FMODB ID: PLN49
Calculation Name: 3CO1-A-Xray22
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CO1
Chain ID: A
UniProt ID: Q9UPY8
Base Structure: X-ray
Registration Date: 2018-06-07
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | Apo structure with with a 3 angstrom solvent shell. |
Procedure | Auto-FMO protocol ver. 1.20180227 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 223 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1533104.759966 |
---|---|
FMO2-HF: Nuclear repulsion | 1471567.771739 |
FMO2-HF: Total energy | -61536.988227 |
FMO2-MP2: Total energy | -61711.291298 |
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(A:-1:GLY)
Summations of interaction energy for
fragment #1(A:-1:GLY)
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. |
0.363 | 2.339 | 1.034 | -1.494 | -1.516 | -0.008 |
Interaction energy analysis for fragmet #1(A:-1:GLY)
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 | 1 | MET | 0 | 0.012 | 0.015 | 3.796 | -0.748 | 0.132 | -0.006 | -0.370 | -0.504 | 0.001 |
4 | A | 2 | ALA | 0 | 0.029 | 0.028 | 6.652 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 3 | VAL | 0 | -0.005 | 0.018 | 9.315 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 4 | ASN | 0 | 0.036 | 0.027 | 12.317 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | VAL | 0 | 0.011 | 0.025 | 15.334 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | TYR | 0 | -0.035 | -0.052 | 18.073 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | SER | 0 | -0.021 | -0.035 | 21.900 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | THR | 0 | 0.010 | 0.002 | 24.717 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | SER | 0 | -0.019 | -0.008 | 19.876 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | VAL | 0 | 0.030 | 0.011 | 22.821 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | THR | 0 | -0.034 | -0.010 | 21.407 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | SER | 0 | 0.024 | 0.024 | 23.405 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | GLU | -1 | -0.919 | -0.946 | 25.425 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | ASN | 0 | 0.012 | -0.009 | 27.266 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | LEU | 0 | 0.047 | 0.036 | 25.482 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | SER | 0 | 0.007 | -0.003 | 29.061 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | ARG | 1 | 0.937 | 0.948 | 30.454 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | HIS | 0 | 0.008 | 0.018 | 30.849 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | ASP | -1 | -0.727 | -0.854 | 29.060 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | MET | 0 | -0.024 | 0.015 | 24.911 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | LEU | 0 | -0.033 | -0.028 | 26.109 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | ALA | 0 | 0.029 | 0.029 | 27.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | TRP | 0 | 0.072 | 0.043 | 18.478 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | VAL | 0 | -0.032 | -0.018 | 22.682 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | ASN | 0 | -0.023 | -0.016 | 23.342 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | ASP | -1 | -0.789 | -0.882 | 24.423 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | SER | 0 | -0.078 | -0.016 | 19.307 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 28 | LEU | 0 | -0.053 | -0.032 | 17.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 29 | HIS | 0 | 0.007 | 0.026 | 21.440 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 30 | LEU | 0 | -0.085 | -0.031 | 23.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 31 | ASN | 0 | 0.031 | 0.012 | 26.654 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 32 | TYR | 0 | -0.041 | -0.033 | 25.523 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 33 | THR | 0 | 0.030 | 0.004 | 30.157 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 34 | LYS | 1 | 0.918 | 0.957 | 32.237 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 35 | ILE | 0 | 0.045 | 0.026 | 28.388 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 36 | GLU | -1 | -0.837 | -0.916 | 29.037 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 37 | GLN | 0 | -0.014 | 0.009 | 29.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 38 | LEU | 0 | 0.045 | 0.029 | 23.502 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 39 | CYS | 0 | -0.073 | -0.026 | 25.281 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 40 | SER | 0 | -0.013 | -0.018 | 26.190 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 41 | GLY | 0 | 0.024 | 0.010 | 22.748 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 42 | ALA | 0 | -0.027 | -0.015 | 20.973 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 43 | ALA | 0 | 0.045 | 0.023 | 20.136 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 44 | TYR | 0 | 0.013 | -0.026 | 18.546 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 45 | CYS | 0 | -0.058 | -0.023 | 16.341 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 46 | GLN | 0 | 0.008 | -0.020 | 15.144 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 47 | PHE | 0 | 0.053 | 0.020 | 14.959 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 48 | MET | 0 | -0.018 | -0.004 | 11.024 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 49 | ASP | -1 | -0.802 | -0.889 | 10.494 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 50 | MET | 0 | -0.008 | 0.014 | 10.606 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 51 | LEU | 0 | -0.007 | 0.009 | 9.890 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 52 | PHE | 0 | 0.012 | -0.014 | 5.714 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 53 | PRO | 0 | 0.055 | 0.039 | 6.593 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 54 | GLY | 0 | 0.040 | 0.034 | 6.784 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 55 | CYS | 0 | -0.097 | -0.028 | 7.562 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 56 | VAL | 0 | 0.035 | 0.026 | 9.078 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 57 | HIS | 0 | -0.034 | -0.023 | 12.786 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 58 | LEU | 0 | 0.082 | 0.021 | 15.012 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 59 | ARG | 1 | 0.996 | 1.004 | 17.393 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 60 | LYS | 1 | 0.902 | 0.964 | 19.178 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 61 | VAL | 0 | 0.009 | 0.023 | 18.741 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 62 | LYS | 1 | 0.934 | 0.979 | 21.705 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 63 | PHE | 0 | 0.093 | 0.030 | 19.971 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 64 | GLN | 0 | -0.042 | -0.010 | 25.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 65 | ALA | 0 | -0.037 | -0.006 | 27.709 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 66 | LYS | 1 | 0.955 | 0.955 | 29.601 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 67 | LEU | 0 | 0.004 | 0.012 | 32.401 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 68 | GLU | -1 | -0.801 | -0.908 | 31.469 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 69 | HIS | 0 | 0.040 | 0.015 | 30.397 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 70 | GLU | -1 | -0.872 | -0.944 | 28.659 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 71 | TYR | 0 | 0.029 | 0.025 | 26.826 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 72 | ILE | 0 | -0.009 | -0.004 | 25.654 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 73 | HIS | 0 | -0.079 | -0.034 | 23.612 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 74 | ASN | 0 | 0.038 | 0.002 | 22.131 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 75 | PHE | 0 | 0.042 | 0.012 | 20.768 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 76 | LYS | 1 | 0.914 | 0.980 | 20.790 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 77 | VAL | 0 | 0.025 | 0.023 | 17.216 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 78 | LEU | 0 | 0.045 | 0.025 | 15.859 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 79 | GLN | 0 | 0.019 | 0.062 | 16.078 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 80 | ALA | 0 | -0.025 | -0.013 | 15.765 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 81 | ALA | 0 | 0.038 | 0.019 | 12.203 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 82 | PHE | 0 | 0.026 | -0.004 | 11.562 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 83 | LYS | 1 | 0.941 | 0.987 | 12.875 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 84 | LYS | 1 | 0.828 | 0.922 | 7.978 | 0.936 | 0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 85 | MET | 0 | -0.003 | 0.012 | 4.964 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 86 | GLY | 0 | 0.047 | 0.039 | 9.108 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 87 | VAL | 0 | -0.008 | 0.004 | 11.799 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 88 | ASP | -1 | -0.812 | -0.897 | 13.965 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 89 | LYS | 1 | 0.902 | 0.964 | 17.475 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 90 | ILE | 0 | 0.013 | 0.011 | 19.530 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 91 | ILE | 0 | 0.047 | 0.024 | 18.552 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 92 | PRO | 0 | -0.017 | 0.018 | 22.728 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 93 | VAL | 0 | 0.022 | -0.014 | 23.926 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 94 | GLU | -1 | -0.950 | -0.978 | 26.482 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 95 | LYS | 1 | 0.919 | 0.960 | 29.835 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 96 | LEU | 0 | 0.004 | 0.016 | 24.773 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 97 | VAL | 0 | 0.008 | 0.006 | 27.668 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 98 | LYS | 1 | 0.854 | 0.930 | 29.945 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 99 | GLY | 0 | 0.017 | 0.013 | 31.773 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 100 | LYS | 1 | 0.939 | 0.988 | 32.782 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 101 | PHE | 0 | 0.068 | 0.024 | 32.322 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 102 | GLN | 0 | 0.014 | 0.010 | 32.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 103 | ASP | -1 | -0.832 | -0.926 | 29.873 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 104 | ASN | 0 | -0.014 | -0.010 | 27.878 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 105 | PHE | 0 | 0.004 | 0.006 | 27.366 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 106 | GLU | -1 | -0.922 | -0.965 | 27.791 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 107 | PHE | 0 | 0.003 | 0.004 | 20.067 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 108 | ILE | 0 | 0.045 | 0.018 | 22.167 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 109 | GLN | 0 | -0.021 | -0.006 | 23.174 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 110 | TRP | 0 | 0.019 | 0.017 | 16.926 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 111 | PHE | 0 | -0.004 | -0.011 | 15.589 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 112 | LYS | 1 | 0.827 | 0.906 | 18.342 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 113 | LYS | 1 | 0.843 | 0.926 | 19.339 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 114 | PHE | 0 | -0.023 | -0.016 | 11.983 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 115 | PHE | 0 | 0.019 | -0.001 | 14.727 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 116 | ASP | -1 | -0.714 | -0.826 | 14.758 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 117 | ALA | 0 | -0.036 | 0.005 | 15.314 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 118 | ASN | 0 | 0.010 | 0.003 | 10.481 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 119 | TYR | 0 | -0.022 | 0.006 | 10.458 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 120 | ASP | -1 | -0.757 | -0.856 | 9.119 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 121 | GLY | 0 | 0.036 | 0.017 | 11.922 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 122 | LYS | 1 | 0.752 | 0.905 | 8.296 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 123 | ASP | -1 | -0.831 | -0.915 | 13.396 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 124 | TYR | 0 | -0.066 | -0.031 | 13.796 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 125 | ASN | 0 | 0.044 | 0.017 | 16.250 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 126 | PRO | 0 | 0.038 | 0.018 | 18.369 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 127 | LEU | 0 | -0.028 | -0.030 | 20.243 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 128 | LEU | 0 | -0.031 | 0.006 | 16.942 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 129 | ALA | 0 | -0.047 | -0.016 | 17.742 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 130 | ARG | 0 | 0.021 | 0.047 | 19.349 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 131 | HOH | 0 | -0.021 | -0.018 | 22.923 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 132 | HOH | 0 | -0.008 | -0.017 | 24.151 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 133 | HOH | 0 | -0.020 | -0.023 | 14.686 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | HOH | 0 | 0.023 | 0.004 | 24.637 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | HOH | 0 | -0.023 | -0.018 | 27.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | HOH | 0 | -0.024 | -0.022 | 16.544 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | HOH | 0 | -0.014 | -0.004 | 25.846 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | HOH | 0 | -0.040 | -0.023 | 22.685 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | HOH | 0 | -0.046 | -0.026 | 17.033 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | HOH | 0 | 0.030 | 0.019 | 24.004 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | HOH | 0 | -0.022 | -0.018 | 12.515 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | HOH | 0 | -0.036 | -0.027 | 13.154 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | HOH | 0 | 0.015 | 0.012 | 24.607 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | HOH | 0 | -0.025 | -0.023 | 8.738 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | HOH | 0 | -0.020 | -0.030 | 20.718 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | HOH | 0 | -0.021 | -0.014 | 15.453 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | HOH | 0 | -0.021 | -0.016 | 18.749 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | HOH | 0 | -0.005 | -0.026 | 16.895 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | HOH | 0 | 0.023 | 0.013 | 24.711 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | HOH | 0 | -0.012 | -0.008 | 31.541 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | HOH | 0 | -0.001 | -0.011 | 32.834 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | HOH | 0 | -0.020 | -0.024 | 2.651 | -1.103 | -0.692 | 1.016 | -0.739 | -0.687 | -0.008 |
155 | A | 162 | HOH | 0 | 0.000 | -0.012 | 26.255 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | HOH | 0 | -0.059 | -0.045 | 11.687 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 167 | HOH | 0 | -0.003 | 0.009 | 19.079 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 168 | HOH | 0 | -0.009 | -0.007 | 17.685 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 169 | HOH | 0 | -0.046 | -0.039 | 22.484 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 170 | HOH | 0 | 0.020 | 0.014 | 8.306 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 172 | HOH | 0 | -0.003 | -0.006 | 31.452 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 173 | HOH | 0 | -0.049 | -0.030 | 13.386 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 174 | HOH | 0 | 0.034 | 0.020 | 25.699 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 175 | HOH | 0 | -0.039 | -0.024 | 19.682 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 177 | HOH | 0 | -0.053 | -0.035 | 10.227 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 179 | HOH | 0 | -0.031 | -0.018 | 24.102 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 180 | HOH | 0 | 0.002 | 0.005 | 27.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 182 | HOH | 0 | -0.030 | -0.018 | 31.951 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 183 | HOH | 0 | -0.030 | -0.025 | 31.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 186 | HOH | 0 | 0.031 | 0.020 | 14.261 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 187 | HOH | 0 | 0.001 | -0.014 | 23.153 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 188 | HOH | 0 | -0.015 | -0.015 | 29.631 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 189 | HOH | 0 | 0.040 | 0.024 | 14.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 190 | HOH | 0 | 0.006 | 0.013 | 15.033 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 191 | HOH | 0 | 0.038 | 0.028 | 26.981 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 192 | HOH | 0 | -0.040 | -0.037 | 17.263 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 193 | HOH | 0 | -0.004 | 0.008 | 14.709 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 195 | HOH | 0 | -0.001 | 0.004 | 30.012 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 196 | HOH | 0 | -0.035 | -0.029 | 14.277 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | HOH | 0 | -0.051 | -0.049 | 12.931 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 199 | HOH | 0 | -0.040 | -0.044 | 17.626 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 200 | HOH | 0 | -0.003 | -0.011 | 25.427 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 202 | HOH | 0 | 0.009 | -0.005 | 17.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 204 | HOH | 0 | -0.023 | -0.023 | 27.673 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 206 | HOH | 0 | -0.001 | -0.002 | 32.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 207 | HOH | 0 | -0.060 | -0.043 | 28.086 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 209 | HOH | 0 | -0.046 | -0.027 | 11.092 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 210 | HOH | 0 | 0.019 | 0.012 | 14.198 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 211 | HOH | 0 | -0.019 | -0.016 | 30.014 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 212 | HOH | 0 | 0.038 | 0.046 | 25.942 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 213 | HOH | 0 | -0.026 | -0.026 | 28.648 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 214 | HOH | 0 | -0.069 | -0.059 | 9.176 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 215 | HOH | 0 | 0.013 | 0.012 | 15.353 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 216 | HOH | 0 | -0.043 | -0.028 | 8.811 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 218 | HOH | 0 | -0.042 | -0.032 | 21.679 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 220 | HOH | 0 | -0.059 | -0.067 | 7.984 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 228 | HOH | 0 | 0.021 | 0.012 | 34.170 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 231 | HOH | 0 | -0.024 | -0.017 | 34.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 233 | HOH | 0 | -0.040 | -0.039 | 24.371 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 234 | HOH | 0 | 0.033 | 0.032 | 29.324 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 235 | HOH | 0 | -0.014 | -0.002 | 23.928 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 236 | HOH | 0 | -0.016 | -0.012 | 22.636 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 237 | HOH | 0 | 0.007 | -0.003 | 19.231 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 238 | HOH | 0 | -0.017 | -0.012 | 22.382 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 239 | HOH | 0 | -0.004 | -0.008 | 7.136 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 241 | HOH | 0 | 0.017 | 0.025 | 25.509 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 243 | HOH | 0 | 0.029 | 0.020 | 22.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 248 | HOH | 0 | 0.007 | 0.006 | 34.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 249 | HOH | 0 | -0.039 | -0.020 | 32.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 250 | HOH | 0 | -0.031 | -0.023 | 15.781 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 251 | HOH | 0 | 0.005 | 0.007 | 31.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 252 | HOH | 0 | -0.003 | -0.003 | 26.200 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 254 | HOH | 0 | -0.036 | -0.020 | 27.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 259 | HOH | 0 | -0.031 | -0.040 | 34.053 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 262 | HOH | 0 | -0.056 | -0.047 | 7.364 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 263 | HOH | 0 | 0.029 | 0.030 | 34.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 265 | HOH | 0 | 0.031 | 0.014 | 24.066 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 269 | HOH | 0 | -0.075 | -0.050 | 22.755 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 270 | HOH | 0 | -0.020 | -0.049 | 20.864 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 272 | HOH | 0 | 0.008 | 0.007 | 23.060 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 273 | HOH | 0 | 0.004 | 0.008 | 5.896 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 279 | HOH | 0 | -0.038 | -0.044 | 23.722 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 280 | HOH | 0 | -0.037 | -0.033 | 2.853 | 0.856 | 1.541 | 0.024 | -0.385 | -0.325 | -0.001 |