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= -0.395 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 1.754 9.136 3.982 1.00 0.00 O ATOM 2 C5' DT A 1 2.683 10.130 3.539 1.00 0.00 C ATOM 3 C4' DT A 1 3.294 9.765 2.189 1.00 0.00 C ATOM 4 O4' DT A 1 4.650 10.214 2.146 1.00 0.00 O ATOM 5 C3' DT A 1 3.279 8.248 2.049 1.00 0.00 C ATOM 6 O3' DT A 1 2.484 7.913 0.909 1.00 0.00 O ATOM 7 C2' DT A 1 4.751 7.842 1.770 1.00 0.00 C ATOM 8 C1' DT A 1 5.509 9.207 1.607 1.00 0.00 C ATOM 9 N1 DT A 1 6.739 9.174 2.371 1.00 0.00 N ATOM 10 C2 DT A 1 7.952 9.058 1.725 1.00 0.00 C ATOM 11 O2 DT A 1 8.043 8.969 0.503 1.00 0.00 O ATOM 12 N3 DT A 1 9.064 9.048 2.550 1.00 0.00 N ATOM 13 C4 DT A 1 9.047 9.143 3.935 1.00 0.00 C ATOM 14 O4 DT A 1 10.092 9.127 4.580 1.00 0.00 O ATOM 15 C5 DT A 1 7.716 9.258 4.494 1.00 0.00 C ATOM 16 C7 DT A 1 7.538 9.384 6.004 1.00 0.00 C ATOM 17 C6 DT A 1 6.635 9.266 3.689 1.00 0.00 C ATOM 0 H5' DT A 1 3.475 10.244 4.279 1.00 0.00 H new ATOM 0 H5'' DT A 1 2.178 11.093 3.462 1.00 0.00 H new ATOM 0 H4' DT A 1 2.726 10.232 1.384 1.00 0.00 H new ATOM 0 H3' DT A 1 2.878 7.750 2.932 1.00 0.00 H new ATOM 0 H2' DT A 1 5.163 7.254 2.590 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.831 7.233 0.870 1.00 0.00 H new ATOM 0 HO5' DT A 1 1.382 9.399 4.850 1.00 0.00 H new ATOM 0 H1' DT A 1 5.752 9.401 0.562 1.00 0.00 H new ATOM 0 H3 DT A 1 9.976 8.963 2.101 1.00 0.00 H new ATOM 0 H71 DT A 1 6.641 9.965 6.217 1.00 0.00 H new ATOM 0 H72 DT A 1 7.440 8.391 6.443 1.00 0.00 H new ATOM 0 H73 DT A 1 8.406 9.886 6.432 1.00 0.00 H new ATOM 0 H6 DT A 1 5.654 9.350 4.132 1.00 0.00 H new ATOM 31 P DA A 2 2.856 8.499 -0.541 1.00 0.00 P ATOM 32 OP1 DA A 2 3.674 9.719 -0.354 1.00 0.00 O ATOM 33 OP2 DA A 2 1.619 8.556 -1.352 1.00 0.00 O ATOM 34 O5' DA A 2 3.800 7.346 -1.140 1.00 0.00 O ATOM 35 C5' DA A 2 3.517 5.972 -0.868 1.00 0.00 C ATOM 36 C4' DA A 2 4.803 5.158 -0.684 1.00 0.00 C ATOM 37 O4' DA A 2 5.357 5.408 0.604 1.00 0.00 O ATOM 38 C3' DA A 2 4.486 3.711 -0.798 1.00 0.00 C ATOM 39 O3' DA A 2 5.208 3.149 -1.877 1.00 0.00 O ATOM 40 C2' DA A 2 4.929 3.045 0.490 1.00 0.00 C ATOM 41 C1' DA A 2 5.468 4.195 1.353 1.00 0.00 C ATOM 42 N9 DA A 2 4.705 4.275 2.572 1.00 0.00 N ATOM 43 C8 DA A 2 3.379 4.263 2.684 1.00 0.00 C ATOM 44 N7 DA A 2 2.936 4.325 3.912 1.00 0.00 N ATOM 45 C5 DA A 2 4.113 4.379 4.663 1.00 0.00 C ATOM 46 C6 DA A 2 4.375 4.454 6.042 1.00 0.00 C ATOM 47 N6 DA A 2 3.418 4.493 6.968 1.00 0.00 N ATOM 48 N1 DA A 2 5.668 4.487 6.418 1.00 0.00 N ATOM 49 C2 DA A 2 6.615 4.449 5.483 1.00 0.00 C ATOM 50 N3 DA A 2 6.492 4.382 4.177 1.00 0.00 N ATOM 51 C4 DA A 2 5.196 4.349 3.835 1.00 0.00 C ATOM 0 H5' DA A 2 2.933 5.551 -1.686 1.00 0.00 H new ATOM 0 H5'' DA A 2 2.906 5.897 0.031 1.00 0.00 H new ATOM 0 H4' DA A 2 5.522 5.448 -1.451 1.00 0.00 H new ATOM 0 H3' DA A 2 3.419 3.567 -0.970 1.00 0.00 H new ATOM 0 H2' DA A 2 4.098 2.537 0.980 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.697 2.294 0.305 1.00 0.00 H new ATOM 0 H1' DA A 2 6.513 4.026 1.614 1.00 0.00 H new ATOM 0 H8 DA A 2 2.722 4.207 1.829 1.00 0.00 H new ATOM 0 H61 DA A 2 3.666 4.547 7.956 1.00 0.00 H new ATOM 0 H62 DA A 2 2.437 4.469 6.689 1.00 0.00 H new ATOM 0 H2 DA A 2 7.630 4.477 5.851 1.00 0.00 H new ATOM 63 P DC A 3 5.182 3.745 -3.371 1.00 0.00 P ATOM 64 OP1 DC A 3 5.244 5.223 -3.303 1.00 0.00 O ATOM 65 OP2 DC A 3 4.120 3.064 -4.145 1.00 0.00 O ATOM 66 O5' DC A 3 6.600 3.186 -3.829 1.00 0.00 O ATOM 67 C5' DC A 3 7.542 3.001 -2.778 1.00 0.00 C ATOM 68 C4' DC A 3 7.511 1.594 -2.176 1.00 0.00 C ATOM 69 O4' DC A 3 6.561 1.542 -1.116 1.00 0.00 O ATOM 70 C3' DC A 3 7.081 0.609 -3.232 1.00 0.00 C ATOM 71 O3' DC A 3 8.232 -0.052 -3.757 1.00 0.00 O ATOM 72 C2' DC A 3 6.210 -0.408 -2.460 1.00 0.00 C ATOM 73 C1' DC A 3 5.900 0.275 -1.098 1.00 0.00 C ATOM 74 N1 DC A 3 4.461 0.483 -0.969 1.00 0.00 N ATOM 75 C2 DC A 3 3.793 -0.003 0.141 1.00 0.00 C ATOM 76 O2 DC A 3 4.393 -0.660 0.989 1.00 0.00 O ATOM 77 N3 DC A 3 2.460 0.274 0.250 1.00 0.00 N ATOM 78 C4 DC A 3 1.837 0.998 -0.697 1.00 0.00 C ATOM 79 N4 DC A 3 0.536 1.265 -0.574 1.00 0.00 N ATOM 80 C5 DC A 3 2.560 1.483 -1.834 1.00 0.00 C ATOM 81 C6 DC A 3 3.835 1.194 -1.913 1.00 0.00 C ATOM 0 H5' DC A 3 7.345 3.729 -1.991 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.543 3.204 -3.157 1.00 0.00 H new ATOM 0 H4' DC A 3 8.505 1.350 -1.803 1.00 0.00 H new ATOM 0 H3' DC A 3 6.553 1.076 -4.064 1.00 0.00 H new ATOM 0 H2' DC A 3 5.294 -0.635 -3.004 1.00 0.00 H new ATOM 0 H2'' DC A 3 6.738 -1.351 -2.317 1.00 0.00 H new ATOM 0 H1' DC A 3 6.238 -0.340 -0.264 1.00 0.00 H new ATOM 0 H41 DC A 3 0.058 1.814 -1.289 1.00 0.00 H new ATOM 0 H42 DC A 3 0.019 0.921 0.235 1.00 0.00 H new ATOM 0 H5 DC A 3 2.071 2.067 -2.600 1.00 0.00 H new ATOM 0 H6 DC A 3 4.398 1.541 -2.767 1.00 0.00 H new ATOM 93 P DG A 4 9.205 0.700 -4.797 1.00 0.00 P ATOM 94 OP1 DG A 4 9.126 2.156 -4.548 1.00 0.00 O ATOM 95 OP2 DG A 4 8.941 0.166 -6.152 1.00 0.00 O ATOM 96 O5' DG A 4 10.646 0.185 -4.323 1.00 0.00 O ATOM 97 C5' DG A 4 10.779 -0.469 -3.063 1.00 0.00 C ATOM 98 C4' DG A 4 10.786 -1.990 -3.212 1.00 0.00 C ATOM 99 O4' DG A 4 9.469 -2.478 -3.399 1.00 0.00 O ATOM 100 C3' DG A 4 11.604 -2.366 -4.429 1.00 0.00 C ATOM 101 O3' DG A 4 12.898 -2.840 -4.042 1.00 0.00 O ATOM 102 C2' DG A 4 10.794 -3.487 -5.107 1.00 0.00 C ATOM 103 C1' DG A 4 9.491 -3.595 -4.284 1.00 0.00 C ATOM 104 N9 DG A 4 8.365 -3.512 -5.165 1.00 0.00 N ATOM 105 C8 DG A 4 8.033 -2.429 -5.823 1.00 0.00 C ATOM 106 N7 DG A 4 6.978 -2.535 -6.581 1.00 0.00 N ATOM 107 C5 DG A 4 6.585 -3.861 -6.378 1.00 0.00 C ATOM 108 C6 DG A 4 5.497 -4.596 -6.922 1.00 0.00 C ATOM 109 O6 DG A 4 4.643 -4.208 -7.716 1.00 0.00 O ATOM 110 N1 DG A 4 5.477 -5.899 -6.445 1.00 0.00 N ATOM 111 C2 DG A 4 6.387 -6.430 -5.557 1.00 0.00 C ATOM 112 N2 DG A 4 6.198 -7.706 -5.219 1.00 0.00 N ATOM 113 N3 DG A 4 7.412 -5.747 -5.040 1.00 0.00 N ATOM 114 C4 DG A 4 7.446 -4.473 -5.496 1.00 0.00 C ATOM 0 H5' DG A 4 9.958 -0.171 -2.410 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.702 -0.147 -2.582 1.00 0.00 H new ATOM 0 H4' DG A 4 11.211 -2.424 -2.307 1.00 0.00 H new ATOM 0 H3' DG A 4 11.774 -1.518 -5.092 1.00 0.00 H new ATOM 0 H2' DG A 4 10.583 -3.246 -6.149 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.343 -4.429 -5.102 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.411 -3.080 -4.842 1.00 0.00 H new ATOM 0 H1' DG A 4 9.448 -4.538 -3.739 1.00 0.00 H new ATOM 0 H8 DG A 4 8.595 -1.510 -5.743 1.00 0.00 H new ATOM 0 H1 DG A 4 4.731 -6.511 -6.777 1.00 0.00 H new ATOM 0 H21 DG A 4 6.836 -8.160 -4.566 1.00 0.00 H new ATOM 0 H22 DG A 4 5.415 -8.228 -5.614 1.00 0.00 H new TER 127 DG A 4