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HEADER DEOXYRIBONUCLEIC ACID 21-JAN-93 110D 110D
COMPND /DNA$ (5'-$D(*CP*GP*GP*CP*CP*G)-3') COMPLEX WITH DAUNOMYCIN 110D
SOURCE SYNTHETIC 110D
AUTHOR G.A.LEONARD,T.W.HAMBLEY,K.MCAULEY-HECHT,T.BROWN,W.N.HUNTER 110D
REVDAT 1 15-APR-93 110D 0 110D
JRNL AUTH G.A.LEONARD,T.W.HAMBLEY,K.MCAULEY-HECHT,T.BROWN, 110D
JRNL AUTH 2 W.N.HUNTER 110D
JRNL TITL ANTHRACYCLINE BINDING TO UNFAVOURABLE BASE-PAIR 110D
JRNL TITL 2 TRIPLET SITES: THE STRUCTURES OF THE 110D
JRNL TITL 3 DNA(SLASH)ANTHRACYCLINE COMPLEXES 110D
JRNL TITL 4 D(CGGCCG)(SLASH)DAUNOMYCIN AND 110D
JRNL TITL 5 D(TGGCCA)(SLASH)ADRIAMYCIN 110D
JRNL REF TO BE PUBLISHED 110D
JRNL REFN 353 110D
REMARK 1 110D
REMARK 2 110D
REMARK 2 RESOLUTION. 1.9 ANGSTROMS. 110D
REMARK 3 110D
REMARK 3 REFINEMENT. BY THE KONNERT-HENDRICKSON REFINEMENT WITH 110D
REMARK 3 PROGRAM *NUCLSQ* (E.WESTHOF, P.DUMAS, D.MORAS, 110D
REMARK 3 J.MOL.BIOL., V. 184, P. 119, 1985). IN ADDITION, A 110D
REMARK 3 SIMULATED ANNEALING PROTOCOL (A.T.BRUENGER, M.KARPLUS, 110D
REMARK 3 G.A.PETSKO, ACTA. CRYSTALLOGR.,V. A45, P. 50, 1989, AND 110D
REMARK 3 A.T.BRUENGER, X-PLOR V2.1 MANUAL, YALE UNIVERSITY PRESS, 110D
REMARK 3 NEW HAVEN, CT, 1990) WAS EMPLOYED. THE MINIMUM B-VALUE 110D
REMARK 3 SET TO BE 2.0 ANGSTROMS**2. THE R VALUE IS 0.208 FOR 110D
REMARK 3 1108 REFLECTIONS IN THE RESOLUTION RANGE 7.0 TO 1.90 110D
REMARK 3 ANGSTROMS WITH FOBS .GT. 2.0* SIGMA(FOBS). 110D
REMARK 3 110D
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 110D
REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 110D
REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 110D
REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 110D
REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 110D
REMARK 3 SUGAR-BASE BOND DISTANCE 0.022(0.017) 110D
REMARK 3 SUGAR-BASE BOND ANGLE DISTANCE 0.054(0.030) 110D
REMARK 3 PHOSPHATE BOND DISTANCE 0.040(0.025) 110D
REMARK 3 PHOSPHATE BOND ANGLE DISTANCE 0.062(0.030) 110D
REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.016(0.015) 110D
REMARK 3 NON-BOUNDED CONTACT RESTRAINTS (ANGSTROMS) 110D
REMARK 3 SINGLE TORSION CONTACT 0.069(0.063) 110D
REMARK 3 MULTIPLE TORSION CONTACT 0.135(0.063) 110D
REMARK 3 HYDROGEN BONDS (0.063) 110D
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 110D
REMARK 3 SUGAR-BASE BOND 9.9(8.0) 110D
REMARK 3 SUGAR-BASE ANGLE 12.4(12.0) 110D
REMARK 3 PHOSPHATE BOND 12.6(12.0) 110D
REMARK 3 PHOSPHATE BOND ANGLE 14.24(12.0) 110D
REMARK 4 110D
REMARK 4 THE MOLECULE CONSISTS OF TWO CHAINS OF DNA AND TWO 110D
REMARK 4 DAUNOMYCIN MOLECULES. THIS ENTRY REPRESENTS THE 110D
REMARK 4 CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF ONE 110D
REMARK 4 CHAIN OF DNA AND ONE DRUG MOLECULE. TO GENERATE THE 110D
REMARK 4 COMPLETE MOLECULE APPLY THE FOLLOWING SYMMETRY OPERATION 110D
REMARK 4 TO THE COORDINATES IN THIS ENTRY 110D
REMARK 4 110D
REMARK 4 0.0 -1.0 0.0 0.0 110D
REMARK 4 -1.0 0.0 0.0 0.0 110D
REMARK 4 0.0 0.0 -1.0 26.675 110D
REMARK 4 110D
REMARK 5 110D
REMARK 5 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS 110D
REMARK 5 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE MOIETY RATHER 110D
REMARK 5 THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING OXYGEN 110D
REMARK 5 ATOM IS LABELLED O4* INSTEAD OF O1*. 110D
SEQRES 1 A 6 C G G C C G 110D
HET DM1 7 38 DAUNOMYCIN 110D
FORMUL 2 DM1 C27 H30 N1 O10 110D
FORMUL 3 HOH *49(H2 O1) 110D
CRYST1 28.070 28.070 53.350 90.00 90.00 90.00 P 41 21 2 8 110D
ORIGX1 1.000000 0.000000 0.000000 0.00000 110D
ORIGX2 0.000000 1.000000 0.000000 0.00000 110D
ORIGX3 0.000000 0.000000 1.000000 0.00000 110D
SCALE1 0.035625 0.000000 0.000000 0.00000 110D
SCALE2 0.000000 0.035625 0.000000 0.00000 110D
SCALE3 0.000000 0.000000 0.018744 0.00000 110D
ATOM 1 O5* C A 1 -19.029 20.418 23.202 1.00 33.16 110D
ATOM 2 C5* C A 1 -18.133 21.255 23.991 1.00 45.58 110D
ATOM 3 C4* C A 1 -16.884 20.415 24.146 1.00 31.91 110D
ATOM 4 O4* C A 1 -17.008 19.183 24.781 1.00 34.69 110D
ATOM 5 C3* C A 1 -16.118 20.132 22.850 1.00 51.36 110D
ATOM 6 O3* C A 1 -15.253 21.145 22.594 1.00 63.33 110D
ATOM 7 C2* C A 1 -15.596 18.714 22.978 1.00 44.64 110D
ATOM 8 C1* C A 1 -15.947 18.260 24.376 1.00 21.42 110D
ATOM 9 N1 C A 1 -16.429 16.895 24.472 1.00 16.02 110D
ATOM 10 C2 C A 1 -15.517 15.882 24.701 1.00 12.97 110D
ATOM 11 O2 C A 1 -14.318 16.042 24.813 1.00 14.18 110D
ATOM 12 N3 C A 1 -15.958 14.602 24.776 1.00 6.27 110D
ATOM 13 C4 C A 1 -17.308 14.327 24.728 1.00 5.01 110D
ATOM 14 N4 C A 1 -17.740 13.089 24.888 1.00 5.11 110D
ATOM 15 C5 C A 1 -18.257 15.368 24.520 1.00 24.25 110D
ATOM 16 C6 C A 1 -17.774 16.595 24.397 1.00 26.82 110D
ATOM 17 P G A 2 -14.515 22.133 21.676 1.00 75.83 110D
ATOM 18 O1P G A 2 -13.707 22.973 22.642 1.00 65.44 110D
ATOM 19 O2P G A 2 -15.377 23.085 20.865 1.00 69.51 110D
ATOM 20 O5* G A 2 -13.678 21.103 20.732 1.00 58.22 110D
ATOM 21 C5* G A 2 -12.463 20.494 21.127 1.00 33.03 110D
ATOM 22 C4* G A 2 -11.899 19.697 19.969 1.00 22.35 110D
ATOM 23 O4* G A 2 -12.805 18.655 19.862 1.00 21.87 110D
ATOM 24 C3* G A 2 -11.820 20.295 18.571 1.00 32.60 110D
ATOM 25 O3* G A 2 -10.599 19.860 17.926 1.00 48.60 110D
ATOM 26 C2* G A 2 -13.151 19.834 17.904 1.00 21.39 110D
ATOM 27 C1* G A 2 -13.086 18.414 18.475 1.00 24.79 110D
ATOM 28 N9 G A 2 -14.257 17.547 18.411 1.00 12.46 110D
ATOM 29 C8 G A 2 -15.568 17.892 18.395 1.00 14.49 110D
ATOM 30 N7 G A 2 -16.348 16.831 18.320 1.00 15.19 110D
ATOM 31 C5 G A 2 -15.565 15.714 18.267 1.00 4.73 110D
ATOM 32 C6 G A 2 -15.809 14.344 18.171 1.00 9.56 110D
ATOM 33 O6 G A 2 -16.912 13.855 18.091 1.00 6.46 110D
ATOM 34 N1 G A 2 -14.740 13.504 18.171 1.00 7.94 110D
ATOM 35 C2 G A 2 -13.471 14.063 18.235 1.00 2.34 110D
ATOM 36 N2 G A 2 -12.429 13.213 18.240 1.00 2.00 110D
ATOM 37 N3 G A 2 -13.154 15.346 18.326 1.00 20.84 110D
ATOM 38 C4 G A 2 -14.251 16.137 18.347 1.00 17.35 110D
ATOM 39 P G A 3 -9.836 20.881 16.976 1.00 54.31 110D
ATOM 40 O1P G A 3 -10.546 20.755 15.669 1.00 69.40 110D
ATOM 41 O2P G A 3 -9.920 22.268 17.563 1.00 16.66 110D
ATOM 42 O5* G A 3 -8.311 20.561 16.939 1.00 23.11 110D
ATOM 43 C5* G A 3 -7.860 19.537 17.835 1.00 15.18 110D
ATOM 44 C4* G A 3 -7.489 18.380 16.912 1.00 27.56 110D
ATOM 45 O4* G A 3 -8.609 17.496 16.848 1.00 20.36 110D
ATOM 46 C3* G A 3 -7.144 18.745 15.471 1.00 15.85 110D
ATOM 47 O3* G A 3 -6.125 17.926 15.002 1.00 28.99 110D
ATOM 48 C2* G A 3 -8.483 18.459 14.709 1.00 23.83 110D
ATOM 49 C1* G A 3 -8.974 17.257 15.466 1.00 15.37 110D
ATOM 50 N9 G A 3 -10.428 17.103 15.295 1.00 10.44 110D
ATOM 51 C8 G A 3 -11.447 17.956 15.279 1.00 8.67 110D
ATOM 52 N7 G A 3 -12.668 17.387 15.146 1.00 6.41 110D
ATOM 53 C5 G A 3 -12.376 16.034 15.109 1.00 12.31 110D
ATOM 54 C6 G A 3 -13.232 14.916 15.002 1.00 8.94 110D
ATOM 55 O6 G A 3 -14.456 14.759 14.885 1.00 14.38 110D
ATOM 56 N1 G A 3 -12.522 13.740 15.077 1.00 2.00 110D
ATOM 57 C2 G A 3 -11.172 13.670 15.135 1.00 7.33 110D
ATOM 58 N2 G A 3 -10.779 12.429 15.093 1.00 2.00 110D
ATOM 59 N3 G A 3 -10.333 14.653 15.237 1.00 12.94 110D
ATOM 60 C4 G A 3 -11.012 15.823 15.210 1.00 12.53 110D
ATOM 61 P C A 4 -5.106 18.100 13.802 1.00 27.47 110D
ATOM 62 O1P C A 4 -5.134 19.481 13.359 1.00 33.52 110D
ATOM 63 O2P C A 4 -3.840 17.693 14.613 1.00 11.86 110D
ATOM 64 O5* C A 4 -5.359 16.766 12.932 1.00 19.02 110D
ATOM 65 C5* C A 4 -4.806 15.500 13.412 1.00 9.30 110D
ATOM 66 C4* C A 4 -5.673 14.450 12.793 1.00 22.38 110D
ATOM 67 O4* C A 4 -7.015 14.672 13.017 1.00 19.58 110D
ATOM 68 C3* C A 4 -5.535 14.504 11.278 1.00 41.63 110D
ATOM 69 O3* C A 4 -4.749 13.384 10.894 1.00 62.12 110D
ATOM 70 C2* C A 4 -6.936 14.442 10.761 1.00 29.96 110D
ATOM 71 C1* C A 4 -7.773 14.032 11.961 1.00 9.37 110D
ATOM 72 N1 C A 4 -9.126 14.641 11.838 1.00 17.15 110D
ATOM 73 C2 C A 4 -10.271 13.827 11.764 1.00 7.04 110D
ATOM 74 O2 C A 4 -10.220 12.575 11.796 1.00 21.58 110D
ATOM 75 N3 C A 4 -11.534 14.425 11.636 1.00 5.28 110D
ATOM 76 C4 C A 4 -11.629 15.773 11.598 1.00 2.00 110D
ATOM 77 N4 C A 4 -12.828 16.311 11.454 1.00 16.96 110D
ATOM 78 C5 C A 4 -10.456 16.542 11.646 1.00 4.22 110D
ATOM 79 C6 C A 4 -9.283 15.955 11.780 1.00 12.02 110D
ATOM 80 P C A 5 -3.719 13.443 9.651 1.00 47.78 110D
ATOM 81 O1P C A 5 -3.222 14.855 9.635 1.00 62.69 110D
ATOM 82 O2P C A 5 -2.650 12.480 9.918 1.00 59.71 110D
ATOM 83 O5* C A 5 -4.682 13.053 8.456 1.00 48.62 110D
ATOM 84 C5* C A 5 -4.929 11.632 8.227 1.00 35.27 110D
ATOM 85 C4* C A 5 -6.288 11.697 7.544 1.00 16.85 110D
ATOM 86 O4* C A 5 -6.973 12.704 8.323 1.00 35.13 110D
ATOM 87 C3* C A 5 -6.302 12.261 6.130 1.00 29.47 110D
ATOM 88 O3* C A 5 -6.973 11.497 5.127 1.00 23.41 110D
ATOM 89 C2* C A 5 -6.872 13.676 6.343 1.00 14.93 110D
ATOM 90 C1* C A 5 -7.913 13.286 7.416 1.00 5.42 110D
ATOM 91 N1 C A 5 -8.814 14.377 7.773 1.00 11.14 110D
ATOM 92 C2 C A 5 -10.189 14.055 7.954 1.00 7.75 110D
ATOM 93 O2 C A 5 -10.672 12.884 7.906 1.00 15.37 110D
ATOM 94 N3 C A 5 -11.017 15.102 8.253 1.00 8.62 110D
ATOM 95 C4 C A 5 -10.594 16.317 8.381 1.00 3.00 110D
ATOM 96 N4 C A 5 -11.492 17.266 8.632 1.00 7.52 110D
ATOM 97 C5 C A 5 -9.190 16.646 8.179 1.00 4.57 110D
ATOM 98 C6 C A 5 -8.337 15.652 7.901 1.00 5.04 110D
ATOM 99 P G A 6 -6.072 10.470 4.172 1.00 23.74 110D
ATOM 100 O1P G A 6 -5.154 11.273 3.398 1.00 10.84 110D
ATOM 101 O2P G A 6 -5.468 9.300 4.951 1.00 42.39 110D
ATOM 102 O5* G A 6 -7.424 9.875 3.441 1.00 22.53 110D
ATOM 103 C5* G A 6 -7.756 8.497 3.777 1.00 42.63 110D
ATOM 104 C4* G A 6 -8.615 8.283 2.502 1.00 45.74 110D
ATOM 105 O4* G A 6 -9.580 9.325 2.705 1.00 29.19 110D
ATOM 106 C3* G A 6 -7.871 8.755 1.243 1.00 46.79 110D
ATOM 107 O3* G A 6 -6.908 7.902 0.656 1.00 53.97 110D
ATOM 108 C2* G A 6 -9.041 9.207 0.389 1.00 35.66 110D
ATOM 109 C1* G A 6 -10.010 9.799 1.398 1.00 22.35 110D
ATOM 110 N9 G A 6 -10.102 11.279 1.440 1.00 9.59 110D
ATOM 111 C8 G A 6 -9.041 12.137 1.467 1.00 2.00 110D
ATOM 112 N7 G A 6 -9.395 13.381 1.499 1.00 12.93 110D
ATOM 113 C5 G A 6 -10.810 13.339 1.478 1.00 7.35 110D
ATOM 114 C6 G A 6 -11.781 14.383 1.510 1.00 5.47 110D
ATOM 115 O6 G A 6 -11.649 15.613 1.590 1.00 10.55 110D
ATOM 116 N1 G A 6 -13.072 13.909 1.499 1.00 14.41 110D
ATOM 117 C2 G A 6 -13.384 12.589 1.435 1.00 2.00 110D
ATOM 118 N2 G A 6 -14.647 12.224 1.387 1.00 5.70 110D
ATOM 119 N3 G A 6 -12.449 11.618 1.403 1.00 4.38 110D
ATOM 120 C4 G A 6 -11.220 12.067 1.435 1.00 2.15 110D
TER 121 G A 6 110D
HETATM 122 C1 DM1 7 -12.056 18.591 5.250 1.00 6.70 110D
HETATM 123 C2 DM1 7 -10.824 19.307 5.244 1.00 18.47 110D
HETATM 124 C3 DM1 7 -9.634 18.703 5.111 1.00 25.90 110D
HETATM 125 C4 DM1 7 -9.575 17.297 4.967 1.00 26.46 110D
HETATM 126 C5 DM1 7 -10.784 15.113 4.801 1.00 2.00 110D
HETATM 127 C6 DM1 7 -12.126 13.061 4.679 1.00 12.48 110D
HETATM 128 C7 DM1 7 -13.325 10.883 4.684 1.00 11.64 110D
HETATM 129 C8 DM1 7 -14.759 10.254 4.647 1.00 20.27 110D
HETATM 130 C9 DM1 7 -16.067 10.872 5.271 1.00 18.74 110D
HETATM 131 C10 DM1 7 -15.916 12.379 4.956 1.00 13.25 110D
HETATM 132 C11 DM1 7 -14.566 14.459 4.967 1.00 18.61 110D
HETATM 133 C12 DM1 7 -13.333 16.573 5.116 1.00 10.58 110D
HETATM 134 C13 DM1 7 -17.499 10.372 5.042 1.00 10.36 110D
HETATM 135 C14 DM1 7 -17.530 8.980 5.538 1.00 4.91 110D
HETATM 136 C15 DM1 7 -11.977 17.227 5.111 1.00 16.51 110D
HETATM 137 C16 DM1 7 -10.793 16.547 4.967 1.00 19.40 110D
HETATM 138 C17 DM1 7 -12.098 14.445 4.823 1.00 3.59 110D
HETATM 139 C18 DM1 7 -13.308 15.121 4.946 1.00 15.20 110D
HETATM 140 C19 DM1 7 -14.568 13.039 4.801 1.00 12.01 110D
HETATM 141 C20 DM1 7 -13.392 12.401 4.663 1.00 9.72 110D
HETATM 142 C21 DM1 7 -7.186 17.462 4.769 1.00 29.21 110D
HETATM 143 O4 DM1 7 -8.429 16.679 4.764 1.00 27.22 110D
HETATM 144 O5 DM1 7 -9.723 14.501 4.583 1.00 18.84 110D
HETATM 145 O6 DM1 7 -11.017 12.295 4.407 1.00 17.33 110D
HETATM 146 O7 DM1 7 -12.328 10.728 5.714 1.00 25.47 110D
HETATM 147 O9 DM1 7 -15.433 10.933 6.594 1.00 33.94 110D
HETATM 148 O11 DM1 7 -15.753 15.065 5.170 1.00 20.29 110D
HETATM 149 O12 DM1 7 -14.403 17.187 5.330 1.00 17.03 110D
HETATM 150 O13 DM1 7 -18.389 10.998 4.444 1.00 20.60 110D
HETATM 151 C1* DM1 7 -11.643 9.524 5.591 1.00 32.49 110D
HETATM 152 C2* DM1 7 -11.088 9.485 7.005 1.00 43.28 110D
HETATM 153 C3* DM1 7 -12.210 9.047 7.965 1.00 41.62 110D
HETATM 154 C4* DM1 7 -12.486 7.607 7.576 1.00 52.51 110D
HETATM 155 C5* DM1 7 -13.005 7.520 6.178 1.00 54.71 110D
HETATM 156 C6* DM1 7 -12.968 6.060 5.586 1.00 42.32 110D
HETATM 157 O5* DM1 7 -12.345 8.348 5.207 1.00 57.65 110D
HETATM 158 O4* DM1 7 -11.503 6.734 8.093 1.00 56.38 110D
HETATM 159 N3* DM1 7 -11.725 9.179 9.363 1.00 55.77 110D
HETATM 160 O HOH 8 -4.985 18.063 19.265 1.00 20.71 110D
HETATM 161 O HOH 9 -3.046 17.078 17.766 1.00 39.77 110D
HETATM 162 O HOH 10 -13.824 25.504 21.415 1.00 73.90 110D
HETATM 163 O HOH 11 -5.799 17.198 1.483 1.00 80.88 110D
HETATM 164 O HOH 12 -9.005 20.325 8.536 1.00 33.45 110D
HETATM 165 O HOH 13 -1.300 16.727 13.631 1.00 66.63 110D
HETATM 166 O HOH 14 -19.360 18.234 21.095 1.00 62.30 110D
HETATM 167 O HOH 15 -21.218 15.554 21.244 1.00 78.98 110D
HETATM 168 O HOH 16 -11.307 24.401 12.484 1.00 57.11 110D
HETATM 169 O HOH 17 -6.069 7.613 6.770 1.00 35.93 110D
HETATM 170 O HOH 18 -6.801 7.565 8.936 1.00 29.27 110D
HETATM 171 O HOH 19 -8.210 10.571 13.780 1.00 25.77 110D
HETATM 172 O HOH 20 -6.770 25.022 16.010 1.00 47.20 110D
HETATM 173 O HOH 21 -15.722 17.656 11.481 1.00 77.65 110D
HETATM 174 O HOH 22 -0.609 20.820 12.431 1.00 31.06 110D
HETATM 175 O HOH 23 -13.109 19.088 11.812 1.00 36.78 110D
HETATM 176 O HOH 24 -12.943 24.769 6.669 1.00 56.93 110D
HETATM 177 O HOH 25 -1.639 11.801 15.279 1.00 37.15 110D
HETATM 178 O HOH 26 -16.710 21.288 15.925 1.00 59.23 110D
HETATM 179 O HOH 27 -5.524 18.549 8.189 1.00 29.66 110D
HETATM 180 O HOH 28 -6.537 18.439 10.899 1.00 37.14 110D
HETATM 181 O HOH 29 -7.627 23.531 20.764 1.00 49.24 110D
HETATM 182 O HOH 30 -15.551 19.335 15.061 1.00 39.68 110D
HETATM 183 O HOH 31 -9.086 20.867 11.678 1.00 77.39 110D
HETATM 184 O HOH 32 -15.045 24.180 12.217 1.00 76.41 110D
HETATM 185 O HOH 33 -12.031 24.261 21.927 1.00 63.95 110D
HETATM 186 O HOH 34 -12.157 19.104 24.797 1.00 61.02 110D
HETATM 187 O HOH 35 -17.948 24.536 12.756 1.00 49.72 110D
HETATM 188 O HOH 36 -7.702 15.152 2.193 1.00 14.96 110D
HETATM 189 O HOH 37 -2.543 14.596 5.682 1.00 43.64 110D
HETATM 190 O HOH 38 -1.847 17.642 9.512 1.00 72.07 110D
HETATM 191 O HOH 39 -4.250 12.121 16.181 1.00 40.44 110D
HETATM 192 O HOH 40 -21.695 13.263 23.943 1.00 49.88 110D
HETATM 193 O HOH 41 -4.213 16.314 7.464 1.00 56.44 110D
HETATM 194 O HOH 42 -18.299 19.006 11.678 1.00 58.51 110D
HETATM 195 O HOH 43 -12.536 27.172 6.679 1.00 46.51 110D
HETATM 196 O HOH 44 -13.120 24.758 19.270 1.00 56.31 110D
HETATM 197 O HOH 45 -23.736 13.468 26.270 1.00 64.33 110D
HETATM 198 O HOH 46 -8.053 5.620 11.721 1.00 32.37 110D
HETATM 199 O HOH 47 -4.300 14.726 16.752 1.00 38.37 110D
HETATM 200 O HOH 48 -14.577 24.067 8.643 1.00 40.98 110D
HETATM 201 O HOH 49 -17.530 23.138 16.923 1.00 38.00 110D
HETATM 202 O HOH 50 -10.004 4.839 8.285 1.00 45.25 110D
HETATM 203 O HOH 51 -19.422 22.324 11.481 1.00 58.01 110D
HETATM 204 O HOH 52 -14.992 24.803 17.280 1.00 43.21 110D
HETATM 205 O HOH 53 -8.671 10.330 10.798 1.00 71.15 110D
HETATM 206 O HOH 54 -12.090 21.213 25.453 1.00 79.85 110D
HETATM 207 O HOH 55 -0.516 18.689 11.481 1.00 95.39 110D
HETATM 208 O HOH 56 -11.604 22.504 6.077 1.00 40.59 110D
CONECT 122 123 136 110D
CONECT 123 122 124 110D
CONECT 124 123 125 110D
CONECT 125 124 137 143 110D
CONECT 126 137 138 144 110D
CONECT 127 138 141 145 110D
CONECT 128 129 141 146 110D
CONECT 129 128 130 110D
CONECT 130 129 131 134 147 110D
CONECT 131 130 140 110D
CONECT 132 139 140 148 110D
CONECT 133 136 139 149 110D
CONECT 134 130 135 150 110D
CONECT 135 134 110D
CONECT 136 122 133 137 110D
CONECT 137 125 126 136 110D
CONECT 138 126 127 139 110D
CONECT 139 132 133 138 110D
CONECT 140 131 132 141 110D
CONECT 141 127 128 140 110D
CONECT 142 143 110D
CONECT 143 125 142 110D
CONECT 144 126 110D
CONECT 145 127 110D
CONECT 146 128 151 110D
CONECT 147 130 110D
CONECT 148 132 110D
CONECT 149 133 110D
CONECT 150 134 110D
CONECT 151 146 152 157 110D
CONECT 152 151 153 110D
CONECT 153 152 154 159 110D
CONECT 154 153 155 158 110D
CONECT 155 154 156 157 110D
CONECT 156 155 110D
CONECT 157 151 155 110D
CONECT 158 154 110D
CONECT 159 153 110D
MASTER 51 0 1 0 0 0 0 6 207 1 38 1 110D
END 110D
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