USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 118 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 DA O5' : rot 180:sc= -0.0733 USER MOD Single : A 2 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 3 DT C7 :methyl -30:sc= -0.0584 (180deg=-1.26) USER MOD Single : A 5 DT C7 :methyl -30:sc= 0 (180deg=-0.592) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DT C7 :methyl -30:sc= -0.909 (180deg=-1.17) USER MOD Single : A 10 DT C7 :methyl -30:sc= 0 (180deg=-0.224) USER MOD Single : A 10 DT O3' : rot 180:sc= 0 USER MOD 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0.00 H new ATOM 0 H3 DT A 2 -0.723 1.451 15.859 1.00 0.00 H new ATOM 0 H71 DT A 2 -5.475 1.615 18.429 1.00 0.00 H new ATOM 0 H72 DT A 2 -4.676 0.032 18.583 1.00 0.00 H new ATOM 0 H73 DT A 2 -3.930 1.479 19.301 1.00 0.00 H new ATOM 0 H6 DT A 2 -5.530 1.544 16.031 1.00 0.00 H new ATOM 63 P DT A 3 -7.554 -1.118 12.001 1.00 0.00 P ATOM 64 OP1 DT A 3 -8.771 -1.379 11.206 1.00 0.00 O ATOM 65 OP2 DT A 3 -7.595 -1.412 13.447 1.00 0.00 O ATOM 66 O5' DT A 3 -6.219 -1.750 11.308 1.00 0.00 O ATOM 67 C5' DT A 3 -5.195 -2.450 12.032 1.00 0.00 C ATOM 68 C4' DT A 3 -3.774 -2.304 11.424 1.00 0.00 C ATOM 69 O4' DT A 3 -3.781 -1.647 10.166 1.00 0.00 O ATOM 70 C3' DT A 3 -2.763 -1.481 12.258 1.00 0.00 C ATOM 71 O3' DT A 3 -2.066 -2.203 13.249 1.00 0.00 O ATOM 72 C2' DT A 3 -1.857 -0.795 11.234 1.00 0.00 C ATOM 73 C1' DT A 3 -2.466 -1.204 9.888 1.00 0.00 C ATOM 74 N1 DT A 3 -2.520 -0.079 8.921 1.00 0.00 N ATOM 75 C2 DT A 3 -2.059 -0.255 7.615 1.00 0.00 C ATOM 76 O2 DT A 3 -1.589 -1.309 7.199 1.00 0.00 O ATOM 77 N3 DT A 3 -2.151 0.847 6.779 1.00 0.00 N ATOM 78 C4 DT A 3 -2.628 2.101 7.132 1.00 0.00 C ATOM 79 O4 DT A 3 -2.613 3.006 6.305 1.00 0.00 O ATOM 80 C5 DT A 3 -3.087 2.201 8.512 1.00 0.00 C ATOM 81 C7 DT A 3 -3.624 3.496 9.080 1.00 0.00 C ATOM 82 C6 DT A 3 -3.012 1.131 9.335 1.00 0.00 C ATOM 0 H5' DT A 3 -5.453 -3.508 12.073 1.00 0.00 H new ATOM 0 H5'' DT A 3 -5.178 -2.086 13.059 1.00 0.00 H new ATOM 0 H4' DT A 3 -3.465 -3.348 11.373 1.00 0.00 H new ATOM 0 H3' DT A 3 -3.292 -0.755 12.875 1.00 0.00 H new ATOM 0 H2' DT A 3 -1.855 0.288 11.361 1.00 0.00 H new ATOM 0 H2'' DT A 3 -0.823 -1.129 11.325 1.00 0.00 H new ATOM 0 H1' DT A 3 -1.849 -1.976 9.429 1.00 0.00 H new ATOM 0 H3 DT A 3 -1.839 0.725 5.816 1.00 0.00 H new ATOM 0 H71 DT A 3 -3.145 4.338 8.581 1.00 0.00 H new ATOM 0 H72 DT A 3 -4.701 3.544 8.921 1.00 0.00 H new ATOM 0 H73 DT A 3 -3.413 3.540 10.149 1.00 0.00 H new ATOM 0 H6 DT A 3 -3.352 1.234 10.355 1.00 0.00 H new ATOM 95 P DC A 4 -0.923 -3.308 13.006 1.00 0.00 P ATOM 96 OP1 DC A 4 -1.106 -3.995 11.708 1.00 0.00 O ATOM 97 OP2 DC A 4 -0.837 -4.131 14.224 1.00 0.00 O ATOM 98 O5' DC A 4 0.480 -2.514 12.760 1.00 0.00 O ATOM 99 C5' DC A 4 1.072 -1.462 13.535 1.00 0.00 C ATOM 100 C4' DC A 4 1.945 -1.872 14.734 1.00 0.00 C ATOM 101 O4' DC A 4 1.404 -1.253 15.906 1.00 0.00 O ATOM 102 C3' DC A 4 2.069 -3.374 15.007 1.00 0.00 C ATOM 103 O3' DC A 4 3.342 -3.881 14.691 1.00 0.00 O ATOM 104 C2' DC A 4 1.830 -3.445 16.501 1.00 0.00 C ATOM 105 C1' DC A 4 1.053 -2.207 16.901 1.00 0.00 C ATOM 106 N1 DC A 4 -0.414 -2.465 17.061 1.00 0.00 N ATOM 107 C2 DC A 4 -0.869 -3.266 18.117 1.00 0.00 C ATOM 108 O2 DC A 4 -0.078 -3.761 18.925 1.00 0.00 O ATOM 109 N3 DC A 4 -2.197 -3.535 18.246 1.00 0.00 N ATOM 110 C4 DC A 4 -3.056 -3.022 17.373 1.00 0.00 C ATOM 111 N4 DC A 4 -4.323 -3.345 17.525 1.00 0.00 N ATOM 112 C5 DC A 4 -2.648 -2.173 16.301 1.00 0.00 C ATOM 113 C6 DC A 4 -1.321 -1.931 16.191 1.00 0.00 C ATOM 0 H5' DC A 4 0.270 -0.824 13.905 1.00 0.00 H new ATOM 0 H5'' DC A 4 1.681 -0.853 12.867 1.00 0.00 H new ATOM 0 H4' DC A 4 2.953 -1.543 14.480 1.00 0.00 H new ATOM 0 H3' DC A 4 1.380 -3.966 14.404 1.00 0.00 H new ATOM 0 H2' DC A 4 1.273 -4.346 16.757 1.00 0.00 H new ATOM 0 H2'' DC A 4 2.777 -3.493 17.038 1.00 0.00 H new ATOM 0 H1' DC A 4 1.308 -1.838 17.894 1.00 0.00 H new ATOM 0 H41 DC A 4 -5.024 -2.978 16.881 1.00 0.00 H new ATOM 0 H42 DC A 4 -4.604 -3.963 18.287 1.00 0.00 H new ATOM 0 H5 DC A 4 -3.362 -1.745 15.613 1.00 0.00 H new ATOM 0 H6 DC A 4 -0.969 -1.297 15.391 1.00 0.00 H new ATOM 125 P DT A 5 3.713 -4.371 13.206 1.00 0.00 P ATOM 126 OP1 DT A 5 3.171 -3.427 12.204 1.00 0.00 O ATOM 127 OP2 DT A 5 3.365 -5.798 13.079 1.00 0.00 O ATOM 128 O5' DT A 5 5.295 -4.170 13.300 1.00 0.00 O ATOM 129 C5' DT A 5 5.816 -2.856 13.300 1.00 0.00 C ATOM 130 C4' DT A 5 6.967 -2.671 14.285 1.00 0.00 C ATOM 131 O4' DT A 5 6.513 -2.602 15.624 1.00 0.00 O ATOM 132 C3' DT A 5 8.127 -3.648 14.129 1.00 0.00 C ATOM 133 O3' DT A 5 9.361 -2.987 13.819 1.00 0.00 O ATOM 134 C2' DT A 5 8.195 -4.277 15.522 1.00 0.00 C ATOM 135 C1' DT A 5 7.211 -3.528 16.426 1.00 0.00 C ATOM 136 N1 DT A 5 6.186 -4.344 17.141 1.00 0.00 N ATOM 137 C2 DT A 5 5.936 -4.037 18.486 1.00 0.00 C ATOM 138 O2 DT A 5 6.624 -3.271 19.154 1.00 0.00 O ATOM 139 N3 DT A 5 4.840 -4.643 19.071 1.00 0.00 N ATOM 140 C4 DT A 5 3.982 -5.534 18.456 1.00 0.00 C ATOM 141 O4 DT A 5 3.000 -5.943 19.077 1.00 0.00 O ATOM 142 C5 DT A 5 4.342 -5.867 17.081 1.00 0.00 C ATOM 143 C7 DT A 5 3.504 -6.862 16.298 1.00 0.00 C ATOM 144 C6 DT A 5 5.403 -5.266 16.478 1.00 0.00 C ATOM 0 H5' DT A 5 5.018 -2.155 13.546 1.00 0.00 H new ATOM 0 H5'' DT A 5 6.161 -2.608 12.296 1.00 0.00 H new ATOM 0 H4' DT A 5 7.393 -1.704 14.016 1.00 0.00 H new ATOM 0 H3' DT A 5 7.979 -4.355 13.313 1.00 0.00 H new ATOM 0 H2' DT A 5 7.940 -5.336 15.475 1.00 0.00 H new ATOM 0 H2'' DT A 5 9.207 -4.210 15.922 1.00 0.00 H new ATOM 0 H1' DT A 5 7.832 -3.092 17.209 1.00 0.00 H new ATOM 0 H3 DT A 5 4.647 -4.411 20.045 1.00 0.00 H new ATOM 0 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1.833 16.197 1.00 0.00 C ATOM 173 N6 DA A 6 1.216 1.754 17.430 1.00 0.00 N ATOM 174 N1 DA A 6 0.880 2.221 15.228 1.00 0.00 N ATOM 175 C2 DA A 6 1.321 2.248 13.972 1.00 0.00 C ATOM 176 N3 DA A 6 2.542 1.968 13.523 1.00 0.00 N ATOM 177 C4 DA A 6 3.363 1.585 14.536 1.00 0.00 C ATOM 0 H5' DA A 6 9.621 1.029 14.231 1.00 0.00 H new ATOM 0 H5'' DA A 6 8.747 -0.428 14.662 1.00 0.00 H new ATOM 0 H4' DA A 6 7.967 0.186 12.084 1.00 0.00 H new ATOM 0 H3' DA A 6 8.532 2.743 13.445 1.00 0.00 H new ATOM 0 H2' DA A 6 6.348 3.123 14.121 1.00 0.00 H new ATOM 0 H2'' DA A 6 5.945 3.211 12.418 1.00 0.00 H new ATOM 0 H1' DA A 6 5.026 1.101 12.391 1.00 0.00 H new ATOM 0 H8 DA A 6 5.936 0.293 15.927 1.00 0.00 H new ATOM 0 H61 DA A 6 0.250 2.027 17.609 1.00 0.00 H new ATOM 0 H62 DA A 6 1.802 1.421 18.195 1.00 0.00 H new ATOM 0 H2 DA A 6 0.597 2.533 13.223 1.00 0.00 H new ATOM 189 P DT A 7 7.802 2.172 10.064 1.00 0.00 P ATOM 190 OP1 DT A 7 7.856 0.688 9.973 1.00 0.00 O ATOM 191 OP2 DT A 7 8.602 2.940 9.096 1.00 0.00 O ATOM 192 O5' DT A 7 6.275 2.666 9.990 1.00 0.00 O ATOM 193 C5' DT A 7 5.979 4.039 9.777 1.00 0.00 C ATOM 194 C4' DT A 7 4.481 4.326 9.871 1.00 0.00 C ATOM 195 O4' DT A 7 3.991 4.113 11.181 1.00 0.00 O ATOM 196 C3' DT A 7 4.165 5.783 9.512 1.00 0.00 C ATOM 197 O3' DT A 7 3.493 5.801 8.264 1.00 0.00 O ATOM 198 C2' DT A 7 3.273 6.275 10.651 1.00 0.00 C ATOM 199 C1' DT A 7 2.905 4.990 11.386 1.00 0.00 C ATOM 200 N1 DT A 7 2.624 5.200 12.830 1.00 0.00 N ATOM 201 C2 DT A 7 1.286 5.314 13.210 1.00 0.00 C ATOM 202 O2 DT A 7 0.353 5.282 12.415 1.00 0.00 O ATOM 203 N3 DT A 7 1.036 5.430 14.561 1.00 0.00 N ATOM 204 C4 DT A 7 1.979 5.471 15.568 1.00 0.00 C ATOM 205 O4 DT A 7 1.596 5.605 16.733 1.00 0.00 O ATOM 206 C5 DT A 7 3.357 5.329 15.103 1.00 0.00 C ATOM 207 C7 DT A 7 4.494 5.299 16.109 1.00 0.00 C ATOM 208 C6 DT A 7 3.631 5.202 13.775 1.00 0.00 C ATOM 0 H5' DT A 7 6.344 4.340 8.795 1.00 0.00 H new ATOM 0 H5'' DT A 7 6.510 4.642 10.513 1.00 0.00 H new ATOM 0 H4' DT A 7 4.004 3.644 9.168 1.00 0.00 H new ATOM 0 H3' DT A 7 5.045 6.419 9.410 1.00 0.00 H new ATOM 0 H2' DT A 7 3.799 6.974 11.301 1.00 0.00 H new ATOM 0 H2'' DT A 7 2.389 6.792 10.276 1.00 0.00 H new ATOM 0 H1' DT A 7 1.974 4.580 10.996 1.00 0.00 H new ATOM 0 H3 DT A 7 0.058 5.492 14.844 1.00 0.00 H new ATOM 0 H71 DT A 7 5.310 4.691 15.718 1.00 0.00 H new ATOM 0 H72 DT A 7 4.850 6.314 16.286 1.00 0.00 H new ATOM 0 H73 DT A 7 4.139 4.870 17.046 1.00 0.00 H new ATOM 0 H6 DT A 7 4.657 5.101 13.454 1.00 0.00 H new ATOM 221 P DT A 8 3.455 7.114 7.330 1.00 0.00 P ATOM 222 OP1 DT A 8 3.170 6.656 5.946 1.00 0.00 O ATOM 223 OP2 DT A 8 4.655 7.931 7.594 1.00 0.00 O ATOM 224 O5' DT A 8 2.169 7.926 7.887 1.00 0.00 O ATOM 225 C5' DT A 8 1.441 8.821 7.056 1.00 0.00 C ATOM 226 C4' DT A 8 0.087 8.274 6.569 1.00 0.00 C ATOM 227 O4' DT A 8 0.351 7.022 5.974 1.00 0.00 O ATOM 228 C3' DT A 8 -0.912 8.017 7.690 1.00 0.00 C ATOM 229 O3' DT A 8 -2.274 8.137 7.310 1.00 0.00 O ATOM 230 C2' DT A 8 -0.606 6.563 8.020 1.00 0.00 C ATOM 231 C1' DT A 8 -0.385 5.993 6.608 1.00 0.00 C ATOM 232 N1 DT A 8 0.405 4.720 6.526 1.00 0.00 N ATOM 233 C2 DT A 8 0.159 3.944 5.388 1.00 0.00 C ATOM 234 O2 DT A 8 -0.114 4.461 4.307 1.00 0.00 O ATOM 235 N3 DT A 8 0.441 2.596 5.441 1.00 0.00 N ATOM 236 C4 DT A 8 0.936 1.925 6.537 1.00 0.00 C ATOM 237 O4 DT A 8 1.132 0.719 6.452 1.00 0.00 O ATOM 238 C5 DT A 8 1.164 2.767 7.704 1.00 0.00 C ATOM 239 C7 DT A 8 1.640 2.118 8.991 1.00 0.00 C ATOM 240 C6 DT A 8 0.908 4.106 7.659 1.00 0.00 C ATOM 0 H5' DT A 8 2.052 9.071 6.189 1.00 0.00 H new ATOM 0 H5'' DT A 8 1.270 9.748 7.603 1.00 0.00 H new ATOM 0 H4' DT A 8 -0.349 9.017 5.901 1.00 0.00 H new ATOM 0 H3' DT A 8 -0.806 8.739 8.499 1.00 0.00 H new ATOM 0 H2' DT A 8 0.276 6.458 8.652 1.00 0.00 H new ATOM 0 H2'' DT A 8 -1.430 6.074 8.540 1.00 0.00 H new ATOM 0 H1' DT A 8 -1.346 5.728 6.166 1.00 0.00 H new ATOM 0 H3 DT A 8 0.269 2.049 4.597 1.00 0.00 H new ATOM 0 H71 DT A 8 1.261 1.098 9.046 1.00 0.00 H new ATOM 0 H72 DT A 8 2.730 2.101 9.009 1.00 0.00 H new ATOM 0 H73 DT A 8 1.272 2.688 9.844 1.00 0.00 H new ATOM 0 H6 DT A 8 1.104 4.706 8.535 1.00 0.00 H new ATOM 253 P DC A 9 -3.414 8.386 8.428 1.00 0.00 P ATOM 254 OP1 DC A 9 -4.643 7.654 8.058 1.00 0.00 O ATOM 255 OP2 DC A 9 -3.582 9.832 8.674 1.00 0.00 O ATOM 256 O5' DC A 9 -2.818 7.755 9.789 1.00 0.00 O ATOM 257 C5' DC A 9 -3.459 6.724 10.526 1.00 0.00 C ATOM 258 C4' DC A 9 -3.618 7.140 11.991 1.00 0.00 C ATOM 259 O4' DC A 9 -2.354 7.009 12.604 1.00 0.00 O ATOM 260 C3' DC A 9 -4.089 8.591 12.193 1.00 0.00 C ATOM 261 O3' DC A 9 -5.329 8.652 12.866 1.00 0.00 O ATOM 262 C2' DC A 9 -2.958 9.232 12.990 1.00 0.00 C ATOM 263 C1' DC A 9 -2.155 8.047 13.533 1.00 0.00 C ATOM 264 N1 DC A 9 -0.696 8.326 13.570 1.00 0.00 N ATOM 265 C2 DC A 9 0.005 8.314 14.776 1.00 0.00 C ATOM 266 O2 DC A 9 -0.510 7.882 15.806 1.00 0.00 O ATOM 267 N3 DC A 9 1.293 8.752 14.812 1.00 0.00 N ATOM 268 C4 DC A 9 1.876 9.156 13.689 1.00 0.00 C ATOM 269 N4 DC A 9 3.119 9.578 13.791 1.00 0.00 N ATOM 270 C5 DC A 9 1.216 9.112 12.420 1.00 0.00 C ATOM 271 C6 DC A 9 -0.055 8.653 12.406 1.00 0.00 C ATOM 0 H5' DC A 9 -2.876 5.805 10.463 1.00 0.00 H new ATOM 0 H5'' DC A 9 -4.436 6.511 10.093 1.00 0.00 H new ATOM 0 H4' DC A 9 -4.386 6.499 12.424 1.00 0.00 H new ATOM 0 H3' DC A 9 -4.273 9.110 11.253 1.00 0.00 H new ATOM 0 H2' DC A 9 -2.342 9.874 12.360 1.00 0.00 H new ATOM 0 H2'' DC A 9 -3.344 9.854 13.798 1.00 0.00 H new ATOM 0 H1' DC A 9 -2.479 7.817 14.548 1.00 0.00 H new ATOM 0 H41 DC A 9 3.618 9.900 12.962 1.00 0.00 H new ATOM 0 H42 DC A 9 3.583 9.582 14.699 1.00 0.00 H new ATOM 0 H5 DC A 9 1.711 9.431 11.515 1.00 0.00 H new ATOM 0 H6 DC A 9 -0.572 8.543 11.464 1.00 0.00 H new ATOM 283 P DT A 10 -6.699 8.483 12.038 1.00 0.00 P ATOM 284 OP1 DT A 10 -6.757 7.116 11.482 1.00 0.00 O ATOM 285 OP2 DT A 10 -6.836 9.623 11.107 1.00 0.00 O ATOM 286 O5' DT A 10 -7.863 8.528 13.148 1.00 0.00 O ATOM 287 C5' DT A 10 -8.110 9.689 13.924 1.00 0.00 C ATOM 288 C4' DT A 10 -8.446 9.283 15.364 1.00 0.00 C ATOM 289 O4' DT A 10 -7.360 8.582 15.934 1.00 0.00 O ATOM 290 C3' DT A 10 -8.688 10.491 16.274 1.00 0.00 C ATOM 291 O3' DT A 10 -10.074 10.746 16.399 1.00 0.00 O ATOM 292 C2' DT A 10 -8.087 10.076 17.619 1.00 0.00 C ATOM 293 C1' DT A 10 -7.394 8.739 17.339 1.00 0.00 C ATOM 294 N1 DT A 10 -5.994 8.672 17.839 1.00 0.00 N ATOM 295 C2 DT A 10 -5.673 7.765 18.853 1.00 0.00 C ATOM 296 O2 DT A 10 -6.509 7.142 19.501 1.00 0.00 O ATOM 297 N3 DT A 10 -4.325 7.574 19.111 1.00 0.00 N ATOM 298 C4 DT A 10 -3.280 8.233 18.488 1.00 0.00 C ATOM 299 O4 DT A 10 -2.118 7.890 18.724 1.00 0.00 O ATOM 300 C5 DT A 10 -3.709 9.287 17.574 1.00 0.00 C ATOM 301 C7 DT A 10 -2.693 10.213 16.953 1.00 0.00 C ATOM 302 C6 DT A 10 -5.019 9.457 17.264 1.00 0.00 C ATOM 0 H5' DT A 10 -8.935 10.258 13.494 1.00 0.00 H new ATOM 0 H5'' DT A 10 -7.235 10.339 13.913 1.00 0.00 H new ATOM 0 H4' DT A 10 -9.349 8.676 15.300 1.00 0.00 H new ATOM 0 H3' DT A 10 -8.242 11.406 15.886 1.00 0.00 H new ATOM 0 H2' DT A 10 -7.379 10.820 17.983 1.00 0.00 H new ATOM 0 H2'' DT A 10 -8.858 9.970 18.382 1.00 0.00 H new ATOM 0 HO3' DT A 10 -10.213 11.519 16.985 1.00 0.00 H new ATOM 0 H1' DT A 10 -7.952 7.958 17.856 1.00 0.00 H new ATOM 0 H3 DT A 10 -4.081 6.886 19.824 1.00 0.00 H new ATOM 0 H71 DT A 10 -1.848 10.333 17.631 1.00 0.00 H new ATOM 0 H72 DT A 10 -2.344 9.791 16.010 1.00 0.00 H new ATOM 0 H73 DT A 10 -3.151 11.185 16.768 1.00 0.00 H new ATOM 0 H6 DT A 10 -5.302 10.221 16.555 1.00 0.00 H new TER 316 DT A 10 HETATM 317 NA NA A 101 10.023 0.149 10.663 1.00 0.00 NA HETATM 318 NA NA A 102 -0.102 6.987 17.817 1.00 0.00 NA HETATM 319 NA NA A 103 0.754 -5.764 19.489 1.00 0.00 NA HETATM 320 NA NA A 104 -5.883 9.400 9.082 1.00 0.00 NA HETATM 321 NA NA A 105 6.888 -1.345 10.107 1.00 0.00 NA HETATM 322 NA NA A 106 -9.771 0.447 12.429 1.00 0.00 NA HETATM 323 NA NA A 107 1.763 6.073 4.350 1.00 0.00 NA HETATM 324 NA NA A 108 1.242 -4.410 11.507 1.00 0.00 NA HETATM 325 NA NA A 109 -8.675 6.363 12.408 1.00 0.00 NA