYS | 1 | 1.035 | 1.015 | 6.549 | -3.464 | -3.464 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | SER | 0 | -0.044 | -0.001 | 9.020 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | GLY | 0 | 0.056 | 0.025 | 10.749 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | HIS | 0 | -0.107 | -0.049 | 14.161 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | TYR | 0 | -0.030 | -0.003 | 11.876 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ARG | 1 | 1.027 | 0.989 | 14.461 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | ARG | 1 | 0.884 | 0.969 | 15.395 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | LYS | 1 | 0.960 | 0.984 | 13.540 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | THR | 0 | 0.048 | 0.026 | 18.808 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |