![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QYNJY
Calculation Name: 4E2U-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4E2U
Chain ID: A
UniProt ID: O58001
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 168 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1799278.809746 |
---|---|
FMO2-HF: Nuclear repulsion | 1732666.96649 |
FMO2-HF: Total energy | -66611.843256 |
FMO2-MP2: Total energy | -66808.220409 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026214/ligand_interaction/ligand_F026214.png)
Ligand Interaction
![ligand interaction](./Kdata/F026214/ligand_interaction/ligand_interaction_F026214.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:-4:SER)
Summations of interaction energy for
fragment #1(A:-4: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. |
-9.858 | -6.957 | 2.948 | -3.19 | -2.659 | 0.003 |
Interaction energy analysis for fragmet #1(A:-4: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 | -2 | HIS | 0 | 0.034 | -0.003 | 3.805 | 0.090 | 2.897 | -0.022 | -1.449 | -1.336 | 0.004 |
4 | A | -1 | MET | 0 | -0.054 | 0.009 | 6.143 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1 | ALA | 0 | -0.015 | -0.022 | 8.349 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 2 | PHE | 0 | -0.002 | -0.007 | 10.681 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 3 | ALA | 0 | 0.030 | 0.011 | 14.506 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 4 | ARG | 1 | 0.906 | 0.957 | 17.302 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 5 | ASP | -1 | -0.849 | -0.914 | 19.630 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 6 | THR | 0 | -0.063 | -0.033 | 18.118 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 7 | GLU | -1 | -0.896 | -0.946 | 20.689 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 8 | VAL | 0 | -0.046 | -0.035 | 18.932 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 9 | TYR | 0 | -0.021 | -0.046 | 22.091 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 10 | TYR | 0 | -0.068 | -0.067 | 22.153 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 11 | GLU | -1 | -0.769 | -0.833 | 24.140 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 12 | ASN | 0 | 0.029 | 0.030 | 25.457 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 13 | ASP | -1 | -0.871 | -0.932 | 27.275 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 14 | THR | 0 | -0.075 | -0.053 | 29.110 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 15 | VAL | 0 | -0.062 | -0.020 | 30.836 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 16 | PRO | 0 | 0.006 | 0.011 | 28.918 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 17 | HIS | 0 | 0.009 | -0.003 | 26.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 18 | MET | 0 | -0.029 | -0.021 | 26.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 19 | GLU | -1 | -0.727 | -0.803 | 24.379 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 20 | SER | 0 | 0.026 | -0.002 | 22.964 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 21 | ILE | 0 | -0.019 | -0.012 | 15.644 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 22 | GLU | -1 | -0.882 | -0.959 | 19.851 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 23 | GLU | -1 | -0.859 | -0.902 | 21.037 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 24 | MET | 0 | -0.009 | 0.011 | 20.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 25 | TYR | 0 | -0.063 | -0.084 | 15.369 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 26 | SER | 0 | -0.019 | -0.006 | 20.405 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 27 | LYS | 1 | 0.790 | 0.890 | 23.443 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 28 | TYR | 0 | 0.013 | -0.046 | 21.634 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 29 | ALA | 0 | -0.013 | 0.009 | 20.864 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 30 | SER | 0 | -0.091 | -0.047 | 22.331 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 31 | MET | 0 | -0.101 | -0.031 | 25.628 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 32 | ASN | 0 | -0.045 | -0.045 | 22.201 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 33 | GLY | 0 | 0.003 | 0.024 | 22.526 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 34 | GLU | -1 | -0.817 | -0.890 | 17.849 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 35 | LEU | 0 | -0.043 | -0.028 | 15.435 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 36 | PRO | 0 | 0.000 | -0.009 | 14.313 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 37 | PHE | 0 | -0.040 | -0.019 | 7.754 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 38 | ASP | -1 | -0.837 | -0.895 | 4.358 | -7.490 | -7.500 | -0.001 | -0.021 | 0.031 | 0.000 |
43 | A | 39 | ASN | 0 | -0.063 | -0.034 | 5.923 | 1.230 | 1.230 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 40 | GLY | 0 | 0.001 | -0.003 | 8.979 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 41 | TYR | 0 | -0.067 | -0.022 | 11.419 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 42 | ALA | 0 | 0.043 | 0.012 | 12.128 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 43 | VAL | 0 | 0.001 | 0.020 | 14.106 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 44 | PRO | 0 | 0.006 | 0.003 | 17.341 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 45 | LEU | 0 | -0.011 | 0.006 | 18.235 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 46 | ASP | -1 | -0.874 | -0.943 | 20.532 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 47 | ASN | 0 | -0.074 | -0.044 | 23.543 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 48 | VAL | 0 | 0.032 | 0.033 | 21.425 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 49 | PHE | 0 | -0.042 | -0.027 | 21.800 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 50 | VAL | 0 | 0.034 | 0.018 | 18.758 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 51 | TYR | 0 | -0.049 | -0.044 | 22.136 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 52 | THR | 0 | -0.024 | -0.014 | 18.431 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 53 | LEU | 0 | 0.026 | 0.004 | 20.349 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 54 | ASP | -1 | -0.842 | -0.912 | 20.181 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 55 | ILE | 0 | -0.018 | -0.032 | 18.879 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 56 | ALA | 0 | -0.026 | 0.002 | 22.129 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 57 | SER | 0 | -0.038 | -0.040 | 24.135 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 58 | GLY | 0 | -0.003 | -0.001 | 25.421 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 59 | GLU | -1 | -0.867 | -0.908 | 26.040 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 60 | ILE | 0 | 0.001 | 0.010 | 24.911 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 61 | LYS | 1 | 0.798 | 0.897 | 23.703 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 62 | LYS | 1 | 0.902 | 0.941 | 24.165 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 63 | THR | 0 | -0.020 | -0.038 | 19.069 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 64 | ARG | 1 | 0.922 | 0.968 | 18.458 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 65 | ALA | 0 | 0.038 | 0.017 | 17.037 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 66 | SER | 0 | -0.080 | -0.050 | 13.652 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 67 | TYR | 0 | -0.008 | -0.018 | 8.813 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 68 | ILE | 0 | 0.013 | 0.027 | 14.515 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 69 | TYR | 0 | -0.055 | -0.065 | 8.002 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 70 | ARG | 1 | 0.850 | 0.921 | 12.584 | 0.894 | 0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 71 | GLU | -1 | -0.790 | -0.885 | 7.976 | -3.849 | -3.849 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 72 | LYS | 1 | 0.881 | 0.948 | 12.138 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 73 | VAL | 0 | 0.030 | 0.022 | 10.391 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 74 | GLU | -1 | -0.849 | -0.922 | 12.888 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 75 | LYS | 1 | 0.803 | 0.893 | 13.899 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 76 | LEU | 0 | -0.016 | 0.002 | 13.317 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 77 | ILE | 0 | -0.009 | -0.003 | 14.871 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 78 | GLU | -1 | -0.791 | -0.878 | 16.655 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 79 | ILE | 0 | 0.030 | 0.011 | 17.243 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 80 | LYS | 1 | 0.823 | 0.910 | 21.040 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 81 | LEU | 0 | 0.067 | 0.030 | 23.421 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 82 | SER | 0 | 0.011 | 0.008 | 26.759 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 83 | SER | 0 | 0.003 | 0.000 | 28.924 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 84 | GLY | 0 | -0.004 | 0.002 | 29.467 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 85 | TYR | 0 | -0.005 | -0.006 | 21.992 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 86 | SER | 0 | -0.025 | -0.025 | 22.849 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 87 | LEU | 0 | 0.032 | 0.036 | 17.129 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 88 | LYS | 1 | 0.834 | 0.900 | 17.917 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 89 | VAL | 0 | 0.050 | 0.027 | 12.815 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 90 | THR | 0 | 0.036 | 0.016 | 8.562 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 91 | PRO | 0 | 0.023 | -0.006 | 10.456 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 92 | SER | 0 | -0.012 | -0.001 | 6.158 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 93 | HIS | 0 | -0.016 | 0.006 | 8.912 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 94 | PRO | 0 | -0.014 | 0.003 | 8.837 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 95 | VAL | 0 | 0.002 | -0.010 | 11.851 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 96 | LEU | 0 | 0.017 | 0.011 | 15.513 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 97 | LEU | 0 | -0.008 | -0.007 | 18.355 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 98 | PHE | 0 | 0.014 | 0.002 | 21.016 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 99 | ARG | 1 | 0.777 | 0.859 | 19.181 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 100 | ASP | -1 | -0.965 | -0.955 | 23.842 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 101 | GLY | 0 | 0.043 | 0.012 | 24.448 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 102 | LEU | 0 | -0.042 | -0.022 | 21.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 103 | GLN | 0 | 0.006 | 0.001 | 18.875 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 104 | TRP | 0 | 0.022 | 0.012 | 13.828 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 105 | VAL | 0 | -0.018 | -0.012 | 15.028 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 106 | PRO | 0 | 0.020 | 0.025 | 11.116 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 107 | ALA | 0 | 0.066 | 0.023 | 12.492 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 108 | ALA | 0 | -0.041 | -0.027 | 13.490 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 109 | GLU | -1 | -0.967 | -0.984 | 14.416 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 110 | VAL | 0 | -0.052 | -0.017 | 16.825 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 111 | LYS | 1 | 0.858 | 0.911 | 19.144 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 112 | PRO | 0 | -0.013 | -0.018 | 22.748 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 113 | GLY | 0 | 0.016 | 0.004 | 25.828 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 114 | ASP | -1 | -0.780 | -0.839 | 22.251 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 115 | VAL | 0 | 0.007 | 0.004 | 24.705 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 116 | VAL | 0 | 0.006 | -0.007 | 20.777 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 117 | VAL | 0 | 0.009 | -0.001 | 21.858 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 118 | GLY | 0 | -0.005 | -0.010 | 22.367 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 119 | VAL | 0 | -0.040 | -0.012 | 24.771 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 120 | ARG | 1 | 0.848 | 0.879 | 26.946 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | ASN | 0 | -0.045 | -0.029 | 30.091 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | GLY | 0 | 0.001 | -0.002 | 30.402 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | GLU | -1 | -0.955 | -0.953 | 30.814 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | LEU | 0 | -0.004 | -0.011 | 25.687 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | GLU | -1 | -0.805 | -0.869 | 27.646 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | PHE | 0 | -0.008 | -0.015 | 26.440 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | HIS | 0 | -0.004 | 0.000 | 25.893 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | GLU | -1 | -0.925 | -0.955 | 26.087 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | VAL | 0 | -0.039 | -0.017 | 22.598 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | SER | 0 | -0.020 | -0.005 | 25.780 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | SER | 0 | -0.023 | -0.036 | 25.879 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | VAL | 0 | 0.014 | 0.018 | 20.504 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | ARG | 1 | 0.831 | 0.906 | 21.016 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | ILE | 0 | 0.013 | 0.018 | 15.437 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | ILE | 0 | -0.051 | -0.028 | 18.645 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | ASP | -1 | -0.833 | -0.917 | 18.591 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | TYR | 0 | -0.067 | -0.049 | 16.339 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | ASN | 0 | -0.021 | -0.020 | 17.420 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | ASN | 0 | -0.019 | -0.008 | 17.007 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | TRP | 0 | 0.024 | 0.003 | 14.825 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | VAL | 0 | -0.023 | 0.017 | 11.795 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | TYR | 0 | 0.048 | 0.003 | 13.356 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | ASP | -1 | -0.741 | -0.850 | 9.829 | -1.218 | -1.218 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | LEU | 0 | 0.011 | 0.015 | 12.375 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | VAL | 0 | 0.013 | 0.017 | 9.996 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | ILE | 0 | 0.033 | 0.015 | 12.605 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | PRO | 0 | -0.030 | -0.027 | 12.884 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | GLU | -1 | -0.923 | -0.912 | 13.971 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | THR | 0 | 0.021 | -0.023 | 16.001 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | HIS | 0 | -0.076 | -0.023 | 11.109 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 161 | ASN | 0 | -0.009 | -0.007 | 13.007 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | PHE | 0 | 0.043 | 0.038 | 14.478 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | ILE | 0 | -0.031 | -0.007 | 18.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | ALA | 0 | -0.002 | 0.006 | 21.108 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | PRO | 0 | 0.045 | 0.019 | 22.658 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | ASN | 0 | -0.062 | -0.032 | 24.278 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | GLY | 0 | 0.048 | 0.025 | 25.606 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | LEU | 0 | -0.038 | -0.010 | 21.128 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | VAL | 0 | 0.000 | 0.010 | 18.534 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | LEU | 0 | -0.036 | -0.007 | 16.284 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | HIS | 1 | 0.886 | 0.936 | 10.119 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | ASN | 0 | 0.014 | -0.031 | 9.427 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | ALA | 0 | -0.026 | 0.001 | 6.657 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | GLN | 0 | 0.001 | 0.007 | 1.958 | -1.740 | -1.636 | 2.971 | -1.720 | -1.354 | -0.001 |