![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6NQ4Z
Calculation Name: 3D7L-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3D7L
Chain ID: A
UniProt ID: Q92AH8
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 202 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2101964.992035 |
---|---|
FMO2-HF: Nuclear repulsion | 2027369.716316 |
FMO2-HF: Total energy | -74595.275719 |
FMO2-MP2: Total energy | -74812.810399 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031152/ligand_interaction/ligand_F031152.png)
Ligand Interaction
![ligand interaction](./Kdata/F031152/ligand_interaction/ligand_interaction_F031152.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. |
-4.101 | 0.298 | -0.114 | -1.622 | -2.663 | -0.006 |
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 | 0 | ALA | 0 | 0.006 | 0.033 | 3.600 | -3.031 | 1.019 | -0.121 | -1.545 | -2.384 | -0.006 |
4 | A | 1 | MET | 0 | 0.023 | 0.014 | 5.545 | -0.967 | -0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 2 | LYS | 1 | 0.867 | 0.921 | 3.332 | 1.095 | 1.444 | 0.007 | -0.077 | -0.279 | 0.000 |
6 | A | 3 | ILE | 0 | -0.009 | -0.011 | 7.944 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 4 | LEU | 0 | 0.036 | 0.027 | 11.674 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 5 | LEU | 0 | -0.042 | -0.023 | 13.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 6 | ILE | 0 | 0.051 | 0.014 | 17.035 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 7 | GLY | 0 | -0.008 | -0.022 | 19.830 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 8 | ALA | 0 | -0.010 | -0.007 | 19.394 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 9 | SER | 0 | 0.003 | 0.006 | 21.525 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 10 | GLY | 0 | -0.012 | 0.007 | 24.403 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 11 | THR | 0 | 0.025 | -0.003 | 26.349 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 12 | LEU | 0 | 0.032 | 0.018 | 25.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 13 | GLY | 0 | 0.041 | 0.016 | 23.035 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 14 | SER | 0 | 0.029 | 0.022 | 22.206 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 15 | ALA | 0 | -0.019 | -0.010 | 23.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 16 | VAL | 0 | -0.013 | -0.019 | 19.692 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 17 | LYS | 1 | 0.853 | 0.909 | 17.236 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 18 | GLU | -1 | -0.842 | -0.895 | 18.522 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 19 | ARG | 1 | 0.788 | 0.873 | 20.183 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 20 | LEU | 0 | 0.006 | -0.005 | 15.766 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 21 | GLU | -1 | -0.800 | -0.877 | 14.660 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 22 | LYS | 1 | 0.736 | 0.854 | 14.646 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 23 | LYS | 1 | 0.792 | 0.882 | 13.663 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 24 | ALA | 0 | -0.005 | 0.015 | 10.410 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 25 | GLU | -1 | -0.810 | -0.876 | 5.835 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 26 | VAL | 0 | -0.059 | -0.039 | 9.636 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 27 | ILE | 0 | 0.024 | 0.026 | 8.598 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 28 | THR | 0 | -0.061 | -0.073 | 12.994 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 29 | ALA | 0 | 0.059 | 0.025 | 16.756 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 30 | GLY | 0 | 0.031 | 0.011 | 18.883 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 31 | ARG | 1 | 0.814 | 0.912 | 22.683 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 32 | HIS | 0 | 0.003 | -0.014 | 25.633 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 33 | SER | 0 | -0.010 | -0.001 | 23.524 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 34 | GLY | 0 | 0.016 | 0.009 | 19.680 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 35 | ASP | -1 | -0.840 | -0.873 | 14.647 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 36 | VAL | 0 | -0.010 | -0.004 | 15.253 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 37 | THR | 0 | -0.021 | -0.011 | 18.026 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 38 | VAL | 0 | -0.012 | -0.015 | 20.618 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 39 | ASP | -1 | -0.816 | -0.892 | 22.656 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 40 | ILE | 0 | 0.016 | -0.009 | 23.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 41 | THR | 0 | -0.033 | -0.015 | 25.671 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 42 | ASN | 0 | -0.021 | -0.011 | 27.451 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 43 | ILE | 0 | 0.070 | 0.020 | 25.353 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 44 | ASP | -1 | -0.837 | -0.911 | 24.148 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 45 | SER | 0 | -0.010 | 0.002 | 23.318 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 46 | ILE | 0 | -0.037 | -0.010 | 20.372 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 47 | LYS | 1 | 0.958 | 0.975 | 19.554 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 48 | LYS | 1 | 0.907 | 0.952 | 18.841 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 49 | MET | 0 | 0.004 | 0.027 | 16.683 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 50 | TYR | 0 | -0.043 | -0.065 | 14.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 51 | GLU | -1 | -0.969 | -0.969 | 13.774 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 52 | GLN | 0 | -0.068 | -0.040 | 14.120 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 53 | VAL | 0 | -0.046 | -0.013 | 10.656 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 54 | GLY | 0 | 0.009 | 0.024 | 9.490 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 55 | LYS | 1 | 0.845 | 0.907 | 7.303 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 56 | VAL | 0 | -0.023 | -0.007 | 6.915 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 57 | ASP | -1 | -0.781 | -0.877 | 6.926 | -2.276 | -2.276 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 58 | ALA | 0 | -0.025 | -0.015 | 9.634 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 59 | ILE | 0 | 0.001 | 0.024 | 12.858 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 60 | VAL | 0 | -0.025 | -0.026 | 15.382 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 61 | SER | 0 | -0.010 | -0.011 | 18.279 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 62 | ALA | 0 | -0.001 | 0.012 | 21.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 63 | THR | 0 | -0.045 | -0.034 | 23.452 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 64 | GLY | 0 | 0.030 | 0.020 | 25.912 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 65 | SER | 0 | -0.054 | -0.031 | 28.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 66 | ALA | 0 | 0.029 | -0.015 | 32.293 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 67 | THR | 0 | -0.014 | -0.009 | 35.595 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 68 | PHE | 0 | -0.011 | 0.007 | 37.307 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 69 | SER | 0 | 0.040 | 0.007 | 41.524 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 70 | PRO | 0 | 0.020 | 0.033 | 44.987 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 71 | LEU | 0 | 0.048 | 0.013 | 46.625 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 72 | THR | 0 | 0.003 | -0.008 | 48.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 73 | GLU | -1 | -0.922 | -0.964 | 48.702 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 74 | LEU | 0 | -0.085 | -0.033 | 42.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 75 | THR | 0 | 0.007 | -0.016 | 46.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 76 | PRO | 0 | 0.041 | 0.005 | 44.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 77 | GLU | -1 | -0.829 | -0.899 | 42.532 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 78 | LYS | 1 | 0.874 | 0.945 | 41.452 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 79 | ASN | 0 | 0.037 | 0.013 | 40.186 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 80 | ALA | 0 | 0.019 | 0.010 | 38.404 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 81 | VAL | 0 | 0.013 | 0.021 | 36.036 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 82 | THR | 0 | 0.024 | -0.003 | 34.756 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 83 | ILE | 0 | -0.027 | -0.005 | 33.534 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 84 | SER | 0 | -0.025 | -0.005 | 32.423 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 85 | SER | 0 | 0.017 | 0.014 | 29.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 86 | LYS | 1 | 0.796 | 0.904 | 29.184 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 87 | LEU | 0 | 0.000 | 0.016 | 29.398 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 88 | GLY | 0 | 0.036 | 0.004 | 29.084 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 89 | GLY | 0 | 0.034 | 0.022 | 27.051 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 90 | GLN | 0 | -0.019 | -0.018 | 24.544 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 91 | ILE | 0 | 0.017 | 0.013 | 23.996 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 92 | ASN | 0 | 0.000 | -0.012 | 24.523 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 93 | LEU | 0 | -0.016 | 0.007 | 19.840 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 94 | VAL | 0 | 0.007 | 0.022 | 19.708 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 95 | LEU | 0 | -0.022 | -0.020 | 20.538 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 96 | LEU | 0 | -0.053 | -0.033 | 20.805 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 97 | GLY | 0 | 0.042 | 0.027 | 16.911 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 98 | ILE | 0 | 0.003 | 0.003 | 15.622 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 99 | ASP | -1 | -0.899 | -0.946 | 15.315 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 100 | SER | 0 | -0.051 | -0.018 | 12.446 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 101 | LEU | 0 | -0.014 | 0.014 | 11.144 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 102 | ASN | 0 | -0.033 | -0.034 | 5.811 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 103 | ASP | -1 | -0.835 | -0.929 | 10.084 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 104 | LYS | 1 | 0.834 | 0.915 | 11.811 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 105 | GLY | 0 | 0.062 | 0.056 | 12.696 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 106 | SER | 0 | -0.062 | -0.038 | 13.322 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 107 | PHE | 0 | 0.091 | 0.042 | 15.570 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 108 | THR | 0 | -0.036 | -0.008 | 18.392 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 109 | LEU | 0 | 0.020 | 0.019 | 20.771 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 110 | THR | 0 | 0.026 | -0.013 | 23.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 111 | THR | 0 | -0.019 | -0.015 | 26.676 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 112 | GLY | 0 | 0.026 | 0.000 | 30.298 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 113 | ILE | 0 | 0.057 | 0.025 | 33.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 114 | MET | 0 | -0.004 | 0.024 | 36.415 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 115 | MET | 0 | -0.092 | -0.042 | 33.138 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 116 | GLU | -1 | -0.935 | -0.962 | 37.968 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 117 | ASP | -1 | -0.908 | -0.949 | 39.900 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 118 | PRO | 0 | -0.058 | -0.027 | 42.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 119 | ILE | 0 | 0.065 | 0.041 | 41.389 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 120 | VAL | 0 | 0.024 | -0.009 | 44.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 121 | GLN | 0 | -0.017 | -0.019 | 44.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 122 | GLY | 0 | 0.062 | 0.036 | 41.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 123 | ALA | 0 | -0.006 | -0.005 | 40.677 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 124 | SER | 0 | 0.019 | 0.009 | 39.385 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 125 | ALA | 0 | 0.036 | 0.001 | 36.413 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 126 | ALA | 0 | 0.014 | 0.022 | 36.016 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 127 | MET | 0 | -0.012 | 0.003 | 37.072 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 128 | ALA | 0 | -0.003 | -0.011 | 32.904 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 129 | ASN | 0 | -0.007 | 0.007 | 32.340 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 130 | GLY | 0 | 0.089 | 0.050 | 32.789 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 131 | ALA | 0 | -0.021 | -0.011 | 33.241 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 132 | VAL | 0 | 0.003 | 0.003 | 27.346 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 133 | THR | 0 | -0.014 | -0.026 | 28.874 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 134 | ALA | 0 | -0.024 | -0.011 | 30.327 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 135 | PHE | 0 | 0.008 | -0.003 | 24.659 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 136 | ALA | 0 | 0.034 | 0.017 | 25.799 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 137 | LYS | 1 | 0.867 | 0.926 | 26.603 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 138 | SER | 0 | 0.017 | 0.007 | 28.991 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 139 | ALA | 0 | 0.032 | 0.010 | 24.715 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 140 | ALA | 0 | -0.027 | -0.009 | 24.024 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 141 | ILE | 0 | -0.083 | -0.036 | 24.650 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 142 | GLU | -1 | -0.948 | -0.971 | 25.692 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 143 | MET | 0 | -0.053 | 0.003 | 20.182 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 144 | PRO | 0 | 0.016 | 0.015 | 18.577 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 145 | ARG | 1 | 0.834 | 0.877 | 12.785 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 146 | GLY | 0 | -0.041 | -0.018 | 16.051 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 147 | ILE | 0 | -0.015 | 0.011 | 14.862 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 148 | ARG | 1 | 0.812 | 0.911 | 16.621 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 149 | ILE | 0 | 0.018 | 0.005 | 18.955 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 150 | ASN | 0 | -0.044 | -0.012 | 21.532 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 151 | THR | 0 | 0.013 | 0.009 | 23.515 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 152 | VAL | 0 | -0.002 | 0.006 | 24.493 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 153 | SER | 0 | 0.014 | 0.004 | 27.209 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 154 | PRO | 0 | -0.015 | -0.003 | 29.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 155 | ASN | 0 | 0.102 | 0.037 | 31.948 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 156 | VAL | 0 | 0.005 | 0.005 | 34.248 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 157 | LEU | 0 | -0.026 | -0.025 | 30.602 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 158 | GLU | -1 | -0.846 | -0.944 | 34.854 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 159 | GLU | -1 | -0.809 | -0.913 | 32.049 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 160 | SER | 0 | -0.087 | -0.058 | 34.378 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 161 | TRP | 0 | 0.042 | 0.025 | 36.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 162 | ASP | -1 | -0.862 | -0.933 | 40.038 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 163 | LYS | 1 | 0.830 | 0.926 | 36.195 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 164 | LEU | 0 | -0.060 | -0.050 | 36.713 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 165 | GLU | -1 | -0.872 | -0.915 | 41.237 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 166 | PRO | 0 | 0.043 | 0.022 | 43.966 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 167 | PHE | 0 | -0.086 | -0.040 | 42.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 168 | PHE | 0 | -0.094 | -0.059 | 38.729 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 169 | GLU | -1 | -0.874 | -0.930 | 43.948 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 170 | GLY | 0 | -0.013 | -0.008 | 47.217 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 171 | PHE | 0 | -0.045 | -0.019 | 40.849 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 172 | LEU | 0 | -0.023 | -0.014 | 41.044 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 173 | PRO | 0 | -0.030 | 0.001 | 38.012 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 174 | VAL | 0 | -0.042 | -0.023 | 33.291 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 175 | PRO | 0 | 0.043 | 0.036 | 32.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 176 | ALA | 0 | 0.035 | -0.002 | 28.850 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 177 | ALA | 0 | 0.020 | 0.004 | 27.348 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 178 | LYS | 1 | 0.903 | 0.955 | 27.597 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 179 | VAL | 0 | 0.036 | 0.011 | 27.328 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 180 | ALA | 0 | 0.021 | 0.014 | 23.871 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 181 | ARG | 1 | 0.933 | 0.969 | 23.340 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 182 | ALA | 0 | -0.009 | 0.009 | 24.078 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 183 | PHE | 0 | 0.054 | 0.012 | 20.876 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 184 | GLU | -1 | -0.777 | -0.850 | 19.474 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 185 | LYS | 1 | 0.840 | 0.923 | 19.792 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 186 | SER | 0 | -0.039 | -0.019 | 20.398 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 187 | VAL | 0 | 0.041 | 0.020 | 14.639 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 188 | PHE | 0 | 0.003 | -0.019 | 13.771 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 189 | GLY | 0 | -0.021 | 0.017 | 17.489 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 190 | ALA | 0 | 0.011 | -0.011 | 18.875 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 191 | GLN | 0 | -0.038 | -0.023 | 20.899 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 192 | THR | 0 | 0.060 | 0.020 | 22.232 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 193 | GLY | 0 | 0.075 | 0.045 | 24.031 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 194 | GLU | -1 | -0.921 | -0.939 | 26.076 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 195 | SER | 0 | -0.008 | -0.010 | 27.098 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 196 | TYR | 0 | -0.018 | -0.030 | 23.719 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 197 | GLN | 0 | -0.005 | 0.004 | 29.111 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 198 | VAL | 0 | -0.068 | -0.034 | 29.356 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 199 | TYR | 0 | 0.054 | 0.036 | 32.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |