USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 hydrogens (65 hets) HEADER ANTIBIOTIC 21-OCT-04 1XT7 TITLE DAPTOMYCIN NMR STRUCTURE CAVEAT 1XT7 DSG A 3 C-ALPHA WRONG HAND COMPND MOL_ID: 1; COMPND 2 MOLECULE: DAPTOMYCIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: A21978C, CUBICIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: STREPTOMYCES ROSEOSPORUS; SOURCE 4 ORGANISM_TAXID: 67294 KEYWDS DAPTOMYCIN, CUBICIN, ANTIBIOTIC, LIPOPEPTIDE, CALCIUM-DEPENDENT EXPDTA SOLUTION NMR AUTHOR L.-J.BALL,C.M.GOULT,J.A.DONARSKI,J.MICKLEFIELD,V.RAMESH REVDAT 4 27-JUL-11 1XT7 1 ATOM REMARK REVDAT 3 13-JUL-11 1XT7 1 VERSN REVDAT 2 24-FEB-09 1XT7 1 VERSN REVDAT 1 16-NOV-04 1XT7 0 JRNL AUTH L.-J.BALL,C.M.GOULT,J.A.DONARSKI,J.MICKLEFIELD,V.RAMESH JRNL TITL NMR STRUCTURE DETERMINATION AND CALCIUM BINDING EFFECTS OF JRNL TITL 2 LIPOPEPTIDE ANTIBIOTIC DAPTOMYCIN JRNL REF ORG.BIOMOL.CHEM. V. 2 1872 2004 JRNL REFN ISSN 1477-0520 JRNL PMID 15227539 JRNL DOI 10.1039/B402722A REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA 1.5 REMARK 3 AUTHORS : GUNTERT, P. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: A TOTAL OF 52 DISTANCE RESTRAINTS WERE REMARK 3 USED FOR NMR STRUCTURE CALCULATION. REMARK 4 REMARK 4 1XT7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 08-NOV-04. REMARK 100 THE RCSB ID CODE IS RCSB030740. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 5.05 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.8MM DAPTOMYCIN; PH 5.05 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 3.5, NMRPIPE 1.0, SPARKY REMARK 210 3.0, DYANA 1.5 REMARK 210 METHOD USED : CONSTRAINED MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 400 REMARK 400 COMPOUND REMARK 400 DAPTOMYCIN IS A CYCLIC TRIDECAMER LIPOPETIDE. REMARK 400 HERE, DAPTOMYCIN IS REPRESENTED BY GROUPING TOGETHER THE REMARK 400 SEQUENCE (SEQRES) AND ONE LIGAND (HET) DKA. REMARK 400 REMARK 400 GROUP: 1 REMARK 400 NAME: DAPTOMYCIN REMARK 400 CHAIN: A REMARK 400 COMPONENT_1: PEPTIDE LIKE SEQUENCE RESIDUES 2 TO 14 REMARK 400 COMPONENT_2: FATTY ACID RESIDUE 1 REMARK 400 DESCRIPTION: DAPTOMYCIN IS AN ACIDIC CYCLIC LIPOPEPTIDE. REMARK 400 THE SCAFFOLD IS MADE OF TWO PARTS: REMARK 400 (1) THREE RESIDUES N-TERM EXOCYCLIC PART REMARK 400 (2) A DECAPEPTIDE LACTONE RING DERIVED FROM REMARK 400 CYCLIZATION OF THR3 SIDE CHAIN ONTO THE C-TER REMARK 400 CARBOXYL GROUP REMARK 400 THE N-DECANOYL FATTY ACID IS LINKED TO THE REMARK 400 MAIN BODY OF THE MOLECULE VIA N-TERM ACYLATION. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 OG1 THR A 5 O KYN A 14 2.18 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 ASP A 8 CG ASP A 8 OD1 0.162 REMARK 500 DSN A 12 CB DSN A 12 OG -0.168 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ORN A 7 44.57 78.02 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 DSG A 3 32.8 D L WRONG HAND REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1T5N RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF THE CALCIUM-DEPENDENT ANTIBIOTIC REMARK 900 DAPTOMYCIN REMARK 900 RELATED ID: 1T5M RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF THE CALCIUM-DEPENDENT ANTIBIOTIC REMARK 900 DAPTOMYCIN DBREF 1XT7 A 2 14 NOR NOR00001 NOR00001 2 14 SEQRES 1 A 13 TRP DSG ASP THR GLY ORN ASP DAL ASP GLY DSN LME KYN HET DSG A 3 14 HET ORN A 7 19 HET DAL A 9 10 HET DSN A 12 11 HET LME A 13 19 HET KYN A 14 24 HET DKA A 1 30 HETNAM DSG D-ASPARAGINE HETNAM ORN L-ORNITHINE HETNAM DAL D-ALANINE HETNAM DSN D-SERINE HETNAM LME (2S,3R)-2-AZANYL-3-METHYL-PENTANEDIOIC ACID HETNAM KYN (2S)-2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID HETNAM DKA DECANOIC ACID HETSYN LME (3R)-3-METHYL-L-GLUTAMIC ACID HETSYN KYN L-KYNURENINE FORMUL 1 DSG C4 H8 N2 O3 FORMUL 1 ORN C5 H12 N2 O2 FORMUL 1 DAL C3 H7 N O2 FORMUL 1 DSN C3 H7 N O3 FORMUL 1 LME C6 H11 N O4 FORMUL 1 KYN C10 H12 N2 O3 FORMUL 2 DKA C10 H20 O2 LINK C1 DKA A 1 N TRP A 2 1555 1555 1.32 LINK C TRP A 2 N DSG A 3 1555 1555 1.32 LINK C DSG A 3 N ASP A 4 1555 1555 1.32 LINK OG1 THR A 5 C KYN A 14 1555 1555 1.36 LINK C GLY A 6 N ORN A 7 1555 1555 1.33 LINK C ORN A 7 N ASP A 8 1555 1555 1.33 LINK C ASP A 8 N DAL A 9 1555 1555 1.32 LINK C DAL A 9 N ASP A 10 1555 1555 1.32 LINK C GLY A 11 N DSN A 12 1555 1555 1.32 LINK C DSN A 12 N LME A 13 1555 1555 1.33 LINK C LME A 13 N KYN A 14 1555 1555 1.33 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 3 DSG H2 : A 3 DSG N : A 2 TRP C :(H bumps) USER MOD NoAdj-H: A 3 DSG H : A 3 DSG N : A 2 TRP C :(H bumps) USER MOD NoAdj-H: A 7 ORN H2 : A 7 ORN N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 7 ORN H : A 7 ORN N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DAL H2 : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 9 DAL H : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 12 DSN H2 : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 12 DSN H : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 13 LME H2 : A 13 LME N : A 12 DSN C :(H bumps) USER MOD NoAdj-H: A 13 LME H : A 13 LME N : A 12 DSN C :(H bumps) USER MOD NoAdj-H: A 14 KYN H : A 14 KYN N : A 13 LME C :(H bumps) USER MOD Single : A 12 DSN OG : rot 180:sc= 0 USER MOD Single : A 13 LME OE2 : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 0.783 -10.123 4.285 1.00 0.00 N ATOM 2 CA TRP A 2 -0.651 -10.396 4.177 1.00 0.00 C ATOM 3 C TRP A 2 -1.041 -10.632 2.729 1.00 0.00 C ATOM 4 O TRP A 2 -0.459 -9.975 1.821 1.00 0.00 O ATOM 5 CB TRP A 2 -1.504 -9.248 4.794 1.00 0.00 C ATOM 6 CG TRP A 2 -1.155 -7.899 4.227 1.00 0.00 C ATOM 7 CD1 TRP A 2 -1.636 -7.331 3.033 1.00 0.00 C ATOM 8 CD2 TRP A 2 -0.195 -6.993 4.698 1.00 0.00 C ATOM 9 NE1 TRP A 2 -1.022 -6.182 2.809 1.00 0.00 N ATOM 10 CE2 TRP A 2 -0.157 -5.943 3.772 1.00 0.00 C ATOM 11 CE3 TRP A 2 0.632 -7.008 5.829 1.00 0.00 C ATOM 12 CZ2 TRP A 2 0.731 -4.869 3.943 1.00 0.00 C ATOM 13 CZ3 TRP A 2 1.522 -5.931 6.007 1.00 0.00 C ATOM 14 CH2 TRP A 2 1.571 -4.875 5.073 1.00 0.00 C ATOM 0 HA TRP A 2 -0.857 -11.302 4.748 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.560 -9.450 4.617 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.359 -9.233 5.874 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.392 -7.767 2.397 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.193 -5.572 2.010 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.588 -7.819 6.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 0.769 -4.061 3.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.174 -5.913 6.868 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.262 -4.060 5.227 1.00 0.00 H new HETATM 25 N DSG A 3 -1.973 -11.523 2.429 1.00 0.00 N HETATM 26 CA DSG A 3 -2.426 -11.845 1.069 1.00 0.00 C HETATM 27 C DSG A 3 -1.251 -12.129 0.162 1.00 0.00 C HETATM 28 O DSG A 3 -1.021 -11.407 -0.848 1.00 0.00 O HETATM 29 CB DSG A 3 -3.325 -10.675 0.508 1.00 0.00 C HETATM 30 CG DSG A 3 -4.605 -10.529 1.296 1.00 0.00 C HETATM 31 OD1 DSG A 3 -4.596 -9.873 2.374 1.00 0.00 O HETATM 32 ND2 DSG A 3 -5.742 -11.024 0.846 1.00 0.00 N HETATM 0 HD22 DSG A 3 -6.597 -10.916 1.392 1.00 0.00 H new HETATM 0 HD21 DSG A 3 -5.766 -11.515 -0.048 1.00 0.00 H new HETATM 0 HB3 DSG A 3 -2.768 -9.739 0.542 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -3.562 -10.867 -0.539 1.00 0.00 H new HETATM 0 HA DSG A 3 -3.031 -12.751 1.104 1.00 0.00 H new ATOM 39 N ASP A 4 -0.501 -13.191 0.408 1.00 0.00 N ATOM 40 CA ASP A 4 0.506 -13.680 -0.563 1.00 0.00 C ATOM 41 C ASP A 4 -0.202 -14.316 -1.720 1.00 0.00 C ATOM 42 O ASP A 4 0.147 -13.970 -2.883 1.00 0.00 O ATOM 43 CB ASP A 4 1.479 -14.688 0.135 1.00 0.00 C ATOM 44 CG ASP A 4 2.318 -14.013 1.197 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.737 -13.587 2.353 1.00 0.00 O ATOM 46 OD2 ASP A 4 3.555 -13.863 1.044 1.00 0.00 O ATOM 0 H ASP A 4 -0.559 -13.740 1.265 1.00 0.00 H new ATOM 0 HA ASP A 4 1.104 -12.847 -0.934 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.903 -15.496 0.586 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.132 -15.140 -0.612 1.00 0.00 H new ATOM 52 N THR A 5 -1.285 -15.052 -1.528 1.00 0.00 N ATOM 53 CA THR A 5 -2.234 -15.380 -2.594 1.00 0.00 C ATOM 54 C THR A 5 -2.983 -14.136 -3.038 1.00 0.00 C ATOM 55 O THR A 5 -3.203 -13.243 -2.177 1.00 0.00 O ATOM 56 CB THR A 5 -3.279 -16.439 -2.115 1.00 0.00 C ATOM 57 OG1 THR A 5 -3.796 -16.102 -0.857 1.00 0.00 O ATOM 58 CG2 THR A 5 -2.631 -17.843 -1.997 1.00 0.00 C ATOM 0 H THR A 5 -1.537 -15.445 -0.621 1.00 0.00 H new ATOM 0 HA THR A 5 -1.659 -15.789 -3.425 1.00 0.00 H new ATOM 0 HB THR A 5 -4.077 -16.453 -2.857 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.379 -18.562 -1.662 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.244 -18.148 -2.969 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.814 -17.807 -1.277 1.00 0.00 H new ATOM 65 N GLY A 6 -3.485 -14.069 -4.262 1.00 0.00 N ATOM 66 CA GLY A 6 -4.548 -13.159 -4.680 1.00 0.00 C ATOM 67 C GLY A 6 -4.292 -11.682 -4.471 1.00 0.00 C ATOM 68 O GLY A 6 -3.982 -10.996 -5.484 1.00 0.00 O ATOM 0 H GLY A 6 -3.154 -14.666 -5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.743 -13.325 -5.740 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.458 -13.427 -4.143 1.00 0.00 H new HETATM 72 N ORN A 7 -4.619 -11.112 -3.321 1.00 0.00 N HETATM 73 CA ORN A 7 -4.808 -9.678 -3.090 1.00 0.00 C HETATM 74 CB ORN A 7 -3.651 -8.760 -3.586 1.00 0.00 C HETATM 75 CG ORN A 7 -2.273 -9.180 -3.005 1.00 0.00 C HETATM 76 CD ORN A 7 -1.120 -8.238 -3.444 1.00 0.00 C HETATM 77 NE ORN A 7 -1.187 -6.904 -2.808 1.00 0.00 N HETATM 78 C ORN A 7 -6.171 -9.268 -3.623 1.00 0.00 C HETATM 79 O ORN A 7 -6.301 -8.182 -4.253 1.00 0.00 O HETATM 0 HG3 ORN A 7 -2.332 -9.192 -1.917 1.00 0.00 H new HETATM 0 HG2 ORN A 7 -2.045 -10.197 -3.323 1.00 0.00 H new HETATM 0 HE2 ORN A 7 -0.480 -6.201 -3.022 1.00 0.00 H new HETATM 0 HE1 ORN A 7 -1.940 -6.687 -2.155 1.00 0.00 H new HETATM 0 HD3 ORN A 7 -0.165 -8.703 -3.199 1.00 0.00 H new HETATM 0 HD2 ORN A 7 -1.148 -8.119 -4.527 1.00 0.00 H new HETATM 0 HB3 ORN A 7 -3.608 -8.790 -4.675 1.00 0.00 H new HETATM 0 HB2 ORN A 7 -3.862 -7.729 -3.304 1.00 0.00 H new HETATM 0 HA ORN A 7 -4.775 -9.521 -2.012 1.00 0.00 H new ATOM 91 N ASP A 8 -7.223 -10.030 -3.363 1.00 0.00 N ATOM 92 CA ASP A 8 -8.589 -9.715 -3.782 1.00 0.00 C ATOM 93 C ASP A 8 -9.562 -10.613 -3.037 1.00 0.00 C ATOM 94 O ASP A 8 -9.304 -11.847 -2.963 1.00 0.00 O ATOM 95 CB ASP A 8 -8.773 -9.893 -5.316 1.00 0.00 C ATOM 96 CG ASP A 8 -10.053 -9.244 -5.789 1.00 0.00 C ATOM 97 OD1 ASP A 8 -10.199 -7.845 -5.680 1.00 0.00 O ATOM 98 OD2 ASP A 8 -10.998 -9.908 -6.298 1.00 0.00 O ATOM 0 H ASP A 8 -7.154 -10.905 -2.843 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.787 -8.670 -3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.924 -9.455 -5.841 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.787 -10.955 -5.563 1.00 0.00 H new HETATM 104 N DAL A 9 -10.650 -10.113 -2.471 1.00 0.00 N HETATM 105 CA DAL A 9 -11.589 -10.889 -1.657 1.00 0.00 C HETATM 106 CB DAL A 9 -10.971 -11.143 -0.255 1.00 0.00 C HETATM 107 C DAL A 9 -12.037 -12.173 -2.335 1.00 0.00 C HETATM 108 O DAL A 9 -12.110 -13.233 -1.653 1.00 0.00 O HETATM 0 HB3 DAL A 9 -10.039 -11.698 -0.363 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -10.770 -10.189 0.232 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -11.669 -11.720 0.351 1.00 0.00 H new HETATM 0 HA DAL A 9 -12.500 -10.303 -1.536 1.00 0.00 H new ATOM 114 N ASP A 10 -12.326 -12.188 -3.627 1.00 0.00 N ATOM 115 CA ASP A 10 -12.699 -13.403 -4.348 1.00 0.00 C ATOM 116 C ASP A 10 -11.936 -13.458 -5.662 1.00 0.00 C ATOM 117 O ASP A 10 -12.540 -13.241 -6.750 1.00 0.00 O ATOM 118 CB ASP A 10 -14.243 -13.458 -4.519 1.00 0.00 C ATOM 119 CG ASP A 10 -14.689 -14.779 -5.096 1.00 0.00 C ATOM 120 OD1 ASP A 10 -14.484 -15.928 -4.395 1.00 0.00 O ATOM 121 OD2 ASP A 10 -15.254 -14.815 -6.223 1.00 0.00 O ATOM 0 H ASP A 10 -12.309 -11.353 -4.212 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.422 -14.294 -3.784 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.723 -13.301 -3.553 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.567 -12.647 -5.171 1.00 0.00 H new ATOM 127 N GLY A 11 -10.640 -13.728 -5.661 1.00 0.00 N ATOM 128 CA GLY A 11 -9.842 -13.773 -6.880 1.00 0.00 C ATOM 129 C GLY A 11 -8.475 -14.366 -6.622 1.00 0.00 C ATOM 130 O GLY A 11 -7.622 -13.660 -6.016 1.00 0.00 O ATOM 0 H GLY A 11 -10.109 -13.923 -4.813 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.360 -14.364 -7.635 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.733 -12.766 -7.283 1.00 0.00 H new HETATM 134 N DSN A 12 -8.167 -15.567 -7.078 1.00 0.00 N HETATM 135 CA DSN A 12 -6.848 -16.184 -6.911 1.00 0.00 C HETATM 136 C DSN A 12 -6.653 -16.770 -5.526 1.00 0.00 C HETATM 137 O DSN A 12 -5.477 -16.787 -5.067 1.00 0.00 O HETATM 138 CB DSN A 12 -6.643 -17.296 -7.979 1.00 0.00 C HETATM 139 OG DSN A 12 -5.533 -17.867 -7.908 1.00 0.00 O HETATM 0 HG DSN A 12 -5.473 -18.553 -8.605 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -7.431 -18.041 -7.870 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -6.753 -16.858 -8.971 1.00 0.00 H new HETATM 0 HA DSN A 12 -6.107 -15.395 -7.042 1.00 0.00 H new HETATM 145 N LME A 13 -7.673 -17.247 -4.828 1.00 0.00 N HETATM 146 CA LME A 13 -7.596 -17.916 -3.525 1.00 0.00 C HETATM 147 CB LME A 13 -7.247 -19.438 -3.656 1.00 0.00 C HETATM 148 C1 LME A 13 -5.791 -19.677 -4.123 1.00 0.00 C HETATM 149 CG LME A 13 -8.243 -20.189 -4.593 1.00 0.00 C HETATM 150 CD LME A 13 -9.677 -20.046 -4.143 1.00 0.00 C HETATM 151 OE1 LME A 13 -10.064 -20.543 -2.936 1.00 0.00 O HETATM 152 OE2 LME A 13 -10.510 -19.449 -4.880 1.00 0.00 O HETATM 153 C LME A 13 -6.794 -17.195 -2.449 1.00 0.00 C HETATM 154 O LME A 13 -6.528 -17.838 -1.395 1.00 0.00 O HETATM 0 HG3 LME A 13 -8.144 -19.804 -5.608 1.00 0.00 H new HETATM 0 HG2 LME A 13 -7.979 -21.246 -4.626 1.00 0.00 H new HETATM 0 HE2 LME A 13 -11.419 -19.634 -4.563 1.00 0.00 H new HETATM 0 HB LME A 13 -7.345 -19.850 -2.651 1.00 0.00 H new HETATM 0 HA LME A 13 -8.613 -17.855 -3.137 1.00 0.00 H new HETATM 0 H13 LME A 13 -5.641 -19.215 -5.099 1.00 0.00 H new HETATM 0 H12 LME A 13 -5.101 -19.237 -3.403 1.00 0.00 H new HETATM 0 H11 LME A 13 -5.604 -20.748 -4.197 1.00 0.00 H new HETATM 164 C KYN A 14 -5.055 -15.732 -0.494 1.00 0.00 C HETATM 165 N KYN A 14 -6.551 -15.894 -2.516 1.00 0.00 N HETATM 166 C1 KYN A 14 -8.211 -15.191 0.053 1.00 0.00 C HETATM 167 N1 KYN A 14 -10.825 -16.153 -0.382 1.00 0.00 N HETATM 168 O2 KYN A 14 -7.950 -16.352 0.369 1.00 0.00 O HETATM 169 CA KYN A 14 -6.046 -15.056 -1.427 1.00 0.00 C HETATM 170 CB KYN A 14 -7.215 -14.327 -0.690 1.00 0.00 C HETATM 171 CG KYN A 14 -10.696 -15.135 0.370 1.00 0.00 C HETATM 172 CZ KYN A 14 -10.447 -12.876 2.024 1.00 0.00 C HETATM 173 CD1 KYN A 14 -11.824 -14.542 0.953 1.00 0.00 C HETATM 174 CD2 KYN A 14 -9.429 -14.584 0.623 1.00 0.00 C HETATM 175 CE1 KYN A 14 -11.706 -13.419 1.772 1.00 0.00 C HETATM 176 CE2 KYN A 14 -9.317 -13.461 1.452 1.00 0.00 C HETATM 177 O KYN A 14 -5.242 -15.681 0.723 1.00 0.00 O HETATM 0 HN1A KYN A 14 -10.002 -16.582 -0.805 1.00 0.00 H new HETATM 0 HZ KYN A 14 -10.346 -12.000 2.664 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -11.751 -16.540 -0.562 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -8.333 -13.038 1.653 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -12.595 -12.968 2.213 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -12.810 -14.965 0.763 1.00 0.00 H new HETATM 0 HBA KYN A 14 -7.762 -13.737 -1.425 1.00 0.00 H new HETATM 0 HB KYN A 14 -6.780 -13.625 0.022 1.00 0.00 H new HETATM 0 HA KYN A 14 -5.433 -14.290 -1.902 1.00 0.00 H new HETATM 0 H2 KYN A 14 -7.220 -15.513 -3.185 1.00 0.00 H new TER 188 KYN A 14 HETATM 189 C1 DKA A 1 1.495 -10.401 5.364 1.00 0.00 C HETATM 190 O1 DKA A 1 0.952 -10.983 6.344 1.00 0.00 O HETATM 191 C2 DKA A 1 2.957 -10.031 5.519 1.00 0.00 C HETATM 192 C3 DKA A 1 3.519 -9.081 4.427 1.00 0.00 C HETATM 193 C4 DKA A 1 4.962 -8.592 4.728 1.00 0.00 C HETATM 194 C5 DKA A 1 6.021 -9.721 4.607 1.00 0.00 C HETATM 195 C6 DKA A 1 7.457 -9.167 4.813 1.00 0.00 C HETATM 196 C7 DKA A 1 8.517 -10.249 4.681 1.00 0.00 C HETATM 197 C8 DKA A 1 9.976 -9.770 4.775 1.00 0.00 C HETATM 198 C9 DKA A 1 10.351 -9.272 6.197 1.00 0.00 C HETATM 199 C10 DKA A 1 11.838 -8.848 6.271 1.00 0.00 C HETATM 0 H103 DKA A 1 12.472 -9.700 6.024 1.00 0.00 H new HETATM 0 H102 DKA A 1 12.022 -8.041 5.562 1.00 0.00 H new HETATM 0 H101 DKA A 1 12.069 -8.504 7.279 1.00 0.00 H new HETATM 0 H92 DKA A 1 9.716 -8.428 6.468 1.00 0.00 H new HETATM 0 H91 DKA A 1 10.159 -10.062 6.923 1.00 0.00 H new HETATM 0 H82 DKA A 1 10.641 -10.586 4.493 1.00 0.00 H new HETATM 0 H81 DKA A 1 10.137 -8.965 4.058 1.00 0.00 H new HETATM 0 H72 DKA A 1 8.348 -10.994 5.458 1.00 0.00 H new HETATM 0 H71 DKA A 1 8.380 -10.751 3.723 1.00 0.00 H new HETATM 0 H62 DKA A 1 7.649 -8.382 4.082 1.00 0.00 H new HETATM 0 H61 DKA A 1 7.529 -8.709 5.799 1.00 0.00 H new HETATM 0 H52 DKA A 1 5.817 -10.495 5.347 1.00 0.00 H new HETATM 0 H51 DKA A 1 5.946 -10.190 3.626 1.00 0.00 H new HETATM 0 H42 DKA A 1 5.218 -7.786 4.040 1.00 0.00 H new HETATM 0 H41 DKA A 1 4.996 -8.175 5.735 1.00 0.00 H new HETATM 0 H32 DKA A 1 3.509 -9.596 3.466 1.00 0.00 H new HETATM 0 H31 DKA A 1 2.861 -8.217 4.332 1.00 0.00 H new HETATM 0 H22 DKA A 1 3.095 -9.561 6.493 1.00 0.00 H new HETATM 0 H21 DKA A 1 3.549 -10.947 5.521 1.00 0.00 H new CONECT 1 189 CONECT 3 25 CONECT 25 3 26 33 CONECT 26 25 27 29 34 CONECT 27 26 28 39 CONECT 28 27 CONECT 29 26 30 35 36 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 37 38 CONECT 33 25 CONECT 34 26 CONECT 35 29 CONECT 36 29 CONECT 37 32 CONECT 38 32 CONECT 39 27 CONECT 57 164 CONECT 67 72 CONECT 72 67 73 80 CONECT 73 72 74 78 81 CONECT 74 73 75 82 83 CONECT 75 74 76 84 85 CONECT 76 75 77 86 87 CONECT 77 76 88 89 CONECT 78 73 79 91 CONECT 79 78 CONECT 80 72 CONECT 81 73 CONECT 82 74 CONECT 83 74 CONECT 84 75 CONECT 85 75 CONECT 86 76 CONECT 87 76 CONECT 88 77 CONECT 89 77 CONECT 91 78 CONECT 93 104 CONECT 104 93 105 109 CONECT 105 104 106 107 110 CONECT 106 105 111 112 113 CONECT 107 105 108 114 CONECT 108 107 CONECT 109 104 CONECT 110 105 CONECT 111 106 CONECT 112 106 CONECT 113 106 CONECT 114 107 CONECT 129 134 CONECT 134 129 135 140 CONECT 135 134 136 138 141 CONECT 136 135 137 145 CONECT 137 136 CONECT 138 135 139 142 143 CONECT 139 138 144 CONECT 140 134 CONECT 141 135 CONECT 142 138 CONECT 143 138 CONECT 144 139 CONECT 145 136 146 155 CONECT 146 145 147 153 156 CONECT 147 146 148 149 157 CONECT 148 147 158 159 160 CONECT 149 147 150 161 162 CONECT 150 149 151 152 CONECT 151 150 CONECT 152 150 163 CONECT 153 146 154 165 CONECT 154 153 CONECT 155 145 CONECT 156 146 CONECT 157 147 CONECT 158 148 CONECT 159 148 CONECT 160 148 CONECT 161 149 CONECT 162 149 CONECT 163 152 CONECT 164 57 169 177 CONECT 165 153 169 178 CONECT 166 168 170 174 CONECT 167 171 179 180 CONECT 168 166 CONECT 169 164 165 170 181 CONECT 170 166 169 182 183 CONECT 171 167 173 174 CONECT 172 175 176 184 CONECT 173 171 175 185 CONECT 174 166 171 176 CONECT 175 172 173 186 CONECT 176 172 174 187 CONECT 177 164 CONECT 178 165 CONECT 179 167 CONECT 180 167 CONECT 181 169 CONECT 182 170 CONECT 183 170 CONECT 184 172 CONECT 185 173 CONECT 186 175 CONECT 187 176 CONECT 189 1 190 191 CONECT 190 189 CONECT 191 189 192 200 201 CONECT 192 191 193 202 203 CONECT 193 192 194 204 205 CONECT 194 193 195 206 207 CONECT 195 194 196 208 209 CONECT 196 195 197 210 211 CONECT 197 196 198 212 213 CONECT 198 197 199 214 215 CONECT 199 198 216 217 218 CONECT 200 191 CONECT 201 191 CONECT 202 192 CONECT 203 192 CONECT 204 193 CONECT 205 193 CONECT 206 194 CONECT 207 194 CONECT 208 195 CONECT 209 195 CONECT 210 196 CONECT 211 196 CONECT 212 197 CONECT 213 197 CONECT 214 198 CONECT 215 198 CONECT 216 199 CONECT 217 199 CONECT 218 199 END