Mercurial > repos > chemteam > ambertools_parmchk2

comparison test-data/ligand.prmtop @ 4:dbfb86927de6 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
author chemteam
date Fri, 28 Feb 2020 03:47:10 -0500
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3:3549852f413f 4:dbfb86927de6
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)
7 61 11 27 38 59 53 108 91 0 0
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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30 -1.40676156E+00 7.92670050E-01 9.25692840E-01 3.03947964E+00 1.12249368E+00
31 2.75156730E-01
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60 5 3 4 2 4 5 8 3 9 8
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66 %FORMAT(10I8)
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80 %FLAG RESIDUE_LABEL
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83 %FLAG RESIDUE_POINTER
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86 %FLAG BOND_FORCE_CONSTANT
87 %FORMAT(5E16.8)
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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
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154 %FORMAT(5E16.8)
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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
168 2.17257828E+01
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170 %FORMAT(10I8)
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178 24 7 12 15 7 9 18 7 0 3
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181 %FORMAT(10I8)
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301 %FORMAT(10I8)
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347 0 6 -21 -9 18
348 %FLAG EXCLUDED_ATOMS_LIST
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
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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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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
404 %FLAG JOIN_ARRAY
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413 %FLAG IROTAT
414 %FORMAT(10I8)
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422 %FLAG RADIUS_SET
423 %FORMAT(1a80)
424 H(N)-modified Bondi radii (mbondi2)
425 %FLAG RADII
426 %FORMAT(5E16.8)
427 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
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