remarks file toppar/dyes.param {parameters for Cy3 and Cy5 fluorescent remarks dyes} remarks For use with the dyes.top topology file ! ! The parameters 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 !------------------------------------------------------------------------ evaluate ($pd_x = 1.0) eval ($pd_v=$pd_x* 16000.0) BOND CHAA CHAX $pd_v 1.530 eval ($pd_v=$pd_x* 18000.0) BOND CHAX NHBV $pd_v 1.470 eval ($pd_v=$pd_x* 20000.0) BOND NHBV CHBQ $pd_v 1.330 eval ($pd_v=$pd_x* 20000.0) BOND NHBV CHBM $pd_v 1.330 eval ($pd_v=$pd_x* 20000.0) BOND CHBQ CHAU $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHBQ CHBS $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHAU CHAS $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHAS CHBO $pd_v 1.390 eval ($pd_v=$pd_x* 12520.0) BOND CHBO SHBZ $pd_v 1.750 eval ($pd_v=$pd_x* 20000.0) BOND CHBO CHAW $pd_v 1.390 eval ($pd_v=$pd_x* 16000.0) BOND SHBZ OHAM $pd_v 1.430 eval ($pd_v=$pd_x* 16000.0) BOND SHBZ OHAN $pd_v 1.430 eval ($pd_v=$pd_x* 18000.0) BOND SHBZ OHAL $pd_v 1.500 eval ($pd_v=$pd_x* 20000.0) BOND CHAW CHBS $pd_v 1.390 eval ($pd_v=$pd_x* 16000.0) BOND CHBS CHBX $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHBX CHAD $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHBX CHAE $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHBX CHBM $pd_v 1.530 eval ($pd_v=$pd_x* 20000.0) BOND CHBM CHAQ $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHAQ CHAO $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHAO CHAP $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHAP CHBL $pd_v 1.390 eval ($pd_v=$pd_x* 16000.0) BOND CHBL CHBW $pd_v 1.530 eval ($pd_v=$pd_x* 20000.0) BOND CHBL NHBU $pd_v 1.330 eval ($pd_v=$pd_x* 16000.0) BOND CHBW CHAB $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHBW CHAC $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHBW CHBR $pd_v 1.530 eval ($pd_v=$pd_x* 20000.0) BOND CHBR CHAV $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHBR CHBP $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHAV CHBN $pd_v 1.390 eval ($pd_v=$pd_x* 12520.0) BOND CHBN SHBY $pd_v 1.750 eval ($pd_v=$pd_x* 20000.0) BOND CHBN CHAR $pd_v 1.390 eval ($pd_v=$pd_x* 16000.0) BOND SHBY OHAJ $pd_v 1.430 eval ($pd_v=$pd_x* 16000.0) BOND SHBY OHAK $pd_v 1.430 eval ($pd_v=$pd_x* 18000.0) BOND SHBY OHAI $pd_v 1.500 eval ($pd_v=$pd_x* 20000.0) BOND CHAR CHAT $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHAT CHBP $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND CHBP NHBU $pd_v 1.330 eval ($pd_v=$pd_x* 18000.0) BOND NHBU CHBG $pd_v 1.470 eval ($pd_v=$pd_x* 16000.0) BOND CHBG CHBA $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHBA CHAY $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHAY CHAZ $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHAZ CHBC $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHBC CHBI $pd_v 1.530 eval ($pd_v=$pd_x* 24000.0) BOND CHBI OHAF $pd_v 1.230 eval ($pd_v=$pd_x* 20000.0) BOND CHBI NHBH $pd_v 1.330 eval ($pd_v=$pd_x* 17900.0) BOND NHBH HHAA $pd_v 1.000 eval ($pd_v=$pd_x* 18000.0) BOND NHBH CHBB $pd_v 1.470 eval ($pd_v=$pd_x* 16000.0) BOND CHBB CHBF $pd_v 1.530 eval ($pd_v=$pd_x* 18000.0) BOND CHBF NHBT $pd_v 1.470 eval ($pd_v=$pd_x* 20000.0) BOND NHBT CHBJ $pd_v 1.330 eval ($pd_v=$pd_x* 20000.0) BOND NHBT CHBK $pd_v 1.330 eval ($pd_v=$pd_x* 24000.0) BOND CHBJ OHAG $pd_v 1.230 eval ($pd_v=$pd_x* 16000.0) BOND CHBJ CHBD $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHBD CHBE $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND CHBE CHBK $pd_v 1.530 eval ($pd_v=$pd_x* 24000.0) BOND CHBK OHAH $pd_v 1.230 eval ($pd_v=$pd_x* 880.0) ANGLE CHAA CHAX NHBV $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE CHAX NHBV CHBQ $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAX NHBV CHBM $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBQ NHBV CHBM $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE NHBV CHBQ CHAU $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE NHBV CHBQ CHBS $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAU CHBQ CHBS $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBQ CHAU CHAS $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAU CHAS CHBO $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAS CHBO SHBZ $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAS CHBO CHAW $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE SHBZ CHBO CHAW $pd_v 120.000 eval ($pd_v=$pd_x* 880.0) ANGLE CHBO SHBZ OHAM $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE CHBO SHBZ OHAN $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE CHBO SHBZ OHAL $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE OHAM SHBZ OHAN $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE OHAM SHBZ OHAL $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE OHAN SHBZ OHAL $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE CHBO CHAW CHBS $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBQ CHBS CHAW $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBQ CHBS CHBX $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAW CHBS CHBX $pd_v 132.000 eval ($pd_v=$pd_x* 760.0) ANGLE CHBS CHBX CHAD $pd_v 109.500 eval ($pd_v=$pd_x* 760.0) ANGLE CHBS CHBX CHAE $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE CHBS CHBX CHBM $pd_v 104.000 eval ($pd_v=$pd_x* 880.0) ANGLE CHAD CHBX CHAE $pd_v 111.000 eval ($pd_v=$pd_x* 760.0) ANGLE CHAD CHBX CHBM $pd_v 109.500 eval ($pd_v=$pd_x* 760.0) ANGLE CHAE CHBX CHBM $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE NHBV CHBM CHBX $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE NHBV CHBM CHAQ $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBX CHBM CHAQ $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBM CHAQ CHAO $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAQ CHAO CHAP $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAO CHAP CHBL $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAP CHBL CHBW $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAP CHBL NHBU $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBW CHBL NHBU $pd_v 108.000 eval ($pd_v=$pd_x* 760.0) ANGLE CHBL CHBW CHAB $pd_v 109.500 eval ($pd_v=$pd_x* 760.0) ANGLE CHBL CHBW CHAC $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE CHBL CHBW CHBR $pd_v 104.000 eval ($pd_v=$pd_x* 880.0) ANGLE CHAB CHBW CHAC $pd_v 111.000 eval ($pd_v=$pd_x* 760.0) ANGLE CHAB CHBW CHBR $pd_v 109.500 eval ($pd_v=$pd_x* 760.0) ANGLE CHAC CHBW CHBR $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE CHBW CHBR CHAV $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBW CHBR CHBP $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAV CHBR CHBP $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBR CHAV CHBN $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAV CHBN SHBY $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAV CHBN CHAR $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE SHBY CHBN CHAR $pd_v 120.000 eval ($pd_v=$pd_x* 880.0) ANGLE CHBN SHBY OHAJ $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE CHBN SHBY OHAK $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE CHBN SHBY OHAI $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE OHAJ SHBY OHAK $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE OHAJ SHBY OHAI $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE OHAK SHBY OHAI $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE CHBN CHAR CHAT $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAR CHAT CHBP $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBR CHBP CHAT $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBR CHBP NHBU $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHAT CHBP NHBU $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBL NHBU CHBP $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBL NHBU CHBG $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBP NHBU CHBG $pd_v 120.000 eval ($pd_v=$pd_x* 880.0) ANGLE NHBU CHBG CHBA $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE CHBG CHBA CHAY $pd_v 111.000 eval ($pd_v=$pd_x* 880.0) ANGLE CHBA CHAY CHAZ $pd_v 111.000 eval ($pd_v=$pd_x* 880.0) ANGLE CHAY CHAZ CHBC $pd_v 111.000 eval ($pd_v=$pd_x* 880.0) ANGLE CHAZ CHBC CHBI $pd_v 111.000 eval ($pd_v=$pd_x* 960.0) ANGLE CHBC CHBI OHAF $pd_v 121.000 eval ($pd_v=$pd_x* 960.0) ANGLE CHBC CHBI NHBH $pd_v 115.000 eval ($pd_v=$pd_x* 960.0) ANGLE OHAF CHBI NHBH $pd_v 124.000 eval ($pd_v=$pd_x* 560.0) ANGLE CHBI NHBH HHAA $pd_v 123.000 eval ($pd_v=$pd_x* 960.0) ANGLE CHBI NHBH CHBB $pd_v 122.000 eval ($pd_v=$pd_x* 720.0) ANGLE HHAA NHBH CHBB $pd_v 115.000 eval ($pd_v=$pd_x* 880.0) ANGLE NHBH CHBB CHBF $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE CHBB CHBF NHBT $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE CHBF NHBT CHBJ $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBF NHBT CHBK $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBJ NHBT CHBK $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE NHBT CHBJ OHAG $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE NHBT CHBJ CHBD $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE OHAG CHBJ CHBD $pd_v 120.000 eval ($pd_v=$pd_x* 880.0) ANGLE CHBJ CHBD CHBE $pd_v 104.000 eval ($pd_v=$pd_x* 880.0) ANGLE CHBD CHBE CHBK $pd_v 104.000 eval ($pd_v=$pd_x* 800.0) ANGLE NHBT CHBK CHBE $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE NHBT CHBK OHAH $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE CHBE CHBK OHAH $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) IMPR NHBV CHAX CHBQ CHBM $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBQ CHBS CHAU NHBV $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBO CHAW SHBZ CHAS $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBS CHBQ CHBX CHAW $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBM CHAQ CHBX NHBV $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBL CHAP CHBW NHBU $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBR CHBW CHBP CHAV $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBN CHAR SHBY CHAV $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBP CHBR CHAT NHBU $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR NHBU CHBL CHBP CHBG $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBI CHBC NHBH OHAF $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR NHBH CHBI HHAA CHBB $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR NHBT CHBF CHBJ CHBK $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBJ NHBT CHBD OHAG $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBK NHBT CHBE OHAH $pd_v 0 0.000 eval ($pd_v=$pd_x* 400.0) IMPR SHBZ CHBO OHAN OHAM $pd_v 0 35.264 eval ($pd_v=$pd_x* 400.0) IMPR CHBX CHBS CHAE CHAD $pd_v 0 35.264 eval ($pd_v=$pd_x* 400.0) IMPR CHBW CHBL CHAB CHAC $pd_v 0 35.264 eval ($pd_v=$pd_x* 400.0) IMPR SHBY CHBN OHAK OHAJ $pd_v 0 35.264 eval ($pd_v=$pd_x* 800.0) IMPR CHBQ CHAU CHAS CHBO $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHAU CHAS CHBO CHAW $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHAS CHBO CHAW CHBS $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBO CHAW CHBS CHBQ $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHAW CHBS CHBQ CHAU $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBS CHBQ CHAU CHAS $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBR CHAV CHBN CHAR $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHAV CHBN CHAR CHAT $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBN CHAR CHAT CHBP $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHAR CHAT CHBP CHBR $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHAT CHBP CHBR CHAV $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CHBP CHBR CHAV CHBN $pd_v 0 0.000 eval ($pd_v=$pd_x* 8.1) DIHE CHAA CHAX NHBV CHBM $pd_v 6 0.000 eval ($pd_v=$pd_x* 640.0) DIHE CHAX NHBV CHBQ CHBS $pd_v 2 180.000 eval ($pd_v=$pd_x* 640.0) DIHE CHAX NHBV CHBM CHAQ $pd_v 2 180.000 eval ($pd_v=$pd_x* 4.9) DIHE CHAS CHBO SHBZ OHAL $pd_v 3 0.000 eval ($pd_v=$pd_x* 0.1) DIHE CHBQ CHBS CHBX CHBM $pd_v 6 0.000 eval ($pd_v=$pd_x* 0.1) DIHE CHBS CHBX CHBM CHAQ $pd_v 6 0.000 eval ($pd_v=$pd_x* 1000.0) DIHE NHBV CHBM CHAQ CHAO $pd_v 2 180.000 eval ($pd_v=$pd_x* 1000.0) DIHE CHBM CHAQ CHAO CHAP $pd_v 2 180.000 eval ($pd_v=$pd_x* 1000.0) DIHE CHAQ CHAO CHAP CHBL $pd_v 2 180.000 eval ($pd_v=$pd_x* 1000.0) DIHE NHBU CHBL CHAP CHAO $pd_v 2 180.000 eval ($pd_v=$pd_x* 0.1) DIHE CHAP CHBL CHBW CHBR $pd_v 6 0.000 eval ($pd_v=$pd_x* 640.0) DIHE CHAP CHBL NHBU CHBG $pd_v 2 180.000 eval ($pd_v=$pd_x* 0.1) DIHE CHBL CHBW CHBR CHBP $pd_v 6 0.000 eval ($pd_v=$pd_x* 4.9) DIHE CHAV CHBN SHBY OHAI $pd_v 3 0.000 eval ($pd_v=$pd_x* 640.0) DIHE CHBR CHBP NHBU CHBG $pd_v 2 180.000 eval ($pd_v=$pd_x* 8.1) DIHE CHBL NHBU CHBG CHBA $pd_v 6 0.000 eval ($pd_v=$pd_x* 19.6) DIHE CHAY CHBA CHBG NHBU $pd_v 3 0.000 eval ($pd_v=$pd_x* 19.6) DIHE CHAZ CHAY CHBA CHBG $pd_v 3 0.000 eval ($pd_v=$pd_x* 19.6) DIHE CHBC CHAZ CHAY CHBA $pd_v 3 0.000 eval ($pd_v=$pd_x* 19.6) DIHE CHBI CHBC CHAZ CHAY $pd_v 3 0.000 eval ($pd_v=$pd_x* 0.1) DIHE CHAZ CHBC CHBI NHBH $pd_v 6 0.000 eval ($pd_v=$pd_x* 640.0) DIHE CHBC CHBI NHBH CHBB $pd_v 2 180.000 eval ($pd_v=$pd_x* 0.1) DIHE CHBF CHBB NHBH CHBI $pd_v 6 180.000 eval ($pd_v=$pd_x* 19.6) DIHE NHBT CHBF CHBB NHBH $pd_v 3 0.000 eval ($pd_v=$pd_x* 8.1) DIHE CHBB CHBF NHBT CHBK $pd_v 6 0.000 eval ($pd_v=$pd_x* 640.0) DIHE CHBF NHBT CHBJ CHBD $pd_v 2 180.000 eval ($pd_v=$pd_x* 640.0) DIHE CHBF NHBT CHBK OHAH $pd_v 2 180.000 eval ($pd_v=$pd_x* 0.1) DIHE NHBT CHBJ CHBD CHBE $pd_v 6 0.000 eval ($pd_v=$pd_x* 19.6) DIHE CHBK CHBE CHBD CHBJ $pd_v 3 0.000 eval ($pd_v=$pd_x* 0.1) DIHE OHAH CHBK CHBE CHBD $pd_v 6 0.000 NBONds TOLERANCE=0.5 NBXMOD=5 WMIN=1.5 REPEL=1.0 REXPONENT=4 IREXPONENT=1 RCONST=16.0 CTONNB=5.5 CTOFNB=6.0 CUTNB=7.0 END NONBONDED CHAA 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAX 0.10000 3.29633 0.10000 3.02906 NONBONDED NHBV 0.10000 2.67270 0.10000 2.40543 NONBONDED CHBQ 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAU 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAS 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBO 0.10000 3.29633 0.10000 3.02906 NONBONDED SHBZ 0.10000 3.20724 0.10000 2.93997 NONBONDED OHAM 0.10000 2.58361 0.10000 2.31634 NONBONDED OHAN 0.10000 2.58361 0.10000 2.31634 NONBONDED OHAL 0.10000 2.58361 0.10000 2.31634 NONBONDED CHAW 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBS 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBX 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAD 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAE 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBM 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAQ 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAO 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAP 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBL 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBW 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAB 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAC 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBR 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAV 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBN 0.10000 3.29633 0.10000 3.02906 NONBONDED SHBY 0.10000 3.20724 0.10000 2.93997 NONBONDED OHAJ 0.10000 2.58361 0.10000 2.31634 NONBONDED OHAK 0.10000 2.58361 0.10000 2.31634 NONBONDED OHAI 0.10000 2.58361 0.10000 2.31634 NONBONDED CHAR 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAT 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBP 0.10000 3.29633 0.10000 3.02906 NONBONDED NHBU 0.10000 2.67270 0.10000 2.40543 NONBONDED CHBG 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBA 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAY 0.10000 3.29633 0.10000 3.02906 NONBONDED CHAZ 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBC 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBI 0.10000 3.29633 0.10000 3.02906 NONBONDED OHAF 0.10000 2.58361 0.10000 2.31634 NONBONDED NHBH 0.10000 2.67270 0.10000 2.40543 NONBONDED HHAA 0.10000 1.42544 0.10000 1.15817 NONBONDED CHBB 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBF 0.10000 3.29633 0.10000 3.02906 NONBONDED NHBT 0.10000 2.67270 0.10000 2.40543 NONBONDED CHBJ 0.10000 3.29633 0.10000 3.02906 NONBONDED OHAG 0.10000 2.58361 0.10000 2.31634 NONBONDED CHBD 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBE 0.10000 3.29633 0.10000 3.02906 NONBONDED CHBK 0.10000 3.29633 0.10000 3.02906 NONBONDED OHAH 0.10000 2.58361 0.10000 2.31634 !------------------------------------------------------------------------ evaluate ($pd_x = 1.0) eval ($pd_v=$pd_x* 16000.0) BOND C_AA C_AZ $pd_v 1.530 eval ($pd_v=$pd_x* 18000.0) BOND C_AZ N_BX $pd_v 1.470 eval ($pd_v=$pd_x* 20000.0) BOND N_BX C_BS $pd_v 1.330 eval ($pd_v=$pd_x* 20000.0) BOND N_BX C_BO $pd_v 1.330 eval ($pd_v=$pd_x* 20000.0) BOND C_BS C_AW $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_BS C_BU $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_AW C_AU $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_AU C_BQ $pd_v 1.390 eval ($pd_v=$pd_x* 12520.0) BOND C_BQ S_CB $pd_v 1.750 eval ($pd_v=$pd_x* 20000.0) BOND C_BQ C_AY $pd_v 1.390 eval ($pd_v=$pd_x* 16000.0) BOND S_CB O_AM $pd_v 1.430 eval ($pd_v=$pd_x* 16000.0) BOND S_CB O_AN $pd_v 1.430 eval ($pd_v=$pd_x* 18000.0) BOND S_CB O_AL $pd_v 1.500 eval ($pd_v=$pd_x* 20000.0) BOND C_AY C_BU $pd_v 1.390 eval ($pd_v=$pd_x* 16000.0) BOND C_BU C_BZ $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BZ C_AD $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BZ C_AE $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BZ C_BO $pd_v 1.530 eval ($pd_v=$pd_x* 20000.0) BOND C_BO C_AS $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_AS C_AQ $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_AQ C_AO $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_AO C_AP $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_AP C_AR $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_AR C_BN $pd_v 1.390 eval ($pd_v=$pd_x* 16000.0) BOND C_BN C_BY $pd_v 1.530 eval ($pd_v=$pd_x* 20000.0) BOND C_BN N_BW $pd_v 1.330 eval ($pd_v=$pd_x* 16000.0) BOND C_BY C_AB $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BY C_AC $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BY C_BT $pd_v 1.530 eval ($pd_v=$pd_x* 20000.0) BOND C_BT C_AX $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_BT C_BR $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_AX C_BP $pd_v 1.390 eval ($pd_v=$pd_x* 12520.0) BOND C_BP S_CA $pd_v 1.750 eval ($pd_v=$pd_x* 20000.0) BOND C_BP C_AT $pd_v 1.390 eval ($pd_v=$pd_x* 16000.0) BOND S_CA O_AJ $pd_v 1.430 eval ($pd_v=$pd_x* 16000.0) BOND S_CA O_AK $pd_v 1.430 eval ($pd_v=$pd_x* 18000.0) BOND S_CA O_AI $pd_v 1.500 eval ($pd_v=$pd_x* 20000.0) BOND C_AT C_AV $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_AV C_BR $pd_v 1.390 eval ($pd_v=$pd_x* 20000.0) BOND C_BR N_BW $pd_v 1.330 eval ($pd_v=$pd_x* 18000.0) BOND N_BW C_BI $pd_v 1.470 eval ($pd_v=$pd_x* 16000.0) BOND C_BI C_BC $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BC C_BA $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BA C_BB $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BB C_BE $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BE C_BK $pd_v 1.530 eval ($pd_v=$pd_x* 24000.0) BOND C_BK O_AF $pd_v 1.230 eval ($pd_v=$pd_x* 20000.0) BOND C_BK N_BJ $pd_v 1.330 eval ($pd_v=$pd_x* 17900.0) BOND N_BJ H_AA $pd_v 1.000 eval ($pd_v=$pd_x* 18000.0) BOND N_BJ C_BD $pd_v 1.470 eval ($pd_v=$pd_x* 16000.0) BOND C_BD C_BH $pd_v 1.530 eval ($pd_v=$pd_x* 18000.0) BOND C_BH N_BV $pd_v 1.470 eval ($pd_v=$pd_x* 20000.0) BOND N_BV C_BL $pd_v 1.330 eval ($pd_v=$pd_x* 20000.0) BOND N_BV C_BM $pd_v 1.330 eval ($pd_v=$pd_x* 24000.0) BOND C_BL O_AG $pd_v 1.230 eval ($pd_v=$pd_x* 16000.0) BOND C_BL C_BF $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BF C_BG $pd_v 1.530 eval ($pd_v=$pd_x* 16000.0) BOND C_BG C_BM $pd_v 1.530 eval ($pd_v=$pd_x* 24000.0) BOND C_BM O_AH $pd_v 1.230 eval ($pd_v=$pd_x* 880.0) ANGLE C_AA C_AZ N_BX $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE C_AZ N_BX C_BS $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AZ N_BX C_BO $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BS N_BX C_BO $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE N_BX C_BS C_AW $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE N_BX C_BS C_BU $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AW C_BS C_BU $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BS C_AW C_AU $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AW C_AU C_BQ $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AU C_BQ S_CB $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AU C_BQ C_AY $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE S_CB C_BQ C_AY $pd_v 120.000 eval ($pd_v=$pd_x* 880.0) ANGLE C_BQ S_CB O_AM $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE C_BQ S_CB O_AN $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE C_BQ S_CB O_AL $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE O_AM S_CB O_AN $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE O_AM S_CB O_AL $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE O_AN S_CB O_AL $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE C_BQ C_AY C_BU $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BS C_BU C_AY $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BS C_BU C_BZ $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AY C_BU C_BZ $pd_v 132.000 eval ($pd_v=$pd_x* 760.0) ANGLE C_BU C_BZ C_AD $pd_v 109.500 eval ($pd_v=$pd_x* 760.0) ANGLE C_BU C_BZ C_AE $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE C_BU C_BZ C_BO $pd_v 104.000 eval ($pd_v=$pd_x* 880.0) ANGLE C_AD C_BZ C_AE $pd_v 111.000 eval ($pd_v=$pd_x* 760.0) ANGLE C_AD C_BZ C_BO $pd_v 109.500 eval ($pd_v=$pd_x* 760.0) ANGLE C_AE C_BZ C_BO $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE N_BX C_BO C_BZ $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE N_BX C_BO C_AS $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BZ C_BO C_AS $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BO C_AS C_AQ $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AS C_AQ C_AO $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AQ C_AO C_AP $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AO C_AP C_AR $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AP C_AR C_BN $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AR C_BN C_BY $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AR C_BN N_BW $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BY C_BN N_BW $pd_v 108.000 eval ($pd_v=$pd_x* 760.0) ANGLE C_BN C_BY C_AB $pd_v 109.500 eval ($pd_v=$pd_x* 760.0) ANGLE C_BN C_BY C_AC $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE C_BN C_BY C_BT $pd_v 104.000 eval ($pd_v=$pd_x* 880.0) ANGLE C_AB C_BY C_AC $pd_v 111.000 eval ($pd_v=$pd_x* 760.0) ANGLE C_AB C_BY C_BT $pd_v 109.500 eval ($pd_v=$pd_x* 760.0) ANGLE C_AC C_BY C_BT $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE C_BY C_BT C_AX $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BY C_BT C_BR $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AX C_BT C_BR $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BT C_AX C_BP $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AX C_BP S_CA $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AX C_BP C_AT $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE S_CA C_BP C_AT $pd_v 120.000 eval ($pd_v=$pd_x* 880.0) ANGLE C_BP S_CA O_AJ $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE C_BP S_CA O_AK $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE C_BP S_CA O_AI $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE O_AJ S_CA O_AK $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE O_AJ S_CA O_AI $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE O_AK S_CA O_AI $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE C_BP C_AT C_AV $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AT C_AV C_BR $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BT C_BR C_AV $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BT C_BR N_BW $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_AV C_BR N_BW $pd_v 132.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BN N_BW C_BR $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BN N_BW C_BI $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BR N_BW C_BI $pd_v 120.000 eval ($pd_v=$pd_x* 880.0) ANGLE N_BW C_BI C_BC $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE C_BI C_BC C_BA $pd_v 111.000 eval ($pd_v=$pd_x* 880.0) ANGLE C_BC C_BA C_BB $pd_v 111.000 eval ($pd_v=$pd_x* 880.0) ANGLE C_BA C_BB C_BE $pd_v 111.000 eval ($pd_v=$pd_x* 880.0) ANGLE C_BB C_BE C_BK $pd_v 111.000 eval ($pd_v=$pd_x* 960.0) ANGLE C_BE C_BK O_AF $pd_v 121.000 eval ($pd_v=$pd_x* 960.0) ANGLE C_BE C_BK N_BJ $pd_v 115.000 eval ($pd_v=$pd_x* 960.0) ANGLE O_AF C_BK N_BJ $pd_v 124.000 eval ($pd_v=$pd_x* 560.0) ANGLE C_BK N_BJ H_AA $pd_v 123.000 eval ($pd_v=$pd_x* 960.0) ANGLE C_BK N_BJ C_BD $pd_v 122.000 eval ($pd_v=$pd_x* 720.0) ANGLE H_AA N_BJ C_BD $pd_v 115.000 eval ($pd_v=$pd_x* 880.0) ANGLE N_BJ C_BD C_BH $pd_v 109.500 eval ($pd_v=$pd_x* 880.0) ANGLE C_BD C_BH N_BV $pd_v 109.500 eval ($pd_v=$pd_x* 800.0) ANGLE C_BH N_BV C_BL $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BH N_BV C_BM $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BL N_BV C_BM $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE N_BV C_BL O_AG $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE N_BV C_BL C_BF $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE O_AG C_BL C_BF $pd_v 120.000 eval ($pd_v=$pd_x* 880.0) ANGLE C_BL C_BF C_BG $pd_v 104.000 eval ($pd_v=$pd_x* 880.0) ANGLE C_BF C_BG C_BM $pd_v 104.000 eval ($pd_v=$pd_x* 800.0) ANGLE N_BV C_BM C_BG $pd_v 108.000 eval ($pd_v=$pd_x* 800.0) ANGLE N_BV C_BM O_AH $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) ANGLE C_BG C_BM O_AH $pd_v 120.000 eval ($pd_v=$pd_x* 800.0) IMPR N_BX C_AZ C_BS C_BO $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BS C_BU C_AW N_BX $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BQ C_AY S_CB C_AU $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BU C_BS C_BZ C_AY $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BO C_AS C_BZ N_BX $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BN C_AR C_BY N_BW $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BT C_BY C_BR C_AX $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BP C_AT S_CA C_AX $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BR C_BT C_AV N_BW $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR N_BW C_BN C_BR C_BI $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BK C_BE N_BJ O_AF $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR N_BJ C_BK H_AA C_BD $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR N_BV C_BH C_BL C_BM $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BL N_BV C_BF O_AG $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BM N_BV C_BG O_AH $pd_v 0 0.000 eval ($pd_v=$pd_x* 400.0) IMPR S_CB C_BQ O_AN O_AM $pd_v 0 35.264 eval ($pd_v=$pd_x* 400.0) IMPR C_BZ C_BU C_AE C_AD $pd_v 0 35.264 eval ($pd_v=$pd_x* 400.0) IMPR C_BY C_BN C_AB C_AC $pd_v 0 35.264 eval ($pd_v=$pd_x* 400.0) IMPR S_CA C_BP O_AK O_AJ $pd_v 0 35.264 eval ($pd_v=$pd_x* 800.0) IMPR C_BS C_AW C_AU C_BQ $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_AW C_AU C_BQ C_AY $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_AU C_BQ C_AY C_BU $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BQ C_AY C_BU C_BS $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_AY C_BU C_BS C_AW $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BU C_BS C_AW C_AU $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BT C_AX C_BP C_AT $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_AX C_BP C_AT C_AV $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BP C_AT C_AV C_BR $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_AT C_AV C_BR C_BT $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_AV C_BR C_BT C_AX $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR C_BR C_BT C_AX C_BP $pd_v 0 0.000 eval ($pd_v=$pd_x* 8.1) DIHE C_AA C_AZ N_BX C_BO $pd_v 6 0.000 eval ($pd_v=$pd_x* 640.0) DIHE C_AZ N_BX C_BS C_BU $pd_v 2 180.000 eval ($pd_v=$pd_x* 640.0) DIHE C_AZ N_BX C_BO C_AS $pd_v 2 180.000 eval ($pd_v=$pd_x* 4.9) DIHE C_AU C_BQ S_CB O_AL $pd_v 3 0.000 eval ($pd_v=$pd_x* 0.1) DIHE C_BS C_BU C_BZ C_BO $pd_v 6 0.000 eval ($pd_v=$pd_x* 0.1) DIHE C_BU C_BZ C_BO C_AS $pd_v 6 0.000 eval ($pd_v=$pd_x* 1000.0) DIHE N_BX C_BO C_AS C_AQ $pd_v 2 180.000 eval ($pd_v=$pd_x* 1000.0) DIHE C_BO C_AS C_AQ C_AO $pd_v 2 180.000 eval ($pd_v=$pd_x* 1000.0) DIHE C_AS C_AQ C_AO C_AP $pd_v 2 180.000 eval ($pd_v=$pd_x* 1000.0) DIHE C_AQ C_AO C_AP C_AR $pd_v 2 180.000 eval ($pd_v=$pd_x* 1000.0) DIHE C_AO C_AP C_AR C_BN $pd_v 2 180.000 eval ($pd_v=$pd_x* 1000.0) DIHE N_BW C_BN C_AR C_AP $pd_v 2 180.000 eval ($pd_v=$pd_x* 0.1) DIHE C_AR C_BN C_BY C_BT $pd_v 6 0.000 eval ($pd_v=$pd_x* 640.0) DIHE C_AR C_BN N_BW C_BI $pd_v 2 180.000 eval ($pd_v=$pd_x* 0.1) DIHE C_BN C_BY C_BT C_BR $pd_v 6 0.000 eval ($pd_v=$pd_x* 4.9) DIHE C_AX C_BP S_CA O_AI $pd_v 3 0.000 eval ($pd_v=$pd_x* 640.0) DIHE C_BT C_BR N_BW C_BI $pd_v 2 180.000 eval ($pd_v=$pd_x* 8.1) DIHE C_BN N_BW C_BI C_BC $pd_v 6 0.000 eval ($pd_v=$pd_x* 19.6) DIHE C_BA C_BC C_BI N_BW $pd_v 3 0.000 eval ($pd_v=$pd_x* 19.6) DIHE C_BB C_BA C_BC C_BI $pd_v 3 0.000 eval ($pd_v=$pd_x* 19.6) DIHE C_BE C_BB C_BA C_BC $pd_v 3 0.000 eval ($pd_v=$pd_x* 19.6) DIHE C_BK C_BE C_BB C_BA $pd_v 3 0.000 eval ($pd_v=$pd_x* 0.1) DIHE C_BB C_BE C_BK N_BJ $pd_v 6 0.000 eval ($pd_v=$pd_x* 640.0) DIHE C_BE C_BK N_BJ C_BD $pd_v 2 180.000 eval ($pd_v=$pd_x* 0.1) DIHE C_BH C_BD N_BJ C_BK $pd_v 6 180.000 eval ($pd_v=$pd_x* 19.6) DIHE N_BV C_BH C_BD N_BJ $pd_v 3 0.000 eval ($pd_v=$pd_x* 8.1) DIHE C_BD C_BH N_BV C_BM $pd_v 6 0.000 eval ($pd_v=$pd_x* 640.0) DIHE C_BH N_BV C_BL C_BF $pd_v 2 180.000 eval ($pd_v=$pd_x* 640.0) DIHE C_BH N_BV C_BM O_AH $pd_v 2 180.000 eval ($pd_v=$pd_x* 0.1) DIHE N_BV C_BL C_BF C_BG $pd_v 6 0.000 eval ($pd_v=$pd_x* 19.6) DIHE C_BM C_BG C_BF C_BL $pd_v 3 0.000 eval ($pd_v=$pd_x* 0.1) DIHE O_AH C_BM C_BG C_BF $pd_v 6 0.000 NBONds TOLERANCE=0.5 NBXMOD=5 WMIN=1.5 REPEL=1.0 REXPONENT=4 IREXPONENT=1 RCONST=16.0 CTONNB=5.5 CTOFNB=6.0 CUTNB=7.0 END NONBONDED C_AA 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AZ 0.10000 3.29633 0.10000 3.02906 NONBONDED N_BX 0.10000 2.67270 0.10000 2.40543 NONBONDED C_BS 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AW 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AU 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BQ 0.10000 3.29633 0.10000 3.02906 NONBONDED S_CB 0.10000 3.20724 0.10000 2.93997 NONBONDED O_AM 0.10000 2.58361 0.10000 2.31634 NONBONDED O_AN 0.10000 2.58361 0.10000 2.31634 NONBONDED O_AL 0.10000 2.58361 0.10000 2.31634 NONBONDED C_AY 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BU 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BZ 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AD 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AE 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BO 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AS 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AQ 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AO 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AP 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AR 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BN 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BY 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AB 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AC 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BT 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AX 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BP 0.10000 3.29633 0.10000 3.02906 NONBONDED S_CA 0.10000 3.20724 0.10000 2.93997 NONBONDED O_AJ 0.10000 2.58361 0.10000 2.31634 NONBONDED O_AK 0.10000 2.58361 0.10000 2.31634 NONBONDED O_AI 0.10000 2.58361 0.10000 2.31634 NONBONDED C_AT 0.10000 3.29633 0.10000 3.02906 NONBONDED C_AV 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BR 0.10000 3.29633 0.10000 3.02906 NONBONDED N_BW 0.10000 2.67270 0.10000 2.40543 NONBONDED C_BI 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BC 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BA 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BB 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BE 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BK 0.10000 3.29633 0.10000 3.02906 NONBONDED O_AF 0.10000 2.58361 0.10000 2.31634 NONBONDED N_BJ 0.10000 2.67270 0.10000 2.40543 NONBONDED H_AA 0.10000 1.42544 0.10000 1.15817 NONBONDED C_BD 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BH 0.10000 3.29633 0.10000 3.02906 NONBONDED N_BV 0.10000 2.67270 0.10000 2.40543 NONBONDED C_BL 0.10000 3.29633 0.10000 3.02906 NONBONDED O_AG 0.10000 2.58361 0.10000 2.31634 NONBONDED C_BF 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BG 0.10000 3.29633 0.10000 3.02906 NONBONDED C_BM 0.10000 3.29633 0.10000 3.02906 NONBONDED O_AH 0.10000 2.58361 0.10000 2.31634 evaluate ($pd_x = 1.0) !--- Parameters for modified cysteine ---- eval ($pd_v=$pd_x* 20000.0) BOND CH2E SC $pd_v 1.81 eval ($pd_v=$pd_x* 800.0) ANGLE CH1E CH2E SC $pd_v 106.500 nonbonded SC 0.0430 3.3676 0.0430 3.3676 !----- Parameters for Cy3 eval ($pd_v=$pd_x* 60000.0) BOND CHBE SC $pd_v 1.81 eval ($pd_v=$pd_x* 800.0) ANGLE CHBE SC CH2E $pd_v 96.30 eval ($pd_v=$pd_x* 800.0) ANGLE SC CHBE CHBK $pd_v 107.00 eval ($pd_v=$pd_x* 800.0) ANGLE SC CHBE CHBD $pd_v 107.00 !----- Parameters for Cy5 eval ($pd_v=$pd_x* 20000.0) BOND C_BF SC $pd_v 1.81 eval ($pd_v=$pd_x* 800.0) ANGLE C_BF SC CH2E $pd_v 96.300 eval ($pd_v=$pd_x* 800.0) ANGLE SC C_BF C_BL $pd_v 107.00 eval ($pd_v=$pd_x* 800.0) ANGLE SC C_BF C_BG $pd_v 107.00 !------------------------------------------------------------------------ set message=$old_message echo=$old_echo end