USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 83 hydrogens (83 hets) HEADER ANTIBIOTIC 16-NOV-99 1DEY TITLE NMR SOLUTION STRUCTURE OF CO(II)-BLEOMYCIN A2 COMPND MOL_ID: 1; COMPND 2 MOLECULE: BLEOMYCIN A2; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS ANTIBIOTIC EXPDTA SOLUTION NMR AUTHOR T.E.LEHMANN,M.L.SERRANO,L.QUE JR. REVDAT 2 24-FEB-09 1DEY 1 VERSN REVDAT 1 24-APR-00 1DEY 0 JRNL AUTH T.E.LEHMANN,M.L.SERRANO,L.QUE JR. JRNL TITL COORDINATION CHEMISTRY OF CO(II)-BLEOMYCIN: ITS JRNL TITL 2 INVESTIGATION THROUGH NMR AND MOLECULAR DYNAMICS. JRNL REF BIOCHEMISTRY V. 39 3886 2000 JRNL REFN ISSN 0006-2960 JRNL PMID 10747776 JRNL DOI 10.1021/BI991841P REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER_3 97.0 REMARK 3 AUTHORS : BIOSYM/MSI REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 31 T1-DERIVED DISTANCE CONSTRAINTS REMARK 4 REMARK 4 1DEY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-DEC-99. REMARK 100 THE RCSB ID CODE IS RCSB010025. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298; 298 REMARK 210 PH : 6.5; 6.5 REMARK 210 IONIC STRENGTH : NULL; NULL REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 10MM CO(II)-BLM, 100% D2O, REMARK 210 50MM NAOD TO ADJUST PH TO 6.5; REMARK 210 10MM CO(II)-BLM, 90% H2O, 10% REMARK 210 D2O, 50MM NAOH TO ADJUST PH TO REMARK 210 6.5 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-COSY, 2D-TOCSY, 2D-HMQC, REMARK 210 T1 MEASUMENT REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 300 MHZ, 360 MHZ REMARK 210 SPECTROMETER MODEL : VXR500, VXR300, AMX360 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN, BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DISCOVER_3 97.0 REMARK 210 METHOD USED : MOLECULAR DYNAMICS, SIMULATED REMARK 210 ANNEALING 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 AND T1 MEASUMENTS 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 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 CO A 2 CO REMARK 620 N RES CSSEQI ATOM REMARK 620 1 BLM A 1 NC REMARK 620 2 BLM A 1 NG 84.2 REMARK 620 3 BLM A 1 O1 48.5 52.0 REMARK 620 4 BLM A 1 NA 76.4 52.5 29.3 REMARK 620 5 BLM A 1 NJ 94.3 178.3 126.4 126.5 REMARK 620 6 BLM A 1 NB 86.1 87.2 55.0 35.7 92.1 REMARK 620 7 BLM A 1 NH 168.7 85.5 120.8 93.7 96.0 88.9 REMARK 620 8 BLM A 1 O70 96.1 92.9 126.5 144.8 87.9 177.8 89.0 REMARK 620 N 1 2 3 4 5 6 7 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BLM A 1 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CO A 2 HET BLM A 1 179 HET CO A 2 1 HETNAM BLM BLEOMYCIN A2 HETNAM CO COBALT (II) ION HETSYN BLM N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE FORMUL 1 BLM C55 H85 N17 O21 S3 FORMUL 2 CO CO 2+ LINK CO CO A 2 NC BLM A 1 1555 1555 1.99 LINK CO CO A 2 NG BLM A 1 1555 1555 1.94 LINK CO CO A 2 O1 BLM A 1 1555 1555 4.35 LINK CO CO A 2 NA BLM A 1 1555 1555 4.36 LINK CO CO A 2 NJ BLM A 1 1555 1555 2.02 LINK CO CO A 2 NB BLM A 1 1555 1555 2.01 LINK CO CO A 2 NH BLM A 1 1555 1555 1.93 LINK CO CO A 2 O70 BLM A 1 1555 1555 1.96 SITE *** AC1 1 CO A 2 SITE *** AC2 1 BLM A 1 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 1 BLM HNH : A 1 BLM NH : A 2 COCO :(H bumps) USER MOD Single : A 1 BLM C54 :methyl 179:sc= 0 (180deg=-0.000583) USER MOD Single : A 1 BLM C55 :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 BLM O58 : rot 22:sc= 0.157 USER MOD Single : A 1 BLM O59 : rot 180:sc= -0.104 USER MOD Single : A 1 BLM O61 : rot 180:sc= 0 USER MOD Single : A 1 BLM O66 : rot 10:sc= 0.419 USER MOD Single : A 1 BLM O67 : rot 123:sc= 0.0121 USER MOD Single : A 1 BLM O69 : rot -96:sc= -0.0392 USER MOD Single : A 1 BLM OH2 : rot 45:sc= 0.935 USER MOD Single : A 1 BLM OH3 : rot 180:sc= -1.21 USER MOD ----------------------------------------------------------------- HETATM 1 NA BLM A 1 -12.287 28.977 2.806 1.00 0.00 N HETATM 2 C2 BLM A 1 -12.966 29.853 4.935 1.00 0.00 C HETATM 3 C1 BLM A 1 -13.304 29.379 3.533 1.00 0.00 C HETATM 4 O1 BLM A 1 -14.441 29.341 3.100 1.00 0.00 O HETATM 5 NC BLM A 1 -14.317 31.937 5.258 1.00 0.00 N HETATM 6 C3 BLM A 1 -14.120 30.536 5.708 1.00 0.00 C HETATM 7 NB BLM A 1 -11.831 30.818 5.091 1.00 0.00 N HETATM 8 ND BLM A 1 -16.756 34.337 6.122 1.00 0.00 N HETATM 9 C5 BLM A 1 -16.071 33.218 4.120 1.00 0.00 C HETATM 10 C4 BLM A 1 -16.824 33.219 5.424 1.00 0.00 C HETATM 11 O4 BLM A 1 -17.426 32.237 5.832 1.00 0.00 O HETATM 12 C8 BLM A 1 -13.351 32.363 0.588 1.00 0.00 C HETATM 13 C9 BLM A 1 -11.963 32.825 1.028 1.00 0.00 C HETATM 14 C10 BLM A 1 -11.713 32.867 2.350 1.00 0.00 C HETATM 15 NG BLM A 1 -12.820 32.452 3.155 1.00 0.00 N HETATM 16 C7 BLM A 1 -14.013 32.173 2.809 1.00 0.00 C HETATM 17 NE BLM A 1 -14.317 32.070 1.399 1.00 0.00 N HETATM 18 C6 BLM A 1 -15.044 32.077 3.964 1.00 0.00 C HETATM 19 NF BLM A 1 -13.598 32.278 -0.791 1.00 0.00 N HETATM 20 CA BLM A 1 -10.948 33.236 -0.012 1.00 0.00 C HETATM 21 C12 BLM A 1 -10.513 33.345 3.158 1.00 0.00 C HETATM 22 O12 BLM A 1 -9.478 33.734 2.634 1.00 0.00 O HETATM 23 NH BLM A 1 -10.727 33.278 4.506 1.00 0.00 N HETATM 24 C13 BLM A 1 -9.558 33.666 5.396 1.00 0.00 C HETATM 25 C30 BLM A 1 -8.592 32.583 5.839 1.00 0.00 C HETATM 26 O30 BLM A 1 -7.608 32.853 6.523 1.00 0.00 O HETATM 27 C14 BLM A 1 -10.005 34.377 6.694 1.00 0.00 C HETATM 28 C27 BLM A 1 -11.052 33.664 7.519 1.00 0.00 C HETATM 29 OH1 BLM A 1 -10.361 35.745 6.467 1.00 0.00 O HETATM 30 NJ BLM A 1 -12.194 32.944 7.026 1.00 0.00 N HETATM 31 C28 BLM A 1 -11.149 33.616 8.847 1.00 0.00 C HETATM 32 C29 BLM A 1 -12.968 32.700 8.023 1.00 0.00 C HETATM 33 NI BLM A 1 -12.351 33.059 9.200 1.00 0.00 N HETATM 34 NK BLM A 1 -8.937 31.338 5.497 1.00 0.00 N HETATM 35 C34 BLM A 1 -10.074 29.718 7.922 1.00 0.00 C HETATM 36 C36 BLM A 1 -11.130 28.709 8.333 1.00 0.00 C HETATM 37 O36 BLM A 1 -10.852 27.521 8.448 1.00 0.00 O HETATM 38 OH2 BLM A 1 -8.539 28.035 7.201 1.00 0.00 O HETATM 39 C31 BLM A 1 -8.274 30.126 6.001 1.00 0.00 C HETATM 40 CB BLM A 1 -7.583 29.486 4.789 1.00 0.00 C HETATM 41 C33 BLM A 1 -9.253 29.164 6.725 1.00 0.00 C HETATM 42 CC BLM A 1 -9.206 30.159 9.121 1.00 0.00 C HETATM 43 NL BLM A 1 -12.371 29.187 8.514 1.00 0.00 N HETATM 44 C37 BLM A 1 -13.563 28.306 8.680 1.00 0.00 C HETATM 45 C40 BLM A 1 -13.966 27.555 7.419 1.00 0.00 C HETATM 46 O40 BLM A 1 -14.955 27.843 6.753 1.00 0.00 O HETATM 47 C38 BLM A 1 -14.718 29.081 9.349 1.00 0.00 C HETATM 48 OH3 BLM A 1 -15.019 30.280 8.654 1.00 0.00 O HETATM 49 CD BLM A 1 -14.403 29.446 10.798 1.00 0.00 C HETATM 50 NM BLM A 1 -13.117 26.578 7.084 1.00 0.00 N HETATM 51 C42 BLM A 1 -12.201 24.701 5.729 1.00 0.00 C HETATM 52 C49 BLM A 1 -11.199 28.908 -0.451 1.00 0.00 C HETATM 53 O49 BLM A 1 -12.387 28.693 -0.214 1.00 0.00 O HETATM 54 C43 BLM A 1 -10.992 25.314 5.067 1.00 0.00 C HETATM 55 C41 BLM A 1 -13.365 25.671 5.957 1.00 0.00 C HETATM 56 S43 BLM A 1 -9.429 25.108 5.768 1.00 0.00 S HETATM 57 C44 BLM A 1 -8.734 25.986 4.466 1.00 0.00 C HETATM 58 C45 BLM A 1 -9.646 26.377 3.574 1.00 0.00 C HETATM 59 NN BLM A 1 -10.975 25.977 3.975 1.00 0.00 N HETATM 60 C47 BLM A 1 -8.775 28.483 0.406 1.00 0.00 C HETATM 61 C48 BLM A 1 -10.110 28.354 0.430 1.00 0.00 C HETATM 62 NO BLM A 1 -10.493 27.536 1.561 1.00 0.00 N HETATM 63 C46 BLM A 1 -9.533 27.149 2.311 1.00 0.00 C HETATM 64 S46 BLM A 1 -8.003 27.643 1.693 1.00 0.00 S HETATM 65 NP BLM A 1 -10.797 29.652 -1.494 1.00 0.00 N HETATM 66 C50 BLM A 1 -11.701 30.123 -2.555 1.00 0.00 C HETATM 67 C51 BLM A 1 -11.188 31.386 -3.262 1.00 0.00 C HETATM 68 C52 BLM A 1 -12.213 32.004 -4.231 1.00 0.00 C HETATM 69 S53 BLM A 1 -11.530 33.472 -5.069 1.00 0.00 S HETATM 70 C55 BLM A 1 -11.935 34.760 -3.847 1.00 0.00 C HETATM 71 C54 BLM A 1 -12.878 33.773 -6.251 1.00 0.00 C HETATM 72 O59 BLM A 1 -9.370 39.332 9.195 1.00 0.00 O HETATM 73 O58 BLM A 1 -12.118 37.764 7.304 1.00 0.00 O HETATM 74 C61 BLM A 1 -9.455 36.709 10.559 1.00 0.00 C HETATM 75 O61 BLM A 1 -10.350 37.157 11.560 1.00 0.00 O HETATM 76 O56 BLM A 1 -9.886 38.365 5.109 1.00 0.00 O HETATM 77 C60 BLM A 1 -9.981 36.953 9.147 1.00 0.00 C HETATM 78 O62 BLM A 1 -8.991 36.550 8.189 1.00 0.00 O HETATM 79 C63 BLM A 1 -9.367 36.714 6.817 1.00 0.00 C HETATM 80 C57 BLM A 1 -9.805 38.163 6.531 1.00 0.00 C HETATM 81 C58 BLM A 1 -10.951 38.566 7.480 1.00 0.00 C HETATM 82 C59 BLM A 1 -10.429 38.410 8.920 1.00 0.00 C HETATM 83 C69 BLM A 1 -12.198 38.766 4.330 1.00 0.00 C HETATM 84 C68 BLM A 1 -12.111 37.321 3.846 1.00 0.00 C HETATM 85 C67 BLM A 1 -11.645 37.358 2.376 1.00 0.00 C HETATM 86 C65 BLM A 1 -10.314 38.149 2.246 1.00 0.00 C HETATM 87 O64 BLM A 1 -10.258 39.353 3.036 1.00 0.00 O HETATM 88 C64 BLM A 1 -10.744 39.265 4.386 1.00 0.00 C HETATM 89 O68 BLM A 1 -13.349 36.627 4.119 1.00 0.00 O HETATM 90 O67 BLM A 1 -11.492 36.060 1.806 1.00 0.00 O HETATM 91 O69 BLM A 1 -13.030 39.564 3.471 1.00 0.00 O HETATM 92 NQ BLM A 1 -13.704 34.948 2.836 1.00 0.00 N HETATM 93 C70 BLM A 1 -13.355 35.315 4.046 1.00 0.00 C HETATM 94 O70 BLM A 1 -13.071 34.586 4.987 1.00 0.00 O HETATM 95 O66 BLM A 1 -10.088 37.381 -0.092 1.00 0.00 O HETATM 96 C66 BLM A 1 -10.028 38.513 0.777 1.00 0.00 C HETATM 0 HO69 BLM A 1 -12.470 40.040 2.823 1.00 0.00 H new HETATM 0 HO67 BLM A 1 -12.054 35.985 1.007 1.00 0.00 H new HETATM 0 HO66 BLM A 1 -10.451 36.613 0.396 1.00 0.00 H new HETATM 0 HO61 BLM A 1 -9.968 36.977 12.444 1.00 0.00 H new HETATM 0 HO59 BLM A 1 -9.685 40.247 9.040 1.00 0.00 H new HETATM 0 HO58 BLM A 1 -11.870 36.912 6.888 1.00 0.00 H new HETATM 0 HNQ2 BLM A 1 -13.761 33.957 2.600 1.00 0.00 H new HETATM 0 HNQ1 BLM A 1 -13.918 35.653 2.131 1.00 0.00 H new HETATM 0 H662 BLM A 1 -10.749 39.260 0.445 1.00 0.00 H new HETATM 0 H661 BLM A 1 -9.041 38.969 0.705 1.00 0.00 H new HETATM 0 H612 BLM A 1 -8.498 37.217 10.679 1.00 0.00 H new HETATM 0 H611 BLM A 1 -9.269 35.644 10.694 1.00 0.00 H new HETATM 0 H553 BLM A 1 -11.583 35.727 -4.207 1.00 0.00 H new HETATM 0 H552 BLM A 1 -13.015 34.798 -3.702 1.00 0.00 H new HETATM 0 H551 BLM A 1 -11.450 34.528 -2.899 1.00 0.00 H new HETATM 0 H543 BLM A 1 -12.647 34.655 -6.849 1.00 0.00 H new HETATM 0 H542 BLM A 1 -12.987 32.909 -6.906 1.00 0.00 H new HETATM 0 H541 BLM A 1 -13.809 33.936 -5.708 1.00 0.00 H new HETATM 0 H522 BLM A 1 -12.507 31.263 -4.974 1.00 0.00 H new HETATM 0 H521 BLM A 1 -13.114 32.281 -3.683 1.00 0.00 H new HETATM 0 H512 BLM A 1 -10.915 32.128 -2.512 1.00 0.00 H new HETATM 0 H511 BLM A 1 -10.280 31.141 -3.813 1.00 0.00 H new HETATM 0 H502 BLM A 1 -11.834 29.330 -3.291 1.00 0.00 H new HETATM 0 H501 BLM A 1 -12.682 30.327 -2.125 1.00 0.00 H new HETATM 0 HO3 BLM A 1 -15.756 30.743 9.105 1.00 0.00 H new HETATM 0 HO2 BLM A 1 -9.133 27.478 7.746 1.00 0.00 H new HETATM 0 HNP BLM A 1 -9.811 29.905 -1.554 1.00 0.00 H new HETATM 0 HNM BLM A 1 -12.265 26.458 7.632 1.00 0.00 H new HETATM 0 HNL BLM A 1 -12.505 30.198 8.539 1.00 0.00 H new HETATM 0 HNK BLM A 1 -9.711 31.221 4.843 1.00 0.00 H new HETATM 0 HNI BLM A 1 -12.715 32.935 10.145 1.00 0.00 H new HETATM 0 HNC BLM A 1 -13.982 32.739 5.791 1.00 0.00 H new HETATM 0 HF2 BLM A 1 -12.864 32.520 -1.456 1.00 0.00 H new HETATM 0 HF1 BLM A 1 -14.512 31.974 -1.128 1.00 0.00 H new HETATM 0 HDC BLM A 1 -13.512 30.072 10.830 1.00 0.00 H new HETATM 0 HDB BLM A 1 -15.244 29.990 11.227 1.00 0.00 H new HETATM 0 HDA BLM A 1 -14.228 28.536 11.373 1.00 0.00 H new HETATM 0 HD2 BLM A 1 -16.218 35.128 5.767 1.00 0.00 H new HETATM 0 HD1 BLM A 1 -17.242 34.410 7.016 1.00 0.00 H new HETATM 0 HCC BLM A 1 -8.703 29.290 9.545 1.00 0.00 H new HETATM 0 HCB BLM A 1 -8.462 30.881 8.785 1.00 0.00 H new HETATM 0 HCA BLM A 1 -9.840 30.617 9.880 1.00 0.00 H new HETATM 0 HBC BLM A 1 -8.329 29.241 4.033 1.00 0.00 H new HETATM 0 HBB BLM A 1 -6.859 30.186 4.372 1.00 0.00 H new HETATM 0 HBA BLM A 1 -7.070 28.576 5.101 1.00 0.00 H new HETATM 0 HB2 BLM A 1 -11.575 31.159 6.018 1.00 0.00 H new HETATM 0 HB1 BLM A 1 -11.314 31.135 4.270 1.00 0.00 H new HETATM 0 HAC BLM A 1 -10.751 32.397 -0.679 1.00 0.00 H new HETATM 0 HAB BLM A 1 -11.338 34.075 -0.589 1.00 0.00 H new HETATM 0 HAA BLM A 1 -10.022 33.533 0.481 1.00 0.00 H new HETATM 0 HA2 BLM A 1 -11.344 28.997 3.194 1.00 0.00 H new HETATM 0 HA1 BLM A 1 -12.440 28.645 1.854 1.00 0.00 H new HETATM 0 H69 BLM A 1 -12.670 38.841 5.309 1.00 0.00 H new HETATM 0 H68 BLM A 1 -11.372 36.729 4.386 1.00 0.00 H new HETATM 0 H67 BLM A 1 -12.432 37.864 1.817 1.00 0.00 H new HETATM 0 H65 BLM A 1 -9.553 37.472 2.634 1.00 0.00 H new HETATM 0 H64 BLM A 1 -10.732 40.227 4.898 1.00 0.00 H new HETATM 0 H63 BLM A 1 -8.502 36.534 6.179 1.00 0.00 H new HETATM 0 H60 BLM A 1 -10.876 36.345 9.014 1.00 0.00 H new HETATM 0 H6 BLM A 1 -15.642 31.208 3.688 1.00 0.00 H new HETATM 0 H5X BLM A 1 -16.789 33.155 3.302 1.00 0.00 H new HETATM 0 H5E BLM A 1 -15.552 34.171 4.016 1.00 0.00 H new HETATM 0 H59 BLM A 1 -11.236 38.643 9.615 1.00 0.00 H new HETATM 0 H58 BLM A 1 -11.245 39.593 7.262 1.00 0.00 H new HETATM 0 H57 BLM A 1 -9.074 38.927 6.796 1.00 0.00 H new HETATM 0 H53 BLM A 1 -10.308 33.410 -5.508 1.00 0.00 H new HETATM 0 H47 BLM A 1 -8.237 29.058 -0.348 1.00 0.00 H new HETATM 0 H44 BLM A 1 -7.669 26.200 4.378 1.00 0.00 H new HETATM 0 H3X BLM A 1 -15.041 29.972 5.562 1.00 0.00 H new HETATM 0 H3E BLM A 1 -13.903 30.522 6.776 1.00 0.00 H new HETATM 0 H38 BLM A 1 -15.575 28.408 9.320 1.00 0.00 H new HETATM 0 H37 BLM A 1 -13.276 27.503 9.359 1.00 0.00 H new HETATM 0 H34 BLM A 1 -10.563 30.630 7.579 1.00 0.00 H new HETATM 0 H33 BLM A 1 -9.987 28.945 5.950 1.00 0.00 H new HETATM 0 H31 BLM A 1 -7.543 30.372 6.771 1.00 0.00 H new HETATM 0 H2X BLM A 1 -12.552 23.871 5.116 1.00 0.00 H new HETATM 0 H2E BLM A 1 -11.900 24.283 6.690 1.00 0.00 H new HETATM 0 H29 BLM A 1 -13.967 32.271 7.947 1.00 0.00 H new HETATM 0 H28 BLM A 1 -10.389 33.966 9.546 1.00 0.00 H new HETATM 0 H2 BLM A 1 -12.700 28.876 5.339 1.00 0.00 H new HETATM 0 H1X BLM A 1 -14.277 25.104 6.143 1.00 0.00 H new HETATM 0 H1E BLM A 1 -13.532 26.255 5.052 1.00 0.00 H new HETATM 0 H14 BLM A 1 -9.110 34.344 7.315 1.00 0.00 H new HETATM 0 H13 BLM A 1 -9.022 34.313 4.702 1.00 0.00 H new HETATM 180 CO CO A 2 -12.494 32.713 5.044 1.00 0.00 CO CONECT 1 3 97 98 180 CONECT 2 3 6 7 99 CONECT 3 1 2 4 CONECT 4 3 180 CONECT 5 6 18 100 180 CONECT 6 2 5 101 102 CONECT 7 2 103 104 180 CONECT 8 10 105 106 CONECT 9 10 18 107 108 CONECT 10 8 9 11 CONECT 11 10 CONECT 12 13 17 19 CONECT 13 12 14 20 CONECT 14 13 15 21 CONECT 15 14 16 180 CONECT 16 15 17 18 CONECT 17 12 16 CONECT 18 5 9 16 109 CONECT 19 12 110 111 CONECT 20 13 112 113 114 CONECT 21 14 22 23 CONECT 22 21 CONECT 23 21 24 180 CONECT 24 23 25 27 115 CONECT 25 24 26 34 CONECT 26 25 CONECT 27 24 28 29 116 CONECT 28 27 30 31 CONECT 29 27 79 CONECT 30 28 32 180 CONECT 31 28 33 117 CONECT 32 30 33 118 CONECT 33 31 32 119 CONECT 34 25 39 120 CONECT 35 36 41 42 121 CONECT 36 35 37 43 CONECT 37 36 CONECT 38 41 122 CONECT 39 34 40 41 123 CONECT 40 39 124 125 126 CONECT 41 35 38 39 127 CONECT 42 35 128 129 130 CONECT 43 36 44 131 CONECT 44 43 45 47 132 CONECT 45 44 46 50 CONECT 46 45 CONECT 47 44 48 49 133 CONECT 48 47 134 CONECT 49 47 135 136 137 CONECT 50 45 55 138 CONECT 51 54 55 139 140 CONECT 52 53 61 65 CONECT 53 52 CONECT 54 51 56 59 CONECT 55 50 51 141 142 CONECT 56 54 57 CONECT 57 56 58 143 CONECT 58 57 59 63 CONECT 59 54 58 CONECT 60 61 64 144 CONECT 61 52 60 62 CONECT 62 61 63 CONECT 63 58 62 64 CONECT 64 60 63 CONECT 65 52 66 145 CONECT 66 65 67 146 147 CONECT 67 66 68 148 149 CONECT 68 67 69 150 151 CONECT 69 68 70 71 CONECT 70 69 152 153 154 CONECT 71 69 155 156 157 CONECT 72 82 158 CONECT 73 81 159 CONECT 74 75 77 160 161 CONECT 75 74 162 CONECT 76 80 88 CONECT 77 74 78 82 163 CONECT 78 77 79 CONECT 79 29 78 80 164 CONECT 80 76 79 81 165 CONECT 81 73 80 82 166 CONECT 82 72 77 81 167 CONECT 83 84 88 91 168 CONECT 84 83 85 89 169 CONECT 85 84 86 90 170 CONECT 86 85 87 96 171 CONECT 87 86 88 CONECT 88 76 83 87 172 CONECT 89 84 93 CONECT 90 85 173 CONECT 91 83 174 CONECT 92 93 175 176 CONECT 93 89 92 94 CONECT 94 93 180 CONECT 95 96 177 CONECT 96 86 95 178 179 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 5 CONECT 101 6 CONECT 102 6 CONECT 103 7 CONECT 104 7 CONECT 105 8 CONECT 106 8 CONECT 107 9 CONECT 108 9 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 20 CONECT 113 20 CONECT 114 20 CONECT 115 24 CONECT 116 27 CONECT 117 31 CONECT 118 32 CONECT 119 33 CONECT 120 34 CONECT 121 35 CONECT 122 38 CONECT 123 39 CONECT 124 40 CONECT 125 40 CONECT 126 40 CONECT 127 41 CONECT 128 42 CONECT 129 42 CONECT 130 42 CONECT 131 43 CONECT 132 44 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 49 CONECT 137 49 CONECT 138 50 CONECT 139 51 CONECT 140 51 CONECT 141 55 CONECT 142 55 CONECT 143 57 CONECT 144 60 CONECT 145 65 CONECT 146 66 CONECT 147 66 CONECT 148 67 CONECT 149 67 CONECT 150 68 CONECT 151 68 CONECT 152 70 CONECT 153 70 CONECT 154 70 CONECT 155 71 CONECT 156 71 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 74 CONECT 162 75 CONECT 163 77 CONECT 164 79 CONECT 165 80 CONECT 166 81 CONECT 167 82 CONECT 168 83 CONECT 169 84 CONECT 170 85 CONECT 171 86 CONECT 172 88 CONECT 173 90 CONECT 174 91 CONECT 175 92 CONECT 176 92 CONECT 177 95 CONECT 178 96 CONECT 179 96 CONECT 180 1 4 5 7 CONECT 180 15 23 30 94 END