comparison test-data/ligand.prmtop @ 4:ca57ded3ec32 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
author chemteam
date Fri, 28 Feb 2020 03:47:52 -0500
parents
children
comparison
equal deleted inserted replaced
3:d3cdf6fe972a 4:ca57ded3ec32
1 %VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:30:00
2 %FLAG TITLE
3 %FORMAT(20a4)
4
5 %FLAG POINTERS
6 %FORMAT(10I8)
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8 329 1 38 53 91 18 30 19 14 0
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10 0
11 %FLAG ATOM_NAME
12 %FORMAT(20a4)
13 O11 H7 C11 C12 C13 H9 H8 C10 H6 C9 H5 C8 C7 S6 C5 C4 H4 C3 O3 H3
14 C2 H2 C1 H1 C14 C15 C16 O16 C17 C22 C21 H12 H13 C18 H10 C19 H11 C20 O23 C24
15 H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 H22 H23 C30 H24 H25 C31 H26
16 H27
17 %FLAG CHARGE
18 %FORMAT(5E16.8)
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27 7.61692140E-01 1.15347159E+00 3.11419107E+00 6.65113950E-01 1.03867110E+00
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30 -1.40676156E+00 7.92670050E-01 9.25692840E-01 3.03947964E+00 1.12249368E+00
31 2.75156730E-01
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61 8 4 2 5 3 4 2 5 7 8
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66 %FORMAT(10I8)
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80 %FLAG RESIDUE_LABEL
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84 %FORMAT(10I8)
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99 %FORMAT(5E16.8)
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101 6.40000000E+01 4.94000000E+01 6.62000000E+01 5.08000000E+01 6.78000000E+01
102 6.24000000E+01 4.85000000E+01 6.98000000E+01 6.72000000E+01 6.87000000E+01
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112 2.09334880E+00 1.91061275E+00 2.06245646E+00 2.09317427E+00 1.69262103E+00
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118 3.62500000E+00 9.00000000E-01 2.87500000E+00 2.55000000E+00 1.10000000E+00
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130 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
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148 7.44975864E+05 0.00000000E+00 8.82619071E+05 7.91627154E+04 2.01562190E+06
149 6.06829342E+05 5.89818288E+05 9.95480466E+05 6.20665997E+04 9.44293233E+05
150 6.82786631E+04 0.00000000E+00 8.61541883E+04 6.55825601E+03 2.02461849E+05
151 5.44261042E+04 5.33379252E+04 9.71708117E+04 4.98586848E+03 8.96776989E+04
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154 %FORMAT(5E16.8)
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158 6.29300710E+02 0.00000000E+00 5.55666448E+02 1.03580945E+02 1.10369829E+03
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162 6.75612247E+02 1.03606917E+02 0.00000000E+00 9.40505980E+01 1.63092814E+01
163 1.89165096E+02 9.21192136E+01 8.66220817E+01 1.06076943E+02 1.43076527E+01
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166 1.25287818E+02 0.00000000E+00 1.12529845E+02 2.00642027E+01 2.25248294E+02
167 1.11805549E+02 1.04986921E+02 1.26919150E+02 1.76949863E+01 1.36131731E+02
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181 %FORMAT(10I8)
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225 174 6 117 126 135 8 114 117 126 10
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247 168 165 174 177 1 168 165 174 180 1
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301 %FORMAT(10I8)
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306 138 147 -156 165 7 138 147 -156 165 8
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311 117 126 135 174 4 117 126 -135 174 5
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319 78 84 87 90 11 78 84 99 105 11
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347 0 6 -21 -9 18
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349 %FORMAT(10I8)
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351 8 4 5 6 7 8 9 10 11 12
352 5 6 7 8 9 10 12 13 6 7
353 8 10 11 12 13 14 26 7 10 12
354 13 8 12 9 10 11 12 13 10 11
355 12 11 12 13 14 26 12 13 13 14
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360 18 19 21 25 19 20 21 22 23 24
361 25 20 21 22 23 21 22 23 24 25
362 26 23 24 25 24 25 26 27 25 26
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364 29 30 31 33 34 35 36 29 30 34
365 30 31 32 33 34 35 36 37 38 31
366 32 33 34 35 36 38 39 32 33 34
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368 38 35 36 37 38 39 36 37 38 37
369 38 39 40 38 39 39 40 41 42 43
370 40 41 42 43 44 45 46 41 42 43
371 44 45 46 47 59 42 43 44 45 46
372 43 44 45 46 44 45 46 47 48 49
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374 47 59 47 48 49 50 51 52 53 56
375 57 58 59 60 61 48 49 50 51 52
376 53 54 55 56 59 60 61 49 50 51
377 52 53 59 50 51 52 53 59 51 52
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379 55 56 53 54 55 56 54 55 56 57
380 58 59 60 61 55 56 57 58 59 56
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382 60 61 59 60 61 60 61 61 0
383 %FLAG HBOND_ACOEF
384 %FORMAT(5E16.8)
385
386 %FLAG HBOND_BCOEF
387 %FORMAT(5E16.8)
388
389 %FLAG HBCUT
390 %FORMAT(5E16.8)
391
392 %FLAG AMBER_ATOM_TYPE
393 %FORMAT(20a4)
394 oh ho ca ca ca ha ha ca ha ca ha ca cc ss ca ca ha ca oh ho
395 ca ha ca ha ca cd c o ca ca ca ha ha ca ha ca ha ca os c3
396 h1 h1 c3 h1 h1 n3 c3 h1 h1 c3 hc hc c3 hc hc c3 hc hc c3 h1
397 h1
398 %FLAG TREE_CHAIN_CLASSIFICATION
399 %FORMAT(20a4)
400 M E M M M E E B E S E M M S B S E S S E
401 B E B E S M M E M B S E E M E M E M M M
402 E E M E E M 3 E E 3 E E 3 E E B E E M E
403 E
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422 %FLAG RADIUS_SET
423 %FORMAT(1a80)
424 H(N)-modified Bondi radii (mbondi2)
425 %FLAG RADII
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428 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00
429 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.80000000E+00 1.70000000E+00
430 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.20000000E+00
431 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00
432 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00
433 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00
434 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
435 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00
436 1.55000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00
437 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00
438 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00
439 1.20000000E+00
440 %FLAG SCREEN
441 %FORMAT(5E16.8)
442 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
443 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
444 8.50000000E-01 7.20000000E-01 7.20000000E-01 9.60000000E-01 7.20000000E-01
445 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
446 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
447 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01
448 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
449 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
450 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
451 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
452 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
453 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
454 8.50000000E-01