USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 1 DT O5' : rot 180:sc= 0 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 0.019 7.278 -1.562 1.00 0.00 O ATOM 2 C5' DT A 1 1.277 7.665 -2.122 1.00 0.00 C ATOM 3 C4' DT A 1 2.454 7.186 -1.236 1.00 0.00 C ATOM 4 O4' DT A 1 2.164 7.418 0.148 1.00 0.00 O ATOM 5 C3' DT A 1 2.599 5.678 -1.421 1.00 0.00 C ATOM 6 O3' DT A 1 3.824 5.411 -2.113 1.00 0.00 O ATOM 7 C2' DT A 1 2.701 5.100 0.014 1.00 0.00 C ATOM 8 C1' DT A 1 2.782 6.390 0.925 1.00 0.00 C ATOM 9 N1 DT A 1 2.052 6.183 2.165 1.00 0.00 N ATOM 10 C2 DT A 1 2.746 5.921 3.329 1.00 0.00 C ATOM 11 O2 DT A 1 3.972 5.854 3.363 1.00 0.00 O ATOM 12 N3 DT A 1 1.966 5.739 4.458 1.00 0.00 N ATOM 13 C4 DT A 1 0.582 5.798 4.504 1.00 0.00 C ATOM 14 O4 DT A 1 -0.021 5.622 5.561 1.00 0.00 O ATOM 15 C5 DT A 1 -0.031 6.079 3.223 1.00 0.00 C ATOM 16 C7 DT A 1 -1.552 6.171 3.121 1.00 0.00 C ATOM 17 C6 DT A 1 0.731 6.257 2.124 1.00 0.00 C ATOM 0 H5' DT A 1 1.314 8.749 -2.226 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.377 7.245 -3.123 1.00 0.00 H new ATOM 0 H4' DT A 1 3.358 7.725 -1.520 1.00 0.00 H new ATOM 0 H3' DT A 1 1.771 5.248 -1.986 1.00 0.00 H new ATOM 0 H2' DT A 1 1.835 4.487 0.262 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.582 4.469 0.131 1.00 0.00 H new ATOM 0 HO5' DT A 1 -0.707 7.594 -2.139 1.00 0.00 H new ATOM 0 H1' DT A 1 3.806 6.638 1.202 1.00 0.00 H new ATOM 0 H3 DT A 1 2.453 5.544 5.333 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.822 6.865 2.325 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.962 5.186 2.899 1.00 0.00 H new ATOM 0 H73 DT A 1 -1.959 6.528 4.067 1.00 0.00 H new ATOM 0 H6 DT A 1 0.248 6.466 1.181 1.00 0.00 H new ATOM 31 P DA A 2 3.914 4.208 -3.180 1.00 0.00 P ATOM 32 OP1 DA A 2 4.739 4.662 -4.321 1.00 0.00 O ATOM 33 OP2 DA A 2 2.545 3.697 -3.417 1.00 0.00 O ATOM 34 O5' DA A 2 4.740 3.082 -2.377 1.00 0.00 O ATOM 35 C5' DA A 2 5.769 3.455 -1.458 1.00 0.00 C ATOM 36 C4' DA A 2 5.823 2.508 -0.256 1.00 0.00 C ATOM 37 O4' DA A 2 4.577 2.542 0.420 1.00 0.00 O ATOM 38 C3' DA A 2 6.066 1.105 -0.750 1.00 0.00 C ATOM 39 O3' DA A 2 7.239 0.583 -0.163 1.00 0.00 O ATOM 40 C2' DA A 2 4.843 0.297 -0.333 1.00 0.00 C ATOM 41 C1' DA A 2 4.053 1.226 0.565 1.00 0.00 C ATOM 42 N9 DA A 2 2.648 1.198 0.210 1.00 0.00 N ATOM 43 C8 DA A 2 2.157 1.215 -1.032 1.00 0.00 C ATOM 44 N7 DA A 2 0.855 1.199 -1.106 1.00 0.00 N ATOM 45 C5 DA A 2 0.464 1.168 0.231 1.00 0.00 C ATOM 46 C6 DA A 2 -0.793 1.141 0.858 1.00 0.00 C ATOM 47 N6 DA A 2 -1.944 1.139 0.186 1.00 0.00 N ATOM 48 N1 DA A 2 -0.810 1.115 2.202 1.00 0.00 N ATOM 49 C2 DA A 2 0.341 1.118 2.866 1.00 0.00 C ATOM 50 N3 DA A 2 1.579 1.143 2.394 1.00 0.00 N ATOM 51 C4 DA A 2 1.562 1.167 1.046 1.00 0.00 C ATOM 0 H5' DA A 2 5.596 4.474 -1.111 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.732 3.451 -1.968 1.00 0.00 H new ATOM 0 H4' DA A 2 6.622 2.814 0.419 1.00 0.00 H new ATOM 0 H3' DA A 2 6.207 1.072 -1.830 1.00 0.00 H new ATOM 0 H2' DA A 2 4.257 -0.009 -1.200 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.131 -0.613 0.194 1.00 0.00 H new ATOM 0 H1' DA A 2 4.141 0.904 1.603 1.00 0.00 H new ATOM 0 H8 DA A 2 2.789 1.240 -1.907 1.00 0.00 H new ATOM 0 H61 DA A 2 -2.830 1.119 0.692 1.00 0.00 H new ATOM 0 H62 DA A 2 -1.939 1.158 -0.834 1.00 0.00 H new ATOM 0 H2 DA A 2 0.255 1.097 3.942 1.00 0.00 H new ATOM 63 P DC A 3 8.675 1.112 -0.667 1.00 0.00 P ATOM 64 OP1 DC A 3 8.520 2.493 -1.177 1.00 0.00 O ATOM 65 OP2 DC A 3 9.298 0.066 -1.509 1.00 0.00 O ATOM 66 O5' DC A 3 9.436 1.165 0.728 1.00 0.00 O ATOM 67 C5' DC A 3 8.647 0.910 1.876 1.00 0.00 C ATOM 68 C4' DC A 3 8.489 -0.587 2.119 1.00 0.00 C ATOM 69 O4' DC A 3 7.232 -1.054 1.654 1.00 0.00 O ATOM 70 C3' DC A 3 9.530 -1.315 1.348 1.00 0.00 C ATOM 71 O3' DC A 3 10.706 -1.484 2.149 1.00 0.00 O ATOM 72 C2' DC A 3 8.881 -2.655 1.070 1.00 0.00 C ATOM 73 C1' DC A 3 7.374 -2.440 1.356 1.00 0.00 C ATOM 74 N1 DC A 3 6.557 -2.814 0.202 1.00 0.00 N ATOM 75 C2 DC A 3 5.490 -3.677 0.394 1.00 0.00 C ATOM 76 O2 DC A 3 5.249 -4.119 1.514 1.00 0.00 O ATOM 77 N3 DC A 3 4.733 -4.009 -0.689 1.00 0.00 N ATOM 78 C4 DC A 3 5.015 -3.512 -1.903 1.00 0.00 C ATOM 79 N4 DC A 3 4.256 -3.854 -2.944 1.00 0.00 N ATOM 80 C5 DC A 3 6.119 -2.621 -2.093 1.00 0.00 C ATOM 81 C6 DC A 3 6.856 -2.309 -1.001 1.00 0.00 C ATOM 0 H5' DC A 3 7.665 1.366 1.753 1.00 0.00 H new ATOM 0 H5'' DC A 3 9.108 1.375 2.747 1.00 0.00 H new ATOM 0 H4' DC A 3 8.576 -0.761 3.192 1.00 0.00 H new ATOM 0 H3' DC A 3 9.842 -0.796 0.442 1.00 0.00 H new ATOM 0 H2' DC A 3 9.046 -2.967 0.039 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.296 -3.434 1.709 1.00 0.00 H new ATOM 0 H1' DC A 3 7.034 -3.065 2.182 1.00 0.00 H new ATOM 0 H41 DC A 3 4.463 -3.481 -3.870 1.00 0.00 H new ATOM 0 H42 DC A 3 3.468 -4.489 -2.814 1.00 0.00 H new ATOM 0 H5 DC A 3 6.354 -2.215 -3.066 1.00 0.00 H new ATOM 0 H6 DC A 3 7.699 -1.642 -1.102 1.00 0.00 H new ATOM 93 P DG A 4 11.696 -2.738 1.926 1.00 0.00 P ATOM 94 OP1 DG A 4 13.090 -2.248 1.997 1.00 0.00 O ATOM 95 OP2 DG A 4 11.236 -3.492 0.738 1.00 0.00 O ATOM 96 O5' DG A 4 11.408 -3.629 3.234 1.00 0.00 O ATOM 97 C5' DG A 4 10.555 -3.124 4.261 1.00 0.00 C ATOM 98 C4' DG A 4 11.344 -2.318 5.298 1.00 0.00 C ATOM 99 O4' DG A 4 12.290 -1.485 4.634 1.00 0.00 O ATOM 100 C3' DG A 4 10.387 -1.433 6.083 1.00 0.00 C ATOM 101 O3' DG A 4 10.268 -1.896 7.432 1.00 0.00 O ATOM 102 C2' DG A 4 11.025 -0.032 6.049 1.00 0.00 C ATOM 103 C1' DG A 4 12.300 -0.177 5.206 1.00 0.00 C ATOM 104 N9 DG A 4 12.309 0.811 4.156 1.00 0.00 N ATOM 105 C8 DG A 4 11.518 0.796 3.102 1.00 0.00 C ATOM 106 N7 DG A 4 11.685 1.782 2.266 1.00 0.00 N ATOM 107 C5 DG A 4 12.711 2.521 2.856 1.00 0.00 C ATOM 108 C6 DG A 4 13.349 3.717 2.429 1.00 0.00 C ATOM 109 O6 DG A 4 13.124 4.376 1.415 1.00 0.00 O ATOM 110 N1 DG A 4 14.330 4.117 3.325 1.00 0.00 N ATOM 111 C2 DG A 4 14.658 3.451 4.486 1.00 0.00 C ATOM 112 N2 DG A 4 15.631 3.994 5.216 1.00 0.00 N ATOM 113 N3 DG A 4 14.065 2.326 4.895 1.00 0.00 N ATOM 114 C4 DG A 4 13.103 1.922 4.031 1.00 0.00 C ATOM 0 H5' DG A 4 10.046 -3.953 4.753 1.00 0.00 H new ATOM 0 H5'' DG A 4 9.784 -2.494 3.818 1.00 0.00 H new ATOM 0 H4' DG A 4 11.859 -3.005 5.970 1.00 0.00 H new ATOM 0 H3' DG A 4 9.383 -1.438 5.660 1.00 0.00 H new ATOM 0 H2' DG A 4 10.345 0.697 5.609 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.258 0.317 7.055 1.00 0.00 H new ATOM 0 HO3' DG A 4 9.651 -1.315 7.924 1.00 0.00 H new ATOM 0 H1' DG A 4 13.186 -0.032 5.824 1.00 0.00 H new ATOM 0 H8 DG A 4 10.783 0.021 2.942 1.00 0.00 H new ATOM 0 H1 DG A 4 14.848 4.969 3.108 1.00 0.00 H new ATOM 0 H21 DG A 4 15.923 3.551 6.087 1.00 0.00 H new ATOM 0 H22 DG A 4 16.084 4.853 4.904 1.00 0.00 H new TER 127 DG A 4