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molecules
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Brcats.o,
Brcats.o.html,
Brcats.pcm,
Brcats.pcm.html,
Brcats.s,
Brcats.s.html,
Clcats.o,
Clcats.o.html,
Clcats.pcm,
Clcats.pcm.html,
Clcats.s,
Clcats.s.html,
Facts.o,
Fcats.o,
Fcats.o.html,
Fcats.pcm,
Fcats.pcm.html,
Fcats.s,
Fcats.s.html,
Icats.o,
Icats.o.html,
Icats.pcm,
Icats.pcm.html,
Icats.s,
Icats.s.html,
Osborn.o,
Osborn.o.html,
Osborn.pcm,
Osborn.pcm.html,
Osborn.s,
Osborn.s.html,
Osbron.pcm,
Scats.pcm,
Scats.pcm.html,
Sicats.pcm,
Sicats.pcm.html,
addukt.min.pcm,
addukt.min.pcm.html,
addukt.pcm,
addukt.pcm.html,
addukt.xra,
addukt.xra.html,
cats.o,
cats.o.html,
cats.pcm,
cats.pcm.html,
cats.s,
cats.s.html,
collision.pcm,
collision.pcm.html,
core,
dimer.corr.pcm,
dimer.corr.pcm.html,
dimer.hard.pcm,
dimer.hard.pcm.html,
dimer.pcm,
dimer.pcm.html,
dimer.xra,
dimer.xra.html,
ethyl.PCM,
ethyl.PCM.html,
ethyl.XRA,
ethyl.XRA.html,
ethyl.abi,
ethyl.abi.html,
ethyl.pcm,
ethyl.pcm.html,
ethylH.pcm,
ethylH.pcm.html,
ethylHc.PCM,
ethylHc.PCM.html,
methyl.PCM,
methyl.PCM.html,
methyl.XRA,
methyl.XRA.html,
methyl.abi,
methyl.abi.html,
methyl.pcm,
methyl.pcm.html,
methylH.pcm,
methylH.pcm.html,
prop.o,
prop.o.html,
prop.pcm,
prop.pcm.html,
prop.s,
prop.s.html,
propyl.PCM,
propyl.PCM.html,
propyl.XRA,
propyl.XRA.html,
propyl.abi,
propyl.abi.html,
propyl.pcm,
propyl.pcm.html,
propylH.pcm,
propylH.pcm.html,
propylHc.PCM,
propylHc.PCM.html,
soft.build.pcm,
soft.build.pcm.html
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The text file is also avilable here
{PCM Dimer structure of CAT2
NA 108
SS 1nd structure
FL EINT4 UV1
AT 1,31:-1.24998,0.18225,1.65697 B 4,1 10,1 16,2 2,1 3,1 C 0.817
AT 2,34:-1.69310,0.04116,-0.88373 B 1,1 C -0.099
AT 3,13:-0.24792,0.28681,4.02481 B 1,1 C -0.099
AT 4,35:-0.98923,-1.63073,1.74528 B 1,1 5,1 21,1 22,1 C -0.449
AT 5,1:-0.06912,-2.65008,2.11851 B 4,1 6,1 23,1 24,1 C -0.030
AT 6,1:-0.68381,-3.87770,2.72084 B 5,1 7,1 8,1 9,1 C -0.018
AT 7,1:-1.66249,-4.45795,1.72171 B 6,1 25,1 26,1 27,1 C -0.058
AT 8,1:0.42194,-4.88538,3.02698 B 6,1 28,1 29,1 30,1 C -0.058
AT 9,1:-1.44150,-3.52119,3.94498 B 6,1 31,1 32,1 33,1 C -0.058
AT 10,35:-0.82509,1.96062,1.51723 B 1,1 11,1 34,1 35,1 C -0.449
AT 11,1:0.17007,2.92729,1.69292 B 10,1 12,1 36,1 37,1 C 0.030
AT 12,1:-0.40467,4.25058,2.12540 B 11,1 13,1 14,1 15,1 C -0.018
AT 13,1:-1.35827,4.73944,1.06370 B 12,1 38,1 39,1 40,1 C -0.058
AT 14,1:0.80992,5.27081,2.14932 B 12,1 41,1 42,1 43,1 C -0.058
AT 15,1:-1.06619,4.16969,3.45127 B 12,1 44,1 45,1 46,1 C -0.058
AT 16,2:-3.07720,0.29132,2.05938 B 1,2 17,1 20,1 C -0.051
AT 17,1:-4.03409,-0.92316,2.23799 B 16,1 18,1 47,1 48,1 C -0.045
AT 18,1:-5.36816,-0.37490,2.60670 B 17,1 19,1 49,1 50,1 C -0.051
AT 19,1:-5.38887,0.99809,1.91382 B 18,1 20,1 51,1 52,1 C -0.051
AT 20,1:-3.93742,1.48311,2.13811 B 16,1 19,1 53,1 54,1 C -0.045
AT 21,20:-1.32423,-1.83036,2.20538 B 4,1 C -2.000
AT 22,20:-0.96480,-1.81138,1.22500 B 4,1 C -2.000
AT 23,5:0.67991,-2.25016,2.80394 B 5,1 C 0.054
AT 24,5:0.51178,-2.92999,1.20447 B 5,1 C 0.054
AT 25,5:-2.11896,-5.40934,2.17408 B 7,1 C 0.024
AT 26,5:-2.45186,-3.75482,1.46101 B 7,1 C 0.024
AT 27,5:-1.13546,-4.76055,0.79596 B 7,1 C 0.024
AT 28,5:-0.05383,-5.73829,3.47840 B 8,1 C 0.024
AT 29,5:0.95538,-5.16245,2.12340 B 8,1 C 0.024
AT 30,5:1.10841,-4.40714,3.74719 B 8,1 C 0.024
AT 31,5:-1.88824,-4.37426,4.41490 B 9,1 C 0.024
AT 32,5:-0.74024,-3.06342,4.73789 B 9,1 C 0.024
AT 33,5:-2.25382,-2.73737,3.78500 B 9,1 C 0.024
AT 34,20:-0.84849,2.11874,0.91465 B 10,1 C -2.000
AT 35,20:-1.10469,2.22316,1.99025 B 10,1 C -2.000
AT 36,5:0.73857,3.01152,0.73728 B 11,1 C 0.054
AT 37,5:0.90845,2.57354,2.42089 B 11,1 C 0.054
AT 38,5:-1.83265,5.70818,1.36779 B 13,1 C 0.024
AT 39,5:-0.92543,4.80269,0.06457 B 13,1 C 0.024
AT 40,5:-2.19189,4.01594,0.98881 B 13,1 C 0.024
AT 41,5:0.46368,6.21073,2.47626 B 14,1 C 0.024
AT 42,5:1.53437,4.84175,2.83447 B 14,1 C 0.024
AT 43,5:1.24165,5.30980,1.15172 B 14,1 C 0.024
AT 44,5:-1.45878,5.13671,3.78713 B 15,1 C 0.024
AT 45,5:-1.93248,3.42855,3.45955 B 15,1 C 0.024
AT 46,5:-0.33034,3.82243,4.27936 B 15,1 C 0.024
AT 47,5:-4.09599,-1.56349,1.33693 B 17,1 C 0.029
AT 48,5:-3.69314,-1.64249,3.07424 B 17,1 C 0.029
AT 49,5:-5.51995,-0.29787,3.71039 B 18,1 C 0.027
AT 50,5:-6.17021,-0.99917,2.19482 B 18,1 C 0.027
AT 51,5:-5.68795,0.94797,0.90944 B 19,1 C 0.027
AT 52,5:-6.17809,1.67879,2.45345 B 19,1 C 0.027
AT 53,5:-3.66732,2.27435,1.33632 B 20,1 C 0.029
AT 54,5:-3.81660,2.02734,3.10604 B 20,1 C 0.029
AT 55,31:1.27039,-0.14364,-1.66082 B 58,1 64,1 70,2 56,1 57,1 C 0.817
AT 56,34:1.71352,-0.00255,0.87988 B 55,1 C -0.099
AT 57,13:0.17872,-0.24127,-3.98403 B 55,1 C -0.099
AT 58,35:0.84550,-1.92202,-1.52106 B 55,1 59,1 75,1 76,1 C -0.449
AT 59,1:-0.18398,-2.88979,-1.73897 B 58,1 60,1 77,1 78,1 C 0.030
AT 60,1:0.31315,-4.23436,-2.17796 B 59,1 61,1 62,1 63,1 C -0.018
AT 61,1:1.25923,-4.77302,-1.13691 B 60,1 79,1 80,1 81,1 C -0.058
AT 62,1:-0.85760,-5.16936,-2.36606 B 60,1 82,1 83,1 84,1 C -0.058
AT 63,1:1.08242,-4.10807,-3.48038 B 60,1 85,1 86,1 87,1 C -0.058
AT 64,35:1.03337,1.66792,-1.75436 B 55,1 65,1 88,1 89,1 C -0.449
AT 65,1:0.09230,2.69643,-1.99850 B 64,1 66,1 90,1 91,1 C 0.030
AT 66,1:0.77708,3.89553,-2.61497 B 65,1 67,1 68,1 69,1 C -0.018
AT 67,1:1.80100,4.42442,-1.62322 B 66,1 92,1 93,1 94,1 C -0.058
AT 68,1:-0.33990,5.01068,-2.77449 B 66,1 95,1 96,1 97,1 C -0.058
AT 69,1:1.41557,3.58689,-3.93992 B 66,1 98,1 99,1 100,1 C -0.058
AT 70,2:3.09232,-0.25397,-2.08694 B 55,2 71,1 74,1 C -0.051
AT 71,1:3.92326,-1.56567,-2.15274 B 70,1 72,1 101,1 102,1 C -0.045
AT 72,1:5.29948,-1.19183,-2.58002 B 71,1 73,1 103,1 104,1 C -0.051
AT 73,1:5.44884,0.25002,-2.06588 B 72,1 74,1 105,1 106,1 C -0.051
AT 74,1:4.05679,0.83523,-2.31051 B 70,1 73,1 107,1 108,1 C -0.045
AT 75,20:1.13459,-2.20630,-1.94511 B 58,1 C -2.000
AT 76,20:0.78933,-2.02989,-0.95335 B 58,1 C -2.000
AT 77,5:-0.89753,-2.51320,-2.47372 B 59,1 C 0.054
AT 78,5:-0.75360,-2.99829,-0.78180 B 59,1 C 0.054
AT 79,5:1.60105,-5.80999,-1.45769 B 61,1 C 0.024
AT 80,5:2.11073,-4.11725,-0.96250 B 61,1 C 0.024
AT 81,5:0.68851,-4.90578,-0.17819 B 61,1 C 0.024
AT 82,5:-0.51667,-6.11055,-2.71673 B 62,1 C 0.024
AT 83,5:-1.40349,-5.27928,-1.41410 B 62,1 C 0.024
AT 84,5:-1.55469,-4.72393,-3.15809 B 62,1 C 0.024
AT 85,5:1.45239,-5.04941,-3.81256 B 63,1 C 0.024
AT 86,5:0.42638,-3.69100,-4.30505 B 63,1 C 0.024
AT 87,5:1.91603,-3.38457,-3.40549 B 63,1 C 0.024
AT 88,20:1.05079,1.89947,-1.17122 B 64,1 C -2.000
AT 89,20:1.30921,1.84358,-2.24990 B 64,1 C -2.000
AT 90,5:-0.43695,2.95050,-1.06967 B 65,1 C 0.054
AT 91,5:-0.72681,2.32501,-2.66980 B 65,1 C 0.054
AT 92,5:2.35967,5.29988,-2.04443 B 67,1 C 0.024
AT 93,5:1.37616,4.65109,-0.66630 B 67,1 C 0.024
AT 94,5:2.56055,3.64217,-1.47651 B 67,1 C 0.024
AT 95,5:0.08310,5.86518,-3.23920 B 68,1 C 0.024
AT 96,5:-1.13331,4.56633,-3.42267 B 68,1 C 0.024
AT 97,5:-0.80271,5.21845,-1.75814 B 68,1 C 0.024
AT 98,5:1.89775,4.46535,-4.36916 B 69,1 C 0.024
AT 99,5:2.13968,2.77927,-3.83388 B 69,1 C 0.024
AT 100,5:0.62271,3.20760,-4.71654 B 69,1 C 0.024
AT 101,5:3.96095,-2.09025,-1.15923 B 71,1 C 0.029
AT 102,5:3.49511,-2.34816,-2.86449 B 71,1 C 0.029
AT 103,5:5.43284,-1.26618,-3.65474 B 72,1 C 0.027
AT 104,5:6.06759,-1.83079,-2.09322 B 72,1 C 0.027
AT 105,5:5.80068,0.29856,-1.04823 B 73,1 C 0.027
AT 106,5:6.29882,0.78388,-2.65883 B 73,1 C 0.027
AT 107,5:3.84059,1.74401,-1.61139 B 74,1 C 0.029
AT 108,5:3.92757,1.26320,-3.35335 B 74,1 C 0.029
FIX DIS 2 55 R 3.052 K 5.0
FIX DIS 1 56 R 3.052 K 5.0
}
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