remark - parameter file PARAM19 -remark PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)remark TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)remark JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1set echo=false end!! - PEPTIDE GEOMETRY TO GIVE RAMACHANDRAN ET AL BBA 359:298 (1974)!! - PEPTIDE TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)!! - NONBONDED TERMS JORGENSEN JACS 103:3976 W/ RC1-4 = 1.80 EC1-4 = 0.1!!  The default h-bond exponents are now 6-repul 4-attr!! ++++++++ ATOMTYPE OS (IN METHYL ESTER) ADDED FOR CHARMM COURSE /LN ++++!! Switched from Slater-Kirkwood to simple mixing rules - AB!! Hbond parameters based on comparisons of dimer results with!!   ab initio calculations. - WER  12/19/84!! Grouping of atom types for VDW parameters - BRB 1/3/85bond C    C      450.0  1.38!  B. R. GELIN THESIS AMIDE AND DIPEPTIDESbond C    CH1E   405.0  1.52!  EXCEPT WHERE NOTED.  CH1E,CH2E,CH3E, AND CTbond C    CH2E   405.0  1.52!  ALL TREATED THE SAME. UREY BRADLEY TERMS ADDEDbond C    CH3E   405.0  1.52bond C    CR1E   450.0  1.38bond C    CT     405.0  1.53bond C    N      471.0  1.33bond C    NC2    400.0  1.33!  BOND LENGTH FROM PARMFIX9 FORCE K APROXIMATEbond C    NH1    471.0  1.33bond C    NH2    471.0  1.33bond C    NP     471.0  1.33bond C    NR     471.0  1.33bond C    O      580.0  1.23bond C    OC     580.0  1.23!  FORCE DECREASE AND LENGTH INCREASE FROM C Obond C    OH1    450.0  1.38!  FROM PARMFIX9 (NO VALUE IN GELIN THESIS)bond C    OS     292.0  1.43!  FROM DEP NORMAL MODE FITbond CH1E CH1E   225.0  1.53bond CH1E CH2E   225.0  1.52bond CH1E CH3E   225.0  1.52bond CH1E N      422.0  1.45bond CH1E NH1    422.0  1.45bond CH1E NH2    422.0  1.45bond CH1E NH3    422.0  1.45bond CH1E OH1    400.0  1.42!  FROM PARMFIX9 (NO VALUE IN GELIN THESIS)bond CH2E CH2E   225.0  1.52bond CH2E CH3E   225.0  1.54bond CH2E CR1E   250.0  1.45!  FROM WARSHEL AND KARPLUS 1972 JACS 96:5612bond CH2E N      422.0  1.45bond CH2E NH1    422.0  1.45bond CH2E NH2    422.0  1.45bond CH2E NH3    422.0  1.45bond CH2E OH1    400.0  1.42bond CH2E S      450.0  1.81!  FROM PARMFIX9bond CH2E SH1E   450.0  1.81bond CH3E NH1    422.0  1.49bond CH3E NR     422.0  1.49 ! FOR NETROPSINbond CH3E S      450.0  1.77!  FROM PARMFIX9bond CH3E OS     292.0  1.38!  FROM DEP NORMAL MODE FITbond CM   OM    1115.0  1.128!  FROM CAUGHEY ET AL(1978),CARBON MONOXIDEbond CR1E CR1E   450.0  1.38bond CR1E NH1    450.0  1.305bond CR1E NR     450.0  1.305bond CT   CT     200.0  1.53bond CT   N      422.0  1.45bond CT   NC2    422.0  1.45bond CT   NH1    422.0  1.45bond CT   NH2    422.0  1.45bond CT   NH3    422.0  1.45bond CT   OH1    400.0  1.42bond CT   S      450.0  1.81!bond FE   CM     258.0  1.79!   FROM KROEKER ET AL(JCP:72:4846)!bond FE   NP     500.0  2.09!bond FE   NR      65.0  1.98!   FROM NAGAI ET AL(1980)!bond FE   OM     250.0  1.8!    JUST A GUESS.bond H    NH1    405.0  0.98!  GELIN AND IR STRETCH 3200 CM 1bond H    NH2    405.0  0.98bond H    OH1    450.0  0.96!  FROM IR STRETCH 3400 CM 1bond HA   C      350.0  1.08bond HA   CT     300.0  1.08bond HC   NC2    405.0  1.00bond HC   NH1    405.0  0.98bond HC   NH3    405.0  1.04bond OC   S      400.0  1.43bond OM   OM     600.0  1.23!   STRETCHING CONSTANT JUST A GUESS.bond S    S      500.0  2.02angle C    C    C       70.0 106.5!  FROM B. R. GELIN THESIS WITH HARMONICangle C    C    CH2E    65.0 126.5!  PART OF F TERMS INCORPORATED. ATOMSangle C    C    CH3E    65.0 126.5!  WITH EXTENDED H COMPENSATED FOR LACKangle C    C    CR1E    70.0 122.5!  OF H ANGLES.angle C    C    CT      70.0 126.5angle C    C    HA      40.0 120.0!  AMIDE PARAMETERS FIT BY LEAST SQUARESangle C    C    NH1     65.0 109.0!  TO N-METHYL ACETAMIDE VIBRATIONS.angle C    C    NP      65.0 112.5!  MINIMIZATION OF N-METHYL ACETAMIDE.angle C    C    NR      65.0 112.5angle C    C    OH1     65.0 119.0angle C    C    O       65.0 119.0 ! FOR NETROPSINangle CH1E C    N       20.0 117.5angle CH1E C    NH1     20.0 117.5angle CH1E C    O       85.0 121.5angle CH1E C    OC      85.0 117.5angle CH1E C    OH1     85.0 120.0angle CH2E C    CR1E    70.0 121.5angle CH2E C    N       20.0 117.5angle CH2E C    NH1     20.0 117.5angle CH2E C    NH2     20.0 117.5angle CH2E C    NC2     20.0 117.5 ! FOR NETROPSINangle CH2E C    NR      60.0 116.0angle CH2E C    O       85.0 121.6angle CH2E C    OC      85.0 118.5angle CH2E C    OH1     85.0 120.0angle CH3E C    N       20.0 117.5angle CH3E C    NH1     20.0 117.5angle CH3E C    O       85.0 121.5angle CR1E C    CR1E    65.0 120.5angle CR1E C    NH1     65.0 110.5! USED ONLY IN HIS, NOT IT TRPangle CR1E C    NP      65.0 122.5angle CR1E C    NR      65.0 122.5angle CR1E C    OH1     65.0 119.0angle CT   C    N       20.0 117.5angle CT   C    NH1     20.0 117.5angle CT   C    NH2     20.0 117.5angle CT   C    O       85.0 121.5angle CT   C    OC      85.0 118.5angle CT   C    OH1     85.0 120.0angle HA   C    NH1     40.0 120.0angle HA   C    NH2     40.0 120.0angle HA   C    NR      40.0 120.0angle HA   C    O       85.0 121.5angle N    C    O       85.0 121.0angle NC2  C    NC2     70.0 120.0angle NC2  C    NH1     70.0 120.0angle NH1  C    NR      70.0 120.0angle NH1  C    O       65.0 121.0angle NH2  C    O       65.0 121.0angle O    C    OH1     85.0 120.0angle OC   C    OC      85.0 122.5angle OS   C    CH1E    70.0 125.3! FROM PARDNA10angle OS   C    CH2E    70.0 125.3!   - " -angle OS   C    O       70.0 120.0!   - " -angle C    CH1E CH1E    70.0 110.0angle C    CH1E CH2E    70.0 109.5angle C    CH1E CH3E    70.0 106.5angle C    CH1E N       45.0 111.6angle C    CH1E NH1     45.0 111.6angle C    CH1E NH2     45.0 111.6angle C    CH1E NH3     45.0 111.6angle CH1E CH1E CH2E    45.0 112.5angle CH1E CH1E CH3E    45.0 111.0angle CH1E CH1E NH1     50.0 110.0angle CH1E CH1E NH2     50.0 109.5angle CH1E CH1E NH3     50.0 107.5angle CH1E CH1E OH1     50.0 104.5angle CH2E CH1E CH3E    50.0 111.5angle CH2E CH1E N       65.0 104.0angle CH2E CH1E NH1     65.0 110.0angle CH2E CH1E NH2     65.0 110.0angle CH2E CH1E NH3     65.0 110.0angle CH3E CH1E CH3E    50.0 111.0angle CH3E CH1E NH1     65.0 108.5angle CH3E CH1E NH2     65.0 109.5angle CH3E CH1E NH3     65.0 109.5angle CH3E CH1E OH1     60.0 110.5angle C    CH2E CH1E    70.0 112.5angle C    CH2E CH2E    70.0 113.0angle C    CH2E NH1     70.0 111.6angle C    CH2E NH2     70.0 111.6angle C    CH2E NH3     70.0 111.6angle CH1E CH2E CH1E    45.0 117.0angle CH1E CH2E CH2E    45.0 112.5angle CH1E CH2E CH3E    45.0 113.0angle CH1E CH2E OH1     45.0 111.0angle CH3E CH2E OH1     45.0 111.0angle CH1E CH2E S       50.0 112.5angle CH1E CH2E SH1E    50.0 112.5angle CH2E CH2E CH2E    45.0 110.0angle CH2E CH2E CH3E    45.0 111.0angle CH2E CH2E N       65.0 105.0angle CH2E CH2E NH1     65.0 111.0angle CH2E CH2E NH2     65.0 109.5angle CH2E CH2E NH3     65.0 110.5angle CH2E CH2E S       50.0 112.5angle C    CR1E C       90.0 126.5angle C    CR1E CH2E    90.0 122.0angle C    CR1E CR1E    90.0 119.0angle C    CR1E NH1     90.0 109.5angle C    CR1E NR      90.0 106.5angle CR1E CR1E CR1E    90.0 120.5angle NH1  CR1E NH1     70.0 109.0angle NH1  CR1E NR      70.0 109.0angle C    CT   CT      70.0 109.5angle C    CT   HA      70.0 109.5angle C    CT   N       70.0 111.6angle C    CT   NH1     70.0 111.6angle C    CT   NH2     70.0 111.6angle C    CT   NH3     70.0 111.6angle CT   CT   CT      45.0 111.00angle CT   CT   HA      40.0 109.50angle CT   CT   N       65.0 105.00angle CT   CT   NC2     65.0 110.00angle CT   CT   NH1     65.0 110.00angle CT   CT   NH2     65.0 110.00angle CT   CT   NH3     65.0 110.00angle CT   CT   OH1     50.0 109.50