\-/ -/- PTRAJ: a utility for processing trajectory files /-\ \-/ Version: "AMBER 10.0 integrated" (2/15/2008) -/- Executable is: "ptraj" /-\ \-/ Residue labels: TRP GLU MET GLU ARG THR ASP ILE THR MET LYS HIE LYS LEU GLY GLY GLY GLN TYR GLY GLU VAL TYR GLU GLY VAL TRP LYS LYS TYR SER LEU THR VAL ALA VAL LYS THR LEU LYS GLU ASP THR MET GLU VAL GLU GLU PHE LEU LYS GLU ALA ALA VAL MET LYS GLU ILE LYS HIE PRO ASN LEU VAL GLN LEU LEU GLY VAL CYS THR ARG GLU PRO PRO PHE TYR ILE ILE THR GLU PHE MET THR TYR GLY ASN LEU LEU ASP TYR LEU ARG GLU CYS ASN ARG GLN GLU VAL ASN ALA VAL VAL LEU LEU TYR MET ALA THR GLN ILE SER SER ALA MET GLU TYR LEU GLU LYS LYS ASN PHE ILE HIE ARG ASP LEU ALA ALA ARG ASN CYS LEU VAL GLY GLU ASN HIE LEU VAL LYS VAL ALA ASP PHE GLY LEU SER ARG LEU MET THR GLY ASP THR TYR THR ALA HIE ALA GLY ALA LYS PHE PRO ILE LYS TRP THR ALA PRO GLU SER LEU ALA TYR ASN LYS PHE SER ILE LYS SER ASP VAL TRP ALA PHE GLY VAL LEU LEU TRP GLU ILE ALA THR TYR GLY MET SER PRO TYR PRO GLY ILE ASP LEU SER GLN VAL TYR GLU LEU LEU GLU LYS ASP TYR ARG MET GLU ARG PRO GLU GLY CYS PRO GLU LYS VAL TYR GLU LEU MET ARG ALA CYS TRP GLN TRP ASN PRO SER ASP ARG PRO SER PHE ALA GLU ILE HIE GLN ALA PHE GLU THR MET PHE GLN STI Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT ... WAT WAT WAT WAT WAT WAT WAT WAT Setting box to be an exact truncated octahedron, angle is 109.471221 PTRAJ: Processing input from "STDIN" ... PTRAJ: trajin ../../PROD/HYY_W_prod.mdcrd.bz2 Checking coordinates: ../../PROD/HYY_W_prod.mdcrd.bz2 PTRAJ: trajin ../../PROD/HYY_W_prod.mdcrd1.bz2 Checking coordinates: ../../PROD/HYY_W_prod.mdcrd1.bz2 PTRAJ: center :265 mass origin Mask [:265] represents 68 atoms PTRAJ: image origin center familiar Mask [*] represents 27607 atoms PTRAJ: rms first mass out rms_HYY_W_all time 10.0 :1-265 Mask [:1-265] represents 4334 atoms PTRAJ: rms first mass out rms_HYY_W_rec time 10.0 :1-264 Mask [:1-264] represents 4266 atoms PTRAJ: rms first mass out rms_HYY_W_bac time 10.0 :1-264@N,CA,C Mask [:1-264@N,CA,C] represents 792 atoms PTRAJ: rms first mass out rms_HYY_W_leg time 10.0 :265 Mask [:265] represents 68 atoms PTRAJ: average avg_HYY_W_W_prod_nowrap.pdb :1-265 pdb nowrap Mask [:1-265] represents 4334 atoms PTRAJ: strip :WAT Mask [:WAT] represents 23265 atoms PTRAJ: strip :Na+ Mask [:Na+] represents 8 atoms PTRAJ: trajout Strip_HYY_W_prod.mdcrd PTRAJ: go PTRAJ: Successfully read the input file. Coordinate processing will occur on 308 frames. Summary of I/O and actions follows: INPUT COORDINATE FILES File (../../PROD/HYY_W_prod.mdcrd.bz2) is an AMBER trajectory (with box info) with 148 sets File (../../PROD/HYY_W_prod.mdcrd1.bz2) is an AMBER trajectory (with box info) with 160 sets OUTPUT COORDINATE FILE File (Strip_HYY_W_prod.mdcrd) is an AMBER trajectory (with box info) ACTIONS 1> CENTER to origin via center of mass, atom selection follows :265 2> IMAGE familiar by molecule to origin using the center of mass, atom selection * (All atoms are selected) IMAGE familiar, center is at origin 3> RMS to first frame using mass weighting Dumping RMSd vs. time (with time interval 10.00) to a file named rms_HYY_W_all Atom selection follows :1-265 4> RMS to first frame using mass weighting Dumping RMSd vs. time (with time interval 10.00) to a file named rms_HYY_W_rec Atom selection follows :1-264 5> RMS to first frame using mass weighting Dumping RMSd vs. time (with time interval 10.00) to a file named rms_HYY_W_bac Atom selection follows :1-264@N,CA,C 6> RMS to first frame using mass weighting Dumping RMSd vs. time (with time interval 10.00) to a file named rms_HYY_W_leg Atom selection follows :265 7> AVERAGE: dumping the average of the coordinates to file avg_HYY_W_W_prod_nowrap.pdb start: 1 Stop [at final frame] Offset: 1 Atom selection :1-265 Output file information: File (avg_HYY_W_W_prod_nowrap.pdb) is a PDB file with no atom wrapping 8> STRIP: 23265 atoms will be removed from trajectory: :274-8028 9> STRIP: 8 atoms will be removed from trajectory: :266-273 Processing AMBER trajectory file ../../PROD/HYY_W_prod.mdcrd.bz2 Set 1 ................................................. Set 50 ................................................. Set 100 ................................................ Processing AMBER trajectory file ../../PROD/HYY_W_prod.mdcrd1.bz2 Set 1 ................................................. Set 50 ................................................. Set 100 ................................................. Set 150 ..........