PSF 7 !NTITLE REMARKS original generated structure x-plor psf file REMARKS 2 patches were applied to the molecule. REMARKS topology ../common/top_all22_prot.inp REMARKS topology tyr2ala.top REMARKS segment Y2A { first ACE; last CT3; auto angles dihedrals } REMARKS patch ACE Y2A:1 REMARKS patch CT3 Y2A:3 57 !NATOM 1 Y2A 1 ALA CAY CT3 -0.270000 12.0110 0 2 Y2A 1 ALA HY1 HA 0.090000 1.0080 0 3 Y2A 1 ALA HY2 HA 0.090000 1.0080 0 4 Y2A 1 ALA HY3 HA 0.090000 1.0080 0 5 Y2A 1 ALA CY C 0.510000 12.0110 0 6 Y2A 1 ALA OY O -0.510000 15.9990 0 7 Y2A 1 ALA N NH1 -0.470000 14.0070 0 8 Y2A 1 ALA HN H 0.310000 1.0080 0 9 Y2A 1 ALA CA CT1 0.070000 12.0110 0 10 Y2A 1 ALA HA HB 0.090000 1.0080 0 11 Y2A 1 ALA CB CT3 -0.270000 12.0110 0 12 Y2A 1 ALA HB1 HA 0.090000 1.0080 0 13 Y2A 1 ALA HB2 HA 0.090000 1.0080 0 14 Y2A 1 ALA HB3 HA 0.090000 1.0080 0 15 Y2A 1 ALA C C 0.510000 12.0110 0 16 Y2A 1 ALA O O -0.510000 15.9990 0 17 Y2A 2 Y2A N NH1 -0.470000 14.0070 0 18 Y2A 2 Y2A HN H 0.310000 1.0080 0 19 Y2A 2 Y2A CA CT1 0.070000 12.0110 0 20 Y2A 2 Y2A HA HB 0.090000 1.0080 0 21 Y2A 2 Y2A CBA CT2 -0.180000 12.0110 0 22 Y2A 2 Y2A HB1A HA 0.090000 1.0080 0 23 Y2A 2 Y2A HB2A HA 0.090000 1.0080 0 24 Y2A 2 Y2A CGA CA 0.000000 12.0110 0 25 Y2A 2 Y2A CD1A CA -0.115000 12.0110 0 26 Y2A 2 Y2A HD1A HP 0.115000 1.0080 0 27 Y2A 2 Y2A CE1A CA -0.115000 12.0110 0 28 Y2A 2 Y2A HE1A HP 0.115000 1.0080 0 29 Y2A 2 Y2A CZA CA 0.110000 12.0110 0 30 Y2A 2 Y2A OHA OH1 -0.540000 15.9990 0 31 Y2A 2 Y2A HHA H 0.430000 1.0080 0 32 Y2A 2 Y2A CD2A CA -0.115000 12.0110 0 33 Y2A 2 Y2A HD2A HP 0.115000 1.0080 0 34 Y2A 2 Y2A CE2A CA -0.115000 12.0110 0 35 Y2A 2 Y2A HE2A HP 0.115000 1.0080 0 36 Y2A 2 Y2A CBB CT3 -0.270000 12.0110 0 37 Y2A 2 Y2A HB1B HA 0.090000 1.0080 0 38 Y2A 2 Y2A HB2B HA 0.090000 1.0080 0 39 Y2A 2 Y2A HB3B HA 0.090000 1.0080 0 40 Y2A 2 Y2A C C 0.510000 12.0110 0 41 Y2A 2 Y2A O O -0.510000 15.9990 0 42 Y2A 3 ALA C C 0.510000 12.0110 0 43 Y2A 3 ALA O O -0.510000 15.9990 0 44 Y2A 3 ALA NT NH1 -0.470000 14.0070 0 45 Y2A 3 ALA HNT H 0.310000 1.0080 0 46 Y2A 3 ALA CAT CT3 -0.110000 12.0110 0 47 Y2A 3 ALA HT1 HA 0.090000 1.0080 0 48 Y2A 3 ALA HT2 HA 0.090000 1.0080 0 49 Y2A 3 ALA HT3 HA 0.090000 1.0080 0 50 Y2A 3 ALA N NH1 -0.470000 14.0070 0 51 Y2A 3 ALA HN H 0.310000 1.0080 0 52 Y2A 3 ALA CA CT1 0.070000 12.0110 0 53 Y2A 3 ALA HA HB 0.090000 1.0080 0 54 Y2A 3 ALA CB CT3 -0.270000 12.0110 0 55 Y2A 3 ALA HB1 HA 0.090000 1.0080 0 56 Y2A 3 ALA HB2 HA 0.090000 1.0080 0 57 Y2A 3 ALA HB3 HA 0.090000 1.0080 0 57 !NBOND: bonds 1 2 1 3 1 4 5 1 5 7 6 5 7 8 7 9 9 10 11 9 11 12 11 13 11 14 15 9 15 17 16 15 17 18 17 19 19 20 21 19 21 22 21 23 24 21 25 26 25 24 27 25 27 28 27 29 29 34 30 29 30 31 32 24 32 33 34 35 34 32 36 19 36 37 36 38 36 39 40 19 40 50 41 40 42 44 42 52 43 42 44 45 44 46 46 47 46 48 46 49 50 51 50 52 52 53 54 52 54 55 54 56 54 57 101 !NTHETA: angles 1 5 6 1 5 7 2 1 4 2 1 3 3 1 4 5 7 9 5 7 8 5 1 4 5 1 3 5 1 2 7 9 10 7 9 15 7 5 6 8 7 9 9 15 16 9 15 17 9 11 14 9 11 13 9 11 12 11 9 10 11 9 15 11 9 7 12 11 14 12 11 13 13 11 14 15 9 10 17 19 36 17 19 21 17 19 20 17 19 40 17 15 16 18 17 15 18 17 19 19 40 41 19 40 50 19 36 39 19 36 38 19 36 37 19 21 23 19 21 22 19 21 24 19 17 15 20 19 36 20 19 21 21 24 25 21 24 32 21 19 36 22 21 23 24 32 34 24 32 33 24 21 23 24 21 22 25 27 29 25 27 28 26 25 24 27 25 24 27 25 26 28 27 29 29 34 32 29 34 35 29 30 31 30 29 27 32 24 25 33 32 34 34 29 27 34 29 30 35 34 32 37 36 39 37 36 38 38 36 39 40 19 36 40 19 21 40 19 20 42 52 53 42 44 46 42 44 45 44 46 49 44 46 48 44 46 47 44 42 43 44 42 52 45 44 46 47 46 49 47 46 48 48 46 49 50 52 53 50 52 42 50 40 41 51 50 40 51 50 52 52 54 57 52 54 56 52 54 55 52 50 40 52 42 43 54 52 53 54 52 42 54 52 50 55 54 57 55 54 56 56 54 57 142 !NPHI: dihedrals 1 5 7 8 1 5 7 9 2 1 5 7 2 1 5 6 3 1 5 7 3 1 5 6 4 1 5 7 4 1 5 6 5 7 9 11 5 7 9 15 5 7 9 10 6 5 7 8 6 5 7 9 7 9 11 12 7 9 11 13 7 9 11 14 7 9 15 17 7 9 15 16 8 7 9 11 8 7 9 15 8 7 9 10 9 15 17 18 9 15 17 19 10 9 11 12 10 9 11 13 10 9 11 14 10 9 15 17 10 9 15 16 11 9 15 17 11 9 15 16 12 11 9 15 13 11 9 15 14 11 9 15 15 17 19 40 15 17 19 20 15 17 19 21 15 17 19 36 16 15 17 18 16 15 17 19 17 19 40 50 17 19 40 41 17 19 21 24 17 19 21 22 17 19 21 23 17 19 36 37 17 19 36 38 17 19 36 39 18 17 19 40 18 17 19 20 18 17 19 21 18 17 19 36 19 40 50 51 19 40 50 52 19 21 24 32 19 21 24 25 20 19 40 50 20 19 40 41 20 19 21 24 20 19 21 22 20 19 21 23 20 19 36 37 20 19 36 38 20 19 36 39 21 24 32 33 21 24 32 34 21 24 25 27 21 24 25 26 21 19 40 50 21 19 40 41 21 19 36 37 21 19 36 38 21 19 36 39 22 21 19 40 22 21 19 36 22 21 24 32 22 21 24 25 23 21 19 40 23 21 19 36 23 21 24 32 23 21 24 25 24 32 34 29 24 32 34 35 24 25 27 28 24 25 27 29 24 21 19 40 24 21 19 36 25 27 29 34 25 27 29 30 25 24 32 33 25 24 32 34 26 25 27 28 26 25 27 29 26 25 24 32 27 29 34 35 27 29 34 32 27 29 30 31 27 25 24 32 28 27 29 34 28 27 29 30 29 34 32 33 30 29 34 35 30 29 34 32 31 30 29 34 33 32 34 35 36 19 40 50 36 19 40 41 37 36 19 40 38 36 19 40 39 36 19 40 40 50 52 54 40 50 52 42 40 50 52 53 41 40 50 51 41 40 50 52 42 52 54 55 42 52 54 56 42 52 54 57 42 52 50 51 42 44 46 47 42 44 46 48 42 44 46 49 43 42 44 45 43 42 44 46 43 42 52 54 43 42 52 50 43 42 52 53 44 42 52 54 44 42 52 50 44 42 52 53 45 44 42 52 45 44 46 47 45 44 46 48 45 44 46 49 46 44 42 52 50 52 54 55 50 52 54 56 50 52 54 57 51 50 52 54 51 50 52 53 53 52 54 55 53 52 54 56 53 52 54 57 8 !NIMPHI: impropers 5 1 7 6 7 5 9 8 15 9 17 16 17 15 19 18 40 19 50 41 42 52 44 43 44 42 46 45 50 40 52 51 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 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