USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 278 hydrogens (156 hets) HEADER ANTIBIOTIC 28-JAN-03 1NT6 TITLE F1-GRAMICIDIN C IN SODIUM DODECYL SULFATE MICELLES (NMR) COMPND MOL_ID: 1; COMPND 2 MOLECULE: GRAMICIDIN C; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS; SOURCE 4 ORGANISM_TAXID: 1393 KEYWDS GRAMICIDIN, ANTIFUNGAL, ANTIBACTERIAL, SDS MICELLES, MEMBRANE ION KEYWDS 2 CHANNEL, LINEAR GRAMICIDIN, ANTIBIOTIC EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR L.E.TOWNSLEY,T.G.FLETCHER,J.F.HINTON REVDAT 4 27-JUL-11 1NT6 1 ATOM HETATM REMARK SEQRES REVDAT 3 13-JUL-11 1NT6 1 VERSN REVDAT 2 24-FEB-09 1NT6 1 VERSN REVDAT 1 11-FEB-03 1NT6 0 JRNL AUTH S.S.SHAM,S.SHOBANA,L.E.TOWNSLEY,J.B.JORDAN,J.Q.FERNANDEZ, JRNL AUTH 2 O.S.ANDERSEN,D.V.GREATHOUSE,J.F.HINTON JRNL TITL THE STRUCTURE, CATION BINDING, TRANSPORT, AND CONDUCTANCE OF JRNL TITL 2 GLY15-GRAMICIDIN A INCORPORATED INTO SDS MICELLES AND PC/PG JRNL TITL 3 VESICLES. JRNL REF BIOCHEMISTRY V. 42 1401 2003 JRNL REFN ISSN 0006-2960 JRNL PMID 12578352 JRNL DOI 10.1021/BI0204286 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER 97.2 REMARK 3 AUTHORS : BIOSYM/MSI REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE WAS MODELED USING 602 REMARK 3 DISTANCE CONSTRAINTS AND 13 HYDROGEN BOND CONSTRAINTS PER REMARK 3 MONOMER, INCLUDING CONSTRAINTS BETWEEN THE MONOMERS. THE C2 REMARK 3 SYMMETRY CONSTRAINT DOUBLES THIS NUMBER OF CONSTRAINTS FOR THE REMARK 3 DIMER. 100 STRUCTURES WERE GENERATED USING DSPACE, OF WHICH THE REMARK 3 10 WITH THE FEWEST VIOLATIONS FROM THE DISTANCE CONSTRAINTS WERE REMARK 3 CHOSEN FOR THE AVERAGE STRUCTURE. THIS AVERAGE STRUCTURE WAS REMARK 3 FURTHER REFINED BY CONSTRAINED MINIMIZATION WITH DISCOVER USING REMARK 3 THE ALL-ATOM AMBER FORCE FIELD AND A DIELECTRIC CONSTANT OF 2.0 REMARK 3 TO EMULATE THAT OF THE MICELLE INTERIOR. REMARK 4 REMARK 4 1NT6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-JAN-03. REMARK 100 THE RCSB ID CODE IS RCSB018178. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 328 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 5MM F1-GRAMICIDIN C, 250MM REMARK 210 DEUTERATED SODIUM DODECYL REMARK 210 SULFATE, 80% 100MM PHOSPHATE REMARK 210 BUFFER PH 6.5, 10% D2O, 10% REMARK 210 DEUTERATED TFE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : VXRS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 3.2, FELIX 95.0, DSPACE 4.0 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING, RELAXATION MATRIX REMARK 210 CALCULATION, MINIMIZATION 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: A 40MSEC MIXING TIME WAS USED IN THE NOESY EXPERIMENT FROM REMARK 210 WHICH DISTANCE CONSTRAINTS WERE OBTAINED. 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 860 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 2730 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B 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 GRAMICIDIN IS A HETEROGENEOUS MIXTURE OF SEVERAL COMPOUNDS REMARK 400 INCLUDING GRAMICIDIN A, B AND C WHICH ARE OBTAINED FROM REMARK 400 BACILLUS BREVIS AND COLLECTIVELY CALLED GRAMICIDIN D REMARK 400 HERE, GRAMICIDIN C IS REPRESENTED BY THE SEQUENCE (SEQRES) REMARK 400 REMARK 400 GROUP: 1 REMARK 400 NAME: GRAMICIDIN C REMARK 400 CHAIN: A, B REMARK 400 COMPONENT_1: PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 16 REMARK 400 DESCRIPTION: GRAMICIDIN C IS A HEXADECAMERIC HELICAL PEPTIDE REMARK 400 WITH ALTERNATING D,L CHARACTERISTICS. REMARK 400 THE N-TERM VALINE IS FORMYLATED (RESIDUE 1). REMARK 400 THE C-TERM IS CAPPED WITH ETHANOLAMINE (RESIDUE 16). 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 DLE A 4 -87.34 157.94 REMARK 500 DLE B 4 -87.34 157.86 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN A OF GRAMICIDIN C REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN B OF GRAMICIDIN C REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1TK2 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN S COMPLEXED WITH ALKALINE REMARK 900 PROTEINASE SAVINASE REMARK 900 RELATED ID: 2XDC RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A FROM CRYSTALS GROWN IN A REMARK 900 LIPID CUBIC PHASE. REMARK 900 RELATED ID: 1AV2 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A COMPLEXED WITH CESIUM REMARK 900 CHLORIDE REMARK 900 RELATED ID: 1BDW RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A FROM BACILLUS BREVIS REMARK 900 RELATED ID: 1C4D RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A COMPLEXED WITH CESIUM REMARK 900 CHLORIDE REMARK 900 RELATED ID: 1GMK RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN A COMPLRXED WITH POTASSIUM REMARK 900 THIOCYANATE REMARK 900 RELATED ID: 1GRM RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF THE GRAMICIDIN A REMARK 900 RELATED ID: 1JNO RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN SODIUM DODECYL REMARK 900 SULFATE MICELLES REMARK 900 RELATED ID: 1KQE RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF A LINKED SHORTENED GRAMICIDIN A IN REMARK 900 BENZENE/ACETONE 10:1 REMARK 900 RELATED ID: 1MAG RELATED DB: PDB REMARK 900 SOLID STATE NMR STRUCTURE OF GRAMICIDIN A IN HYDRATED DMPC REMARK 900 BILAYERS, REMARK 900 RELATED ID: 1MIC RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN METHANOL IN THE REMARK 900 PRESENCE OF CACL REMARK 900 RELATED ID: 1NG8 RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A (W15G) IN SODIUM DODECYL REMARK 900 SULFATE MICELLES REMARK 900 RELATED ID: 1NRM RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN DODECYL REMARK 900 PHOSPHOCHOLINE MICELLES REMARK 900 RELATED ID: 1NRU RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A IN DODECYL REMARK 900 PHOSPHOCHOLINE MICELLES IN THE PRESENCE OF EXCESS NA+ REMARK 900 RELATED ID: 1NT5 RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN A (V1F) IN SODIUM DODECYL REMARK 900 SULFATE MICELLES REMARK 900 RELATED ID: 1JO3 RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN B IN SODIUM DODECYL REMARK 900 SULFATE MICELLES REMARK 900 RELATED ID: 1JO4 RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF GRAMICIDIN C IN SODIUM DODECYL REMARK 900 SULFATE MICELLES REMARK 900 RELATED ID: 1TKQ RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF A LINKED UNSYMMETRIC GRAMICIDIN A IN REMARK 900 A MEMBRANE-ISOELECTRICAL SOLVENTS MIXTURE, IN THE PRESENCE REMARK 900 OF CSCL REMARK 900 RELATED ID: 1W5U RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D IN ETHANOL REMARK 900 RELATED ID: 2IZQ RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D COMPLEX WITH KI IN REMARK 900 METHANOL REMARK 900 RELATED ID: 3L8L RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D COMPLEX WITH NAI REMARK 900 RELATED ID: 1AL4 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D IN N-PROPANOL REMARK 900 RELATED ID: 1ALX RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D IN METHANOL REMARK 900 RELATED ID: 1ALZ RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF GRAMICIDIN D IN ETHANOL DBREF 1NT6 A 1 16 NOR NOR00245 NOR00245 1 16 DBREF 1NT6 B 1 16 NOR NOR00245 NOR00245 1 16 SEQADV 1NT6 QPH A 1 NOR NOR00245 FVA 1 ENGINEERED MUTATION SEQADV 1NT6 QPH B 1 NOR NOR00245 FVA 1 ENGINEERED MUTATION SEQRES 1 A 16 QPH GLY ALA DLE ALA DVA VAL DVA TRP DLE TYR DLE TRP SEQRES 2 A 16 DLE TRP ETA SEQRES 1 B 16 QPH GLY ALA DLE ALA DVA VAL DVA TRP DLE TYR DLE TRP SEQRES 2 B 16 DLE TRP ETA HET QPH A 1 23 HET DLE A 4 19 HET DVA A 6 16 HET DVA A 8 16 HET DLE A 10 19 HET DLE A 12 19 HET DLE A 14 19 HET ETA A 16 10 HET QPH B 1 23 HET DLE B 4 19 HET DVA B 6 16 HET DVA B 8 16 HET DLE B 10 19 HET DLE B 12 19 HET DLE B 14 19 HET ETA B 16 10 HETNAM QPH N-FORMYL-L-PHENYLALANINE HETNAM DLE D-LEUCINE HETNAM DVA D-VALINE HETNAM ETA ETHANOLAMINE FORMUL 1 QPH 2(C10 H11 N O3) FORMUL 1 DLE 8(C6 H13 N O2) FORMUL 1 DVA 4(C5 H11 N O2) FORMUL 1 ETA 2(C2 H7 N O) SHEET 1 AA 2 GLY A 2 TRP A 15 0 SHEET 2 AA 2 GLY B 2 TRP B 15 -1 O ALA B 3 N ALA A 3 LINK C QPH A 1 N GLY A 2 1555 1555 1.34 LINK C ALA A 3 N DLE A 4 1555 1555 1.34 LINK C DLE A 4 N ALA A 5 1555 1555 1.34 LINK C ALA A 5 N DVA A 6 1555 1555 1.34 LINK C DVA A 6 N VAL A 7 1555 1555 1.34 LINK C VAL A 7 N DVA A 8 1555 1555 1.34 LINK C DVA A 8 N TRP A 9 1555 1555 1.34 LINK C TRP A 9 N DLE A 10 1555 1555 1.34 LINK C DLE A 10 N TYR A 11 1555 1555 1.34 LINK C TYR A 11 N DLE A 12 1555 1555 1.34 LINK C DLE A 12 N TRP A 13 1555 1555 1.34 LINK C TRP A 13 N DLE A 14 1555 1555 1.34 LINK C DLE A 14 N TRP A 15 1555 1555 1.34 LINK C TRP A 15 N ETA A 16 1555 1555 1.34 LINK C QPH B 1 N GLY B 2 1555 1555 1.34 LINK C ALA B 3 N DLE B 4 1555 1555 1.34 LINK C DLE B 4 N ALA B 5 1555 1555 1.34 LINK C ALA B 5 N DVA B 6 1555 1555 1.34 LINK C DVA B 6 N VAL B 7 1555 1555 1.34 LINK C VAL B 7 N DVA B 8 1555 1555 1.34 LINK C DVA B 8 N TRP B 9 1555 1555 1.34 LINK C TRP B 9 N DLE B 10 1555 1555 1.34 LINK C DLE B 10 N TYR B 11 1555 1555 1.34 LINK C TYR B 11 N DLE B 12 1555 1555 1.34 LINK C DLE B 12 N TRP B 13 1555 1555 1.34 LINK C TRP B 13 N DLE B 14 1555 1555 1.34 LINK C DLE B 14 N TRP B 15 1555 1555 1.34 LINK C TRP B 15 N ETA B 16 1555 1555 1.34 SITE *** AC1 4 GLY B 2 ALA B 3 DLE B 4 ALA B 5 SITE *** AC2 4 GLY A 2 ALA A 3 DLE A 4 ALA A 5 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 0.000000 1.000000 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 4 DLE H2 : A 4 DLE N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 4 DLE H : A 4 DLE N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DVA H2 : A 6 DVA N : A 5 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DVA H : A 6 DVA N : A 5 ALA C :(H bumps) USER MOD NoAdj-H: A 8 DVA H2 : A 8 DVA N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 8 DVA H : A 8 DVA N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 10 DLE H2 : A 10 DLE N : A 9 TRP C :(H bumps) USER MOD NoAdj-H: A 10 DLE H : A 10 DLE N : A 9 TRP C :(H bumps) USER MOD NoAdj-H: A 12 DLE H2 : A 12 DLE N : A 11 TYR C :(H bumps) USER MOD NoAdj-H: A 12 DLE H : A 12 DLE N : A 11 TYR C :(H bumps) USER MOD NoAdj-H: A 14 DLE H2 : A 14 DLE N : A 13 TRP C :(H bumps) USER MOD NoAdj-H: A 16 ETA HN2 : A 16 ETA N : A 15 TRP C :(H bumps) USER MOD NoAdj-H: A 16 ETA HN1 : A 16 ETA N : A 15 TRP C :(H bumps) USER MOD NoAdj-H: B 4 DLE H2 : B 4 DLE N : B 3 ALA C :(H bumps) USER MOD NoAdj-H: B 4 DLE H : B 4 DLE N : B 3 ALA C :(H bumps) USER MOD NoAdj-H: B 6 DVA H2 : B 6 DVA N : B 5 ALA C :(H bumps) USER MOD NoAdj-H: B 6 DVA H : B 6 DVA N : B 5 ALA C :(H bumps) USER MOD NoAdj-H: B 8 DVA H2 : B 8 DVA N : B 7 VAL C :(H bumps) USER MOD NoAdj-H: B 8 DVA H : B 8 DVA N : B 7 VAL C :(H bumps) USER MOD NoAdj-H: B 10 DLE H2 : B 10 DLE N : B 9 TRP C :(H bumps) USER MOD NoAdj-H: B 10 DLE H : B 10 DLE N : B 9 TRP C :(H bumps) USER MOD NoAdj-H: B 12 DLE H2 : B 12 DLE N : B 11 TYR C :(H bumps) USER MOD NoAdj-H: B 12 DLE H : B 12 DLE N : B 11 TYR C :(H bumps) USER MOD NoAdj-H: B 14 DLE H2 : B 14 DLE N : B 13 TRP C :(H bumps) USER MOD NoAdj-H: B 16 ETA HN2 : B 16 ETA N : B 15 TRP C :(H bumps) USER MOD NoAdj-H: B 16 ETA HN1 : B 16 ETA N : B 15 TRP C :(H bumps) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ETA O : rot 138:sc= 0.516 USER MOD Single : B 11 TYR OH : rot 180:sc= 0 USER MOD Single : B 16 ETA O : rot 134:sc= 0.512 USER MOD ----------------------------------------------------------------- HETATM 1 C QPH A 1 0.001 1.032 2.444 1.00 0.00 C HETATM 2 N QPH A 1 -2.398 0.340 2.210 1.00 0.00 N HETATM 3 O QPH A 1 0.465 0.037 1.886 1.00 0.00 O HETATM 4 CA QPH A 1 -1.410 0.995 3.065 1.00 0.00 C HETATM 5 CB QPH A 1 -1.377 0.257 4.413 1.00 0.00 C HETATM 6 CG QPH A 1 -0.793 1.060 5.554 1.00 0.00 C HETATM 7 CZ QPH A 1 0.309 2.656 7.602 1.00 0.00 C HETATM 8 CD1 QPH A 1 0.605 1.115 5.729 1.00 0.00 C HETATM 9 CD2 QPH A 1 -1.644 1.786 6.414 1.00 0.00 C HETATM 10 CE1 QPH A 1 1.158 1.916 6.751 1.00 0.00 C HETATM 11 CE2 QPH A 1 -1.092 2.588 7.437 1.00 0.00 C HETATM 18 O1 QPH A 1 -4.159 1.569 2.884 1.00 0.00 O HETATM 20 CN QPH A 1 -3.706 0.610 2.262 1.00 0.00 C HETATM 0 HZ QPH A 1 0.735 3.280 8.387 1.00 0.00 H new HETATM 0 HNA QPH A 1 -4.398 -0.045 1.733 1.00 0.00 H new HETATM 0 HE2 QPH A 1 -1.747 3.154 8.099 1.00 0.00 H new HETATM 0 HE1 QPH A 1 2.239 1.963 6.883 1.00 0.00 H new HETATM 0 HD2 QPH A 1 -2.725 1.728 6.289 1.00 0.00 H new HETATM 0 HD1 QPH A 1 1.259 0.539 5.075 1.00 0.00 H new HETATM 0 HB3 QPH A 1 -2.393 -0.038 4.676 1.00 0.00 H new HETATM 0 HB2 QPH A 1 -0.798 -0.659 4.297 1.00 0.00 H new HETATM 0 HA QPH A 1 -1.710 2.035 3.192 1.00 0.00 H new HETATM 0 H QPH A 1 -2.073 -0.358 1.541 1.00 0.00 H new ATOM 24 N GLY A 2 0.717 2.148 2.629 1.00 0.00 N ATOM 25 CA GLY A 2 2.136 2.294 2.300 1.00 0.00 C ATOM 26 C GLY A 2 2.384 2.835 0.884 1.00 0.00 C ATOM 27 O GLY A 2 1.655 3.706 0.414 1.00 0.00 O ATOM 0 H GLY A 2 0.311 2.997 3.023 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.601 2.964 3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.626 1.326 2.401 1.00 0.00 H new ATOM 31 N ALA A 3 3.446 2.356 0.222 1.00 0.00 N ATOM 32 CA ALA A 3 3.915 2.852 -1.075 1.00 0.00 C ATOM 33 C ALA A 3 3.232 2.123 -2.250 1.00 0.00 C ATOM 34 O ALA A 3 3.614 1.007 -2.603 1.00 0.00 O ATOM 35 CB ALA A 3 5.446 2.749 -1.134 1.00 0.00 C ATOM 0 H ALA A 3 4.016 1.592 0.585 1.00 0.00 H new ATOM 0 HA ALA A 3 3.635 3.901 -1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.799 3.117 -2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.882 3.348 -0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.746 1.708 -1.012 1.00 0.00 H new HETATM 41 N DLE A 4 2.236 2.776 -2.861 1.00 0.00 N HETATM 42 CA DLE A 4 1.440 2.282 -3.988 1.00 0.00 C HETATM 43 CB DLE A 4 2.249 2.391 -5.300 1.00 0.00 C HETATM 44 CG DLE A 4 1.725 1.482 -6.431 1.00 0.00 C HETATM 45 CD1 DLE A 4 0.391 1.978 -7.007 1.00 0.00 C HETATM 46 CD2 DLE A 4 2.763 1.418 -7.560 1.00 0.00 C HETATM 47 C DLE A 4 0.101 3.042 -4.028 1.00 0.00 C HETATM 48 O DLE A 4 -0.028 4.075 -4.688 1.00 0.00 O HETATM 0 HD23 DLE A 4 2.937 2.420 -7.951 1.00 0.00 H new HETATM 0 HD22 DLE A 4 3.698 1.013 -7.172 1.00 0.00 H new HETATM 0 HD21 DLE A 4 2.392 0.776 -8.359 1.00 0.00 H new HETATM 0 HD13 DLE A 4 -0.360 2.001 -6.217 1.00 0.00 H new HETATM 0 HD12 DLE A 4 0.521 2.981 -7.413 1.00 0.00 H new HETATM 0 HD11 DLE A 4 0.064 1.305 -7.800 1.00 0.00 H new HETATM 0 HG DLE A 4 1.558 0.494 -6.002 1.00 0.00 H new HETATM 0 HB3 DLE A 4 2.233 3.426 -5.641 1.00 0.00 H new HETATM 0 HB2 DLE A 4 3.290 2.139 -5.096 1.00 0.00 H new HETATM 0 HA DLE A 4 1.208 1.224 -3.864 1.00 0.00 H new ATOM 60 N ALA A 5 -0.896 2.539 -3.289 1.00 0.00 N ATOM 61 CA ALA A 5 -2.176 3.215 -3.074 1.00 0.00 C ATOM 62 C ALA A 5 -2.789 2.881 -1.703 1.00 0.00 C ATOM 63 O ALA A 5 -2.399 1.914 -1.049 1.00 0.00 O ATOM 64 CB ALA A 5 -3.163 2.916 -4.218 1.00 0.00 C ATOM 0 H ALA A 5 -0.832 1.637 -2.818 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.974 4.286 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.105 3.432 -4.030 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.742 3.262 -5.162 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.342 1.842 -4.273 1.00 0.00 H new HETATM 70 N DVA A 6 -3.773 3.682 -1.282 1.00 0.00 N HETATM 71 CA DVA A 6 -4.506 3.526 -0.023 1.00 0.00 C HETATM 72 CB DVA A 6 -6.011 3.316 -0.303 1.00 0.00 C HETATM 73 CG1 DVA A 6 -6.251 2.253 -1.393 1.00 0.00 C HETATM 74 CG2 DVA A 6 -6.743 2.889 0.980 1.00 0.00 C HETATM 75 C DVA A 6 -4.227 4.749 0.873 1.00 0.00 C HETATM 76 O DVA A 6 -4.488 5.881 0.466 1.00 0.00 O HETATM 0 HG23 DVA A 6 -6.318 1.955 1.348 1.00 0.00 H new HETATM 0 HG22 DVA A 6 -6.629 3.663 1.739 1.00 0.00 H new HETATM 0 HG21 DVA A 6 -7.802 2.746 0.764 1.00 0.00 H new HETATM 0 HG13 DVA A 6 -5.773 2.568 -2.320 1.00 0.00 H new HETATM 0 HG12 DVA A 6 -5.828 1.301 -1.072 1.00 0.00 H new HETATM 0 HG11 DVA A 6 -7.322 2.137 -1.558 1.00 0.00 H new HETATM 0 HB DVA A 6 -6.403 4.269 -0.657 1.00 0.00 H new HETATM 0 HA DVA A 6 -4.166 2.638 0.511 1.00 0.00 H new ATOM 86 N VAL A 7 -3.657 4.535 2.067 1.00 0.00 N ATOM 87 CA VAL A 7 -3.092 5.591 2.923 1.00 0.00 C ATOM 88 C VAL A 7 -1.557 5.425 3.016 1.00 0.00 C ATOM 89 O VAL A 7 -1.070 4.329 3.289 1.00 0.00 O ATOM 90 CB VAL A 7 -3.782 5.614 4.313 1.00 0.00 C ATOM 91 CG1 VAL A 7 -5.315 5.767 4.253 1.00 0.00 C ATOM 92 CG2 VAL A 7 -3.480 4.358 5.134 1.00 0.00 C ATOM 0 H VAL A 7 -3.573 3.604 2.475 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.289 6.564 2.473 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.359 6.498 4.791 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.720 5.774 5.265 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.568 6.703 3.754 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.742 4.933 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.986 4.423 6.097 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.834 3.478 4.597 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.405 4.277 5.293 1.00 0.00 H new HETATM 102 N DVA A 8 -0.775 6.490 2.782 1.00 0.00 N HETATM 103 CA DVA A 8 0.694 6.454 2.838 1.00 0.00 C HETATM 104 CB DVA A 8 1.203 6.960 4.209 1.00 0.00 C HETATM 105 CG1 DVA A 8 0.507 6.302 5.414 1.00 0.00 C HETATM 106 CG2 DVA A 8 2.716 6.707 4.345 1.00 0.00 C HETATM 107 C DVA A 8 1.308 7.260 1.673 1.00 0.00 C HETATM 108 O DVA A 8 1.327 8.489 1.711 1.00 0.00 O HETATM 0 HG23 DVA A 8 2.915 5.638 4.265 1.00 0.00 H new HETATM 0 HG22 DVA A 8 3.246 7.235 3.552 1.00 0.00 H new HETATM 0 HG21 DVA A 8 3.060 7.068 5.314 1.00 0.00 H new HETATM 0 HG13 DVA A 8 -0.563 6.506 5.372 1.00 0.00 H new HETATM 0 HG12 DVA A 8 0.672 5.225 5.386 1.00 0.00 H new HETATM 0 HG11 DVA A 8 0.918 6.708 6.338 1.00 0.00 H new HETATM 0 HB DVA A 8 0.970 8.025 4.226 1.00 0.00 H new HETATM 0 HA DVA A 8 1.017 5.419 2.727 1.00 0.00 H new ATOM 118 N TRP A 9 1.841 6.566 0.659 1.00 0.00 N ATOM 119 CA TRP A 9 2.570 7.124 -0.485 1.00 0.00 C ATOM 120 C TRP A 9 1.952 6.668 -1.822 1.00 0.00 C ATOM 121 O TRP A 9 1.704 5.481 -2.022 1.00 0.00 O ATOM 122 CB TRP A 9 4.067 6.741 -0.396 1.00 0.00 C ATOM 123 CG TRP A 9 5.005 7.839 0.020 1.00 0.00 C ATOM 124 CD1 TRP A 9 4.892 8.583 1.143 1.00 0.00 C ATOM 125 CD2 TRP A 9 6.181 8.354 -0.677 1.00 0.00 C ATOM 126 NE1 TRP A 9 5.903 9.521 1.198 1.00 0.00 N ATOM 127 CE2 TRP A 9 6.728 9.426 0.097 1.00 0.00 C ATOM 128 CE3 TRP A 9 6.839 8.035 -1.893 1.00 0.00 C ATOM 129 CZ2 TRP A 9 7.869 10.142 -0.310 1.00 0.00 C ATOM 130 CZ3 TRP A 9 7.987 8.745 -2.310 1.00 0.00 C ATOM 131 CH2 TRP A 9 8.502 9.796 -1.521 1.00 0.00 C ATOM 0 H TRP A 9 1.771 5.549 0.613 1.00 0.00 H new ATOM 0 HA TRP A 9 2.488 8.210 -0.450 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.169 5.916 0.309 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.385 6.369 -1.370 1.00 0.00 H new ATOM 0 HD1 TRP A 9 4.121 8.461 1.890 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.024 10.196 1.953 1.00 0.00 H new ATOM 0 HE3 TRP A 9 6.456 7.236 -2.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 8.255 10.947 0.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.473 8.482 -3.238 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.380 10.335 -1.845 1.00 0.00 H new HETATM 142 N DLE A 10 1.748 7.608 -2.754 1.00 0.00 N HETATM 143 CA DLE A 10 1.277 7.356 -4.120 1.00 0.00 C HETATM 144 CB DLE A 10 2.251 7.992 -5.143 1.00 0.00 C HETATM 145 CG DLE A 10 3.290 7.021 -5.740 1.00 0.00 C HETATM 146 CD1 DLE A 10 4.040 6.215 -4.668 1.00 0.00 C HETATM 147 CD2 DLE A 10 2.649 6.097 -6.788 1.00 0.00 C HETATM 148 C DLE A 10 -0.163 7.868 -4.294 1.00 0.00 C HETATM 149 O DLE A 10 -0.385 9.074 -4.398 1.00 0.00 O HETATM 0 HD23 DLE A 10 1.855 5.513 -6.322 1.00 0.00 H new HETATM 0 HD22 DLE A 10 2.231 6.698 -7.596 1.00 0.00 H new HETATM 0 HD21 DLE A 10 3.406 5.424 -7.191 1.00 0.00 H new HETATM 0 HD13 DLE A 10 4.568 6.898 -4.002 1.00 0.00 H new HETATM 0 HD12 DLE A 10 3.327 5.625 -4.091 1.00 0.00 H new HETATM 0 HD11 DLE A 10 4.757 5.550 -5.149 1.00 0.00 H new HETATM 0 HG DLE A 10 4.038 7.637 -6.240 1.00 0.00 H new HETATM 0 HB3 DLE A 10 1.669 8.424 -5.957 1.00 0.00 H new HETATM 0 HB2 DLE A 10 2.779 8.813 -4.658 1.00 0.00 H new HETATM 0 HA DLE A 10 1.261 6.282 -4.305 1.00 0.00 H new ATOM 161 N TYR A 11 -1.130 6.944 -4.371 1.00 0.00 N ATOM 162 CA TYR A 11 -2.513 7.213 -4.777 1.00 0.00 C ATOM 163 C TYR A 11 -3.489 7.062 -3.590 1.00 0.00 C ATOM 164 O TYR A 11 -3.670 5.962 -3.074 1.00 0.00 O ATOM 165 CB TYR A 11 -2.880 6.269 -5.943 1.00 0.00 C ATOM 166 CG TYR A 11 -1.876 6.159 -7.091 1.00 0.00 C ATOM 167 CD1 TYR A 11 -1.163 7.295 -7.541 1.00 0.00 C ATOM 168 CD2 TYR A 11 -1.646 4.908 -7.712 1.00 0.00 C ATOM 169 CE1 TYR A 11 -0.264 7.189 -8.623 1.00 0.00 C ATOM 170 CE2 TYR A 11 -0.767 4.810 -8.811 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.072 5.948 -9.261 1.00 0.00 C ATOM 172 OH TYR A 11 0.794 5.845 -10.307 1.00 0.00 O ATOM 0 H TYR A 11 -0.966 5.963 -4.146 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.598 8.246 -5.114 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.037 5.271 -5.534 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.833 6.597 -6.357 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.308 8.248 -7.054 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.146 4.025 -7.343 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.277 8.060 -8.962 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.627 3.861 -9.307 1.00 0.00 H new ATOM 0 HH TYR A 11 0.808 4.920 -10.630 1.00 0.00 H new HETATM 182 N DLE A 12 -4.131 8.157 -3.161 1.00 0.00 N HETATM 183 CA DLE A 12 -5.117 8.187 -2.072 1.00 0.00 C HETATM 184 CB DLE A 12 -6.534 8.445 -2.646 1.00 0.00 C HETATM 185 CG DLE A 12 -7.472 7.218 -2.662 1.00 0.00 C HETATM 186 CD1 DLE A 12 -6.909 6.027 -3.450 1.00 0.00 C HETATM 187 CD2 DLE A 12 -7.851 6.782 -1.239 1.00 0.00 C HETATM 188 C DLE A 12 -4.724 9.246 -1.022 1.00 0.00 C HETATM 189 O DLE A 12 -4.631 10.430 -1.346 1.00 0.00 O HETATM 0 HD23 DLE A 12 -6.949 6.520 -0.686 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -8.362 7.600 -0.732 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -8.512 5.916 -1.287 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.741 6.323 -4.486 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -5.965 5.710 -3.006 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -7.620 5.201 -3.419 1.00 0.00 H new HETATM 0 HG DLE A 12 -8.370 7.546 -3.185 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.006 9.235 -2.063 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -6.433 8.818 -3.665 1.00 0.00 H new HETATM 0 HA DLE A 12 -5.131 7.219 -1.571 1.00 0.00 H new ATOM 201 N TRP A 13 -4.514 8.827 0.234 1.00 0.00 N ATOM 202 CA TRP A 13 -4.205 9.702 1.371 1.00 0.00 C ATOM 203 C TRP A 13 -2.703 9.730 1.716 1.00 0.00 C ATOM 204 O TRP A 13 -1.971 8.772 1.469 1.00 0.00 O ATOM 205 CB TRP A 13 -5.010 9.226 2.587 1.00 0.00 C ATOM 206 CG TRP A 13 -6.505 9.347 2.492 1.00 0.00 C ATOM 207 CD1 TRP A 13 -7.203 10.492 2.661 1.00 0.00 C ATOM 208 CD2 TRP A 13 -7.505 8.309 2.246 1.00 0.00 C ATOM 209 NE1 TRP A 13 -8.557 10.247 2.546 1.00 0.00 N ATOM 210 CE2 TRP A 13 -8.802 8.912 2.302 1.00 0.00 C ATOM 211 CE3 TRP A 13 -7.455 6.917 1.989 1.00 0.00 C ATOM 212 CZ2 TRP A 13 -9.985 8.169 2.127 1.00 0.00 C ATOM 213 CZ3 TRP A 13 -8.634 6.156 1.839 1.00 0.00 C ATOM 214 CH2 TRP A 13 -9.898 6.780 1.903 1.00 0.00 C ATOM 0 H TRP A 13 -4.556 7.841 0.493 1.00 0.00 H new ATOM 0 HA TRP A 13 -4.479 10.720 1.094 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.764 8.180 2.771 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.677 9.790 3.458 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.765 11.459 2.858 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.281 10.960 2.630 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.495 6.428 1.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -10.948 8.657 2.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -8.568 5.091 1.674 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -10.797 6.194 1.781 1.00 0.00 H new HETATM 225 N DLE A 14 -2.269 10.822 2.358 1.00 0.00 N HETATM 226 CA DLE A 14 -0.938 10.989 2.944 1.00 0.00 C HETATM 227 CB DLE A 14 -1.079 11.575 4.365 1.00 0.00 C HETATM 228 CG DLE A 14 -2.003 10.778 5.310 1.00 0.00 C HETATM 229 CD1 DLE A 14 -1.595 9.303 5.438 1.00 0.00 C HETATM 230 CD2 DLE A 14 -1.998 11.433 6.700 1.00 0.00 C HETATM 231 C DLE A 14 -0.052 11.874 2.047 1.00 0.00 C HETATM 232 O DLE A 14 -0.090 13.101 2.152 1.00 0.00 O HETATM 0 HD23 DLE A 14 -0.983 11.434 7.098 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -2.357 12.459 6.620 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -2.650 10.872 7.369 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -1.633 8.828 4.457 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -0.581 9.239 5.833 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -2.281 8.793 6.115 1.00 0.00 H new HETATM 0 HG DLE A 14 -3.003 10.799 4.877 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -0.089 11.637 4.816 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -1.457 12.594 4.286 1.00 0.00 H new HETATM 0 HA DLE A 14 -0.447 10.019 3.016 1.00 0.00 H new HETATM 0 H DLE A 14 -3.098 11.084 2.892 1.00 0.00 H new ATOM 244 N TRP A 15 0.760 11.254 1.180 1.00 0.00 N ATOM 245 CA TRP A 15 1.780 11.923 0.362 1.00 0.00 C ATOM 246 C TRP A 15 1.961 11.260 -1.022 1.00 0.00 C ATOM 247 O TRP A 15 1.404 10.201 -1.311 1.00 0.00 O ATOM 248 CB TRP A 15 3.108 11.954 1.147 1.00 0.00 C ATOM 249 CG TRP A 15 3.050 12.569 2.519 1.00 0.00 C ATOM 250 CD1 TRP A 15 3.128 13.890 2.794 1.00 0.00 C ATOM 251 CD2 TRP A 15 2.806 11.911 3.801 1.00 0.00 C ATOM 252 NE1 TRP A 15 2.961 14.104 4.148 1.00 0.00 N ATOM 253 CE2 TRP A 15 2.743 12.917 4.817 1.00 0.00 C ATOM 254 CE3 TRP A 15 2.607 10.569 4.209 1.00 0.00 C ATOM 255 CZ2 TRP A 15 2.493 12.606 6.168 1.00 0.00 C ATOM 256 CZ3 TRP A 15 2.350 10.246 5.560 1.00 0.00 C ATOM 257 CH2 TRP A 15 2.289 11.260 6.537 1.00 0.00 C ATOM 0 H TRP A 15 0.724 10.247 1.024 1.00 0.00 H new ATOM 0 HA TRP A 15 1.446 12.941 0.162 1.00 0.00 H new ATOM 0 HB2 TRP A 15 3.473 10.932 1.244 1.00 0.00 H new ATOM 0 HB3 TRP A 15 3.843 12.501 0.556 1.00 0.00 H new ATOM 0 HD1 TRP A 15 3.296 14.665 2.061 1.00 0.00 H new ATOM 0 HE1 TRP A 15 2.994 15.020 4.595 1.00 0.00 H new ATOM 0 HE3 TRP A 15 2.653 9.779 3.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.458 13.388 6.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.199 9.216 5.846 1.00 0.00 H new ATOM 0 HH2 TRP A 15 2.086 11.007 7.567 1.00 0.00 H new HETATM 268 CA ETA A 16 3.160 11.364 -3.188 1.00 0.00 C HETATM 269 N ETA A 16 2.768 11.890 -1.884 1.00 0.00 N HETATM 270 CB ETA A 16 4.413 10.485 -3.053 1.00 0.00 C HETATM 271 O ETA A 16 5.488 11.232 -2.516 1.00 0.00 O HETATM 0 HO ETA A 16 5.961 10.691 -1.850 1.00 0.00 H new HETATM 0 HB2 ETA A 16 4.198 9.632 -2.409 1.00 0.00 H new HETATM 0 HB1 ETA A 16 4.691 10.086 -4.029 1.00 0.00 H new HETATM 0 HA2 ETA A 16 2.343 10.782 -3.613 1.00 0.00 H new HETATM 0 HA1 ETA A 16 3.357 12.187 -3.875 1.00 0.00 H new TER 278 ETA A 16 HETATM 279 C QPH B 1 -0.601 -1.091 -2.342 1.00 0.00 C HETATM 280 N QPH B 1 -2.877 -0.864 -1.314 1.00 0.00 N HETATM 281 O QPH B 1 -0.179 -0.008 -1.934 1.00 0.00 O HETATM 282 CA QPH B 1 -2.117 -1.345 -2.466 1.00 0.00 C HETATM 283 CB QPH B 1 -2.669 -0.658 -3.725 1.00 0.00 C HETATM 284 CG QPH B 1 -2.348 -1.372 -5.020 1.00 0.00 C HETATM 285 CZ QPH B 1 -1.693 -2.794 -7.367 1.00 0.00 C HETATM 286 CD1 QPH B 1 -1.101 -1.165 -5.645 1.00 0.00 C HETATM 287 CD2 QPH B 1 -3.278 -2.275 -5.578 1.00 0.00 C HETATM 288 CE1 QPH B 1 -0.770 -1.877 -6.817 1.00 0.00 C HETATM 289 CE2 QPH B 1 -2.949 -2.989 -6.750 1.00 0.00 C HETATM 296 O1 QPH B 1 -4.492 -2.427 -1.415 1.00 0.00 O HETATM 298 CN QPH B 1 -4.053 -1.380 -0.943 1.00 0.00 C HETATM 0 HZ QPH B 1 -1.436 -3.351 -8.268 1.00 0.00 H new HETATM 0 HNA QPH B 1 -4.645 -0.853 -0.194 1.00 0.00 H new HETATM 0 HE2 QPH B 1 -3.664 -3.691 -7.179 1.00 0.00 H new HETATM 0 HE1 QPH B 1 0.196 -1.720 -7.297 1.00 0.00 H new HETATM 0 HD2 QPH B 1 -4.249 -2.421 -5.104 1.00 0.00 H new HETATM 0 HD1 QPH B 1 -0.392 -0.454 -5.222 1.00 0.00 H new HETATM 0 HB3 QPH B 1 -3.751 -0.571 -3.631 1.00 0.00 H new HETATM 0 HB2 QPH B 1 -2.271 0.355 -3.775 1.00 0.00 H new HETATM 0 HA QPH B 1 -2.236 -2.427 -2.523 1.00 0.00 H new HETATM 0 H QPH B 1 -2.491 -0.096 -0.765 1.00 0.00 H new ATOM 302 N GLY B 2 0.214 -2.055 -2.788 1.00 0.00 N ATOM 303 CA GLY B 2 1.662 -1.917 -2.945 1.00 0.00 C ATOM 304 C GLY B 2 2.459 -2.354 -1.707 1.00 0.00 C ATOM 305 O GLY B 2 2.104 -3.333 -1.053 1.00 0.00 O ATOM 0 H GLY B 2 -0.128 -2.978 -3.056 1.00 0.00 H new ATOM 0 HA2 GLY B 2 1.984 -2.509 -3.802 1.00 0.00 H new ATOM 0 HA3 GLY B 2 1.897 -0.877 -3.170 1.00 0.00 H new ATOM 309 N ALA B 3 3.567 -1.660 -1.414 1.00 0.00 N ATOM 310 CA ALA B 3 4.520 -2.015 -0.359 1.00 0.00 C ATOM 311 C ALA B 3 4.133 -1.392 0.998 1.00 0.00 C ATOM 312 O ALA B 3 4.389 -0.212 1.243 1.00 0.00 O ATOM 313 CB ALA B 3 5.936 -1.620 -0.800 1.00 0.00 C ATOM 0 H ALA B 3 3.830 -0.814 -1.919 1.00 0.00 H new ATOM 0 HA ALA B 3 4.494 -3.094 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA B 3 6.647 -1.883 -0.017 1.00 0.00 H new ATOM 0 HB2 ALA B 3 6.193 -2.151 -1.717 1.00 0.00 H new ATOM 0 HB3 ALA B 3 5.975 -0.546 -0.980 1.00 0.00 H new HETATM 319 N DLE B 4 3.536 -2.204 1.881 1.00 0.00 N HETATM 320 CA DLE B 4 3.074 -1.834 3.221 1.00 0.00 C HETATM 321 CB DLE B 4 4.272 -1.744 4.192 1.00 0.00 C HETATM 322 CG DLE B 4 3.983 -0.915 5.461 1.00 0.00 C HETATM 323 CD1 DLE B 4 3.032 -1.638 6.426 1.00 0.00 C HETATM 324 CD2 DLE B 4 5.302 -0.618 6.190 1.00 0.00 C HETATM 325 C DLE B 4 1.992 -2.834 3.672 1.00 0.00 C HETATM 326 O DLE B 4 2.286 -3.851 4.305 1.00 0.00 O HETATM 0 HD23 DLE B 4 5.782 -1.556 6.470 1.00 0.00 H new HETATM 0 HD22 DLE B 4 5.963 -0.055 5.531 1.00 0.00 H new HETATM 0 HD21 DLE B 4 5.098 -0.032 7.086 1.00 0.00 H new HETATM 0 HD13 DLE B 4 2.083 -1.830 5.926 1.00 0.00 H new HETATM 0 HD12 DLE B 4 3.477 -2.584 6.735 1.00 0.00 H new HETATM 0 HD11 DLE B 4 2.860 -1.014 7.303 1.00 0.00 H new HETATM 0 HG DLE B 4 3.499 0.009 5.143 1.00 0.00 H new HETATM 0 HB3 DLE B 4 4.566 -2.752 4.486 1.00 0.00 H new HETATM 0 HB2 DLE B 4 5.121 -1.305 3.668 1.00 0.00 H new HETATM 0 HA DLE B 4 2.618 -0.844 3.213 1.00 0.00 H new ATOM 338 N ALA B 5 0.732 -2.556 3.317 1.00 0.00 N ATOM 339 CA ALA B 5 -0.394 -3.470 3.511 1.00 0.00 C ATOM 340 C ALA B 5 -1.474 -3.304 2.427 1.00 0.00 C ATOM 341 O ALA B 5 -1.512 -2.302 1.713 1.00 0.00 O ATOM 342 CB ALA B 5 -0.991 -3.328 4.923 1.00 0.00 C ATOM 0 H ALA B 5 0.464 -1.674 2.880 1.00 0.00 H new ATOM 0 HA ALA B 5 -0.001 -4.482 3.413 1.00 0.00 H new ATOM 0 HB1 ALA B 5 -1.826 -4.020 5.036 1.00 0.00 H new ATOM 0 HB2 ALA B 5 -0.227 -3.556 5.666 1.00 0.00 H new ATOM 0 HB3 ALA B 5 -1.344 -2.307 5.068 1.00 0.00 H new HETATM 348 N DVA B 6 -2.369 -4.292 2.325 1.00 0.00 N HETATM 349 CA DVA B 6 -3.489 -4.319 1.381 1.00 0.00 C HETATM 350 CB DVA B 6 -4.830 -4.392 2.145 1.00 0.00 C HETATM 351 CG1 DVA B 6 -4.899 -3.359 3.287 1.00 0.00 C HETATM 352 CG2 DVA B 6 -6.009 -4.155 1.187 1.00 0.00 C HETATM 353 C DVA B 6 -3.290 -5.495 0.405 1.00 0.00 C HETATM 354 O DVA B 6 -3.182 -6.642 0.837 1.00 0.00 O HETATM 0 HG23 DVA B 6 -5.915 -3.170 0.731 1.00 0.00 H new HETATM 0 HG22 DVA B 6 -6.004 -4.917 0.408 1.00 0.00 H new HETATM 0 HG21 DVA B 6 -6.946 -4.210 1.742 1.00 0.00 H new HETATM 0 HG13 DVA B 6 -4.092 -3.546 3.996 1.00 0.00 H new HETATM 0 HG12 DVA B 6 -4.795 -2.355 2.876 1.00 0.00 H new HETATM 0 HG11 DVA B 6 -5.858 -3.445 3.798 1.00 0.00 H new HETATM 0 HB DVA B 6 -4.895 -5.391 2.577 1.00 0.00 H new HETATM 0 HA DVA B 6 -3.519 -3.401 0.795 1.00 0.00 H new ATOM 364 N VAL B 7 -3.194 -5.215 -0.903 1.00 0.00 N ATOM 365 CA VAL B 7 -2.749 -6.171 -1.930 1.00 0.00 C ATOM 366 C VAL B 7 -1.391 -5.717 -2.515 1.00 0.00 C ATOM 367 O VAL B 7 -1.239 -4.558 -2.897 1.00 0.00 O ATOM 368 CB VAL B 7 -3.838 -6.370 -3.018 1.00 0.00 C ATOM 369 CG1 VAL B 7 -5.208 -6.811 -2.465 1.00 0.00 C ATOM 370 CG2 VAL B 7 -4.067 -5.106 -3.852 1.00 0.00 C ATOM 0 H VAL B 7 -3.428 -4.299 -1.285 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.598 -7.149 -1.472 1.00 0.00 H new ATOM 0 HB VAL B 7 -3.434 -7.171 -3.636 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -5.912 -6.928 -3.289 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -5.100 -7.761 -1.942 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -5.581 -6.056 -1.773 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -4.838 -5.297 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -4.387 -4.293 -3.200 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -3.139 -4.827 -4.352 1.00 0.00 H new HETATM 380 N DVA B 8 -0.387 -6.605 -2.585 1.00 0.00 N HETATM 381 CA DVA B 8 0.947 -6.291 -3.117 1.00 0.00 C HETATM 382 CB DVA B 8 1.066 -6.734 -4.595 1.00 0.00 C HETATM 383 CG1 DVA B 8 -0.098 -6.261 -5.483 1.00 0.00 C HETATM 384 CG2 DVA B 8 2.373 -6.202 -5.210 1.00 0.00 C HETATM 385 C DVA B 8 2.050 -6.927 -2.244 1.00 0.00 C HETATM 386 O DVA B 8 2.291 -8.130 -2.325 1.00 0.00 O HETATM 0 HG23 DVA B 8 2.380 -5.113 -5.164 1.00 0.00 H new HETATM 0 HG22 DVA B 8 3.224 -6.594 -4.652 1.00 0.00 H new HETATM 0 HG21 DVA B 8 2.442 -6.522 -6.250 1.00 0.00 H new HETATM 0 HG13 DVA B 8 -1.035 -6.665 -5.100 1.00 0.00 H new HETATM 0 HG12 DVA B 8 -0.142 -5.172 -5.475 1.00 0.00 H new HETATM 0 HG11 DVA B 8 0.058 -6.611 -6.504 1.00 0.00 H new HETATM 0 HB DVA B 8 1.048 -7.824 -4.570 1.00 0.00 H new HETATM 0 HA DVA B 8 1.085 -5.210 -3.084 1.00 0.00 H new ATOM 396 N TRP B 9 2.743 -6.111 -1.438 1.00 0.00 N ATOM 397 CA TRP B 9 3.899 -6.482 -0.614 1.00 0.00 C ATOM 398 C TRP B 9 3.676 -6.110 0.865 1.00 0.00 C ATOM 399 O TRP B 9 3.286 -4.986 1.174 1.00 0.00 O ATOM 400 CB TRP B 9 5.181 -5.823 -1.175 1.00 0.00 C ATOM 401 CG TRP B 9 6.123 -6.734 -1.911 1.00 0.00 C ATOM 402 CD1 TRP B 9 5.794 -7.523 -2.958 1.00 0.00 C ATOM 403 CD2 TRP B 9 7.538 -6.992 -1.654 1.00 0.00 C ATOM 404 NE1 TRP B 9 6.890 -8.251 -3.372 1.00 0.00 N ATOM 405 CE2 TRP B 9 7.996 -7.965 -2.599 1.00 0.00 C ATOM 406 CE3 TRP B 9 8.483 -6.514 -0.710 1.00 0.00 C ATOM 407 CZ2 TRP B 9 9.322 -8.436 -2.611 1.00 0.00 C ATOM 408 CZ3 TRP B 9 9.818 -6.979 -0.715 1.00 0.00 C ATOM 409 CH2 TRP B 9 10.238 -7.936 -1.663 1.00 0.00 C ATOM 0 H TRP B 9 2.499 -5.125 -1.339 1.00 0.00 H new ATOM 0 HA TRP B 9 4.021 -7.564 -0.656 1.00 0.00 H new ATOM 0 HB2 TRP B 9 4.887 -5.017 -1.848 1.00 0.00 H new ATOM 0 HB3 TRP B 9 5.722 -5.365 -0.347 1.00 0.00 H new ATOM 0 HD1 TRP B 9 4.813 -7.576 -3.406 1.00 0.00 H new ATOM 0 HE1 TRP B 9 6.883 -8.913 -4.148 1.00 0.00 H new ATOM 0 HE3 TRP B 9 8.178 -5.783 0.024 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 9.634 -9.172 -3.338 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 10.521 -6.599 0.012 1.00 0.00 H new ATOM 0 HH2 TRP B 9 11.260 -8.285 -1.662 1.00 0.00 H new HETATM 420 N DLE B 10 3.973 -7.041 1.782 1.00 0.00 N HETATM 421 CA DLE B 10 3.936 -6.839 3.235 1.00 0.00 C HETATM 422 CB DLE B 10 5.293 -7.244 3.861 1.00 0.00 C HETATM 423 CG DLE B 10 6.264 -6.072 4.117 1.00 0.00 C HETATM 424 CD1 DLE B 10 6.454 -5.174 2.885 1.00 0.00 C HETATM 425 CD2 DLE B 10 5.837 -5.255 5.347 1.00 0.00 C HETATM 426 C DLE B 10 2.757 -7.610 3.853 1.00 0.00 C HETATM 427 O DLE B 10 2.816 -8.833 3.985 1.00 0.00 O HETATM 0 HD23 DLE B 10 4.838 -4.850 5.186 1.00 0.00 H new HETATM 0 HD22 DLE B 10 5.830 -5.899 6.227 1.00 0.00 H new HETATM 0 HD21 DLE B 10 6.540 -4.437 5.502 1.00 0.00 H new HETATM 0 HD13 DLE B 10 6.857 -5.765 2.063 1.00 0.00 H new HETATM 0 HD12 DLE B 10 5.493 -4.751 2.591 1.00 0.00 H new HETATM 0 HD11 DLE B 10 7.147 -4.368 3.126 1.00 0.00 H new HETATM 0 HG DLE B 10 7.238 -6.515 4.325 1.00 0.00 H new HETATM 0 HB3 DLE B 10 5.104 -7.753 4.806 1.00 0.00 H new HETATM 0 HB2 DLE B 10 5.780 -7.964 3.203 1.00 0.00 H new HETATM 0 HA DLE B 10 3.777 -5.782 3.451 1.00 0.00 H new ATOM 439 N TYR B 11 1.711 -6.886 4.273 1.00 0.00 N ATOM 440 CA TYR B 11 0.615 -7.401 5.100 1.00 0.00 C ATOM 441 C TYR B 11 -0.705 -7.478 4.303 1.00 0.00 C ATOM 442 O TYR B 11 -1.252 -6.451 3.911 1.00 0.00 O ATOM 443 CB TYR B 11 0.477 -6.508 6.351 1.00 0.00 C ATOM 444 CG TYR B 11 1.760 -6.171 7.110 1.00 0.00 C ATOM 445 CD1 TYR B 11 2.784 -7.134 7.266 1.00 0.00 C ATOM 446 CD2 TYR B 11 1.937 -4.879 7.662 1.00 0.00 C ATOM 447 CE1 TYR B 11 3.950 -6.823 7.996 1.00 0.00 C ATOM 448 CE2 TYR B 11 3.092 -4.580 8.416 1.00 0.00 C ATOM 449 CZ TYR B 11 4.100 -5.548 8.577 1.00 0.00 C ATOM 450 OH TYR B 11 5.223 -5.248 9.285 1.00 0.00 O ATOM 0 H TYR B 11 1.602 -5.899 4.040 1.00 0.00 H new ATOM 0 HA TYR B 11 0.843 -8.420 5.412 1.00 0.00 H new ATOM 0 HB2 TYR B 11 0.007 -5.572 6.049 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -0.207 -6.999 7.043 1.00 0.00 H new ATOM 0 HD1 TYR B 11 2.672 -8.113 6.824 1.00 0.00 H new ATOM 0 HD2 TYR B 11 1.185 -4.120 7.505 1.00 0.00 H new ATOM 0 HE1 TYR B 11 4.729 -7.563 8.110 1.00 0.00 H new ATOM 0 HE2 TYR B 11 3.202 -3.606 8.870 1.00 0.00 H new ATOM 0 HH TYR B 11 5.165 -4.327 9.616 1.00 0.00 H new HETATM 460 N DLE B 12 -1.230 -8.689 4.072 1.00 0.00 N HETATM 461 CA DLE B 12 -2.493 -8.943 3.365 1.00 0.00 C HETATM 462 CB DLE B 12 -3.568 -9.447 4.362 1.00 0.00 C HETATM 463 CG DLE B 12 -4.665 -8.423 4.724 1.00 0.00 C HETATM 464 CD1 DLE B 12 -4.114 -7.121 5.323 1.00 0.00 C HETATM 465 CD2 DLE B 12 -5.564 -8.113 3.518 1.00 0.00 C HETATM 466 C DLE B 12 -2.271 -9.940 2.210 1.00 0.00 C HETATM 467 O DLE B 12 -1.853 -11.073 2.448 1.00 0.00 O HETATM 0 HD23 DLE B 12 -4.960 -7.700 2.710 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -6.046 -9.030 3.178 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -6.325 -7.389 3.808 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -3.563 -7.345 6.236 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -3.447 -6.644 4.605 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -4.940 -6.448 5.553 1.00 0.00 H new HETATM 0 HG DLE B 12 -5.262 -8.900 5.501 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -4.045 -10.331 3.940 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -3.070 -9.761 5.279 1.00 0.00 H new HETATM 0 HA DLE B 12 -2.854 -8.012 2.928 1.00 0.00 H new ATOM 479 N TRP B 13 -2.567 -9.530 0.969 1.00 0.00 N ATOM 480 CA TRP B 13 -2.486 -10.366 -0.234 1.00 0.00 C ATOM 481 C TRP B 13 -1.204 -10.118 -1.052 1.00 0.00 C ATOM 482 O TRP B 13 -0.628 -9.030 -1.027 1.00 0.00 O ATOM 483 CB TRP B 13 -3.720 -10.092 -1.104 1.00 0.00 C ATOM 484 CG TRP B 13 -5.050 -10.493 -0.529 1.00 0.00 C ATOM 485 CD1 TRP B 13 -5.532 -11.756 -0.497 1.00 0.00 C ATOM 486 CD2 TRP B 13 -6.092 -9.659 0.064 1.00 0.00 C ATOM 487 NE1 TRP B 13 -6.794 -11.771 0.062 1.00 0.00 N ATOM 488 CE2 TRP B 13 -7.196 -10.500 0.416 1.00 0.00 C ATOM 489 CE3 TRP B 13 -6.228 -8.275 0.336 1.00 0.00 C ATOM 490 CZ2 TRP B 13 -8.376 -9.991 0.993 1.00 0.00 C ATOM 491 CZ3 TRP B 13 -7.416 -7.749 0.887 1.00 0.00 C ATOM 492 CH2 TRP B 13 -8.487 -8.604 1.220 1.00 0.00 C ATOM 0 H TRP B 13 -2.878 -8.579 0.770 1.00 0.00 H new ATOM 0 HA TRP B 13 -2.455 -11.408 0.084 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -3.752 -9.025 -1.324 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -3.589 -10.610 -2.054 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -5.005 -12.627 -0.857 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -7.356 -12.612 0.196 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -5.406 -7.609 0.117 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -9.185 -10.655 1.258 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -7.505 -6.686 1.055 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -9.391 -8.197 1.648 1.00 0.00 H new HETATM 503 N DLE B 14 -0.803 -11.127 -1.836 1.00 0.00 N HETATM 504 CA DLE B 14 0.269 -11.056 -2.831 1.00 0.00 C HETATM 505 CB DLE B 14 -0.214 -11.704 -4.146 1.00 0.00 C HETATM 506 CG DLE B 14 -1.531 -11.129 -4.710 1.00 0.00 C HETATM 507 CD1 DLE B 14 -1.477 -9.608 -4.916 1.00 0.00 C HETATM 508 CD2 DLE B 14 -1.856 -11.816 -6.045 1.00 0.00 C HETATM 509 C DLE B 14 1.552 -11.726 -2.302 1.00 0.00 C HETATM 510 O DLE B 14 1.716 -12.939 -2.428 1.00 0.00 O HETATM 0 HD23 DLE B 14 -1.047 -11.636 -6.753 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -1.966 -12.889 -5.885 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -2.786 -11.412 -6.445 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -1.282 -9.118 -3.962 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -0.680 -9.364 -5.618 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -2.430 -9.261 -5.314 1.00 0.00 H new HETATM 0 HG DLE B 14 -2.311 -11.326 -3.975 1.00 0.00 H new HETATM 0 HB3 DLE B 14 0.567 -11.590 -4.898 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -0.343 -12.774 -3.981 1.00 0.00 H new HETATM 0 HA DLE B 14 0.514 -10.013 -3.028 1.00 0.00 H new HETATM 0 H DLE B 14 -1.695 -11.559 -2.077 1.00 0.00 H new ATOM 522 N TRP B 15 2.468 -10.934 -1.728 1.00 0.00 N ATOM 523 CA TRP B 15 3.807 -11.368 -1.311 1.00 0.00 C ATOM 524 C TRP B 15 4.301 -10.639 -0.042 1.00 0.00 C ATOM 525 O TRP B 15 3.678 -9.696 0.448 1.00 0.00 O ATOM 526 CB TRP B 15 4.785 -11.171 -2.488 1.00 0.00 C ATOM 527 CG TRP B 15 4.400 -11.829 -3.785 1.00 0.00 C ATOM 528 CD1 TRP B 15 4.635 -13.120 -4.113 1.00 0.00 C ATOM 529 CD2 TRP B 15 3.630 -11.273 -4.894 1.00 0.00 C ATOM 530 NE1 TRP B 15 4.078 -13.405 -5.344 1.00 0.00 N ATOM 531 CE2 TRP B 15 3.431 -12.304 -5.866 1.00 0.00 C ATOM 532 CE3 TRP B 15 3.056 -10.007 -5.171 1.00 0.00 C ATOM 533 CZ2 TRP B 15 2.698 -12.090 -7.050 1.00 0.00 C ATOM 534 CZ3 TRP B 15 2.314 -9.783 -6.352 1.00 0.00 C ATOM 535 CH2 TRP B 15 2.132 -10.821 -7.288 1.00 0.00 C ATOM 0 H TRP B 15 2.293 -9.948 -1.536 1.00 0.00 H new ATOM 0 HA TRP B 15 3.758 -12.424 -1.045 1.00 0.00 H new ATOM 0 HB2 TRP B 15 4.897 -10.101 -2.666 1.00 0.00 H new ATOM 0 HB3 TRP B 15 5.763 -11.548 -2.189 1.00 0.00 H new ATOM 0 HD1 TRP B 15 5.179 -13.825 -3.502 1.00 0.00 H new ATOM 0 HE1 TRP B 15 4.137 -14.312 -5.807 1.00 0.00 H new ATOM 0 HE3 TRP B 15 3.188 -9.199 -4.467 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 2.571 -12.888 -7.766 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 1.883 -8.810 -6.539 1.00 0.00 H new ATOM 0 HH2 TRP B 15 1.560 -10.644 -8.187 1.00 0.00 H new HETATM 546 CA ETA B 16 6.139 -10.441 1.608 1.00 0.00 C HETATM 547 N ETA B 16 5.450 -11.075 0.488 1.00 0.00 N HETATM 548 CB ETA B 16 7.086 -9.343 1.100 1.00 0.00 C HETATM 549 O ETA B 16 8.048 -9.889 0.216 1.00 0.00 O HETATM 0 HO ETA B 16 8.123 -9.320 -0.578 1.00 0.00 H new HETATM 0 HB2 ETA B 16 6.514 -8.568 0.591 1.00 0.00 H new HETATM 0 HB1 ETA B 16 7.587 -8.867 1.943 1.00 0.00 H new HETATM 0 HA2 ETA B 16 5.410 -10.012 2.296 1.00 0.00 H new HETATM 0 HA1 ETA B 16 6.704 -11.188 2.166 1.00 0.00 H new TER 556 ETA B 16 CONECT 1 3 4 24 CONECT 2 4 12 20 CONECT 3 1 CONECT 4 1 2 5 13 CONECT 5 4 6 15 16 CONECT 6 5 8 9 CONECT 7 10 11 14 CONECT 8 6 10 17 CONECT 9 6 11 19 CONECT 10 7 8 21 CONECT 11 7 9 22 CONECT 12 2 CONECT 13 4 CONECT 14 7 CONECT 15 5 CONECT 16 5 CONECT 17 8 CONECT 18 20 CONECT 19 9 CONECT 20 2 18 23 CONECT 21 10 CONECT 22 11 CONECT 23 20 CONECT 24 1 CONECT 33 41 CONECT 41 33 42 49 CONECT 42 41 43 47 50 CONECT 43 42 44 51 52 CONECT 44 43 45 46 53 CONECT 45 44 54 55 56 CONECT 46 44 57 58 59 CONECT 47 42 48 60 CONECT 48 47 CONECT 49 41 CONECT 50 42 CONECT 51 43 CONECT 52 43 CONECT 53 44 CONECT 54 45 CONECT 55 45 CONECT 56 45 CONECT 57 46 CONECT 58 46 CONECT 59 46 CONECT 60 47 CONECT 62 70 CONECT 70 62 71 77 CONECT 71 70 72 75 78 CONECT 72 71 73 74 79 CONECT 73 72 80 81 82 CONECT 74 72 83 84 85 CONECT 75 71 76 86 CONECT 76 75 CONECT 77 70 CONECT 78 71 CONECT 79 72 CONECT 80 73 CONECT 81 73 CONECT 82 73 CONECT 83 74 CONECT 84 74 CONECT 85 74 CONECT 86 75 CONECT 88 102 CONECT 102 88 103 109 CONECT 103 102 104 107 110 CONECT 104 103 105 106 111 CONECT 105 104 112 113 114 CONECT 106 104 115 116 117 CONECT 107 103 108 118 CONECT 108 107 CONECT 109 102 CONECT 110 103 CONECT 111 104 CONECT 112 105 CONECT 113 105 CONECT 114 105 CONECT 115 106 CONECT 116 106 CONECT 117 106 CONECT 118 107 CONECT 120 142 CONECT 142 120 143 150 CONECT 143 142 144 148 151 CONECT 144 143 145 152 153 CONECT 145 144 146 147 154 CONECT 146 145 155 156 157 CONECT 147 145 158 159 160 CONECT 148 143 149 161 CONECT 149 148 CONECT 150 142 CONECT 151 143 CONECT 152 144 CONECT 153 144 CONECT 154 145 CONECT 155 146 CONECT 156 146 CONECT 157 146 CONECT 158 147 CONECT 159 147 CONECT 160 147 CONECT 161 148 CONECT 163 182 CONECT 182 163 183 190 CONECT 183 182 184 188 191 CONECT 184 183 185 192 193 CONECT 185 184 186 187 194 CONECT 186 185 195 196 197 CONECT 187 185 198 199 200 CONECT 188 183 189 201 CONECT 189 188 CONECT 190 182 CONECT 191 183 CONECT 192 184 CONECT 193 184 CONECT 194 185 CONECT 195 186 CONECT 196 186 CONECT 197 186 CONECT 198 187 CONECT 199 187 CONECT 200 187 CONECT 201 188 CONECT 203 225 CONECT 225 203 226 233 CONECT 226 225 227 231 234 CONECT 227 226 228 235 236 CONECT 228 227 229 230 237 CONECT 229 228 238 239 240 CONECT 230 228 241 242 243 CONECT 231 226 232 244 CONECT 232 231 CONECT 233 225 CONECT 234 226 CONECT 235 227 CONECT 236 227 CONECT 237 228 CONECT 238 229 CONECT 239 229 CONECT 240 229 CONECT 241 230 CONECT 242 230 CONECT 243 230 CONECT 244 231 CONECT 246 269 CONECT 268 269 270 272 273 CONECT 269 246 268 274 CONECT 270 268 271 275 276 CONECT 271 270 277 CONECT 272 268 CONECT 273 268 CONECT 274 269 CONECT 275 270 CONECT 276 270 CONECT 277 271 CONECT 279 281 282 302 CONECT 280 282 290 298 CONECT 281 279 CONECT 282 279 280 283 291 CONECT 283 282 284 293 294 CONECT 284 283 286 287 CONECT 285 288 289 292 CONECT 286 284 288 295 CONECT 287 284 289 297 CONECT 288 285 286 299 CONECT 289 285 287 300 CONECT 290 280 CONECT 291 282 CONECT 292 285 CONECT 293 283 CONECT 294 283 CONECT 295 286 CONECT 296 298 CONECT 297 287 CONECT 298 280 296 301 CONECT 299 288 CONECT 300 289 CONECT 301 298 CONECT 302 279 CONECT 311 319 CONECT 319 311 320 327 CONECT 320 319 321 325 328 CONECT 321 320 322 329 330 CONECT 322 321 323 324 331 CONECT 323 322 332 333 334 CONECT 324 322 335 336 337 CONECT 325 320 326 338 CONECT 326 325 CONECT 327 319 CONECT 328 320 CONECT 329 321 CONECT 330 321 CONECT 331 322 CONECT 332 323 CONECT 333 323 CONECT 334 323 CONECT 335 324 CONECT 336 324 CONECT 337 324 CONECT 338 325 CONECT 340 348 CONECT 348 340 349 355 CONECT 349 348 350 353 356 CONECT 350 349 351 352 357 CONECT 351 350 358 359 360 CONECT 352 350 361 362 363 CONECT 353 349 354 364 CONECT 354 353 CONECT 355 348 CONECT 356 349 CONECT 357 350 CONECT 358 351 CONECT 359 351 CONECT 360 351 CONECT 361 352 CONECT 362 352 CONECT 363 352 CONECT 364 353 CONECT 366 380 CONECT 380 366 381 387 CONECT 381 380 382 385 388 CONECT 382 381 383 384 389 CONECT 383 382 390 391 392 CONECT 384 382 393 394 395 CONECT 385 381 386 396 CONECT 386 385 CONECT 387 380 CONECT 388 381 CONECT 389 382 CONECT 390 383 CONECT 391 383 CONECT 392 383 CONECT 393 384 CONECT 394 384 CONECT 395 384 CONECT 396 385 CONECT 398 420 CONECT 420 398 421 428 CONECT 421 420 422 426 429 CONECT 422 421 423 430 431 CONECT 423 422 424 425 432 CONECT 424 423 433 434 435 CONECT 425 423 436 437 438 CONECT 426 421 427 439 CONECT 427 426 CONECT 428 420 CONECT 429 421 CONECT 430 422 CONECT 431 422 CONECT 432 423 CONECT 433 424 CONECT 434 424 CONECT 435 424 CONECT 436 425 CONECT 437 425 CONECT 438 425 CONECT 439 426 CONECT 441 460 CONECT 460 441 461 468 CONECT 461 460 462 466 469 CONECT 462 461 463 470 471 CONECT 463 462 464 465 472 CONECT 464 463 473 474 475 CONECT 465 463 476 477 478 CONECT 466 461 467 479 CONECT 467 466 CONECT 468 460 CONECT 469 461 CONECT 470 462 CONECT 471 462 CONECT 472 463 CONECT 473 464 CONECT 474 464 CONECT 475 464 CONECT 476 465 CONECT 477 465 CONECT 478 465 CONECT 479 466 CONECT 481 503 CONECT 503 481 504 511 CONECT 504 503 505 509 512 CONECT 505 504 506 513 514 CONECT 506 505 507 508 515 CONECT 507 506 516 517 518 CONECT 508 506 519 520 521 CONECT 509 504 510 522 CONECT 510 509 CONECT 511 503 CONECT 512 504 CONECT 513 505 CONECT 514 505 CONECT 515 506 CONECT 516 507 CONECT 517 507 CONECT 518 507 CONECT 519 508 CONECT 520 508 CONECT 521 508 CONECT 522 509 CONECT 524 547 CONECT 546 547 548 550 551 CONECT 547 524 546 552 CONECT 548 546 549 553 554 CONECT 549 548 555 CONECT 550 546 CONECT 551 546 CONECT 552 547 CONECT 553 548 CONECT 554 548 CONECT 555 549 END