PSF 43 !NTITLE REMARKS original generated structure x-plor psf file REMARKS 38 patches were applied to the molecule. REMARKS topology martini-protein.top REMARKS topology cg_1ajj_autopsf-temp.top REMARKS segment P1 { first NONE; last CTER; auto none } REMARKS patch CTER P1:40 REMARKS patch NTC P1:4 REMARKS patch OCC P1:5 REMARKS patch OCC P1:6 REMARKS patch ACT P1:7 REMARKS patch OCT P1:8 REMARKS patch OCC P1:9 REMARKS patch OCE P1:10 REMARKS patch OCE P1:11 REMARKS patch OCC P1:12 REMARKS patch OCT P1:13 REMARKS patch OCT P1:14 REMARKS patch GCB P1:15 REMARKS patch OCC P1:16 REMARKS patch OCE P1:17 REMARKS patch OCE P1:18 REMARKS patch OCC P1:19 REMARKS patch OCN P1:20 REMARKS patch OCH P1:21 REMARKS patch OCI P1:22 REMARKS patch OCT P1:23 REMARKS patch OCT P1:24 REMARKS patch OCB P1:25 REMARKS patch GCB P1:26 REMARKS patch GCB P1:27 REMARKS patch PCC P1:28 REMARKS patch OCC P1:29 REMARKS patch OCB P1:30 REMARKS patch OCT P1:31 REMARKS patch OCT P1:32 REMARKS patch OCC P1:33 REMARKS patch OCN P1:34 REMARKS patch OCH P1:35 REMARKS patch OCI P1:36 REMARKS patch OCT P1:37 REMARKS patch OCT P1:38 REMARKS patch OCC P1:39 REMARKS patch CTC P1:40 83 !NATOM 1 P1 4 PRO BAS QDC 1.000000 72.0000 0 2 P1 4 PRO SID AC2P 0.000000 72.0000 0 3 P1 5 CYS BAS P5C 0.000000 72.0000 0 4 P1 5 CYS SID C5C 0.000000 72.0000 0 5 P1 6 SER BAS P5C 0.000000 72.0000 0 6 P1 6 SER SID P1S 0.000000 72.0000 0 7 P1 7 ALA BAS N0T 0.000000 72.0000 0 8 P1 8 PHE BAS NDAT 0.000000 72.0000 0 9 P1 8 PHE SI1 SC4F 0.000000 45.0000 0 10 P1 8 PHE SI2 SC4F 0.000000 45.0000 0 11 P1 8 PHE SI3 SC4F 0.000000 45.0000 0 12 P1 9 GLU BAS P5C 0.000000 72.0000 0 13 P1 9 GLU SID QAE -1.000000 72.0000 0 14 P1 10 PHE BAS NDAE 0.000000 72.0000 0 15 P1 10 PHE SI1 SC4F 0.000000 45.0000 0 16 P1 10 PHE SI2 SC4F 0.000000 45.0000 0 17 P1 10 PHE SI3 SC4F 0.000000 45.0000 0 18 P1 11 HSD BAS NDAE 0.000000 72.0000 0 19 P1 11 HSD SI1 SC4H 0.000000 45.0000 0 20 P1 11 HSD SI2 SP1H 0.000000 45.0000 0 21 P1 11 HSD SI3 SP1H 0.000000 45.0000 0 22 P1 12 CYS BAS P5C 0.000000 72.0000 0 23 P1 12 CYS SID C5C 0.000000 72.0000 0 24 P1 13 LEU BAS NDAT 0.000000 72.0000 0 25 P1 13 LEU SID AC1L 0.000000 72.0000 0 26 P1 14 SER BAS NDAT 0.000000 72.0000 0 27 P1 14 SER SID P1S 0.000000 72.0000 0 28 P1 15 GLY BAS P5B 0.000000 72.0000 0 29 P1 16 GLU BAS P5C 0.000000 72.0000 0 30 P1 16 GLU SID QAE -1.000000 72.0000 0 31 P1 17 CYS BAS NDAE 0.000000 72.0000 0 32 P1 17 CYS SID C5C 0.000000 72.0000 0 33 P1 18 ILE BAS NDAE 0.000000 72.0000 0 34 P1 18 ILE SID AC1I 0.000000 72.0000 0 35 P1 19 HSD BAS P5C 0.000000 72.0000 0 36 P1 19 HSD SI1 SC4H 0.000000 45.0000 0 37 P1 19 HSD SI2 SP1H 0.000000 45.0000 0 38 P1 19 HSD SI3 SP1H 0.000000 45.0000 0 39 P1 20 SER BAS NDH 0.000000 72.0000 0 40 P1 20 SER SID P1S 0.000000 72.0000 0 41 P1 21 SER BAS N0H 0.000000 72.0000 0 42 P1 21 SER SID P1S 0.000000 72.0000 0 43 P1 22 TRP BAS NAH 0.000000 72.0000 0 44 P1 22 TRP SI1 SC4W 0.000000 45.0000 0 45 P1 22 TRP SI2 SP1W 0.000000 45.0000 0 46 P1 22 TRP SI3 SC4W 0.000000 45.0000 0 47 P1 22 TRP SI4 SC4W 0.000000 45.0000 0 48 P1 23 ARG BAS NDAT 0.000000 72.0000 0 49 P1 23 ARG SI1 N0R 0.000000 72.0000 0 50 P1 23 ARG SI2 QDR 1.000000 72.0000 0 51 P1 24 CYS BAS NDAT 0.000000 72.0000 0 52 P1 24 CYS SID C5C 0.000000 72.0000 0 53 P1 25 ASP BAS P5B 0.000000 72.0000 0 54 P1 25 ASP SID QAD -1.000000 72.0000 0 55 P1 26 GLY BAS P5B 0.000000 72.0000 0 56 P1 27 GLY BAS P5B 0.000000 72.0000 0 57 P1 28 PRO BAS NAC 0.000000 72.0000 0 58 P1 28 PRO SID AC2P 0.000000 72.0000 0 59 P1 29 ASP BAS P5C 0.000000 72.0000 0 60 P1 29 ASP SID QAD -1.000000 72.0000 0 61 P1 30 CYS BAS P5B 0.000000 72.0000 0 62 P1 30 CYS SID C5C 0.000000 72.0000 0 63 P1 31 LYS BAS NDAT 0.000000 72.0000 0 64 P1 31 LYS SI1 C3K 0.000000 72.0000 0 65 P1 31 LYS SI2 QDK 1.000000 72.0000 0 66 P1 32 ASP BAS NDAT 0.000000 72.0000 0 67 P1 32 ASP SID QAD -1.000000 72.0000 0 68 P1 33 LYS BAS P5C 0.000000 72.0000 0 69 P1 33 LYS SI1 C3K 0.000000 72.0000 0 70 P1 33 LYS SI2 QDK 1.000000 72.0000 0 71 P1 34 SER BAS NDH 0.000000 72.0000 0 72 P1 34 SER SID P1S 0.000000 72.0000 0 73 P1 35 ASP BAS N0H 0.000000 72.0000 0 74 P1 35 ASP SID QAD -1.000000 72.0000 0 75 P1 36 GLU BAS NAH 0.000000 72.0000 0 76 P1 36 GLU SID QAE -1.000000 72.0000 0 77 P1 37 GLU BAS NDAT 0.000000 72.0000 0 78 P1 37 GLU SID QAE -1.000000 72.0000 0 79 P1 38 ASN BAS NDAT 0.000000 72.0000 0 80 P1 38 ASN SID P5N 0.000000 72.0000 0 81 P1 39 CYS BAS P5C 0.000000 72.0000 0 82 P1 39 CYS SID C5C 0.000000 72.0000 0 83 P1 40 ALA BAS QAC -1.000000 72.0000 0 88 !NBOND: bonds 1 2 1 3 3 4 3 5 5 6 5 7 7 8 8 9 8 12 9 10 9 11 10 11 12 13 12 14 14 15 14 18 15 16 15 17 16 17 18 19 18 22 19 20 19 21 20 21 22 23 22 24 24 25 24 26 26 27 26 28 28 29 29 30 29 31 31 32 31 33 33 34 33 35 35 36 35 39 36 37 36 38 37 38 39 40 39 41 41 42 41 43 43 44 43 48 44 45 44 46 45 46 45 47 46 47 48 49 48 51 49 50 51 52 51 53 53 54 53 55 55 56 56 57 57 58 57 59 59 60 59 61 61 62 61 63 63 64 63 66 64 65 66 67 66 68 68 69 68 71 69 70 71 72 71 73 73 74 73 75 75 76 75 77 77 78 77 79 79 80 79 81 81 82 81 83 79 !NTHETA: angles 1 3 4 1 3 5 3 5 6 3 5 7 5 7 8 7 8 9 7 8 12 8 12 13 8 12 14 8 9 10 8 9 11 12 14 15 12 14 18 14 18 19 14 18 22 14 15 16 14 15 17 18 22 23 18 22 24 18 19 20 18 19 21 22 24 25 22 24 26 24 26 27 24 26 28 26 28 29 28 29 30 28 29 31 29 31 32 29 31 33 31 33 34 31 33 35 33 35 36 33 35 39 35 39 40 35 39 41 35 36 37 35 36 38 39 41 42 39 41 43 41 43 44 41 43 48 43 48 49 43 48 51 43 44 45 43 44 46 48 51 52 48 51 53 48 49 50 51 53 54 51 53 55 53 55 56 55 56 57 56 57 58 56 57 59 57 59 60 57 59 61 59 61 62 59 61 63 61 63 64 61 63 66 63 66 67 63 66 68 63 64 65 66 68 69 66 68 71 68 71 72 68 71 73 68 69 70 71 73 74 71 73 75 73 75 76 73 75 77 75 77 78 75 77 79 77 79 80 77 79 81 79 81 82 79 81 83 34 !NPHI: dihedrals 1 3 5 7 3 5 7 8 5 7 8 12 7 8 12 14 8 12 14 18 12 14 18 22 14 18 22 24 18 22 24 26 22 24 26 28 24 26 28 29 26 28 29 31 28 29 31 33 29 31 33 35 31 33 35 39 33 35 39 41 35 39 41 43 39 41 43 48 41 43 48 51 43 48 51 53 48 51 53 55 51 53 55 56 53 55 56 57 55 56 57 59 56 57 59 61 57 59 61 63 59 61 63 66 61 63 66 68 63 66 68 71 66 68 71 73 68 71 73 75 71 73 75 77 73 75 77 79 75 77 79 81 77 79 81 83 6 !NIMPHI: impropers 8 10 11 9 14 16 17 15 18 20 21 19 35 37 38 36 43 45 46 44 43 45 47 46 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 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