FMODB ID: M3M2Z
Calculation Name: 4YEQ-U-Xray323
Preferred Name: Laminin
Target Type: PROTEIN COMPLEX GROUP
Ligand Name:
ligand 3-letter code:
PDB ID: 4YEQ
Chain ID: U
ChEMBL ID: CHEMBL2364187
UniProt ID: P24043
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 187 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2186046.886066 |
---|---|
FMO2-HF: Nuclear repulsion | 2109824.48126 |
FMO2-HF: Total energy | -76222.404806 |
FMO2-MP2: Total energy | -76445.300869 |
3D Structure
Ligand structure
Ligand Interaction
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(U:4:ACE )
Summations of interaction energy for
fragment #1(U:4:ACE )
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. |
0.283 | 1.584 | 0.508 | -0.279 | -1.53 | -0.004 |
Interaction energy analysis for fragmet #1(U:4:ACE )
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 | U | 6 | LEU | 0 | -0.055 | -0.007 | 3.797 | 0.623 | 1.798 | -0.008 | -0.570 | -0.597 | -0.002 |
4 | U | 7 | ILE | 0 | -0.024 | 0.014 | 6.412 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | U | 8 | ARG | 1 | 0.964 | 0.980 | 8.530 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | U | 9 | THR | 0 | -0.010 | 0.007 | 11.363 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | U | 10 | TRP | 0 | 0.014 | -0.007 | 13.623 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | U | 11 | VAL | 0 | -0.004 | 0.021 | 16.373 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | U | 12 | THR | 0 | 0.041 | 0.003 | 18.688 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | U | 13 | LEU | 0 | 0.011 | 0.009 | 22.382 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | U | 14 | LYS | 1 | 0.912 | 0.982 | 25.357 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | U | 15 | ALA | 0 | 0.026 | -0.024 | 26.473 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | U | 16 | GLU | -1 | -0.941 | -0.983 | 29.113 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | U | 17 | GLN | 0 | 0.082 | 0.052 | 26.594 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | U | 18 | THR | 0 | -0.028 | -0.002 | 30.827 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | U | 19 | ILE | 0 | -0.020 | -0.012 | 33.464 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | U | 20 | LEU | 0 | 0.010 | -0.011 | 29.229 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | U | 21 | PRO | 0 | -0.029 | 0.002 | 32.361 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | U | 22 | LEU | 0 | 0.029 | 0.012 | 34.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | U | 23 | VAL | 0 | -0.033 | -0.032 | 33.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | U | 24 | ASP | -1 | -0.675 | -0.830 | 36.971 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | U | 25 | GLU | -1 | -0.846 | -0.910 | 35.343 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | U | 26 | ALA | 0 | -0.072 | -0.032 | 35.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | U | 27 | LEU | 0 | -0.032 | -0.005 | 31.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | U | 28 | GLN | 0 | -0.042 | -0.010 | 36.240 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | U | 29 | HIS | 1 | 0.812 | 0.899 | 39.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | U | 30 | THR | 0 | 0.017 | 0.019 | 36.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | U | 31 | THR | 0 | -0.051 | -0.040 | 39.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | U | 32 | THR | 0 | -0.015 | -0.039 | 38.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | U | 33 | LYS | 1 | 0.979 | 0.998 | 40.605 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | U | 34 | GLY | 0 | 0.072 | 0.039 | 42.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | U | 35 | ILE | 0 | -0.084 | -0.022 | 37.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | U | 36 | VAL | 0 | -0.008 | -0.005 | 40.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | U | 37 | PHE | 0 | -0.003 | -0.001 | 33.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | U | 38 | GLN | 0 | -0.042 | -0.035 | 37.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | U | 39 | HIS | 0 | -0.040 | 0.031 | 33.625 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | U | 40 | PRO | 0 | -0.012 | -0.024 | 32.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | U | 41 | GLU | -1 | -0.852 | -0.925 | 33.660 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | U | 42 | ILE | 0 | 0.004 | 0.012 | 32.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | U | 43 | VAL | 0 | -0.034 | -0.018 | 35.836 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | U | 44 | ALA | 0 | 0.037 | 0.029 | 39.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | U | 45 | HIS | 0 | -0.013 | -0.022 | 40.601 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | U | 46 | MET | 0 | 0.063 | 0.037 | 41.942 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | U | 47 | ASP | -1 | -0.892 | -0.954 | 46.210 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | U | 48 | LEU | 0 | -0.081 | -0.029 | 45.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | U | 49 | MET | 0 | 0.022 | 0.011 | 42.867 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | U | 50 | ARG | 1 | 0.851 | 0.942 | 47.060 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | U | 51 | GLU | -1 | -0.944 | -0.971 | 48.628 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | U | 52 | ASP | -1 | -0.860 | -0.932 | 45.127 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | U | 53 | LEU | 0 | -0.034 | -0.031 | 45.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | U | 54 | HIS | 0 | 0.021 | 0.012 | 47.020 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | U | 55 | LEU | 0 | -0.103 | -0.041 | 43.092 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | U | 56 | GLU | -1 | -0.960 | -0.939 | 42.272 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | U | 57 | PRO | 0 | -0.025 | -0.040 | 39.290 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | U | 58 | PHE | 0 | 0.013 | -0.015 | 38.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | U | 59 | TYR | 0 | -0.029 | -0.026 | 32.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | U | 60 | TRP | 0 | 0.035 | 0.000 | 31.427 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | U | 61 | LYS | 1 | 0.922 | 0.973 | 29.104 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | U | 62 | LEU | 0 | -0.031 | -0.015 | 24.386 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | U | 63 | PRO | 0 | 0.005 | 0.005 | 25.381 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | U | 64 | GLU | -1 | -0.830 | -0.929 | 24.592 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | U | 65 | GLN | 0 | -0.070 | -0.024 | 20.839 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | U | 66 | PHE | 0 | -0.057 | -0.051 | 19.712 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | U | 67 | GLU | -1 | -0.906 | -0.949 | 20.163 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | U | 68 | GLY | 0 | 0.033 | 0.005 | 19.826 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | U | 69 | LYS | 1 | 0.938 | 0.956 | 15.004 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | U | 70 | LYS | 1 | 0.826 | 0.949 | 14.605 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | U | 71 | LEU | 0 | 0.071 | 0.028 | 11.693 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | U | 72 | MET | 0 | 0.011 | -0.013 | 6.599 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | U | 73 | ALA | 0 | -0.011 | 0.003 | 10.760 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | U | 74 | TYR | 0 | -0.146 | -0.088 | 12.688 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | U | 75 | GLY | 0 | -0.010 | 0.015 | 12.605 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | U | 76 | GLY | 0 | 0.004 | -0.017 | 13.219 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | U | 77 | LYS | 1 | 0.910 | 0.945 | 16.715 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | U | 78 | LEU | 0 | 0.054 | 0.048 | 19.094 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | U | 79 | LYS | 1 | 0.897 | 0.936 | 21.612 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | U | 80 | TYR | 0 | 0.007 | -0.035 | 24.034 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | U | 81 | ALA | 0 | -0.026 | -0.006 | 27.492 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | U | 82 | ILE | 0 | 0.023 | 0.006 | 31.034 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | U | 83 | TYR | 0 | -0.098 | -0.116 | 34.127 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | U | 84 | PHE | 0 | 0.024 | 0.010 | 37.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | U | 85 | GLU | -1 | -0.780 | -0.817 | 40.870 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | U | 86 | ALA | 0 | 0.016 | 0.014 | 44.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | U | 87 | ARG | 1 | 0.880 | 0.974 | 46.800 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | U | 88 | GLU | -1 | -0.842 | -0.896 | 49.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | U | 89 | GLU | -1 | -0.813 | -0.913 | 43.596 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | U | 90 | THR | 0 | -0.001 | -0.002 | 44.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | U | 91 | GLY | 0 | 0.050 | 0.023 | 45.807 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | U | 92 | PHE | 0 | 0.007 | 0.000 | 42.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | U | 93 | SER | 0 | -0.035 | -0.034 | 40.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | U | 94 | THR | 0 | -0.038 | -0.023 | 39.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | U | 95 | TYR | 0 | -0.015 | -0.018 | 39.633 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | U | 96 | ASN | 0 | 0.038 | 0.026 | 37.738 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | U | 97 | PRO | 0 | 0.013 | 0.031 | 32.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | U | 98 | GLN | 0 | 0.000 | 0.008 | 30.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | U | 99 | VAL | 0 | 0.018 | -0.006 | 26.163 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | U | 100 | ILE | 0 | -0.016 | -0.006 | 28.904 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | U | 101 | ILE | 0 | 0.006 | -0.004 | 22.706 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | U | 102 | ARG | 1 | 0.919 | 0.970 | 26.220 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | U | 103 | GLY | 0 | 0.090 | 0.038 | 23.260 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | U | 104 | GLY | 0 | 0.054 | 0.046 | 22.689 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | U | 105 | THR | 0 | 0.030 | 0.007 | 22.132 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | U | 106 | PRO | 0 | 0.066 | 0.014 | 24.591 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | U | 107 | THR | 0 | -0.027 | -0.028 | 26.879 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | U | 108 | HIS | 0 | -0.063 | -0.021 | 24.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | U | 109 | ALA | 0 | -0.071 | -0.008 | 25.810 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | U | 110 | ARG | 1 | 0.946 | 0.982 | 26.843 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | U | 111 | ILE | 0 | 0.000 | -0.004 | 27.259 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | U | 112 | ILE | 0 | -0.010 | 0.000 | 23.421 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | U | 113 | VAL | 0 | 0.019 | 0.010 | 27.994 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | U | 114 | ARG | 1 | 0.943 | 0.990 | 25.951 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | U | 115 | HIS | 0 | 0.052 | 0.023 | 28.921 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | U | 116 | MET | 0 | -0.021 | -0.041 | 29.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | U | 117 | ALA | 0 | -0.004 | 0.008 | 32.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | U | 118 | ALA | 0 | -0.005 | -0.002 | 35.542 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | U | 119 | PRO | 0 | -0.016 | -0.002 | 35.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | U | 120 | LEU | 0 | 0.036 | 0.016 | 37.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | U | 121 | ILE | 0 | -0.020 | -0.014 | 40.562 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | U | 122 | GLY | 0 | -0.045 | -0.007 | 42.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | U | 123 | GLN | 0 | -0.017 | -0.013 | 38.625 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | U | 124 | LEU | 0 | -0.011 | -0.003 | 33.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | U | 125 | THR | 0 | -0.032 | -0.012 | 34.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | U | 126 | ARG | 1 | 0.795 | 0.842 | 28.890 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | U | 127 | HIS | 0 | 0.036 | 0.059 | 28.117 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | U | 128 | GLU | -1 | -0.891 | -0.966 | 23.270 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | U | 129 | ILE | 0 | -0.027 | -0.016 | 23.617 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | U | 130 | GLU | -1 | -0.951 | -0.978 | 19.002 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | U | 131 | MET | 0 | -0.013 | 0.022 | 17.038 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | U | 132 | THR | 0 | 0.034 | -0.014 | 16.762 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | U | 133 | GLU | -1 | -0.777 | -0.899 | 19.265 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | U | 134 | LYS | 1 | 0.874 | 0.961 | 19.370 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | U | 135 | GLU | -1 | -0.887 | -0.952 | 23.905 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | U | 136 | TRP | 0 | -0.102 | -0.029 | 22.546 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | U | 137 | LYS | 1 | 0.867 | 0.916 | 26.490 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | U | 138 | TYR | 0 | -0.028 | -0.064 | 27.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | U | 139 | TYR | 0 | -0.092 | -0.075 | 30.835 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | U | 140 | GLY | 0 | 0.016 | 0.011 | 32.879 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | U | 141 | ASP | -1 | -0.953 | -0.969 | 34.381 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | U | 142 | ASP | -1 | -0.803 | -0.894 | 36.041 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | U | 143 | PRO | 0 | 0.040 | 0.005 | 35.569 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | U | 144 | ARG | 1 | 0.811 | 0.885 | 36.085 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | U | 145 | VAL | 0 | -0.031 | 0.011 | 34.559 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | U | 146 | HIS | 0 | 0.000 | -0.015 | 34.279 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | U | 147 | ARG | 1 | 0.942 | 0.990 | 31.102 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | U | 148 | THR | 0 | 0.008 | 0.001 | 26.629 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | U | 149 | VAL | 0 | -0.018 | -0.004 | 23.987 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | U | 150 | THR | 0 | 0.039 | 0.026 | 24.480 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | U | 151 | ARG | 1 | 0.971 | 0.966 | 16.821 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | U | 152 | GLU | -1 | -0.966 | -0.987 | 19.670 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | U | 153 | ASP | -1 | -0.753 | -0.829 | 20.770 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | U | 154 | PHE | 0 | -0.017 | -0.001 | 18.073 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | U | 155 | LEU | 0 | -0.041 | -0.027 | 14.515 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | U | 156 | ASP | -1 | -0.887 | -0.939 | 17.729 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | U | 157 | ILE | 0 | -0.081 | -0.037 | 20.150 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | U | 158 | LEU | 0 | -0.027 | -0.023 | 15.702 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | U | 159 | TYR | 0 | -0.072 | -0.024 | 15.303 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | U | 160 | ASP | -1 | -0.941 | -1.001 | 17.359 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | U | 161 | ILE | 0 | -0.028 | 0.024 | 18.963 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | U | 162 | HIS | 0 | 0.007 | 0.000 | 21.742 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | U | 163 | TYR | 0 | 0.025 | -0.008 | 25.312 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | U | 164 | ILE | 0 | 0.004 | 0.012 | 21.533 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | U | 165 | LEU | 0 | -0.011 | -0.003 | 26.135 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | U | 166 | ILE | 0 | -0.002 | -0.006 | 26.797 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | U | 167 | LYS | 1 | 0.869 | 0.968 | 30.696 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | U | 168 | ALA | 0 | 0.009 | 0.014 | 34.229 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | U | 169 | THR | 0 | 0.037 | 0.017 | 36.713 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | U | 170 | TYR | 0 | -0.047 | -0.061 | 34.565 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | U | 171 | GLY | 0 | 0.002 | 0.004 | 41.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | U | 172 | ASN | 0 | -0.049 | -0.047 | 44.192 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | U | 173 | PHE | 0 | 0.009 | -0.007 | 47.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | U | 174 | MET | 0 | 0.020 | 0.039 | 41.365 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | U | 175 | ARG | 1 | 0.943 | 0.965 | 46.003 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | U | 176 | GLN | 0 | -0.035 | -0.036 | 42.897 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | U | 177 | SER | 0 | -0.003 | -0.014 | 38.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | U | 178 | ARG | 1 | 0.889 | 0.931 | 36.898 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | U | 179 | ILE | 0 | 0.009 | 0.026 | 29.760 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | U | 180 | SER | 0 | 0.007 | -0.010 | 31.007 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | U | 181 | GLU | -1 | -0.801 | -0.858 | 27.506 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | U | 182 | ILE | 0 | 0.015 | 0.022 | 24.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | U | 183 | SER | 0 | -0.036 | -0.031 | 20.862 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | U | 184 | MET | 0 | -0.022 | -0.006 | 17.606 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | U | 185 | GLU | -1 | -0.931 | -0.956 | 14.408 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | U | 186 | VAL | 0 | -0.016 | -0.006 | 12.074 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | U | 187 | ALA | 0 | -0.041 | -0.034 | 7.137 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | U | 188 | GLU | -1 | -0.801 | -0.890 | 7.362 | -0.965 | -0.965 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | U | 189 | GLN | 0 | -0.130 | -0.100 | 2.916 | 0.249 | 0.252 | 0.516 | 0.309 | -0.828 | -0.002 |
187 | U | 190 | NME | 0 | 0.024 | 0.031 | 4.782 | -0.209 | -0.086 | 0.000 | -0.018 | -0.105 | 0.000 |