![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1N4LZ
Calculation Name: 1YBF-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1YBF
Chain ID: A
UniProt ID: Q7MVU1
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 | 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 | 246 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3226626.496024 |
---|---|
FMO2-HF: Nuclear repulsion | 3129946.770038 |
FMO2-HF: Total energy | -96679.725986 |
FMO2-MP2: Total energy | -96961.551501 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032863/ligand_interaction/ligand_F032863.png)
Ligand Interaction
![ligand interaction](./Kdata/F032863/ligand_interaction/ligand_interaction_F032863.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:5:THR)
Summations of interaction energy for
fragment #1(A:5:THR)
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. |
-55.051 | -57.931 | 33.642 | -16.795 | -13.966 | -0.087 |
Interaction energy analysis for fragmet #1(A:5:THR)
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 | 7 | GLN | 0 | -0.084 | -0.051 | 2.961 | -3.288 | -0.162 | 0.259 | -1.387 | -1.998 | 0.009 |
4 | A | 8 | GLU | -1 | -0.782 | -0.860 | 1.688 | -53.916 | -60.963 | 33.352 | -15.110 | -11.195 | -0.097 |
5 | A | 9 | ILE | 0 | -0.026 | -0.015 | 3.172 | -0.019 | 0.907 | 0.032 | -0.290 | -0.668 | 0.001 |
6 | A | 10 | VAL | 0 | -0.018 | -0.020 | 5.362 | 0.311 | 0.426 | -0.001 | -0.008 | -0.105 | 0.000 |
7 | A | 11 | GLU | -1 | -0.851 | -0.919 | 6.461 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | ASN | 0 | -0.039 | -0.002 | 8.242 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | TRP | 0 | 0.007 | -0.024 | 8.519 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | LEU | 0 | 0.064 | 0.041 | 11.610 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | PRO | 0 | -0.034 | 0.001 | 12.755 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | ARG | 1 | 0.805 | 0.903 | 12.316 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | TYR | 0 | -0.030 | -0.011 | 13.562 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | THR | 0 | 0.012 | 0.014 | 17.766 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | GLN | 0 | -0.016 | -0.021 | 18.680 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ARG | 0 | 0.065 | 0.066 | 19.318 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | GLN | 0 | -0.009 | -0.014 | 16.073 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LEU | 0 | -0.004 | -0.022 | 10.428 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | ILE | 0 | -0.055 | -0.039 | 15.032 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | ASP | -1 | -0.843 | -0.896 | 17.870 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | PHE | 0 | -0.022 | -0.005 | 16.174 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | GLU | -1 | -0.881 | -0.924 | 19.948 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | PRO | 0 | -0.075 | -0.053 | 20.032 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | TYR | 0 | -0.033 | -0.023 | 21.106 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ILE | 0 | 0.048 | 0.016 | 19.179 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | LEU | 0 | 0.040 | 0.023 | 22.674 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | LEU | 0 | -0.001 | 0.003 | 20.593 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | THR | 0 | 0.002 | -0.013 | 25.010 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | ASN | 0 | -0.077 | -0.025 | 26.634 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | PHE | 0 | 0.002 | 0.012 | 28.105 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | SER | 0 | 0.029 | -0.049 | 30.919 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | HIS | 0 | 0.037 | 0.026 | 31.865 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | TYR | 0 | -0.021 | -0.030 | 32.031 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | LEU | 0 | -0.009 | -0.003 | 27.769 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | HIS | 0 | 0.012 | 0.005 | 31.281 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | VAL | 0 | 0.017 | -0.001 | 34.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | PHE | 0 | -0.019 | -0.013 | 29.805 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | ALA | 0 | 0.003 | -0.007 | 31.579 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | GLU | -1 | -0.971 | -0.974 | 33.272 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | HIS | 0 | -0.066 | -0.032 | 37.024 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | TYR | 0 | -0.027 | -0.025 | 32.445 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | GLY | 0 | -0.004 | 0.027 | 35.778 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | VAL | 0 | -0.008 | -0.013 | 29.388 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | PRO | 0 | -0.067 | -0.025 | 29.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | ILE | 0 | 0.056 | 0.029 | 28.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | VAL | 0 | -0.010 | 0.001 | 23.187 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | GLY | 0 | 0.045 | 0.000 | 23.912 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | GLU | -1 | -0.937 | -0.956 | 24.864 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | HIS | 0 | -0.084 | -0.029 | 27.113 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | THR | 0 | -0.044 | -0.029 | 21.759 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | SER | 0 | -0.029 | -0.028 | 20.207 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | MET | 0 | -0.097 | -0.040 | 18.641 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | PRO | 0 | 0.023 | 0.051 | 22.333 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ASN | 0 | 0.033 | -0.016 | 22.525 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ALA | 0 | -0.019 | -0.016 | 24.998 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | SER | 0 | -0.066 | -0.043 | 24.645 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | ALA | 0 | -0.011 | -0.009 | 26.708 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | GLU | -1 | -0.895 | -0.935 | 29.844 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | GLY | 0 | -0.022 | 0.006 | 26.867 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | VAL | 0 | -0.020 | -0.031 | 25.587 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | THR | 0 | 0.061 | 0.004 | 21.877 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | LEU | 0 | -0.026 | -0.006 | 24.826 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | ILE | 0 | 0.001 | -0.003 | 19.386 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | ASN | 0 | 0.024 | 0.015 | 23.660 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | PHE | 0 | -0.014 | -0.020 | 21.351 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLY | 0 | 0.077 | 0.041 | 22.882 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | MET | 0 | -0.069 | -0.044 | 24.646 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | GLY | 0 | -0.017 | -0.010 | 24.671 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | SER | 0 | 0.059 | 0.034 | 22.966 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | ALA | 0 | 0.049 | 0.016 | 19.612 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | ASN | 0 | -0.027 | -0.014 | 18.556 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | ALA | 0 | 0.002 | 0.003 | 19.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | ALA | 0 | 0.024 | 0.009 | 16.411 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | THR | 0 | -0.025 | -0.020 | 14.424 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | ILE | 0 | 0.024 | 0.008 | 14.596 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | MET | 0 | -0.019 | 0.009 | 15.582 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | ASP | -1 | -0.750 | -0.823 | 11.113 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | LEU | 0 | -0.023 | -0.008 | 10.766 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | LEU | 0 | -0.033 | -0.022 | 11.878 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | TRP | 0 | -0.007 | -0.011 | 5.958 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | ALA | 0 | -0.024 | -0.023 | 9.387 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ILE | 0 | 0.008 | 0.001 | 10.318 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | HIS | 1 | 0.778 | 0.925 | 9.343 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | PRO | 0 | 0.030 | 0.026 | 14.353 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | LYS | 1 | 0.902 | 0.946 | 18.033 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | ALA | 0 | -0.017 | -0.013 | 20.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | VAL | 0 | 0.001 | 0.015 | 19.292 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | ILE | 0 | -0.012 | 0.002 | 22.661 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | PHE | 0 | -0.007 | -0.011 | 25.215 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | LEU | 0 | 0.019 | 0.020 | 26.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLY | 0 | 0.067 | 0.032 | 29.840 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | LYS | 1 | 0.839 | 0.942 | 31.551 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | CYS | 0 | -0.059 | -0.038 | 33.255 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | GLY | 0 | -0.052 | -0.060 | 35.496 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | GLY | 0 | 0.025 | 0.022 | 38.168 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | LEU | 0 | -0.007 | -0.006 | 37.577 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | LYS | 1 | 0.864 | 0.937 | 40.404 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | LEU | 0 | -0.036 | -0.016 | 39.509 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | GLU | -1 | -0.921 | -0.952 | 42.870 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ASN | 0 | -0.063 | -0.038 | 44.781 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | ALA | 0 | -0.013 | 0.006 | 43.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | LEU | 0 | -0.013 | -0.007 | 43.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | GLY | 0 | 0.028 | 0.022 | 42.444 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | ASP | -1 | -0.830 | -0.895 | 41.638 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | TYR | 0 | 0.011 | -0.040 | 36.731 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | LEU | 0 | -0.055 | -0.034 | 35.177 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | LEU | 0 | -0.014 | 0.003 | 32.450 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | PRO | 0 | -0.018 | -0.017 | 30.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ILE | 0 | -0.009 | -0.023 | 31.006 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ALA | 0 | -0.014 | -0.024 | 29.046 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ALA | 0 | -0.030 | -0.007 | 27.220 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | ILE | 0 | -0.041 | -0.019 | 28.401 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | ARG | 1 | 0.830 | 0.874 | 21.883 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | GLY | 0 | 0.017 | 0.034 | 27.179 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | GLU | -1 | -0.780 | -0.866 | 22.921 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | GLY | 0 | -0.034 | 0.010 | 23.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | THR | 0 | 0.023 | -0.008 | 18.409 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | SER | 0 | -0.035 | -0.055 | 18.703 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | ASN | 0 | -0.027 | -0.020 | 19.250 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ASP | -1 | -0.951 | -0.950 | 15.844 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | TYR | 0 | -0.139 | -0.112 | 12.895 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | LEU | 0 | -0.047 | -0.032 | 16.251 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | PRO | 0 | 0.025 | 0.027 | 19.081 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | GLU | -1 | -0.841 | -0.907 | 22.049 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | GLU | -1 | -0.946 | -0.980 | 25.038 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | VAL | 0 | -0.063 | -0.014 | 21.915 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | PRO | 0 | 0.021 | 0.019 | 24.570 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | SER | 0 | -0.002 | -0.009 | 23.752 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | LEU | 0 | 0.020 | -0.013 | 24.309 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | PRO | 0 | -0.011 | 0.020 | 24.126 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | SER | 0 | 0.017 | 0.001 | 22.966 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | PHE | 0 | 0.034 | 0.003 | 24.990 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | SER | 0 | 0.015 | 0.016 | 25.871 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | VAL | 0 | 0.056 | 0.025 | 24.734 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | LEU | 0 | -0.003 | 0.008 | 28.097 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | ARG | 1 | 0.949 | 0.969 | 30.500 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | ALA | 0 | 0.008 | 0.015 | 30.498 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | ILE | 0 | 0.060 | 0.016 | 28.996 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | SER | 0 | -0.031 | -0.007 | 33.140 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | SER | 0 | -0.011 | -0.020 | 35.704 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ALA | 0 | -0.015 | -0.014 | 35.158 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | ILE | 0 | -0.003 | 0.003 | 35.746 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | GLN | 0 | -0.033 | -0.009 | 39.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | ASN | 0 | -0.015 | -0.008 | 39.142 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | LYS | 1 | 0.891 | 0.959 | 39.412 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | GLY | 0 | -0.030 | -0.015 | 43.162 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | LYS | 1 | 0.827 | 0.917 | 42.210 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | ASP | -1 | -0.895 | -0.944 | 43.076 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | TYR | 0 | -0.068 | -0.033 | 38.108 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | TRP | 0 | -0.042 | -0.019 | 40.153 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | THR | 0 | -0.026 | -0.011 | 36.238 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | GLY | 0 | 0.002 | -0.007 | 36.166 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | THR | 0 | -0.009 | 0.014 | 33.226 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | VAL | 0 | 0.041 | 0.026 | 30.511 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | TYR | 0 | 0.011 | 0.007 | 31.349 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | THR | 0 | -0.016 | -0.014 | 26.526 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | THR | 0 | 0.013 | -0.001 | 28.907 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | ASN | 0 | 0.044 | 0.010 | 24.888 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | ARG | 1 | 0.743 | 0.877 | 29.243 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | ARG | 1 | 0.940 | 0.953 | 29.249 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | VAL | 0 | 0.031 | 0.018 | 35.046 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | TRP | 0 | 0.023 | -0.011 | 36.140 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | GLU | -1 | -0.803 | -0.886 | 39.841 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | TYR | 0 | -0.023 | -0.012 | 40.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | ASP | -1 | -0.848 | -0.913 | 40.460 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | GLU | -1 | -0.758 | -0.887 | 42.700 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | LYS | 1 | 0.967 | 0.999 | 40.693 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | PHE | 0 | -0.012 | -0.011 | 34.417 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | LYS | 1 | 0.891 | 0.943 | 39.821 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | ASP | -1 | -0.883 | -0.927 | 41.945 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | TYR | 0 | -0.021 | -0.009 | 33.632 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | LEU | 0 | 0.036 | 0.032 | 35.437 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | ARG | 1 | 0.840 | 0.918 | 38.592 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | SER | 0 | -0.085 | -0.058 | 39.189 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | THR | 0 | -0.031 | -0.023 | 34.999 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | HIS | 0 | -0.095 | -0.056 | 37.268 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | ALA | 0 | 0.036 | 0.040 | 35.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | SER | 0 | 0.000 | -0.034 | 36.989 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | GLY | 0 | 0.016 | 0.002 | 36.653 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | VAL | 0 | -0.012 | 0.011 | 33.923 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | ASP | -1 | -0.627 | -0.779 | 29.315 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | MET | 0 | -0.023 | -0.003 | 28.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | GLU | -1 | -0.808 | -0.931 | 24.584 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | THR | 0 | 0.007 | -0.022 | 24.494 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | ALA | 0 | 0.007 | -0.007 | 24.907 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | THR | 0 | -0.025 | -0.038 | 19.773 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | LEU | 0 | -0.015 | 0.011 | 20.156 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | MET | 0 | 0.002 | -0.012 | 20.288 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | THR | 0 | -0.002 | 0.011 | 18.964 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | VAL | 0 | 0.025 | 0.017 | 14.867 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | GLY | 0 | 0.060 | 0.040 | 15.586 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | PHE | 0 | -0.032 | -0.012 | 16.641 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 197 | ALA | 0 | -0.004 | 0.004 | 14.186 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 198 | ASN | 0 | -0.074 | -0.049 | 11.244 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 199 | LYS | 1 | 0.873 | 0.920 | 11.861 | -0.627 | -0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 200 | ILE | 0 | 0.004 | 0.008 | 14.064 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 201 | PRO | 0 | -0.063 | -0.021 | 17.379 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 202 | MET | 0 | 0.000 | 0.019 | 20.841 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 203 | GLY | 0 | 0.024 | -0.005 | 23.052 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 204 | ALA | 0 | -0.022 | -0.015 | 26.242 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 205 | LEU | 0 | -0.003 | 0.016 | 28.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 206 | LEU | 0 | -0.019 | -0.016 | 30.146 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 207 | LEU | 0 | 0.024 | 0.012 | 33.775 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 208 | ILE | 0 | -0.027 | -0.012 | 36.971 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 209 | SER | 0 | -0.007 | -0.011 | 38.361 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 210 | ASP | -1 | -0.690 | -0.821 | 40.525 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 211 | ARG | 1 | 0.822 | 0.899 | 39.680 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 212 | PRO | 0 | 0.010 | 0.035 | 36.057 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 213 | MET | 0 | 0.017 | -0.002 | 33.142 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 214 | PHE | 0 | -0.003 | -0.012 | 34.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 215 | PRO | 0 | -0.007 | 0.018 | 31.646 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 216 | GLU | -1 | -0.764 | -0.849 | 31.784 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | GLY | 0 | 0.002 | -0.004 | 33.337 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | VAL | 0 | -0.067 | -0.033 | 35.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | LYS | 1 | 0.933 | 0.961 | 38.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 220 | THR | 0 | 0.043 | 0.020 | 42.106 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | GLU | -1 | -0.990 | -0.993 | 44.475 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 222 | GLU | -1 | -0.903 | -0.971 | 47.750 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 223 | SER | 0 | -0.003 | -0.013 | 46.662 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 224 | ASP | -1 | -0.867 | -0.903 | 46.867 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 225 | GLN | 0 | -0.069 | -0.056 | 43.293 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 226 | LEU | 0 | -0.045 | -0.010 | 46.277 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 227 | VAL | 0 | -0.079 | -0.057 | 47.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | THR | 0 | 0.008 | 0.001 | 44.812 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | ASP | -1 | -0.907 | -0.930 | 44.760 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | ASN | 0 | -0.078 | -0.046 | 40.533 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | PHE | 0 | 0.054 | 0.025 | 39.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | ALA | 0 | 0.009 | -0.006 | 36.932 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | GLU | -1 | -0.892 | -0.942 | 36.667 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | GLU | -1 | -0.787 | -0.877 | 38.076 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | HIS | 0 | -0.021 | -0.001 | 33.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | LEU | 0 | -0.007 | -0.009 | 32.055 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | MET | 0 | -0.046 | -0.003 | 33.777 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 238 | LEU | 0 | 0.000 | 0.011 | 35.368 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 239 | GLY | 0 | -0.007 | -0.012 | 31.562 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 240 | ILE | 0 | 0.011 | 0.000 | 30.651 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 241 | ASP | -1 | -0.859 | -0.940 | 32.221 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 242 | ALA | 0 | -0.040 | -0.023 | 31.345 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 243 | LEU | 0 | -0.016 | -0.020 | 26.029 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 244 | GLU | -1 | -0.807 | -0.865 | 29.432 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 245 | ILE | 0 | 0.029 | 0.013 | 32.054 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 246 | ILE | 0 | -0.064 | -0.029 | 26.184 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 247 | ARG | 1 | 0.775 | 0.855 | 28.022 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 248 | GLU | -1 | -0.934 | -0.949 | 29.104 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 249 | ASN | 0 | -0.148 | -0.061 | 31.241 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 250 | LYS | 1 | 0.902 | 0.954 | 24.111 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |