******************************************************************************* ** Site#: 28262 E-mail support: MrMOPAC@ATT.net Version 17.273W 64BITS ** ******************************************************************************* ** Cite this program as: MOPAC2016, Version: 17.273W, James J. P. Stewart, ** ** Stewart Computational Chemistry, web-site: HTTP://OpenMOPAC.net. ** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Mon Oct 02 10:22:25 2017 * * START_RES - STARTING RESIDUE NUMBERS DEFINED * Keyword: START_RES=(3A 1157A-2001) * GEO_DAT - DATA SET GEOMETRY IS IN FILE "3ZR0.PDB" * CHAINS - PDB CHAIN LETTERS EXPLICITLY DEFINED * Keyword: CHAINS=(A) * MOZYME - USE LOCALIZED M.O.s IN SOLVING THE SCF EQUATIONS * 0SCF - AFTER READING AND PRINTING DATA, STOP * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * OUTPUT - MINIMIZE OUTPUT * NOCOMMENTS - SUPPRESS PDB COMMENTS * HTML - WRITE HTML SCRIPT TO READ PDB FILE USING JSMOL ******************************************************************************* START_RES=(3A 1157A-2001) geo_dat="3ZR0.pdb" chains=(A) 0SCF HTML NOCOMMENTS output MOZYME Extract chain "A" from 3ZR0 and make it into a MOPAC data-set General Reference for PM7: "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013) http://www.springerlink.com/openurl.asp?genre=article&id=doi:10.1007/s00894-012-1667-x Empirical Formula: C817 N214 O382 S8 P = 1422 atoms RESIDUE SEQUENCE IN PROTEIN Chain: A 1 2 3 4 5 6 7 8 9 10 0 ALA SER ARG LEU TYR THR LEU VAL 10 LEU VAL LEU GLN PRO GLN ARG VAL LEU LEU 20 GLY MET LYS LYS ARG GLY PHE GLY ALA GLY 30 ARG TRP ASN GLY PHE GLY GLY LYS VAL GLN 40 GLU GLY GLU THR ILE GLU ASP GLY ALA ARG 50 ARG GLU LEU GLN GLU GLU SER GLY LEU THR 60 VAL ASP ALA LEU HIS LYS VAL GLY GLN ILE 70 VAL PHE GLU PHE VAL GLY GLU PRO GLU LEU 80 MET ASP VAL HIS VAL PHE CYS THR ASP SER 90 ILE GLN GLY THR PRO VAL GLU SER ASP GLU 100 MET ARG PRO CYS TRP PHE GLN LEU ASP GLN 110 ILE PRO PHE LYS ASP MET TRP PRO ASP ASP 120 SER TYR TRP PHE PRO LEU LEU LEU GLN LYS 130 LYS LYS PHE HIS GLY TYR PHE LYS PHE GLN 140 GLY GLN ASP THR ILE LEU ASP TYR THR LEU 150 ARG GLU VAL ASP THR VAL RESIDUE SEQUENCE IN PROTEIN Chain: A 0 ASRLYTLV LVLQPQRVLL GMKKRGFGAG RWNGFGGKVQ EGETIEDGAR 50 RELQEESGLT VDALHKVGQI VFEFVGEPEL MDVHVFCTDS IQGTPVESDE 100 MRPCWFQLDQ IPFKDMWPDD SYWFPLLLQK KKFHGYFKFQ GQDTILDYTL 150 REVDTV ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.33 SECONDS == MOPAC DONE ==