pub_soft/pymol-open-source
3
0
Fork 0
mirror of https://github.com/schrodinger/pymol-open-source.git synced 2026-06-03 19:54:24 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
master
pymol-open-source/data/chem_comp_bond-top100.cif
Thomas Holder 680f313001 cartoon_trace_atoms for sheets, fast connect_mode=4
2015-08-31 02:08:17 +00:00

2293 lines
57 KiB
Plaintext
Raw Permalink Blame History

#
# chemical components bond records for the most frequent monomers in the PDB
#
# This file is a subset of the components.cif dictionary
#
data_chem_comp_bond_top100
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
1PE OH2 C12 SING N N 1
1PE OH2 HO2 SING N N 2
1PE C12 C22 SING N N 3
1PE C12 H121 SING N N 4
1PE C12 H122 SING N N 5
1PE C22 OH3 SING N N 6
1PE C22 H221 SING N N 7
1PE C22 H222 SING N N 8
1PE OH3 C23 SING N N 9
1PE C13 C23 SING N N 10
1PE C13 OH4 SING N N 11
1PE C13 H131 SING N N 12
1PE C13 H132 SING N N 13
1PE C23 H231 SING N N 14
1PE C23 H232 SING N N 15
1PE OH4 C24 SING N N 16
1PE C14 C24 SING N N 17
1PE C14 OH5 SING N N 18
1PE C14 H141 SING N N 19
1PE C14 H142 SING N N 20
1PE C24 H241 SING N N 21
1PE C24 H242 SING N N 22
1PE OH5 C25 SING N N 23
1PE C15 C25 SING N N 24
1PE C15 OH6 SING N N 25
1PE C15 H151 SING N N 26
1PE C15 H152 SING N N 27
1PE C25 H251 SING N N 28
1PE C25 H252 SING N N 29
1PE OH6 C26 SING N N 30
1PE C16 C26 SING N N 31
1PE C16 OH7 SING N N 32
1PE C16 H161 SING N N 33
1PE C16 H162 SING N N 34
1PE C26 H261 SING N N 35
1PE C26 H262 SING N N 36
1PE OH7 HO7 SING N N 37
A OP3 P SING N N 1
A OP3 HOP3 SING N N 2
A P OP1 DOUB N N 3
A P OP2 SING N N 4
A P "O5'" SING N N 5
A OP2 HOP2 SING N N 6
A "O5'" "C5'" SING N N 7
A "C5'" "C4'" SING N N 8
A "C5'" "H5'" SING N N 9
A "C5'" "H5''" SING N N 10
A "C4'" "O4'" SING N N 11
A "C4'" "C3'" SING N N 12
A "C4'" "H4'" SING N N 13
A "O4'" "C1'" SING N N 14
A "C3'" "O3'" SING N N 15
A "C3'" "C2'" SING N N 16
A "C3'" "H3'" SING N N 17
A "O3'" "HO3'" SING N N 18
A "C2'" "O2'" SING N N 19
A "C2'" "C1'" SING N N 20
A "C2'" "H2'" SING N N 21
A "O2'" "HO2'" SING N N 22
A "C1'" N9 SING N N 23
A "C1'" "H1'" SING N N 24
A N9 C8 SING Y N 25
A N9 C4 SING Y N 26
A C8 N7 DOUB Y N 27
A C8 H8 SING N N 28
A N7 C5 SING Y N 29
A C5 C6 SING Y N 30
A C5 C4 DOUB Y N 31
A C6 N6 SING N N 32
A C6 N1 DOUB Y N 33
A N6 H61 SING N N 34
A N6 H62 SING N N 35
A N1 C2 SING Y N 36
A C2 N3 DOUB Y N 37
A C2 H2 SING N N 38
A N3 C4 SING Y N 39
ACE C O DOUB N N 1
ACE C CH3 SING N N 2
ACE C H SING N N 3
ACE CH3 H1 SING N N 4
ACE CH3 H2 SING N N 5
ACE CH3 H3 SING N N 6
ACT C O DOUB N N 1
ACT C OXT SING N N 2
ACT C CH3 SING N N 3
ACT CH3 H1 SING N N 4
ACT CH3 H2 SING N N 5
ACT CH3 H3 SING N N 6
ACY C O DOUB N N 1
ACY C OXT SING N N 2
ACY C CH3 SING N N 3
ACY OXT HXT SING N N 4
ACY CH3 H1 SING N N 5
ACY CH3 H2 SING N N 6
ACY CH3 H3 SING N N 7
ADP PB O1B DOUB N N 1
ADP PB O2B SING N N 2
ADP PB O3B SING N N 3
ADP PB O3A SING N N 4
ADP O2B HOB2 SING N N 5
ADP O3B HOB3 SING N N 6
ADP PA O1A DOUB N N 7
ADP PA O2A SING N N 8
ADP PA O3A SING N N 9
ADP PA "O5'" SING N N 10
ADP O2A HOA2 SING N N 11
ADP "O5'" "C5'" SING N N 12
ADP "C5'" "C4'" SING N N 13
ADP "C5'" "H5'1" SING N N 14
ADP "C5'" "H5'2" SING N N 15
ADP "C4'" "O4'" SING N N 16
ADP "C4'" "C3'" SING N N 17
ADP "C4'" "H4'" SING N N 18
ADP "O4'" "C1'" SING N N 19
ADP "C3'" "O3'" SING N N 20
ADP "C3'" "C2'" SING N N 21
ADP "C3'" "H3'" SING N N 22
ADP "O3'" "HO3'" SING N N 23
ADP "C2'" "O2'" SING N N 24
ADP "C2'" "C1'" SING N N 25
ADP "C2'" "H2'" SING N N 26
ADP "O2'" "HO2'" SING N N 27
ADP "C1'" N9 SING N N 28
ADP "C1'" "H1'" SING N N 29
ADP N9 C8 SING Y N 30
ADP N9 C4 SING Y N 31
ADP C8 N7 DOUB Y N 32
ADP C8 H8 SING N N 33
ADP N7 C5 SING Y N 34
ADP C5 C6 SING Y N 35
ADP C5 C4 DOUB Y N 36
ADP C6 N6 SING N N 37
ADP C6 N1 DOUB Y N 38
ADP N6 HN61 SING N N 39
ADP N6 HN62 SING N N 40
ADP N1 C2 SING Y N 41
ADP C2 N3 DOUB Y N 42
ADP C2 H2 SING N N 43
ADP N3 C4 SING Y N 44
ALA N CA SING N N 1
ALA N H SING N N 2
ALA N H2 SING N N 3
ALA CA C SING N N 4
ALA CA CB SING N N 5
ALA CA HA SING N N 6
ALA C O DOUB N N 7
ALA C OXT SING N N 8
ALA CB HB1 SING N N 9
ALA CB HB2 SING N N 10
ALA CB HB3 SING N N 11
ALA OXT HXT SING N N 12
AMP P O1P DOUB N N 1
AMP P O2P SING N N 2
AMP P O3P SING N N 3
AMP P "O5'" SING N N 4
AMP O2P HOP2 SING N N 5
AMP O3P HOP3 SING N N 6
AMP "O5'" "C5'" SING N N 7
AMP "C5'" "C4'" SING N N 8
AMP "C5'" "H5'1" SING N N 9
AMP "C5'" "H5'2" SING N N 10
AMP "C4'" "O4'" SING N N 11
AMP "C4'" "C3'" SING N N 12
AMP "C4'" "H4'" SING N N 13
AMP "O4'" "C1'" SING N N 14
AMP "C3'" "O3'" SING N N 15
AMP "C3'" "C2'" SING N N 16
AMP "C3'" "H3'" SING N N 17
AMP "O3'" "HO3'" SING N N 18
AMP "C2'" "O2'" SING N N 19
AMP "C2'" "C1'" SING N N 20
AMP "C2'" "H2'" SING N N 21
AMP "O2'" "HO2'" SING N N 22
AMP "C1'" N9 SING N N 23
AMP "C1'" "H1'" SING N N 24
AMP N9 C8 SING Y N 25
AMP N9 C4 SING Y N 26
AMP C8 N7 DOUB Y N 27
AMP C8 H8 SING N N 28
AMP N7 C5 SING Y N 29
AMP C5 C6 SING Y N 30
AMP C5 C4 DOUB Y N 31
AMP C6 N6 SING N N 32
AMP C6 N1 DOUB Y N 33
AMP N6 HN61 SING N N 34
AMP N6 HN62 SING N N 35
AMP N1 C2 SING Y N 36
AMP C2 N3 DOUB Y N 37
AMP C2 H2 SING N N 38
AMP N3 C4 SING Y N 39
ANP PG O1G DOUB N N 1
ANP PG O2G SING N N 2
ANP PG O3G SING N N 3
ANP PG N3B SING N N 4
ANP O2G HOG2 SING N N 5
ANP O3G HOG3 SING N N 6
ANP PB O1B DOUB N N 7
ANP PB O2B SING N N 8
ANP PB N3B SING N N 9
ANP PB O3A SING N N 10
ANP O2B HOB2 SING N N 11
ANP N3B HNB1 SING N N 12
ANP PA O1A DOUB N N 13
ANP PA O2A SING N N 14
ANP PA O3A SING N N 15
ANP PA "O5'" SING N N 16
ANP O2A HOA2 SING N N 17
ANP "O5'" "C5'" SING N N 18
ANP "C5'" "C4'" SING N N 19
ANP "C5'" "H5'1" SING N N 20
ANP "C5'" "H5'2" SING N N 21
ANP "C4'" "O4'" SING N N 22
ANP "C4'" "C3'" SING N N 23
ANP "C4'" "H4'" SING N N 24
ANP "O4'" "C1'" SING N N 25
ANP "C3'" "O3'" SING N N 26
ANP "C3'" "C2'" SING N N 27
ANP "C3'" "H3'" SING N N 28
ANP "O3'" "HO3'" SING N N 29
ANP "C2'" "O2'" SING N N 30
ANP "C2'" "C1'" SING N N 31
ANP "C2'" "H2'" SING N N 32
ANP "O2'" "HO2'" SING N N 33
ANP "C1'" N9 SING N N 34
ANP "C1'" "H1'" SING N N 35
ANP N9 C8 SING Y N 36
ANP N9 C4 SING Y N 37
ANP C8 N7 DOUB Y N 38
ANP C8 H8 SING N N 39
ANP N7 C5 SING Y N 40
ANP C5 C6 SING Y N 41
ANP C5 C4 DOUB Y N 42
ANP C6 N6 SING N N 43
ANP C6 N1 DOUB Y N 44
ANP N6 HN61 SING N N 45
ANP N6 HN62 SING N N 46
ANP N1 C2 SING Y N 47
ANP C2 N3 DOUB Y N 48
ANP C2 H2 SING N N 49
ANP N3 C4 SING Y N 50
ARG N CA SING N N 1
ARG N H SING N N 2
ARG N H2 SING N N 3
ARG CA C SING N N 4
ARG CA CB SING N N 5
ARG CA HA SING N N 6
ARG C O DOUB N N 7
ARG C OXT SING N N 8
ARG CB CG SING N N 9
ARG CB HB2 SING N N 10
ARG CB HB3 SING N N 11
ARG CG CD SING N N 12
ARG CG HG2 SING N N 13
ARG CG HG3 SING N N 14
ARG CD NE SING N N 15
ARG CD HD2 SING N N 16
ARG CD HD3 SING N N 17
ARG NE CZ SING N N 18
ARG NE HE SING N N 19
ARG CZ NH1 SING N N 20
ARG CZ NH2 DOUB N N 21
ARG NH1 HH11 SING N N 22
ARG NH1 HH12 SING N N 23
ARG NH2 HH21 SING N N 24
ARG NH2 HH22 SING N N 25
ARG OXT HXT SING N N 26
ASN N CA SING N N 1
ASN N H SING N N 2
ASN N H2 SING N N 3
ASN CA C SING N N 4
ASN CA CB SING N N 5
ASN CA HA SING N N 6
ASN C O DOUB N N 7
ASN C OXT SING N N 8
ASN CB CG SING N N 9
ASN CB HB2 SING N N 10
ASN CB HB3 SING N N 11
ASN CG OD1 DOUB N N 12
ASN CG ND2 SING N N 13
ASN ND2 HD21 SING N N 14
ASN ND2 HD22 SING N N 15
ASN OXT HXT SING N N 16
ASP N CA SING N N 1
ASP N H SING N N 2
ASP N H2 SING N N 3
ASP CA C SING N N 4
ASP CA CB SING N N 5
ASP CA HA SING N N 6
ASP C O DOUB N N 7
ASP C OXT SING N N 8
ASP CB CG SING N N 9
ASP CB HB2 SING N N 10
ASP CB HB3 SING N N 11
ASP CG OD1 DOUB N N 12
ASP CG OD2 SING N N 13
ASP OD2 HD2 SING N N 14
ASP OXT HXT SING N N 15
ATP PG O1G DOUB N N 1
ATP PG O2G SING N N 2
ATP PG O3G SING N N 3
ATP PG O3B SING N N 4
ATP O2G HOG2 SING N N 5
ATP O3G HOG3 SING N N 6
ATP PB O1B DOUB N N 7
ATP PB O2B SING N N 8
ATP PB O3B SING N N 9
ATP PB O3A SING N N 10
ATP O2B HOB2 SING N N 11
ATP PA O1A DOUB N N 12
ATP PA O2A SING N N 13
ATP PA O3A SING N N 14
ATP PA "O5'" SING N N 15
ATP O2A HOA2 SING N N 16
ATP "O5'" "C5'" SING N N 17
ATP "C5'" "C4'" SING N N 18
ATP "C5'" "H5'1" SING N N 19
ATP "C5'" "H5'2" SING N N 20
ATP "C4'" "O4'" SING N N 21
ATP "C4'" "C3'" SING N N 22
ATP "C4'" "H4'" SING N N 23
ATP "O4'" "C1'" SING N N 24
ATP "C3'" "O3'" SING N N 25
ATP "C3'" "C2'" SING N N 26
ATP "C3'" "H3'" SING N N 27
ATP "O3'" "HO3'" SING N N 28
ATP "C2'" "O2'" SING N N 29
ATP "C2'" "C1'" SING N N 30
ATP "C2'" "H2'" SING N N 31
ATP "O2'" "HO2'" SING N N 32
ATP "C1'" N9 SING N N 33
ATP "C1'" "H1'" SING N N 34
ATP N9 C8 SING Y N 35
ATP N9 C4 SING Y N 36
ATP C8 N7 DOUB Y N 37
ATP C8 H8 SING N N 38
ATP N7 C5 SING Y N 39
ATP C5 C6 SING Y N 40
ATP C5 C4 DOUB Y N 41
ATP C6 N6 SING N N 42
ATP C6 N1 DOUB Y N 43
ATP N6 HN61 SING N N 44
ATP N6 HN62 SING N N 45
ATP N1 C2 SING Y N 46
ATP C2 N3 DOUB Y N 47
ATP C2 H2 SING N N 48
ATP N3 C4 SING Y N 49
BGC C2 C3 SING N N 1
BGC C2 C1 SING N N 2
BGC C2 O2 SING N N 3
BGC C2 H2 SING N N 4
BGC C3 C4 SING N N 5
BGC C3 O3 SING N N 6
BGC C3 H3 SING N N 7
BGC C4 C5 SING N N 8
BGC C4 O4 SING N N 9
BGC C4 H4 SING N N 10
BGC C5 C6 SING N N 11
BGC C5 O5 SING N N 12
BGC C5 H5 SING N N 13
BGC C6 O6 SING N N 14
BGC C6 H6C1 SING N N 15
BGC C6 H6C2 SING N N 16
BGC C1 O1 SING N N 17
BGC C1 O5 SING N N 18
BGC C1 H1 SING N N 19
BGC O1 HA SING N N 20
BGC O2 HB SING N N 21
BGC O3 HC SING N N 22
BGC O4 HD SING N N 23
BGC O6 H6 SING N N 24
BMA C1 C2 SING N N 1
BMA C1 O1 SING N N 2
BMA C1 O5 SING N N 3
BMA C1 H1 SING N N 4
BMA C2 C3 SING N N 5
BMA C2 O2 SING N N 6
BMA C2 H2 SING N N 7
BMA C3 C4 SING N N 8
BMA C3 O3 SING N N 9
BMA C3 H3 SING N N 10
BMA C4 C5 SING N N 11
BMA C4 O4 SING N N 12
BMA C4 H4 SING N N 13
BMA C5 C6 SING N N 14
BMA C5 O5 SING N N 15
BMA C5 H5 SING N N 16
BMA C6 O6 SING N N 17
BMA C6 H61 SING N N 18
BMA C6 H62 SING N N 19
BMA O1 HO1 SING N N 20
BMA O2 HO2 SING N N 21
BMA O3 HO3 SING N N 22
BMA O4 HO4 SING N N 23
BMA O6 HO6 SING N N 24
BME C1 C2 SING N N 1
BME C1 O1 SING N N 2
BME C1 H11 SING N N 3
BME C1 H12 SING N N 4
BME C2 S2 SING N N 5
BME C2 H21 SING N N 6
BME C2 H22 SING N N 7
BME O1 HO1 SING N N 8
BME S2 HS2 SING N N 9
C OP3 P SING N N 1
C OP3 HOP3 SING N N 2
C P OP1 DOUB N N 3
C P OP2 SING N N 4
C P "O5'" SING N N 5
C OP2 HOP2 SING N N 6
C "O5'" "C5'" SING N N 7
C "C5'" "C4'" SING N N 8
C "C5'" "H5'" SING N N 9
C "C5'" "H5''" SING N N 10
C "C4'" "O4'" SING N N 11
C "C4'" "C3'" SING N N 12
C "C4'" "H4'" SING N N 13
C "O4'" "C1'" SING N N 14
C "C3'" "O3'" SING N N 15
C "C3'" "C2'" SING N N 16
C "C3'" "H3'" SING N N 17
C "O3'" "HO3'" SING N N 18
C "C2'" "O2'" SING N N 19
C "C2'" "C1'" SING N N 20
C "C2'" "H2'" SING N N 21
C "O2'" "HO2'" SING N N 22
C "C1'" N1 SING N N 23
C "C1'" "H1'" SING N N 24
C N1 C2 SING N N 25
C N1 C6 SING N N 26
C C2 O2 DOUB N N 27
C C2 N3 SING N N 28
C N3 C4 DOUB N N 29
C C4 N4 SING N N 30
C C4 C5 SING N N 31
C N4 H41 SING N N 32
C N4 H42 SING N N 33
C C5 C6 DOUB N N 34
C C5 H5 SING N N 35
C C6 H6 SING N N 36
CIT C1 O1 DOUB N N 1
CIT C1 O2 SING N N 2
CIT C1 C2 SING N N 3
CIT O2 HO2 SING N N 4
CIT C2 C3 SING N N 5
CIT C2 H21 SING N N 6
CIT C2 H22 SING N N 7
CIT C3 O7 SING N N 8
CIT C3 C4 SING N N 9
CIT C3 C6 SING N N 10
CIT O7 HO7 SING N N 11
CIT C4 C5 SING N N 12
CIT C4 H41 SING N N 13
CIT C4 H42 SING N N 14
CIT C5 O3 DOUB N N 15
CIT C5 O4 SING N N 16
CIT O4 HO4 SING N N 17
CIT C6 O5 DOUB N N 18
CIT C6 O6 SING N N 19
CIT O6 HO6 SING N N 20
COA N1A C2A SING Y N 1
COA N1A C6A DOUB Y N 2
COA C2A N3A DOUB Y N 3
COA C2A H2A SING N N 4
COA N3A C4A SING Y N 5
COA C4A C5A DOUB Y N 6
COA C4A N9A SING Y N 7
COA C5A C6A SING Y N 8
COA C5A N7A SING Y N 9
COA C6A N6A SING N N 10
COA N6A H61A SING N N 11
COA N6A H62A SING N N 12
COA N7A C8A DOUB Y N 13
COA C8A N9A SING Y N 14
COA C8A H8A SING N N 15
COA N9A C1B SING N N 16
COA C1B C2B SING N N 17
COA C1B O4B SING N N 18
COA C1B H1B SING N N 19
COA C2B O2B SING N N 20
COA C2B C3B SING N N 21
COA C2B H2B SING N N 22
COA O2B HO2A SING N N 23
COA C3B O3B SING N N 24
COA C3B C4B SING N N 25
COA C3B H3B SING N N 26
COA O3B P3B SING N N 27
COA P3B O7A DOUB N N 28
COA P3B O8A SING N N 29
COA P3B O9A SING N N 30
COA O8A HOA8 SING N N 31
COA O9A HOA9 SING N N 32
COA C4B O4B SING N N 33
COA C4B C5B SING N N 34
COA C4B H4B SING N N 35
COA C5B O5B SING N N 36
COA C5B H51A SING N N 37
COA C5B H52A SING N N 38
COA O5B P1A SING N N 39
COA P1A O1A DOUB N N 40
COA P1A O2A SING N N 41
COA P1A O3A SING N N 42
COA O2A HOA2 SING N N 43
COA O3A P2A SING N N 44
COA P2A O4A DOUB N N 45
COA P2A O5A SING N N 46
COA P2A O6A SING N N 47
COA O5A HOA5 SING N N 48
COA O6A CCP SING N N 49
COA CBP CCP SING N N 50
COA CBP CDP SING N N 51
COA CBP CEP SING N N 52
COA CBP CAP SING N N 53
COA CCP H121 SING N N 54
COA CCP H122 SING N N 55
COA CDP H131 SING N N 56
COA CDP H132 SING N N 57
COA CDP H133 SING N N 58
COA CEP H141 SING N N 59
COA CEP H142 SING N N 60
COA CEP H143 SING N N 61
COA CAP OAP SING N N 62
COA CAP C9P SING N N 63
COA CAP H10 SING N N 64
COA OAP HO1 SING N N 65
COA C9P O9P DOUB N N 66
COA C9P N8P SING N N 67
COA N8P C7P SING N N 68
COA N8P HN8 SING N N 69
COA C7P C6P SING N N 70
COA C7P H71 SING N N 71
COA C7P H72 SING N N 72
COA C6P C5P SING N N 73
COA C6P H61 SING N N 74
COA C6P H62 SING N N 75
COA C5P O5P DOUB N N 76
COA C5P N4P SING N N 77
COA N4P C3P SING N N 78
COA N4P HN4 SING N N 79
COA C3P C2P SING N N 80
COA C3P H31 SING N N 81
COA C3P H32 SING N N 82
COA C2P S1P SING N N 83
COA C2P H21 SING N N 84
COA C2P H22 SING N N 85
COA S1P HS1 SING N N 86
CSO N CA SING N N 1
CSO N H SING N N 2
CSO N HN2 SING N N 3
CSO CA CB SING N N 4
CSO CA C SING N N 5
CSO CA HA SING N N 6
CSO CB SG SING N N 7
CSO CB HB2 SING N N 8
CSO CB HB3 SING N N 9
CSO SG OD SING N N 10
CSO C O DOUB N N 11
CSO C OXT SING N N 12
CSO OXT HXT SING N N 13
CSO OD HD SING N N 14
CYS N CA SING N N 1
CYS N H SING N N 2
CYS N H2 SING N N 3
CYS CA C SING N N 4
CYS CA CB SING N N 5
CYS CA HA SING N N 6
CYS C O DOUB N N 7
CYS C OXT SING N N 8
CYS CB SG SING N N 9
CYS CB HB2 SING N N 10
CYS CB HB3 SING N N 11
CYS SG HG SING N N 12
CYS OXT HXT SING N N 13
DA OP3 P SING N N 1
DA OP3 HOP3 SING N N 2
DA P OP1 DOUB N N 3
DA P OP2 SING N N 4
DA P "O5'" SING N N 5
DA OP2 HOP2 SING N N 6
DA "O5'" "C5'" SING N N 7
DA "C5'" "C4'" SING N N 8
DA "C5'" "H5'" SING N N 9
DA "C5'" "H5''" SING N N 10
DA "C4'" "O4'" SING N N 11
DA "C4'" "C3'" SING N N 12
DA "C4'" "H4'" SING N N 13
DA "O4'" "C1'" SING N N 14
DA "C3'" "O3'" SING N N 15
DA "C3'" "C2'" SING N N 16
DA "C3'" "H3'" SING N N 17
DA "O3'" "HO3'" SING N N 18
DA "C2'" "C1'" SING N N 19
DA "C2'" "H2'" SING N N 20
DA "C2'" "H2''" SING N N 21
DA "C1'" N9 SING N N 22
DA "C1'" "H1'" SING N N 23
DA N9 C8 SING Y N 24
DA N9 C4 SING Y N 25
DA C8 N7 DOUB Y N 26
DA C8 H8 SING N N 27
DA N7 C5 SING Y N 28
DA C5 C6 SING Y N 29
DA C5 C4 DOUB Y N 30
DA C6 N6 SING N N 31
DA C6 N1 DOUB Y N 32
DA N6 H61 SING N N 33
DA N6 H62 SING N N 34
DA N1 C2 SING Y N 35
DA C2 N3 DOUB Y N 36
DA C2 H2 SING N N 37
DA N3 C4 SING Y N 38
DC OP3 P SING N N 1
DC OP3 HOP3 SING N N 2
DC P OP1 DOUB N N 3
DC P OP2 SING N N 4
DC P "O5'" SING N N 5
DC OP2 HOP2 SING N N 6
DC "O5'" "C5'" SING N N 7
DC "C5'" "C4'" SING N N 8
DC "C5'" "H5'" SING N N 9
DC "C5'" "H5''" SING N N 10
DC "C4'" "O4'" SING N N 11
DC "C4'" "C3'" SING N N 12
DC "C4'" "H4'" SING N N 13
DC "O4'" "C1'" SING N N 14
DC "C3'" "O3'" SING N N 15
DC "C3'" "C2'" SING N N 16
DC "C3'" "H3'" SING N N 17
DC "O3'" "HO3'" SING N N 18
DC "C2'" "C1'" SING N N 19
DC "C2'" "H2'" SING N N 20
DC "C2'" "H2''" SING N N 21
DC "C1'" N1 SING N N 22
DC "C1'" "H1'" SING N N 23
DC N1 C2 SING N N 24
DC N1 C6 SING N N 25
DC C2 O2 DOUB N N 26
DC C2 N3 SING N N 27
DC N3 C4 DOUB N N 28
DC C4 N4 SING N N 29
DC C4 C5 SING N N 30
DC N4 H41 SING N N 31
DC N4 H42 SING N N 32
DC C5 C6 DOUB N N 33
DC C5 H5 SING N N 34
DC C6 H6 SING N N 35
DG OP3 P SING N N 1
DG OP3 HOP3 SING N N 2
DG P OP1 DOUB N N 3
DG P OP2 SING N N 4
DG P "O5'" SING N N 5
DG OP2 HOP2 SING N N 6
DG "O5'" "C5'" SING N N 7
DG "C5'" "C4'" SING N N 8
DG "C5'" "H5'" SING N N 9
DG "C5'" "H5''" SING N N 10
DG "C4'" "O4'" SING N N 11
DG "C4'" "C3'" SING N N 12
DG "C4'" "H4'" SING N N 13
DG "O4'" "C1'" SING N N 14
DG "C3'" "O3'" SING N N 15
DG "C3'" "C2'" SING N N 16
DG "C3'" "H3'" SING N N 17
DG "O3'" "HO3'" SING N N 18
DG "C2'" "C1'" SING N N 19
DG "C2'" "H2'" SING N N 20
DG "C2'" "H2''" SING N N 21
DG "C1'" N9 SING N N 22
DG "C1'" "H1'" SING N N 23
DG N9 C8 SING Y N 24
DG N9 C4 SING Y N 25
DG C8 N7 DOUB Y N 26
DG C8 H8 SING N N 27
DG N7 C5 SING Y N 28
DG C5 C6 SING N N 29
DG C5 C4 DOUB Y N 30
DG C6 O6 DOUB N N 31
DG C6 N1 SING N N 32
DG N1 C2 SING N N 33
DG N1 H1 SING N N 34
DG C2 N2 SING N N 35
DG C2 N3 DOUB N N 36
DG N2 H21 SING N N 37
DG N2 H22 SING N N 38
DG N3 C4 SING N N 39
DMS S O DOUB N N 1
DMS S C1 SING N N 2
DMS S C2 SING N N 3
DMS C1 H11 SING N N 4
DMS C1 H12 SING N N 5
DMS C1 H13 SING N N 6
DMS C2 H21 SING N N 7
DMS C2 H22 SING N N 8
DMS C2 H23 SING N N 9
DT OP3 P SING N N 1
DT OP3 HOP3 SING N N 2
DT P OP1 DOUB N N 3
DT P OP2 SING N N 4
DT P "O5'" SING N N 5
DT OP2 HOP2 SING N N 6
DT "O5'" "C5'" SING N N 7
DT "C5'" "C4'" SING N N 8
DT "C5'" "H5'" SING N N 9
DT "C5'" "H5''" SING N N 10
DT "C4'" "O4'" SING N N 11
DT "C4'" "C3'" SING N N 12
DT "C4'" "H4'" SING N N 13
DT "O4'" "C1'" SING N N 14
DT "C3'" "O3'" SING N N 15
DT "C3'" "C2'" SING N N 16
DT "C3'" "H3'" SING N N 17
DT "O3'" "HO3'" SING N N 18
DT "C2'" "C1'" SING N N 19
DT "C2'" "H2'" SING N N 20
DT "C2'" "H2''" SING N N 21
DT "C1'" N1 SING N N 22
DT "C1'" "H1'" SING N N 23
DT N1 C2 SING N N 24
DT N1 C6 SING N N 25
DT C2 O2 DOUB N N 26
DT C2 N3 SING N N 27
DT N3 C4 SING N N 28
DT N3 H3 SING N N 29
DT C4 O4 DOUB N N 30
DT C4 C5 SING N N 31
DT C5 C7 SING N N 32
DT C5 C6 DOUB N N 33
DT C7 H71 SING N N 34
DT C7 H72 SING N N 35
DT C7 H73 SING N N 36
DT C6 H6 SING N N 37
EDO C1 O1 SING N N 1
EDO C1 C2 SING N N 2
EDO C1 H11 SING N N 3
EDO C1 H12 SING N N 4
EDO O1 HO1 SING N N 5
EDO C2 O2 SING N N 6
EDO C2 H21 SING N N 7
EDO C2 H22 SING N N 8
EDO O2 HO2 SING N N 9
EPE N1 C2 SING N N 1
EPE N1 C6 SING N N 2
EPE N1 C9 SING N N 3
EPE C2 C3 SING N N 4
EPE C2 H21 SING N N 5
EPE C2 H22 SING N N 6
EPE C3 N4 SING N N 7
EPE C3 H31 SING N N 8
EPE C3 H32 SING N N 9
EPE N4 C5 SING N N 10
EPE N4 C7 SING N N 11
EPE C5 C6 SING N N 12
EPE C5 H51 SING N N 13
EPE C5 H52 SING N N 14
EPE C6 H61 SING N N 15
EPE C6 H62 SING N N 16
EPE C7 C8 SING N N 17
EPE C7 H71 SING N N 18
EPE C7 H72 SING N N 19
EPE C8 O8 SING N N 20
EPE C8 H81 SING N N 21
EPE C8 H82 SING N N 22
EPE O8 HO8 SING N N 23
EPE C9 C10 SING N N 24
EPE C9 H91 SING N N 25
EPE C9 H92 SING N N 26
EPE C10 S SING N N 27
EPE C10 H101 SING N N 28
EPE C10 H102 SING N N 29
EPE S O1S DOUB N N 30
EPE S O2S DOUB N N 31
EPE S O3S SING N N 32
EPE O3S HOS3 SING N N 33
FAD PA O1A DOUB N N 1
FAD PA O2A SING N N 2
FAD PA O5B SING N N 3
FAD PA O3P SING N N 4
FAD O2A HOA2 SING N N 5
FAD O5B C5B SING N N 6
FAD C5B C4B SING N N 7
FAD C5B H51A SING N N 8
FAD C5B H52A SING N N 9
FAD C4B O4B SING N N 10
FAD C4B C3B SING N N 11
FAD C4B H4B SING N N 12
FAD O4B C1B SING N N 13
FAD C3B O3B SING N N 14
FAD C3B C2B SING N N 15
FAD C3B H3B SING N N 16
FAD O3B HO3A SING N N 17
FAD C2B O2B SING N N 18
FAD C2B C1B SING N N 19
FAD C2B H2B SING N N 20
FAD O2B HO2A SING N N 21
FAD C1B N9A SING N N 22
FAD C1B H1B SING N N 23
FAD N9A C8A SING Y N 24
FAD N9A C4A SING Y N 25
FAD C8A N7A DOUB Y N 26
FAD C8A H8A SING N N 27
FAD N7A C5A SING Y N 28
FAD C5A C6A SING Y N 29
FAD C5A C4A DOUB Y N 30
FAD C6A N6A SING N N 31
FAD C6A N1A DOUB Y N 32
FAD N6A H61A SING N N 33
FAD N6A H62A SING N N 34
FAD N1A C2A SING Y N 35
FAD C2A N3A DOUB Y N 36
FAD C2A H2A SING N N 37
FAD N3A C4A SING Y N 38
FAD N1 C2 SING N N 39
FAD N1 C10 DOUB N N 40
FAD C2 O2 DOUB N N 41
FAD C2 N3 SING N N 42
FAD N3 C4 SING N N 43
FAD N3 HN3 SING N N 44
FAD C4 O4 DOUB N N 45
FAD C4 C4X SING N N 46
FAD C4X N5 DOUB N N 47
FAD C4X C10 SING N N 48
FAD N5 C5X SING N N 49
FAD C5X C6 DOUB Y N 50
FAD C5X C9A SING Y N 51
FAD C6 C7 SING Y N 52
FAD C6 H6 SING N N 53
FAD C7 C7M SING N N 54
FAD C7 C8 DOUB Y N 55
FAD C7M HM71 SING N N 56
FAD C7M HM72 SING N N 57
FAD C7M HM73 SING N N 58
FAD C8 C8M SING N N 59
FAD C8 C9 SING Y N 60
FAD C8M HM81 SING N N 61
FAD C8M HM82 SING N N 62
FAD C8M HM83 SING N N 63
FAD C9 C9A DOUB Y N 64
FAD C9 H9 SING N N 65
FAD C9A N10 SING N N 66
FAD N10 C10 SING N N 67
FAD N10 "C1'" SING N N 68
FAD "C1'" "C2'" SING N N 69
FAD "C1'" "H1'1" SING N N 70
FAD "C1'" "H1'2" SING N N 71
FAD "C2'" "O2'" SING N N 72
FAD "C2'" "C3'" SING N N 73
FAD "C2'" "H2'" SING N N 74
FAD "O2'" "HO2'" SING N N 75
FAD "C3'" "O3'" SING N N 76
FAD "C3'" "C4'" SING N N 77
FAD "C3'" "H3'" SING N N 78
FAD "O3'" "HO3'" SING N N 79
FAD "C4'" "O4'" SING N N 80
FAD "C4'" "C5'" SING N N 81
FAD "C4'" "H4'" SING N N 82
FAD "O4'" "HO4'" SING N N 83
FAD "C5'" "O5'" SING N N 84
FAD "C5'" "H5'1" SING N N 85
FAD "C5'" "H5'2" SING N N 86
FAD "O5'" P SING N N 87
FAD P O1P DOUB N N 88
FAD P O2P SING N N 89
FAD P O3P SING N N 90
FAD O2P HOP2 SING N N 91
FES FE1 S1 SING N N 1
FES FE1 S2 SING N N 2
FES FE2 S1 SING N N 3
FES FE2 S2 SING N N 4
FMN N1 C2 SING Y N 1
FMN N1 C10 DOUB Y N 2
FMN C2 O2 DOUB N N 3
FMN C2 N3 SING Y N 4
FMN N3 C4 SING Y N 5
FMN N3 HN3 SING N N 6
FMN C4 O4 DOUB N N 7
FMN C4 C4A SING Y N 8
FMN C4A N5 DOUB Y N 9
FMN C4A C10 SING Y N 10
FMN N5 C5A SING Y N 11
FMN C5A C6 DOUB Y N 12
FMN C5A C9A SING Y N 13
FMN C6 C7 SING Y N 14
FMN C6 H6 SING N N 15
FMN C7 C7M SING N N 16
FMN C7 C8 DOUB Y N 17
FMN C7M HM71 SING N N 18
FMN C7M HM72 SING N N 19
FMN C7M HM73 SING N N 20
FMN C8 C8M SING N N 21
FMN C8 C9 SING Y N 22
FMN C8M HM81 SING N N 23
FMN C8M HM82 SING N N 24
FMN C8M HM83 SING N N 25
FMN C9 C9A DOUB Y N 26
FMN C9 H9 SING N N 27
FMN C9A N10 SING Y N 28
FMN N10 C10 SING Y N 29
FMN N10 "C1'" SING N N 30
FMN "C1'" "C2'" SING N N 31
FMN "C1'" "H1'1" SING N N 32
FMN "C1'" "H1'2" SING N N 33
FMN "C2'" "O2'" SING N N 34
FMN "C2'" "C3'" SING N N 35
FMN "C2'" "H2'" SING N N 36
FMN "O2'" "HO2'" SING N N 37
FMN "C3'" "O3'" SING N N 38
FMN "C3'" "C4'" SING N N 39
FMN "C3'" "H3'" SING N N 40
FMN "O3'" "HO3'" SING N N 41
FMN "C4'" "O4'" SING N N 42
FMN "C4'" "C5'" SING N N 43
FMN "C4'" "H4'" SING N N 44
FMN "O4'" "HO4'" SING N N 45
FMN "C5'" "O5'" SING N N 46
FMN "C5'" "H5'1" SING N N 47
FMN "C5'" "H5'2" SING N N 48
FMN "O5'" P SING N N 49
FMN P O1P DOUB N N 50
FMN P O2P SING N N 51
FMN P O3P SING N N 52
FMN O2P HOP2 SING N N 53
FMN O3P HOP3 SING N N 54
FMT C O1 DOUB N N 1
FMT C O2 SING N N 2
FMT C H SING N N 3
FMT O2 HO2 SING N N 4
FUC C1 C2 SING N N 1
FUC C1 O1 SING N N 2
FUC C1 O5 SING N N 3
FUC C1 H1 SING N N 4
FUC C2 C3 SING N N 5
FUC C2 O2 SING N N 6
FUC C2 H2 SING N N 7
FUC C3 C4 SING N N 8
FUC C3 O3 SING N N 9
FUC C3 H3 SING N N 10
FUC C4 C5 SING N N 11
FUC C4 O4 SING N N 12
FUC C4 H4 SING N N 13
FUC C5 C6 SING N N 14
FUC C5 O5 SING N N 15
FUC C5 H5 SING N N 16
FUC C6 H61 SING N N 17
FUC C6 H62 SING N N 18
FUC C6 H63 SING N N 19
FUC O1 HO1 SING N N 20
FUC O2 HO2 SING N N 21
FUC O3 HO3 SING N N 22
FUC O4 HO4 SING N N 23
G OP3 P SING N N 1
G OP3 HOP3 SING N N 2
G P OP1 DOUB N N 3
G P OP2 SING N N 4
G P "O5'" SING N N 5
G OP2 HOP2 SING N N 6
G "O5'" "C5'" SING N N 7
G "C5'" "C4'" SING N N 8
G "C5'" "H5'" SING N N 9
G "C5'" "H5''" SING N N 10
G "C4'" "O4'" SING N N 11
G "C4'" "C3'" SING N N 12
G "C4'" "H4'" SING N N 13
G "O4'" "C1'" SING N N 14
G "C3'" "O3'" SING N N 15
G "C3'" "C2'" SING N N 16
G "C3'" "H3'" SING N N 17
G "O3'" "HO3'" SING N N 18
G "C2'" "O2'" SING N N 19
G "C2'" "C1'" SING N N 20
G "C2'" "H2'" SING N N 21
G "O2'" "HO2'" SING N N 22
G "C1'" N9 SING N N 23
G "C1'" "H1'" SING N N 24
G N9 C8 SING Y N 25
G N9 C4 SING Y N 26
G C8 N7 DOUB Y N 27
G C8 H8 SING N N 28
G N7 C5 SING Y N 29
G C5 C6 SING N N 30
G C5 C4 DOUB Y N 31
G C6 O6 DOUB N N 32
G C6 N1 SING N N 33
G N1 C2 SING N N 34
G N1 H1 SING N N 35
G C2 N2 SING N N 36
G C2 N3 DOUB N N 37
G N2 H21 SING N N 38
G N2 H22 SING N N 39
G N3 C4 SING N N 40
GAL C1 C2 SING N N 1
GAL C1 O1 SING N N 2
GAL C1 O5 SING N N 3
GAL C1 H1 SING N N 4
GAL C2 C3 SING N N 5
GAL C2 O2 SING N N 6
GAL C2 H2 SING N N 7
GAL C3 C4 SING N N 8
GAL C3 O3 SING N N 9
GAL C3 H3 SING N N 10
GAL C4 C5 SING N N 11
GAL C4 O4 SING N N 12
GAL C4 H4 SING N N 13
GAL C5 C6 SING N N 14
GAL C5 O5 SING N N 15
GAL C5 H5 SING N N 16
GAL C6 O6 SING N N 17
GAL C6 H61 SING N N 18
GAL C6 H62 SING N N 19
GAL O1 HO1 SING N N 20
GAL O2 HO2 SING N N 21
GAL O3 HO3 SING N N 22
GAL O4 HO4 SING N N 23
GAL O6 HO6 SING N N 24
GDP PB O1B DOUB N N 1
GDP PB O2B SING N N 2
GDP PB O3B SING N N 3
GDP PB O3A SING N N 4
GDP O2B HOB2 SING N N 5
GDP O3B HOB3 SING N N 6
GDP O3A PA SING N N 7
GDP PA O1A DOUB N N 8
GDP PA O2A SING N N 9
GDP PA "O5'" SING N N 10
GDP O2A HOA2 SING N N 11
GDP "O5'" "C5'" SING N N 12
GDP "C5'" "C4'" SING N N 13
GDP "C5'" "H5'" SING N N 14
GDP "C5'" "H5''" SING N N 15
GDP "C4'" "O4'" SING N N 16
GDP "C4'" "C3'" SING N N 17
GDP "C4'" "H4'" SING N N 18
GDP "O4'" "C1'" SING N N 19
GDP "C3'" "O3'" SING N N 20
GDP "C3'" "C2'" SING N N 21
GDP "C3'" "H3'" SING N N 22
GDP "O3'" "HO3'" SING N N 23
GDP "C2'" "O2'" SING N N 24
GDP "C2'" "C1'" SING N N 25
GDP "C2'" "H2'" SING N N 26
GDP "O2'" "HO2'" SING N N 27
GDP "C1'" N9 SING N N 28
GDP "C1'" "H1'" SING N N 29
GDP N9 C8 SING Y N 30
GDP N9 C4 SING Y N 31
GDP C8 N7 DOUB Y N 32
GDP C8 H8 SING N N 33
GDP N7 C5 SING Y N 34
GDP C5 C6 SING N N 35
GDP C5 C4 DOUB Y N 36
GDP C6 O6 DOUB N N 37
GDP C6 N1 SING N N 38
GDP N1 C2 SING N N 39
GDP N1 HN1 SING N N 40
GDP C2 N2 SING N N 41
GDP C2 N3 DOUB N N 42
GDP N2 HN21 SING N N 43
GDP N2 HN22 SING N N 44
GDP N3 C4 SING N N 45
GLC C1 C2 SING N N 1
GLC C1 O1 SING N N 2
GLC C1 O5 SING N N 3
GLC C1 H1 SING N N 4
GLC C2 C3 SING N N 5
GLC C2 O2 SING N N 6
GLC C2 H2 SING N N 7
GLC C3 C4 SING N N 8
GLC C3 O3 SING N N 9
GLC C3 H3 SING N N 10
GLC C4 C5 SING N N 11
GLC C4 O4 SING N N 12
GLC C4 H4 SING N N 13
GLC C5 C6 SING N N 14
GLC C5 O5 SING N N 15
GLC C5 H5 SING N N 16
GLC C6 O6 SING N N 17
GLC C6 H61 SING N N 18
GLC C6 H62 SING N N 19
GLC O1 HO1 SING N N 20
GLC O2 HO2 SING N N 21
GLC O3 HO3 SING N N 22
GLC O4 HO4 SING N N 23
GLC O6 HO6 SING N N 24
GLN N CA SING N N 1
GLN N H SING N N 2
GLN N H2 SING N N 3
GLN CA C SING N N 4
GLN CA CB SING N N 5
GLN CA HA SING N N 6
GLN C O DOUB N N 7
GLN C OXT SING N N 8
GLN CB CG SING N N 9
GLN CB HB2 SING N N 10
GLN CB HB3 SING N N 11
GLN CG CD SING N N 12
GLN CG HG2 SING N N 13
GLN CG HG3 SING N N 14
GLN CD OE1 DOUB N N 15
GLN CD NE2 SING N N 16
GLN NE2 HE21 SING N N 17
GLN NE2 HE22 SING N N 18
GLN OXT HXT SING N N 19
GLU N CA SING N N 1
GLU N H SING N N 2
GLU N H2 SING N N 3
GLU CA C SING N N 4
GLU CA CB SING N N 5
GLU CA HA SING N N 6
GLU C O DOUB N N 7
GLU C OXT SING N N 8
GLU CB CG SING N N 9
GLU CB HB2 SING N N 10
GLU CB HB3 SING N N 11
GLU CG CD SING N N 12
GLU CG HG2 SING N N 13
GLU CG HG3 SING N N 14
GLU CD OE1 DOUB N N 15
GLU CD OE2 SING N N 16
GLU OE2 HE2 SING N N 17
GLU OXT HXT SING N N 18
GLY N CA SING N N 1
GLY N H SING N N 2
GLY N H2 SING N N 3
GLY CA C SING N N 4
GLY CA HA2 SING N N 5
GLY CA HA3 SING N N 6
GLY C O DOUB N N 7
GLY C OXT SING N N 8
GLY OXT HXT SING N N 9
GOL C1 O1 SING N N 1
GOL C1 C2 SING N N 2
GOL C1 H11 SING N N 3
GOL C1 H12 SING N N 4
GOL O1 HO1 SING N N 5
GOL C2 O2 SING N N 6
GOL C2 C3 SING N N 7
GOL C2 H2 SING N N 8
GOL O2 HO2 SING N N 9
GOL C3 O3 SING N N 10
GOL C3 H31 SING N N 11
GOL C3 H32 SING N N 12
GOL O3 HO3 SING N N 13
GTP PG O1G DOUB N N 1
GTP PG O2G SING N N 2
GTP PG O3G SING N N 3
GTP PG O3B SING N N 4
GTP O2G HOG2 SING N N 5
GTP O3G HOG3 SING N N 6
GTP O3B PB SING N N 7
GTP PB O1B DOUB N N 8
GTP PB O2B SING N N 9
GTP PB O3A SING N N 10
GTP O2B HOB2 SING N N 11
GTP O3A PA SING N N 12
GTP PA O1A DOUB N N 13
GTP PA O2A SING N N 14
GTP PA "O5'" SING N N 15
GTP O2A HOA2 SING N N 16
GTP "O5'" "C5'" SING N N 17
GTP "C5'" "C4'" SING N N 18
GTP "C5'" "H5'" SING N N 19
GTP "C5'" "H5''" SING N N 20
GTP "C4'" "O4'" SING N N 21
GTP "C4'" "C3'" SING N N 22
GTP "C4'" "H4'" SING N N 23
GTP "O4'" "C1'" SING N N 24
GTP "C3'" "O3'" SING N N 25
GTP "C3'" "C2'" SING N N 26
GTP "C3'" "H3'" SING N N 27
GTP "O3'" "HO3'" SING N N 28
GTP "C2'" "O2'" SING N N 29
GTP "C2'" "C1'" SING N N 30
GTP "C2'" "H2'" SING N N 31
GTP "O2'" "HO2'" SING N N 32
GTP "C1'" N9 SING N N 33
GTP "C1'" "H1'" SING N N 34
GTP N9 C8 SING Y N 35
GTP N9 C4 SING Y N 36
GTP C8 N7 DOUB Y N 37
GTP C8 H8 SING N N 38
GTP N7 C5 SING Y N 39
GTP C5 C6 SING N N 40
GTP C5 C4 DOUB Y N 41
GTP C6 O6 DOUB N N 42
GTP C6 N1 SING N N 43
GTP N1 C2 SING N N 44
GTP N1 HN1 SING N N 45
GTP C2 N2 SING N N 46
GTP C2 N3 DOUB N N 47
GTP N2 HN21 SING N N 48
GTP N2 HN22 SING N N 49
GTP N3 C4 SING N N 50
HEM CHA C1A SING Y N 1
HEM CHA C4D DOUB Y N 2
HEM CHA HHA SING N N 3
HEM CHB C4A SING Y N 4
HEM CHB C1B DOUB Y N 5
HEM CHB HHB SING N N 6
HEM CHC C4B SING Y N 7
HEM CHC C1C DOUB Y N 8
HEM CHC HHC SING N N 9
HEM CHD C4C DOUB Y N 10
HEM CHD C1D SING Y N 11
HEM CHD HHD SING N N 12
HEM C1A C2A DOUB Y N 13
HEM C1A NA SING Y N 14
HEM C2A C3A SING Y N 15
HEM C2A CAA SING N N 16
HEM C3A C4A DOUB Y N 17
HEM C3A CMA SING N N 18
HEM C4A NA SING Y N 19
HEM CMA HMA SING N N 20
HEM CMA HMAA SING N N 21
HEM CMA HMAB SING N N 22
HEM CAA CBA SING N N 23
HEM CAA HAA SING N N 24
HEM CAA HAAA SING N N 25
HEM CBA CGA SING N N 26
HEM CBA HBA SING N N 27
HEM CBA HBAA SING N N 28
HEM CGA O1A DOUB N N 29
HEM CGA O2A SING N N 30
HEM C1B C2B SING N N 31
HEM C1B NB SING Y N 32
HEM C2B C3B DOUB Y N 33
HEM C2B CMB SING Y N 34
HEM C3B C4B SING N N 35
HEM C3B CAB SING Y N 36
HEM C4B NB DOUB N N 37
HEM CMB HMB SING Y N 38
HEM CMB HMBA SING N N 39
HEM CMB HMBB SING N N 40
HEM CAB CBB DOUB N N 41
HEM CAB HAB SING N N 42
HEM CBB HBB SING N N 43
HEM CBB HBBA SING N N 44
HEM C1C C2C SING N N 45
HEM C1C NC SING Y N 46
HEM C2C C3C DOUB Y N 47
HEM C2C CMC SING Y N 48
HEM C3C C4C SING N N 49
HEM C3C CAC SING Y N 50
HEM C4C NC SING N N 51
HEM CMC HMC SING Y N 52
HEM CMC HMCA SING N N 53
HEM CMC HMCB SING N N 54
HEM CAC CBC DOUB N N 55
HEM CAC HAC SING N N 56
HEM CBC HBC SING N N 57
HEM CBC HBCA SING N N 58
HEM C1D C2D SING N N 59
HEM C1D ND DOUB Y N 60
HEM C2D C3D DOUB Y N 61
HEM C2D CMD SING Y N 62
HEM C3D C4D SING N N 63
HEM C3D CAD SING Y N 64
HEM C4D ND SING N N 65
HEM CMD HMD SING Y N 66
HEM CMD HMDA SING N N 67
HEM CMD HMDB SING N N 68
HEM CAD CBD SING N N 69
HEM CAD HAD SING N N 70
HEM CAD HADA SING N N 71
HEM CBD CGD SING N N 72
HEM CBD HBD SING N N 73
HEM CBD HBDA SING N N 74
HEM CGD O1D DOUB N N 75
HEM CGD O2D SING N N 76
HEM O2A H2A SING N N 77
HEM O2D H2D SING N N 78
HEM FE NA SING N N 79
HEM FE NB SING N N 80
HEM FE NC SING N N 81
HEM FE ND SING N N 82
HIS N CA SING N N 1
HIS N H SING N N 2
HIS N H2 SING N N 3
HIS CA C SING N N 4
HIS CA CB SING N N 5
HIS CA HA SING N N 6
HIS C O DOUB N N 7
HIS C OXT SING N N 8
HIS CB CG SING N N 9
HIS CB HB2 SING N N 10
HIS CB HB3 SING N N 11
HIS CG ND1 SING Y N 12
HIS CG CD2 DOUB Y N 13
HIS ND1 CE1 DOUB Y N 14
HIS ND1 HD1 SING N N 15
HIS CD2 NE2 SING Y N 16
HIS CD2 HD2 SING N N 17
HIS CE1 NE2 SING Y N 18
HIS CE1 HE1 SING N N 19
HIS NE2 HE2 SING N N 20
HIS OXT HXT SING N N 21
HOH O H1 SING N N 1
HOH O H2 SING N N 2
ILE N CA SING N N 1
ILE N H SING N N 2
ILE N H2 SING N N 3
ILE CA C SING N N 4
ILE CA CB SING N N 5
ILE CA HA SING N N 6
ILE C O DOUB N N 7
ILE C OXT SING N N 8
ILE CB CG1 SING N N 9
ILE CB CG2 SING N N 10
ILE CB HB SING N N 11
ILE CG1 CD1 SING N N 12
ILE CG1 HG12 SING N N 13
ILE CG1 HG13 SING N N 14
ILE CG2 HG21 SING N N 15
ILE CG2 HG22 SING N N 16
ILE CG2 HG23 SING N N 17
ILE CD1 HD11 SING N N 18
ILE CD1 HD12 SING N N 19
ILE CD1 HD13 SING N N 20
ILE OXT HXT SING N N 21
IMD N1 C2 SING Y N 1
IMD N1 C5 SING Y N 2
IMD N1 HN1 SING N N 3
IMD C2 N3 DOUB Y N 4
IMD C2 H2 SING N N 5
IMD N3 C4 SING Y N 6
IMD N3 HN3 SING N N 7
IMD C4 C5 DOUB Y N 8
IMD C4 H4 SING N N 9
IMD C5 H5 SING N N 10
IPA C1 C2 SING N N 1
IPA C1 H11 SING N N 2
IPA C1 H12 SING N N 3
IPA C1 H13 SING N N 4
IPA C2 C3 SING N N 5
IPA C2 O2 SING N N 6
IPA C2 H2 SING N N 7
IPA C3 H31 SING N N 8
IPA C3 H32 SING N N 9
IPA C3 H33 SING N N 10
IPA O2 HO2 SING N N 11
KCX N CA SING N N 1
KCX N H SING N N 2
KCX N HN2 SING N N 3
KCX CA CB SING N N 4
KCX CA C SING N N 5
KCX CA HA SING N N 6
KCX CB CG SING N N 7
KCX CB HB2 SING N N 8
KCX CB HB3 SING N N 9
KCX CG CD SING N N 10
KCX CG HG2 SING N N 11
KCX CG HG3 SING N N 12
KCX CD CE SING N N 13
KCX CD HD2 SING N N 14
KCX CD HD3 SING N N 15
KCX CE NZ SING N N 16
KCX CE HE2 SING N N 17
KCX CE HE3 SING N N 18
KCX NZ CX SING N N 19
KCX NZ HZ SING N N 20
KCX C O DOUB N N 21
KCX C OXT SING N N 22
KCX CX OQ1 DOUB N N 23
KCX CX OQ2 SING N N 24
KCX OXT HXT SING N N 25
KCX OQ2 HQ2 SING N N 26
LEU N CA SING N N 1
LEU N H SING N N 2
LEU N H2 SING N N 3
LEU CA C SING N N 4
LEU CA CB SING N N 5
LEU CA HA SING N N 6
LEU C O DOUB N N 7
LEU C OXT SING N N 8
LEU CB CG SING N N 9
LEU CB HB2 SING N N 10
LEU CB HB3 SING N N 11
LEU CG CD1 SING N N 12
LEU CG CD2 SING N N 13
LEU CG HG SING N N 14
LEU CD1 HD11 SING N N 15
LEU CD1 HD12 SING N N 16
LEU CD1 HD13 SING N N 17
LEU CD2 HD21 SING N N 18
LEU CD2 HD22 SING N N 19
LEU CD2 HD23 SING N N 20
LEU OXT HXT SING N N 21
LYS N CA SING N N 1
LYS N H SING N N 2
LYS N H2 SING N N 3
LYS CA C SING N N 4
LYS CA CB SING N N 5
LYS CA HA SING N N 6
LYS C O DOUB N N 7
LYS C OXT SING N N 8
LYS CB CG SING N N 9
LYS CB HB2 SING N N 10
LYS CB HB3 SING N N 11
LYS CG CD SING N N 12
LYS CG HG2 SING N N 13
LYS CG HG3 SING N N 14
LYS CD CE SING N N 15
LYS CD HD2 SING N N 16
LYS CD HD3 SING N N 17
LYS CE NZ SING N N 18
LYS CE HE2 SING N N 19
LYS CE HE3 SING N N 20
LYS NZ HZ1 SING N N 21
LYS NZ HZ2 SING N N 22
LYS NZ HZ3 SING N N 23
LYS OXT HXT SING N N 24
MAN C1 C2 SING N N 1
MAN C1 O1 SING N N 2
MAN C1 O5 SING N N 3
MAN C1 H1 SING N N 4
MAN C2 C3 SING N N 5
MAN C2 O2 SING N N 6
MAN C2 H2 SING N N 7
MAN C3 C4 SING N N 8
MAN C3 O3 SING N N 9
MAN C3 H3 SING N N 10
MAN C4 C5 SING N N 11
MAN C4 O4 SING N N 12
MAN C4 H4 SING N N 13
MAN C5 C6 SING N N 14
MAN C5 O5 SING N N 15
MAN C5 H5 SING N N 16
MAN C6 O6 SING N N 17
MAN C6 H61 SING N N 18
MAN C6 H62 SING N N 19
MAN O1 HO1 SING N N 20
MAN O2 HO2 SING N N 21
MAN O3 HO3 SING N N 22
MAN O4 HO4 SING N N 23
MAN O6 HO6 SING N N 24
MES O1 C2 SING N N 1
MES O1 C6 SING N N 2
MES C2 C3 SING N N 3
MES C2 H21 SING N N 4
MES C2 H22 SING N N 5
MES C3 N4 SING N N 6
MES C3 H31 SING N N 7
MES C3 H32 SING N N 8
MES N4 C5 SING N N 9
MES N4 C7 SING N N 10
MES N4 HN4 SING N N 11
MES C5 C6 SING N N 12
MES C5 H51 SING N N 13
MES C5 H52 SING N N 14
MES C6 H61 SING N N 15
MES C6 H62 SING N N 16
MES C7 C8 SING N N 17
MES C7 H71 SING N N 18
MES C7 H72 SING N N 19
MES C8 S SING N N 20
MES C8 H81 SING N N 21
MES C8 H82 SING N N 22
MES S O1S DOUB N N 23
MES S O2S DOUB N N 24
MES S O3S SING N N 25
MET N CA SING N N 1
MET N H SING N N 2
MET N H2 SING N N 3
MET CA C SING N N 4
MET CA CB SING N N 5
MET CA HA SING N N 6
MET C O DOUB N N 7
MET C OXT SING N N 8
MET CB CG SING N N 9
MET CB HB2 SING N N 10
MET CB HB3 SING N N 11
MET CG SD SING N N 12
MET CG HG2 SING N N 13
MET CG HG3 SING N N 14
MET SD CE SING N N 15
MET CE HE1 SING N N 16
MET CE HE2 SING N N 17
MET CE HE3 SING N N 18
MET OXT HXT SING N N 19
MPD C1 C2 SING N N 1
MPD C1 H11 SING N N 2
MPD C1 H12 SING N N 3
MPD C1 H13 SING N N 4
MPD C2 O2 SING N N 5
MPD C2 CM SING N N 6
MPD C2 C3 SING N N 7
MPD O2 HO2 SING N N 8
MPD CM HM1 SING N N 9
MPD CM HM2 SING N N 10
MPD CM HM3 SING N N 11
MPD C3 C4 SING N N 12
MPD C3 H31 SING N N 13
MPD C3 H32 SING N N 14
MPD C4 O4 SING N N 15
MPD C4 C5 SING N N 16
MPD C4 H4 SING N N 17
MPD O4 HO4 SING N N 18
MPD C5 H51 SING N N 19
MPD C5 H52 SING N N 20
MPD C5 H53 SING N N 21
MSE N CA SING N N 1
MSE N H SING N N 2
MSE N HN2 SING N N 3
MSE CA C SING N N 4
MSE CA CB SING N N 5
MSE CA HA SING N N 6
MSE C O DOUB N N 7
MSE C OXT SING N N 8
MSE OXT HXT SING N N 9
MSE CB CG SING N N 10
MSE CB HB2 SING N N 11
MSE CB HB3 SING N N 12
MSE CG SE SING N N 13
MSE CG HG2 SING N N 14
MSE CG HG3 SING N N 15
MSE SE CE SING N N 16
MSE CE HE1 SING N N 17
MSE CE HE2 SING N N 18
MSE CE HE3 SING N N 19
NAD PA O1A DOUB N N 1
NAD PA O2A SING N N 2
NAD PA O5B SING N N 3
NAD PA O3 SING N N 4
NAD O2A HOA2 SING N N 5
NAD O5B C5B SING N N 6
NAD C5B C4B SING N N 7
NAD C5B H51A SING N N 8
NAD C5B H52A SING N N 9
NAD C4B O4B SING N N 10
NAD C4B C3B SING N N 11
NAD C4B H4B SING N N 12
NAD O4B C1B SING N N 13
NAD C3B O3B SING N N 14
NAD C3B C2B SING N N 15
NAD C3B H3B SING N N 16
NAD O3B HO3A SING N N 17
NAD C2B O2B SING N N 18
NAD C2B C1B SING N N 19
NAD C2B H2B SING N N 20
NAD O2B HO2A SING N N 21
NAD C1B N9A SING N N 22
NAD C1B H1B SING N N 23
NAD N9A C8A SING Y N 24
NAD N9A C4A SING Y N 25
NAD C8A N7A DOUB Y N 26
NAD C8A H8A SING N N 27
NAD N7A C5A SING Y N 28
NAD C5A C6A SING Y N 29
NAD C5A C4A DOUB Y N 30
NAD C6A N6A SING N N 31
NAD C6A N1A DOUB Y N 32
NAD N6A H61A SING N N 33
NAD N6A H62A SING N N 34
NAD N1A C2A SING Y N 35
NAD C2A N3A DOUB Y N 36
NAD C2A H2A SING N N 37
NAD N3A C4A SING Y N 38
NAD O3 PN SING N N 39
NAD PN O1N DOUB N N 40
NAD PN O2N SING N N 41
NAD PN O5D SING N N 42
NAD O5D C5D SING N N 43
NAD C5D C4D SING N N 44
NAD C5D H51N SING N N 45
NAD C5D H52N SING N N 46
NAD C4D O4D SING N N 47
NAD C4D C3D SING N N 48
NAD C4D H4D SING N N 49
NAD O4D C1D SING N N 50
NAD C3D O3D SING N N 51
NAD C3D C2D SING N N 52
NAD C3D H3D SING N N 53
NAD O3D HO3N SING N N 54
NAD C2D O2D SING N N 55
NAD C2D C1D SING N N 56
NAD C2D H2D SING N N 57
NAD O2D HO2N SING N N 58
NAD C1D N1N SING N N 59
NAD C1D H1D SING N N 60
NAD N1N C2N SING Y N 61
NAD N1N C6N DOUB Y N 62
NAD C2N C3N DOUB Y N 63
NAD C2N H2N SING N N 64
NAD C3N C7N SING N N 65
NAD C3N C4N SING Y N 66
NAD C7N O7N DOUB N N 67
NAD C7N N7N SING N N 68
NAD N7N H71N SING N N 69
NAD N7N H72N SING N N 70
NAD C4N C5N DOUB Y N 71
NAD C4N H4N SING N N 72
NAD C5N C6N SING Y N 73
NAD C5N H5N SING N N 74
NAD C6N H6N SING N N 75
NAG C1 C2 SING N N 1
NAG C1 O1 SING N N 2
NAG C1 O5 SING N N 3
NAG C1 H1 SING N N 4
NAG C2 C3 SING N N 5
NAG C2 N2 SING N N 6
NAG C2 H2 SING N N 7
NAG C3 C4 SING N N 8
NAG C3 O3 SING N N 9
NAG C3 H3 SING N N 10
NAG C4 C5 SING N N 11
NAG C4 O4 SING N N 12
NAG C4 H4 SING N N 13
NAG C5 C6 SING N N 14
NAG C5 O5 SING N N 15
NAG C5 H5 SING N N 16
NAG C6 O6 SING N N 17
NAG C6 H61 SING N N 18
NAG C6 H62 SING N N 19
NAG C7 C8 SING N N 20
NAG C7 N2 SING N N 21
NAG C7 O7 DOUB N N 22
NAG C8 H81 SING N N 23
NAG C8 H82 SING N N 24
NAG C8 H83 SING N N 25
NAG N2 HN2 SING N N 26
NAG O1 HO1 SING N N 27
NAG O3 HO3 SING N N 28
NAG O4 HO4 SING N N 29
NAG O6 HO6 SING N N 30
NAP PA O1A DOUB N N 1
NAP PA O2A SING N N 2
NAP PA O5B SING N N 3
NAP PA O3 SING N N 4
NAP O2A HOA2 SING N N 5
NAP O5B C5B SING N N 6
NAP C5B C4B SING N N 7
NAP C5B H51A SING N N 8
NAP C5B H52A SING N N 9
NAP C4B O4B SING N N 10
NAP C4B C3B SING N N 11
NAP C4B H4B SING N N 12
NAP O4B C1B SING N N 13
NAP C3B O3B SING N N 14
NAP C3B C2B SING N N 15
NAP C3B H3B SING N N 16
NAP O3B HO3A SING N N 17
NAP C2B O2B SING N N 18
NAP C2B C1B SING N N 19
NAP C2B H2B SING N N 20
NAP O2B P2B SING N N 21
NAP C1B N9A SING N N 22
NAP C1B H1B SING N N 23
NAP N9A C8A SING Y N 24
NAP N9A C4A SING Y N 25
NAP C8A N7A DOUB Y N 26
NAP C8A H8A SING N N 27
NAP N7A C5A SING Y N 28
NAP C5A C6A SING Y N 29
NAP C5A C4A DOUB Y N 30
NAP C6A N6A SING N N 31
NAP C6A N1A DOUB Y N 32
NAP N6A H61A SING N N 33
NAP N6A H62A SING N N 34
NAP N1A C2A SING Y N 35
NAP C2A N3A DOUB Y N 36
NAP C2A H2A SING N N 37
NAP N3A C4A SING Y N 38
NAP O3 PN SING N N 39
NAP PN O1N DOUB N N 40
NAP PN O2N SING N N 41
NAP PN O5D SING N N 42
NAP O5D C5D SING N N 43
NAP C5D C4D SING N N 44
NAP C5D H51N SING N N 45
NAP C5D H52N SING N N 46
NAP C4D O4D SING N N 47
NAP C4D C3D SING N N 48
NAP C4D H4D SING N N 49
NAP O4D C1D SING N N 50
NAP C3D O3D SING N N 51
NAP C3D C2D SING N N 52
NAP C3D H3D SING N N 53
NAP O3D HO3N SING N N 54
NAP C2D O2D SING N N 55
NAP C2D C1D SING N N 56
NAP C2D H2D SING N N 57
NAP O2D HO2N SING N N 58
NAP C1D N1N SING N N 59
NAP C1D H1D SING N N 60
NAP N1N C2N SING Y N 61
NAP N1N C6N DOUB Y N 62
NAP C2N C3N DOUB Y N 63
NAP C2N H2N SING N N 64
NAP C3N C7N SING N N 65
NAP C3N C4N SING Y N 66
NAP C7N O7N DOUB N N 67
NAP C7N N7N SING N N 68
NAP N7N H71N SING N N 69
NAP N7N H72N SING N N 70
NAP C4N C5N DOUB Y N 71
NAP C4N H4N SING N N 72
NAP C5N C6N SING Y N 73
NAP C5N H5N SING N N 74
NAP C6N H6N SING N N 75
NAP P2B O1X DOUB N N 76
NAP P2B O2X SING N N 77
NAP P2B O3X SING N N 78
NAP O2X HOP2 SING N N 79
NAP O3X HOP3 SING N N 80
NDG C1 C2 SING N N 1
NDG C1 O SING N N 2
NDG C1 O1L SING N N 3
NDG C1 H1 SING N N 4
NDG C2 C3 SING N N 5
NDG C2 N2 SING N N 6
NDG C2 H2 SING N N 7
NDG C3 C4 SING N N 8
NDG C3 O3 SING N N 9
NDG C3 H3 SING N N 10
NDG C4 C5 SING N N 11
NDG C4 O4 SING N N 12
NDG C4 H4 SING N N 13
NDG C5 C6 SING N N 14
NDG C5 O SING N N 15
NDG C5 H5 SING N N 16
NDG C6 O6 SING N N 17
NDG C6 H6C1 SING N N 18
NDG C6 H6C2 SING N N 19
NDG C7 C8 SING N N 20
NDG C7 O7 DOUB N N 21
NDG C7 N2 SING N N 22
NDG C8 H8C1 SING N N 23
NDG C8 H8C2 SING N N 24
NDG C8 H8C3 SING N N 25
NDG O3 HB SING N N 26
NDG O4 HC SING N N 27
NDG O6 H6 SING N N 28
NDG N2 HA SING N N 29
NDG O1L H1L SING N N 30
NDP PA O1A DOUB N N 1
NDP PA O2A SING N N 2
NDP PA O5B SING N N 3
NDP PA O3 SING N N 4
NDP O2A HOA2 SING N N 5
NDP O5B C5B SING N N 6
NDP C5B C4B SING N N 7
NDP C5B H51A SING N N 8
NDP C5B H52A SING N N 9
NDP C4B O4B SING N N 10
NDP C4B C3B SING N N 11
NDP C4B H4B SING N N 12
NDP O4B C1B SING N N 13
NDP C3B O3B SING N N 14
NDP C3B C2B SING N N 15
NDP C3B H3B SING N N 16
NDP O3B HO3A SING N N 17
NDP C2B O2B SING N N 18
NDP C2B C1B SING N N 19
NDP C2B H2B SING N N 20
NDP O2B P2B SING N N 21
NDP C1B N9A SING N N 22
NDP C1B H1B SING N N 23
NDP N9A C8A SING Y N 24
NDP N9A C4A SING Y N 25
NDP C8A N7A DOUB Y N 26
NDP C8A H8A SING N N 27
NDP N7A C5A SING Y N 28
NDP C5A C6A SING Y N 29
NDP C5A C4A DOUB Y N 30
NDP C6A N6A SING N N 31
NDP C6A N1A DOUB Y N 32
NDP N6A H61A SING N N 33
NDP N6A H62A SING N N 34
NDP N1A C2A SING Y N 35
NDP C2A N3A DOUB Y N 36
NDP C2A H2A SING N N 37
NDP N3A C4A SING Y N 38
NDP O3 PN SING N N 39
NDP PN O1N DOUB N N 40
NDP PN O2N SING N N 41
NDP PN O5D SING N N 42
NDP O2N H21N SING N N 43
NDP O5D C5D SING N N 44
NDP C5D C4D SING N N 45
NDP C5D H51N SING N N 46
NDP C5D H52N SING N N 47
NDP C4D O4D SING N N 48
NDP C4D C3D SING N N 49
NDP C4D H4D SING N N 50
NDP O4D C1D SING N N 51
NDP C3D O3D SING N N 52
NDP C3D C2D SING N N 53
NDP C3D H3D SING N N 54
NDP O3D HO3N SING N N 55
NDP C2D O2D SING N N 56
NDP C2D C1D SING N N 57
NDP C2D H2D SING N N 58
NDP O2D HO2N SING N N 59
NDP C1D N1N SING N N 60
NDP C1D H1D SING N N 61
NDP N1N C2N SING N N 62
NDP N1N C6N SING N N 63
NDP C2N C3N DOUB N N 64
NDP C2N H2N SING N N 65
NDP C3N C7N SING N N 66
NDP C3N C4N SING N N 67
NDP C7N O7N DOUB N N 68
NDP C7N N7N SING N N 69
NDP N7N H71N SING N N 70
NDP N7N H72N SING N N 71
NDP C4N C5N SING N N 72
NDP C4N H41N SING N N 73
NDP C4N H42N SING N N 74
NDP C5N C6N DOUB N N 75
NDP C5N H5N SING N N 76
NDP C6N H6N SING N N 77
NDP P2B O1X DOUB N N 78
NDP P2B O2X SING N N 79
NDP P2B O3X SING N N 80
NDP O2X HOP2 SING N N 81
NDP O3X HOP3 SING N N 82
NH2 N HN1 SING N N 1
NH2 N HN2 SING N N 2
NO3 N O1 DOUB N N 1
NO3 N O2 SING N N 2
NO3 N O3 SING N N 3
PCA N CA SING N N 1
PCA N CD SING N N 2
PCA N H SING N N 3
PCA CA CB SING N N 4
PCA CA C SING N N 5
PCA CA HA SING N N 6
PCA CB CG SING N N 7
PCA CB HB2 SING N N 8
PCA CB HB3 SING N N 9
PCA CG CD SING N N 10
PCA CG HG2 SING N N 11
PCA CG HG3 SING N N 12
PCA CD OE DOUB N N 13
PCA C O DOUB N N 14
PCA C OXT SING N N 15
PCA OXT HXT SING N N 16
PEG C1 O1 SING N N 1
PEG C1 C2 SING N N 2
PEG C1 H11 SING N N 3
PEG C1 H12 SING N N 4
PEG O1 HO1 SING N N 5
PEG C2 O2 SING N N 6
PEG C2 H21 SING N N 7
PEG C2 H22 SING N N 8
PEG O2 C3 SING N N 9
PEG C3 C4 SING N N 10
PEG C3 H31 SING N N 11
PEG C3 H32 SING N N 12
PEG C4 O4 SING N N 13
PEG C4 H41 SING N N 14
PEG C4 H42 SING N N 15
PEG O4 HO4 SING N N 16
PG4 O1 C1 SING N N 1
PG4 O1 HO1 SING N N 2
PG4 C1 C2 SING N N 3
PG4 C1 H11 SING N N 4
PG4 C1 H12 SING N N 5
PG4 C2 O2 SING N N 6
PG4 C2 H21 SING N N 7
PG4 C2 H22 SING N N 8
PG4 O2 C3 SING N N 9
PG4 C3 C4 SING N N 10
PG4 C3 H31 SING N N 11
PG4 C3 H32 SING N N 12
PG4 C4 O3 SING N N 13
PG4 C4 H41 SING N N 14
PG4 C4 H42 SING N N 15
PG4 O3 C5 SING N N 16
PG4 C5 C6 SING N N 17
PG4 C5 H51 SING N N 18
PG4 C5 H52 SING N N 19
PG4 C6 O4 SING N N 20
PG4 C6 H61 SING N N 21
PG4 C6 H62 SING N N 22
PG4 O4 C7 SING N N 23
PG4 C7 C8 SING N N 24
PG4 C7 H71 SING N N 25
PG4 C7 H72 SING N N 26
PG4 C8 O5 SING N N 27
PG4 C8 H81 SING N N 28
PG4 C8 H82 SING N N 29
PG4 O5 HO5 SING N N 30
PGE C1 O1 SING N N 1
PGE C1 C2 SING N N 2
PGE C1 H1 SING N N 3
PGE C1 H12 SING N N 4
PGE O1 HO1 SING N N 5
PGE C2 O2 SING N N 6
PGE C2 H2 SING N N 7
PGE C2 H22 SING N N 8
PGE O2 C3 SING N N 9
PGE C3 C4 SING N N 10
PGE C3 H3 SING N N 11
PGE C3 H32 SING N N 12
PGE C4 O3 SING N N 13
PGE C4 H4 SING N N 14
PGE C4 H42 SING N N 15
PGE O4 C6 SING N N 16
PGE O4 HO4 SING N N 17
PGE C6 C5 SING N N 18
PGE C6 H6 SING N N 19
PGE C6 H62 SING N N 20
PGE C5 O3 SING N N 21
PGE C5 H5 SING N N 22
PGE C5 H52 SING N N 23
PHE N CA SING N N 1
PHE N H SING N N 2
PHE N H2 SING N N 3
PHE CA C SING N N 4
PHE CA CB SING N N 5
PHE CA HA SING N N 6
PHE C O DOUB N N 7
PHE C OXT SING N N 8
PHE CB CG SING N N 9
PHE CB HB2 SING N N 10
PHE CB HB3 SING N N 11
PHE CG CD1 DOUB Y N 12
PHE CG CD2 SING Y N 13
PHE CD1 CE1 SING Y N 14
PHE CD1 HD1 SING N N 15
PHE CD2 CE2 DOUB Y N 16
PHE CD2 HD2 SING N N 17
PHE CE1 CZ DOUB Y N 18
PHE CE1 HE1 SING N N 19
PHE CE2 CZ SING Y N 20
PHE CE2 HE2 SING N N 21
PHE CZ HZ SING N N 22
PHE OXT HXT SING N N 23
PLP N1 C2 DOUB Y N 1
PLP N1 C6 SING Y N 2
PLP C2 C2A SING N N 3
PLP C2 C3 SING Y N 4
PLP C2A H2A1 SING N N 5
PLP C2A H2A2 SING N N 6
PLP C2A H2A3 SING N N 7
PLP C3 O3 SING N N 8
PLP C3 C4 DOUB Y N 9
PLP O3 HO3 SING N N 10
PLP C4 C4A SING N N 11
PLP C4 C5 SING Y N 12
PLP C4A O4A DOUB N N 13
PLP C4A H4A SING N N 14
PLP C5 C6 DOUB Y N 15
PLP C5 C5A SING N N 16
PLP C6 H6 SING N N 17
PLP C5A O4P SING N N 18
PLP C5A H5A1 SING N N 19
PLP C5A H5A2 SING N N 20
PLP O4P P SING N N 21
PLP P O1P DOUB N N 22
PLP P O2P SING N N 23
PLP P O3P SING N N 24
PLP O2P HOP2 SING N N 25
PLP O3P HOP3 SING N N 26
PO4 P O1 DOUB N N 1
PO4 P O2 SING N N 2
PO4 P O3 SING N N 3
PO4 P O4 SING N N 4
PRO N CA SING N N 1
PRO N CD SING N N 2
PRO N H SING N N 3
PRO CA C SING N N 4
PRO CA CB SING N N 5
PRO CA HA SING N N 6
PRO C O DOUB N N 7
PRO C OXT SING N N 8
PRO CB CG SING N N 9
PRO CB HB2 SING N N 10
PRO CB HB3 SING N N 11
PRO CG CD SING N N 12
PRO CG HG2 SING N N 13
PRO CG HG3 SING N N 14
PRO CD HD2 SING N N 15
PRO CD HD3 SING N N 16
PRO OXT HXT SING N N 17
PTR N CA SING N N 1
PTR N H SING N N 2
PTR N HN2 SING N N 3
PTR CA C SING N N 4
PTR CA CB SING N N 5
PTR CA HA SING N N 6
PTR C O DOUB N N 7
PTR C OXT SING N N 8
PTR OXT HXT SING N N 9
PTR CB CG SING N N 10
PTR CB HB2 SING N N 11
PTR CB HB3 SING N N 12
PTR CG CD1 DOUB Y N 13
PTR CG CD2 SING Y N 14
PTR CD1 CE1 SING Y N 15
PTR CD1 HD1 SING N N 16
PTR CD2 CE2 DOUB Y N 17
PTR CD2 HD2 SING N N 18
PTR CE1 CZ DOUB Y N 19
PTR CE1 HE1 SING N N 20
PTR CE2 CZ SING Y N 21
PTR CE2 HE2 SING N N 22
PTR CZ OH SING N N 23
PTR OH P SING N N 24
PTR P O1P DOUB N N 25
PTR P O2P SING N N 26
PTR P O3P SING N N 27
PTR O2P HO2P SING N N 28
PTR O3P HO3P SING N N 29
SAH N CA SING N N 1
SAH N HN1 SING N N 2
SAH N HN2 SING N N 3
SAH CA CB SING N N 4
SAH CA C SING N N 5
SAH CA HA SING N N 6
SAH CB CG SING N N 7
SAH CB HB1 SING N N 8
SAH CB HB2 SING N N 9
SAH CG SD SING N N 10
SAH CG HG1 SING N N 11
SAH CG HG2 SING N N 12
SAH SD "C5'" SING N N 13
SAH C O DOUB N N 14
SAH C OXT SING N N 15
SAH OXT HXT SING N N 16
SAH "C5'" "C4'" SING N N 17
SAH "C5'" "H5'1" SING N N 18
SAH "C5'" "H5'2" SING N N 19
SAH "C4'" "O4'" SING N N 20
SAH "C4'" "C3'" SING N N 21
SAH "C4'" "H4'" SING N N 22
SAH "O4'" "C1'" SING N N 23
SAH "C3'" "O3'" SING N N 24
SAH "C3'" "C2'" SING N N 25
SAH "C3'" "H3'" SING N N 26
SAH "O3'" "HO3'" SING N N 27
SAH "C2'" "O2'" SING N N 28
SAH "C2'" "C1'" SING N N 29
SAH "C2'" "H2'" SING N N 30
SAH "O2'" "HO2'" SING N N 31
SAH "C1'" N9 SING N N 32
SAH "C1'" "H1'" SING N N 33
SAH N9 C8 SING Y N 34
SAH N9 C4 SING Y N 35
SAH C8 N7 DOUB Y N 36
SAH C8 H8 SING N N 37
SAH N7 C5 SING Y N 38
SAH C5 C6 SING Y N 39
SAH C5 C4 DOUB Y N 40
SAH C6 N6 SING N N 41
SAH C6 N1 DOUB Y N 42
SAH N6 HN61 SING N N 43
SAH N6 HN62 SING N N 44
SAH N1 C2 SING Y N 45
SAH C2 N3 DOUB Y N 46
SAH C2 H2 SING N N 47
SAH N3 C4 SING Y N 48
SEP N CA SING N N 1
SEP N H SING N N 2
SEP N H2 SING N N 3
SEP CA CB SING N N 4
SEP CA C SING N N 5
SEP CA HA SING N N 6
SEP CB OG SING N N 7
SEP CB HB2 SING N N 8
SEP CB HB3 SING N N 9
SEP OG P SING N N 10
SEP C O DOUB N N 11
SEP C OXT SING N N 12
SEP OXT HXT SING N N 13
SEP P O1P DOUB N N 14
SEP P O2P SING N N 15
SEP P O3P SING N N 16
SEP O2P HOP2 SING N N 17
SEP O3P HOP3 SING N N 18
SER N CA SING N N 1
SER N H SING N N 2
SER N H2 SING N N 3
SER CA C SING N N 4
SER CA CB SING N N 5
SER CA HA SING N N 6
SER C O DOUB N N 7
SER C OXT SING N N 8
SER CB OG SING N N 9
SER CB HB2 SING N N 10
SER CB HB3 SING N N 11
SER OG HG SING N N 12
SER OXT HXT SING N N 13
SF4 FE1 S2 SING N N 1
SF4 FE1 S3 SING N N 2
SF4 FE1 S4 SING N N 3
SF4 FE2 S1 SING N N 4
SF4 FE2 S3 SING N N 5
SF4 FE2 S4 SING N N 6
SF4 FE3 S1 SING N N 7
SF4 FE3 S2 SING N N 8
SF4 FE3 S4 SING N N 9
SF4 FE4 S1 SING N N 10
SF4 FE4 S2 SING N N 11
SF4 FE4 S3 SING N N 12
SO4 S O1 DOUB N N 1
SO4 S O2 DOUB N N 2
SO4 S O3 SING N N 3
SO4 S O4 SING N N 4
THR N CA SING N N 1
THR N H SING N N 2
THR N H2 SING N N 3
THR CA C SING N N 4
THR CA CB SING N N 5
THR CA HA SING N N 6
THR C O DOUB N N 7
THR C OXT SING N N 8
THR CB OG1 SING N N 9
THR CB CG2 SING N N 10
THR CB HB SING N N 11
THR OG1 HG1 SING N N 12
THR CG2 HG21 SING N N 13
THR CG2 HG22 SING N N 14
THR CG2 HG23 SING N N 15
THR OXT HXT SING N N 16
TPO N CA SING N N 1
TPO N H SING N N 2
TPO N H2 SING N N 3
TPO CA CB SING N N 4
TPO CA C SING N N 5
TPO CA HA SING N N 6
TPO CB CG2 SING N N 7
TPO CB OG1 SING N N 8
TPO CB HB SING N N 9
TPO CG2 HG21 SING N N 10
TPO CG2 HG22 SING N N 11
TPO CG2 HG23 SING N N 12
TPO OG1 P SING N N 13
TPO P O1P DOUB N N 14
TPO P O2P SING N N 15
TPO P O3P SING N N 16
TPO O2P HOP2 SING N N 17
TPO O3P HOP3 SING N N 18
TPO C O DOUB N N 19
TPO C OXT SING N N 20
TPO OXT HXT SING N N 21
TRP N CA SING N N 1
TRP N H SING N N 2
TRP N H2 SING N N 3
TRP CA C SING N N 4
TRP CA CB SING N N 5
TRP CA HA SING N N 6
TRP C O DOUB N N 7
TRP C OXT SING N N 8
TRP CB CG SING N N 9
TRP CB HB2 SING N N 10
TRP CB HB3 SING N N 11
TRP CG CD1 DOUB Y N 12
TRP CG CD2 SING Y N 13
TRP CD1 NE1 SING Y N 14
TRP CD1 HD1 SING N N 15
TRP CD2 CE2 DOUB Y N 16
TRP CD2 CE3 SING Y N 17
TRP NE1 CE2 SING Y N 18
TRP NE1 HE1 SING N N 19
TRP CE2 CZ2 SING Y N 20
TRP CE3 CZ3 DOUB Y N 21
TRP CE3 HE3 SING N N 22
TRP CZ2 CH2 DOUB Y N 23
TRP CZ2 HZ2 SING N N 24
TRP CZ3 CH2 SING Y N 25
TRP CZ3 HZ3 SING N N 26
TRP CH2 HH2 SING N N 27
TRP OXT HXT SING N N 28
TRS C C1 SING N N 1
TRS C C2 SING N N 2
TRS C C3 SING N N 3
TRS C N SING N N 4
TRS C1 O1 SING N N 5
TRS C1 H11 SING N N 6
TRS C1 H12 SING N N 7
TRS C2 O2 SING N N 8
TRS C2 H21 SING N N 9
TRS C2 H22 SING N N 10
TRS C3 O3 SING N N 11
TRS C3 H31 SING N N 12
TRS C3 H32 SING N N 13
TRS N HN1 SING N N 14
TRS N HN2 SING N N 15
TRS N HN3 SING N N 16
TRS O1 HO1 SING N N 17
TRS O2 HO2 SING N N 18
TRS O3 HO3 SING N N 19
TYR N CA SING N N 1
TYR N H SING N N 2
TYR N H2 SING N N 3
TYR CA C SING N N 4
TYR CA CB SING N N 5
TYR CA HA SING N N 6
TYR C O DOUB N N 7
TYR C OXT SING N N 8
TYR CB CG SING N N 9
TYR CB HB2 SING N N 10
TYR CB HB3 SING N N 11
TYR CG CD1 DOUB Y N 12
TYR CG CD2 SING Y N 13
TYR CD1 CE1 SING Y N 14
TYR CD1 HD1 SING N N 15
TYR CD2 CE2 DOUB Y N 16
TYR CD2 HD2 SING N N 17
TYR CE1 CZ DOUB Y N 18
TYR CE1 HE1 SING N N 19
TYR CE2 CZ SING Y N 20
TYR CE2 HE2 SING N N 21
TYR CZ OH SING N N 22
TYR OH HH SING N N 23
TYR OXT HXT SING N N 24
U OP3 P SING N N 1
U OP3 HOP3 SING N N 2
U P OP1 DOUB N N 3
U P OP2 SING N N 4
U P "O5'" SING N N 5
U OP2 HOP2 SING N N 6
U "O5'" "C5'" SING N N 7
U "C5'" "C4'" SING N N 8
U "C5'" "H5'" SING N N 9
U "C5'" "H5''" SING N N 10
U "C4'" "O4'" SING N N 11
U "C4'" "C3'" SING N N 12
U "C4'" "H4'" SING N N 13
U "O4'" "C1'" SING N N 14
U "C3'" "O3'" SING N N 15
U "C3'" "C2'" SING N N 16
U "C3'" "H3'" SING N N 17
U "O3'" "HO3'" SING N N 18
U "C2'" "O2'" SING N N 19
U "C2'" "C1'" SING N N 20
U "C2'" "H2'" SING N N 21
U "O2'" "HO2'" SING N N 22
U "C1'" N1 SING N N 23
U "C1'" "H1'" SING N N 24
U N1 C2 SING N N 25
U N1 C6 SING N N 26
U C2 O2 DOUB N N 27
U C2 N3 SING N N 28
U N3 C4 SING N N 29
U N3 H3 SING N N 30
U C4 O4 DOUB N N 31
U C4 C5 SING N N 32
U C5 C6 DOUB N N 33
U C5 H5 SING N N 34
U C6 H6 SING N N 35
VAL N CA SING N N 1
VAL N H SING N N 2
VAL N H2 SING N N 3
VAL CA C SING N N 4
VAL CA CB SING N N 5
VAL CA HA SING N N 6
VAL C O DOUB N N 7
VAL C OXT SING N N 8
VAL CB CG1 SING N N 9
VAL CB CG2 SING N N 10
VAL CB HB SING N N 11
VAL CG1 HG11 SING N N 12
VAL CG1 HG12 SING N N 13
VAL CG1 HG13 SING N N 14
VAL CG2 HG21 SING N N 15
VAL CG2 HG22 SING N N 16
VAL CG2 HG23 SING N N 17
VAL OXT HXT SING N N 18
#
# unbound residues
#
data_CA _chem_comp_atom.comp_id CA
data_CD _chem_comp_atom.comp_id CD
data_CL _chem_comp_atom.comp_id CL
data_CO _chem_comp_atom.comp_id CO
data_CU _chem_comp_atom.comp_id CU
data_FE _chem_comp_atom.comp_id FE
data_FE2 _chem_comp_atom.comp_id FE2
data_HG _chem_comp_atom.comp_id HG
data_IOD _chem_comp_atom.comp_id IOD
data_K _chem_comp_atom.comp_id K
data_MG _chem_comp_atom.comp_id MG
data_MN _chem_comp_atom.comp_id MN
data_NA _chem_comp_atom.comp_id NA
data_NI _chem_comp_atom.comp_id NI
data_UNX _chem_comp_atom.comp_id UNX
data_ZN _chem_comp_atom.comp_id ZN
#
Reference in New Issue View Git Blame Copy Permalink