USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 88 hydrogens (88 hets) HEADER INHIBITOR 16-JUL-97 1AO4 TITLE COBALT(III)-PEPLOMYCIN COMPLEX DETERMINED BY NMR STUDIES COMPND MOL_ID: 1; COMPND 2 MOLECULE: GUP-3FM; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: GLYCOSIDE OF ANTIBIOTIC PEPLOMYCIN, PMY-GUP- COMPND 6 3FM. PEPLOMYCIN IS COMPLEXED WITH CO(III) SOURCE MOL_ID: 1 KEYWDS ANTICANCER DRUGS, PEPLOMYCIN, PEPLEOMYCIN, BLEOMYCIN, DNA, KEYWDS 2 TWO-DIMENSIONAL NMR, SOLUTION STRUCTURES, INHIBITOR EXPDTA SOLUTION NMR AUTHOR J.CACERES-CORTES,H.SUGIYAMA,K.IKUDOME,I.SAITO,A.H.-J.WANG REVDAT 4 24-FEB-09 1AO4 1 VERSN REVDAT 3 01-APR-03 1AO4 1 JRNL REVDAT 2 23-AUG-99 1AO4 1 COMPND REVDAT 1 30-JUL-99 1AO4 0 JRNL AUTH J.CACERES-CORTES,H.SUGIYAMA,K.IKUDOME,I.SAITO, JRNL AUTH 2 A.H.WANG JRNL TITL STRUCTURES OF COBALT(III)-PEPLEOMYCIN AND JRNL TITL 2 COBALT(III)-DEGLYCOPEPLEOMYCIN (GREEN FORMS) JRNL TITL 3 DETERMINED BY NMR STUDIES. JRNL REF EUR.J.BIOCHEM. V. 244 818 1997 JRNL REFN ISSN 0014-2956 JRNL PMID 9108252 JRNL DOI 10.1111/J.1432-1033.1997.00818.X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1, SPEDREF REMARK 3 AUTHORS : A.T.BRUNGER (X-PLOR), (SPEDREF) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION REMARK 4 REMARK 4 1AO4 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUL-99. REMARK 100 THE RCSB ID CODE IS RCSB001215. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 275 REMARK 210 PH : 6.4 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 50MM SODIUM PHOSPHATE, 0.15 M REMARK 210 NACL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, TOCSY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : VXR 500 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMAL ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: METHOD USED TO DETERMINE THE STRUCTURE : NOE-RMD 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 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 GUP A 1 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 3CO A 4 CO REMARK 620 N RES CSSEQI ATOM REMARK 620 1 3FM A 2 NCA REMARK 620 2 PMY A 3 NJ 90.3 REMARK 620 3 PMY A 3 NH 80.2 94.2 REMARK 620 4 PMY A 3 NG 98.3 171.3 86.1 REMARK 620 5 PMY A 3 NC 95.4 96.6 168.4 83.9 REMARK 620 6 PEO A 5 O1 173.2 87.4 93.6 84.0 91.2 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 GUP A 1 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 3FM A 2 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PMY A 3 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 3CO A 4 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEO A 5 HET GUP A 1 20 HET 3FM A 2 27 HET PMY A 3 142 HET 3CO A 4 1 HET PEO A 5 3 HETNAM GUP ALPHA-L-GULOPYRANOSIDE HETNAM 3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE HETNAM PMY AGLYCON OF PEPLOMYCIN HETNAM 3CO COBALT (III) ION HETNAM PEO HYDROGEN PEROXIDE HETSYN PMY AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]- HETSYN 2 PMY PROPYL]BLEOMYCINAMIDE FORMUL 1 GUP C6 H12 O6 FORMUL 1 3FM C7 H13 N O7 FORMUL 2 PMY C48 H67 N17 O10 S2 FORMUL 3 3CO CO 3+ FORMUL 4 PEO H2 O2 LINK C2 GUP A 1 O1 3FM A 2 1555 1555 1.39 LINK C1 GUP A 1 OH1 PMY A 3 1555 1555 1.43 LINK NCA 3FM A 2 CO 3CO A 4 1555 1555 2.00 LINK NJ PMY A 3 CO 3CO A 4 1555 1555 1.97 LINK NH PMY A 3 CO 3CO A 4 1555 1555 2.00 LINK NG PMY A 3 CO 3CO A 4 1555 1555 1.87 LINK NC PMY A 3 CO 3CO A 4 1555 1555 2.04 LINK CO 3CO A 4 O1 PEO A 5 1555 1555 1.99 SITE *** AC1 2 3FM A 2 PMY A 3 SITE *** AC2 3 GUP A 1 PMY A 3 3CO A 4 SITE *** AC3 4 GUP A 1 3FM A 2 3CO A 4 PEO A 5 SITE *** AC4 3 3FM A 2 PMY A 3 PEO A 5 SITE *** AC5 2 PMY A 3 3CO A 4 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 PMY HNH : A 3 PMY NH : A 4 3COCO :(H bumps) USER MOD NoAdj-H: A 3 PMY HNC : A 3 PMY NC : A 4 3COCO :(H bumps) USER MOD Single : A 1 GUP O3 : rot 6:sc= 1.13 USER MOD Single : A 1 GUP O4 : rot -84:sc= 0.00154 USER MOD Single : A 1 GUP O6 : rot 36:sc= 0.134 USER MOD Single : A 2 3FM O2 : rot 180:sc= 0 USER MOD Single : A 2 3FM O4 : rot -154:sc= 1.16 USER MOD Single : A 2 3FM O6 : rot 180:sc= 0.914 USER MOD Single : A 3 PMY OH2 : rot 172:sc= 0.336 USER MOD Single : A 3 PMY OH3 : rot -170:sc= -1.41 USER MOD ----------------------------------------------------------------- HETATM 1 O5 GUP A 1 19.424 -11.677 22.256 1.00 0.00 O HETATM 2 C1 GUP A 1 18.191 -11.207 22.748 1.00 0.00 C HETATM 3 C2 GUP A 1 18.336 -10.766 24.197 1.00 0.00 C HETATM 4 C3 GUP A 1 18.897 -11.920 25.046 1.00 0.00 C HETATM 5 O3 GUP A 1 17.882 -12.931 24.975 1.00 0.00 O HETATM 6 C4 GUP A 1 20.219 -12.429 24.434 1.00 0.00 C HETATM 7 O4 GUP A 1 21.174 -11.376 24.501 1.00 0.00 O HETATM 8 C5 GUP A 1 19.950 -12.791 22.953 1.00 0.00 C HETATM 9 C6 GUP A 1 21.179 -13.193 22.164 1.00 0.00 C HETATM 10 O6 GUP A 1 20.780 -13.458 20.822 1.00 0.00 O HETATM 0 HO6 GUP A 1 20.064 -12.840 20.566 1.00 0.00 H new HETATM 0 HO4 GUP A 1 21.060 -10.781 23.730 1.00 0.00 H new HETATM 0 HO3 GUP A 1 17.184 -12.651 24.347 1.00 0.00 H new HETATM 0 H62 GUP A 1 21.924 -12.397 22.189 1.00 0.00 H new HETATM 0 H61 GUP A 1 21.641 -14.076 22.605 1.00 0.00 H new HETATM 0 H5 GUP A 1 19.264 -13.636 23.016 1.00 0.00 H new HETATM 0 H4 GUP A 1 20.594 -13.301 24.969 1.00 0.00 H new HETATM 0 H3 GUP A 1 19.119 -11.627 26.072 1.00 0.00 H new HETATM 21 O5 3FM A 2 16.724 -8.548 25.493 1.00 0.00 O HETATM 22 C1 3FM A 2 16.556 -9.936 25.670 1.00 0.00 C HETATM 23 O1 3FM A 2 16.998 -10.642 24.561 1.00 0.00 O HETATM 24 C2 3FM A 2 15.074 -10.348 25.773 1.00 0.00 C HETATM 25 O2 3FM A 2 14.354 -9.734 26.822 1.00 0.00 O HETATM 26 C3 3FM A 2 14.458 -9.861 24.434 1.00 0.00 C HETATM 27 O3 3FM A 2 13.441 -10.416 24.035 1.00 0.00 O HETATM 28 CA 3FM A 2 13.438 -11.674 24.047 1.00 0.00 C HETATM 29 OCA 3FM A 2 12.456 -12.161 24.559 1.00 0.00 O HETATM 30 NCA 3FM A 2 14.488 -12.422 23.569 1.00 0.00 N HETATM 31 C4 3FM A 2 14.599 -8.356 24.266 1.00 0.00 C HETATM 32 O4 3FM A 2 14.072 -8.004 22.989 1.00 0.00 O HETATM 33 C5 3FM A 2 16.109 -8.030 24.326 1.00 0.00 C HETATM 34 C6 3FM A 2 16.429 -6.564 24.293 1.00 0.00 C HETATM 35 O6 3FM A 2 15.705 -5.995 23.205 1.00 0.00 O HETATM 0 HNC2 3FM A 2 14.443 -13.441 23.598 1.00 0.00 H new HETATM 0 HNC1 3FM A 2 15.311 -11.958 23.185 1.00 0.00 H new HETATM 0 HO4 3FM A 2 14.495 -7.177 22.677 1.00 0.00 H new HETATM 0 HO2 3FM A 2 13.427 -10.051 26.811 1.00 0.00 H new HETATM 0 H62 3FM A 2 16.147 -6.088 25.232 1.00 0.00 H new HETATM 0 H61 3FM A 2 17.500 -6.408 24.165 1.00 0.00 H new HETATM 0 H6 3FM A 2 15.891 -5.034 23.155 1.00 0.00 H new HETATM 0 H5 3FM A 2 16.499 -8.503 23.425 1.00 0.00 H new HETATM 0 H4 3FM A 2 14.066 -7.805 25.040 1.00 0.00 H new HETATM 0 H3 3FM A 2 15.087 -10.273 23.645 1.00 0.00 H new HETATM 0 H2 3FM A 2 15.016 -11.418 25.970 1.00 0.00 H new HETATM 0 H1 3FM A 2 17.112 -10.157 26.581 1.00 0.00 H new HETATM 48 NA PMY A 3 11.020 -13.029 27.379 1.00 0.00 N HETATM 49 C1 PMY A 3 11.017 -13.640 26.189 1.00 0.00 C HETATM 50 O1 PMY A 3 10.149 -13.356 25.371 1.00 0.00 O HETATM 51 C2 PMY A 3 12.057 -14.745 25.920 1.00 0.00 C HETATM 52 NB PMY A 3 11.553 -16.043 26.428 1.00 0.00 N HETATM 53 C3 PMY A 3 13.005 -14.728 24.683 1.00 0.00 C HETATM 54 NC PMY A 3 12.684 -14.775 23.195 1.00 0.00 N HETATM 55 ND PMY A 3 8.208 -14.805 22.767 1.00 0.00 N HETATM 56 C4 PMY A 3 9.064 -15.821 22.681 1.00 0.00 C HETATM 57 O4 PMY A 3 8.862 -16.860 22.066 1.00 0.00 O HETATM 58 C5 PMY A 3 10.388 -15.631 23.381 1.00 0.00 C HETATM 59 C6 PMY A 3 11.307 -14.670 22.654 1.00 0.00 C HETATM 60 C7 PMY A 3 11.007 -13.202 22.345 1.00 0.00 C HETATM 61 NE PMY A 3 9.861 -12.457 22.425 1.00 0.00 N HETATM 62 C8 PMY A 3 9.884 -11.115 22.045 1.00 0.00 C HETATM 63 NG PMY A 3 12.095 -12.583 21.891 1.00 0.00 N HETATM 64 C10 PMY A 3 12.176 -11.327 21.482 1.00 0.00 C HETATM 65 C9 PMY A 3 11.057 -10.544 21.563 1.00 0.00 C HETATM 66 NF PMY A 3 8.713 -10.444 22.154 1.00 0.00 N HETATM 67 CA PMY A 3 11.178 -9.084 21.181 1.00 0.00 C HETATM 68 C12 PMY A 3 13.524 -10.980 20.940 1.00 0.00 C HETATM 69 O12 PMY A 3 13.720 -9.910 20.377 1.00 0.00 O HETATM 70 NH PMY A 3 14.507 -11.907 21.046 1.00 0.00 N HETATM 71 C13 PMY A 3 15.903 -11.729 20.573 1.00 0.00 C HETATM 72 C14 PMY A 3 16.906 -12.608 21.318 1.00 0.00 C HETATM 73 OH1 PMY A 3 17.142 -12.173 22.620 1.00 0.00 O HETATM 74 C27 PMY A 3 16.534 -14.047 21.440 1.00 0.00 C HETATM 75 NJ PMY A 3 15.388 -14.527 21.941 1.00 0.00 N HETATM 76 C28 PMY A 3 17.301 -15.082 21.067 1.00 0.00 C HETATM 77 C29 PMY A 3 15.470 -15.863 21.891 1.00 0.00 C HETATM 78 NI PMY A 3 16.646 -16.210 21.351 1.00 0.00 N HETATM 79 C30 PMY A 3 16.152 -12.125 19.113 1.00 0.00 C HETATM 80 O30 PMY A 3 17.163 -11.721 18.550 1.00 0.00 O HETATM 81 NK PMY A 3 15.351 -13.013 18.525 1.00 0.00 N HETATM 82 C31 PMY A 3 15.554 -13.581 17.201 1.00 0.00 C HETATM 83 CB PMY A 3 15.210 -12.490 16.162 1.00 0.00 C HETATM 84 C33 PMY A 3 14.619 -14.791 17.052 1.00 0.00 C HETATM 85 OH2 PMY A 3 14.681 -15.392 15.753 1.00 0.00 O HETATM 86 C34 PMY A 3 14.928 -15.887 18.100 1.00 0.00 C HETATM 87 CC PMY A 3 16.111 -16.789 17.611 1.00 0.00 C HETATM 88 C36 PMY A 3 13.704 -16.792 18.254 1.00 0.00 C HETATM 89 O36 PMY A 3 13.090 -17.137 17.250 1.00 0.00 O HETATM 90 NL PMY A 3 13.375 -17.201 19.481 1.00 0.00 N HETATM 91 C37 PMY A 3 12.298 -18.111 19.853 1.00 0.00 C HETATM 92 C38 PMY A 3 12.448 -18.460 21.342 1.00 0.00 C HETATM 93 OH3 PMY A 3 12.698 -17.235 22.013 1.00 0.00 O HETATM 94 CD PMY A 3 13.596 -19.486 21.541 1.00 0.00 C HETATM 95 C40 PMY A 3 10.880 -17.604 19.595 1.00 0.00 C HETATM 96 O40 PMY A 3 10.005 -18.460 19.481 1.00 0.00 O HETATM 97 NM PMY A 3 10.580 -16.298 19.533 1.00 0.00 N HETATM 98 C41 PMY A 3 9.210 -15.861 19.331 1.00 0.00 C HETATM 99 C42 PMY A 3 8.848 -15.900 17.855 1.00 0.00 C HETATM 100 C43 PMY A 3 9.578 -14.807 17.150 1.00 0.00 C HETATM 101 S43 PMY A 3 10.625 -14.719 16.032 1.00 0.00 S HETATM 102 C44 PMY A 3 10.930 -13.196 15.858 1.00 0.00 C HETATM 103 NN PMY A 3 9.388 -13.532 17.481 1.00 0.00 N HETATM 104 C45 PMY A 3 10.117 -12.647 16.791 1.00 0.00 C HETATM 105 C46 PMY A 3 10.008 -11.336 17.078 1.00 0.00 C HETATM 106 S46 PMY A 3 9.146 -10.636 18.152 1.00 0.00 S HETATM 107 C47 PMY A 3 9.469 -9.084 17.971 1.00 0.00 C HETATM 108 NO PMY A 3 10.693 -10.336 16.502 1.00 0.00 N HETATM 109 C48 PMY A 3 10.412 -9.108 16.993 1.00 0.00 C HETATM 110 C49 PMY A 3 11.090 -8.031 16.523 1.00 0.00 C HETATM 111 O49 PMY A 3 11.844 -8.170 15.561 1.00 0.00 O HETATM 112 NP PMY A 3 10.909 -6.814 17.072 1.00 0.00 N HETATM 113 C51 PMY A 3 11.586 -5.589 16.634 1.00 0.00 C HETATM 114 C52 PMY A 3 12.790 -5.267 17.544 1.00 0.00 C HETATM 115 C53 PMY A 3 14.011 -6.211 17.220 1.00 0.00 C HETATM 116 NQ PMY A 3 14.580 -6.015 15.848 1.00 0.00 N HETATM 117 CE PMY A 3 17.082 -5.412 15.823 1.00 0.00 C HETATM 118 C54 PMY A 3 15.621 -5.019 15.425 1.00 0.00 C HETATM 119 C56 PMY A 3 15.563 -4.844 13.891 1.00 0.00 C HETATM 120 C57 PMY A 3 15.439 -5.961 13.088 1.00 0.00 C HETATM 121 C58 PMY A 3 15.384 -5.836 11.724 1.00 0.00 C HETATM 122 C59 PMY A 3 15.451 -4.604 11.147 1.00 0.00 C HETATM 123 C60 PMY A 3 15.570 -3.492 11.924 1.00 0.00 C HETATM 124 C61 PMY A 3 15.626 -3.600 13.288 1.00 0.00 C HETATM 0 HO3 PMY A 3 12.958 -17.417 22.940 1.00 0.00 H new HETATM 0 HO2 PMY A 3 14.164 -16.225 15.753 1.00 0.00 H new HETATM 0 HNQ PMY A 3 14.219 -6.628 15.118 1.00 0.00 H new HETATM 0 HNP PMY A 3 10.253 -6.739 17.849 1.00 0.00 H new HETATM 0 HNM PMY A 3 11.322 -15.605 19.629 1.00 0.00 H new HETATM 0 HNL PMY A 3 13.942 -16.835 20.246 1.00 0.00 H new HETATM 0 HNK PMY A 3 14.529 -13.319 19.045 1.00 0.00 H new HETATM 0 HNI PMY A 3 16.979 -17.160 21.187 1.00 0.00 H new HETATM 0 HF2 PMY A 3 8.663 -9.459 21.892 1.00 0.00 H new HETATM 0 HF1 PMY A 3 7.881 -10.923 22.498 1.00 0.00 H new HETATM 0 HEC PMY A 3 17.151 -5.506 16.907 1.00 0.00 H new HETATM 0 HEB PMY A 3 17.342 -6.363 15.359 1.00 0.00 H new HETATM 0 HEA PMY A 3 17.772 -4.641 15.481 1.00 0.00 H new HETATM 0 HDC PMY A 3 13.372 -20.395 20.983 1.00 0.00 H new HETATM 0 HDB PMY A 3 14.532 -19.060 21.179 1.00 0.00 H new HETATM 0 HDA PMY A 3 13.691 -19.724 22.600 1.00 0.00 H new HETATM 0 HD2 PMY A 3 8.456 -13.973 23.302 1.00 0.00 H new HETATM 0 HD1 PMY A 3 7.304 -14.859 22.298 1.00 0.00 H new HETATM 0 HCC PMY A 3 15.840 -17.265 16.668 1.00 0.00 H new HETATM 0 HCB PMY A 3 17.000 -16.176 17.466 1.00 0.00 H new HETATM 0 HCA PMY A 3 16.317 -17.555 18.358 1.00 0.00 H new HETATM 0 HBC PMY A 3 14.172 -12.183 16.287 1.00 0.00 H new HETATM 0 HBB PMY A 3 15.863 -11.629 16.308 1.00 0.00 H new HETATM 0 HBA PMY A 3 15.353 -12.887 15.157 1.00 0.00 H new HETATM 0 HB2 PMY A 3 12.121 -16.884 26.330 1.00 0.00 H new HETATM 0 HB1 PMY A 3 10.638 -16.095 26.876 1.00 0.00 H new HETATM 0 HAC PMY A 3 10.469 -8.856 20.385 1.00 0.00 H new HETATM 0 HAB PMY A 3 10.961 -8.462 22.049 1.00 0.00 H new HETATM 0 HAA PMY A 3 12.191 -8.882 20.834 1.00 0.00 H new HETATM 0 HA2 PMY A 3 11.737 -13.257 28.068 1.00 0.00 H new HETATM 0 HA1 PMY A 3 10.305 -12.335 27.598 1.00 0.00 H new HETATM 0 H8X PMY A 3 14.796 -6.040 17.957 1.00 0.00 H new HETATM 0 H8E PMY A 3 13.694 -7.249 17.327 1.00 0.00 H new HETATM 0 H7X PMY A 3 13.084 -4.226 17.409 1.00 0.00 H new HETATM 0 H7E PMY A 3 12.502 -5.384 18.589 1.00 0.00 H new HETATM 0 H6X PMY A 3 11.924 -5.705 15.604 1.00 0.00 H new HETATM 0 H6E PMY A 3 10.883 -4.756 16.647 1.00 0.00 H new HETATM 0 H61 PMY A 3 15.720 -2.703 13.901 1.00 0.00 H new HETATM 0 H60 PMY A 3 15.621 -2.509 11.457 1.00 0.00 H new HETATM 0 H6 PMY A 3 11.112 -15.065 21.657 1.00 0.00 H new HETATM 0 H5X PMY A 3 10.210 -15.261 24.391 1.00 0.00 H new HETATM 0 H5E PMY A 3 10.884 -16.597 23.478 1.00 0.00 H new HETATM 0 H59 PMY A 3 15.409 -4.508 10.062 1.00 0.00 H new HETATM 0 H58 PMY A 3 15.286 -6.724 11.100 1.00 0.00 H new HETATM 0 H57 PMY A 3 15.384 -6.950 13.543 1.00 0.00 H new HETATM 0 H54 PMY A 3 15.387 -4.094 15.952 1.00 0.00 H new HETATM 0 H47 PMY A 3 9.044 -8.228 18.495 1.00 0.00 H new HETATM 0 H44 PMY A 3 11.616 -12.705 15.168 1.00 0.00 H new HETATM 0 H3X PMY A 3 13.596 -13.821 24.806 1.00 0.00 H new HETATM 0 H3E PMY A 3 13.677 -15.571 24.843 1.00 0.00 H new HETATM 0 H38 PMY A 3 11.551 -18.931 21.745 1.00 0.00 H new HETATM 0 H37 PMY A 3 12.408 -18.979 19.204 1.00 0.00 H new HETATM 0 H34 PMY A 3 15.186 -15.401 19.041 1.00 0.00 H new HETATM 0 H33 PMY A 3 13.617 -14.391 17.208 1.00 0.00 H new HETATM 0 H31 PMY A 3 16.583 -13.908 17.052 1.00 0.00 H new HETATM 0 H2X PMY A 3 9.113 -16.867 17.427 1.00 0.00 H new HETATM 0 H2E PMY A 3 7.772 -15.779 17.727 1.00 0.00 H new HETATM 0 H29 PMY A 3 14.703 -16.557 22.235 1.00 0.00 H new HETATM 0 H28 PMY A 3 18.289 -15.014 20.611 1.00 0.00 H new HETATM 0 H2 PMY A 3 12.920 -14.431 26.507 1.00 0.00 H new HETATM 0 H1X PMY A 3 8.531 -16.502 19.894 1.00 0.00 H new HETATM 0 H1E PMY A 3 9.085 -14.849 19.715 1.00 0.00 H new HETATM 0 H14 PMY A 3 17.788 -12.516 20.685 1.00 0.00 H new HETATM 0 H13 PMY A 3 16.039 -10.660 20.737 1.00 0.00 H new HETATM 190 CO 3CO A 4 13.738 -13.464 22.038 1.00 0.00 CO HETATM 191 O1 PEO A 5 13.150 -14.394 20.378 1.00 0.00 O HETATM 192 O2 PEO A 5 12.393 -13.615 19.400 1.00 0.00 O CONECT 1 2 8 CONECT 2 1 3 11 73 CONECT 3 2 4 12 23 CONECT 4 3 5 6 13 CONECT 5 4 14 CONECT 6 4 7 8 15 CONECT 7 6 16 CONECT 8 1 6 9 17 CONECT 9 8 10 18 19 CONECT 10 9 20 CONECT 11 2 CONECT 12 3 CONECT 13 4 CONECT 14 5 CONECT 15 6 CONECT 16 7 CONECT 17 8 CONECT 18 9 CONECT 19 9 CONECT 20 10 CONECT 21 22 33 CONECT 22 21 23 24 36 CONECT 23 3 22 CONECT 24 22 25 26 37 CONECT 25 24 38 CONECT 26 24 27 31 39 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 40 41 190 CONECT 31 26 32 33 42 CONECT 32 31 43 CONECT 33 21 31 34 44 CONECT 34 33 35 45 46 CONECT 35 34 47 CONECT 36 22 CONECT 37 24 CONECT 38 25 CONECT 39 26 CONECT 40 30 CONECT 41 30 CONECT 42 31 CONECT 43 32 CONECT 44 33 CONECT 45 34 CONECT 46 34 CONECT 47 35 CONECT 48 49 125 126 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 127 CONECT 52 51 128 129 CONECT 53 51 54 130 131 CONECT 54 53 59 132 190 CONECT 55 56 133 134 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 135 136 CONECT 59 54 58 60 137 CONECT 60 59 61 63 CONECT 61 60 62 CONECT 62 61 65 66 CONECT 63 60 64 190 CONECT 64 63 65 68 CONECT 65 62 64 67 CONECT 66 62 138 139 CONECT 67 65 140 141 142 CONECT 68 64 69 70 CONECT 69 68 CONECT 70 68 71 190 CONECT 71 70 72 79 143 CONECT 72 71 73 74 144 CONECT 73 2 72 CONECT 74 72 75 76 CONECT 75 74 77 190 CONECT 76 74 78 145 CONECT 77 75 78 146 CONECT 78 76 77 147 CONECT 79 71 80 81 CONECT 80 79 CONECT 81 79 82 148 CONECT 82 81 83 84 149 CONECT 83 82 150 151 152 CONECT 84 82 85 86 153 CONECT 85 84 154 CONECT 86 84 87 88 155 CONECT 87 86 156 157 158 CONECT 88 86 89 90 CONECT 89 88 CONECT 90 88 91 159 CONECT 91 90 92 95 160 CONECT 92 91 93 94 161 CONECT 93 92 162 CONECT 94 92 163 164 165 CONECT 95 91 96 97 CONECT 96 95 CONECT 97 95 98 166 CONECT 98 97 99 167 168 CONECT 99 98 100 169 170 CONECT 100 99 101 103 CONECT 101 100 102 CONECT 102 101 104 171 CONECT 103 100 104 CONECT 104 102 103 105 CONECT 105 104 106 108 CONECT 106 105 107 CONECT 107 106 109 172 CONECT 108 105 109 CONECT 109 107 108 110 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 113 173 CONECT 113 112 114 174 175 CONECT 114 113 115 176 177 CONECT 115 114 116 178 179 CONECT 116 115 118 180 CONECT 117 118 181 182 183 CONECT 118 116 117 119 184 CONECT 119 118 120 124 CONECT 120 119 121 185 CONECT 121 120 122 186 CONECT 122 121 123 187 CONECT 123 122 124 188 CONECT 124 119 123 189 CONECT 125 48 CONECT 126 48 CONECT 127 51 CONECT 128 52 CONECT 129 52 CONECT 130 53 CONECT 131 53 CONECT 132 54 CONECT 133 55 CONECT 134 55 CONECT 135 58 CONECT 136 58 CONECT 137 59 CONECT 138 66 CONECT 139 66 CONECT 140 67 CONECT 141 67 CONECT 142 67 CONECT 143 71 CONECT 144 72 CONECT 145 76 CONECT 146 77 CONECT 147 78 CONECT 148 81 CONECT 149 82 CONECT 150 83 CONECT 151 83 CONECT 152 83 CONECT 153 84 CONECT 154 85 CONECT 155 86 CONECT 156 87 CONECT 157 87 CONECT 158 87 CONECT 159 90 CONECT 160 91 CONECT 161 92 CONECT 162 93 CONECT 163 94 CONECT 164 94 CONECT 165 94 CONECT 166 97 CONECT 167 98 CONECT 168 98 CONECT 169 99 CONECT 170 99 CONECT 171 102 CONECT 172 107 CONECT 173 112 CONECT 174 113 CONECT 175 113 CONECT 176 114 CONECT 177 114 CONECT 178 115 CONECT 179 115 CONECT 180 116 CONECT 181 117 CONECT 182 117 CONECT 183 117 CONECT 184 118 CONECT 185 120 CONECT 186 121 CONECT 187 122 CONECT 188 123 CONECT 189 124 CONECT 190 30 54 63 70 CONECT 190 75 191 CONECT 191 190 192 CONECT 192 191 193 CONECT 193 192 END