USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 hydrogens (34 hets) HEADER DE NOVO PROTEIN 05-JUL-04 1VL3 TITLE DESIGN OF NEW MIMOCHROMES WITH UNIQUE TOPOLOGY COMPND MOL_ID: 1; COMPND 2 MOLECULE: GLU-SER-GLN-LEU-HIS-SER-ASN-LYS-ARG; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. KEYWDS ALPHA-HELIX, DESIGN, MINIATURIZED METALLOPROTEINS, DE NOVO PROTEIN EXPDTA SOLUTION NMR AUTHOR A.LOMBARDI,F.NASTRI,D.MARASCO,O.MAGLIO,G.DE SANCTIS,F.SINIBALDI, AUTHOR 2 R.SANTUCCI,M.COLETTA,V.PAVONE REVDAT 3 31-AUG-11 1VL3 1 HETATM VERSN REVDAT 2 24-FEB-09 1VL3 1 VERSN REVDAT 1 20-JUL-04 1VL3 0 SPRSDE 20-JUL-04 1VL3 1L1B JRNL AUTH A.LOMBARDI,F.NASTRI,D.MARASCO,O.MAGLIO,G.DE SANCTIS, JRNL AUTH 2 F.SINIBALDI,R.SANTUCCI,M.COLETTA,V.PAVONE JRNL TITL DESIGN OF A NEW MIMOCHROME WITH UNIQUE TOPOLOGY. JRNL REF CHEMISTRY V. 9 5643 2003 JRNL REFN ISSN 0947-6539 JRNL PMID 14639648 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER REMARK 3 AUTHORS : MSI REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON A TOTAL OF REMARK 3 250 NOE-DERIVED DISTANCE RESTRAINTS REMARK 4 REMARK 4 1VL3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JUL-04. REMARK 100 THE RCSB ID CODE IS RCSB001969. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 5.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM CO(III)-MIMOCHROME IV 70% REMARK 210 H2O, 30% CF3CD2OD REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE, DISCOVER REMARK 210 METHOD USED : MOLECULAR DYNAMIC SIMULATION FOR REMARK 210 400 PS 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: DIMERIC 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 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 HH12 ARG A 9 OE2 GLU B 1 1.54 REMARK 500 HH22 ARG A 9 OE1 GLU B 1 1.55 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 ARG A 9 CZ ARG A 9 NH1 0.095 REMARK 500 ARG A 9 CZ ARG A 9 NH2 0.094 REMARK 500 ARG B 9 CZ ARG B 9 NH1 0.095 REMARK 500 ARG B 9 CZ ARG B 9 NH2 0.092 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES 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,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) 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 ATM2 ATM3 REMARK 500 ARG B 9 NE - CZ - NH1 ANGL. DEV. = 4.8 DEGREES REMARK 500 ARG B 9 NE - CZ - NH2 ANGL. DEV. = -5.4 DEGREES 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 SER A 2 -64.68 -25.72 REMARK 500 LYS A 8 -69.04 61.99 REMARK 500 SER B 2 -53.81 -25.46 REMARK 500 SER B 6 -23.92 -38.70 REMARK 500 LYS B 8 -48.90 13.05 REMARK 500 REMARK 500 REMARK: NULL REMARK 610 REMARK 610 MISSING HETEROATOM REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 610 I=INSERTION CODE): REMARK 610 M RES C SSEQI REMARK 610 DEU B 19 REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 DEU B 19 CO REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HIS A 5 NE2 REMARK 620 2 DEU B 19 NA 93.0 REMARK 620 3 DEU B 19 NB 89.6 89.7 REMARK 620 4 DEU B 19 NC 89.2 177.7 89.8 REMARK 620 5 DEU B 19 ND 89.4 90.7 179.0 89.8 REMARK 620 6 HIS B 5 NE2 178.0 88.3 88.9 89.5 92.1 REMARK 620 N 1 2 3 4 5 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE DEU B 19 DBREF 1VL3 A 0 10 PDB 1VL3 1VL3 0 10 DBREF 1VL3 B 0 10 PDB 1VL3 1VL3 0 10 SEQRES 1 A 11 ACE GLU SER GLN LEU HIS SER ASN LYS ARG NH2 SEQRES 1 B 11 ACE GLU SER GLN LEU HIS SER ASN LYS ARG NH2 HET ACE A 0 6 HET NH2 A 10 3 HET ACE B 0 6 HET NH2 B 10 3 HET DEU B 19 61 HETNAM ACE ACETYL GROUP HETNAM NH2 AMINO GROUP HETNAM DEU CO(III)-(DEUTEROPORPHYRIN IX) FORMUL 1 ACE 2(C2 H4 O) FORMUL 1 NH2 2(H2 N) FORMUL 3 DEU C30 H28 CO N4 O4 5+ HELIX 1 1 GLU A 1 LYS A 8 1 8 HELIX 2 2 GLU B 1 SER B 6 1 6 LINK NZ LYS A 8 CGA DEU B 19 1555 1555 1.35 LINK NZ LYS B 8 CGD DEU B 19 1555 1555 1.33 LINK NE2 HIS A 5 CO DEU B 19 1555 1555 2.05 LINK NE2 HIS B 5 CO DEU B 19 1555 1555 2.04 LINK C ACE A 0 N GLU A 1 1555 1555 1.33 LINK C ARG A 9 N NH2 A 10 1555 1555 1.33 LINK C ACE B 0 N GLU B 1 1555 1555 1.32 LINK C ARG B 9 N NH2 B 10 1555 1555 1.33 SITE *** AC1 8 GLU A 1 HIS A 5 ASN A 7 LYS A 8 SITE *** AC1 8 ARG A 9 GLU B 1 HIS B 5 LYS B 8 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 5 HIS HE2 : A 5 HIS NE2 : B 19 DEUCO :(H bumps) USER MOD NoAdj-H: A 8 LYS HZ1 : A 8 LYS NZ : B 19 DEU CGA :(NH2R) USER MOD NoAdj-H: A 8 LYS HZ2 : A 8 LYS NZ : B 19 DEU CGA :(NH2R) USER MOD NoAdj-H: B 5 HIS HE2 : B 5 HIS NE2 : B 19 DEUCO :(H bumps) USER MOD NoAdj-H: B 8 LYS HZ1 : B 8 LYS NZ : B 19 DEU CGD :(NH2R) USER MOD NoAdj-H: B 8 LYS HZ2 : B 8 LYS NZ : B 19 DEU CGD :(NH2R) USER MOD NoAdj-H: B 19 DEU H2C : B 19 DEU C2C : B 19 DEU CMC :(H bumps) USER MOD NoAdj-H: B 19 DEU H2B : B 19 DEU C2B : B 19 DEU CMB :(H bumps) USER MOD Single : A 2 SER OG : rot -58:sc= 1.09 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 73:sc= 1.27 USER MOD Single : A 7 ASN : amide:sc= -0.484 K(o=-0.48,f=-1.4) USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0182) USER MOD Single : B 2 SER OG : rot 180:sc= 0.0138 USER MOD Single : B 3 GLN : amide:sc= 1.16 K(o=1.2,f=-0.083) USER MOD Single : B 6 SER OG : rot -32:sc= 0.32 USER MOD Single : B 7 ASN : amide:sc= 0.735 K(o=0.74,f=-10!) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.577 2.244 0.441 1.00 0.00 C HETATM 2 O ACE A 0 6.334 3.251 -0.218 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.407 1.119 -0.054 1.00 0.00 C HETATM 0 H1 ACE A 0 8.269 0.988 0.600 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.814 0.205 -0.060 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.749 1.337 -1.066 1.00 0.00 H new ATOM 7 N GLU A 1 6.113 1.992 1.656 1.00 0.00 N ATOM 8 CA GLU A 1 4.707 2.169 1.993 1.00 0.00 C ATOM 9 C GLU A 1 4.073 3.525 1.837 1.00 0.00 C ATOM 10 O GLU A 1 2.876 3.651 1.603 1.00 0.00 O ATOM 11 CB GLU A 1 4.497 1.473 3.327 1.00 0.00 C ATOM 12 CG GLU A 1 4.320 -0.048 3.162 1.00 0.00 C ATOM 13 CD GLU A 1 5.493 -0.777 2.538 1.00 0.00 C ATOM 14 OE1 GLU A 1 6.625 -0.413 2.865 1.00 0.00 O ATOM 15 OE2 GLU A 1 5.271 -1.720 1.778 1.00 0.00 O ATOM 0 H GLU A 1 6.692 1.663 2.428 1.00 0.00 H new ATOM 0 HA GLU A 1 4.117 1.702 1.204 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.349 1.670 3.977 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.618 1.889 3.819 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.125 -0.482 4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.435 -0.229 2.551 1.00 0.00 H new ATOM 22 N SER A 2 4.936 4.530 1.963 1.00 0.00 N ATOM 23 CA SER A 2 4.785 5.858 1.362 1.00 0.00 C ATOM 24 C SER A 2 3.931 5.906 0.104 1.00 0.00 C ATOM 25 O SER A 2 2.857 6.500 0.084 1.00 0.00 O ATOM 26 CB SER A 2 6.213 6.392 1.184 1.00 0.00 C ATOM 27 OG SER A 2 6.914 5.795 0.098 1.00 0.00 O ATOM 0 H SER A 2 5.794 4.441 2.507 1.00 0.00 H new ATOM 0 HA SER A 2 4.204 6.506 2.018 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.172 7.470 1.030 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.773 6.222 2.104 1.00 0.00 H new ATOM 0 HG SER A 2 6.951 4.824 0.227 1.00 0.00 H new ATOM 33 N GLN A 3 4.428 5.234 -0.949 1.00 0.00 N ATOM 34 CA GLN A 3 3.754 5.144 -2.265 1.00 0.00 C ATOM 35 C GLN A 3 2.349 4.595 -2.206 1.00 0.00 C ATOM 36 O GLN A 3 1.414 5.077 -2.836 1.00 0.00 O ATOM 37 CB GLN A 3 4.665 4.377 -3.245 1.00 0.00 C ATOM 38 CG GLN A 3 4.185 4.357 -4.696 1.00 0.00 C ATOM 39 CD GLN A 3 5.052 3.563 -5.630 1.00 0.00 C ATOM 40 OE1 GLN A 3 4.861 2.378 -5.845 1.00 0.00 O ATOM 41 NE2 GLN A 3 6.051 4.235 -6.187 1.00 0.00 N ATOM 0 H GLN A 3 5.316 4.733 -0.915 1.00 0.00 H new ATOM 0 HA GLN A 3 3.608 6.159 -2.635 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.660 4.820 -3.214 1.00 0.00 H new ATOM 0 HB3 GLN A 3 4.763 3.349 -2.897 1.00 0.00 H new ATOM 0 HG2 GLN A 3 3.174 3.950 -4.725 1.00 0.00 H new ATOM 0 HG3 GLN A 3 4.126 5.383 -5.060 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.176 5.226 -5.981 1.00 0.00 H new ATOM 0 HE22 GLN A 3 6.694 3.761 -6.821 1.00 0.00 H new ATOM 50 N LEU A 4 2.246 3.540 -1.400 1.00 0.00 N ATOM 51 CA LEU A 4 0.992 2.799 -1.166 1.00 0.00 C ATOM 52 C LEU A 4 -0.078 3.598 -0.467 1.00 0.00 C ATOM 53 O LEU A 4 -1.231 3.674 -0.876 1.00 0.00 O ATOM 54 CB LEU A 4 1.341 1.428 -0.571 1.00 0.00 C ATOM 55 CG LEU A 4 2.020 0.473 -1.589 1.00 0.00 C ATOM 56 CD1 LEU A 4 2.936 -0.562 -0.907 1.00 0.00 C ATOM 57 CD2 LEU A 4 1.008 -0.226 -2.530 1.00 0.00 C ATOM 0 H LEU A 4 3.039 3.164 -0.880 1.00 0.00 H new ATOM 0 HA LEU A 4 0.489 2.609 -2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.003 1.568 0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.431 0.960 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 4 2.647 1.114 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.386 -1.205 -1.664 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.722 -0.045 -0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.349 -1.169 -0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.543 -0.880 -3.218 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.309 -0.816 -1.938 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.459 0.526 -3.097 1.00 0.00 H new ATOM 69 N HIS A 5 0.375 4.249 0.597 1.00 0.00 N ATOM 70 CA HIS A 5 -0.450 5.206 1.370 1.00 0.00 C ATOM 71 C HIS A 5 -0.602 6.573 0.745 1.00 0.00 C ATOM 72 O HIS A 5 -1.440 7.363 1.161 1.00 0.00 O ATOM 73 CB HIS A 5 -0.014 5.174 2.838 1.00 0.00 C ATOM 74 CG HIS A 5 -0.135 3.750 3.319 1.00 0.00 C ATOM 75 ND1 HIS A 5 0.956 2.914 3.334 1.00 0.00 N ATOM 76 CD2 HIS A 5 -1.206 3.021 3.644 1.00 0.00 C ATOM 77 CE1 HIS A 5 0.513 1.654 3.663 1.00 0.00 C ATOM 78 NE2 HIS A 5 -0.753 1.671 3.832 1.00 0.00 N ATOM 0 H HIS A 5 1.322 4.138 0.959 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.487 4.873 1.338 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.012 5.527 2.940 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -0.640 5.835 3.438 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.921 3.180 3.137 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -2.220 3.379 3.746 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.141 0.781 3.763 1.00 0.00 H new ATOM 86 N SER A 6 0.208 6.807 -0.297 1.00 0.00 N ATOM 87 CA SER A 6 -0.085 7.794 -1.365 1.00 0.00 C ATOM 88 C SER A 6 -1.166 7.353 -2.340 1.00 0.00 C ATOM 89 O SER A 6 -2.020 8.149 -2.710 1.00 0.00 O ATOM 90 CB SER A 6 1.178 8.297 -2.082 1.00 0.00 C ATOM 91 OG SER A 6 2.154 8.769 -1.165 1.00 0.00 O ATOM 0 H SER A 6 1.093 6.317 -0.430 1.00 0.00 H new ATOM 0 HA SER A 6 -0.506 8.650 -0.837 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.602 7.490 -2.680 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.910 9.098 -2.771 1.00 0.00 H new ATOM 0 HG SER A 6 2.564 8.008 -0.703 1.00 0.00 H new ATOM 97 N ASN A 7 -1.117 6.069 -2.760 1.00 0.00 N ATOM 98 CA ASN A 7 -2.230 5.441 -3.511 1.00 0.00 C ATOM 99 C ASN A 7 -3.544 5.565 -2.778 1.00 0.00 C ATOM 100 O ASN A 7 -4.566 5.998 -3.305 1.00 0.00 O ATOM 101 CB ASN A 7 -1.879 3.991 -3.949 1.00 0.00 C ATOM 102 CG ASN A 7 -2.978 3.296 -4.707 1.00 0.00 C ATOM 103 OD1 ASN A 7 -3.951 2.817 -4.144 1.00 0.00 O ATOM 104 ND2 ASN A 7 -2.829 3.254 -6.026 1.00 0.00 N ATOM 0 H ASN A 7 -0.324 5.449 -2.593 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.369 5.998 -4.438 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.984 4.017 -4.570 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.635 3.404 -3.063 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.541 2.811 -6.606 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.002 3.665 -6.459 1.00 0.00 H new ATOM 111 N LYS A 8 -3.450 5.146 -1.516 1.00 0.00 N ATOM 112 CA LYS A 8 -4.501 5.281 -0.494 1.00 0.00 C ATOM 113 C LYS A 8 -5.787 4.545 -0.823 1.00 0.00 C ATOM 114 O LYS A 8 -6.118 3.560 -0.170 1.00 0.00 O ATOM 115 CB LYS A 8 -4.634 6.765 -0.055 1.00 0.00 C ATOM 116 CG LYS A 8 -5.685 7.035 1.032 1.00 0.00 C ATOM 117 CD LYS A 8 -5.596 6.205 2.324 1.00 0.00 C ATOM 118 CE LYS A 8 -4.458 6.552 3.310 1.00 0.00 C ATOM 119 NZ LYS A 8 -4.468 5.678 4.500 1.00 0.00 N ATOM 0 H LYS A 8 -2.612 4.686 -1.159 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.189 4.742 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.665 7.108 0.306 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.878 7.366 -0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.625 8.089 1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.671 6.874 0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.543 6.303 2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.493 5.156 2.045 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.498 6.461 2.802 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.555 7.591 3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.791 6.039 5.202 1.00 0.00 H new ATOM 131 N ARG A 9 -6.512 5.035 -1.847 1.00 0.00 N ATOM 132 CA ARG A 9 -7.770 4.424 -2.357 1.00 0.00 C ATOM 133 C ARG A 9 -7.718 4.087 -3.840 1.00 0.00 C ATOM 134 O ARG A 9 -8.680 4.240 -4.578 1.00 0.00 O ATOM 135 CB ARG A 9 -9.029 5.269 -1.998 1.00 0.00 C ATOM 136 CG ARG A 9 -9.362 5.589 -0.519 1.00 0.00 C ATOM 137 CD ARG A 9 -9.164 4.435 0.477 1.00 0.00 C ATOM 138 NE ARG A 9 -9.845 3.189 0.093 1.00 0.00 N ATOM 139 CZ ARG A 9 -9.295 1.993 0.086 1.00 0.00 C ATOM 140 NH1 ARG A 9 -7.931 1.785 0.424 1.00 0.00 N ATOM 141 NH2 ARG A 9 -10.048 0.845 -0.276 1.00 0.00 N ATOM 0 H ARG A 9 -6.243 5.878 -2.355 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.863 3.472 -1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.938 6.221 -2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.893 4.755 -2.419 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.744 6.428 -0.201 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.400 5.918 -0.463 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.097 4.237 0.580 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.526 4.748 1.456 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.822 3.257 -0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.343 2.577 0.683 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.539 0.843 0.407 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.030 0.940 -0.536 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.607 -0.075 -0.276 1.00 0.00 H new HETATM 155 N NH2 A 10 -6.576 3.576 -4.289 1.00 0.00 N TER 158 NH2 A 10 HETATM 159 C ACE B 0 -6.862 -6.869 -1.454 1.00 0.00 C HETATM 160 O ACE B 0 -6.222 -7.815 -1.007 1.00 0.00 O HETATM 161 CH3 ACE B 0 -7.297 -6.768 -2.863 1.00 0.00 C HETATM 0 H1 ACE B 0 -8.385 -6.708 -2.905 1.00 0.00 H new HETATM 0 H2 ACE B 0 -6.866 -5.874 -3.314 1.00 0.00 H new HETATM 0 H3 ACE B 0 -6.961 -7.648 -3.411 1.00 0.00 H new ATOM 165 N GLU B 1 -7.216 -5.784 -0.784 1.00 0.00 N ATOM 166 CA GLU B 1 -6.285 -5.094 0.089 1.00 0.00 C ATOM 167 C GLU B 1 -5.708 -5.913 1.221 1.00 0.00 C ATOM 168 O GLU B 1 -4.533 -5.807 1.567 1.00 0.00 O ATOM 169 CB GLU B 1 -6.913 -3.763 0.443 1.00 0.00 C ATOM 170 CG GLU B 1 -6.661 -2.590 -0.521 1.00 0.00 C ATOM 171 CD GLU B 1 -7.452 -1.360 -0.141 1.00 0.00 C ATOM 172 OE1 GLU B 1 -8.594 -1.238 -0.590 1.00 0.00 O ATOM 173 OE2 GLU B 1 -6.928 -0.548 0.620 1.00 0.00 O ATOM 0 H GLU B 1 -8.144 -5.363 -0.829 1.00 0.00 H new ATOM 0 HA GLU B 1 -5.351 -4.903 -0.439 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -7.990 -3.908 0.525 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -6.555 -3.472 1.431 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -5.598 -2.349 -0.527 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -6.926 -2.891 -1.535 1.00 0.00 H new ATOM 180 N SER B 2 -6.586 -6.760 1.774 1.00 0.00 N ATOM 181 CA SER B 2 -6.211 -7.953 2.559 1.00 0.00 C ATOM 182 C SER B 2 -4.845 -8.522 2.229 1.00 0.00 C ATOM 183 O SER B 2 -4.003 -8.683 3.105 1.00 0.00 O ATOM 184 CB SER B 2 -7.340 -8.991 2.451 1.00 0.00 C ATOM 185 OG SER B 2 -8.585 -8.395 2.795 1.00 0.00 O ATOM 0 H SER B 2 -7.595 -6.637 1.689 1.00 0.00 H new ATOM 0 HA SER B 2 -6.100 -7.645 3.599 1.00 0.00 H new ATOM 0 HB2 SER B 2 -7.385 -9.387 1.436 1.00 0.00 H new ATOM 0 HB3 SER B 2 -7.136 -9.833 3.113 1.00 0.00 H new ATOM 0 HG SER B 2 -9.299 -9.063 2.722 1.00 0.00 H new ATOM 191 N GLN B 3 -4.632 -8.802 0.927 1.00 0.00 N ATOM 192 CA GLN B 3 -3.379 -9.386 0.398 1.00 0.00 C ATOM 193 C GLN B 3 -2.108 -8.604 0.647 1.00 0.00 C ATOM 194 O GLN B 3 -1.010 -9.150 0.601 1.00 0.00 O ATOM 195 CB GLN B 3 -3.597 -9.765 -1.078 1.00 0.00 C ATOM 196 CG GLN B 3 -2.528 -10.649 -1.707 1.00 0.00 C ATOM 197 CD GLN B 3 -1.537 -9.999 -2.632 1.00 0.00 C ATOM 198 OE1 GLN B 3 -1.698 -9.964 -3.840 1.00 0.00 O ATOM 199 NE2 GLN B 3 -0.483 -9.457 -2.039 1.00 0.00 N ATOM 0 H GLN B 3 -5.331 -8.628 0.205 1.00 0.00 H new ATOM 0 HA GLN B 3 -3.180 -10.282 0.986 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -4.557 -10.274 -1.163 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -3.670 -8.847 -1.661 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -1.971 -11.126 -0.901 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -3.032 -11.442 -2.259 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -0.386 -9.508 -1.025 1.00 0.00 H new ATOM 0 HE22 GLN B 3 0.231 -8.989 -2.597 1.00 0.00 H new ATOM 208 N LEU B 4 -2.286 -7.304 0.913 1.00 0.00 N ATOM 209 CA LEU B 4 -1.194 -6.389 1.311 1.00 0.00 C ATOM 210 C LEU B 4 -1.165 -5.983 2.755 1.00 0.00 C ATOM 211 O LEU B 4 -0.108 -5.906 3.370 1.00 0.00 O ATOM 212 CB LEU B 4 -1.094 -5.184 0.359 1.00 0.00 C ATOM 213 CG LEU B 4 -0.519 -5.398 -1.062 1.00 0.00 C ATOM 214 CD1 LEU B 4 -0.463 -4.035 -1.785 1.00 0.00 C ATOM 215 CD2 LEU B 4 0.879 -6.063 -1.114 1.00 0.00 C ATOM 0 H LEU B 4 -3.197 -6.848 0.859 1.00 0.00 H new ATOM 0 HA LEU B 4 -0.291 -6.990 1.208 1.00 0.00 H new ATOM 0 HB2 LEU B 4 -2.095 -4.767 0.250 1.00 0.00 H new ATOM 0 HB3 LEU B 4 -0.484 -4.426 0.850 1.00 0.00 H new ATOM 0 HG LEU B 4 -1.192 -6.100 -1.555 1.00 0.00 H new ATOM 0 HD11 LEU B 4 -0.059 -4.172 -2.788 1.00 0.00 H new ATOM 0 HD12 LEU B 4 -1.467 -3.617 -1.852 1.00 0.00 H new ATOM 0 HD13 LEU B 4 0.177 -3.353 -1.226 1.00 0.00 H new ATOM 0 HD21 LEU B 4 1.193 -6.169 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU B 4 1.597 -5.442 -0.579 1.00 0.00 H new ATOM 0 HD23 LEU B 4 0.831 -7.047 -0.647 1.00 0.00 H new ATOM 227 N HIS B 5 -2.352 -5.773 3.317 1.00 0.00 N ATOM 228 CA HIS B 5 -2.451 -5.658 4.790 1.00 0.00 C ATOM 229 C HIS B 5 -1.910 -6.882 5.490 1.00 0.00 C ATOM 230 O HIS B 5 -1.312 -6.785 6.553 1.00 0.00 O ATOM 231 CB HIS B 5 -3.789 -5.052 5.235 1.00 0.00 C ATOM 232 CG HIS B 5 -3.795 -3.630 4.736 1.00 0.00 C ATOM 233 ND1 HIS B 5 -4.561 -3.210 3.670 1.00 0.00 N ATOM 234 CD2 HIS B 5 -3.016 -2.610 5.103 1.00 0.00 C ATOM 235 CE1 HIS B 5 -4.177 -1.926 3.367 1.00 0.00 C ATOM 236 NE2 HIS B 5 -3.251 -1.554 4.166 1.00 0.00 N ATOM 0 H HIS B 5 -3.232 -5.680 2.810 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.763 -4.898 5.162 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -4.627 -5.613 4.821 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -3.889 -5.084 6.320 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -5.281 -3.753 3.193 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -2.339 -2.586 5.944 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -4.594 -1.323 2.574 1.00 0.00 H new ATOM 244 N SER B 6 -2.032 -8.026 4.797 1.00 0.00 N ATOM 245 CA SER B 6 -1.208 -9.236 5.034 1.00 0.00 C ATOM 246 C SER B 6 0.254 -9.057 5.358 1.00 0.00 C ATOM 247 O SER B 6 0.885 -9.948 5.917 1.00 0.00 O ATOM 248 CB SER B 6 -1.331 -10.238 3.874 1.00 0.00 C ATOM 249 OG SER B 6 -0.719 -11.471 4.229 1.00 0.00 O ATOM 0 H SER B 6 -2.712 -8.144 4.046 1.00 0.00 H new ATOM 0 HA SER B 6 -1.649 -9.610 5.958 1.00 0.00 H new ATOM 0 HB2 SER B 6 -2.382 -10.400 3.633 1.00 0.00 H new ATOM 0 HB3 SER B 6 -0.858 -9.832 2.980 1.00 0.00 H new ATOM 0 HG SER B 6 0.038 -11.300 4.827 1.00 0.00 H new ATOM 255 N ASN B 7 0.796 -7.912 4.930 1.00 0.00 N ATOM 256 CA ASN B 7 2.223 -7.587 5.091 1.00 0.00 C ATOM 257 C ASN B 7 2.551 -6.656 6.246 1.00 0.00 C ATOM 258 O ASN B 7 3.717 -6.431 6.549 1.00 0.00 O ATOM 259 CB ASN B 7 2.672 -7.114 3.700 1.00 0.00 C ATOM 260 CG ASN B 7 4.149 -6.924 3.506 1.00 0.00 C ATOM 261 OD1 ASN B 7 4.681 -5.824 3.555 1.00 0.00 O ATOM 262 ND2 ASN B 7 4.838 -8.038 3.294 1.00 0.00 N ATOM 0 H ASN B 7 0.260 -7.182 4.461 1.00 0.00 H new ATOM 0 HA ASN B 7 2.797 -8.458 5.408 1.00 0.00 H new ATOM 0 HB2 ASN B 7 2.320 -7.836 2.963 1.00 0.00 H new ATOM 0 HB3 ASN B 7 2.174 -6.169 3.483 1.00 0.00 H new ATOM 0 HD21 ASN B 7 5.849 -7.996 3.165 1.00 0.00 H new ATOM 0 HD22 ASN B 7 4.357 -8.937 3.260 1.00 0.00 H new ATOM 269 N LYS B 8 1.484 -6.139 6.881 1.00 0.00 N ATOM 270 CA LYS B 8 1.419 -5.371 8.162 1.00 0.00 C ATOM 271 C LYS B 8 2.654 -4.791 8.844 1.00 0.00 C ATOM 272 O LYS B 8 2.652 -3.635 9.252 1.00 0.00 O ATOM 273 CB LYS B 8 0.551 -6.158 9.184 1.00 0.00 C ATOM 274 CG LYS B 8 0.171 -5.414 10.481 1.00 0.00 C ATOM 275 CD LYS B 8 -0.693 -4.157 10.268 1.00 0.00 C ATOM 276 CE LYS B 8 -2.148 -4.207 10.728 1.00 0.00 C ATOM 277 NZ LYS B 8 -2.784 -2.923 10.410 1.00 0.00 N ATOM 0 H LYS B 8 0.552 -6.253 6.482 1.00 0.00 H new ATOM 0 HA LYS B 8 0.989 -4.437 7.801 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -0.368 -6.466 8.685 1.00 0.00 H new ATOM 0 HB3 LYS B 8 1.086 -7.068 9.457 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -0.366 -6.101 11.135 1.00 0.00 H new ATOM 0 HG3 LYS B 8 1.085 -5.127 11.001 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -0.208 -3.326 10.781 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -0.686 -3.922 9.204 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -2.674 -5.023 10.232 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -2.200 -4.400 11.800 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -3.777 -2.942 10.718 1.00 0.00 H new ATOM 289 N ARG B 9 3.691 -5.634 8.994 1.00 0.00 N ATOM 290 CA ARG B 9 4.914 -5.385 9.820 1.00 0.00 C ATOM 291 C ARG B 9 4.667 -5.115 11.295 1.00 0.00 C ATOM 292 O ARG B 9 5.199 -5.781 12.170 1.00 0.00 O ATOM 293 CB ARG B 9 5.771 -4.302 9.143 1.00 0.00 C ATOM 294 CG ARG B 9 6.189 -4.538 7.677 1.00 0.00 C ATOM 295 CD ARG B 9 5.317 -3.757 6.680 1.00 0.00 C ATOM 296 NE ARG B 9 5.583 -4.082 5.276 1.00 0.00 N ATOM 297 CZ ARG B 9 6.239 -3.346 4.407 1.00 0.00 C ATOM 298 NH1 ARG B 9 6.942 -2.150 4.715 1.00 0.00 N ATOM 299 NH2 ARG B 9 6.105 -3.755 3.056 1.00 0.00 N ATOM 0 H ARG B 9 3.714 -6.543 8.532 1.00 0.00 H new ATOM 0 HA ARG B 9 5.468 -6.323 9.848 1.00 0.00 H new ATOM 0 HB2 ARG B 9 5.222 -3.361 9.189 1.00 0.00 H new ATOM 0 HB3 ARG B 9 6.677 -4.172 9.734 1.00 0.00 H new ATOM 0 HG2 ARG B 9 7.231 -4.246 7.549 1.00 0.00 H new ATOM 0 HG3 ARG B 9 6.126 -5.603 7.452 1.00 0.00 H new ATOM 0 HD2 ARG B 9 4.268 -3.957 6.896 1.00 0.00 H new ATOM 0 HD3 ARG B 9 5.476 -2.689 6.832 1.00 0.00 H new ATOM 0 HE ARG B 9 5.221 -4.973 4.938 1.00 0.00 H new ATOM 0 HH11 ARG B 9 6.962 -1.803 5.674 1.00 0.00 H new ATOM 0 HH12 ARG B 9 7.426 -1.639 3.977 1.00 0.00 H new ATOM 0 HH21 ARG B 9 5.532 -4.566 2.823 1.00 0.00 H new ATOM 0 HH22 ARG B 9 6.582 -3.238 2.317 1.00 0.00 H new HETATM 313 N NH2 B 10 3.857 -4.101 11.578 1.00 0.00 N TER 316 NH2 B 10 HETATM 317 CMB DEU B 19 -4.277 1.174 -1.045 1.00 0.00 C HETATM 318 CMC DEU B 19 1.903 -3.202 1.504 1.00 0.00 C HETATM 319 CMA DEU B 19 -6.826 3.012 3.682 1.00 0.00 C HETATM 320 CMD DEU B 19 0.539 -1.039 8.882 1.00 0.00 C HETATM 321 CAA DEU B 19 -5.744 3.398 6.598 1.00 0.00 C HETATM 322 CBA DEU B 19 -5.165 4.833 6.644 1.00 0.00 C HETATM 323 CGA DEU B 19 -5.423 5.716 5.449 1.00 0.00 C HETATM 324 O1A DEU B 19 -6.434 6.403 5.385 1.00 0.00 O HETATM 325 CAD DEU B 19 -2.246 0.524 9.634 1.00 0.00 C HETATM 326 CBD DEU B 19 -3.140 -0.612 10.172 1.00 0.00 C HETATM 327 CGD DEU B 19 -2.447 -1.729 10.899 1.00 0.00 C HETATM 328 O1D DEU B 19 -1.688 -1.530 11.839 1.00 0.00 O HETATM 329 C2A DEU B 19 -5.114 2.521 5.533 1.00 0.00 C HETATM 330 C3A DEU B 19 -5.541 2.416 4.220 1.00 0.00 C HETATM 331 C4A DEU B 19 -4.539 1.716 3.538 1.00 0.00 C HETATM 332 NA DEU B 19 -3.646 1.267 4.435 1.00 0.00 N HETATM 333 C1A DEU B 19 -3.998 1.694 5.655 1.00 0.00 C HETATM 334 CHB DEU B 19 -4.475 1.528 2.153 1.00 0.00 C HETATM 335 C1B DEU B 19 -3.487 0.823 1.461 1.00 0.00 C HETATM 336 C2B DEU B 19 -3.414 0.652 0.073 1.00 0.00 C HETATM 337 C3B DEU B 19 -2.307 -0.128 -0.159 1.00 0.00 C HETATM 338 C4B DEU B 19 -1.738 -0.422 1.063 1.00 0.00 C HETATM 339 NB DEU B 19 -2.449 0.180 2.022 1.00 0.00 N HETATM 340 CHC DEU B 19 -0.615 -1.226 1.198 1.00 0.00 C HETATM 341 C1C DEU B 19 -0.026 -1.609 2.397 1.00 0.00 C HETATM 342 C2C DEU B 19 1.076 -2.460 2.533 1.00 0.00 C HETATM 343 C3C DEU B 19 1.362 -2.479 3.879 1.00 0.00 C HETATM 344 C4C DEU B 19 0.432 -1.675 4.518 1.00 0.00 C HETATM 345 NC DEU B 19 -0.429 -1.198 3.612 1.00 0.00 N HETATM 346 CHD DEU B 19 0.441 -1.426 5.882 1.00 0.00 C HETATM 347 C1D DEU B 19 -0.508 -0.670 6.573 1.00 0.00 C HETATM 348 C2D DEU B 19 -0.524 -0.498 7.955 1.00 0.00 C HETATM 349 C3D DEU B 19 -1.674 0.219 8.257 1.00 0.00 C HETATM 350 C4D DEU B 19 -2.247 0.559 7.027 1.00 0.00 C HETATM 351 ND DEU B 19 -1.551 -0.021 6.040 1.00 0.00 N HETATM 352 CHA DEU B 19 -3.372 1.366 6.859 1.00 0.00 C HETATM 353 CO DEU B 19 -2.016 0.069 4.030 1.00 0.00 CO HETATM 0 HMD3 DEU B 19 0.583 -2.124 8.792 1.00 0.00 H new HETATM 0 HMD2 DEU B 19 1.506 -0.614 8.614 1.00 0.00 H new HETATM 0 HMD1 DEU B 19 0.296 -0.770 9.910 1.00 0.00 H new HETATM 0 HMC3 DEU B 19 1.059 -3.754 1.091 1.00 0.00 H new HETATM 0 HMC2 DEU B 19 2.096 -2.322 0.891 1.00 0.00 H new HETATM 0 HMC1 DEU B 19 2.787 -3.840 1.510 1.00 0.00 H new HETATM 0 HMB3 DEU B 19 -5.200 0.755 -0.644 1.00 0.00 H new HETATM 0 HMB2 DEU B 19 -4.190 2.217 -0.741 1.00 0.00 H new HETATM 0 HMB1 DEU B 19 -4.294 1.113 -2.133 1.00 0.00 H new HETATM 0 HMA3 DEU B 19 -7.675 2.591 4.220 1.00 0.00 H new HETATM 0 HMA2 DEU B 19 -6.810 4.093 3.818 1.00 0.00 H new HETATM 0 HMA1 DEU B 19 -6.918 2.781 2.621 1.00 0.00 H new HETATM 0 HBD2 DEU B 19 -3.878 -0.175 10.844 1.00 0.00 H new HETATM 0 HBD1 DEU B 19 -3.688 -1.040 9.333 1.00 0.00 H new HETATM 0 HBA2 DEU B 19 -5.566 5.332 7.526 1.00 0.00 H new HETATM 0 HBA1 DEU B 19 -4.086 4.758 6.783 1.00 0.00 H new HETATM 0 HAD2 DEU B 19 -2.826 1.446 9.586 1.00 0.00 H new HETATM 0 HAD1 DEU B 19 -1.428 0.699 10.332 1.00 0.00 H new HETATM 0 HAA2 DEU B 19 -5.605 2.928 7.572 1.00 0.00 H new HETATM 0 HAA1 DEU B 19 -6.818 3.454 6.421 1.00 0.00 H new HETATM 0 HHD DEU B 19 1.257 -1.856 6.463 1.00 0.00 H new HETATM 0 HHC DEU B 19 -0.153 -1.590 0.280 1.00 0.00 H new HETATM 0 HHB DEU B 19 -5.272 1.974 1.557 1.00 0.00 H new HETATM 0 HHA DEU B 19 -3.809 1.786 7.765 1.00 0.00 H new CONECT 1 2 3 7 CONECT 2 1 CONECT 3 1 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 CONECT 7 1 CONECT 78 353 CONECT 119 323 CONECT 133 155 CONECT 155 133 156 157 CONECT 156 155 CONECT 157 155 CONECT 159 160 161 165 CONECT 160 159 CONECT 161 159 162 163 164 CONECT 162 161 CONECT 163 161 CONECT 164 161 CONECT 165 159 CONECT 236 353 CONECT 277 327 CONECT 291 313 CONECT 313 291 314 315 CONECT 314 313 CONECT 315 313 CONECT 317 337 354 355 356 CONECT 318 343 357 358 359 CONECT 319 330 360 361 362 CONECT 320 348 363 364 365 CONECT 321 322 329 366 367 CONECT 322 321 323 368 369 CONECT 323 119 322 324 CONECT 324 323 CONECT 325 326 349 370 371 CONECT 326 325 327 372 373 CONECT 327 277 326 328 CONECT 328 327 CONECT 329 321 330 333 CONECT 330 319 329 331 CONECT 331 330 332 334 CONECT 332 331 333 353 CONECT 333 329 332 352 CONECT 334 331 335 374 CONECT 335 334 336 339 CONECT 336 335 337 CONECT 337 317 336 338 CONECT 338 337 339 340 CONECT 339 335 338 353 CONECT 340 338 341 375 CONECT 341 340 342 345 CONECT 342 341 343 CONECT 343 318 342 344 CONECT 344 343 345 346 CONECT 345 341 344 353 CONECT 346 344 347 376 CONECT 347 346 348 351 CONECT 348 320 347 349 CONECT 349 325 348 350 CONECT 350 349 351 352 CONECT 351 347 350 353 CONECT 352 333 350 377 CONECT 353 78 236 332 339 CONECT 353 345 351 CONECT 354 317 CONECT 355 317 CONECT 356 317 CONECT 357 318 CONECT 358 318 CONECT 359 318 CONECT 360 319 CONECT 361 319 CONECT 362 319 CONECT 363 320 CONECT 364 320 CONECT 365 320 CONECT 366 321 CONECT 367 321 CONECT 368 322 CONECT 369 322 CONECT 370 325 CONECT 371 325 CONECT 372 326 CONECT 373 326 CONECT 374 334 CONECT 375 340 CONECT 376 346 CONECT 377 352 END