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= -0.601 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 3.746 1.924 -3.707 1.00 0.00 O ATOM 2 C5' DT A 1 2.716 2.783 -4.205 1.00 0.00 C ATOM 3 C4' DT A 1 1.854 3.346 -3.063 1.00 0.00 C ATOM 4 O4' DT A 1 0.718 2.516 -2.864 1.00 0.00 O ATOM 5 C3' DT A 1 2.673 3.336 -1.780 1.00 0.00 C ATOM 6 O3' DT A 1 2.863 4.688 -1.348 1.00 0.00 O ATOM 7 C2' DT A 1 1.783 2.592 -0.726 1.00 0.00 C ATOM 8 C1' DT A 1 0.384 2.485 -1.479 1.00 0.00 C ATOM 9 N1 DT A 1 -0.289 1.216 -1.208 1.00 0.00 N ATOM 10 C2 DT A 1 -1.436 1.189 -0.439 1.00 0.00 C ATOM 11 O2 DT A 1 -1.855 2.179 0.158 1.00 0.00 O ATOM 12 N3 DT A 1 -2.087 -0.037 -0.391 1.00 0.00 N ATOM 13 C4 DT A 1 -1.684 -1.199 -1.041 1.00 0.00 C ATOM 14 O4 DT A 1 -2.334 -2.237 -0.941 1.00 0.00 O ATOM 15 C5 DT A 1 -0.469 -1.038 -1.809 1.00 0.00 C ATOM 16 C7 DT A 1 0.060 -2.168 -2.690 1.00 0.00 C ATOM 17 C6 DT A 1 0.163 0.134 -1.841 1.00 0.00 C ATOM 0 H5' DT A 1 2.085 2.231 -4.901 1.00 0.00 H new ATOM 0 H5'' DT A 1 3.164 3.605 -4.764 1.00 0.00 H new ATOM 0 H4' DT A 1 1.538 4.358 -3.317 1.00 0.00 H new ATOM 0 H3' DT A 1 3.645 2.861 -1.911 1.00 0.00 H new ATOM 0 H2' DT A 1 2.185 1.611 -0.474 1.00 0.00 H new ATOM 0 H2'' DT A 1 1.702 3.152 0.206 1.00 0.00 H new ATOM 0 HO5' DT A 1 4.276 1.580 -4.456 1.00 0.00 H new ATOM 0 H1' DT A 1 -0.285 3.284 -1.158 1.00 0.00 H new ATOM 0 H3 DT A 1 -2.936 -0.090 0.171 1.00 0.00 H new ATOM 0 H71 DT A 1 0.599 -1.746 -3.538 1.00 0.00 H new ATOM 0 H72 DT A 1 0.734 -2.798 -2.109 1.00 0.00 H new ATOM 0 H73 DT A 1 -0.775 -2.768 -3.053 1.00 0.00 H new ATOM 0 H6 DT A 1 1.081 0.211 -2.404 1.00 0.00 H new ATOM 31 P DA A 2 3.966 5.627 -2.052 1.00 0.00 P ATOM 32 OP1 DA A 2 4.230 6.777 -1.159 1.00 0.00 O ATOM 33 OP2 DA A 2 3.550 5.859 -3.453 1.00 0.00 O ATOM 34 O5' DA A 2 5.275 4.690 -2.064 1.00 0.00 O ATOM 35 C5' DA A 2 6.584 5.266 -2.000 1.00 0.00 C ATOM 36 C4' DA A 2 7.548 4.384 -1.235 1.00 0.00 C ATOM 37 O4' DA A 2 7.358 4.587 0.147 1.00 0.00 O ATOM 38 C3' DA A 2 7.257 2.934 -1.540 1.00 0.00 C ATOM 39 O3' DA A 2 8.332 2.417 -2.291 1.00 0.00 O ATOM 40 C2' DA A 2 7.141 2.251 -0.178 1.00 0.00 C ATOM 41 C1' DA A 2 7.554 3.357 0.816 1.00 0.00 C ATOM 42 N9 DA A 2 6.723 3.300 1.977 1.00 0.00 N ATOM 43 C8 DA A 2 5.421 3.366 1.927 1.00 0.00 C ATOM 44 N7 DA A 2 4.813 3.298 3.078 1.00 0.00 N ATOM 45 C5 DA A 2 5.876 3.171 3.975 1.00 0.00 C ATOM 46 C6 DA A 2 5.941 3.048 5.371 1.00 0.00 C ATOM 47 N6 DA A 2 4.863 3.031 6.152 1.00 0.00 N ATOM 48 N1 DA A 2 7.164 2.944 5.922 1.00 0.00 N ATOM 49 C2 DA A 2 8.235 2.959 5.135 1.00 0.00 C ATOM 50 N3 DA A 2 8.302 3.068 3.816 1.00 0.00 N ATOM 51 C4 DA A 2 7.062 3.171 3.296 1.00 0.00 C ATOM 0 H5' DA A 2 6.528 6.244 -1.522 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.961 5.426 -3.010 1.00 0.00 H new ATOM 0 H4' DA A 2 8.569 4.632 -1.524 1.00 0.00 H new ATOM 0 H3' DA A 2 6.347 2.782 -2.120 1.00 0.00 H new ATOM 0 H2' DA A 2 6.126 1.901 0.010 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.796 1.383 -0.107 1.00 0.00 H new ATOM 0 H1' DA A 2 8.589 3.238 1.135 1.00 0.00 H new ATOM 0 H8 DA A 2 4.884 3.470 0.996 1.00 0.00 H new ATOM 0 H61 DA A 2 4.967 2.939 7.163 1.00 0.00 H new ATOM 0 H62 DA A 2 3.933 3.110 5.740 1.00 0.00 H new ATOM 0 H2 DA A 2 9.184 2.870 5.642 1.00 0.00 H new ATOM 63 P DC A 3 8.091 1.389 -3.510 1.00 0.00 P ATOM 64 OP1 DC A 3 8.297 2.108 -4.786 1.00 0.00 O ATOM 65 OP2 DC A 3 6.847 0.631 -3.267 1.00 0.00 O ATOM 66 O5' DC A 3 9.345 0.444 -3.244 1.00 0.00 O ATOM 67 C5' DC A 3 10.253 0.917 -2.256 1.00 0.00 C ATOM 68 C4' DC A 3 10.198 0.086 -0.981 1.00 0.00 C ATOM 69 O4' DC A 3 8.946 0.271 -0.337 1.00 0.00 O ATOM 70 C3' DC A 3 10.327 -1.361 -1.365 1.00 0.00 C ATOM 71 O3' DC A 3 11.598 -1.843 -0.921 1.00 0.00 O ATOM 72 C2' DC A 3 9.189 -2.083 -0.625 1.00 0.00 C ATOM 73 C1' DC A 3 8.464 -0.975 0.161 1.00 0.00 C ATOM 74 N1 DC A 3 7.041 -1.073 -0.079 1.00 0.00 N ATOM 75 C2 DC A 3 6.180 -1.324 0.973 1.00 0.00 C ATOM 76 O2 DC A 3 6.617 -1.450 2.114 1.00 0.00 O ATOM 77 N3 DC A 3 4.850 -1.422 0.694 1.00 0.00 N ATOM 78 C4 DC A 3 4.404 -1.276 -0.565 1.00 0.00 C ATOM 79 N4 DC A 3 3.100 -1.387 -0.813 1.00 0.00 N ATOM 80 C5 DC A 3 5.313 -1.013 -1.641 1.00 0.00 C ATOM 81 C6 DC A 3 6.619 -0.923 -1.333 1.00 0.00 C ATOM 0 H5' DC A 3 10.023 1.956 -2.021 1.00 0.00 H new ATOM 0 H5'' DC A 3 11.266 0.898 -2.657 1.00 0.00 H new ATOM 0 H4' DC A 3 10.999 0.389 -0.307 1.00 0.00 H new ATOM 0 H3' DC A 3 10.262 -1.522 -2.441 1.00 0.00 H new ATOM 0 H2' DC A 3 8.515 -2.578 -1.324 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.577 -2.852 0.043 1.00 0.00 H new ATOM 0 H1' DC A 3 8.647 -1.065 1.232 1.00 0.00 H new ATOM 0 H41 DC A 3 2.751 -1.278 -1.765 1.00 0.00 H new ATOM 0 H42 DC A 3 2.451 -1.581 -0.051 1.00 0.00 H new ATOM 0 H5 DC A 3 4.964 -0.892 -2.656 1.00 0.00 H new ATOM 0 H6 DC A 3 7.337 -0.726 -2.115 1.00 0.00 H new ATOM 93 P DG A 4 12.950 -1.311 -1.626 1.00 0.00 P ATOM 94 OP1 DG A 4 12.591 -0.191 -2.524 1.00 0.00 O ATOM 95 OP2 DG A 4 13.680 -2.480 -2.164 1.00 0.00 O ATOM 96 O5' DG A 4 13.798 -0.712 -0.391 1.00 0.00 O ATOM 97 C5' DG A 4 13.455 -1.048 0.954 1.00 0.00 C ATOM 98 C4' DG A 4 13.957 -2.361 1.355 1.00 0.00 C ATOM 99 O4' DG A 4 12.902 -3.285 1.200 1.00 0.00 O ATOM 100 C3' DG A 4 15.063 -2.736 0.437 1.00 0.00 C ATOM 101 O3' DG A 4 16.336 -2.554 1.068 1.00 0.00 O ATOM 102 C2' DG A 4 14.793 -4.216 0.162 1.00 0.00 C ATOM 103 C1' DG A 4 13.451 -4.525 0.858 1.00 0.00 C ATOM 104 N9 DG A 4 12.576 -5.240 -0.034 1.00 0.00 N ATOM 105 C8 DG A 4 12.091 -4.749 -1.146 1.00 0.00 C ATOM 106 N7 DG A 4 11.320 -5.553 -1.826 1.00 0.00 N ATOM 107 C5 DG A 4 11.313 -6.710 -1.044 1.00 0.00 C ATOM 108 C6 DG A 4 10.654 -7.957 -1.241 1.00 0.00 C ATOM 109 O6 DG A 4 9.924 -8.288 -2.173 1.00 0.00 O ATOM 110 N1 DG A 4 10.923 -8.841 -0.206 1.00 0.00 N ATOM 111 C2 DG A 4 11.722 -8.565 0.883 1.00 0.00 C ATOM 112 N2 DG A 4 11.857 -9.547 1.774 1.00 0.00 N ATOM 113 N3 DG A 4 12.344 -7.397 1.076 1.00 0.00 N ATOM 114 C4 DG A 4 12.092 -6.521 0.073 1.00 0.00 C ATOM 0 H5' DG A 4 12.371 -1.030 1.063 1.00 0.00 H new ATOM 0 H5'' DG A 4 13.856 -0.290 1.627 1.00 0.00 H new ATOM 0 H4' DG A 4 14.313 -2.352 2.385 1.00 0.00 H new ATOM 0 H3' DG A 4 15.096 -2.130 -0.468 1.00 0.00 H new ATOM 0 H2' DG A 4 14.734 -4.412 -0.909 1.00 0.00 H new ATOM 0 H2'' DG A 4 15.594 -4.841 0.557 1.00 0.00 H new ATOM 0 HO3' DG A 4 17.049 -2.809 0.446 1.00 0.00 H new ATOM 0 H1' DG A 4 13.590 -5.153 1.738 1.00 0.00 H new ATOM 0 H8 DG A 4 12.314 -3.746 -1.479 1.00 0.00 H new ATOM 0 H1 DG A 4 10.497 -9.766 -0.255 1.00 0.00 H new ATOM 0 H21 DG A 4 12.435 -9.408 2.603 1.00 0.00 H new ATOM 0 H22 DG A 4 11.382 -10.438 1.627 1.00 0.00 H new TER 127 DG A 4