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lammps/tools/msi2lmp/test/crambin-class1.mdf
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crambin-class1.mdf
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!BIOSYM molecular_data 4
!DATE: Mon Jul 14 13:41:24 1997 INSIGHT generated molecular data file
#topology
@column 1 element
@column 2 atom_type cvff
@column 3 charge_group cvff
@column 4 isotope
@column 5 formal_charge
@column 6 charge cvff
@column 7 switching_atom cvff
@column 8 oop_flag cvff
@column 9 chirality_flag
@column 10 occupancy
@column 11 xray_temp_factor
@column 12 connections
@molecule CRAMBIN
THRN_1:N N n4 pep+ 0 0 -0.5000 1 0 8 1.0000 13.7900 CA HN1 HN2 HN3
THRN_1:HN3 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N
THRN_1:HN1 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N
THRN_1:HN2 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N
THRN_1:CA C ca pep+ 0 0 0.3200 0 0 8 1.0000 10.8000 C CB N HA
THRN_1:HA H h pep+ 0 0 0.1000 0 0 8 1.0000 0.0000 CA
THRN_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
THRN_1:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8500 C/2.0
THRN_1:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 13.0200 CG2 OG1 CA HB
THRN_1:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
THRN_1:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 15.0600 CB HG1
THRN_1:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
THRN_1:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 14.2300 CB HG21 HG22 HG23
THRN_1:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THRN_1:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THRN_1:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_2:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.8100 CA THRN_1:C/1.5 HN
THR_2:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
THR_2:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.3100 C CB N HA
THR_2:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
THR_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
THR_2:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.9400 C/2.0
THR_2:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.3200 CG2 OG1 CA HB
THR_2:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
THR_2:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 12.8100 CB HG1
THR_2:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
THR_2:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.9000 CB HG21 HG22 HG23
THR_2:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_2:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_2:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
CYS_3:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2400 CA THR_2:C/1.5 HN
CYS_3:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
CYS_3:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3900 C CB N HA
CYS_3:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
CYS_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
CYS_3:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.5400 C/2.0
CYS_3:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 5.9900 SG CA HB1 HB2
CYS_3:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_3:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_3:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.0100 CB CYS_40:SG
CYS_4:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9000 CA CYS_3:C/1.5 HN
CYS_4:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
CYS_4:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.2400 C CB N HA
CYS_4:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
CYS_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
CYS_4:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3000 C/2.0
CYS_4:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.4100 SG CA HB1 HB2
CYS_4:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_4:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_4:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 4.7200 CB CYS_32:SG
PRO_5:N N n pepN 0 0 -0.4200 1 1 8 1.0000 3.9600 CA CD CYS_4:C/1.5
PRO_5:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.2500 C CB N HA
PRO_5:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
PRO_5:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 5.2000 N CG HD1 HD2
PRO_5:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_5:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_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
PRO_5:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.4400 C/2.0
PRO_5:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.1100 CG CA HB1 HB2
PRO_5:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_5:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_5:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 5.2400 CD CB HG1 HG2
PRO_5:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
PRO_5:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
SER_6:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.8300 CA PRO_5:C/1.5 HN
SER_6:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
SER_6:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4500 C CB N HA
SER_6:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
SER_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
SER_6:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6100 C/2.0
SER_6:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.0500 OG CA HB1 HB2
SER_6:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
SER_6:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
SER_6:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 6.3900 CB HG
SER_6:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG
ILE_7:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA SER_6:C/1.5 HN
ILE_7:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ILE_7:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.3300 C CB N HA
ILE_7:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ILE_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
ILE_7:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.8500 C/2.0
ILE_7:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.4300 CG2 CG1 CA HB
ILE_7:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ILE_7:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.7800 CD1 CB HG11 HG12
ILE_7:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_7:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_7:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.7000 CB HG21 HG22 HG23
ILE_7:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_7:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_7:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_7:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.9200 CG1 HD11 HD12 HD13
ILE_7:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_7:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_7:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
VAL_8:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0200 CA ILE_7:C/1.5 HN
VAL_8:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
VAL_8:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.9300 C CB N HA
VAL_8:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
VAL_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
VAL_8:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.3000 C/2.0
VAL_8:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 9.6400 CG1 CG2 CA HB
VAL_8:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
VAL_8:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 13.8500 CB HG11 HG12 HG13
VAL_8:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
VAL_8:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
VAL_8:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
VAL_8:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.9700 CB HG21 HG22 HG23
VAL_8:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
VAL_8:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
VAL_8:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ALA_9:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA VAL_8:C/1.5 HN
ALA_9:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ALA_9:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5600 C CB N HA
ALA_9:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ALA_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
ALA_9:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.3600 C/2.0
ALA_9:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 4.8000 CA HB1 HB2 HB3
ALA_9:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_9:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_9:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ARG_10:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA ALA_9:C/1.5 HN
ARG_10:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ARG_10:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.3800 C CB N HA
ARG_10:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ARG_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
ARG_10:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6700 C/2.0
ARG_10:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 3.9500 CG CA HB1 HB2
ARG_10:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
ARG_10:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
ARG_10:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.5500 CD CB HG1 HG2
ARG_10:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
ARG_10:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
ARG_10:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.8900 NE CG HD1 HD2
ARG_10:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
ARG_10:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
ARG_10:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 6.2000 CZ/2.0 CD
ARG_10:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 7.5200 NH1 NH2 NE/2.0
ARG_10:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 10.6800 CZ HH11 HH12
ARG_10:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
ARG_10:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
ARG_10:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 9.4800 CZ HH21 HH22
ARG_10:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
ARG_10:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
SER_11:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1900 CA ARG_10:C/1.5 HN
SER_11:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
SER_11:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.6000 C CB N HA
SER_11:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
SER_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
SER_11:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8400 C/2.0
SER_11:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.9100 OG CA HB1 HB2
SER_11:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
SER_11:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
SER_11:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 8.3800 CB HG
SER_11:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG
ASN_12:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.5400 CA SER_11:C/1.5 HN
ASN_12:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ASN_12:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.5700 C CB N HA
ASN_12:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ASN_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
ASN_12:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5200 C/2.0
ASN_12:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4200 CG CA HB1 HB2
ASN_12:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ASN_12:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ASN_12:CG C c' coG 0 0 0.3800 1 1 8 1.0000 8.2500 OD1/2.0 ND2/1.5 CB
ASN_12:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 12.7200 CG/2.0
ASN_12:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 9.9200 CG/1.5 HD21 HD22
ASN_12:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
ASN_12:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
PHE_13:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.4300 CA ASN_12:C/1.5 HN
PHE_13:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
PHE_13:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.4900 C CB N HA
PHE_13:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
PHE_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
PHE_13:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.0700 C/2.0
PHE_13:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4800 CG CA HB1 HB2
PHE_13:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PHE_13:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PHE_13:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.5700 CD1/1.5 CD2/1.5 CB
PHE_13:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.9900 CE1/1.5 CG/1.5 HD1
PHE_13:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
PHE_13:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 6.5200 CG/1.5 CE2/1.5 HD2
PHE_13:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
PHE_13:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 8.2000 CZ/1.5 CD1/1.5 HE1
PHE_13:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1
PHE_13:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 6.3400 CD2/1.5 CZ/1.5 HE2
PHE_13:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2
PHE_13:CZ C cp arZ 0 0 -0.1000 1 1 8 1.0000 6.8400 CE2/1.5 CE1/1.5 HZ
PHE_13:HZ H h arZ 0 0 0.1000 0 0 8 1.0000 0.0000 CZ
ASN_14:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.6400 CA PHE_13:C/1.5 HN
ASN_14:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ASN_14:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3100 C CB N HA
ASN_14:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ASN_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
ASN_14:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.2200 C/2.0
ASN_14:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8100 CG CA HB1 HB2
ASN_14:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ASN_14:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ASN_14:CG C c' coG 0 0 0.3800 1 1 8 1.0000 6.8200 OD1/2.0 ND2/1.5 CB
ASN_14:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 9.4300 CG/2.0
ASN_14:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 8.2100 CG/1.5 HD21 HD22
ASN_14:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
ASN_14:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
VAL_15:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7600 CA ASN_14:C/1.5 HN
VAL_15:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
VAL_15:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9800 C CB N HA
VAL_15:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
VAL_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
VAL_15:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.8500 C/2.0
VAL_15:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 4.7100 CG1 CG2 CA HB
VAL_15:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
VAL_15:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 6.6700 CB HG11 HG12 HG13
VAL_15:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
VAL_15:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
VAL_15:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
VAL_15:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.2600 CB HG21 HG22 HG23
VAL_15:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
VAL_15:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
VAL_15:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
CYS_16:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7900 CA VAL_15:C/1.5 HN
CYS_16:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
CYS_16:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5400 C CB N HA
CYS_16:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
CYS_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
CYS_16:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6300 C/2.0
CYS_16:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.5800 SG CA HB1 HB2
CYS_16:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_16:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_16:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6600 CB CYS_26:SG
ARG_17:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9900 CA CYS_16:C/1.5 HN
ARG_17:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ARG_17:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.8300 C CB N HA
ARG_17:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ARG_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
ARG_17:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3900 C/2.0
ARG_17:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.1100 CG CA HB1 HB2
ARG_17:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
ARG_17:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
ARG_17:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.6900 CD CB HG1 HG2
ARG_17:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
ARG_17:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
ARG_17:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.1000 NE CG HD1 HD2
ARG_17:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
ARG_17:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
ARG_17:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 4.7100 CZ/2.0 CD
ARG_17:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 5.2800 NH1 NH2 NE/2.0
ARG_17:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 6.6700 CZ HH11 HH12
ARG_17:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
ARG_17:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
ARG_17:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 6.4100 CZ HH21 HH22
ARG_17:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
ARG_17:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
LEU_18:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7000 CA ARG_17:C/1.5 HN
LEU_18:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
LEU_18:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4600 C CB N HA
LEU_18:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
LEU_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
LEU_18:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5500 C/2.0
LEU_18:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4700 CG CA HB1 HB2
LEU_18:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
LEU_18:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
LEU_18:CG C c1 meG 0 0 -0.1000 1 0 8 1.0000 7.4300 CD1 CD2 CB HG
LEU_18:HG H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
LEU_18:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.7000 CG HD11 HD12 HD13
LEU_18:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
LEU_18:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
LEU_18:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
LEU_18:CD2 C c3 meD2 0 0 -0.3000 1 0 8 1.0000 9.3900 CG HD21 HD22 HD23
LEU_18:HD21 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
LEU_18:HD22 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
LEU_18:HD23 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
PRO_19:N N n pepN 0 0 -0.4200 1 1 8 1.0000 4.2800 CA CD LEU_18:C/1.5
PRO_19:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 5.3800 C CB N HA
PRO_19:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
PRO_19:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 6.4500 N CG HD1 HD2
PRO_19:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_19:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_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
PRO_19:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6200 C/2.0
PRO_19:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8700 CG CA HB1 HB2
PRO_19:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_19:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_19:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 6.4700 CD CB HG1 HG2
PRO_19:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
PRO_19:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
GLY_20:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA PRO_19:C/1.5 HN
GLY_20:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
GLY_20:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.3900 C N HA1 HA2
GLY_20:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
GLY_20:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
GLY_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
GLY_20:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.3400 C/2.0
THR_21:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.1000 CA GLY_20:C/1.5 HN
THR_21:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
THR_21:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9400 C CB N HA
THR_21:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
THR_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
THR_21:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0
THR_21:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 4.1300 CG2 OG1 CA HB
THR_21:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
THR_21:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 5.4500 CB HG1
THR_21:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
THR_21:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 5.4100 CB HG21 HG22 HG23
THR_21:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_21:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_21:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
PRO_22:N N n pepN 0 0 -0.4200 1 1 8 1.0000 5.0400 CA CD THR_21:C/1.5
PRO_22:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.6900 C CB N HA
PRO_22:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
PRO_22:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 4.9000 N CG HD1 HD2
PRO_22:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_22:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_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
PRO_22:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.4700 C/2.0
PRO_22:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.1200 CG CA HB1 HB2
PRO_22:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_22:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_22:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.0300 CD CB HG1 HG2
PRO_22:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
PRO_22:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
GLU_23:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1600 CA PRO_22:C/1.5 HN
GLU_23:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
GLU_23:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3100 C CB N HA
GLU_23:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
GLU_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
GLU_23:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.1100 C/2.0
GLU_23:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.1600 CG CA HB1 HB2
GLU_23:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
GLU_23:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
GLU_23:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.4800 CD CB HG1 HG2
GLU_23:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
GLU_23:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
GLU_23:CD C c' cooh 0 0 0.3800 1 1 8 1.0000 9.4000 OE1/2.0 OE2 CG
GLU_23:OE1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 10.4000 CD/2.0
GLU_23:OE2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 13.3200 CD HE2
GLU_23:HE2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OE2
ALA_24:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5600 CA GLU_23:C/1.5 HN
ALA_24:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ALA_24:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4900 C CB N HA
ALA_24:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ALA_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
ALA_24:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.6400 C/2.0
ALA_24:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.8000 CA HB1 HB2 HB3
ALA_24:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_24:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_24:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ILE_25:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3700 CA ALA_24:C/1.5 HN
ILE_25:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ILE_25:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4400 C CB N HA
ILE_25:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ILE_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
ILE_25:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7200 C/2.0
ILE_25:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 6.4200 CG2 CG1 CA HB
ILE_25:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ILE_25:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 7.5000 CD1 CB HG11 HG12
ILE_25:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_25:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_25:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 7.6500 CB HG21 HG22 HG23
ILE_25:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_25:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_25:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_25:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 7.8000 CG1 HD11 HD12 HD13
ILE_25:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_25:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_25:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
CYS_26:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9200 CA ILE_25:C/1.5 HN
CYS_26:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
CYS_26:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3700 C CB N HA
CYS_26:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
CYS_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
CYS_26:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7400 C/2.0
CYS_26:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6300 SG CA HB1 HB2
CYS_26:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_26:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_26:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6100 CB CYS_16:SG
ALA_27:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.8900 CA CYS_26:C/1.5 HN
ALA_27:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ALA_27:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4300 C CB N HA
ALA_27:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ALA_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
ALA_27:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.4400 C/2.0
ALA_27:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.3600 CA HB1 HB2 HB3
ALA_27:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_27:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_27:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
THR_28:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5300 CA ALA_27:C/1.5 HN
THR_28:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
THR_28:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.0800 C CB N HA
THR_28:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
THR_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
THR_28:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.8000 C/2.0
THR_28:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.0300 CG2 OG1 CA HB
THR_28:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
THR_28:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 7.1900 CB HG1
THR_28:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
THR_28:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.3400 CB HG21 HG22 HG23
THR_28:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_28:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_28:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
TYR_29:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0100 CA THR_28:C/1.5 HN
TYR_29:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
TYR_29:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.6000 C CB N HA
TYR_29:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
TYR_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
TYR_29:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1300 C/2.0
TYR_29:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6600 CG CA HB1 HB2
TYR_29:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
TYR_29:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
TYR_29:CG C cp arG 0 0 0.0000 1 1 8 1.0000 11.5600 CD1/1.5 CD2/1.5 CB
TYR_29:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 12.8500 CE1/1.5 CG/1.5 HD1
TYR_29:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
TYR_29:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 14.4400 CG/1.5 CE2/1.5 HD2
TYR_29:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
TYR_29:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 16.6100 CZ/1.5 CD1/1.5 HE1
TYR_29:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1
TYR_29:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 17.1100 CD2/1.5 CZ/1.5 HE2
TYR_29:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2
TYR_29:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 19.9900 OH CE2/1.5 CE1/1.5
TYR_29:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 28.9800 CZ HH
TYR_29:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH
THR_30:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.3100 CA TYR_29:C/1.5 HN
THR_30:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
THR_30:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.7000 C CB N HA
THR_30:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
THR_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
THR_30:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.7700 C/2.0
THR_30:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.5500 CG2 OG1 CA HB
THR_30:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
THR_30:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 6.5700 CB HG1
THR_30:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
THR_30:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.2900 CB HG21 HG22 HG23
THR_30:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_30:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_30:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
GLY_31:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9900 CA THR_30:C/1.5 HN
GLY_31:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
GLY_31:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.5000 C N HA1 HA2
GLY_31:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
GLY_31:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
GLY_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
GLY_31:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.1200 C/2.0
CYS_32:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3000 CA GLY_31:C/1.5 HN
CYS_32:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
CYS_32:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.8900 C CB N HA
CYS_32:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
CYS_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
CYS_32:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0
CYS_32:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6600 SG CA HB1 HB2
CYS_32:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_32:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_32:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.3300 CB CYS_4:SG
ILE_33:N N n pepN 0 0 -0.5000 1 1 8 1.0000 6.0200 CA CYS_32:C/1.5 HN
ILE_33:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ILE_33:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.2400 C CB N HA
ILE_33:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ILE_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
ILE_33:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1900 C/2.0
ILE_33:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 5.4900 CG2 CG1 CA HB
ILE_33:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ILE_33:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 6.8500 CD1 CB HG11 HG12
ILE_33:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_33:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_33:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.4500 CB HG21 HG22 HG23
ILE_33:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_33:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_33:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_33:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.9400 CG1 HD11 HD12 HD13
ILE_33:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_33:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_33:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_34:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5200 CA ILE_33:C/1.5 HN
ILE_34:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ILE_34:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.8200 C CB N HA
ILE_34:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ILE_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
ILE_34:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.2200 C/2.0
ILE_34:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.1100 CG2 CG1 CA HB
ILE_34:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ILE_34:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.5900 CD1 CB HG11 HG12
ILE_34:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_34:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_34:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.7300 CB HG21 HG22 HG23
ILE_34:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_34:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_34:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_34:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 13.4100 CG1 HD11 HD12 HD13
ILE_34:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_34:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_34:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_35:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.0600 CA ILE_34:C/1.5 HN
ILE_35:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ILE_35:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 7.5200 C CB N HA
ILE_35:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ILE_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
ILE_35:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.9000 C/2.0
ILE_35:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.0700 CG2 CG1 CA HB
ILE_35:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ILE_35:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.4100 CD1 CB HG11 HG12
ILE_35:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_35:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
ILE_35:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.4600 CB HG21 HG22 HG23
ILE_35:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_35:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_35:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
ILE_35:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.8500 CG1 HD11 HD12 HD13
ILE_35:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_35:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
ILE_35:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
PRO_36:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0700 CA CD ILE_35:C/1.5
PRO_36:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.7800 C CB N HA
PRO_36:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
PRO_36:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 9.5300 N CG HD1 HD2
PRO_36:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_36:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_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
PRO_36:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.0900 C/2.0
PRO_36:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6700 CG CA HB1 HB2
PRO_36:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_36:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_36:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.1500 CD CB HG1 HG2
PRO_36:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
PRO_36:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
GLY_37:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.4800 CA PRO_36:C/1.5 HN
GLY_37:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
GLY_37:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 9.2000 C N HA1 HA2
GLY_37:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
GLY_37:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
GLY_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
GLY_37:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 12.0600 C/2.0
ALA_38:N N n pepN 0 0 -0.5000 1 1 8 1.0000 9.2400 CA GLY_37:C/1.5 HN
ALA_38:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ALA_38:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.2400 C CB N HA
ALA_38:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ALA_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
ALA_38:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 13.6500 C/2.0
ALA_38:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 10.4300 CA HB1 HB2 HB3
ALA_38:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_38:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_38:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
THR_39:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.7000 CA ALA_38:C/1.5 HN
THR_39:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
THR_39:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.4600 C CB N HA
THR_39:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
THR_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
THR_39:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8900 C/2.0
THR_39:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.7200 CG2 OG1 CA HB
THR_39:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
THR_39:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 11.6600 CB HG1
THR_39:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
THR_39:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.8100 CB HG21 HG22 HG23
THR_39:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_39:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
THR_39:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
CYS_40:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.6400 CA THR_39:C/1.5 HN
CYS_40:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
CYS_40:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.0500 C CB N HA
CYS_40:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
CYS_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
CYS_40:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6400 C/2.0
CYS_40:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 7.8000 SG CA HB1 HB2
CYS_40:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_40:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
CYS_40:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.3000 CB CYS_3:SG
PRO_41:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0000 CA CD CYS_40:C/1.5
PRO_41:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.9600 C CB N HA
PRO_41:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
PRO_41:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 10.4900 N CG HD1 HD2
PRO_41:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_41:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
PRO_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
PRO_41:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.8200 C/2.0
PRO_41:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 10.3900 CG CA HB1 HB2
PRO_41:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_41:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
PRO_41:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.9900 CD CB HG1 HG2
PRO_41:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
PRO_41:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
GLY_42:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.5500 CA PRO_41:C/1.5 HN
GLY_42:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
GLY_42:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 8.0000 C N HA1 HA2
GLY_42:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
GLY_42:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
GLY_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
GLY_42:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.4100 C/2.0
ASP_43:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5400 CA GLY_42:C/1.5 HN
ASP_43:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ASP_43:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8500 C CB N HA
ASP_43:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ASP_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
ASP_43:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.2900 C/2.0
ASP_43:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.7200 CG CA HB1 HB2
ASP_43:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ASP_43:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ASP_43:CG C c' cooh 0 0 0.3800 1 1 8 1.0000 8.5900 OD1/2.0 OD2 CB
ASP_43:OD1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 9.5900 CG/2.0
ASP_43:OD2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 11.4500 CG HD2
ASP_43:HD2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OD2
TYR_44:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2200 CA ASP_43:C/1.5 HN
TYR_44:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
TYR_44:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.5600 C CB N HA
TYR_44:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
TYR_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
TYR_44:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.0400 C/2.0
TYR_44:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4100 CG CA HB1 HB2
TYR_44:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
TYR_44:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
TYR_44:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.3400 CD1/1.5 CD2/1.5 CB
TYR_44:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.5900 CE1/1.5 CG/1.5 HD1
TYR_44:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
TYR_44:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 5.9400 CG/1.5 CE2/1.5 HD2
TYR_44:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
TYR_44:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 5.9700 CZ/1.5 CD1/1.5 HE1
TYR_44:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1
TYR_44:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 5.1700 CD2/1.5 CZ/1.5 HE2
TYR_44:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2
TYR_44:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 5.9600 OH CE2/1.5 CE1/1.5
TYR_44:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 8.6000 CZ HH
TYR_44:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH
ALA_45:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7600 CA TYR_44:C/1.5 HN
ALA_45:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ALA_45:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8900 C CB N HA
ALA_45:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ALA_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
ALA_45:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.5600 C/2.0
ALA_45:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 6.8200 CA HB1 HB2 HB3
ALA_45:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_45:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ALA_45:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ASNC_46:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.8000 CA ALA_45:C/1.5 HN
ASNC_46:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
ASNC_46:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.1500 C CB N HA
ASNC_46:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
ASNC_46:C C c- pep- 0 0 0.1400 1 1 8 1.0000 6.6100 O/1.5 OXT/1.5 CA
ASNC_46:O O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.1800 C/1.5
ASNC_46:OXT O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.8600 C/1.5
ASNC_46:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.2700 CG CA HB1 HB2
ASNC_46:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ASNC_46:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
ASNC_46:CG C c' coG 0 0 0.3800 1 1 8 1.0000 7.9800 OD1/2.0 ND2/1.5 CB
ASNC_46:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 11.0000 CG/2.0
ASNC_46:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 10.3200 CG/1.5 HD21 HD22
ASNC_46:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
ASNC_46:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
#atomset
@quartet torsion *:*_*:chi1
N CA CB OG1
@quartet torsion *:*_*:chi2
CA CB OG1 HG1
@quartet torsion *:*_*:ch2'
CA CB CG2 HG21
@quartet torsion *:*_*:psi
N CA C *:N
@quartet torsion *:*_*:omeg
CA C *:N *:CA
@quartet torsion *:*_*:phi
*:C N CA C
@quartet torsion *:CYS_*:chi1
N CA CB SG
@quartet torsion *:*_*:chi1
N CA CB CG
@quartet torsion *:SER_*:chi1
N CA CB OG
@quartet torsion *:SER_*:chi2
CA CB OG HG
@quartet torsion *:*_*:chi1
N CA CB CG1
@quartet torsion *:ILE_*:chi2
CA CB CG1 CD1
@quartet torsion *:ILE_*:chi3
CB CG1 CD1 HD11
@quartet torsion *:VAL_*:chi2
CA CB CG1 HG11
@quartet torsion *:ALA_*:chi1
N CA CB HB1
@quartet torsion *:*_*:chi2
CA CB CG CD
@quartet torsion *:ARG_*:chi3
CB CG CD NE
@quartet torsion *:ARG_*:chi4
CG CD NE CZ
@quartet torsion *:ARG_*:chi5
CD NE CZ NH1
@quartet torsion *:*_*:chi2
CA CB CG ND2
@quartet torsion *:*_*:chi3
CB CG ND2 HD21
@quartet torsion *:*_*:chi2
CA CB CG CD1
@quartet torsion *:LEU_18:chi3
CB CG CD1 HD11
@quartet torsion *:LEU_18:ch2'
CA CB CG CD2
@quartet torsion *:LEU_18:ch3'
CB CG CD2 HD21
@quartet torsion *:GLU_23:chi3
CB CG CD OE2
@quartet torsion *:GLU_23:chi4
CG CD OE2 HE2
@quartet torsion *:TYR_*:chi3
CE1 CZ OH HH
@quartet torsion *:ASP_43:chi2
CA CB CG OD2
@quartet torsion *:ASP_43:chi3
CB CG OD2 HD2
@list subset CRN$TURNT1
CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
GLY_42:N HN CA HA1 HA2 C O
ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2
TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
@list subset CRN$TURN
CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
GLY_42:N HN CA HA1 HA2 C O
ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2
TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
@list subset CRN$SHEETS1
CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
CYS_3:N HN CA HA C O CB HB1 HB2 SG
CYS_4:N HN CA HA C O CB HB1 HB2 SG
CYS_32:N HN CA HA C O CB HB1 HB2 SG
ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
@list subset CRN$SHEET
CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
CYS_3:N HN CA HA C O CB HB1 HB2 SG
CYS_4:N HN CA HA C O CB HB1 HB2 SG
CYS_32:N HN CA HA C O CB HB1 HB2 SG
ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
@list subset CRN$HELIXH2
CRAMBIN:GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2
ALA_24:N HN CA HA C O CB HB1 HB2 HB3
ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
CYS_26:N HN CA HA C O CB HB1 HB2 SG
ALA_27:N HN CA HA C O CB HB1 HB2 HB3
THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
@list subset CRN$HELIXH1
CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
ALA_9:N HN CA HA C O CB HB1 HB2 HB3
ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
SER_11:N HN CA HA C O CB HB1 HB2 OG HG
ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ
ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
CYS_16:N HN CA HA C O CB HB1 HB2 SG
ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23
PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
@list subset CRN$HELIX
CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
ALA_9:N HN CA HA C O CB HB1 HB2 HB3
ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
SER_11:N HN CA HA C O CB HB1 HB2 OG HG
ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ
ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
CYS_16:N HN CA HA C O CB HB1 HB2 SG
ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23
PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2
ALA_24:N HN CA HA C O CB HB1 HB2 HB3
ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
CYS_26:N HN CA HA C O CB HB1 HB2 SG
ALA_27:N HN CA HA C O CB HB1 HB2 HB3
THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
#end
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