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steric_1.11
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Makefile,
Makefile.sgi,
README.steric,
contplot,
craig.c,
craig.h,
crystal.c,
crystal.h,
integrat.c,
integrat.h,
leach.c,
leach.h,
long_steric,
makeit,
mapcont,
mapcont.c,
mapprof,
mapprof.c,
profplot,
proja.c,
proja.h,
ryan.c,
ryan.h,
ryan_perm.c,
ryan_perm.h,
ryan_quad.c,
ryan_quad.h,
steraid.c,
steraid.h,
stercalc.c,
stercalc.h,
stercomm.c,
stercomm.h,
sterdefn.h,
stererr.h,
sterfile.c,
sterfile.h,
stergrap.c,
stergrap.h,
stergrp.c,
stergrp.h,
steric,
steric.TeX,
steric.err,
steric.grp,
steric.hlp,
steric.ini,
steric.par,
stermain.c,
stermem.c,
stermem.h,
sterover.c,
sterover.h,
sterplot,
stertext.c,
stertext.h,
test.bgf,
test.inp,
vectors.c,
vectors.h,
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BIOGRF 321
DESCRP crco5
REMARK Created by david @ IC on 4/19/94 10:10:07
FORCEFIELD MM2
FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5,f10.5)
HETATM 1 O1 RES A 444 1.16436 1.48197 6.06299 O 3 0 0.00000 15.99900
HETATM 2 C2 RES A 444 1.59221 1.70894 5.05301 C_v 3 0 0.00000 12.00000
HETATM 3 Cr3 RES A 444 2.30426 2.10499 3.35773 Cr 3 0 0.00000 51.99600
HETATM 4 C4 RES A 444 3.02566 2.54924 1.67880 C_x 3 0 0.00000 12.00000
HETATM 5 O5 RES A 444 3.45547 2.81198 0.67837 O 3 0 0.00000 15.99900
HETATM 6 C6 RES A 444 4.04016 1.87865 4.04369 C_w 3 0 0.00000 12.00000
HETATM 7 O7 RES A 444 5.07427 1.74370 4.45206 O 3 0 0.00000 15.99900
HETATM 8 C8 RES A 444 0.56559 2.36180 2.68954 C_y 3 0 0.00000 12.00000
HETATM 9 O9 RES A 444 -0.47142 2.51132 2.29384 O 3 0 0.00000 15.99900
HETATM 10 C10 RES A 444 2.37295 3.89264 3.83113 C_z 3 0 0.00000 12.00000
HETATM 11 O11 RES A 444 2.41738 5.00343 4.12567 O 3 0 0.00000 15.99900
HETATM 12 C_3 RES A 444 2.22472 -0.16503 2.70755 P_4 4 0 0.00000 30.99400
HETATM 13 C_3 RES A 444 3.83477 -0.99522 2.65724 C_3 4 0 0.00000 8.97600
HETATM 14 HC_3 RES A 444 3.74347 -2.03238 2.26373 H__C 1 0 0.00000 1.00800
HETATM 15 HC_3 RES A 444 4.53938 -0.43858 1.99982 H__C 1 0 0.00000 1.00800
HETATM 16 HC_3 RES A 444 4.27803 -1.05347 3.67629 H__C 1 0 0.00000 1.00800
HETATM 17 C_3 RES A 444 1.61449 -0.44809 1.02552 C_3 4 0 0.00000 8.97600
HETATM 18 HC_3 RES A 444 2.27246 0.05383 0.28178 H__C 1 0 0.00000 1.00800
HETATM 19 HC_3 RES A 444 1.58680 -1.53351 0.78194 H__C 1 0 0.00000 1.00800
HETATM 20 HC_3 RES A 444 0.58799 -0.03793 0.90111 H__C 1 0 0.00000 1.00800
HETATM 21 P_4 RES A 444 1.24147 -1.32558 3.70500 C_3 4 0 0.00000 9.98400
HETATM 22 HP_4 RES A 444 1.63607 -1.31569 4.74790 H__C 1 0 0.00000 1.00800
HETATM 23 HP_4 RES A 444 1.39213 -2.35969 3.31538 H__C 1 0 0.00000 1.00800
HETATM 24 P_4 RES A 444 -0.26300 -1.02791 3.73455 C_3 4 0 0.00000 8.97600
HETATM 25 HP_4 RES A 444 -0.71500 -1.08425 2.71743 H__C 1 0 0.00000 1.00800
HETATM 26 HP_4 RES A 444 -0.79821 -1.76927 4.37279 H__C 1 0 0.00000 1.00800
HETATM 27 HP_4 RES A 444 -0.47880 -0.01771 4.15117 H__C 1 0 0.00000 1.00800
FORMAT CONECT (a6,12i6)
CONECT 1 2
CONECT 2 3 1
CONECT 3 2 4 8 6 10 12
CONECT 4 3 5
CONECT 5 4
CONECT 6 3 7
CONECT 7 6
CONECT 8 9 3
CONECT 9 8
CONECT 10 11 3
CONECT 11 10
CONECT 12 3 13 17 21
CONECT 13 12 14 15 16
CONECT 14 13
CONECT 15 13
CONECT 16 13
CONECT 17 12 18 19 20
CONECT 18 17
CONECT 19 17
CONECT 20 17
CONECT 21 12 24 22 23
CONECT 22 21
CONECT 23 21
CONECT 24 21 25 26 27
CONECT 25 24
CONECT 26 24
CONECT 27 24
END
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