remarks file toppar/dyes.top {topology for Cy3 and Cy5 fluorescent dyes} remarks For use with the dyes.param parameter file ! ! For use with the dyes.param parameter file ! ! The dye residues in this file were generated by ! PRODRG version 071121.0636 ! PRODRG written/copyrighted by Daan van Aalten ! and Alexander Schuettelkopf ! ! A. W. Schuettelkopf and D. M. F. van Aalten (2004). ! PRODRG - a tool for high-throughput crystallography ! of protein-ligand complexes. Acta Crystallogr. D60, 1355--1363. ! ! Author: Pavel Strop ! set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) set message=off echo=off end checkversion 1.3 !------------------------------------------------------------------------ AUTOGENERATE ANGLES=FALSE END MASS CHAA 15.0350 ! equivalent to CH3 MASS CHAX 14.0270 ! equivalent to CH2 MASS NHBV 14.0067 ! equivalent to NR5* MASS CHBQ 12.0110 ! equivalent to CB MASS CHAU 13.0190 ! equivalent to CR61 MASS CHAS 13.0190 ! equivalent to CR61 MASS CHBO 12.0110 ! equivalent to CB MASS SHBZ 32.0600 ! equivalent to SO MASS OHAM 15.9994 ! equivalent to OA MASS OHAN 15.9994 ! equivalent to OA MASS OHAL 15.9994 ! equivalent to OM MASS CHAW 13.0190 ! equivalent to CR61 MASS CHBS 12.0110 ! equivalent to CB MASS CHBX 12.0110 ! equivalent to CH0 MASS CHAD 15.0350 ! equivalent to CH3 MASS CHAE 15.0350 ! equivalent to CH3 MASS CHBM 12.0110 ! equivalent to CB MASS CHAQ 13.0190 ! equivalent to CR61 MASS CHAO 13.0190 ! equivalent to CR61 MASS CHAP 13.0190 ! equivalent to CR61 MASS CHBL 12.0110 ! equivalent to CB MASS CHBW 12.0110 ! equivalent to CH0 MASS CHAB 15.0350 ! equivalent to CH3 MASS CHAC 15.0350 ! equivalent to CH3 MASS CHBR 12.0110 ! equivalent to CB MASS CHAV 13.0190 ! equivalent to CR61 MASS CHBN 12.0110 ! equivalent to CB MASS SHBY 32.0600 ! equivalent to SO MASS OHAJ 15.9994 ! equivalent to OA MASS OHAK 15.9994 ! equivalent to OA MASS OHAI 15.9994 ! equivalent to OM MASS CHAR 13.0190 ! equivalent to CR61 MASS CHAT 13.0190 ! equivalent to CR61 MASS CHBP 12.0110 ! equivalent to CB MASS NHBU 14.0067 ! equivalent to NR5* MASS CHBG 14.0270 ! equivalent to CH2 MASS CHBA 14.0270 ! equivalent to CH2 MASS CHAY 14.0270 ! equivalent to CH2 MASS CHAZ 14.0270 ! equivalent to CH2 MASS CHBC 14.0270 ! equivalent to CH2 MASS CHBI 12.0110 ! equivalent to C MASS OHAF 15.9994 ! equivalent to O MASS NHBH 14.0067 ! equivalent to N MASS HHAA 1.0080 ! equivalent to H MASS CHBB 14.0270 ! equivalent to CH2 MASS CHBF 14.0270 ! equivalent to CH2 MASS NHBT 14.0067 ! equivalent to NR5* MASS CHBJ 12.0110 ! equivalent to CB MASS OHAG 15.9994 ! equivalent to O MASS CHBD 14.0270 ! equivalent to CH2 MASS CHBE 14.0270 ! equivalent to CH2 MASS CHBK 12.0110 ! equivalent to CB MASS OHAH 15.9994 ! equivalent to O Residue CY3 ! DRG GROUP ATOM CAA TYPE= CHAA CHARGE=-0.003 END ATOM CAX TYPE= CHAX CHARGE= 0.020 END ATOM NBV TYPE= NHBV CHARGE= 0.769 END ATOM CBQ TYPE= CHBQ CHARGE= 0.067 END ATOM CAU TYPE= CHAU CHARGE=-0.041 END ATOM CAS TYPE= CHAS CHARGE=-0.041 END ATOM CBO TYPE= CHBO CHARGE=-0.029 END ATOM SBZ TYPE= SHBZ CHARGE= 1.375 END ATOM OAM TYPE= OHAM CHARGE=-0.422 END ATOM OAN TYPE= OHAN CHARGE=-0.422 END ATOM OAL TYPE= OHAL CHARGE=-0.686 END ATOM CAW TYPE= CHAW CHARGE=-0.041 END ATOM CBS TYPE= CHBS CHARGE=-0.029 END ATOM CBX TYPE= CHBX CHARGE= 0.085 END ATOM CAD TYPE= CHAD CHARGE=-0.002 END ATOM CAE TYPE= CHAE CHARGE=-0.002 END ATOM CBM TYPE= CHBM CHARGE= 0.066 END ATOM CAQ TYPE= CHAQ CHARGE=-0.021 END ATOM CAO TYPE= CHAO CHARGE=-0.021 END ATOM CAP TYPE= CHAP CHARGE=-0.021 END ATOM CBL TYPE= CHBL CHARGE= 0.066 END ATOM CBW TYPE= CHBW CHARGE= 0.083 END ATOM CAB TYPE= CHAB CHARGE=-0.003 END ATOM CAC TYPE= CHAC CHARGE=-0.002 END ATOM CBR TYPE= CHBR CHARGE=-0.029 END ATOM CAV TYPE= CHAV CHARGE=-0.041 END ATOM CBN TYPE= CHBN CHARGE=-0.029 END ATOM SBY TYPE= SHBY CHARGE= 1.375 END ATOM OAJ TYPE= OHAJ CHARGE=-0.421 END ATOM OAK TYPE= OHAK CHARGE=-0.422 END ATOM OAI TYPE= OHAI CHARGE=-0.686 END ATOM CAR TYPE= CHAR CHARGE=-0.041 END ATOM CAT TYPE= CHAT CHARGE=-0.040 END ATOM CBP TYPE= CHBP CHARGE= 0.066 END ATOM NBU TYPE= NHBU CHARGE= 0.006 END ATOM CBG TYPE= CHBG CHARGE= 0.020 END ATOM CBA TYPE= CHBA CHARGE= 0.021 END ATOM CAY TYPE= CHAY CHARGE= 0.020 END ATOM CAZ TYPE= CHAZ CHARGE= 0.020 END ATOM CBC TYPE= CHBC CHARGE= 0.020 END ATOM CBI TYPE= CHBI CHARGE= 0.212 END ATOM OAF TYPE= OHAF CHARGE=-0.413 END ATOM NBH TYPE= NHBH CHARGE= 0.066 END ATOM HAA TYPE= HHAA CHARGE=-0.015 END ATOM CBB TYPE= CHBB CHARGE= 0.020 END ATOM CBF TYPE= CHBF CHARGE= 0.020 END ATOM NBT TYPE= NHBT CHARGE= 0.006 END ATOM CBJ TYPE= CHBJ CHARGE= 0.153 END ATOM OAG TYPE= OHAG CHARGE=-0.413 END ATOM CBD TYPE= CHBD CHARGE= 0.020 END ATOM CBE TYPE= CHBE CHARGE= 0.020 END ATOM CBK TYPE= CHBK CHARGE= 0.153 END ATOM OAH TYPE= OHAH CHARGE=-0.413 END BOND CAA CAX BOND CAX NBV BOND NBV CBQ BOND NBV CBM BOND CBQ CAU BOND CBQ CBS BOND CAU CAS BOND CAS CBO BOND CBO SBZ BOND CBO CAW BOND SBZ OAM BOND SBZ OAN BOND SBZ OAL BOND CAW CBS BOND CBS CBX BOND CBX CAD BOND CBX CAE BOND CBX CBM BOND CBM CAQ BOND CAQ CAO BOND CAO CAP BOND CAP CBL BOND CBL CBW BOND CBL NBU BOND CBW CAB BOND CBW CAC BOND CBW CBR BOND CBR CAV BOND CBR CBP BOND CAV CBN BOND CBN SBY BOND CBN CAR BOND SBY OAJ BOND SBY OAK BOND SBY OAI BOND CAR CAT BOND CAT CBP BOND CBP NBU BOND NBU CBG BOND CBG CBA BOND CBA CAY BOND CAY CAZ BOND CAZ CBC BOND CBC CBI BOND CBI OAF BOND CBI NBH BOND NBH HAA BOND NBH CBB BOND CBB CBF BOND CBF NBT BOND NBT CBJ BOND NBT CBK BOND CBJ OAG BOND CBJ CBD BOND CBD CBE BOND CBE CBK BOND CBK OAH ANGLE CAA CAX NBV ANGLE CAX NBV CBQ ANGLE CAX NBV CBM ANGLE CBQ NBV CBM ANGLE NBV CBQ CAU ANGLE NBV CBQ CBS ANGLE CAU CBQ CBS ANGLE CBQ CAU CAS ANGLE CAU CAS CBO ANGLE CAS CBO SBZ ANGLE CAS CBO CAW ANGLE SBZ CBO CAW ANGLE CBO SBZ OAM ANGLE CBO SBZ OAN ANGLE CBO SBZ OAL ANGLE OAM SBZ OAN ANGLE OAM SBZ OAL ANGLE OAN SBZ OAL ANGLE CBO CAW CBS ANGLE CBQ CBS CAW ANGLE CBQ CBS CBX ANGLE CAW CBS CBX ANGLE CBS CBX CAD ANGLE CBS CBX CAE ANGLE CBS CBX CBM ANGLE CAD CBX CAE ANGLE CAD CBX CBM ANGLE CAE CBX CBM ANGLE NBV CBM CBX ANGLE NBV CBM CAQ ANGLE CBX CBM CAQ ANGLE CBM CAQ CAO ANGLE CAQ CAO CAP ANGLE CAO CAP CBL ANGLE CAP CBL CBW ANGLE CAP CBL NBU ANGLE CBW CBL NBU ANGLE CBL CBW CAB ANGLE CBL CBW CAC ANGLE CBL CBW CBR ANGLE CAB CBW CAC ANGLE CAB CBW CBR ANGLE CAC CBW CBR ANGLE CBW CBR CAV ANGLE CBW CBR CBP ANGLE CAV CBR CBP ANGLE CBR CAV CBN ANGLE CAV CBN SBY ANGLE CAV CBN CAR ANGLE SBY CBN CAR ANGLE CBN SBY OAJ ANGLE CBN SBY OAK ANGLE CBN SBY OAI ANGLE OAJ SBY OAK ANGLE OAJ SBY OAI ANGLE OAK SBY OAI ANGLE CBN CAR CAT ANGLE CAR CAT CBP ANGLE CBR CBP CAT ANGLE CBR CBP NBU ANGLE CAT CBP NBU ANGLE CBL NBU CBP ANGLE CBL NBU CBG ANGLE CBP NBU CBG ANGLE NBU CBG CBA ANGLE CBG CBA CAY ANGLE CBA CAY CAZ ANGLE CAY CAZ CBC ANGLE CAZ CBC CBI ANGLE CBC CBI OAF ANGLE CBC CBI NBH ANGLE OAF CBI NBH ANGLE CBI NBH HAA ANGLE CBI NBH CBB ANGLE HAA NBH CBB ANGLE NBH CBB CBF ANGLE CBB CBF NBT ANGLE CBF NBT CBJ ANGLE CBF NBT CBK ANGLE CBJ NBT CBK ANGLE NBT CBJ OAG ANGLE NBT CBJ CBD ANGLE OAG CBJ CBD ANGLE CBJ CBD CBE ANGLE CBD CBE CBK ANGLE NBT CBK CBE ANGLE NBT CBK OAH ANGLE CBE CBK OAH IMPROPER NBV CAX CBQ CBM IMPROPER CBQ CBS CAU NBV IMPROPER CBO CAW SBZ CAS IMPROPER CBS CBQ CBX CAW IMPROPER CBM CAQ CBX NBV IMPROPER CBL CAP CBW NBU IMPROPER CBR CBW CBP CAV IMPROPER CBN CAR SBY CAV IMPROPER CBP CBR CAT NBU IMPROPER NBU CBL CBP CBG IMPROPER CBI CBC NBH OAF IMPROPER NBH CBI HAA CBB IMPROPER NBT CBF CBJ CBK IMPROPER CBJ NBT CBD OAG IMPROPER CBK NBT CBE OAH IMPROPER SBZ CBO OAN OAM IMPROPER CBX CBS CAE CAD IMPROPER CBW CBL CAB CAC IMPROPER SBY CBN OAK OAJ IMPROPER CBQ CAU CAS CBO IMPROPER CAU CAS CBO CAW IMPROPER CAS CBO CAW CBS IMPROPER CBO CAW CBS CBQ IMPROPER CAW CBS CBQ CAU IMPROPER CBS CBQ CAU CAS IMPROPER CBR CAV CBN CAR IMPROPER CAV CBN CAR CAT IMPROPER CBN CAR CAT CBP IMPROPER CAR CAT CBP CBR IMPROPER CAT CBP CBR CAV IMPROPER CBP CBR CAV CBN DIHEDRAL CAA CAX NBV CBM DIHEDRAL CAX NBV CBQ CBS DIHEDRAL CAX NBV CBM CAQ DIHEDRAL CAS CBO SBZ OAL DIHEDRAL CBQ CBS CBX CBM DIHEDRAL CBS CBX CBM CAQ DIHEDRAL NBV CBM CAQ CAO DIHEDRAL CBM CAQ CAO CAP DIHEDRAL CAQ CAO CAP CBL DIHEDRAL NBU CBL CAP CAO DIHEDRAL CAP CBL CBW CBR DIHEDRAL CAP CBL NBU CBG DIHEDRAL CBL CBW CBR CBP DIHEDRAL CAV CBN SBY OAI DIHEDRAL CBR CBP NBU CBG DIHEDRAL CBL NBU CBG CBA DIHEDRAL CAY CBA CBG NBU DIHEDRAL CAZ CAY CBA CBG DIHEDRAL CBC CAZ CAY CBA DIHEDRAL CBI CBC CAZ CAY DIHEDRAL CAZ CBC CBI NBH DIHEDRAL CBC CBI NBH CBB DIHEDRAL CBF CBB NBH CBI DIHEDRAL NBT CBF CBB NBH DIHEDRAL CBB CBF NBT CBK DIHEDRAL CBF NBT CBJ CBD DIHEDRAL CBF NBT CBK OAH DIHEDRAL NBT CBJ CBD CBE DIHEDRAL CBK CBE CBD CBJ DIHEDRAL OAH CBK CBE CBD END !------------------------------------------------------------------------ MASS C_AA 15.0350 ! equivalent to CH3 MASS C_AZ 14.0270 ! equivalent to CH2 MASS N_BX 14.0067 ! equivalent to NR5* MASS C_BS 12.0110 ! equivalent to CB MASS C_AW 13.0190 ! equivalent to CR61 MASS C_AU 13.0190 ! equivalent to CR61 MASS C_BQ 12.0110 ! equivalent to CB MASS S_CB 32.0600 ! equivalent to SO MASS O_AM 15.9994 ! equivalent to OA MASS O_AN 15.9994 ! equivalent to OA MASS O_AL 15.9994 ! equivalent to OM MASS C_AY 13.0190 ! equivalent to CR61 MASS C_BU 12.0110 ! equivalent to CB MASS C_BZ 12.0110 ! equivalent to CH0 MASS C_AD 15.0350 ! equivalent to CH3 MASS C_AE 15.0350 ! equivalent to CH3 MASS C_BO 12.0110 ! equivalent to CB MASS C_AS 13.0190 ! equivalent to CR61 MASS C_AQ 13.0190 ! equivalent to CR61 MASS C_AO 13.0190 ! equivalent to CR61 MASS C_AP 13.0190 ! equivalent to CR61 MASS C_AR 13.0190 ! equivalent to CR61 MASS C_BN 12.0110 ! equivalent to CB MASS C_BY 12.0110 ! equivalent to CH0 MASS C_AB 15.0350 ! equivalent to CH3 MASS C_AC 15.0350 ! equivalent to CH3 MASS C_BT 12.0110 ! equivalent to CB MASS C_AX 13.0190 ! equivalent to CR61 MASS C_BP 12.0110 ! equivalent to CB MASS S_CA 32.0600 ! equivalent to SO MASS O_AJ 15.9994 ! equivalent to OA MASS O_AK 15.9994 ! equivalent to OA MASS O_AI 15.9994 ! equivalent to OM MASS C_AT 13.0190 ! equivalent to CR61 MASS C_AV 13.0190 ! equivalent to CR61 MASS C_BR 12.0110 ! equivalent to CB MASS N_BW 14.0067 ! equivalent to NR5* MASS C_BI 14.0270 ! equivalent to CH2 MASS C_BC 14.0270 ! equivalent to CH2 MASS C_BA 14.0270 ! equivalent to CH2 MASS C_BB 14.0270 ! equivalent to CH2 MASS C_BE 14.0270 ! equivalent to CH2 MASS C_BK 12.0110 ! equivalent to C MASS O_AF 15.9994 ! equivalent to O MASS N_BJ 14.0067 ! equivalent to N MASS H_AA 1.0080 ! equivalent to H MASS C_BD 14.0270 ! equivalent to CH2 MASS C_BH 14.0270 ! equivalent to CH2 MASS N_BV 14.0067 ! equivalent to NR5* MASS C_BL 12.0110 ! equivalent to CB MASS O_AG 15.9994 ! equivalent to O MASS C_BF 14.0270 ! equivalent to CH2 MASS C_BG 14.0270 ! equivalent to CH2 MASS C_BM 12.0110 ! equivalent to CB MASS O_AH 15.9994 ! equivalent to O Residue CY5 ! DQG GROUP ATOM CAA TYPE= C_AA CHARGE=-0.002 END ATOM CAZ TYPE= C_AZ CHARGE= 0.022 END ATOM NBX TYPE= N_BX CHARGE= 0.769 END ATOM CBS TYPE= C_BS CHARGE= 0.066 END ATOM CAW TYPE= C_AW CHARGE=-0.039 END ATOM CAU TYPE= C_AU CHARGE=-0.039 END ATOM CBQ TYPE= C_BQ CHARGE=-0.028 END ATOM SCB TYPE= S_CB CHARGE= 1.375 END ATOM OAM TYPE= O_AM CHARGE=-0.422 END ATOM OAN TYPE= O_AN CHARGE=-0.422 END ATOM OAL TYPE= O_AL CHARGE=-0.686 END ATOM CAY TYPE= C_AY CHARGE=-0.039 END ATOM CBU TYPE= C_BU CHARGE=-0.028 END ATOM CBZ TYPE= C_BZ CHARGE= 0.084 END ATOM CAD TYPE= C_AD CHARGE=-0.002 END ATOM CAE TYPE= C_AE CHARGE=-0.002 END ATOM CBO TYPE= C_BO CHARGE= 0.066 END ATOM CAS TYPE= C_AS CHARGE=-0.020 END ATOM CAQ TYPE= C_AQ CHARGE=-0.020 END ATOM CAO TYPE= C_AO CHARGE=-0.020 END ATOM CAP TYPE= C_AP CHARGE=-0.020 END ATOM CAR TYPE= C_AR CHARGE=-0.020 END ATOM CBN TYPE= C_BN CHARGE= 0.066 END ATOM CBY TYPE= C_BY CHARGE= 0.084 END ATOM CAB TYPE= C_AB CHARGE=-0.002 END ATOM CAC TYPE= C_AC CHARGE=-0.002 END ATOM CBT TYPE= C_BT CHARGE=-0.028 END ATOM CAX TYPE= C_AX CHARGE=-0.039 END ATOM CBP TYPE= C_BP CHARGE=-0.028 END ATOM SCA TYPE= S_CA CHARGE= 1.375 END ATOM OAJ TYPE= O_AJ CHARGE=-0.422 END ATOM OAK TYPE= O_AK CHARGE=-0.422 END ATOM OAI TYPE= O_AI CHARGE=-0.686 END ATOM CAT TYPE= C_AT CHARGE=-0.039 END ATOM CAV TYPE= C_AV CHARGE=-0.039 END ATOM CBR TYPE= C_BR CHARGE= 0.066 END ATOM NBW TYPE= N_BW CHARGE= 0.007 END ATOM CBI TYPE= C_BI CHARGE= 0.022 END ATOM CBC TYPE= C_BC CHARGE= 0.022 END ATOM CBA TYPE= C_BA CHARGE= 0.022 END ATOM CBB TYPE= C_BB CHARGE= 0.022 END ATOM CBE TYPE= C_BE CHARGE= 0.022 END ATOM CBK TYPE= C_BK CHARGE= 0.213 END ATOM OAF TYPE= O_AF CHARGE=-0.413 END ATOM NBJ TYPE= N_BJ CHARGE= 0.066 END ATOM HAA TYPE= H_AA CHARGE=-0.015 END ATOM CBD TYPE= C_BD CHARGE= 0.022 END ATOM CBH TYPE= C_BH CHARGE= 0.022 END ATOM NBV TYPE= N_BV CHARGE= 0.007 END ATOM CBL TYPE= C_BL CHARGE= 0.153 END ATOM OAG TYPE= O_AG CHARGE=-0.413 END ATOM CBF TYPE= C_BF CHARGE= 0.022 END ATOM CBG TYPE= C_BG CHARGE= 0.022 END ATOM CBM TYPE= C_BM CHARGE= 0.153 END ATOM OAH TYPE= O_AH CHARGE=-0.413 END BOND CAA CAZ BOND CAZ NBX BOND NBX CBS BOND NBX CBO BOND CBS CAW BOND CBS CBU BOND CAW CAU BOND CAU CBQ BOND CBQ SCB BOND CBQ CAY BOND SCB OAM BOND SCB OAN BOND SCB OAL BOND CAY CBU BOND CBU CBZ BOND CBZ CAD BOND CBZ CAE BOND CBZ CBO BOND CBO CAS BOND CAS CAQ BOND CAQ CAO BOND CAO CAP BOND CAP CAR BOND CAR CBN BOND CBN CBY BOND CBN NBW BOND CBY CAB BOND CBY CAC BOND CBY CBT BOND CBT CAX BOND CBT CBR BOND CAX CBP BOND CBP SCA BOND CBP CAT BOND SCA OAJ BOND SCA OAK BOND SCA OAI BOND CAT CAV BOND CAV CBR BOND CBR NBW BOND NBW CBI BOND CBI CBC BOND CBC CBA BOND CBA CBB BOND CBB CBE BOND CBE CBK BOND CBK OAF BOND CBK NBJ BOND NBJ HAA BOND NBJ CBD BOND CBD CBH BOND CBH NBV BOND NBV CBL BOND NBV CBM BOND CBL OAG BOND CBL CBF BOND CBF CBG BOND CBG CBM BOND CBM OAH ANGLE CAA CAZ NBX ANGLE CAZ NBX CBS ANGLE CAZ NBX CBO ANGLE CBS NBX CBO ANGLE NBX CBS CAW ANGLE NBX CBS CBU ANGLE CAW CBS CBU ANGLE CBS CAW CAU ANGLE CAW CAU CBQ ANGLE CAU CBQ SCB ANGLE CAU CBQ CAY ANGLE SCB CBQ CAY ANGLE CBQ SCB OAM ANGLE CBQ SCB OAN ANGLE CBQ SCB OAL ANGLE OAM SCB OAN ANGLE OAM SCB OAL ANGLE OAN SCB OAL ANGLE CBQ CAY CBU ANGLE CBS CBU CAY ANGLE CBS CBU CBZ ANGLE CAY CBU CBZ ANGLE CBU CBZ CAD ANGLE CBU CBZ CAE ANGLE CBU CBZ CBO ANGLE CAD CBZ CAE ANGLE CAD CBZ CBO ANGLE CAE CBZ CBO ANGLE NBX CBO CBZ ANGLE NBX CBO CAS ANGLE CBZ CBO CAS ANGLE CBO CAS CAQ ANGLE CAS CAQ CAO ANGLE CAQ CAO CAP ANGLE CAO CAP CAR ANGLE CAP CAR CBN ANGLE CAR CBN CBY ANGLE CAR CBN NBW ANGLE CBY CBN NBW ANGLE CBN CBY CAB ANGLE CBN CBY CAC ANGLE CBN CBY CBT ANGLE CAB CBY CAC ANGLE CAB CBY CBT ANGLE CAC CBY CBT ANGLE CBY CBT CAX ANGLE CBY CBT CBR ANGLE CAX CBT CBR ANGLE CBT CAX CBP ANGLE CAX CBP SCA ANGLE CAX CBP CAT ANGLE SCA CBP CAT ANGLE CBP SCA OAJ ANGLE CBP SCA OAK ANGLE CBP SCA OAI ANGLE OAJ SCA OAK ANGLE OAJ SCA OAI ANGLE OAK SCA OAI ANGLE CBP CAT CAV ANGLE CAT CAV CBR ANGLE CBT CBR CAV ANGLE CBT CBR NBW ANGLE CAV CBR NBW ANGLE CBN NBW CBR ANGLE CBN NBW CBI ANGLE CBR NBW CBI ANGLE NBW CBI CBC ANGLE CBI CBC CBA ANGLE CBC CBA CBB ANGLE CBA CBB CBE ANGLE CBB CBE CBK ANGLE CBE CBK OAF ANGLE CBE CBK NBJ ANGLE OAF CBK NBJ ANGLE CBK NBJ HAA ANGLE CBK NBJ CBD ANGLE HAA NBJ CBD ANGLE NBJ CBD CBH ANGLE CBD CBH NBV ANGLE CBH NBV CBL ANGLE CBH NBV CBM ANGLE CBL NBV CBM ANGLE NBV CBL OAG ANGLE NBV CBL CBF ANGLE OAG CBL CBF ANGLE CBL CBF CBG ANGLE CBF CBG CBM ANGLE NBV CBM CBG ANGLE NBV CBM OAH ANGLE CBG CBM OAH IMPROPER NBX CAZ CBS CBO IMPROPER CBS CBU CAW NBX IMPROPER CBQ CAY SCB CAU IMPROPER CBU CBS CBZ CAY IMPROPER CBO CAS CBZ NBX IMPROPER CBN CAR CBY NBW IMPROPER CBT CBY CBR CAX IMPROPER CBP CAT SCA CAX IMPROPER CBR CBT CAV NBW IMPROPER NBW CBN CBR CBI IMPROPER CBK CBE NBJ OAF IMPROPER NBJ CBK HAA CBD IMPROPER NBV CBH CBL CBM IMPROPER CBL NBV CBF OAG IMPROPER CBM NBV CBG OAH IMPROPER SCB CBQ OAN OAM IMPROPER CBZ CBU CAE CAD IMPROPER CBY CBN CAB CAC IMPROPER SCA CBP OAK OAJ IMPROPER CBS CAW CAU CBQ IMPROPER CAW CAU CBQ CAY IMPROPER CAU CBQ CAY CBU IMPROPER CBQ CAY CBU CBS IMPROPER CAY CBU CBS CAW IMPROPER CBU CBS CAW CAU IMPROPER CBT CAX CBP CAT IMPROPER CAX CBP CAT CAV IMPROPER CBP CAT CAV CBR IMPROPER CAT CAV CBR CBT IMPROPER CAV CBR CBT CAX IMPROPER CBR CBT CAX CBP DIHEDRAL CAA CAZ NBX CBO DIHEDRAL CAZ NBX CBS CBU DIHEDRAL CAZ NBX CBO CAS DIHEDRAL CAU CBQ SCB OAL DIHEDRAL CBS CBU CBZ CBO DIHEDRAL CBU CBZ CBO CAS DIHEDRAL NBX CBO CAS CAQ DIHEDRAL CBO CAS CAQ CAO DIHEDRAL CAS CAQ CAO CAP DIHEDRAL CAQ CAO CAP CAR DIHEDRAL CAO CAP CAR CBN DIHEDRAL NBW CBN CAR CAP DIHEDRAL CAR CBN CBY CBT DIHEDRAL CAR CBN NBW CBI DIHEDRAL CBN CBY CBT CBR DIHEDRAL CAX CBP SCA OAI DIHEDRAL CBT CBR NBW CBI DIHEDRAL CBN NBW CBI CBC DIHEDRAL CBA CBC CBI NBW DIHEDRAL CBB CBA CBC CBI DIHEDRAL CBE CBB CBA CBC DIHEDRAL CBK CBE CBB CBA DIHEDRAL CBB CBE CBK NBJ DIHEDRAL CBE CBK NBJ CBD DIHEDRAL CBH CBD NBJ CBK DIHEDRAL NBV CBH CBD NBJ DIHEDRAL CBD CBH NBV CBM DIHEDRAL CBH NBV CBL CBF DIHEDRAL CBH NBV CBM OAH DIHEDRAL NBV CBL CBF CBG DIHEDRAL CBM CBG CBF CBL DIHEDRAL OAH CBM CBG CBF END mass SC 32.0600 PREsidue PCY3 GROUp MODIfy ATOM 1CB CHARge=0.00 END MODIfy ATOM 1SG TYPE=SC CHARge=0.00 END ADD BOND 2CBE 1SG ADD ANGLe 1CB 1SG 2CBE ADD ANGLe 1SG 2CBE 2CBK ADD ANGLe 1SG 2CBE 2CBD END PREsidue PCY5 GROUp MODIfy ATOM 1CB CHARge=0.00 END MODIfy ATOM 1SG TYPE=SC CHARge=0.00 END ADD BOND 2CBF 1SG ADD ANGLe 1CB 1SG 2CBF ADD ANGLe 1SG 2CBF 2CBL ADD ANGLe 1SG 2CBF 2CBG END set message=$old_message echo=$old_echo end