Read libraries from system resource. Wattos started at: April 20, 2007 11:48:33 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/pdb1juu.ent, PDB] Read total number of atoms from PDB formatted coordinate list: 15120 Tolerance (0.1 Angstrom suggested) Doing CalcBond with arguments: [0.1] Done. Checked number of potential pairs: 909 Found number of new bond candidates: 810 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: 32 Found number of new hydrogen bonds: 32 Atom Res#(Nam) Mol# Atom Res#(Nam) Mol# Model# Entry# Value_1 Value_2 RefValue RefSD Type Minimum Average Maximum Under cutoff N3 1(C ) 1 N3 1(C ) 2 1 1 2.894 153.578 5 N4 1(C ) 1 O2 1(C ) 2 1 1 2.918 155.017 5 N4 1(C ) 1 O2 2(C ) 2 1 1 2.783 140.359 5 N3 2(C ) 1 N3 2(C ) 2 1 1 2.914 155.034 5 N4 2(C ) 1 O2 2(C ) 2 1 1 2.904 153.663 5 N6 3(A ) 1 O2 3(T ) 2 1 1 2.927 162.593 5 N3 4(T ) 1 N1 4(A ) 2 1 1 2.878 142.822 5 N6 5(A ) 1 O2 5(T ) 2 1 1 3.138 171.097 5 N6 6(A ) 1 O2 6(T ) 2 1 1 2.980 166.268 5 N3 7(T ) 1 N1 7(A ) 2 1 1 2.909 158.279 5 N3 8(T ) 1 N1 8(A ) 2 1 1 2.901 155.388 5 N3 9(T ) 1 N1 9(A ) 2 1 1 2.918 158.323 5 N6 10(A ) 1 O2 10(T ) 2 1 1 3.025 137.656 5 N6 10(A ) 1 O2 11(C ) 2 1 1 2.819 138.883 5 N3 11(C ) 1 N3 11(C ) 2 1 1 2.879 161.132 5 N4 11(C ) 1 O2 11(C ) 2 1 1 3.076 158.638 5 N3 12(C ) 1 O2 12(C ) 2 1 1 3.240 128.321 5 N3 12(C ) 1 N3 12(C ) 2 1 1 2.900 159.168 5 N4 12(C ) 1 O2 12(C ) 2 1 1 2.915 158.135 5 N4 1(C ) 2 O2 1(C ) 1 1 1 2.917 164.896 5 N4 2(C ) 2 O2 2(C ) 1 1 1 2.909 165.286 5 N3 3(T ) 2 N1 3(A ) 1 1 1 2.894 154.383 5 N6 4(A ) 2 O2 4(T ) 1 1 1 3.154 168.275 5 N3 5(T ) 2 N1 5(A ) 1 1 1 2.882 153.219 5 N3 6(T ) 2 N1 6(A ) 1 1 1 2.895 161.522 5 N6 7(A ) 2 O2 7(T ) 1 1 1 3.101 164.857 5 N6 8(A ) 2 O2 8(T ) 1 1 1 3.037 166.213 5 N6 9(A ) 2 O2 9(T ) 1 1 1 2.921 163.868 5 N3 10(T ) 2 N1 10(A ) 1 1 1 2.916 160.514 5 N4 11(C ) 2 O2 11(C ) 1 1 1 2.903 163.757 5 N4 12(C ) 2 O2 12(C ) 1 1 1 3.103 170.690 5 N4 12(C ) 2 O2P 11(C ) 2 1 1 2.691 167.409 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, 1juu_wc.csv] Trying to match bases to eachother for number of bases: 24 Considering number of hydrogen bonds: 32 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: 1juu_wc.csv Wattos started at: April 20, 2007 11:48:33 AM CDT Wattos stopped at: April 20, 2007 11:48:35 AM CDT Wattos took (#ms): 1970