Program PRUEM PROGRAM PROEM PERFORMS AN EM-RUN FOR A NUMBER OF SOLUTE (PROTEIN) MOLECULES PLUS SOLVENT MOLECULES, USING : 1. A MOLECULAR TOPOLOGY FILE 2. DATA CHARACTERIZING THE EM-RUN 3. ATOMIC COORDINATES 4. CONSTRAINTS (IF NTC>1) 5. REFERENCE ATOM COORDINATES (IF NTR>0) 6. RESTRAINED ATOM SEQUENCE NUMBERS (IF NTR>0) 7. DISTANCE RESTRAINT ATOM PAIRS (IF NTDR>0) 8. RESTRAINED DIHEDRALS (IF NTDLR>0) TOPOLOGY clustal NRATT: 37 NRAA2: 286 NRP: 2649 NBTY: 86 NBONH: 535 NBON: 2146 NTTY: 236 NTHEH: 994 NTHE: 2909 NQTY: 55 NQHIH: 437 NQHI: 851 NPTY: 51 NPHIH: 98 NPHI: 1361 NCAG: 1626 NRATTQ: 1369 NRATT2: 703 NAEX: 6997 NRATT2: 703 NRATT2: 703 NRP: 2649 NRP: 2649 NAEX14: 4487 1. M O L E C U L A R T O P O L O G Y F I L E : clustal clustal 1 0 1 0 1 0 0.00000 0.00000 0.00000 90.00000 1 1000 0 2 0.00000 0.05000 0.10000 1 0 0.00100 1 2 2 99999 2649 2649 1 10 0.80000 0.99999 0.99999 0.20000 1.30000 1 10 0.80000 0.99999 0.99999 0.20000 1.30000 100 1 0 0 0.00000 0 0.00000 0.00000 0.00000 0.00000 0 0.00000 2. D A T A C H A R A C T E R I Z I N G T H E E M - R U N : clustal NPM NRP NSM NRAM NTX NTCX NTXO 1 2649 0 0 1 0 1 NTB X-, Y-, Z-BOX-LENGTHS BETA 0 0.00000 0.00000 0.00000 90.00000 NTEM NSTLIM NCYC INIT DELE DX0 DXM 1 1000 0 2 0.00000 0.05000 0.10000 NTC NTCC TOL 1 0 0.00100 NTF NTID NTN NSEQ NRE(1) NRE(2) NRE(3) NRE(4) 1 2 2 99999 2649 2649 2649 0.00000 NTNB NSNB RCUTP RSWI2 RCUT2 CELM RCUTL 1 10 0.80000 0.99999 0.99999 0.20000 1.30000 NTPR NTPP 100 1 NTR NTRX CHO 0 0 0.00000 NTDR CDIS DR0 DISH DISC 0 0.00000 0.00000 0.00000 0.00000 NTDLR CDLR 0 0.00000 3. A T O M I C C O O R D I N A T E S : clustal Subrutina runem Subrutina Force NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I