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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 MIN 1Dimer structure of C
FL EINT4 UV1
AT 1,31:7.52629,8.86245,9.74133 B 4,1 10,1 16,2 2,1 3,1 C 0.741
AT 2,34:8.91089,11.04898,9.82834 B 1,1 C -0.196
AT 3,13:6.83304,6.39126,9.69951 B 1,1 C -0.197
AT 4,35:7.88734,8.66024,7.96645 B 1,1 5,1 21,1 22,1 C -0.050
AT 5,1:8.75826,8.12969,6.96259 B 4,1 6,1 23,1 24,1 C 0.107
AT 6,1:8.06357,8.09800,5.57669 B 5,1 7,1 8,1 9,1
AT 7,1:7.46091,9.47694,5.23707 B 6,1 25,1 26,1 27,1
AT 8,1:9.09641,7.71901,4.49589 B 6,1 28,1 29,1 30,1
AT 9,1:6.94134,7.03734,5.57322 B 6,1 31,1 32,1 33,1
AT 10,35:7.71539,8.66804,11.54326 B 1,1 11,1 34,1 35,1 C -0.050
AT 11,1:8.48729,8.12563,12.61908 B 10,1 12,1 36,1 37,1 C 0.107
AT 12,1:7.67150,8.09926,13.93712 B 11,1 13,1 14,1 15,1
AT 13,1:7.07168,9.48792,14.23770 B 12,1 38,1 39,1 40,1
AT 14,1:8.59345,7.68319,15.10096 B 12,1 41,1 42,1 43,1
AT 15,1:6.52563,7.06996,13.82501 B 12,1 44,1 45,1 46,1
AT 16,2:5.80240,9.61084,9.65336 B 1,2 17,1 20,1 C -0.063
AT 17,1:4.98153,9.76723,8.40819 B 16,1 18,1 47,1 48,1
AT 18,1:3.53861,9.68121,8.91038 B 17,1 19,1 49,1 50,1
AT 19,1:3.61462,10.41744,10.25115 B 18,1 20,1 51,1 52,1
AT 20,1:4.95004,9.95069,10.83988 B 16,1 19,1 53,1 54,1
AT 21,20:7.41788,8.31413,7.79388 B 4,1 C -0.100
AT 22,20:7.98007,9.24137,7.80432 B 4,1 C -0.100
AT 23,5:9.04617,7.09977,7.28016 B 5,1
AT 24,5:9.69167,8.73510,6.94036 B 5,1
AT 25,5:7.05552,9.50137,4.20003 B 7,1
AT 26,5:6.62496,9.74689,5.91913 B 7,1
AT 27,5:8.22131,10.28321,5.32272 B 7,1
AT 28,5:8.62018,7.60905,3.49497 B 8,1
AT 29,5:9.88342,8.49806,4.39400 B 8,1
AT 30,5:9.60148,6.75540,4.73492 B 8,1
AT 31,5:6.42805,6.99188,4.58574 B 9,1
AT 32,5:7.34188,6.02047,5.78828 B 9,1
AT 33,5:6.16083,7.25385,6.33637 B 9,1
AT 34,20:7.80305,9.24814,11.71111 B 10,1 C -0.100
AT 35,20:7.22468,8.33241,11.67268 B 10,1 C -0.100
AT 36,5:9.42449,8.71585,12.72564 B 11,1
AT 37,5:8.78690,7.09212,12.32498 B 11,1
AT 38,5:6.57788,9.51264,15.23567 B 13,1
AT 39,5:7.85244,10.27911,14.22660 B 13,1
AT 40,5:6.30317,9.77757,13.48778 B 13,1
AT 41,5:8.02782,7.57947,16.05490 B 14,1
AT 42,5:9.09132,6.70765,14.89799 B 14,1
AT 43,5:9.38955,8.43903,15.27845 B 14,1
AT 44,5:5.92829,7.02263,14.76395 B 15,1
AT 45,5:5.81965,7.32141,13.00165 B 15,1
AT 46,5:6.91590,6.04591,13.62569 B 15,1
AT 47,5:5.19219,10.77136,7.97217 B 17,1
AT 48,5:5.21445,8.97856,7.65879 B 17,1
AT 49,5:3.25634,8.61470,9.08461 B 18,1
AT 50,5:2.80391,10.13054,8.20061 B 18,1
AT 51,5:3.64761,11.51767,10.06229 B 19,1
AT 52,5:2.74652,10.20611,10.91986 B 19,1
AT 53,5:5.43720,10.73155,11.46768 B 20,1
AT 54,5:4.81457,9.02102,11.43917 B 20,1
AT 55,31:11.93507,10.66034,9.99279 B 58,1 64,1 70,2 56,1 57,1 S, 1 C 0.741
AT 56,34:10.55018,8.47551,9.88527 B 55,1 S, 1 C -0.196
AT 57,13:12.63531,13.12974,10.03611 B 55,1 S, 1 C -0.197
AT 58,35:11.74181,10.88467,8.19430 B 55,1 59,1 75,1 76,1 S, 1 C -0.050
AT 59,1:10.96591,11.42875,7.12207 B 58,1 60,1 77,1 78,1 S, 1 C 0.107
AT 60,1:11.78472,11.47601,5.80647 B 59,1 61,1 62,1 63,1 S, 1
AT 61,1:12.40911,10.09845,5.50223 B 60,1 79,1 80,1 81,1 S, 1
AT 62,1:10.85861,11.87910,4.64107 B 60,1 82,1 83,1 84,1 S, 1
AT 63,1:12.90872,12.52861,5.92258 B 60,1 85,1 86,1 87,1 S, 1
AT 64,35:11.58394,10.84196,11.77106 B 55,1 65,1 88,1 89,1 S, 1 C -0.050
AT 65,1:10.72279,11.38812,12.77472 B 64,1 66,1 90,1 91,1 S, 1 C 0.107
AT 66,1:11.42881,11.44019,14.15417 B 65,1 67,1 68,1 69,1 S, 1
AT 67,1:12.02659,10.06477,14.51362 B 66,1 92,1 93,1 94,1 S, 1
AT 68,1:10.40666,11.84568,15.23530 B 66,1 95,1 96,1 97,1 S, 1
AT 69,1:12.56133,12.48952,14.12676 B 66,1 98,1 99,1 100,1 S, 1
AT 70,2:13.65615,9.90363,10.05985 B 55,2 71,1 74,1 S, 1 C -0.063
AT 71,1:14.58548,9.74620,8.89353 B 70,1 72,1 101,1 102,1 S, 1
AT 72,1:15.97761,9.78440,9.52805 B 71,1 73,1 103,1 104,1 S, 1
AT 73,1:15.75815,9.03612,10.84612 B 72,1 74,1 105,1 106,1 S, 1
AT 74,1:14.38901,9.53801,11.31628 B 70,1 73,1 107,1 108,1 S, 1
AT 75,20:12.22517,11.23245,8.07063 B 58,1 S, 1 C -0.100
AT 76,20:11.66507,10.30584,8.01664 B 58,1 S, 1 C -0.100
AT 77,5:10.65101,12.45538,7.42427 B 59,1 S, 1
AT 78,5:10.03848,10.82482,7.00568 B 59,1 S, 1
AT 79,5:12.91259,10.08876,4.50886 B 61,1 S, 1
AT 80,5:13.17362,9.81076,6.25713 B 61,1 S, 1
AT 81,5:11.63927,9.29659,5.49923 B 61,1 S, 1
AT 82,5:11.42581,12.00037,3.69012 B 62,1 S, 1
AT 83,5:10.07990,11.10752,4.45493 B 62,1 S, 1
AT 84,5:10.33939,12.84273,4.84747 B 62,1 S, 1
AT 85,5:13.50885,12.58763,4.98610 B 63,1 S, 1
AT 86,5:12.49623,13.54447,6.11901 B 63,1 S, 1
AT 87,5:13.61662,12.29336,6.74844 B 63,1 S, 1
AT 88,20:11.47414,10.26153,11.92442 B 64,1 S, 1 C -0.100
AT 89,20:12.06484,11.16988,11.94816 B 64,1 S, 1 C -0.100
AT 90,5:9.78568,10.78962,12.81108 B 65,1 S, 1
AT 91,5:10.43785,12.41465,12.44415 B 65,1 S, 1
AT 92,5:12.42778,10.05192,15.55250 B 67,1 S, 1
AT 93,5:11.26622,9.25780,14.43276 B 67,1 S, 1
AT 94,5:12.86616,9.78967,13.83830 B 67,1 S, 1
AT 95,5:10.89101,11.97098,16.23050 B 68,1 S, 1
AT 96,5:9.90619,12.80811,14.98227 B 68,1 S, 1
AT 97,5:9.61479,11.07404,15.35635 B 68,1 S, 1
AT 98,5:13.08003,12.55355,15.11038 B 69,1 S, 1
AT 99,5:13.33565,12.24538,13.36483 B 69,1 S, 1
AT 100,5:12.17023,13.50497,13.88883 B 69,1 S, 1
AT 101,5:14.39067,8.75511,8.42176 B 71,1 S, 1
AT 102,5:14.44180,10.55241,8.14016 B 71,1 S, 1
AT 103,5:16.27216,10.84028,9.74209 B 72,1 S, 1
AT 104,5:16.76208,9.32207,8.88284 B 72,1 S, 1
AT 105,5:15.70982,7.93950,10.64037 B 73,1 S, 1
AT 106,5:16.56714,9.21385,11.59404 B 73,1 S, 1
AT 107,5:13.82651,8.76990,11.89493 B 74,1 S, 1
AT 108,5:14.49625,10.46301,11.92856 B 74,1 S, 1
FIX DIS 1 56 R 3.040 K 10.000
FIX DIS 2 55 R 3.040 K 10.000
}
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