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- PSF CMAP
- 7 !NTITLE
- REMARKS original generated structure x-plor psf file
- REMARKS 2 patches were applied to the molecule.
- REMARKS topology /users/travis/.charmm/top_all36_prot.rtf
- REMARKS topology /users/travis/.charmm/toppar_all36_prot_c36_d_aminoacids.str
- REMARKS segment A { first NTER; last CTER; auto angles dihedrals }
- REMARKS defaultpatch NTER A:1
- REMARKS defaultpatch CTER A:3
- 33 !NATOM
- 1 A 1 ALA N NH3 -0.300000 14.0070 0
- 2 A 1 ALA HT1 HC 0.330000 1.0080 0
- 3 A 1 ALA HT2 HC 0.330000 1.0080 0
- 4 A 1 ALA HT3 HC 0.330000 1.0080 0
- 5 A 1 ALA CA CT1 0.210000 12.0110 0
- 6 A 1 ALA HA HB1 0.100000 1.0080 0
- 7 A 1 ALA CB CT3 -0.270000 12.0110 0
- 8 A 1 ALA HB1 HA3 0.090000 1.0080 0
- 9 A 1 ALA HB2 HA3 0.090000 1.0080 0
- 10 A 1 ALA HB3 HA3 0.090000 1.0080 0
- 11 A 1 ALA C C 0.510000 12.0110 0
- 12 A 1 ALA O O -0.510000 15.9990 0
- 13 A 2 DALA N NH1 -0.470000 14.0070 0
- 14 A 2 DALA HN H 0.310000 1.0080 0
- 15 A 2 DALA CA CTD1 0.070000 12.0110 0
- 16 A 2 DALA HA HB1 0.090000 1.0080 0
- 17 A 2 DALA CB CT3 -0.270000 12.0110 0
- 18 A 2 DALA HB1 HA3 0.090000 1.0080 0
- 19 A 2 DALA HB2 HA3 0.090000 1.0080 0
- 20 A 2 DALA HB3 HA3 0.090000 1.0080 0
- 21 A 2 DALA C C 0.510000 12.0110 0
- 22 A 2 DALA O O -0.510000 15.9990 0
- 23 A 3 ALA C CC 0.340000 12.0110 0
- 24 A 3 ALA OT1 OC -0.670000 15.9990 0
- 25 A 3 ALA OT2 OC -0.670000 15.9990 0
- 26 A 3 ALA N NH1 -0.470000 14.0070 0
- 27 A 3 ALA HN H 0.310000 1.0080 0
- 28 A 3 ALA CA CT1 0.070000 12.0110 0
- 29 A 3 ALA HA HB1 0.090000 1.0080 0
- 30 A 3 ALA CB CT3 -0.270000 12.0110 0
- 31 A 3 ALA HB1 HA3 0.090000 1.0080 0
- 32 A 3 ALA HB2 HA3 0.090000 1.0080 0
- 33 A 3 ALA HB3 HA3 0.090000 1.0080 0
- 32 !NBOND: bonds
- 1 5 2 1 3 1 4 1
- 5 6 7 5 7 8 7 9
- 7 10 11 5 11 13 12 11
- 13 14 13 15 15 16 17 15
- 17 18 17 19 17 20 21 15
- 21 26 22 21 23 25 23 24
- 23 28 26 27 26 28 28 29
- 30 28 30 31 30 32 30 33
- 57 !NTHETA: angles
- 1 5 6 1 5 11 2 1 5
- 2 1 4 2 1 3 3 1 5
- 3 1 4 4 1 5 5 11 12
- 5 11 13 5 7 10 5 7 9
- 5 7 8 7 5 6 7 5 11
- 7 5 1 8 7 10 8 7 9
- 9 7 10 11 5 6 13 15 16
- 13 15 21 13 11 12 14 13 11
- 14 13 15 15 21 22 15 21 26
- 15 17 20 15 17 19 15 17 18
- 15 13 11 17 15 16 17 15 21
- 17 15 13 18 17 20 18 17 19
- 19 17 20 21 15 16 23 28 29
- 24 23 28 25 23 28 25 23 24
- 26 28 29 26 28 23 26 21 22
- 27 26 21 27 26 28 28 30 33
- 28 30 32 28 30 31 28 26 21
- 30 28 29 30 28 23 30 28 26
- 31 30 33 31 30 32 32 30 33
- 74 !NPHI: dihedrals
- 1 5 7 8 1 5 7 9
- 1 5 7 10 1 5 11 13
- 1 5 11 12 2 1 5 7
- 2 1 5 11 2 1 5 6
- 3 1 5 7 3 1 5 11
- 3 1 5 6 4 1 5 7
- 4 1 5 11 4 1 5 6
- 5 11 13 14 5 11 13 15
- 6 5 7 8 6 5 7 9
- 6 5 7 10 6 5 11 13
- 6 5 11 12 7 5 11 13
- 7 5 11 12 8 7 5 11
- 9 7 5 11 10 7 5 11
- 11 13 15 17 11 13 15 21
- 11 13 15 16 12 11 13 14
- 12 11 13 15 13 15 17 18
- 13 15 17 19 13 15 17 20
- 13 15 21 26 13 15 21 22
- 14 13 15 17 14 13 15 21
- 14 13 15 16 15 21 26 27
- 15 21 26 28 16 15 17 18
- 16 15 17 19 16 15 17 20
- 16 15 21 26 16 15 21 22
- 17 15 21 26 17 15 21 22
- 18 17 15 21 19 17 15 21
- 20 17 15 21 21 26 28 30
- 21 26 28 23 21 26 28 29
- 22 21 26 27 22 21 26 28
- 23 28 30 31 23 28 30 32
- 23 28 30 33 23 28 26 27
- 24 23 28 30 24 23 28 26
- 24 23 28 29 25 23 28 30
- 25 23 28 26 25 23 28 29
- 26 28 30 31 26 28 30 32
- 26 28 30 33 27 26 28 30
- 27 26 28 29 29 28 30 31
- 29 28 30 32 29 28 30 33
- 5 !NIMPHI: impropers
- 11 5 13 12 13 11 15 14
- 21 15 26 22 23 28 25 24
- 26 21 28 27
- 0 !NDON: donors
- 0 !NACC: acceptors
- 0 !NNB
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0
- 1 0 !NGRP
- 0 0 0
- 1 !NCRTERM: cross-terms
- 11 13 15 21 13 15 21 26
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