Read libraries from system resource. Wattos started at: April 20, 2007 11:46:55 AM CDT Program arguments [1] :[-at] SubMenus:----------------------------------------------------- File Edit View Options Prop - Attr Calc Help - Commands:----------------------------------------------------- - Read libraries from system resource. SubMenus:----------------------------------------------------- File Edit View Options Prop - Attr Calc Help - Commands:----------------------------------------------------- - SubMenus:----------------------------------------------------- File Edit View Options Prop - Attr Calc Help - Commands:----------------------------------------------------- - Enter property name: Enter property value (watch value type) for interactiveSession: Enter property name: Enter property value (watch value type) for verbosity: Enter property name: Enter property value (watch value type) for writeSessionOnExit: Enter property name: Enter property value (watch value type) for stopOnError: Enter url to (gzipped) PDB formatted coordinate file: Doing ReadEntryPDB with arguments: [file:/dumpzone/pdb/nozip/data/structures/all/pdb/pdb1evo.ent, PDB] Read total number of atoms from PDB formatted coordinate list: 10320 Tolerance (0.1 Angstrom suggested) Doing CalcBond with arguments: [0.1] Done. Checked number of potential pairs: 1244 Found number of new bond candidates: 1112 Hydrogen bond distance between proton and acceptor cutoff (2.7 Angstroms suggested) Hydrogen bond distance between donor and acceptor cutoff (3.35 Angstroms suggested) Hydrogen bond angle (D-H-A) cutoff (90 degrees suggested) Doing CalcHydrogenBond with arguments: [2.7, 3.35, 90.0] Found number of new hydrogen bond candidates: 48 Found number of new hydrogen bonds: 48 Atom Res#(Nam) Mol# Atom Res#(Nam) Mol# Model# Entry# Value_1 Value_2 RefValue RefSD Type Minimum Average Maximum Under cutoff N1 2(G ) 1 O6 2(G ) 3 1 1 2.930 147.842 5 N2 2(G ) 1 N7 2(G ) 3 1 1 2.800 163.464 5 N1 3(G ) 1 O6 3(G ) 3 1 1 2.942 152.605 5 N2 3(G ) 1 N7 3(G ) 3 1 1 2.793 163.671 5 N1 4(G ) 1 O6 4(G ) 3 1 1 2.977 163.287 5 N2 4(G ) 1 N7 4(G ) 3 1 1 2.899 165.905 5 N4 5(C ) 1 O2 5(C ) 4 1 1 2.892 153.354 5 N1 6(G ) 1 O6 6(G ) 3 1 1 2.908 146.748 5 N2 6(G ) 1 N7 6(G ) 3 1 1 2.821 169.906 5 N1 7(G ) 1 O6 7(G ) 3 1 1 2.885 152.464 5 N2 7(G ) 1 N7 7(G ) 3 1 1 2.807 173.916 5 N3 8(T ) 1 O4 8(T ) 3 1 1 2.900 152.579 5 N1 2(G ) 2 O6 2(G ) 4 1 1 2.923 146.578 5 N2 2(G ) 2 N7 2(G ) 4 1 1 2.793 166.588 5 N1 3(G ) 2 O6 3(G ) 4 1 1 2.885 156.062 5 N2 3(G ) 2 N7 3(G ) 4 1 1 2.820 163.689 5 N1 4(G ) 2 O6 4(G ) 4 1 1 2.979 162.819 5 N2 4(G ) 2 N7 4(G ) 4 1 1 3.000 167.832 5 N4 5(C ) 2 O2 5(C ) 3 1 1 2.902 152.845 5 N1 6(G ) 2 O6 6(G ) 4 1 1 2.921 147.230 5 N2 6(G ) 2 N7 6(G ) 4 1 1 2.818 170.091 5 N1 7(G ) 2 O6 7(G ) 4 1 1 2.898 148.924 5 N2 7(G ) 2 N7 7(G ) 4 1 1 2.825 167.140 5 N3 8(T ) 2 O4 8(T ) 4 1 1 3.016 159.935 5 N1 2(G ) 3 O6 2(G ) 2 1 1 2.920 145.486 5 N2 2(G ) 3 N7 2(G ) 2 1 1 2.803 163.810 5 N1 3(G ) 3 O6 3(G ) 2 1 1 2.896 151.634 5 N2 3(G ) 3 N7 3(G ) 2 1 1 2.828 169.361 5 N1 4(G ) 3 O6 4(G ) 2 1 1 2.965 160.153 5 N2 4(G ) 3 N7 4(G ) 2 1 1 2.923 171.219 5 N4 5(C ) 3 O2 5(C ) 1 1 1 2.926 164.754 5 N1 6(G ) 3 O6 6(G ) 2 1 1 2.940 152.090 5 N2 6(G ) 3 N7 6(G ) 2 1 1 2.820 168.892 5 N1 7(G ) 3 O6 7(G ) 2 1 1 2.847 151.887 5 N2 7(G ) 3 N7 7(G ) 2 1 1 2.805 166.680 5 N3 8(T ) 3 O4 8(T ) 2 1 1 3.070 147.907 5 N1 2(G ) 4 O6 2(G ) 1 1 1 2.911 145.554 5 N2 2(G ) 4 N7 2(G ) 1 1 1 2.811 166.058 5 N1 3(G ) 4 O6 3(G ) 1 1 1 2.952 155.448 5 N2 3(G ) 4 N7 3(G ) 1 1 1 2.828 165.773 5 N1 4(G ) 4 O6 4(G ) 1 1 1 2.951 161.846 5 N2 4(G ) 4 N7 4(G ) 1 1 1 2.954 168.543 5 N4 5(C ) 4 O2 5(C ) 2 1 1 2.909 161.477 5 N1 6(G ) 4 O6 6(G ) 1 1 1 2.926 151.274 5 N2 6(G ) 4 N7 6(G ) 1 1 1 2.827 172.090 5 N1 7(G ) 4 O6 7(G ) 1 1 1 2.856 150.192 5 N2 7(G ) 4 N7 7(G ) 1 1 1 2.846 168.894 5 N3 8(T ) 4 O4 8(T ) 1 1 1 2.924 157.242 5 Angle cutoff (40.0 degrees suggested) Use only Watson Crick basepairing (false suggested) (y/n): Enter cvs file name (with path) for output of CalcCoPlanarBasesSet.: Doing CalcCoPlanarBasesSet with arguments: [45.0, true, 1evo_wc.csv] Trying to match bases to eachother for number of bases: 32 Considering number of hydrogen bonds: 48 WARNING: requested less than 1 new rows in getNewRowIdList: 0 Results contains number of sets of co-planar bases: 0 Results: Writing results to file: 1evo_wc.csv Wattos started at: April 20, 2007 11:46:55 AM CDT Wattos stopped at: April 20, 2007 11:46:57 AM CDT Wattos took (#ms): 2088