HEADER DNA/RNA CHIMERIC HYBRID DUPLEX 05-DEC-94 100D 100D 2 COMPND DNA/RNA CHIMERIC HYBRID DUPLEX 100D 3 COMPND 2 (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP*)-R(*G)-3') 100D 4 SOURCE SYNTHETIC 100D 5 AUTHOR C.BAN,B.RAMAKRISHNAN,M.SUNDARALINGAM 100D 6 REVDAT 1 31-MAR-95 100D 0 100D 7 JRNL AUTH C.BAN,B.RAMAKRISHNAN,M.SUNDARALINGAM 100D 8 JRNL TITL CRYSTAL STRUCTURE OF THE HIGHLY DISTORTED CHIMERIC 100D 9 JRNL TITL 2 DECAMER R(C)D(CGGCGCCG)R(G)-SPERMINE 100D 10 JRNL TITL 3 COMPLEX--SPERMINE BINDING TO PHOSPHATE ONLY AND 100D 11 JRNL TITL 4 MINOR GROOVE TERTIARY BASE-PAIRING 100D 12 JRNL REF NUCLEIC ACIDS RES. V. 22 5466 1994 100D 13 JRNL REFN ASTM NARHAD UK ISSN 0305-1048 0389 100D 14 REMARK 1 100D 15 REMARK 2 100D 16 REMARK 2 RESOLUTION. 1.90 ANGSTROMS. 100D 17 REMARK 3 100D 18 REMARK 3 REFINEMENT. 100D 19 REMARK 3 PROGRAM X-PLOR 100D 20 REMARK 3 AUTHORS BRUNGER 100D 21 REMARK 3 R VALUE 0.145 100D 22 REMARK 3 RMSD BOND DISTANCES 0.015 ANGSTROMS 100D 23 REMARK 3 RMSD BOND ANGLES 3.80 DEGREES 100D 24 REMARK 3 100D 25 REMARK 3 NUMBER OF REFLECTIONS 2314 100D 26 REMARK 3 RESOLUTION RANGE 8.0 - 1.90 ANGSTROMS 100D 27 REMARK 3 DATA CUTOFF 1.0 SIGMA(F) 100D 28 REMARK 3 100D 29 REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 100D 30 REMARK 3 NUMBER OF PROTEIN ATOMS 0 100D 31 REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 408 100D 32 REMARK 3 NUMBER OF SOLVENT ATOMS 67 100D 33 REMARK 105 100D 34 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS 100D 35 REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY 100D 36 REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING 100D 37 REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. 100D 38 REMARK 106 100D 39 REMARK 106 THE HYDROGEN BONDS BETWEEN BASE PAIRS IN THIS ENTRY FOLLOW 100D 40 REMARK 106 THE CONVENTIONAL WATSON-CRICK HYDROGEN BONDING PATTERN. 100D 41 REMARK 106 THEY HAVE NOT BEEN PRESENTED ON *CONECT* RECORDS IN THIS 100D 42 REMARK 106 ENTRY. 100D 43 SEQRES 1 A 10 C C G G C G C C G G 100D 44 SEQRES 1 B 10 C C G G C G C C G G 100D 45 HET SPM 21 14 SPERMINE 100D 46 FORMUL 3 SPM C10 H26 N4 100D 47 FORMUL 4 HOH *67(H2 O1) 100D 48 CRYST1 23.980 40.770 44.840 90.00 90.00 90.00 P 21 21 21 8 100D 49 ORIGX1 1.000000 0.000000 0.000000 0.00000 100D 50 ORIGX2 0.000000 1.000000 0.000000 0.00000 100D 51 ORIGX3 0.000000 0.000000 1.000000 0.00000 100D 52 SCALE1 0.041701 0.000000 0.000000 0.00000 100D 53 SCALE2 0.000000 0.024528 0.000000 0.00000 100D 54 SCALE3 0.000000 0.000000 0.022302 0.00000 100D 55 ATOM 1 O5* C A 1 -4.549 5.095 4.262 1.00 28.71 100D 56 ATOM 2 C5* C A 1 -4.176 6.323 3.646 1.00 27.35 100D 57 ATOM 3 C4* C A 1 -3.853 7.410 4.672 1.00 24.41 100D 58 ATOM 4 O4* C A 1 -4.992 7.650 5.512 1.00 22.53 100D 59 ATOM 5 C3* C A 1 -2.713 7.010 5.605 1.00 23.56 100D 60 ATOM 6 O3* C A 1 -1.379 7.127 5.060 1.00 21.02 100D 61 ATOM 7 C2* C A 1 -2.950 7.949 6.756 1.00 23.73 100D 62 ATOM 8 O2* C A 1 -2.407 9.267 6.554 1.00 23.93 100D 63 ATOM 9 C1* C A 1 -4.489 7.917 6.825 1.00 20.60 100D 64 ATOM 10 N1 C A 1 -4.931 6.902 7.826 1.00 19.25 100D 65 ATOM 11 C2 C A 1 -4.838 7.263 9.158 1.00 16.72 100D 66 ATOM 12 O2 C A 1 -4.287 8.308 9.505 1.00 15.49 100D 67 ATOM 13 N3 C A 1 -5.367 6.448 10.085 1.00 15.96 100D 68 ATOM 14 C4 C A 1 -5.978 5.310 9.736 1.00 16.84 100D 69 ATOM 15 N4 C A 1 -6.592 4.588 10.676 1.00 19.14 100D 70 ATOM 16 C5 C A 1 -6.059 4.907 8.376 1.00 17.68 100D 71 ATOM 17 C6 C A 1 -5.522 5.732 7.461 1.00 17.68 100D 72 ATOM 18 P C A 2 -0.178 6.220 5.647 1.00 24.85 100D 73 ATOM 19 O1P C A 2 -0.948 4.954 5.664 1.00 24.57 100D 74 ATOM 20 O2P C A 2 0.915 6.451 4.671 1.00 25.96 100D 75 ATOM 21 O5* C A 2 0.435 6.502 7.097 1.00 24.10 100D 76 ATOM 22 C5* C A 2 1.020 7.793 7.281 1.00 19.66 100D 77 ATOM 23 C4* C A 2 1.034 8.184 8.738 1.00 17.99 100D 78 ATOM 24 O4* C A 2 -0.290 8.244 9.222 1.00 17.23 100D 79 ATOM 25 C3* C A 2 1.724 7.167 9.617 1.00 18.98 100D 80 ATOM 26 O3* C A 2 3.130 7.395 9.564 1.00 18.39 100D 81 ATOM 27 C2* C A 2 1.152 7.607 10.934 1.00 17.33 100D 82 ATOM 28 C1* C A 2 -0.273 7.853 10.599 1.00 15.44 100D 83 ATOM 29 N1 C A 2 -1.070 6.635 10.823 1.00 14.48 100D 84 ATOM 30 C2 C A 2 -1.417 6.355 12.130 1.00 13.03 100D 85 ATOM 31 O2 C A 2 -1.007 7.022 13.094 1.00 11.15 100D 86 ATOM 32 N3 C A 2 -2.233 5.297 12.333 1.00 11.95 100D 87 ATOM 33 C4 C A 2 -2.681 4.542 11.344 1.00 11.37 100D 88 ATOM 34 N4 C A 2 -3.532 3.569 11.652 1.00 11.93 100D 89 ATOM 35 C5 C A 2 -2.314 4.796 9.986 1.00 11.95 100D 90 ATOM 36 C6 C A 2 -1.510 5.853 9.776 1.00 11.94 100D 91 ATOM 37 P G A 3 4.177 6.440 10.285 1.00 21.10 100D 92 ATOM 38 O1P G A 3 3.681 5.183 9.686 1.00 14.50 100D 93 ATOM 39 O2P G A 3 5.469 7.004 9.830 1.00 21.52 100D 94 ATOM 40 O5* G A 3 4.378 6.142 11.832 1.00 19.95 100D 95 ATOM 41 C5* G A 3 4.654 7.213 12.730 1.00 17.61 100D 96 ATOM 42 C4* G A 3 4.016 6.885 14.035 1.00 17.62 100D 97 ATOM 43 O4* G A 3 2.614 6.626 13.799 1.00 16.77 100D 98 ATOM 44 C3* G A 3 4.595 5.586 14.598 1.00 16.31 100D 99 ATOM 45 O3* G A 3 5.774 5.836 15.353 1.00 18.86 100D 100 ATOM 46 C2* G A 3 3.484 5.274 15.528 1.00 17.71 100D 101 ATOM 47 C1* G A 3 2.243 5.627 14.740 1.00 16.27 100D 102 ATOM 48 N9 G A 3 1.615 4.437 14.168 1.00 11.63 100D 103 ATOM 49 C8 G A 3 1.389 4.110 12.865 1.00 10.83 100D 104 ATOM 50 N7 G A 3 0.474 3.204 12.690 1.00 12.03 100D 105 ATOM 51 C5 G A 3 0.093 2.891 13.972 1.00 9.28 100D 106 ATOM 52 C6 G A 3 -0.792 1.917 14.408 1.00 6.67 100D 107 ATOM 53 O6 G A 3 -1.528 1.253 13.693 1.00 11.90 100D 108 ATOM 54 N1 G A 3 -0.833 1.822 15.808 1.00 7.48 100D 109 ATOM 55 C2 G A 3 -0.098 2.583 16.686 1.00 7.12 100D 110 ATOM 56 N2 G A 3 -0.228 2.346 17.999 1.00 2.92 100D 111 ATOM 57 N3 G A 3 0.745 3.531 16.259 1.00 7.08 100D 112 ATOM 58 C4 G A 3 0.788 3.626 14.894 1.00 12.36 100D 113 ATOM 59 P G A 4 6.647 4.633 15.976 1.00 19.10 100D 114 ATOM 60 O1P G A 4 6.811 3.466 15.083 1.00 20.41 100D 115 ATOM 61 O2P G A 4 7.834 5.387 16.410 1.00 21.78 100D 116 ATOM 62 O5* G A 4 5.837 4.160 17.304 1.00 19.69 100D 117 ATOM 63 C5* G A 4 5.832 4.777 18.613 1.00 14.70 100D 118 ATOM 64 C4* G A 4 5.349 3.746 19.615 1.00 15.74 100D 119 ATOM 65 O4* G A 4 4.014 3.339 19.320 1.00 15.71 100D 120 ATOM 66 C3* G A 4 6.144 2.446 19.549 1.00 14.86 100D 121 ATOM 67 O3* G A 4 7.442 2.553 20.185 1.00 20.22 100D 122 ATOM 68 C2* G A 4 5.194 1.467 20.191 1.00 13.42 100D 123 ATOM 69 C1* G A 4 3.886 1.904 19.582 1.00 13.10 100D 124 ATOM 70 N9 G A 4 3.496 1.232 18.319 1.00 11.82 100D 125 ATOM 71 C8 G A 4 3.617 1.742 17.054 1.00 8.09 100D 126 ATOM 72 N7 G A 4 2.902 1.118 16.167 1.00 11.07 100D 127 ATOM 73 C5 G A 4 2.252 0.091 16.894 1.00 11.16 100D 128 ATOM 74 C6 G A 4 1.310 -0.920 16.456 1.00 9.75 100D 129 ATOM 75 O6 G A 4 0.888 -1.151 15.321 1.00 9.97 100D 130 ATOM 76 N1 G A 4 0.906 -1.749 17.502 1.00 8.27 100D 131 ATOM 77 C2 G A 4 1.340 -1.630 18.818 1.00 8.31 100D 132 ATOM 78 N2 G A 4 0.852 -2.494 19.717 1.00 6.42 100D 133 ATOM 79 N3 G A 4 2.218 -0.681 19.223 1.00 9.10 100D 134 ATOM 80 C4 G A 4 2.629 0.144 18.209 1.00 10.34 100D 135 ATOM 81 P C A 5 8.623 1.481 19.918 1.00 16.11 100D 136 ATOM 82 O1P C A 5 8.908 1.639 18.468 1.00 19.79 100D 137 ATOM 83 O2P C A 5 9.474 2.225 20.879 1.00 21.84 100D 138 ATOM 84 O5* C A 5 8.728 -0.072 20.325 1.00 19.47 100D 139 ATOM 85 C5* C A 5 8.554 -1.158 19.407 1.00 15.29 100D 140 ATOM 86 C4* C A 5 7.470 -2.178 19.802 1.00 12.49 100D 141 ATOM 87 O4* C A 5 6.161 -1.717 19.496 1.00 12.55 100D 142 ATOM 88 C3* C A 5 7.697 -3.468 19.046 1.00 11.96 100D 143 ATOM 89 O3* C A 5 8.775 -4.194 19.666 1.00 14.17 100D 144 ATOM 90 C2* C A 5 6.342 -4.056 19.192 1.00 10.58 100D 145 ATOM 91 C1* C A 5 5.464 -2.822 18.946 1.00 10.97 100D 146 ATOM 92 N1 C A 5 5.142 -2.576 17.527 1.00 12.08 100D 147 ATOM 93 C2 C A 5 4.179 -3.389 16.962 1.00 12.60 100D 148 ATOM 94 O2 C A 5 3.695 -4.327 17.591 1.00 10.69 100D 149 ATOM 95 N3 C A 5 3.792 -3.162 15.680 1.00 10.73 100D 150 ATOM 96 C4 C A 5 4.335 -2.176 14.967 1.00 10.86 100D 151 ATOM 97 N4 C A 5 3.833 -1.904 13.765 1.00 7.57 100D 152 ATOM 98 C5 C A 5 5.346 -1.339 15.528 1.00 12.31 100D 153 ATOM 99 C6 C A 5 5.709 -1.571 16.800 1.00 10.26 100D 154 ATOM 100 P G A 6 9.797 -5.058 18.800 1.00 14.87 100D 155 ATOM 101 O1P G A 6 10.144 -4.575 17.432 1.00 10.67 100D 156 ATOM 102 O2P G A 6 10.851 -5.532 19.718 1.00 14.32 100D 157 ATOM 103 O5* G A 6 8.762 -6.277 18.626 1.00 15.18 100D 158 ATOM 104 C5* G A 6 8.679 -7.438 19.428 1.00 15.40 100D 159 ATOM 105 C4* G A 6 7.717 -8.446 18.789 1.00 15.34 100D 160 ATOM 106 O4* G A 6 6.431 -7.834 18.520 1.00 16.46 100D 161 ATOM 107 C3* G A 6 8.150 -9.052 17.449 1.00 16.54 100D 162 ATOM 108 O3* G A 6 9.172 -10.043 17.595 1.00 18.58 100D 163 ATOM 109 C2* G A 6 6.796 -9.650 17.066 1.00 17.79 100D 164 ATOM 110 C1* G A 6 5.804 -8.517 17.397 1.00 13.96 100D 165 ATOM 111 N9 G A 6 5.801 -7.550 16.290 1.00 13.78 100D 166 ATOM 112 C8 G A 6 6.477 -6.339 16.189 1.00 11.32 100D 167 ATOM 113 N7 G A 6 6.114 -5.628 15.161 1.00 11.53 100D 168 ATOM 114 C5 G A 6 5.137 -6.431 14.528 1.00 15.14 100D 169 ATOM 115 C6 G A 6 4.442 -6.239 13.291 1.00 14.51 100D 170 ATOM 116 O6 G A 6 4.382 -5.224 12.595 1.00 15.52 100D 171 ATOM 117 N1 G A 6 3.678 -7.348 12.942 1.00 15.78 100D 172 ATOM 118 C2 G A 6 3.558 -8.503 13.679 1.00 16.04 100D 173 ATOM 119 N2 G A 6 2.732 -9.421 13.210 1.00 15.11 100D 174 ATOM 120 N3 G A 6 4.187 -8.691 14.842 1.00 14.81 100D 175 ATOM 121 C4 G A 6 4.959 -7.617 15.206 1.00 13.90 100D 176 ATOM 122 P C A 7 10.498 -10.100 16.665 1.00 17.81 100D 177 ATOM 123 O1P C A 7 11.084 -8.759 16.374 1.00 20.08 100D 178 ATOM 124 O2P C A 7 11.307 -11.102 17.394 1.00 17.82 100D 179 ATOM 125 O5* C A 7 9.986 -10.722 15.264 1.00 17.30 100D 180 ATOM 126 C5* C A 7 9.312 -11.986 15.170 1.00 16.36 100D 181 ATOM 127 C4* C A 7 8.436 -12.095 13.916 1.00 15.85 100D 182 ATOM 128 O4* C A 7 7.361 -11.148 13.955 1.00 16.34 100D 183 ATOM 129 C3* C A 7 9.165 -11.823 12.595 1.00 14.83 100D 184 ATOM 130 O3* C A 7 10.003 -12.907 12.161 1.00 16.25 100D 185 ATOM 131 C2* C A 7 7.973 -11.600 11.717 1.00 11.20 100D 186 ATOM 132 C1* C A 7 7.076 -10.772 12.582 1.00 10.61 100D 187 ATOM 133 N1 C A 7 7.217 -9.334 12.285 1.00 7.65 100D 188 ATOM 134 C2 C A 7 6.458 -8.793 11.230 1.00 10.22 100D 189 ATOM 135 O2 C A 7 5.771 -9.507 10.500 1.00 15.05 100D 190 ATOM 136 N3 C A 7 6.567 -7.461 10.942 1.00 6.65 100D 191 ATOM 137 C4 C A 7 7.403 -6.694 11.658 1.00 5.07 100D 192 ATOM 138 N4 C A 7 7.447 -5.391 11.420 1.00 4.65 100D 193 ATOM 139 C5 C A 7 8.188 -7.242 12.730 1.00 4.20 100D 194 ATOM 140 C6 C A 7 8.053 -8.558 13.000 1.00 6.45 100D 195 ATOM 141 P C A 8 11.175 -12.651 11.083 1.00 18.77 100D 196 ATOM 142 O1P C A 8 12.020 -11.472 11.376 1.00 20.24 100D 197 ATOM 143 O2P C A 8 11.871 -13.952 10.908 1.00 20.04 100D 198 ATOM 144 O5* C A 8 10.469 -12.357 9.649 1.00 18.79 100D 199 ATOM 145 C5* C A 8 9.733 -13.334 8.924 1.00 12.85 100D 200 ATOM 146 C4* C A 8 8.867 -12.647 7.941 1.00 14.40 100D 201 ATOM 147 O4* C A 8 8.156 -11.587 8.589 1.00 10.91 100D 202 ATOM 148 C3* C A 8 9.598 -11.936 6.845 1.00 14.90 100D 203 ATOM 149 O3* C A 8 10.249 -12.831 5.936 1.00 15.23 100D 204 ATOM 150 C2* C A 8 8.377 -11.232 6.304 1.00 9.34 100D 205 ATOM 151 C1* C A 8 7.789 -10.648 7.568 1.00 8.80 100D 206 ATOM 152 N1 C A 8 8.297 -9.310 7.883 1.00 6.87 100D 207 ATOM 153 C2 C A 8 7.867 -8.224 7.123 1.00 9.10 100D 208 ATOM 154 O2 C A 8 7.226 -8.387 6.080 1.00 7.86 100D 209 ATOM 155 N3 C A 8 8.296 -6.966 7.459 1.00 7.75 100D 210 ATOM 156 C4 C A 8 9.147 -6.784 8.485 1.00 9.21 100D 211 ATOM 157 N4 C A 8 9.589 -5.560 8.779 1.00 7.67 100D 212 ATOM 158 C5 C A 8 9.609 -7.891 9.258 1.00 7.40 100D 213 ATOM 159 C6 C A 8 9.156 -9.121 8.923 1.00 9.24 100D 214 ATOM 160 P G A 9 11.518 -12.329 5.128 1.00 14.64 100D 215 ATOM 161 O1P G A 9 12.558 -11.435 5.714 1.00 16.33 100D 216 ATOM 162 O2P G A 9 11.889 -13.707 4.763 1.00 17.77 100D 217 ATOM 163 O5* G A 9 10.890 -11.645 3.793 1.00 13.73 100D 218 ATOM 164 C5* G A 9 10.098 -12.334 2.826 1.00 10.04 100D 219 ATOM 165 C4* G A 9 9.322 -11.365 2.036 1.00 8.60 100D 220 ATOM 166 O4* G A 9 8.636 -10.420 2.864 1.00 9.95 100D 221 ATOM 167 C3* G A 9 10.183 -10.481 1.201 1.00 11.49 100D 222 ATOM 168 O3* G A 9 10.786 -11.138 0.073 1.00 12.29 100D 223 ATOM 169 C2* G A 9 9.103 -9.503 0.858 1.00 7.88 100D 224 ATOM 170 C1* G A 9 8.570 -9.111 2.181 1.00 8.58 100D 225 ATOM 171 N9 G A 9 9.338 -8.006 2.891 1.00 5.76 100D 226 ATOM 172 C8 G A 9 10.079 -8.162 4.036 1.00 7.27 100D 227 ATOM 173 N7 G A 9 10.578 -7.077 4.541 1.00 5.05 100D 228 ATOM 174 C5 G A 9 10.143 -6.100 3.664 1.00 6.30 100D 229 ATOM 175 C6 G A 9 10.387 -4.694 3.690 1.00 6.32 100D 230 ATOM 176 O6 G A 9 10.988 -4.056 4.538 1.00 8.77 100D 231 ATOM 177 N1 G A 9 9.805 -4.022 2.632 1.00 5.02 100D 232 ATOM 178 C2 G A 9 9.072 -4.651 1.658 1.00 7.22 100D 233 ATOM 179 N2 G A 9 8.590 -3.921 0.680 1.00 5.13 100D 234 ATOM 180 N3 G A 9 8.837 -5.970 1.631 1.00 8.90 100D 235 ATOM 181 C4 G A 9 9.395 -6.649 2.656 1.00 5.39 100D 236 ATOM 182 P G A 10 12.244 -10.723 -0.414 1.00 18.00 100D 237 ATOM 183 O1P G A 10 13.525 -10.237 0.168 1.00 21.55 100D 238 ATOM 184 O2P G A 10 12.221 -11.870 -1.354 1.00 19.65 100D 239 ATOM 185 O5* G A 10 11.507 -9.424 -1.092 1.00 18.23 100D 240 ATOM 186 C5* G A 10 10.721 -9.357 -2.288 1.00 18.20 100D 241 ATOM 187 C4* G A 10 10.589 -7.934 -2.878 1.00 17.37 100D 242 ATOM 188 O4* G A 10 10.102 -6.968 -1.936 1.00 15.12 100D 243 ATOM 189 C3* G A 10 11.859 -7.317 -3.471 1.00 17.88 100D 244 ATOM 190 O3* G A 10 12.164 -7.754 -4.846 1.00 16.65 100D 245 ATOM 191 C2* G A 10 11.470 -5.841 -3.464 1.00 16.83 100D 246 ATOM 192 O2* G A 10 10.607 -5.618 -4.583 1.00 18.75 100D 247 ATOM 193 C1* G A 10 10.721 -5.691 -2.168 1.00 15.79 100D 248 ATOM 194 N9 G A 10 11.582 -5.303 -1.017 1.00 15.40 100D 249 ATOM 195 C8 G A 10 12.179 -6.115 -0.061 1.00 15.00 100D 250 ATOM 196 N7 G A 10 12.826 -5.480 0.870 1.00 12.61 100D 251 ATOM 197 C5 G A 10 12.635 -4.148 0.522 1.00 13.15 100D 252 ATOM 198 C6 G A 10 13.133 -2.991 1.159 1.00 11.89 100D 253 ATOM 199 O6 G A 10 13.713 -2.965 2.241 1.00 12.64 100D 254 ATOM 200 N1 G A 10 12.806 -1.814 0.462 1.00 9.10 100D 255 ATOM 201 C2 G A 10 12.079 -1.777 -0.689 1.00 10.96 100D 256 ATOM 202 N2 G A 10 11.851 -0.582 -1.197 1.00 11.87 100D 257 ATOM 203 N3 G A 10 11.588 -2.874 -1.294 1.00 12.41 100D 258 ATOM 204 C4 G A 10 11.899 -4.020 -0.633 1.00 13.44 100D 259 TER 205 G A 10 100D 260 ATOM 206 O5* C B 11 14.526 5.793 4.007 1.00 18.48 100D 261 ATOM 207 C5* C B 11 14.531 6.777 2.948 1.00 17.64 100D 262 ATOM 208 C4* C B 11 14.028 6.161 1.616 1.00 17.23 100D 263 ATOM 209 O4* C B 11 14.808 4.991 1.256 1.00 16.55 100D 264 ATOM 210 C3* C B 11 12.611 5.611 1.737 1.00 17.97 100D 265 ATOM 211 O3* C B 11 11.508 6.538 1.711 1.00 18.76 100D 266 ATOM 212 C2* C B 11 12.546 4.594 0.654 1.00 14.10 100D 267 ATOM 213 O2* C B 11 12.366 5.290 -0.579 1.00 13.63 100D 268 ATOM 214 C1* C B 11 13.918 3.977 0.766 1.00 14.14 100D 269 ATOM 215 N1 C B 11 13.988 2.735 1.589 1.00 16.99 100D 270 ATOM 216 C2 C B 11 13.552 1.541 1.023 1.00 15.65 100D 271 ATOM 217 O2 C B 11 12.869 1.532 0.006 1.00 14.94 100D 272 ATOM 218 N3 C B 11 13.773 0.359 1.678 1.00 16.15 100D 273 ATOM 219 C4 C B 11 14.386 0.347 2.865 1.00 16.53 100D 274 ATOM 220 N4 C B 11 14.619 -0.822 3.476 1.00 18.43 100D 275 ATOM 221 C5 C B 11 14.816 1.571 3.473 1.00 16.78 100D 276 ATOM 222 C6 C B 11 14.597 2.724 2.804 1.00 15.01 100D 277 ATOM 223 P C B 12 10.233 6.143 2.644 1.00 21.42 100D 278 ATOM 224 O1P C B 12 10.077 5.869 4.079 1.00 22.13 100D 279 ATOM 225 O2P C B 12 9.634 7.406 2.139 1.00 21.29 100D 280 ATOM 226 O5* C B 12 9.636 4.841 1.804 1.00 20.84 100D 281 ATOM 227 C5* C B 12 8.999 5.040 0.519 1.00 19.83 100D 282 ATOM 228 C4* C B 12 8.512 3.757 -0.108 1.00 18.55 100D 283 ATOM 229 O4* C B 12 9.529 2.733 -0.171 1.00 19.79 100D 284 ATOM 230 C3* C B 12 7.498 3.211 0.801 1.00 18.00 100D 285 ATOM 231 O3* C B 12 6.305 3.969 0.629 1.00 19.14 100D 286 ATOM 232 C2* C B 12 7.475 1.788 0.344 1.00 15.87 100D 287 ATOM 233 C1* C B 12 8.913 1.473 0.156 1.00 15.45 100D 288 ATOM 234 N1 C B 12 9.527 0.825 1.326 1.00 15.29 100D 289 ATOM 235 C2 C B 12 9.472 -0.563 1.382 1.00 14.49 100D 290 ATOM 236 O2 C B 12 8.922 -1.257 0.518 1.00 17.30 100D 291 ATOM 237 N3 C B 12 10.055 -1.190 2.418 1.00 11.60 100D 292 ATOM 238 C4 C B 12 10.676 -0.500 3.383 1.00 15.58 100D 293 ATOM 239 N4 C B 12 11.164 -1.186 4.430 1.00 14.28 100D 294 ATOM 240 C5 C B 12 10.760 0.927 3.341 1.00 15.60 100D 295 ATOM 241 C6 C B 12 10.166 1.544 2.298 1.00 15.73 100D 296 ATOM 242 P G B 13 4.970 3.543 1.371 1.00 21.52 100D 297 ATOM 243 O1P G B 13 5.322 3.646 2.816 1.00 21.67 100D 298 ATOM 244 O2P G B 13 4.172 4.637 0.743 1.00 22.41 100D 299 ATOM 245 O5* G B 13 4.263 2.118 1.102 1.00 18.28 100D 300 ATOM 246 C5* G B 13 3.977 1.214 2.153 1.00 12.90 100D 301 ATOM 247 C4* G B 13 3.997 -0.166 1.554 1.00 15.74 100D 302 ATOM 248 O4* G B 13 5.326 -0.638 1.288 1.00 15.41 100D 303 ATOM 249 C3* G B 13 3.328 -1.110 2.479 1.00 14.99 100D 304 ATOM 250 O3* G B 13 1.948 -0.901 2.181 1.00 18.56 100D 305 ATOM 251 C2* G B 13 3.943 -2.416 1.990 1.00 14.49 100D 306 ATOM 252 C1* G B 13 5.414 -2.020 1.777 1.00 12.61 100D 307 ATOM 253 N9 G B 13 6.185 -2.069 3.050 1.00 9.23 100D 308 ATOM 254 C8 G B 13 6.745 -1.032 3.745 1.00 8.94 100D 309 ATOM 255 N7 G B 13 7.370 -1.389 4.833 1.00 7.30 100D 310 ATOM 256 C5 G B 13 7.209 -2.767 4.877 1.00 8.43 100D 311 ATOM 257 C6 G B 13 7.692 -3.719 5.823 1.00 9.75 100D 312 ATOM 258 O6 G B 13 8.258 -3.536 6.903 1.00 14.29 100D 313 ATOM 259 N1 G B 13 7.361 -5.014 5.443 1.00 5.73 100D 314 ATOM 260 C2 G B 13 6.655 -5.359 4.323 1.00 2.65 100D 315 ATOM 261 N2 G B 13 6.506 -6.654 4.079 1.00 2.15 100D 316 ATOM 262 N3 G B 13 6.190 -4.477 3.470 1.00 2.55 100D 317 ATOM 263 C4 G B 13 6.497 -3.198 3.793 1.00 6.08 100D 318 ATOM 264 P G B 14 0.784 -1.093 3.255 1.00 15.78 100D 319 ATOM 265 O1P G B 14 0.951 -0.425 4.562 1.00 16.99 100D 320 ATOM 266 O2P G B 14 -0.388 -0.771 2.418 1.00 12.44 100D 321 ATOM 267 O5* G B 14 0.825 -2.666 3.590 1.00 12.34 100D 322 ATOM 268 C5* G B 14 0.518 -3.657 2.618 1.00 15.26 100D 323 ATOM 269 C4* G B 14 0.962 -5.042 3.026 1.00 11.81 100D 324 ATOM 270 O4* G B 14 2.388 -5.092 3.261 1.00 14.56 100D 325 ATOM 271 C3* G B 14 0.298 -5.494 4.281 1.00 10.90 100D 326 ATOM 272 O3* G B 14 -1.014 -5.933 3.977 1.00 16.35 100D 327 ATOM 273 C2* G B 14 1.223 -6.607 4.600 1.00 8.75 100D 328 ATOM 274 C1* G B 14 2.583 -6.029 4.341 1.00 8.31 100D 329 ATOM 275 N9 G B 14 3.152 -5.336 5.518 1.00 6.83 100D 330 ATOM 276 C8 G B 14 3.420 -4.010 5.692 1.00 4.36 100D 331 ATOM 277 N7 G B 14 4.172 -3.751 6.719 1.00 5.76 100D 332 ATOM 278 C5 G B 14 4.412 -5.012 7.281 1.00 8.36 100D 333 ATOM 279 C6 G B 14 5.175 -5.383 8.425 1.00 10.81 100D 334 ATOM 280 O6 G B 14 5.939 -4.687 9.102 1.00 10.46 100D 335 ATOM 281 N1 G B 14 5.100 -6.738 8.655 1.00 7.70 100D 336 ATOM 282 C2 G B 14 4.415 -7.650 7.890 1.00 6.88 100D 337 ATOM 283 N2 G B 14 4.444 -8.925 8.254 1.00 4.21 100D 338 ATOM 284 N3 G B 14 3.730 -7.316 6.805 1.00 7.97 100D 339 ATOM 285 C4 G B 14 3.774 -5.982 6.566 1.00 7.79 100D 340 ATOM 286 P C B 15 -2.108 -5.846 5.127 1.00 18.17 100D 341 ATOM 287 O1P C B 15 -2.242 -4.630 5.951 1.00 23.09 100D 342 ATOM 288 O2P C B 15 -3.198 -6.237 4.195 1.00 23.53 100D 343 ATOM 289 O5* C B 15 -1.783 -7.100 6.053 1.00 20.88 100D 344 ATOM 290 C5* C B 15 -2.023 -8.439 5.585 1.00 16.99 100D 345 ATOM 291 C4* C B 15 -1.560 -9.527 6.542 1.00 16.47 100D 346 ATOM 292 O4* C B 15 -0.145 -9.414 6.793 1.00 14.34 100D 347 ATOM 293 C3* C B 15 -2.235 -9.419 7.903 1.00 17.63 100D 348 ATOM 294 O3* C B 15 -3.580 -9.983 8.004 1.00 16.81 100D 349 ATOM 295 C2* C B 15 -1.174 -10.022 8.803 1.00 12.88 100D 350 ATOM 296 C1* C B 15 0.116 -9.496 8.210 1.00 14.19 100D 351 ATOM 297 N1 C B 15 0.594 -8.193 8.784 1.00 10.36 100D 352 ATOM 298 C2 C B 15 1.420 -8.271 9.913 1.00 13.07 100D 353 ATOM 299 O2 C B 15 1.626 -9.323 10.519 1.00 11.62 100D 354 ATOM 300 N3 C B 15 1.985 -7.143 10.391 1.00 9.60 100D 355 ATOM 301 C4 C B 15 1.755 -5.962 9.810 1.00 9.75 100D 356 ATOM 302 N4 C B 15 2.507 -4.945 10.242 1.00 10.36 100D 357 ATOM 303 C5 C B 15 0.883 -5.835 8.681 1.00 8.80 100D 358 ATOM 304 C6 C B 15 0.336 -6.973 8.201 1.00 11.04 100D 359 ATOM 305 P G B 16 -4.447 -9.204 9.118 1.00 23.27 100D 360 ATOM 306 O1P G B 16 -4.614 -7.887 8.455 1.00 24.12 100D 361 ATOM 307 O2P G B 16 -5.486 -10.240 8.913 1.00 22.76 100D 362 ATOM 308 O5* G B 16 -4.232 -8.798 10.672 1.00 18.16 100D 363 ATOM 309 C5* G B 16 -4.091 -9.850 11.581 1.00 18.35 100D 364 ATOM 310 C4* G B 16 -3.224 -9.555 12.771 1.00 17.50 100D 365 ATOM 311 O4* G B 16 -1.873 -9.267 12.423 1.00 15.59 100D 366 ATOM 312 C3* G B 16 -3.673 -8.498 13.727 1.00 17.67 100D 367 ATOM 313 O3* G B 16 -4.857 -8.945 14.432 1.00 23.53 100D 368 ATOM 314 C2* G B 16 -2.423 -8.573 14.568 1.00 16.53 100D 369 ATOM 315 C1* G B 16 -1.278 -8.659 13.568 1.00 15.43 100D 370 ATOM 316 N9 G B 16 -0.792 -7.342 13.150 1.00 14.23 100D 371 ATOM 317 C8 G B 16 -1.064 -6.617 12.000 1.00 13.86 100D 372 ATOM 318 N7 G B 16 -0.426 -5.487 11.941 1.00 10.67 100D 373 ATOM 319 C5 G B 16 0.313 -5.477 13.124 1.00 13.65 100D 374 ATOM 320 C6 G B 16 1.184 -4.501 13.652 1.00 10.61 100D 375 ATOM 321 O6 G B 16 1.552 -3.475 13.129 1.00 10.52 100D 376 ATOM 322 N1 G B 16 1.683 -4.846 14.894 1.00 14.28 100D 377 ATOM 323 C2 G B 16 1.388 -6.009 15.567 1.00 12.13 100D 378 ATOM 324 N2 G B 16 1.910 -6.217 16.766 1.00 10.28 100D 379 ATOM 325 N3 G B 16 0.578 -6.929 15.063 1.00 15.53 100D 380 ATOM 326 C4 G B 16 0.082 -6.603 13.853 1.00 12.03 100D 381 ATOM 327 P C B 17 -6.006 -7.956 15.048 1.00 19.94 100D 382 ATOM 328 O1P C B 17 -6.441 -6.892 14.132 1.00 21.49 100D 383 ATOM 329 O2P C B 17 -6.749 -9.243 15.142 1.00 18.85 100D 384 ATOM 330 O5* C B 17 -5.598 -7.385 16.536 1.00 17.70 100D 385 ATOM 331 C5* C B 17 -5.483 -8.267 17.659 1.00 17.29 100D 386 ATOM 332 C4* C B 17 -4.462 -7.850 18.701 1.00 19.19 100D 387 ATOM 333 O4* C B 17 -3.142 -7.783 18.121 1.00 20.08 100D 388 ATOM 334 C3* C B 17 -4.754 -6.460 19.204 1.00 21.26 100D 389 ATOM 335 O3* C B 17 -5.866 -6.375 20.121 1.00 23.03 100D 390 ATOM 336 C2* C B 17 -3.399 -6.104 19.736 1.00 18.88 100D 391 ATOM 337 C1* C B 17 -2.472 -6.604 18.629 1.00 18.39 100D 392 ATOM 338 N1 C B 17 -2.194 -5.587 17.570 1.00 12.74 100D 393 ATOM 339 C2 C B 17 -1.248 -4.622 17.829 1.00 13.09 100D 394 ATOM 340 O2 C B 17 -0.698 -4.517 18.933 1.00 12.24 100D 395 ATOM 341 N3 C B 17 -0.984 -3.712 16.852 1.00 14.35 100D 396 ATOM 342 C4 C B 17 -1.639 -3.762 15.686 1.00 13.79 100D 397 ATOM 343 N4 C B 17 -1.297 -2.921 14.711 1.00 16.68 100D 398 ATOM 344 C5 C B 17 -2.631 -4.748 15.430 1.00 11.59 100D 399 ATOM 345 C6 C B 17 -2.858 -5.633 16.400 1.00 8.53 100D 400 ATOM 346 P C B 18 -7.007 -5.260 19.781 1.00 28.77 100D 401 ATOM 347 O1P C B 18 -7.417 -4.926 18.375 1.00 24.48 100D 402 ATOM 348 O2P C B 18 -8.010 -5.697 20.796 1.00 27.91 100D 403 ATOM 349 O5* C B 18 -6.346 -3.878 20.355 1.00 26.69 100D 404 ATOM 350 C5* C B 18 -5.876 -3.663 21.675 1.00 22.45 100D 405 ATOM 351 C4* C B 18 -4.868 -2.527 21.660 1.00 20.14 100D 406 ATOM 352 O4* C B 18 -3.898 -2.791 20.621 1.00 17.95 100D 407 ATOM 353 C3* C B 18 -5.383 -1.139 21.350 1.00 20.46 100D 408 ATOM 354 O3* C B 18 -6.122 -0.495 22.422 1.00 22.52 100D 409 ATOM 355 C2* C B 18 -4.069 -0.456 20.977 1.00 18.70 100D 410 ATOM 356 C1* C B 18 -3.245 -1.549 20.252 1.00 18.68 100D 411 ATOM 357 N1 C B 18 -3.297 -1.380 18.786 1.00 18.17 100D 412 ATOM 358 C2 C B 18 -2.446 -0.458 18.171 1.00 16.98 100D 413 ATOM 359 O2 C B 18 -1.573 0.166 18.774 1.00 20.32 100D 414 ATOM 360 N3 C B 18 -2.583 -0.258 16.848 1.00 16.82 100D 415 ATOM 361 C4 C B 18 -3.505 -0.931 16.149 1.00 15.76 100D 416 ATOM 362 N4 C B 18 -3.636 -0.665 14.860 1.00 13.34 100D 417 ATOM 363 C5 C B 18 -4.372 -1.893 16.748 1.00 12.67 100D 418 ATOM 364 C6 C B 18 -4.237 -2.080 18.066 1.00 14.81 100D 419 ATOM 365 P G B 19 -7.015 0.794 21.992 1.00 18.68 100D 420 ATOM 366 O1P G B 19 -7.881 0.644 20.808 1.00 18.98 100D 421 ATOM 367 O2P G B 19 -7.592 0.740 23.355 1.00 20.58 100D 422 ATOM 368 O5* G B 19 -6.137 2.085 21.765 1.00 14.67 100D 423 ATOM 369 C5* G B 19 -5.282 2.635 22.743 1.00 14.92 100D 424 ATOM 370 C4* G B 19 -4.265 3.471 22.044 1.00 11.67 100D 425 ATOM 371 O4* G B 19 -3.668 2.725 20.993 1.00 13.34 100D 426 ATOM 372 C3* G B 19 -4.831 4.632 21.315 1.00 12.46 100D 427 ATOM 373 O3* G B 19 -5.233 5.692 22.194 1.00 12.97 100D 428 ATOM 374 C2* G B 19 -3.646 4.994 20.460 1.00 10.60 100D 429 ATOM 375 C1* G B 19 -3.149 3.663 20.010 1.00 11.00 100D 430 ATOM 376 N9 G B 19 -3.670 3.314 18.697 1.00 8.91 100D 431 ATOM 377 C8 G B 19 -4.569 2.317 18.417 1.00 7.23 100D 432 ATOM 378 N7 G B 19 -4.814 2.192 17.179 1.00 8.80 100D 433 ATOM 379 C5 G B 19 -4.038 3.182 16.585 1.00 8.99 100D 434 ATOM 380 C6 G B 19 -3.831 3.450 15.217 1.00 9.86 100D 435 ATOM 381 O6 G B 19 -4.361 2.871 14.270 1.00 14.98 100D 436 ATOM 382 N1 G B 19 -2.868 4.446 14.998 1.00 8.65 100D 437 ATOM 383 C2 G B 19 -2.192 5.116 15.998 1.00 8.58 100D 438 ATOM 384 N2 G B 19 -1.417 6.149 15.640 1.00 8.82 100D 439 ATOM 385 N3 G B 19 -2.387 4.836 17.299 1.00 9.44 100D 440 ATOM 386 C4 G B 19 -3.324 3.871 17.515 1.00 8.64 100D 441 ATOM 387 P G B 20 -6.156 6.845 21.578 1.00 16.17 100D 442 ATOM 388 O1P G B 20 -7.348 6.334 20.882 1.00 19.70 100D 443 ATOM 389 O2P G B 20 -6.346 7.569 22.839 1.00 11.59 100D 444 ATOM 390 O5* G B 20 -5.304 7.716 20.550 1.00 15.64 100D 445 ATOM 391 C5* G B 20 -4.166 8.497 20.960 1.00 13.60 100D 446 ATOM 392 C4* G B 20 -3.731 9.295 19.780 1.00 11.64 100D 447 ATOM 393 O4* G B 20 -3.346 8.405 18.762 1.00 12.78 100D 448 ATOM 394 C3* G B 20 -4.937 10.017 19.154 1.00 9.26 100D 449 ATOM 395 O3* G B 20 -5.162 11.232 19.849 1.00 8.82 100D 450 ATOM 396 C2* G B 20 -4.515 10.231 17.738 1.00 10.28 100D 451 ATOM 397 O2* G B 20 -3.496 11.210 17.640 1.00 14.06 100D 452 ATOM 398 C1* G B 20 -3.782 8.924 17.491 1.00 11.06 100D 453 ATOM 399 N9 G B 20 -4.621 7.966 16.781 1.00 8.70 100D 454 ATOM 400 C8 G B 20 -5.409 6.982 17.305 1.00 8.15 100D 455 ATOM 401 N7 G B 20 -5.951 6.226 16.408 1.00 9.88 100D 456 ATOM 402 C5 G B 20 -5.496 6.753 15.190 1.00 10.42 100D 457 ATOM 403 C6 G B 20 -5.780 6.342 13.855 1.00 11.50 100D 458 ATOM 404 O6 G B 20 -6.476 5.399 13.485 1.00 13.46 100D 459 ATOM 405 N1 G B 20 -5.138 7.125 12.924 1.00 8.26 100D 460 ATOM 406 C2 G B 20 -4.310 8.187 13.214 1.00 7.88 100D 461 ATOM 407 N2 G B 20 -3.735 8.801 12.170 1.00 6.62 100D 462 ATOM 408 N3 G B 20 -4.043 8.594 14.477 1.00 8.59 100D 463 ATOM 409 C4 G B 20 -4.676 7.821 15.410 1.00 7.98 100D 464 TER 410 G B 20 100D 465 HETATM 411 N1 SPM 21 10.683 -8.783 22.839 1.00 40.13 100D 466 HETATM 412 C2 SPM 21 11.531 -7.621 23.379 1.00 38.06 100D 467 HETATM 413 C3 SPM 21 10.826 -6.312 23.033 1.00 36.69 100D 468 HETATM 414 C4 SPM 21 11.754 -5.116 22.994 1.00 35.02 100D 469 HETATM 415 N5 SPM 21 10.958 -3.909 22.549 1.00 32.86 100D 470 HETATM 416 C6 SPM 21 12.018 -2.878 22.231 1.00 32.94 100D 471 HETATM 417 C7 SPM 21 11.419 -1.515 22.220 1.00 31.05 100D 472 HETATM 418 C8 SPM 21 12.460 -0.586 21.671 1.00 30.79 100D 473 HETATM 419 C9 SPM 21 12.057 0.847 21.888 1.00 28.48 100D 474 HETATM 420 N10 SPM 21 13.064 1.749 21.221 1.00 28.45 100D 475 HETATM 421 C11 SPM 21 13.493 2.749 22.270 1.00 30.71 100D 476 HETATM 422 C12 SPM 21 14.237 3.946 21.699 1.00 31.37 100D 477 HETATM 423 C13 SPM 21 14.691 4.712 22.920 1.00 32.44 100D 478 HETATM 424 N14 SPM 21 14.460 6.175 22.642 1.00 34.72 100D 479 HETATM 425 O HOH 22 -2.974 -2.437 11.925 1.00 16.09 100D 480 HETATM 426 O HOH 23 4.908 -5.520 0.996 1.00 18.38 100D 481 HETATM 427 O HOH 24 -7.781 4.610 18.814 1.00 18.46 100D 482 HETATM 428 O HOH 25 -0.410 11.047 5.984 1.00 21.92 100D 483 HETATM 429 O HOH 26 -8.768 2.303 25.439 1.00 63.34 100D 484 HETATM 430 O HOH 27 2.982 -6.730 19.716 1.00 59.88 100D 485 HETATM 431 O HOH 28 14.965 -12.628 -1.536 1.00 20.30 100D 486 HETATM 432 O HOH 29 11.946 -14.326 0.320 1.00 19.82 100D 487 HETATM 433 O HOH 30 10.067 -5.986 15.026 1.00 53.92 100D 488 HETATM 434 O HOH 31 12.687 -7.091 6.513 1.00 22.27 100D 489 HETATM 435 O HOH 32 12.609 -9.474 8.227 1.00 37.71 100D 490 HETATM 436 O HOH 33 -2.941 -7.858 2.063 1.00 27.19 100D 491 HETATM 437 O HOH 34 7.529 -3.577 14.088 1.00 21.79 100D 492 HETATM 438 O HOH 35 1.254 -0.882 12.378 1.00 24.27 100D 493 HETATM 439 O HOH 36 3.423 0.963 13.195 1.00 29.99 100D 494 HETATM 440 O HOH 37 7.112 -6.175 -0.485 1.00 27.77 100D 495 HETATM 441 O HOH 38 -0.686 -3.219 10.199 1.00 34.51 100D 496 HETATM 442 O HOH 39 9.580 7.535 14.458 1.00 36.42 100D 497 HETATM 443 O HOH 40 13.715 -4.726 5.032 1.00 69.56 100D 498 HETATM 444 O HOH 41 5.720 -2.345 11.434 1.00 31.09 100D 499 HETATM 445 O HOH 42 3.591 6.788 4.471 1.00 54.80 100D 500 HETATM 446 O HOH 43 13.578 -15.605 7.916 1.00 68.31 100D 501 HETATM 447 O HOH 44 14.574 -10.275 18.466 1.00 49.77 100D 502 HETATM 448 O HOH 45 9.740 9.480 0.051 1.00 32.13 100D 503 HETATM 449 O HOH 46 0.657 2.761 2.939 1.00 32.50 100D 504 HETATM 450 O HOH 47 -4.337 -5.705 11.632 1.00 61.29 100D 505 HETATM 451 O HOH 48 8.511 0.032 6.773 1.00 19.39 100D 506 HETATM 452 O HOH 49 4.696 -1.081 7.336 1.00 33.58 100D 507 HETATM 453 O HOH 50 8.729 8.283 20.312 1.00 32.25 100D 508 HETATM 454 O HOH 51 -6.031 -4.587 15.810 1.00 44.75 100D 509 HETATM 455 O HOH 52 3.985 7.860 0.750 1.00 43.33 100D 510 HETATM 456 O HOH 53 -9.947 -8.411 16.066 1.00 42.79 100D 511 HETATM 457 O HOH 54 14.022 -9.173 2.574 1.00 61.84 100D 512 HETATM 458 O HOH 55 8.927 4.925 21.552 1.00 21.30 100D 513 HETATM 459 O HOH 56 12.080 -9.656 20.565 1.00 39.11 100D 514 HETATM 460 O HOH 57 10.264 3.453 5.213 1.00 32.36 100D 515 HETATM 461 O HOH 58 7.585 8.903 10.458 1.00 55.81 100D 516 HETATM 462 O HOH 59 6.958 8.256 6.843 1.00 25.61 100D 517 HETATM 463 O HOH 60 7.487 1.041 16.040 1.00 46.35 100D 518 HETATM 464 O HOH 61 -0.194 -3.247 7.396 1.00 35.93 100D 519 HETATM 465 O HOH 62 8.225 6.727 12.206 1.00 60.91 100D 520 HETATM 466 O HOH 63 -7.060 4.463 4.604 1.00 46.27 100D 521 HETATM 467 O HOH 64 7.946 3.533 12.709 1.00 28.03 100D 522 HETATM 468 O HOH 65 6.779 -1.926 8.904 1.00 41.06 100D 523 HETATM 469 O HOH 66 -4.616 1.948 8.938 1.00 36.90 100D 524 HETATM 470 O HOH 67 2.587 3.984 4.922 1.00 71.03 100D 525 HETATM 471 O HOH 68 -2.870 3.373 6.568 1.00 35.34 100D 526 HETATM 472 O HOH 69 -2.641 -4.676 8.852 1.00 65.95 100D 527 HETATM 473 O HOH 70 7.896 2.158 5.060 1.00 37.59 100D 528 HETATM 474 O HOH 71 22.021 4.027 -3.798 1.00 67.65 100D 529 HETATM 475 O HOH 72 -8.176 -1.645 24.639 1.00 49.61 100D 530 HETATM 476 O HOH 73 17.116 0.579 15.466 1.00 47.99 100D 531 HETATM 477 O HOH 74 -2.555 0.759 5.884 1.00 40.81 100D 532 HETATM 478 O HOH 75 5.250 1.995 7.543 1.00 70.98 100D 533 HETATM 479 O HOH 76 -10.113 -6.723 18.202 1.00 59.20 100D 534 HETATM 480 O HOH 77 1.829 -2.266 9.724 1.00 75.20 100D 535 HETATM 481 O HOH 78 -8.873 -3.504 22.680 1.00 79.41 100D 536 HETATM 482 O HOH 79 -9.310 -1.446 19.391 1.00 71.79 100D 537 HETATM 483 O HOH 80 -6.613 0.677 10.598 1.00 80.35 100D 538 HETATM 484 O HOH 81 -7.134 2.452 7.202 1.00 72.90 100D 539 HETATM 485 O HOH 82 13.359 4.222 15.085 1.00 55.82 100D 540 HETATM 486 O HOH 83 -1.981 3.230 3.724 1.00 91.06 100D 541 HETATM 487 O HOH 84 15.966 3.620 16.068 1.00 97.71 100D 542 HETATM 488 O HOH 85 13.277 -1.574 6.340 1.00 80.86 100D 543 HETATM 489 O HOH 86 4.216 1.820 10.481 1.00 76.69 100D 544 HETATM 490 O HOH 87 13.318 8.996 -1.358 1.00 49.18 100D 545 HETATM 491 O HOH 88 -2.029 -10.316 17.858 1.00 83.02 100D 546 CONECT 411 412 100D 547 CONECT 412 411 413 100D 548 CONECT 413 412 414 100D 549 CONECT 414 413 415 100D 550 CONECT 415 414 416 100D 551 CONECT 416 415 417 100D 552 CONECT 417 416 418 100D 553 CONECT 418 417 419 100D 554 CONECT 419 418 420 100D 555 CONECT 420 419 421 100D 556 CONECT 421 420 422 100D 557 CONECT 422 421 423 100D 558 CONECT 423 422 424 100D 559 CONECT 424 423 100D 560 MASTER 29 0 1 0 0 0 0 6 489 2 14 2 100D 561 END 100D 562 HEADER DEOXYRIBONUCLEIC ACID 14-DEC-94 101D 101D 2 COMPND DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(BR)CP*GP*CP*G)-3') 101D 3 COMPND 2 COMPLEXED WITH NETROPSIN, RE-REFINEMENT 101D 4 SOURCE SYNTHETIC 101D 5 AUTHOR D.S.GOODSELL,M.L.KOPKA,R.E.DICKERSON 101D 6 REVDAT 1 27-FEB-95 101D 0 101D 7 JRNL AUTH D.S.GOODSELL,M.L.KOPKA,R.E.DICKERSON 101D 8 JRNL TITL REFINEMENT OF NETROPSIN BOUND TO DNA: BIAS AND 101D 9 JRNL TITL 2 FEEDBACK IN ELECTRON DENSITY MAP INTERPRETATION 101D 10 JRNL REF TO BE PUBLISHED 101D 11 JRNL REFN 0353 101D 12 REMARK 1 101D 13 REMARK 1 REFERENCE 1 101D 14 REMARK 1 AUTH M.L.KOPKA,C.YOON,D.S.GOODSELL,P.PJURA, 101D 15 REMARK 1 AUTH 2 R.E.DICKERSON,M.L.KOPKA,C.YOON,D.S.GOODSELL, 101D 16 REMARK 1 AUTH 3 P.PJURA,R.E.DICKERSON 101D 17 REMARK 1 TITL BINDING OF AN ANTITUMOR DRUG TO DNA. NETROPSIN AND 101D 18 REMARK 1 TITL 2 C-G-C-G-A-A-T-T-BRC-G-C-G 101D 19 REMARK 1 REF J.MOL.BIOL. V. 183 553 1985 101D 20 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 0070 101D 21 REMARK 2 101D 22 REMARK 2 RESOLUTION. 2.25 ANGSTROMS. 101D 23 REMARK 3 101D 24 REMARK 3 REFINEMENT. 101D 25 REMARK 3 PROGRAM NUCLSQ 101D 26 REMARK 3 AUTHORS WESTHOF,DUMAS,MORAS 101D 27 REMARK 3 R VALUE 0.163 101D 28 REMARK 3 FREE R VALUE 0.252 101D 29 REMARK 3 101D 30 REMARK 3 NUMBER OF REFLECTIONS 2430 101D 31 REMARK 3 RESOLUTION RANGE 8.0 - 2.25 ANGSTROMS 101D 32 REMARK 3 DATA CUTOFF 2.0 SIGMA(F) 101D 33 REMARK 3 101D 34 REMARK 3 NUMBER OF PROTEIN ATOMS 0 101D 35 REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 488 101D 36 REMARK 3 NUMBER OF SOLVENT ATOMS 33 101D 37 REMARK 3 101D 38 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 101D 39 REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 101D 40 REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 101D 41 REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 101D 42 REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 101D 43 REMARK 3 SUGAR-BASE BOND DISTANCE 0.024(0.030) 101D 44 REMARK 3 SUGAR-BASE BOND ANGLE DISTANCE 0.040(0.040) 101D 45 REMARK 3 PHOSPHATE BOND DISTANCE 0.026(0.040) 101D 46 REMARK 3 PHOSPHATE BOND ANGLE DISTANCE, H-BOND 0.057(0.050) 101D 47 REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.014(0.020) 101D 48 REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.161(0.150) 101D 49 REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 101D 50 REMARK 3 SINGLE TORSION CONTACT 0.093(0.100) 101D 51 REMARK 3 MULTIPLE TORSION CONTACT 0.097(0.100) 101D 52 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 101D 53 REMARK 3 SUGAR-BASE BOND 4.282(6.000) 101D 54 REMARK 3 SUGAR-BASE ANGLE 4.990(6.000) 101D 55 REMARK 3 PHOSPHATE BOND 5.693(6.000) 101D 56 REMARK 3 PHOSPHATE BOND ANGLE, H-BOND 5.227(6.000) 101D 57 REMARK 101 101D 58 REMARK 101 RESIDUE +C A 9 HAS BR BONDED TO C5. 101D 59 REMARK 101 RESIDUE +C B 21 HAS BR BONDED TO C5. 101D 60 REMARK 105 101D 61 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS 101D 62 REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY 101D 63 REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING 101D 64 REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. 101D 65 REMARK 106 101D 66 REMARK 106 THE HYDROGEN BONDS BETWEEN BASE PAIRS IN THIS ENTRY FOLLOW 101D 67 REMARK 106 THE CONVENTIONAL WATSON-CRICK HYDROGEN BONDING PATTERN. 101D 68 REMARK 106 THEY HAVE NOT BEEN PRESENTED ON *CONECT* RECORDS IN THIS 101D 69 REMARK 106 ENTRY. 101D 70 SEQRES 1 A 12 C G C G A A T T +C G C G 101D 71 SEQRES 1 B 12 C G C G A A T T +C G C G 101D 72 HET BR A 9 1 BROMINE 101D 73 HET BR B 21 1 BROMINE 101D 74 HET NT 25 31 NETROPSIN 101D 75 HET MO3 26 4 MAGNESIUM ION, 3 WATERS COORDINATED 101D 76 FORMUL 3 BR 2(BR1) 101D 77 FORMUL 4 NT C18 H26 N10 O3 101D 78 FORMUL 5 MO3 H6 O3 MG1 2+ 101D 79 FORMUL 6 HOH *33(H2 O1) 101D 80 CRYST1 24.270 39.620 63.570 90.00 90.00 90.00 P 21 21 21 4 101D 81 ORIGX1 1.000000 0.000000 0.000000 0.00000 101D 82 ORIGX2 0.000000 1.000000 0.000000 0.00000 101D 83 ORIGX3 0.000000 0.000000 1.000000 0.00000 101D 84 SCALE1 0.041203 0.000000 0.000000 0.00000 101D 85 SCALE2 0.000000 0.025240 0.000000 0.00000 101D 86 SCALE3 0.000000 0.000000 0.015731 0.00000 101D 87 ATOM 1 O5* C A 1 18.598 34.469 24.672 1.00 23.24 101D 88 ATOM 2 C5* C A 1 19.853 34.632 23.883 1.00 8.00 101D 89 ATOM 3 C4* C A 1 20.375 33.233 23.597 1.00 8.78 101D 90 ATOM 4 O4* C A 1 19.588 32.144 23.890 1.00 4.39 101D 91 ATOM 5 C3* C A 1 20.724 33.087 22.103 1.00 7.95 101D 92 ATOM 6 O3* C A 1 22.134 32.896 22.052 1.00 9.69 101D 93 ATOM 7 C2* C A 1 19.831 31.942 21.627 1.00 6.58 101D 94 ATOM 8 C1* C A 1 19.540 31.137 22.796 1.00 1.06 101D 95 ATOM 9 N1 C A 1 18.224 30.436 22.936 1.00 0.29 101D 96 ATOM 10 C2 C A 1 18.312 29.192 23.521 1.00 0.00 101D 97 ATOM 11 O2 C A 1 19.377 28.685 23.820 1.00 3.13 101D 98 ATOM 12 N3 C A 1 17.176 28.507 23.712 1.00 0.88 101D 99 ATOM 13 C4 C A 1 15.928 28.994 23.419 1.00 0.48 101D 100 ATOM 14 N4 C A 1 14.909 28.182 23.705 1.00 0.00 101D 101 ATOM 15 C5 C A 1 15.868 30.262 22.879 1.00 0.82 101D 102 ATOM 16 C6 C A 1 17.011 30.931 22.644 1.00 0.00 101D 103 ATOM 17 P G A 2 22.882 32.793 20.648 1.00 16.46 101D 104 ATOM 18 O1P G A 2 22.030 33.499 19.624 1.00 15.08 101D 105 ATOM 19 O2P G A 2 24.263 33.416 20.654 1.00 19.66 101D 106 ATOM 20 O5* G A 2 22.828 31.228 20.393 1.00 11.47 101D 107 ATOM 21 C5* G A 2 23.183 30.250 21.391 1.00 12.48 101D 108 ATOM 22 C4* G A 2 23.275 28.946 20.609 1.00 9.02 101D 109 ATOM 23 O4* G A 2 22.061 28.249 20.845 1.00 8.75 101D 110 ATOM 24 C3* G A 2 23.445 28.994 19.090 1.00 6.66 101D 111 ATOM 25 O3* G A 2 24.357 27.995 18.651 1.00 12.59 101D 112 ATOM 26 C2* G A 2 22.047 28.780 18.562 1.00 4.95 101D 113 ATOM 27 C1* G A 2 21.484 27.881 19.630 1.00 1.69 101D 114 ATOM 28 N9 G A 2 20.028 27.995 19.745 1.00 0.00 101D 115 ATOM 29 C8 G A 2 19.202 29.057 19.465 1.00 0.00 101D 116 ATOM 30 N7 G A 2 17.972 28.812 19.643 1.00 0.00 101D 117 ATOM 31 C5 G A 2 17.933 27.484 20.094 1.00 0.00 101D 118 ATOM 32 C6 G A 2 16.841 26.656 20.495 1.00 0.00 101D 119 ATOM 33 O6 G A 2 15.678 26.926 20.476 1.00 0.00 101D 120 ATOM 34 N1 G A 2 17.234 25.412 20.895 1.00 0.00 101D 121 ATOM 35 C2 G A 2 18.574 25.000 20.857 1.00 0.90 101D 122 ATOM 36 N2 G A 2 18.763 23.709 21.226 1.00 0.00 101D 123 ATOM 37 N3 G A 2 19.613 25.749 20.533 1.00 0.00 101D 124 ATOM 38 C4 G A 2 19.215 26.965 20.152 1.00 0.00 101D 125 ATOM 39 P C A 3 25.149 27.599 17.342 1.00 13.81 101D 126 ATOM 40 O1P C A 3 24.552 28.451 16.261 1.00 1.67 101D 127 ATOM 41 O2P C A 3 26.588 27.904 17.704 1.00 10.74 101D 128 ATOM 42 O5* C A 3 24.787 26.062 16.967 1.00 0.28 101D 129 ATOM 43 C5* C A 3 24.867 24.929 17.736 1.00 8.45 101D 130 ATOM 44 C4* C A 3 23.617 24.125 17.711 1.00 2.36 101D 131 ATOM 45 O4* C A 3 22.438 24.794 18.086 1.00 5.43 101D 132 ATOM 46 C3* C A 3 23.294 23.602 16.299 1.00 11.82 101D 133 ATOM 47 O3* C A 3 24.069 22.393 16.026 1.00 9.10 101D 134 ATOM 48 C2* C A 3 21.799 23.304 16.382 1.00 3.92 101D 135 ATOM 49 C1* C A 3 21.326 23.942 17.596 1.00 0.00 101D 136 ATOM 50 N1 C A 3 20.207 24.794 17.215 1.00 0.00 101D 137 ATOM 51 C2 C A 3 18.931 24.434 17.558 1.00 0.68 101D 138 ATOM 52 O2 C A 3 18.717 23.419 18.187 1.00 4.99 101D 139 ATOM 53 N3 C A 3 17.899 25.285 17.240 1.00 0.00 101D 140 ATOM 54 C4 C A 3 18.115 26.446 16.611 1.00 3.09 101D 141 ATOM 55 N4 C A 3 17.108 27.290 16.312 1.00 0.11 101D 142 ATOM 56 C5 C A 3 19.462 26.811 16.242 1.00 3.95 101D 143 ATOM 57 C6 C A 3 20.445 25.983 16.554 1.00 3.17 101D 144 ATOM 58 P G A 4 23.981 21.716 14.596 1.00 6.01 101D 145 ATOM 59 O1P G A 4 23.253 22.659 13.674 1.00 9.28 101D 146 ATOM 60 O2P G A 4 25.377 21.426 14.195 1.00 20.32 101D 147 ATOM 61 O5* G A 4 22.991 20.464 14.818 1.00 12.36 101D 148 ATOM 62 C5* G A 4 23.013 19.497 15.854 1.00 0.00 101D 149 ATOM 63 C4* G A 4 21.695 18.816 15.981 1.00 6.13 101D 150 ATOM 64 O4* G A 4 20.513 19.525 16.179 1.00 0.00 101D 151 ATOM 65 C3* G A 4 21.353 17.932 14.704 1.00 3.17 101D 152 ATOM 66 O3* G A 4 20.646 16.842 15.193 1.00 0.00 101D 153 ATOM 67 C2* G A 4 20.540 18.891 13.877 1.00 2.97 101D 154 ATOM 68 C1* G A 4 19.741 19.560 15.009 1.00 0.00 101D 155 ATOM 69 N9 G A 4 19.421 20.896 14.519 1.00 0.00 101D 156 ATOM 70 C8 G A 4 20.103 21.815 13.782 1.00 0.00 101D 157 ATOM 71 N7 G A 4 19.452 22.912 13.585 1.00 0.00 101D 158 ATOM 72 C5 G A 4 18.222 22.706 14.163 1.00 0.00 101D 159 ATOM 73 C6 G A 4 17.059 23.518 14.278 1.00 0.95 101D 160 ATOM 74 O6 G A 4 16.938 24.695 13.795 1.00 5.42 101D 161 ATOM 75 N1 G A 4 16.018 22.960 14.983 1.00 0.00 101D 162 ATOM 76 C2 G A 4 16.149 21.724 15.543 1.00 0.00 101D 163 ATOM 77 N2 G A 4 15.084 21.244 16.204 1.00 0.46 101D 164 ATOM 78 N3 G A 4 17.181 20.892 15.479 1.00 0.00 101D 165 ATOM 79 C4 G A 4 18.181 21.466 14.755 1.00 2.17 101D 166 ATOM 80 P A A 5 20.047 15.713 14.291 1.00 7.55 101D 167 ATOM 81 O1P A A 5 20.785 15.872 13.045 1.00 10.20 101D 168 ATOM 82 O2P A A 5 20.156 14.338 14.856 1.00 14.37 101D 169 ATOM 83 O5* A A 5 18.501 16.280 14.284 1.00 10.75 101D 170 ATOM 84 C5* A A 5 17.887 16.387 15.594 1.00 9.60 101D 171 ATOM 85 C4* A A 5 16.397 16.256 15.556 1.00 6.17 101D 172 ATOM 86 O4* A A 5 15.819 17.508 15.136 1.00 5.26 101D 173 ATOM 87 C3* A A 5 15.836 15.214 14.621 1.00 6.94 101D 174 ATOM 88 O3* A A 5 14.598 14.663 15.022 1.00 7.93 101D 175 ATOM 89 C2* A A 5 15.831 16.010 13.273 1.00 6.24 101D 176 ATOM 90 C1* A A 5 15.377 17.369 13.725 1.00 0.41 101D 177 ATOM 91 N9 A A 5 16.001 18.471 12.962 1.00 0.00 101D 178 ATOM 92 C8 A A 5 17.244 18.522 12.371 1.00 0.00 101D 179 ATOM 93 N7 A A 5 17.516 19.640 11.830 1.00 0.00 101D 180 ATOM 94 C5 A A 5 16.431 20.436 12.091 1.00 0.10 101D 181 ATOM 95 C6 A A 5 16.089 21.775 11.748 1.00 0.00 101D 182 ATOM 96 N6 A A 5 16.853 22.572 11.048 1.00 1.87 101D 183 ATOM 97 N1 A A 5 14.873 22.187 12.186 1.00 0.00 101D 184 ATOM 98 C2 A A 5 14.050 21.395 12.854 1.00 0.00 101D 185 ATOM 99 N3 A A 5 14.288 20.155 13.210 1.00 0.00 101D 186 ATOM 100 C4 A A 5 15.475 19.711 12.784 1.00 0.00 101D 187 ATOM 101 P A A 6 13.535 13.819 14.132 1.00 4.64 101D 188 ATOM 102 O1P A A 6 14.203 12.766 13.413 1.00 7.71 101D 189 ATOM 103 O2P A A 6 12.528 13.384 15.130 1.00 10.89 101D 190 ATOM 104 O5* A A 6 12.810 14.964 13.242 1.00 13.07 101D 191 ATOM 105 C5* A A 6 11.951 15.816 14.062 1.00 2.46 101D 192 ATOM 106 C4* A A 6 10.849 16.450 13.235 1.00 0.77 101D 193 ATOM 107 O4* A A 6 11.407 17.484 12.498 1.00 0.40 101D 194 ATOM 108 C3* A A 6 10.121 15.602 12.212 1.00 3.83 101D 195 ATOM 109 O3* A A 6 8.769 15.967 12.161 1.00 8.17 101D 196 ATOM 110 C2* A A 6 10.868 15.943 10.902 1.00 3.45 101D 197 ATOM 111 C1* A A 6 11.232 17.310 11.099 1.00 0.00 101D 198 ATOM 112 N9 A A 6 12.531 17.746 10.559 1.00 3.73 101D 199 ATOM 113 C8 A A 6 13.766 17.203 10.419 1.00 0.00 101D 200 ATOM 114 N7 A A 6 14.635 17.987 9.866 1.00 0.00 101D 201 ATOM 115 C5 A A 6 13.950 19.164 9.637 1.00 1.08 101D 202 ATOM 116 C6 A A 6 14.322 20.412 9.046 1.00 0.00 101D 203 ATOM 117 N6 A A 6 15.533 20.733 8.588 1.00 0.00 101D 204 ATOM 118 N1 A A 6 13.327 21.316 8.970 1.00 0.00 101D 205 ATOM 119 C2 A A 6 12.057 21.062 9.440 1.00 2.98 101D 206 ATOM 120 N3 A A 6 11.637 19.957 10.006 1.00 0.00 101D 207 ATOM 121 C4 A A 6 12.647 19.057 10.076 1.00 0.08 101D 208 ATOM 122 P T A 7 7.606 15.436 11.214 1.00 1.53 101D 209 ATOM 123 O1P T A 7 8.145 14.319 10.451 1.00 3.15 101D 210 ATOM 124 O2P T A 7 6.439 14.854 12.072 1.00 8.02 101D 211 ATOM 125 O5* T A 7 7.077 16.688 10.457 1.00 5.18 101D 212 ATOM 126 C5* T A 7 7.203 18.094 10.781 1.00 2.59 101D 213 ATOM 127 C4* T A 7 7.373 18.716 9.402 1.00 0.14 101D 214 ATOM 128 O4* T A 7 8.715 18.724 9.071 1.00 0.00 101D 215 ATOM 129 C3* T A 7 6.628 18.114 8.201 1.00 0.00 101D 216 ATOM 130 O3* T A 7 5.810 19.160 7.660 1.00 11.81 101D 217 ATOM 131 C2* T A 7 7.725 17.865 7.183 1.00 1.18 101D 218 ATOM 132 C1* T A 7 8.730 18.919 7.597 1.00 2.49 101D 219 ATOM 133 N1 T A 7 10.104 18.653 7.209 1.00 1.91 101D 220 ATOM 134 C2 T A 7 10.822 19.782 6.732 1.00 8.72 101D 221 ATOM 135 O2 T A 7 10.300 20.900 6.560 1.00 0.61 101D 222 ATOM 136 N3 T A 7 12.152 19.568 6.363 1.00 2.81 101D 223 ATOM 137 C4 T A 7 12.727 18.344 6.522 1.00 0.00 101D 224 ATOM 138 O4 T A 7 13.950 18.225 6.198 1.00 4.45 101D 225 ATOM 139 C5 T A 7 11.992 17.262 7.063 1.00 0.00 101D 226 ATOM 140 C5M T A 7 12.681 15.943 7.228 1.00 0.00 101D 227 ATOM 141 C6 T A 7 10.701 17.453 7.380 1.00 0.00 101D 228 ATOM 142 P T A 8 4.512 19.196 6.732 1.00 4.24 101D 229 ATOM 143 O1P T A 8 4.691 17.912 6.046 1.00 10.54 101D 230 ATOM 144 O2P T A 8 3.405 19.529 7.641 1.00 8.40 101D 231 ATOM 145 O5* T A 8 4.701 20.353 5.658 1.00 4.41 101D 232 ATOM 146 C5* T A 8 5.412 21.537 5.848 1.00 0.00 101D 233 ATOM 147 C4* T A 8 6.165 21.799 4.596 1.00 5.60 101D 234 ATOM 148 O4* T A 8 7.446 21.224 4.660 1.00 0.00 101D 235 ATOM 149 C3* T A 8 5.517 21.276 3.274 1.00 0.00 101D 236 ATOM 150 O3* T A 8 4.653 22.235 2.784 1.00 12.82 101D 237 ATOM 151 C2* T A 8 6.723 21.014 2.435 1.00 0.13 101D 238 ATOM 152 C1* T A 8 7.927 21.205 3.248 1.00 0.00 101D 239 ATOM 153 N1 T A 8 8.919 20.127 3.159 1.00 0.41 101D 240 ATOM 154 C2 T A 8 10.174 20.468 2.721 1.00 3.05 101D 241 ATOM 155 O2 T A 8 10.463 21.613 2.352 1.00 7.82 101D 242 ATOM 156 N3 T A 8 11.138 19.493 2.670 1.00 0.00 101D 243 ATOM 157 C4 T A 8 10.912 18.229 3.070 1.00 0.00 101D 244 ATOM 158 O4 T A 8 11.878 17.429 2.950 1.00 2.32 101D 245 ATOM 159 C5 T A 8 9.618 17.881 3.541 1.00 1.61 101D 246 ATOM 160 C5M T A 8 9.303 16.454 3.948 1.00 0.00 101D 247 ATOM 161 C6 T A 8 8.662 18.843 3.560 1.00 1.93 101D 248 ATOM 162 P +C A 9 4.005 22.841 1.424 1.00 10.95 101D 249 ATOM 163 O1P +C A 9 3.434 21.541 0.947 1.00 24.39 101D 250 ATOM 164 O2P +C A 9 3.257 24.081 1.799 1.00 13.20 101D 251 ATOM 165 O5* +C A 9 5.165 23.174 0.394 1.00 23.52 101D 252 ATOM 166 C5* +C A 9 6.315 23.962 0.648 1.00 18.30 101D 253 ATOM 167 C4* +C A 9 7.286 23.732 -0.496 1.00 20.77 101D 254 ATOM 168 O4* +C A 9 8.186 22.675 -0.286 1.00 15.26 101D 255 ATOM 169 C3* +C A 9 6.640 23.530 -1.875 1.00 18.44 101D 256 ATOM 170 O3* +C A 9 6.589 24.850 -2.479 1.00 21.65 101D 257 ATOM 171 C2* +C A 9 7.497 22.480 -2.524 1.00 18.67 101D 258 ATOM 172 C1* +C A 9 8.694 22.270 -1.615 1.00 15.93 101D 259 ATOM 173 N1 +C A 9 9.084 20.880 -1.297 1.00 13.10 101D 260 ATOM 174 C2 +C A 9 10.397 20.535 -1.221 1.00 4.96 101D 261 ATOM 175 O2 +C A 9 11.256 21.339 -1.475 1.00 2.55 101D 262 ATOM 176 N3 +C A 9 10.667 19.239 -0.839 1.00 11.08 101D 263 ATOM 177 C4 +C A 9 9.686 18.348 -0.547 1.00 11.08 101D 264 ATOM 178 N4 +C A 9 10.038 17.100 -0.197 1.00 6.34 101D 265 ATOM 179 C5 +C A 9 8.312 18.744 -0.636 1.00 7.97 101D 266 ATOM 180 C6 +C A 9 8.084 19.984 -0.992 1.00 7.56 101D 267 ATOM 181 P G A 10 6.587 25.400 -3.929 1.00 22.62 101D 268 ATOM 182 O1P G A 10 5.633 24.434 -4.666 1.00 22.30 101D 269 ATOM 183 O2P G A 10 6.084 26.803 -4.100 1.00 30.26 101D 270 ATOM 184 O5* G A 10 7.982 25.182 -4.641 1.00 28.83 101D 271 ATOM 185 C5* G A 10 9.322 25.642 -4.545 1.00 28.10 101D 272 ATOM 186 C4* G A 10 10.121 24.881 -5.626 1.00 25.89 101D 273 ATOM 187 O4* G A 10 10.412 23.554 -5.187 1.00 18.36 101D 274 ATOM 188 C3* G A 10 9.366 24.766 -6.948 1.00 21.47 101D 275 ATOM 189 O3* G A 10 10.150 24.798 -8.124 1.00 30.03 101D 276 ATOM 190 C2* G A 10 8.662 23.435 -6.700 1.00 15.21 101D 277 ATOM 191 C1* G A 10 9.846 22.643 -6.147 1.00 8.62 101D 278 ATOM 192 N9 G A 10 9.490 21.371 -5.518 1.00 9.05 101D 279 ATOM 193 C8 G A 10 8.257 20.868 -5.168 1.00 3.14 101D 280 ATOM 194 N7 G A 10 8.300 19.715 -4.602 1.00 1.53 101D 281 ATOM 195 C5 G A 10 9.633 19.382 -4.533 1.00 5.72 101D 282 ATOM 196 C6 G A 10 10.307 18.241 -4.024 1.00 6.26 101D 283 ATOM 197 O6 G A 10 9.764 17.251 -3.503 1.00 5.15 101D 284 ATOM 198 N1 G A 10 11.701 18.261 -4.151 1.00 1.86 101D 285 ATOM 199 C2 G A 10 12.319 19.315 -4.730 1.00 2.15 101D 286 ATOM 200 N2 G A 10 13.669 19.156 -4.755 1.00 2.64 101D 287 ATOM 201 N3 G A 10 11.761 20.432 -5.213 1.00 0.00 101D 288 ATOM 202 C4 G A 10 10.422 20.388 -5.105 1.00 9.17 101D 289 ATOM 203 P C A 11 10.732 26.026 -8.995 1.00 31.17 101D 290 ATOM 204 O1P C A 11 9.791 26.260 -10.139 1.00 34.32 101D 291 ATOM 205 O2P C A 11 10.771 27.235 -8.124 1.00 31.75 101D 292 ATOM 206 O5* C A 11 12.118 25.488 -9.580 1.00 26.25 101D 293 ATOM 207 C5* C A 11 13.368 25.773 -8.925 1.00 22.53 101D 294 ATOM 208 C4* C A 11 14.222 24.501 -8.944 1.00 17.06 101D 295 ATOM 209 O4* C A 11 13.463 23.491 -8.277 1.00 23.27 101D 296 ATOM 210 C3* C A 11 14.547 23.915 -10.273 1.00 13.76 101D 297 ATOM 211 O3* C A 11 15.703 24.493 -10.947 1.00 16.30 101D 298 ATOM 212 C2* C A 11 14.674 22.421 -9.968 1.00 13.52 101D 299 ATOM 213 C1* C A 11 13.953 22.148 -8.741 1.00 10.10 101D 300 ATOM 214 N1 C A 11 12.744 21.323 -8.709 1.00 10.77 101D 301 ATOM 215 C2 C A 11 12.815 20.079 -8.092 1.00 8.27 101D 302 ATOM 216 O2 C A 11 13.851 19.644 -7.641 1.00 7.43 101D 303 ATOM 217 N3 C A 11 11.667 19.319 -8.010 1.00 9.83 101D 304 ATOM 218 C4 C A 11 10.489 19.755 -8.518 1.00 4.31 101D 305 ATOM 219 N4 C A 11 9.434 18.982 -8.423 1.00 2.49 101D 306 ATOM 220 C5 C A 11 10.419 21.038 -9.148 1.00 10.25 101D 307 ATOM 221 C6 C A 11 11.545 21.779 -9.205 1.00 8.83 101D 308 ATOM 222 P G A 12 15.773 24.105 -12.542 1.00 14.43 101D 309 ATOM 223 O1P G A 12 14.375 23.843 -12.981 1.00 26.65 101D 310 ATOM 224 O2P G A 12 16.300 25.139 -13.426 1.00 17.80 101D 311 ATOM 225 O5* G A 12 16.642 22.774 -12.383 1.00 17.22 101D 312 ATOM 226 C5* G A 12 17.875 22.639 -11.633 1.00 0.00 101D 313 ATOM 227 C4* G A 12 18.115 21.121 -11.722 1.00 8.26 101D 314 ATOM 228 O4* G A 12 17.156 20.448 -10.928 1.00 0.00 101D 315 ATOM 229 C3* G A 12 18.037 20.480 -13.102 1.00 4.14 101D 316 ATOM 230 O3* G A 12 19.309 20.464 -13.826 1.00 10.39 101D 317 ATOM 231 C2* G A 12 17.564 19.073 -12.835 1.00 0.00 101D 318 ATOM 232 C1* G A 12 16.819 19.232 -11.544 1.00 1.66 101D 319 ATOM 233 N9 G A 12 15.339 19.319 -11.760 1.00 0.88 101D 320 ATOM 234 C8 G A 12 14.608 20.329 -12.263 1.00 0.00 101D 321 ATOM 235 N7 G A 12 13.361 20.071 -12.333 1.00 0.00 101D 322 ATOM 236 C5 G A 12 13.239 18.796 -11.811 1.00 0.91 101D 323 ATOM 237 C6 G A 12 12.099 17.944 -11.589 1.00 0.56 101D 324 ATOM 238 O6 G A 12 10.917 18.134 -11.767 1.00 0.00 101D 325 ATOM 239 N1 G A 12 12.463 16.712 -11.061 1.00 6.23 101D 326 ATOM 240 C2 G A 12 13.730 16.347 -10.781 1.00 0.00 101D 327 ATOM 241 N2 G A 12 13.812 15.123 -10.267 1.00 1.41 101D 328 ATOM 242 N3 G A 12 14.746 17.116 -10.953 1.00 0.00 101D 329 ATOM 243 C4 G A 12 14.472 18.308 -11.455 1.00 0.00 101D 330 TER 244 G A 12 101D 331 HETATM 245 BR BR A 9 7.026 17.789 0.210 1.00 30.76 101D 332 ATOM 246 O5* C B 13 7.303 9.537 -10.082 1.00 17.18 101D 333 ATOM 247 C5* C B 13 8.436 8.554 -10.076 1.00 15.40 101D 334 ATOM 248 C4* C B 13 9.497 9.212 -9.256 1.00 4.79 101D 335 ATOM 249 O4* C B 13 9.948 10.396 -9.847 1.00 7.15 101D 336 ATOM 250 C3* C B 13 9.016 9.644 -7.889 1.00 8.60 101D 337 ATOM 251 O3* C B 13 10.082 9.513 -7.005 1.00 14.12 101D 338 ATOM 252 C2* C B 13 8.650 11.133 -8.086 1.00 9.40 101D 339 ATOM 253 C1* C B 13 9.776 11.553 -8.944 1.00 8.02 101D 340 ATOM 254 N1 C B 13 9.560 12.766 -9.777 1.00 6.70 101D 341 ATOM 255 C2 C B 13 10.703 13.502 -10.044 1.00 4.35 101D 342 ATOM 256 O2 C B 13 11.827 13.174 -9.624 1.00 8.91 101D 343 ATOM 257 N3 C B 13 10.574 14.608 -10.820 1.00 2.87 101D 344 ATOM 258 C4 C B 13 9.385 15.000 -11.315 1.00 4.04 101D 345 ATOM 259 N4 C B 13 9.368 16.090 -12.078 1.00 4.34 101D 346 ATOM 260 C5 C B 13 8.220 14.232 -11.029 1.00 4.59 101D 347 ATOM 261 C6 C B 13 8.346 13.146 -10.298 1.00 0.00 101D 348 ATOM 262 P G B 14 10.305 8.332 -5.937 1.00 9.45 101D 349 ATOM 263 O1P G B 14 9.443 8.895 -4.844 1.00 17.17 101D 350 ATOM 264 O2P G B 14 10.089 7.044 -6.599 1.00 17.88 101D 351 ATOM 265 O5* G B 14 11.834 8.657 -5.613 1.00 14.72 101D 352 ATOM 266 C5* G B 14 12.875 8.344 -6.535 1.00 12.72 101D 353 ATOM 267 C4* G B 14 13.810 9.592 -6.452 1.00 13.29 101D 354 ATOM 268 O4* G B 14 13.188 10.686 -7.044 1.00 3.54 101D 355 ATOM 269 C3* G B 14 14.200 9.921 -5.003 1.00 8.67 101D 356 ATOM 270 O3* G B 14 15.562 9.921 -4.736 1.00 13.04 101D 357 ATOM 271 C2* G B 14 13.630 11.308 -4.806 1.00 14.95 101D 358 ATOM 272 C1* G B 14 13.603 11.838 -6.198 1.00 9.89 101D 359 ATOM 273 N9 G B 14 12.567 12.873 -6.262 1.00 8.80 101D 360 ATOM 274 C8 G B 14 11.237 12.674 -6.026 1.00 2.04 101D 361 ATOM 275 N7 G B 14 10.531 13.748 -6.166 1.00 7.23 101D 362 ATOM 276 C5 G B 14 11.475 14.743 -6.522 1.00 6.31 101D 363 ATOM 277 C6 G B 14 11.329 16.129 -6.859 1.00 5.17 101D 364 ATOM 278 O6 G B 14 10.261 16.751 -6.872 1.00 6.10 101D 365 ATOM 279 N1 G B 14 12.489 16.751 -7.190 1.00 0.00 101D 366 ATOM 280 C2 G B 14 13.683 16.106 -7.183 1.00 0.00 101D 367 ATOM 281 N2 G B 14 14.780 16.819 -7.533 1.00 3.53 101D 368 ATOM 282 N3 G B 14 13.856 14.838 -6.923 1.00 5.58 101D 369 ATOM 283 C4 G B 14 12.725 14.196 -6.605 1.00 4.23 101D 370 ATOM 284 P C B 15 16.421 9.806 -3.395 1.00 8.94 101D 371 ATOM 285 O1P C B 15 15.407 9.449 -2.333 1.00 16.74 101D 372 ATOM 286 O2P C B 15 17.477 8.764 -3.573 1.00 14.68 101D 373 ATOM 287 O5* C B 15 17.072 11.236 -3.064 1.00 13.44 101D 374 ATOM 288 C5* C B 15 18.164 11.688 -3.871 1.00 10.84 101D 375 ATOM 289 C4* C B 15 18.137 13.186 -3.821 1.00 8.32 101D 376 ATOM 290 O4* C B 15 16.914 13.633 -4.310 1.00 7.97 101D 377 ATOM 291 C3* C B 15 18.275 13.701 -2.397 1.00 8.66 101D 378 ATOM 292 O3* C B 15 19.549 14.180 -2.168 1.00 15.18 101D 379 ATOM 293 C2* C B 15 17.319 14.869 -2.365 1.00 10.87 101D 380 ATOM 294 C1* C B 15 16.542 14.850 -3.623 1.00 4.19 101D 381 ATOM 295 N1 C B 15 15.074 14.842 -3.312 1.00 4.74 101D 382 ATOM 296 C2 C B 15 14.380 15.971 -3.636 1.00 0.00 101D 383 ATOM 297 O2 C B 15 14.938 16.945 -4.138 1.00 3.08 101D 384 ATOM 298 N3 C B 15 13.045 15.971 -3.388 1.00 3.43 101D 385 ATOM 299 C4 C B 15 12.417 14.905 -2.791 1.00 2.11 101D 386 ATOM 300 N4 C B 15 11.091 15.016 -2.600 1.00 3.92 101D 387 ATOM 301 C5 C B 15 13.154 13.768 -2.454 1.00 0.00 101D 388 ATOM 302 C6 C B 15 14.470 13.768 -2.702 1.00 0.04 101D 389 ATOM 303 P G B 16 20.520 14.545 -1.017 1.00 15.47 101D 390 ATOM 304 O1P G B 16 19.821 14.239 0.292 1.00 18.60 101D 391 ATOM 305 O2P G B 16 21.777 13.712 -1.201 1.00 22.75 101D 392 ATOM 306 O5* G B 16 20.979 16.086 -1.176 1.00 16.94 101D 393 ATOM 307 C5* G B 16 20.846 16.882 -2.365 1.00 13.62 101D 394 ATOM 308 C4* G B 16 20.285 18.225 -2.015 1.00 10.73 101D 395 ATOM 309 O4* G B 16 18.851 18.194 -2.022 1.00 8.74 101D 396 ATOM 310 C3* G B 16 20.697 18.748 -0.655 1.00 19.09 101D 397 ATOM 311 O3* G B 16 20.605 20.139 -0.407 1.00 24.00 101D 398 ATOM 312 C2* G B 16 19.557 18.174 0.222 1.00 15.78 101D 399 ATOM 313 C1* G B 16 18.392 18.594 -0.693 1.00 8.64 101D 400 ATOM 314 N9 G B 16 17.169 17.881 -0.324 1.00 10.95 101D 401 ATOM 315 C8 G B 16 17.008 16.720 0.381 1.00 0.00 101D 402 ATOM 316 N7 G B 16 15.792 16.343 0.496 1.00 6.26 101D 403 ATOM 317 C5 G B 16 15.030 17.322 -0.108 1.00 9.59 101D 404 ATOM 318 C6 G B 16 13.623 17.464 -0.299 1.00 7.59 101D 405 ATOM 319 O6 G B 16 12.742 16.712 0.127 1.00 10.70 101D 406 ATOM 320 N1 G B 16 13.232 18.582 -0.979 1.00 4.54 101D 407 ATOM 321 C2 G B 16 14.169 19.469 -1.443 1.00 8.14 101D 408 ATOM 322 N2 G B 16 13.683 20.575 -2.085 1.00 5.87 101D 409 ATOM 323 N3 G B 16 15.496 19.358 -1.316 1.00 5.07 101D 410 ATOM 324 C4 G B 16 15.870 18.281 -0.655 1.00 7.45 101D 411 ATOM 325 P A B 17 21.816 21.106 -0.095 1.00 30.73 101D 412 ATOM 326 O1P A B 17 22.188 20.741 1.290 1.00 24.67 101D 413 ATOM 327 O2P A B 17 23.035 20.971 -0.960 1.00 31.02 101D 414 ATOM 328 O5* A B 17 21.115 22.520 -0.470 1.00 24.58 101D 415 ATOM 329 C5* A B 17 20.105 22.587 -1.488 1.00 20.99 101D 416 ATOM 330 C4* A B 17 18.965 23.491 -1.119 1.00 17.50 101D 417 ATOM 331 O4* A B 17 17.814 22.774 -0.731 1.00 14.23 101D 418 ATOM 332 C3* A B 17 19.195 24.537 -0.025 1.00 22.08 101D 419 ATOM 333 O3* A B 17 18.637 25.832 -0.375 1.00 27.42 101D 420 ATOM 334 C2* A B 17 18.494 23.950 1.189 1.00 19.73 101D 421 ATOM 335 C1* A B 17 17.292 23.265 0.559 1.00 10.93 101D 422 ATOM 336 N9 A B 17 16.911 22.064 1.322 1.00 6.02 101D 423 ATOM 337 C8 A B 17 17.780 21.145 1.913 1.00 5.42 101D 424 ATOM 338 N7 A B 17 17.210 20.159 2.441 1.00 2.66 101D 425 ATOM 339 C5 A B 17 15.848 20.381 2.174 1.00 3.03 101D 426 ATOM 340 C6 A B 17 14.695 19.640 2.530 1.00 1.94 101D 427 ATOM 341 N6 A B 17 14.729 18.495 3.223 1.00 0.00 101D 428 ATOM 342 N1 A B 17 13.545 20.198 2.111 1.00 5.07 101D 429 ATOM 343 C2 A B 17 13.443 21.339 1.411 1.00 4.34 101D 430 ATOM 344 N3 A B 17 14.504 22.092 1.043 1.00 10.54 101D 431 ATOM 345 C4 A B 17 15.683 21.530 1.488 1.00 5.89 101D 432 ATOM 346 P A B 18 18.836 27.160 0.540 1.00 29.02 101D 433 ATOM 347 O1P A B 18 18.928 26.815 2.002 1.00 28.40 101D 434 ATOM 348 O2P A B 18 20.115 27.730 0.025 1.00 32.76 101D 435 ATOM 349 O5* A B 18 17.448 27.885 0.254 1.00 28.09 101D 436 ATOM 350 C5* A B 18 16.292 27.128 0.006 1.00 15.06 101D 437 ATOM 351 C4* A B 18 15.111 27.437 0.833 1.00 11.24 101D 438 ATOM 352 O4* A B 18 14.647 26.181 1.392 1.00 19.08 101D 439 ATOM 353 C3* A B 18 15.030 28.360 1.996 1.00 11.70 101D 440 ATOM 354 O3* A B 18 13.657 28.883 2.111 1.00 23.33 101D 441 ATOM 355 C2* A B 18 15.188 27.508 3.217 1.00 12.43 101D 442 ATOM 356 C1* A B 18 14.341 26.308 2.753 1.00 3.74 101D 443 ATOM 357 N9 A B 18 14.827 25.107 3.376 1.00 1.51 101D 444 ATOM 358 C8 A B 18 16.191 24.774 3.573 1.00 1.17 101D 445 ATOM 359 N7 A B 18 16.351 23.653 4.183 1.00 2.52 101D 446 ATOM 360 C5 A B 18 15.028 23.174 4.380 1.00 0.00 101D 447 ATOM 361 C6 A B 18 14.596 22.013 4.990 1.00 0.00 101D 448 ATOM 362 N6 A B 18 15.479 21.145 5.454 1.00 0.00 101D 449 ATOM 363 N1 A B 18 13.251 21.894 5.060 1.00 0.00 101D 450 ATOM 364 C2 A B 18 12.378 22.809 4.539 1.00 3.03 101D 451 ATOM 365 N3 A B 18 12.776 23.978 3.935 1.00 3.70 101D 452 ATOM 366 C4 A B 18 14.103 24.081 3.897 1.00 0.00 101D 453 ATOM 367 P T B 19 13.254 30.119 3.045 1.00 24.37 101D 454 ATOM 368 O1P T B 19 14.579 30.301 3.751 1.00 20.41 101D 455 ATOM 369 O2P T B 19 12.725 31.300 2.295 1.00 15.00 101D 456 ATOM 370 O5* T B 19 12.130 29.505 3.999 1.00 18.24 101D 457 ATOM 371 C5* T B 19 11.038 28.681 3.623 1.00 10.29 101D 458 ATOM 372 C4* T B 19 10.812 27.797 4.850 1.00 13.40 101D 459 ATOM 373 O4* T B 19 11.839 26.850 5.060 1.00 5.35 101D 460 ATOM 374 C3* T B 19 10.790 28.661 6.147 1.00 13.36 101D 461 ATOM 375 O3* T B 19 9.511 28.994 6.452 1.00 11.81 101D 462 ATOM 376 C2* T B 19 11.475 27.786 7.164 1.00 8.74 101D 463 ATOM 377 C1* T B 19 11.669 26.514 6.471 1.00 3.98 101D 464 ATOM 378 N1 T B 19 12.916 25.852 6.878 1.00 2.52 101D 465 ATOM 379 C2 T B 19 12.720 24.600 7.457 1.00 0.00 101D 466 ATOM 380 O2 T B 19 11.642 24.121 7.622 1.00 3.27 101D 467 ATOM 381 N3 T B 19 13.824 23.911 7.838 1.00 0.85 101D 468 ATOM 382 C4 T B 19 15.089 24.390 7.660 1.00 0.00 101D 469 ATOM 383 O4 T B 19 15.987 23.602 8.048 1.00 0.23 101D 470 ATOM 384 C5 T B 19 15.242 25.674 7.094 1.00 5.14 101D 471 ATOM 385 C5M T B 19 16.649 26.228 6.872 1.00 6.44 101D 472 ATOM 386 C6 T B 19 14.149 26.351 6.700 1.00 0.19 101D 473 ATOM 387 P T B 20 8.613 29.414 7.635 1.00 15.30 101D 474 ATOM 388 O1P T B 20 9.247 30.729 8.054 1.00 19.56 101D 475 ATOM 389 O2P T B 20 7.254 29.644 6.929 1.00 13.63 101D 476 ATOM 390 O5* T B 20 8.519 28.396 8.804 1.00 13.33 101D 477 ATOM 391 C5* T B 20 7.701 27.163 8.696 1.00 5.15 101D 478 ATOM 392 C4* T B 20 8.070 26.296 9.860 1.00 1.33 101D 479 ATOM 393 O4* T B 20 9.426 25.915 9.726 1.00 2.05 101D 480 ATOM 394 C3* T B 20 7.934 26.886 11.284 1.00 3.68 101D 481 ATOM 395 O3* T B 20 6.881 26.236 11.945 1.00 14.19 101D 482 ATOM 396 C2* T B 20 9.266 26.597 11.989 1.00 0.00 101D 483 ATOM 397 C1* T B 20 9.841 25.602 11.106 1.00 0.00 101D 484 ATOM 398 N1 T B 20 11.298 25.618 11.074 1.00 2.42 101D 485 ATOM 399 C2 T B 20 11.904 24.394 11.328 1.00 0.00 101D 486 ATOM 400 O2 T B 20 11.261 23.411 11.589 1.00 0.00 101D 487 ATOM 401 N3 T B 20 13.254 24.366 11.265 1.00 0.00 101D 488 ATOM 402 C4 T B 20 13.992 25.468 10.940 1.00 0.00 101D 489 ATOM 403 O4 T B 20 15.246 25.258 10.959 1.00 4.25 101D 490 ATOM 404 C5 T B 20 13.358 26.688 10.654 1.00 0.00 101D 491 ATOM 405 C5M T B 20 14.174 27.916 10.336 1.00 0.00 101D 492 ATOM 406 C6 T B 20 12.031 26.736 10.712 1.00 0.00 101D 493 ATOM 407 P +C B 21 6.320 26.434 13.407 1.00 15.11 101D 494 ATOM 408 O1P +C B 21 6.749 27.738 13.985 1.00 22.94 101D 495 ATOM 409 O2P +C B 21 4.859 26.252 13.191 1.00 20.90 101D 496 ATOM 410 O5* +C B 21 7.043 25.365 14.335 1.00 15.09 101D 497 ATOM 411 C5* +C B 21 6.922 23.990 13.941 1.00 11.62 101D 498 ATOM 412 C4* +C B 21 7.749 23.217 14.939 1.00 7.90 101D 499 ATOM 413 O4* +C B 21 9.113 23.404 14.627 1.00 9.80 101D 500 ATOM 414 C3* +C B 21 7.533 23.661 16.382 1.00 0.80 101D 501 ATOM 415 O3* +C B 21 6.876 22.516 16.999 1.00 8.53 101D 502 ATOM 416 C2* +C B 21 8.893 24.045 16.878 1.00 0.00 101D 503 ATOM 417 C1* +C B 21 9.856 23.522 15.924 1.00 1.59 101D 504 ATOM 418 N1 +C B 21 11.019 24.319 15.473 1.00 8.05 101D 505 ATOM 419 C2 +C B 21 12.268 23.705 15.428 1.00 0.09 101D 506 ATOM 420 O2 +C B 21 12.380 22.540 15.791 1.00 2.64 101D 507 ATOM 421 N3 +C B 21 13.334 24.410 14.990 1.00 0.11 101D 508 ATOM 422 C4 +C B 21 13.237 25.686 14.532 1.00 3.97 101D 509 ATOM 423 N4 +C B 21 14.314 26.320 14.049 1.00 0.00 101D 510 ATOM 424 C5 +C B 21 11.943 26.292 14.551 1.00 7.45 101D 511 ATOM 425 C6 +C B 21 10.863 25.595 15.015 1.00 3.14 101D 512 ATOM 426 P G B 22 6.291 22.425 18.480 1.00 10.09 101D 513 ATOM 427 O1P G B 22 6.060 23.899 18.658 1.00 8.74 101D 514 ATOM 428 O2P G B 22 5.242 21.347 18.531 1.00 10.80 101D 515 ATOM 429 O5* G B 22 7.475 21.930 19.497 1.00 6.92 101D 516 ATOM 430 C5* G B 22 8.295 20.816 19.020 1.00 2.08 101D 517 ATOM 431 C4* G B 22 9.572 20.797 19.764 1.00 0.49 101D 518 ATOM 432 O4* G B 22 10.567 21.577 19.103 1.00 3.80 101D 519 ATOM 433 C3* G B 22 9.616 21.320 21.169 1.00 0.68 101D 520 ATOM 434 O3* G B 22 10.669 20.717 21.938 1.00 6.16 101D 521 ATOM 435 C2* G B 22 10.016 22.785 21.016 1.00 0.00 101D 522 ATOM 436 C1* G B 22 11.159 22.492 20.050 1.00 1.67 101D 523 ATOM 437 N9 G B 22 11.637 23.720 19.427 1.00 0.00 101D 524 ATOM 438 C8 G B 22 11.026 24.881 19.128 1.00 0.00 101D 525 ATOM 439 N7 G B 22 11.781 25.769 18.601 1.00 4.35 101D 526 ATOM 440 C5 G B 22 13.035 25.119 18.524 1.00 2.03 101D 527 ATOM 441 C6 G B 22 14.305 25.547 18.035 1.00 0.81 101D 528 ATOM 442 O6 G B 22 14.523 26.668 17.545 1.00 0.00 101D 529 ATOM 443 N1 G B 22 15.300 24.636 18.200 1.00 0.00 101D 530 ATOM 444 C2 G B 22 15.115 23.435 18.740 1.00 0.00 101D 531 ATOM 445 N2 G B 22 16.154 22.595 18.823 1.00 5.08 101D 532 ATOM 446 N3 G B 22 13.950 22.952 19.224 1.00 4.97 101D 533 ATOM 447 C4 G B 22 12.953 23.883 19.058 1.00 2.36 101D 534 ATOM 448 P C B 23 10.186 19.648 23.050 1.00 9.52 101D 535 ATOM 449 O1P C B 23 9.803 20.476 24.195 1.00 14.19 101D 536 ATOM 450 O2P C B 23 9.128 18.907 22.300 1.00 13.94 101D 537 ATOM 451 O5* C B 23 11.538 18.764 23.197 1.00 17.14 101D 538 ATOM 452 C5* C B 23 12.111 18.352 21.906 1.00 14.78 101D 539 ATOM 453 C4* C B 23 13.603 18.364 22.059 1.00 14.26 101D 540 ATOM 454 O4* C B 23 14.232 19.541 21.671 1.00 9.74 101D 541 ATOM 455 C3* C B 23 14.174 18.114 23.476 1.00 14.68 101D 542 ATOM 456 O3* C B 23 15.297 17.251 23.260 1.00 18.12 101D 543 ATOM 457 C2* C B 23 14.533 19.477 24.029 1.00 0.18 101D 544 ATOM 458 C1* C B 23 14.984 20.123 22.758 1.00 3.78 101D 545 ATOM 459 N1 C B 23 14.637 21.541 22.637 1.00 5.21 101D 546 ATOM 460 C2 C B 23 15.618 22.342 22.078 1.00 6.76 101D 547 ATOM 461 O2 C B 23 16.700 21.866 21.792 1.00 6.72 101D 548 ATOM 462 N3 C B 23 15.317 23.677 21.932 1.00 10.02 101D 549 ATOM 463 C4 C B 23 14.115 24.232 22.250 1.00 7.10 101D 550 ATOM 464 N4 C B 23 13.904 25.543 22.033 1.00 0.00 101D 551 ATOM 465 C5 C B 23 13.108 23.372 22.777 1.00 7.82 101D 552 ATOM 466 C6 C B 23 13.414 22.064 22.930 1.00 4.87 101D 553 ATOM 467 P G B 24 15.967 16.347 24.405 1.00 28.28 101D 554 ATOM 468 O1P G B 24 15.043 16.312 25.587 1.00 22.79 101D 555 ATOM 469 O2P G B 24 16.200 14.964 23.832 1.00 27.79 101D 556 ATOM 470 O5* G B 24 17.290 17.159 24.722 1.00 28.58 101D 557 ATOM 471 C5* G B 24 18.246 17.920 23.998 1.00 16.71 101D 558 ATOM 472 C4* G B 24 18.914 18.907 24.951 1.00 12.60 101D 559 ATOM 473 O4* G B 24 18.372 20.147 24.710 1.00 5.80 101D 560 ATOM 474 C3* G B 24 18.654 18.701 26.432 1.00 14.53 101D 561 ATOM 475 O3* G B 24 19.678 17.873 27.024 1.00 22.51 101D 562 ATOM 476 C2* G B 24 18.593 20.091 27.036 1.00 12.59 101D 563 ATOM 477 C1* G B 24 18.681 20.995 25.860 1.00 8.49 101D 564 ATOM 478 N9 G B 24 17.627 22.013 25.822 1.00 10.33 101D 565 ATOM 479 C8 G B 24 16.312 21.854 26.191 1.00 7.57 101D 566 ATOM 480 N7 G B 24 15.579 22.904 26.013 1.00 8.17 101D 567 ATOM 481 C5 G B 24 16.467 23.824 25.441 1.00 5.92 101D 568 ATOM 482 C6 G B 24 16.256 25.159 25.040 1.00 9.51 101D 569 ATOM 483 O6 G B 24 15.193 25.805 25.110 1.00 11.38 101D 570 ATOM 484 N1 G B 24 17.380 25.781 24.551 1.00 9.55 101D 571 ATOM 485 C2 G B 24 18.598 25.147 24.436 1.00 9.22 101D 572 ATOM 486 N2 G B 24 19.520 25.991 23.890 1.00 0.67 101D 573 ATOM 487 N3 G B 24 18.851 23.879 24.780 1.00 1.61 101D 574 ATOM 488 C4 G B 24 17.734 23.301 25.301 1.00 7.73 101D 575 TER 489 G B 24 101D 576 HETATM 490 BR BR B 21 11.822 28.003 14.252 1.00 15.86 101D 577 HETATM 491 C1 NT 25 10.388 19.251 16.217 1.00 28.86 101D 578 HETATM 492 N1 NT 25 11.570 18.812 16.070 1.00 26.98 101D 579 HETATM 493 N2 NT 25 9.754 19.105 17.316 1.00 29.03 101D 580 HETATM 494 N3 NT 25 9.861 19.846 15.231 1.00 31.99 101D 581 HETATM 495 C2 NT 25 10.371 20.123 13.915 1.00 29.06 101D 582 HETATM 496 C3 NT 25 9.147 20.484 13.038 1.00 27.54 101D 583 HETATM 497 O1 NT 25 8.024 19.996 13.248 1.00 18.33 101D 584 HETATM 498 N4 NT 25 9.465 21.339 12.110 1.00 27.55 101D 585 HETATM 499 C4 NT 25 8.485 21.787 11.220 1.00 29.42 101D 586 HETATM 500 C5 NT 25 8.917 22.465 10.114 1.00 31.20 101D 587 HETATM 501 C6 NT 25 7.820 22.805 9.383 1.00 32.91 101D 588 HETATM 502 N5 NT 25 6.732 22.369 10.025 1.00 31.39 101D 589 HETATM 503 C8 NT 25 5.313 22.512 9.624 1.00 31.13 101D 590 HETATM 504 C7 NT 25 7.143 21.728 11.176 1.00 28.87 101D 591 HETATM 505 C9 NT 25 7.701 23.590 8.124 1.00 33.53 101D 592 HETATM 506 O2 NT 25 6.822 24.469 8.042 1.00 40.41 101D 593 HETATM 507 N6 NT 25 8.519 23.388 7.158 1.00 34.19 101D 594 HETATM 508 C10 NT 25 8.436 24.144 5.918 1.00 35.10 101D 595 HETATM 509 C11 NT 25 9.344 23.911 4.876 1.00 36.86 101D 596 HETATM 510 C12 NT 25 8.980 24.790 3.865 1.00 34.66 101D 597 HETATM 511 N7 NT 25 7.888 25.539 4.278 1.00 32.61 101D 598 HETATM 512 C14 NT 25 7.198 26.573 3.547 1.00 32.87 101D 599 HETATM 513 C13 NT 25 7.589 25.131 5.518 1.00 31.93 101D 600 HETATM 514 C15 NT 25 9.623 25.004 2.587 1.00 32.56 101D 601 HETATM 515 O3 NT 25 9.259 25.900 1.863 1.00 36.71 101D 602 HETATM 516 N8 NT 25 10.667 24.212 2.403 1.00 35.36 101D 603 HETATM 517 C16 NT 25 11.582 24.172 1.246 1.00 38.28 101D 604 HETATM 518 C17 NT 25 11.951 25.511 0.737 1.00 39.05 101D 605 HETATM 519 C18 NT 25 12.754 25.408 -0.572 1.00 45.66 101D 606 HETATM 520 N9 NT 25 12.407 26.121 -1.627 1.00 42.63 101D 607 HETATM 521 N10 NT 25 13.773 24.596 -0.566 1.00 43.85 101D 608 HETATM 522 MG MO3 26 14.569 30.915 19.077 1.00 20.27 101D 609 HETATM 523 O1 MO3 26 12.509 31.197 18.772 1.00 28.43 101D 610 HETATM 524 O2 MO3 26 14.108 29.006 19.986 1.00 5.80 101D 611 HETATM 525 O3 MO3 26 14.278 29.652 17.412 1.00 40.07 101D 612 HETATM 526 O HOH 27 14.970 33.396 25.422 1.00 22.75 101D 613 HETATM 527 O HOH 28 19.389 21.648 9.802 1.00 4.44 101D 614 HETATM 528 O HOH 29 14.404 30.488 7.552 1.00 17.67 101D 615 HETATM 529 O HOH 30 8.536 12.777 -2.460 1.00 11.44 101D 616 HETATM 530 O HOH 31 7.191 15.535 -6.382 1.00 26.22 101D 617 HETATM 531 O HOH 32 4.026 24.053 16.878 1.00 8.17 101D 618 HETATM 532 O HOH 33 22.605 19.687 10.890 1.00 16.77 101D 619 HETATM 533 O HOH 34 19.251 32.219 17.615 1.00 15.09 101D 620 HETATM 534 O HOH 35 26.869 19.105 17.119 1.00 4.87 101D 621 HETATM 535 O HOH 36 11.237 30.147 10.858 1.00 7.67 101D 622 HETATM 536 O HOH 37 13.349 26.946 27.875 1.00 16.91 101D 623 HETATM 537 O HOH 38 14.538 18.637 26.769 1.00 27.06 101D 624 HETATM 538 O HOH 39 26.901 24.798 14.221 1.00 27.87 101D 625 HETATM 539 O HOH 40 4.242 13.697 -11.627 1.00 16.63 101D 626 HETATM 540 O HOH 41 13.043 23.190 26.947 1.00 10.69 101D 627 HETATM 541 O HOH 42 5.759 22.936 22.294 1.00 21.47 101D 628 HETATM 542 O HOH 43 10.778 28.851 18.740 1.00 6.17 101D 629 HETATM 543 O HOH 44 20.314 24.814 12.002 1.00 14.25 101D 630 HETATM 544 O HOH 45 15.509 12.460 27.837 1.00 20.23 101D 631 HETATM 545 O HOH 46 12.533 32.679 22.834 1.00 15.73 101D 632 HETATM 546 O HOH 47 13.649 20.024 18.785 1.00 9.75 101D 633 HETATM 547 O HOH 48 24.054 35.234 22.593 1.00 14.33 101D 634 HETATM 548 O HOH 49 8.677 28.332 17.138 1.00 29.29 101D 635 HETATM 549 O HOH 50 4.264 26.656 16.598 1.00 14.57 101D 636 HETATM 550 O HOH 51 16.987 28.554 12.091 1.00 19.55 101D 637 HETATM 551 O HOH 52 1.922 19.834 10.158 1.00 22.02 101D 638 HETATM 552 O HOH 53 2.303 19.303 3.109 1.00 12.85 101D 639 HETATM 553 O HOH 54 9.157 14.762 0.572 1.00 37.05 101D 640 HETATM 554 O HOH 55 24.867 23.487 -2.734 1.00 24.19 101D 641 HETATM 555 O HOH 56 11.356 27.013 22.605 1.00 26.12 101D 642 HETATM 556 O HOH 57 19.836 28.594 8.518 1.00 35.67 101D 643 HETATM 557 O HOH 58 21.185 29.703 -2.034 1.00 26.63 101D 644 HETATM 558 O HOH 59 16.812 30.694 26.343 1.00 24.93 101D 645 CONECT 179 177 180 245 101D 646 CONECT 245 179 101D 647 CONECT 424 422 425 490 101D 648 CONECT 490 424 101D 649 CONECT 491 492 493 494 101D 650 CONECT 492 491 101D 651 CONECT 493 491 101D 652 CONECT 494 491 495 101D 653 CONECT 495 494 496 101D 654 CONECT 496 495 497 498 101D 655 CONECT 497 496 101D 656 CONECT 498 496 499 101D 657 CONECT 499 498 500 504 101D 658 CONECT 500 499 501 101D 659 CONECT 501 500 502 505 101D 660 CONECT 502 501 503 504 101D 661 CONECT 503 502 101D 662 CONECT 504 499 502 101D 663 CONECT 505 501 506 507 101D 664 CONECT 506 505 101D 665 CONECT 507 505 508 101D 666 CONECT 508 507 509 513 101D 667 CONECT 509 508 510 101D 668 CONECT 510 509 511 514 101D 669 CONECT 511 510 512 513 101D 670 CONECT 512 511 101D 671 CONECT 513 508 511 101D 672 CONECT 514 510 515 516 101D 673 CONECT 515 514 101D 674 CONECT 516 514 517 101D 675 CONECT 517 516 518 101D 676 CONECT 518 517 519 101D 677 CONECT 519 518 520 521 101D 678 CONECT 520 519 101D 679 CONECT 521 519 101D 680 CONECT 522 523 524 525 101D 681 CONECT 523 522 101D 682 CONECT 524 522 101D 683 CONECT 525 522 101D 684 MASTER 58 0 4 0 0 0 0 6 556 2 39 2 101D 685 END 101D 686 HEADER OXYGEN TRANSPORT 13-DEC-97 101M TITLE SPERM WHALE MYOGLOBIN F46V N-BUTYL ISOCYANIDE AT PH 9.0 COMPND MOL_ID: 1; COMPND 2 MOLECULE: MYOGLOBIN; COMPND 3 CHAIN: NULL; COMPND 4 ENGINEERED: SYNTHETIC GENE; COMPND 5 MUTATION: INS(M0), F46V, D122N SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PHYSETER CATODON; SOURCE 3 ORGANISM_COMMON: SPERM WHALE; SOURCE 4 TISSUE: SKELETAL MUSCLE; SOURCE 5 CELLULAR_LOCATION: CYTOPLASM; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: PHAGE RESISTANT TB1; SOURCE 8 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PEMBL 19+ KEYWDS LIGAND BINDING, OXYGEN STORAGE, OXYGEN BINDING, HEME, KEYWDS 2 OXYGEN TRANSPORT EXPDTA X-RAY DIFFRACTION AUTHOR R.D.SMITH,J.S.OLSON,G.N.PHILLIPS JR. REVDAT 3 03-MAY-05 101M 1 AUTHOR REVDAT 2 17-MAY-99 101M 1 JRNL HELIX REVDAT 1 08-APR-98 101M 0 JRNL AUTH R.D.SMITH JRNL TITL CORRELATIONS BETWEEN BOUND N-ALKYL ISOCYANIDE JRNL TITL 2 ORIENTATIONS AND PATHWAYS FOR LIGAND BINDING JRNL TITL 3 IN RECOMBINANT MYOGLOBINS JRNL REF THESIS, RICE JRNL REFN US ISSN 1047-8477 0806 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.07 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.07 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 5.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.0 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 10000000.00 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.001000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 97.8 REMARK 3 NUMBER OF REFLECTIONS : 12340 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.157 REMARK 3 FREE R VALUE : 0.202 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.9 REMARK 3 FREE R VALUE TEST SET COUNT : 1220 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.006 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 8 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.07 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.16 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 92.9 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 1287 REMARK 3 BIN R VALUE (WORKING SET) : 0.209 REMARK 3 BIN FREE R VALUE : 0.211 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 11.1 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 161 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.017 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1221 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 49 REMARK 3 SOLVENT ATOMS : 143 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 14.0 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 24.8 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.18 REMARK 3 ESD FROM SIGMAA (A) : 0.17 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.23 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.15 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.010 REMARK 3 BOND ANGLES (DEGREES) : 1.4 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 18.9 REMARK 3 IMPROPER ANGLES (DEGREES) : 1.36 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 2.47 ; 1.50 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.86 ; 2.00 REMARK 3 SIDE-CHAIN BOND (A**2) : 8.73 ; 2.50 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 12.90 ; 2.50 REMARK 3 REMARK 3 NCS MODEL : NONE REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PARHCSDX.PRO REMARK 3 PARAMETER FILE 2 : PARAMETER.HEME REMARK 3 PARAMETER FILE 3 : PARAMETER.NBNC REMARK 3 PARAMETER FILE 4 : PARAM19.SOLV REMARK 3 TOPOLOGY FILE 1 : TOPHCSDX.PRO REMARK 3 TOPOLOGY FILE 2 : TOPOLOGY.HEME REMARK 3 TOPOLOGY FILE 3 : TOPOLOGY.NBNC REMARK 3 TOPOLOGY FILE 4 : TOPH19.SOLV REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 101M COMPLIES WITH FORMAT V. 2.2, 16-DEC-1996 REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : SEP-1994 REMARK 200 TEMPERATURE (KELVIN) : 292 REMARK 200 PH : 9.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : SIEMENS REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : GRAPHITE REMARK 200 OPTICS : PINHOLE COLLIMATOR REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : RIGAKU REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 13624 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.07 REMARK 200 RESOLUTION RANGE LOW (A) : 6.00 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0. REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 200 DATA REDUNDANCY : 7.45 REMARK 200 R MERGE (I) : 0.070 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.07 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.08 REMARK 200 COMPLETENESS FOR SHELL (%) : 100. REMARK 200 DATA REDUNDANCY IN SHELL : 7.1 REMARK 200 R MERGE FOR SHELL (I) : 0.297 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REMARK 200 REPLACEMENT REMARK 200 SOFTWARE USED: X-PLOR 3.851 REMARK 200 STARTING MODEL: SPERM WHALE MYOGLOBIN 0M, D122N (DEOXY) REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 60.27 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.096 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 3.0 M AMMONIUM SULFATE, 20 MM REMARK 280 TRIS, 1MM EDTA, PH 9.0 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 6 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z REMARK 290 3555 Y-X,-X,Z REMARK 290 4555 -X,-Y,Z REMARK 290 5555 Y,Y-X,Z REMARK 290 6555 X-Y,X,Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -0.500000 -0.865982 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866069 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -0.500000 0.865982 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866069 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 5 0.500000 0.865982 0.000000 0.00000 REMARK 290 SMTRY2 5 -0.866069 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 0.500000 -0.865982 0.000000 0.00000 REMARK 290 SMTRY2 6 0.866069 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 375 REMARK 375 SPECIAL POSITION REMARK 375 HOH 332 LIES ON A SPECIAL POSITION. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. SOME OF THESE MAY BE ATOMS REMARK 500 LOCATED ON SPECIAL POSITIONS IN THE CELL. ATOMS WITH REMARK 500 NON-BLANK ALTERNATE LOCATION INDICATORS ARE NOT INCLUDED REMARK 500 IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH 332 O HOH 332 2655 0.12 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: HEM REMARK 800 SITE_DESCRIPTION: LIGAND BINDING SITE. REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 THIS ENTRY IS RELATED TO PDB ENTRIES 102M, 103M, 104M, REMARK 900 105M, 106M, 107M, 108M, 109M, 110M, 111M, 112M. REMARK 999 REMARK 999 SEQUENCE REMARK 999 MET 0 - MET 0 - MISSING FROM SWS P02185 DBREF 101M 1 153 SWS P02185 MYG_PHYCA 1 153 SEQADV 101M VAL 46 SWS P02185 PHE 46 ENGINEERED SEQADV 101M ASN 122 SWS P02185 ASP 122 ENGINEERED SEQRES 1 154 MET VAL LEU SER GLU GLY GLU TRP GLN LEU VAL LEU HIS SEQRES 2 154 VAL TRP ALA LYS VAL GLU ALA ASP VAL ALA GLY HIS GLY SEQRES 3 154 GLN ASP ILE LEU ILE ARG LEU PHE LYS SER HIS PRO GLU SEQRES 4 154 THR LEU GLU LYS PHE ASP ARG VAL LYS HIS LEU LYS THR SEQRES 5 154 GLU ALA GLU MET LYS ALA SER GLU ASP LEU LYS LYS HIS SEQRES 6 154 GLY VAL THR VAL LEU THR ALA LEU GLY ALA ILE LEU LYS SEQRES 7 154 LYS LYS GLY HIS HIS GLU ALA GLU LEU LYS PRO LEU ALA SEQRES 8 154 GLN SER HIS ALA THR LYS HIS LYS ILE PRO ILE LYS TYR SEQRES 9 154 LEU GLU PHE ILE SER GLU ALA ILE ILE HIS VAL LEU HIS SEQRES 10 154 SER ARG HIS PRO GLY ASN PHE GLY ALA ASP ALA GLN GLY SEQRES 11 154 ALA MET ASN LYS ALA LEU GLU LEU PHE ARG LYS ASP ILE SEQRES 12 154 ALA ALA LYS TYR LYS GLU LEU GLY TYR GLN GLY HET HEM 155 43 PROTOPORPHYRIN IX CONTAINS FE(II) HET NBN 156 6 HET SO4 157 5 HETNAM HEM PROTOPORPHYRIN IX CONTAINING FE HETNAM NBN N-BUTYL ISOCYANIDE HETNAM SO4 SULFATE ION HETSYN HEM HEME FORMUL 2 HEM C34 H32 N4 O4 FE1 FORMUL 3 NBN C5 H9 N1 FORMUL 4 SO4 O4 S1 2- FORMUL 5 HOH *138(H2 O1) HELIX 1 1 SER 3 GLU 18 16 HELIX 2 2 ASP 20 SER 35 16 HELIX 3 3 HIS 36 LYS 42 7 HELIX 4 4 THR 51 ALA 57 7 HELIX 5 5 SER 58 LYS 77 20 HELIX 6 6 LEU 86 ALA 94 9 HELIX 7 7 PRO 100 ARG 118 19 HELIX 8 8 GLY 124 LEU 149 26 LINK FE HEM 155 NE2 HIS 93 LINK FE HEM 155 C NBN 156 SITE 1 HEM 1 HEM 155 CRYST1 91.670 91.670 45.970 90.00 90.00 120.00 P 6 6 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 0.010909 0.006298 0.000000 0.00000 SCALE2 0.000000 0.012596 0.000000 0.00000 SCALE3 0.000000 0.000000 0.021753 0.00000 ATOM 1 N MET 0 24.277 8.374 -9.854 1.00 38.41 N ATOM 2 CA MET 0 24.404 9.859 -9.939 1.00 37.90 C ATOM 3 C MET 0 25.814 10.249 -10.359 1.00 36.65 C ATOM 4 O MET 0 26.748 9.469 -10.197 1.00 37.13 O ATOM 5 CB MET 0 24.070 10.495 -8.596 1.00 39.58 C ATOM 6 CG MET 0 24.880 9.939 -7.442 1.00 41.49 C ATOM 7 SD MET 0 24.262 10.555 -5.873 1.00 44.70 S ATOM 8 CE MET 0 24.822 12.266 -5.967 1.00 41.59 C ATOM 9 N VAL 1 25.964 11.453 -10.903 1.00 34.54 N ATOM 10 CA VAL 1 27.263 11.924 -11.359 1.00 32.46 C ATOM 11 C VAL 1 27.392 13.428 -11.115 1.00 30.70 C ATOM 12 O VAL 1 26.443 14.184 -11.327 1.00 31.42 O ATOM 13 CB VAL 1 27.455 11.631 -12.878 1.00 32.95 C ATOM 14 CG1 VAL 1 28.756 12.209 -13.382 1.00 32.87 C ATOM 15 CG2 VAL 1 27.432 10.131 -13.140 1.00 33.54 C ATOM 16 N LEU 2 28.555 13.855 -10.636 1.00 27.76 N ATOM 17 CA LEU 2 28.797 15.269 -10.390 1.00 25.21 C ATOM 18 C LEU 2 29.492 15.903 -11.585 1.00 24.21 C ATOM 19 O LEU 2 30.250 15.240 -12.306 1.00 23.80 O ATOM 20 CB LEU 2 29.688 15.470 -9.152 1.00 24.30 C ATOM 21 CG LEU 2 29.084 15.416 -7.751 1.00 22.96 C ATOM 22 CD1 LEU 2 28.730 13.988 -7.390 1.00 22.03 C ATOM 23 CD2 LEU 2 30.085 16.008 -6.776 1.00 21.94 C ATOM 24 N SER 3 29.236 17.185 -11.800 1.00 23.04 N ATOM 25 CA SER 3 29.898 17.894 -12.882 1.00 22.62 C ATOM 26 C SER 3 31.282 18.336 -12.384 1.00 22.06 C ATOM 27 O SER 3 31.565 18.268 -11.188 1.00 21.06 O ATOM 28 CB SER 3 29.061 19.097 -13.312 1.00 22.96 C ATOM 29 OG SER 3 28.916 20.026 -12.260 1.00 24.01 O ATOM 30 N GLU 4 32.151 18.759 -13.296 1.00 17.46 N ATOM 31 CA GLU 4 33.489 19.212 -12.922 1.00 24.04 C ATOM 32 C GLU 4 33.346 20.443 -12.019 1.00 21.74 C ATOM 33 O GLU 4 34.115 20.620 -11.076 1.00 20.06 O ATOM 34 CB GLU 4 34.316 19.551 -14.178 1.00 22.74 C ATOM 35 CG GLU 4 35.720 20.158 -13.921 1.00 18.42 C ATOM 36 CD GLU 4 36.690 19.210 -13.205 1.00 27.97 C ATOM 37 OE1 GLU 4 36.449 17.987 -13.166 1.00 27.73 O ATOM 38 OE2 GLU 4 37.711 19.692 -12.684 1.00 28.70 O ATOM 39 N GLY 5 32.351 21.280 -12.308 1.00 19.09 N ATOM 40 CA GLY 5 32.118 22.472 -11.504 1.00 18.12 C ATOM 41 C GLY 5 31.837 22.114 -10.053 1.00 18.29 C ATOM 42 O GLY 5 32.353 22.758 -9.137 1.00 17.54 O ATOM 43 N GLU 6 31.033 21.069 -9.845 1.00 16.68 N ATOM 44 CA GLU 6 30.702 20.617 -8.498 1.00 13.59 C ATOM 45 C GLU 6 31.945 20.007 -7.807 1.00 17.58 C ATOM 46 O GLU 6 32.199 20.278 -6.638 1.00 14.97 O ATOM 47 CB GLU 6 29.510 19.648 -8.533 1.00 13.04 C ATOM 48 CG GLU 6 28.179 20.319 -8.911 1.00 16.58 C ATOM 49 CD GLU 6 27.056 19.316 -9.262 1.00 18.86 C ATOM 50 OE1 GLU 6 27.338 18.242 -9.832 1.00 23.67 O ATOM 51 OE2 GLU 6 25.881 19.612 -8.979 1.00 29.24 O ATOM 52 N TRP 7 32.747 19.242 -8.545 1.00 15.06 N ATOM 53 CA TRP 7 33.970 18.675 -7.985 1.00 15.72 C ATOM 54 C TRP 7 34.932 19.799 -7.595 1.00 16.03 C ATOM 55 O TRP 7 35.645 19.687 -6.599 1.00 16.52 O ATOM 56 CB TRP 7 34.672 17.733 -8.986 1.00 15.72 C ATOM 57 CG TRP 7 34.046 16.382 -9.056 1.00 15.35 C ATOM 58 CD1 TRP 7 33.473 15.795 -10.149 1.00 15.74 C ATOM 59 CD2 TRP 7 33.874 15.466 -7.966 1.00 15.25 C ATOM 60 NE1 TRP 7 32.940 14.573 -9.804 1.00 15.28 N ATOM 61 CE2 TRP 7 33.168 14.345 -8.469 1.00 15.63 C ATOM 62 CE3 TRP 7 34.237 15.486 -6.608 1.00 14.98 C ATOM 63 CZ2 TRP 7 32.813 13.244 -7.652 1.00 15.14 C ATOM 64 CZ3 TRP 7 33.884 14.394 -5.801 1.00 15.08 C ATOM 65 CH2 TRP 7 33.178 13.290 -6.328 1.00 14.28 C ATOM 66 N GLN 8 34.973 20.871 -8.388 1.00 15.81 N ATOM 67 CA GLN 8 35.856 21.987 -8.080 1.00 16.01 C ATOM 68 C GLN 8 35.445 22.668 -6.769 1.00 15.78 C ATOM 69 O GLN 8 36.305 23.057 -5.973 1.00 15.65 O ATOM 70 CB GLN 8 35.893 22.989 -9.235 1.00 17.95 C ATOM 71 CG GLN 8 36.613 22.459 -10.451 1.00 25.32 C ATOM 72 CD GLN 8 38.055 22