1!BIOSYM molecular_data 4 2 3!DATE: Mon Jul 14 13:41:24 1997 INSIGHT generated molecular data file 4 5#topology 6 7@column 1 element 8@column 2 atom_type cvff 9@column 3 charge_group cvff 10@column 4 isotope 11@column 5 formal_charge 12@column 6 charge cvff 13@column 7 switching_atom cvff 14@column 8 oop_flag cvff 15@column 9 chirality_flag 16@column 10 occupancy 17@column 11 xray_temp_factor 18@column 12 connections 19 20@molecule CRAMBIN 21 22THRN_1:N N n4 pep+ 0 0 -0.5000 1 0 8 1.0000 13.7900 CA HN1 HN2 HN3 23THRN_1:HN3 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N 24THRN_1:HN1 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N 25THRN_1:HN2 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N 26THRN_1:CA C ca pep+ 0 0 0.3200 0 0 8 1.0000 10.8000 C CB N HA 27THRN_1:HA H h pep+ 0 0 0.1000 0 0 8 1.0000 0.0000 CA 28THRN_1:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.1900 O/2.0 CA THR_2:N/1.5 29THRN_1:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8500 C/2.0 30THRN_1:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 13.0200 CG2 OG1 CA HB 31THRN_1:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 32THRN_1:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 15.0600 CB HG1 33THRN_1:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 34THRN_1:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 14.2300 CB HG21 HG22 HG23 35THRN_1:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 36THRN_1:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 37THRN_1:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 38THR_2:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.8100 CA THRN_1:C/1.5 HN 39THR_2:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 40THR_2:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.3100 C CB N HA 41THR_2:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 42THR_2:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8000 O/2.0 CA CYS_3:N/1.5 43THR_2:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.9400 C/2.0 44THR_2:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.3200 CG2 OG1 CA HB 45THR_2:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 46THR_2:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 12.8100 CB HG1 47THR_2:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 48THR_2:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.9000 CB HG21 HG22 HG23 49THR_2:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 50THR_2:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 51THR_2:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 52CYS_3:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2400 CA THR_2:C/1.5 HN 53CYS_3:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 54CYS_3:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3900 C CB N HA 55CYS_3:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 56CYS_3:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.4500 O/2.0 CA CYS_4:N/1.5 57CYS_3:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.5400 C/2.0 58CYS_3:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 5.9900 SG CA HB1 HB2 59CYS_3:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 60CYS_3:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 61CYS_3:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.0100 CB CYS_40:SG 62CYS_4:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9000 CA CYS_3:C/1.5 HN 63CYS_4:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 64CYS_4:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.2400 C CB N HA 65CYS_4:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 66CYS_4:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7200 O/2.0 CA PRO_5:N/1.5 67CYS_4:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3000 C/2.0 68CYS_4:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.4100 SG CA HB1 HB2 69CYS_4:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 70CYS_4:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 71CYS_4:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 4.7200 CB CYS_32:SG 72PRO_5:N N n pepN 0 0 -0.4200 1 1 8 1.0000 3.9600 CA CD CYS_4:C/1.5 73PRO_5:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.2500 C CB N HA 74PRO_5:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 75PRO_5:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 5.2000 N CG HD1 HD2 76PRO_5:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 77PRO_5:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 78PRO_5:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9600 O/2.0 CA SER_6:N/1.5 79PRO_5:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.4400 C/2.0 80PRO_5:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.1100 CG CA HB1 HB2 81PRO_5:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 82PRO_5:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 83PRO_5:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 5.2400 CD CB HG1 HG2 84PRO_5:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 85PRO_5:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 86SER_6:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.8300 CA PRO_5:C/1.5 HN 87SER_6:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 88SER_6:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4500 C CB N HA 89SER_6:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 90SER_6:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9900 O/2.0 CA ILE_7:N/1.5 91SER_6:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6100 C/2.0 92SER_6:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.0500 OG CA HB1 HB2 93SER_6:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 94SER_6:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 95SER_6:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 6.3900 CB HG 96SER_6:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG 97ILE_7:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA SER_6:C/1.5 HN 98ILE_7:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 99ILE_7:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.3300 C CB N HA 100ILE_7:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 101ILE_7:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3200 O/2.0 CA VAL_8:N/1.5 102ILE_7:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.8500 C/2.0 103ILE_7:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.4300 CG2 CG1 CA HB 104ILE_7:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 105ILE_7:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.7800 CD1 CB HG11 HG12 106ILE_7:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 107ILE_7:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 108ILE_7:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.7000 CB HG21 HG22 HG23 109ILE_7:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 110ILE_7:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 111ILE_7:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 112ILE_7:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.9200 CG1 HD11 HD12 HD13 113ILE_7:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 114ILE_7:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 115ILE_7:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 116VAL_8:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0200 CA ILE_7:C/1.5 HN 117VAL_8:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 118VAL_8:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.9300 C CB N HA 119VAL_8:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 120VAL_8:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3900 O/2.0 CA ALA_9:N/1.5 121VAL_8:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.3000 C/2.0 122VAL_8:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 9.6400 CG1 CG2 CA HB 123VAL_8:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 124VAL_8:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 13.8500 CB HG11 HG12 HG13 125VAL_8:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 126VAL_8:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 127VAL_8:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 128VAL_8:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.9700 CB HG21 HG22 HG23 129VAL_8:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 130VAL_8:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 131VAL_8:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 132ALA_9:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA VAL_8:C/1.5 HN 133ALA_9:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 134ALA_9:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5600 C CB N HA 135ALA_9:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 136ALA_9:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1300 O/2.0 CA ARG_10:N/1.5 137ALA_9:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.3600 C/2.0 138ALA_9:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 4.8000 CA HB1 HB2 HB3 139ALA_9:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 140ALA_9:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 141ALA_9:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 142ARG_10:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA ALA_9:C/1.5 HN 143ARG_10:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 144ARG_10:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.3800 C CB N HA 145ARG_10:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 146ARG_10:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4700 O/2.0 CA SER_11:N/1.5 147ARG_10:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6700 C/2.0 148ARG_10:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 3.9500 CG CA HB1 HB2 149ARG_10:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB 150ARG_10:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB 151ARG_10:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.5500 CD CB HG1 HG2 152ARG_10:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG 153ARG_10:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG 154ARG_10:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.8900 NE CG HD1 HD2 155ARG_10:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD 156ARG_10:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD 157ARG_10:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 6.2000 CZ/2.0 CD 158ARG_10:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 7.5200 NH1 NH2 NE/2.0 159ARG_10:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 10.6800 CZ HH11 HH12 160ARG_10:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 161ARG_10:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 162ARG_10:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 9.4800 CZ HH21 HH22 163ARG_10:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 164ARG_10:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 165SER_11:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1900 CA ARG_10:C/1.5 HN 166SER_11:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 167SER_11:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.6000 C CB N HA 168SER_11:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 169SER_11:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.8400 O/2.0 CA ASN_12:N/1.5 170SER_11:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8400 C/2.0 171SER_11:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.9100 OG CA HB1 HB2 172SER_11:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 173SER_11:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 174SER_11:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 8.3800 CB HG 175SER_11:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG 176ASN_12:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.5400 CA SER_11:C/1.5 HN 177ASN_12:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 178ASN_12:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.5700 C CB N HA 179ASN_12:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 180ASN_12:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1400 O/2.0 CA PHE_13:N/1.5 181ASN_12:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5200 C/2.0 182ASN_12:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4200 CG CA HB1 HB2 183ASN_12:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 184ASN_12:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 185ASN_12:CG C c' coG 0 0 0.3800 1 1 8 1.0000 8.2500 OD1/2.0 ND2/1.5 CB 186ASN_12:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 12.7200 CG/2.0 187ASN_12:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 9.9200 CG/1.5 HD21 HD22 188ASN_12:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 189ASN_12:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 190PHE_13:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.4300 CA ASN_12:C/1.5 HN 191PHE_13:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 192PHE_13:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.4900 C CB N HA 193PHE_13:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 194PHE_13:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4000 O/2.0 CA ASN_14:N/1.5 195PHE_13:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.0700 C/2.0 196PHE_13:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4800 CG CA HB1 HB2 197PHE_13:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 198PHE_13:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 199PHE_13:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.5700 CD1/1.5 CD2/1.5 CB 200PHE_13:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.9900 CE1/1.5 CG/1.5 HD1 201PHE_13:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 202PHE_13:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 6.5200 CG/1.5 CE2/1.5 HD2 203PHE_13:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 204PHE_13:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 8.2000 CZ/1.5 CD1/1.5 HE1 205PHE_13:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1 206PHE_13:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 6.3400 CD2/1.5 CZ/1.5 HE2 207PHE_13:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2 208PHE_13:CZ C cp arZ 0 0 -0.1000 1 1 8 1.0000 6.8400 CE2/1.5 CE1/1.5 HZ 209PHE_13:HZ H h arZ 0 0 0.1000 0 0 8 1.0000 0.0000 CZ 210ASN_14:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.6400 CA PHE_13:C/1.5 HN 211ASN_14:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 212ASN_14:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3100 C CB N HA 213ASN_14:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 214ASN_14:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9800 O/2.0 CA VAL_15:N/1.5 215ASN_14:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.2200 C/2.0 216ASN_14:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8100 CG CA HB1 HB2 217ASN_14:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 218ASN_14:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 219ASN_14:CG C c' coG 0 0 0.3800 1 1 8 1.0000 6.8200 OD1/2.0 ND2/1.5 CB 220ASN_14:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 9.4300 CG/2.0 221ASN_14:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 8.2100 CG/1.5 HD21 HD22 222ASN_14:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 223ASN_14:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 224VAL_15:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7600 CA ASN_14:C/1.5 HN 225VAL_15:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 226VAL_15:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9800 C CB N HA 227VAL_15:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 228VAL_15:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.8000 O/2.0 CA CYS_16:N/1.5 229VAL_15:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.8500 C/2.0 230VAL_15:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 4.7100 CG1 CG2 CA HB 231VAL_15:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 232VAL_15:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 6.6700 CB HG11 HG12 HG13 233VAL_15:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 234VAL_15:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 235VAL_15:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 236VAL_15:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.2600 CB HG21 HG22 HG23 237VAL_15:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 238VAL_15:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 239VAL_15:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 240CYS_16:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7900 CA VAL_15:C/1.5 HN 241CYS_16:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 242CYS_16:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5400 C CB N HA 243CYS_16:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 244CYS_16:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4800 O/2.0 CA ARG_17:N/1.5 245CYS_16:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6300 C/2.0 246CYS_16:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.5800 SG CA HB1 HB2 247CYS_16:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 248CYS_16:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 249CYS_16:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6600 CB CYS_26:SG 250ARG_17:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9900 CA CYS_16:C/1.5 HN 251ARG_17:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 252ARG_17:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.8300 C CB N HA 253ARG_17:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 254ARG_17:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7900 O/2.0 CA LEU_18:N/1.5 255ARG_17:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3900 C/2.0 256ARG_17:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.1100 CG CA HB1 HB2 257ARG_17:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB 258ARG_17:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB 259ARG_17:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.6900 CD CB HG1 HG2 260ARG_17:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG 261ARG_17:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG 262ARG_17:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.1000 NE CG HD1 HD2 263ARG_17:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD 264ARG_17:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD 265ARG_17:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 4.7100 CZ/2.0 CD 266ARG_17:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 5.2800 NH1 NH2 NE/2.0 267ARG_17:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 6.6700 CZ HH11 HH12 268ARG_17:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 269ARG_17:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1 270ARG_17:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 6.4100 CZ HH21 HH22 271ARG_17:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 272ARG_17:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2 273LEU_18:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7000 CA ARG_17:C/1.5 HN 274LEU_18:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 275LEU_18:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4600 C CB N HA 276LEU_18:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 277LEU_18:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1300 O/2.0 CA PRO_19:N/1.5 278LEU_18:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5500 C/2.0 279LEU_18:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4700 CG CA HB1 HB2 280LEU_18:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 281LEU_18:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 282LEU_18:CG C c1 meG 0 0 -0.1000 1 0 8 1.0000 7.4300 CD1 CD2 CB HG 283LEU_18:HG H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 284LEU_18:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.7000 CG HD11 HD12 HD13 285LEU_18:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 286LEU_18:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 287LEU_18:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 288LEU_18:CD2 C c3 meD2 0 0 -0.3000 1 0 8 1.0000 9.3900 CG HD21 HD22 HD23 289LEU_18:HD21 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 290LEU_18:HD22 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 291LEU_18:HD23 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 292PRO_19:N N n pepN 0 0 -0.4200 1 1 8 1.0000 4.2800 CA CD LEU_18:C/1.5 293PRO_19:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 5.3800 C CB N HA 294PRO_19:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 295PRO_19:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 6.4500 N CG HD1 HD2 296PRO_19:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 297PRO_19:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 298PRO_19:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.3000 O/2.0 CA GLY_20:N/1.5 299PRO_19:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6200 C/2.0 300PRO_19:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8700 CG CA HB1 HB2 301PRO_19:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 302PRO_19:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 303PRO_19:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 6.4700 CD CB HG1 HG2 304PRO_19:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 305PRO_19:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 306GLY_20:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA PRO_19:C/1.5 HN 307GLY_20:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 308GLY_20:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.3900 C N HA1 HA2 309GLY_20:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 310GLY_20:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 311GLY_20:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.0300 O/2.0 CA THR_21:N/1.5 312GLY_20:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.3400 C/2.0 313THR_21:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.1000 CA GLY_20:C/1.5 HN 314THR_21:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 315THR_21:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9400 C CB N HA 316THR_21:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 317THR_21:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9600 O/2.0 CA PRO_22:N/1.5 318THR_21:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0 319THR_21:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 4.1300 CG2 OG1 CA HB 320THR_21:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 321THR_21:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 5.4500 CB HG1 322THR_21:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 323THR_21:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 5.4100 CB HG21 HG22 HG23 324THR_21:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 325THR_21:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 326THR_21:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 327PRO_22:N N n pepN 0 0 -0.4200 1 1 8 1.0000 5.0400 CA CD THR_21:C/1.5 328PRO_22:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.6900 C CB N HA 329PRO_22:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 330PRO_22:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 4.9000 N CG HD1 HD2 331PRO_22:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 332PRO_22:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 333PRO_22:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA GLU_23:N/1.5 334PRO_22:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.4700 C/2.0 335PRO_22:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.1200 CG CA HB1 HB2 336PRO_22:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 337PRO_22:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 338PRO_22:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.0300 CD CB HG1 HG2 339PRO_22:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 340PRO_22:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 341GLU_23:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1600 CA PRO_22:C/1.5 HN 342GLU_23:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 343GLU_23:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3100 C CB N HA 344GLU_23:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 345GLU_23:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1100 O/2.0 CA ALA_24:N/1.5 346GLU_23:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.1100 C/2.0 347GLU_23:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.1600 CG CA HB1 HB2 348GLU_23:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 349GLU_23:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 350GLU_23:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.4800 CD CB HG1 HG2 351GLU_23:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 352GLU_23:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 353GLU_23:CD C c' cooh 0 0 0.3800 1 1 8 1.0000 9.4000 OE1/2.0 OE2 CG 354GLU_23:OE1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 10.4000 CD/2.0 355GLU_23:OE2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 13.3200 CD HE2 356GLU_23:HE2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OE2 357ALA_24:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5600 CA GLU_23:C/1.5 HN 358ALA_24:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 359ALA_24:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4900 C CB N HA 360ALA_24:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 361ALA_24:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1000 O/2.0 CA ILE_25:N/1.5 362ALA_24:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.6400 C/2.0 363ALA_24:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.8000 CA HB1 HB2 HB3 364ALA_24:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 365ALA_24:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 366ALA_24:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 367ILE_25:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3700 CA ALA_24:C/1.5 HN 368ILE_25:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 369ILE_25:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4400 C CB N HA 370ILE_25:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 371ILE_25:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.3200 O/2.0 CA CYS_26:N/1.5 372ILE_25:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7200 C/2.0 373ILE_25:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 6.4200 CG2 CG1 CA HB 374ILE_25:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 375ILE_25:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 7.5000 CD1 CB HG11 HG12 376ILE_25:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 377ILE_25:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 378ILE_25:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 7.6500 CB HG21 HG22 HG23 379ILE_25:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 380ILE_25:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 381ILE_25:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 382ILE_25:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 7.8000 CG1 HD11 HD12 HD13 383ILE_25:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 384ILE_25:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 385ILE_25:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 386CYS_26:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9200 CA ILE_25:C/1.5 HN 387CYS_26:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 388CYS_26:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3700 C CB N HA 389CYS_26:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 390CYS_26:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9500 O/2.0 CA ALA_27:N/1.5 391CYS_26:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7400 C/2.0 392CYS_26:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6300 SG CA HB1 HB2 393CYS_26:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 394CYS_26:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 395CYS_26:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6100 CB CYS_16:SG 396ALA_27:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.8900 CA CYS_26:C/1.5 HN 397ALA_27:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 398ALA_27:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4300 C CB N HA 399ALA_27:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 400ALA_27:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.2600 O/2.0 CA THR_28:N/1.5 401ALA_27:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.4400 C/2.0 402ALA_27:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.3600 CA HB1 HB2 HB3 403ALA_27:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 404ALA_27:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 405ALA_27:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 406THR_28:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5300 CA ALA_27:C/1.5 HN 407THR_28:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 408THR_28:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.0800 C CB N HA 409THR_28:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 410THR_28:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6200 O/2.0 CA TYR_29:N/1.5 411THR_28:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.8000 C/2.0 412THR_28:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.0300 CG2 OG1 CA HB 413THR_28:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 414THR_28:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 7.1900 CB HG1 415THR_28:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 416THR_28:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.3400 CB HG21 HG22 HG23 417THR_28:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 418THR_28:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 419THR_28:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 420TYR_29:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0100 CA THR_28:C/1.5 HN 421TYR_29:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 422TYR_29:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.6000 C CB N HA 423TYR_29:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 424TYR_29:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9200 O/2.0 CA THR_30:N/1.5 425TYR_29:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1300 C/2.0 426TYR_29:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6600 CG CA HB1 HB2 427TYR_29:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 428TYR_29:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 429TYR_29:CG C cp arG 0 0 0.0000 1 1 8 1.0000 11.5600 CD1/1.5 CD2/1.5 CB 430TYR_29:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 12.8500 CE1/1.5 CG/1.5 HD1 431TYR_29:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 432TYR_29:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 14.4400 CG/1.5 CE2/1.5 HD2 433TYR_29:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 434TYR_29:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 16.6100 CZ/1.5 CD1/1.5 HE1 435TYR_29:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1 436TYR_29:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 17.1100 CD2/1.5 CZ/1.5 HE2 437TYR_29:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2 438TYR_29:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 19.9900 OH CE2/1.5 CE1/1.5 439TYR_29:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 28.9800 CZ HH 440TYR_29:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH 441THR_30:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.3100 CA TYR_29:C/1.5 HN 442THR_30:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 443THR_30:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.7000 C CB N HA 444THR_30:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 445THR_30:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.2800 O/2.0 CA GLY_31:N/1.5 446THR_30:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.7700 C/2.0 447THR_30:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.5500 CG2 OG1 CA HB 448THR_30:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 449THR_30:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 6.5700 CB HG1 450THR_30:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 451THR_30:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.2900 CB HG21 HG22 HG23 452THR_30:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 453THR_30:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 454THR_30:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 455GLY_31:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9900 CA THR_30:C/1.5 HN 456GLY_31:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 457GLY_31:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.5000 C N HA1 HA2 458GLY_31:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 459GLY_31:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 460GLY_31:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA CYS_32:N/1.5 461GLY_31:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.1200 C/2.0 462CYS_32:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3000 CA GLY_31:C/1.5 HN 463CYS_32:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 464CYS_32:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.8900 C CB N HA 465CYS_32:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 466CYS_32:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.5000 O/2.0 CA ILE_33:N/1.5 467CYS_32:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0 468CYS_32:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6600 SG CA HB1 HB2 469CYS_32:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 470CYS_32:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 471CYS_32:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.3300 CB CYS_4:SG 472ILE_33:N N n pepN 0 0 -0.5000 1 1 8 1.0000 6.0200 CA CYS_32:C/1.5 HN 473ILE_33:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 474ILE_33:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.2400 C CB N HA 475ILE_33:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 476ILE_33:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1600 O/2.0 CA ILE_34:N/1.5 477ILE_33:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1900 C/2.0 478ILE_33:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 5.4900 CG2 CG1 CA HB 479ILE_33:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 480ILE_33:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 6.8500 CD1 CB HG11 HG12 481ILE_33:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 482ILE_33:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 483ILE_33:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.4500 CB HG21 HG22 HG23 484ILE_33:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 485ILE_33:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 486ILE_33:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 487ILE_33:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.9400 CG1 HD11 HD12 HD13 488ILE_33:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 489ILE_33:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 490ILE_33:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 491ILE_34:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5200 CA ILE_33:C/1.5 HN 492ILE_34:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 493ILE_34:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.8200 C CB N HA 494ILE_34:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 495ILE_34:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.9200 O/2.0 CA ILE_35:N/1.5 496ILE_34:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.2200 C/2.0 497ILE_34:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.1100 CG2 CG1 CA HB 498ILE_34:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 499ILE_34:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.5900 CD1 CB HG11 HG12 500ILE_34:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 501ILE_34:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 502ILE_34:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.7300 CB HG21 HG22 HG23 503ILE_34:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 504ILE_34:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 505ILE_34:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 506ILE_34:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 13.4100 CG1 HD11 HD12 HD13 507ILE_34:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 508ILE_34:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 509ILE_34:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 510ILE_35:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.0600 CA ILE_34:C/1.5 HN 511ILE_35:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 512ILE_35:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 7.5200 C CB N HA 513ILE_35:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 514ILE_35:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6300 O/2.0 CA PRO_36:N/1.5 515ILE_35:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.9000 C/2.0 516ILE_35:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.0700 CG2 CG1 CA HB 517ILE_35:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 518ILE_35:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.4100 CD1 CB HG11 HG12 519ILE_35:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 520ILE_35:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1 521ILE_35:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.4600 CB HG21 HG22 HG23 522ILE_35:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 523ILE_35:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 524ILE_35:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 525ILE_35:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.8500 CG1 HD11 HD12 HD13 526ILE_35:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 527ILE_35:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 528ILE_35:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 529PRO_36:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0700 CA CD ILE_35:C/1.5 530PRO_36:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.7800 C CB N HA 531PRO_36:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 532PRO_36:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 9.5300 N CG HD1 HD2 533PRO_36:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 534PRO_36:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 535PRO_36:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3100 O/2.0 CA GLY_37:N/1.5 536PRO_36:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.0900 C/2.0 537PRO_36:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6700 CG CA HB1 HB2 538PRO_36:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 539PRO_36:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 540PRO_36:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.1500 CD CB HG1 HG2 541PRO_36:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 542PRO_36:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 543GLY_37:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.4800 CA PRO_36:C/1.5 HN 544GLY_37:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 545GLY_37:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 9.2000 C N HA1 HA2 546GLY_37:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 547GLY_37:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 548GLY_37:C C c' pepC 0 0 0.3800 1 1 8 1.0000 10.4100 O/2.0 CA ALA_38:N/1.5 549GLY_37:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 12.0600 C/2.0 550ALA_38:N N n pepN 0 0 -0.5000 1 1 8 1.0000 9.2400 CA GLY_37:C/1.5 HN 551ALA_38:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 552ALA_38:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.2400 C CB N HA 553ALA_38:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 554ALA_38:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.6000 O/2.0 CA THR_39:N/1.5 555ALA_38:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 13.6500 C/2.0 556ALA_38:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 10.4300 CA HB1 HB2 HB3 557ALA_38:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 558ALA_38:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 559ALA_38:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 560THR_39:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.7000 CA ALA_38:C/1.5 HN 561THR_39:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 562THR_39:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.4600 C CB N HA 563THR_39:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 564THR_39:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3200 O/2.0 CA CYS_40:N/1.5 565THR_39:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8900 C/2.0 566THR_39:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.7200 CG2 OG1 CA HB 567THR_39:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB 568THR_39:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 11.6600 CB HG1 569THR_39:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1 570THR_39:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.8100 CB HG21 HG22 HG23 571THR_39:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 572THR_39:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 573THR_39:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2 574CYS_40:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.6400 CA THR_39:C/1.5 HN 575CYS_40:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 576CYS_40:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.0500 C CB N HA 577CYS_40:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 578CYS_40:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.6300 O/2.0 CA PRO_41:N/1.5 579CYS_40:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6400 C/2.0 580CYS_40:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 7.8000 SG CA HB1 HB2 581CYS_40:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 582CYS_40:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB 583CYS_40:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.3000 CB CYS_3:SG 584PRO_41:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0000 CA CD CYS_40:C/1.5 585PRO_41:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.9600 C CB N HA 586PRO_41:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 587PRO_41:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 10.4900 N CG HD1 HD2 588PRO_41:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 589PRO_41:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD 590PRO_41:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.0600 O/2.0 CA GLY_42:N/1.5 591PRO_41:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.8200 C/2.0 592PRO_41:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 10.3900 CG CA HB1 HB2 593PRO_41:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 594PRO_41:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 595PRO_41:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.9900 CD CB HG1 HG2 596PRO_41:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 597PRO_41:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG 598GLY_42:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.5500 CA PRO_41:C/1.5 HN 599GLY_42:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 600GLY_42:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 8.0000 C N HA1 HA2 601GLY_42:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 602GLY_42:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 603GLY_42:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.2200 O/2.0 CA ASP_43:N/1.5 604GLY_42:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.4100 C/2.0 605ASP_43:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5400 CA GLY_42:C/1.5 HN 606ASP_43:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 607ASP_43:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8500 C CB N HA 608ASP_43:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 609ASP_43:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8700 O/2.0 CA TYR_44:N/1.5 610ASP_43:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.2900 C/2.0 611ASP_43:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.7200 CG CA HB1 HB2 612ASP_43:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 613ASP_43:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 614ASP_43:CG C c' cooh 0 0 0.3800 1 1 8 1.0000 8.5900 OD1/2.0 OD2 CB 615ASP_43:OD1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 9.5900 CG/2.0 616ASP_43:OD2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 11.4500 CG HD2 617ASP_43:HD2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OD2 618TYR_44:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2200 CA ASP_43:C/1.5 HN 619TYR_44:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 620TYR_44:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.5600 C CB N HA 621TYR_44:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 622TYR_44:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6100 O/2.0 CA ALA_45:N/1.5 623TYR_44:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.0400 C/2.0 624TYR_44:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4100 CG CA HB1 HB2 625TYR_44:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 626TYR_44:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 627TYR_44:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.3400 CD1/1.5 CD2/1.5 CB 628TYR_44:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.5900 CE1/1.5 CG/1.5 HD1 629TYR_44:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1 630TYR_44:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 5.9400 CG/1.5 CE2/1.5 HD2 631TYR_44:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2 632TYR_44:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 5.9700 CZ/1.5 CD1/1.5 HE1 633TYR_44:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1 634TYR_44:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 5.1700 CD2/1.5 CZ/1.5 HE2 635TYR_44:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2 636TYR_44:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 5.9600 OH CE2/1.5 CE1/1.5 637TYR_44:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 8.6000 CZ HH 638TYR_44:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH 639ALA_45:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7600 CA TYR_44:C/1.5 HN 640ALA_45:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 641ALA_45:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8900 C CB N HA 642ALA_45:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 643ALA_45:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6700 O/2.0 CA ASNC_46:N/1.5 644ALA_45:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.5600 C/2.0 645ALA_45:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 6.8200 CA HB1 HB2 HB3 646ALA_45:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 647ALA_45:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 648ALA_45:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 649ASNC_46:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.8000 CA ALA_45:C/1.5 HN 650ASNC_46:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N 651ASNC_46:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.1500 C CB N HA 652ASNC_46:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA 653ASNC_46:C C c- pep- 0 0 0.1400 1 1 8 1.0000 6.6100 O/1.5 OXT/1.5 CA 654ASNC_46:O O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.1800 C/1.5 655ASNC_46:OXT O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.8600 C/1.5 656ASNC_46:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.2700 CG CA HB1 HB2 657ASNC_46:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 658ASNC_46:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB 659ASNC_46:CG C c' coG 0 0 0.3800 1 1 8 1.0000 7.9800 OD1/2.0 ND2/1.5 CB 660ASNC_46:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 11.0000 CG/2.0 661ASNC_46:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 10.3200 CG/1.5 HD21 HD22 662ASNC_46:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 663ASNC_46:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2 664 665 666#atomset 667 668 669@quartet torsion *:*_*:chi1 670N CA CB OG1 671 672@quartet torsion *:*_*:chi2 673CA CB OG1 HG1 674 675@quartet torsion *:*_*:ch2' 676CA CB CG2 HG21 677 678@quartet torsion *:*_*:psi 679N CA C *:N 680 681@quartet torsion *:*_*:omeg 682CA C *:N *:CA 683 684@quartet torsion *:*_*:phi 685*:C N CA C 686 687@quartet torsion *:CYS_*:chi1 688N CA CB SG 689 690@quartet torsion *:*_*:chi1 691N CA CB CG 692 693@quartet torsion *:SER_*:chi1 694N CA CB OG 695 696@quartet torsion *:SER_*:chi2 697CA CB OG HG 698 699@quartet torsion *:*_*:chi1 700N CA CB CG1 701 702@quartet torsion *:ILE_*:chi2 703CA CB CG1 CD1 704 705@quartet torsion *:ILE_*:chi3 706CB CG1 CD1 HD11 707 708@quartet torsion *:VAL_*:chi2 709CA CB CG1 HG11 710 711@quartet torsion *:ALA_*:chi1 712N CA CB HB1 713 714@quartet torsion *:*_*:chi2 715CA CB CG CD 716 717@quartet torsion *:ARG_*:chi3 718CB CG CD NE 719 720@quartet torsion *:ARG_*:chi4 721CG CD NE CZ 722 723@quartet torsion *:ARG_*:chi5 724CD NE CZ NH1 725 726@quartet torsion *:*_*:chi2 727CA CB CG ND2 728 729@quartet torsion *:*_*:chi3 730CB CG ND2 HD21 731 732@quartet torsion *:*_*:chi2 733CA CB CG CD1 734 735@quartet torsion *:LEU_18:chi3 736CB CG CD1 HD11 737 738@quartet torsion *:LEU_18:ch2' 739CA CB CG CD2 740 741@quartet torsion *:LEU_18:ch3' 742CB CG CD2 HD21 743 744@quartet torsion *:GLU_23:chi3 745CB CG CD OE2 746 747@quartet torsion *:GLU_23:chi4 748CG CD OE2 HE2 749 750@quartet torsion *:TYR_*:chi3 751CE1 CZ OH HH 752 753@quartet torsion *:ASP_43:chi2 754CA CB CG OD2 755 756@quartet torsion *:ASP_43:chi3 757CB CG OD2 HD2 758 759 760@list subset CRN$TURNT1 761CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 762GLY_42:N HN CA HA1 HA2 C O 763ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 764TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 765 766@list subset CRN$TURN 767CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 768GLY_42:N HN CA HA1 HA2 C O 769ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 770TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 771 772@list subset CRN$SHEETS1 773CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 774THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 775CYS_3:N HN CA HA C O CB HB1 HB2 SG 776CYS_4:N HN CA HA C O CB HB1 HB2 SG 777CYS_32:N HN CA HA C O CB HB1 HB2 SG 778ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 779ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 780ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 781 782@list subset CRN$SHEET 783CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 784THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 785CYS_3:N HN CA HA C O CB HB1 HB2 SG 786CYS_4:N HN CA HA C O CB HB1 HB2 SG 787CYS_32:N HN CA HA C O CB HB1 HB2 SG 788ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 789ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 790ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 791 792@list subset CRN$HELIXH2 793CRAMBIN:GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 794ALA_24:N HN CA HA C O CB HB1 HB2 HB3 795ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 796CYS_26:N HN CA HA C O CB HB1 HB2 SG 797ALA_27:N HN CA HA C O CB HB1 HB2 HB3 798THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 799TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 800THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 801 802@list subset CRN$HELIXH1 803CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 804VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 805ALA_9:N HN CA HA C O CB HB1 HB2 HB3 806ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 807SER_11:N HN CA HA C O CB HB1 HB2 OG HG 808ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 809PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ 810ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 811VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 812CYS_16:N HN CA HA C O CB HB1 HB2 SG 813ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 814LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 815PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 816 817@list subset CRN$HELIX 818CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 819VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 820ALA_9:N HN CA HA C O CB HB1 HB2 HB3 821ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 822SER_11:N HN CA HA C O CB HB1 HB2 OG HG 823ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 824PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ 825ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 826VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 827CYS_16:N HN CA HA C O CB HB1 HB2 SG 828ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 829LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 830PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 831GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 832ALA_24:N HN CA HA C O CB HB1 HB2 HB3 833ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 834CYS_26:N HN CA HA C O CB HB1 HB2 SG 835ALA_27:N HN CA HA C O CB HB1 HB2 HB3 836THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 837TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 838THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 839#end 840 841