USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 93 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 DC O5' : rot 180:sc= 0 USER MOD Single : A 2 DT C7 :methyl 150:sc= -0.35 (180deg=-0.35) USER MOD Single : A 3 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 7 DT C7 :methyl 150:sc= -0.145 (180deg=-0.145) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 -1.308 -5.545 17.343 1.00 0.00 O ATOM 2 C5' DC A 1 -0.175 -4.840 16.878 1.00 0.00 C ATOM 3 C4' DC A 1 -0.518 -4.046 15.616 1.00 0.00 C ATOM 4 O4' DC A 1 0.585 -3.229 15.285 1.00 0.00 O ATOM 5 C3' DC A 1 -0.831 -4.916 14.385 1.00 0.00 C ATOM 6 O3' DC A 1 -2.151 -4.651 13.932 1.00 0.00 O ATOM 7 C2' DC A 1 0.219 -4.467 13.370 1.00 0.00 C ATOM 8 C1' DC A 1 0.615 -3.087 13.884 1.00 0.00 C ATOM 9 N1 DC A 1 1.951 -2.671 13.378 1.00 0.00 N ATOM 10 C2 DC A 1 2.011 -1.947 12.182 1.00 0.00 C ATOM 11 O2 DC A 1 0.989 -1.647 11.569 1.00 0.00 O ATOM 12 N3 DC A 1 3.229 -1.567 11.702 1.00 0.00 N ATOM 13 C4 DC A 1 4.356 -1.865 12.360 1.00 0.00 C ATOM 14 N4 DC A 1 5.516 -1.454 11.845 1.00 0.00 N ATOM 15 C5 DC A 1 4.326 -2.609 13.590 1.00 0.00 C ATOM 16 C6 DC A 1 3.109 -2.991 14.055 1.00 0.00 C ATOM 0 H5' DC A 1 0.634 -5.539 16.666 1.00 0.00 H new ATOM 0 H5'' DC A 1 0.183 -4.164 17.654 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.419 -3.479 15.851 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.791 -5.989 14.573 1.00 0.00 H new ATOM 0 H2' DC A 1 1.070 -5.147 13.340 1.00 0.00 H new ATOM 0 H2'' DC A 1 -0.188 -4.421 12.360 1.00 0.00 H new ATOM 0 HO5' DC A 1 -1.071 -6.049 18.150 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.054 -2.299 13.539 1.00 0.00 H new ATOM 0 H41 DC A 1 6.391 -1.667 12.325 1.00 0.00 H new ATOM 0 H42 DC A 1 5.528 -0.927 10.972 1.00 0.00 H new ATOM 0 H5 DC A 1 5.234 -2.854 14.122 1.00 0.00 H new ATOM 0 H6 DC A 1 3.047 -3.557 14.973 1.00 0.00 H new ATOM 29 P DT A 2 -2.903 -5.557 12.816 1.00 0.00 P ATOM 30 OP1 DT A 2 -4.355 -5.468 13.090 1.00 0.00 O ATOM 31 OP2 DT A 2 -2.270 -6.895 12.770 1.00 0.00 O ATOM 32 O5' DT A 2 -2.612 -4.807 11.412 1.00 0.00 O ATOM 33 C5' DT A 2 -3.377 -5.090 10.250 1.00 0.00 C ATOM 34 C4' DT A 2 -3.288 -3.963 9.208 1.00 0.00 C ATOM 35 O4' DT A 2 -3.685 -2.743 9.818 1.00 0.00 O ATOM 36 C3' DT A 2 -1.890 -3.767 8.607 1.00 0.00 C ATOM 37 O3' DT A 2 -2.011 -3.719 7.174 1.00 0.00 O ATOM 38 C2' DT A 2 -1.363 -2.579 9.404 1.00 0.00 C ATOM 39 C1' DT A 2 -2.638 -1.798 9.706 1.00 0.00 C ATOM 40 N1 DT A 2 -2.509 -0.915 10.894 1.00 0.00 N ATOM 41 C2 DT A 2 -2.186 0.427 10.671 1.00 0.00 C ATOM 42 O2 DT A 2 -2.032 0.919 9.553 1.00 0.00 O ATOM 43 N3 DT A 2 -2.044 1.219 11.798 1.00 0.00 N ATOM 44 C4 DT A 2 -2.186 0.806 13.115 1.00 0.00 C ATOM 45 O4 DT A 2 -2.028 1.616 14.024 1.00 0.00 O ATOM 46 C5 DT A 2 -2.517 -0.603 13.265 1.00 0.00 C ATOM 47 C7 DT A 2 -2.726 -1.169 14.655 1.00 0.00 C ATOM 48 C6 DT A 2 -2.658 -1.404 12.174 1.00 0.00 C ATOM 0 H5' DT A 2 -4.419 -5.241 10.531 1.00 0.00 H new ATOM 0 H5'' DT A 2 -3.028 -6.022 9.805 1.00 0.00 H new ATOM 0 H4' DT A 2 -3.945 -4.253 8.388 1.00 0.00 H new ATOM 0 H3' DT A 2 -1.143 -4.555 8.701 1.00 0.00 H new ATOM 0 H2' DT A 2 -0.854 -2.894 10.315 1.00 0.00 H new ATOM 0 H2'' DT A 2 -0.651 -1.988 8.829 1.00 0.00 H new ATOM 0 H1' DT A 2 -2.855 -1.101 8.896 1.00 0.00 H new ATOM 0 H3 DT A 2 -1.813 2.201 11.645 1.00 0.00 H new ATOM 0 H71 DT A 2 -3.439 -1.992 14.609 1.00 0.00 H new ATOM 0 H72 DT A 2 -1.776 -1.534 15.046 1.00 0.00 H new ATOM 0 H73 DT A 2 -3.113 -0.389 15.311 1.00 0.00 H new ATOM 0 H6 DT A 2 -2.892 -2.449 12.315 1.00 0.00 H new ATOM 61 P DT A 3 -2.008 -2.441 6.142 1.00 0.00 P ATOM 62 OP1 DT A 3 -2.131 -1.132 6.816 1.00 0.00 O ATOM 63 OP2 DT A 3 -2.940 -2.765 5.040 1.00 0.00 O ATOM 64 O5' DT A 3 -0.538 -2.505 5.503 1.00 0.00 O ATOM 65 C5' DT A 3 0.605 -2.147 6.244 1.00 0.00 C ATOM 66 C4' DT A 3 1.778 -1.929 5.296 1.00 0.00 C ATOM 67 O4' DT A 3 2.980 -1.835 6.039 1.00 0.00 O ATOM 68 C3' DT A 3 2.010 -3.037 4.263 1.00 0.00 C ATOM 69 O3' DT A 3 2.596 -2.509 3.081 1.00 0.00 O ATOM 70 C2' DT A 3 2.957 -3.989 4.978 1.00 0.00 C ATOM 71 C1' DT A 3 3.685 -3.065 5.967 1.00 0.00 C ATOM 72 N1 DT A 3 3.897 -3.609 7.346 1.00 0.00 N ATOM 73 C2 DT A 3 5.126 -3.343 7.965 1.00 0.00 C ATOM 74 O2 DT A 3 6.044 -2.735 7.418 1.00 0.00 O ATOM 75 N3 DT A 3 5.280 -3.804 9.269 1.00 0.00 N ATOM 76 C4 DT A 3 4.323 -4.483 10.012 1.00 0.00 C ATOM 77 O4 DT A 3 4.579 -4.836 11.161 1.00 0.00 O ATOM 78 C5 DT A 3 3.070 -4.711 9.308 1.00 0.00 C ATOM 79 C7 DT A 3 1.930 -5.416 10.017 1.00 0.00 C ATOM 80 C6 DT A 3 2.905 -4.291 8.027 1.00 0.00 C ATOM 0 H5' DT A 3 0.845 -2.930 6.963 1.00 0.00 H new ATOM 0 H5'' DT A 3 0.412 -1.239 6.815 1.00 0.00 H new ATOM 0 H4' DT A 3 1.516 -1.018 4.758 1.00 0.00 H new ATOM 0 H3' DT A 3 1.091 -3.525 3.938 1.00 0.00 H new ATOM 0 H2' DT A 3 2.419 -4.786 5.490 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.650 -4.466 4.285 1.00 0.00 H new ATOM 0 H1' DT A 3 4.692 -2.946 5.568 1.00 0.00 H new ATOM 0 H3 DT A 3 6.178 -3.627 9.720 1.00 0.00 H new ATOM 0 H71 DT A 3 0.979 -5.058 9.623 1.00 0.00 H new ATOM 0 H72 DT A 3 2.009 -6.491 9.853 1.00 0.00 H new ATOM 0 H73 DT A 3 1.981 -5.207 11.086 1.00 0.00 H new ATOM 0 H6 DT A 3 1.971 -4.496 7.525 1.00 0.00 H new ATOM 93 P DG A 4 1.701 -2.091 1.795 1.00 0.00 P ATOM 94 OP1 DG A 4 0.668 -3.131 1.586 1.00 0.00 O ATOM 95 OP2 DG A 4 2.625 -1.777 0.682 1.00 0.00 O ATOM 96 O5' DG A 4 0.942 -0.732 2.239 1.00 0.00 O ATOM 97 C5' DG A 4 1.462 0.554 1.942 1.00 0.00 C ATOM 98 C4' DG A 4 0.901 1.582 2.932 1.00 0.00 C ATOM 99 O4' DG A 4 1.398 1.279 4.224 1.00 0.00 O ATOM 100 C3' DG A 4 1.344 3.015 2.610 1.00 0.00 C ATOM 101 O3' DG A 4 0.292 3.906 2.964 1.00 0.00 O ATOM 102 C2' DG A 4 2.570 3.175 3.505 1.00 0.00 C ATOM 103 C1' DG A 4 2.121 2.382 4.729 1.00 0.00 C ATOM 104 N9 DG A 4 3.211 1.935 5.631 1.00 0.00 N ATOM 105 C8 DG A 4 4.576 1.924 5.453 1.00 0.00 C ATOM 106 N7 DG A 4 5.240 1.374 6.433 1.00 0.00 N ATOM 107 C5 DG A 4 4.253 1.001 7.340 1.00 0.00 C ATOM 108 C6 DG A 4 4.361 0.336 8.605 1.00 0.00 C ATOM 109 O6 DG A 4 5.374 -0.065 9.176 1.00 0.00 O ATOM 110 N1 DG A 4 3.122 0.143 9.209 1.00 0.00 N ATOM 111 C2 DG A 4 1.921 0.546 8.662 1.00 0.00 C ATOM 112 N2 DG A 4 0.826 0.277 9.363 1.00 0.00 N ATOM 113 N3 DG A 4 1.810 1.172 7.480 1.00 0.00 N ATOM 114 C4 DG A 4 3.011 1.364 6.866 1.00 0.00 C ATOM 0 H5' DG A 4 1.199 0.836 0.922 1.00 0.00 H new ATOM 0 H5'' DG A 4 2.550 0.538 1.998 1.00 0.00 H new ATOM 0 H4' DG A 4 -0.186 1.528 2.871 1.00 0.00 H new ATOM 0 H3' DG A 4 1.569 3.219 1.563 1.00 0.00 H new ATOM 0 H2' DG A 4 3.472 2.764 3.051 1.00 0.00 H new ATOM 0 H2'' DG A 4 2.779 4.219 3.740 1.00 0.00 H new ATOM 0 H1' DG A 4 1.523 3.033 5.367 1.00 0.00 H new ATOM 0 H8 DG A 4 5.056 2.335 4.577 1.00 0.00 H new ATOM 0 H1 DG A 4 3.100 -0.327 10.114 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.089 0.553 9.006 1.00 0.00 H new ATOM 0 H22 DG A 4 0.900 -0.205 10.259 1.00 0.00 H new ATOM 126 P DC A 5 0.253 5.452 2.485 1.00 0.00 P ATOM 127 OP1 DC A 5 -1.156 5.899 2.564 1.00 0.00 O ATOM 128 OP2 DC A 5 0.982 5.567 1.202 1.00 0.00 O ATOM 129 O5' DC A 5 1.109 6.231 3.620 1.00 0.00 O ATOM 130 C5' DC A 5 0.508 6.856 4.744 1.00 0.00 C ATOM 131 C4' DC A 5 -0.013 5.833 5.762 1.00 0.00 C ATOM 132 O4' DC A 5 1.054 5.030 6.239 1.00 0.00 O ATOM 133 C3' DC A 5 -0.590 6.537 7.000 1.00 0.00 C ATOM 134 O3' DC A 5 -1.644 5.818 7.619 1.00 0.00 O ATOM 135 C2' DC A 5 0.574 6.481 7.979 1.00 0.00 C ATOM 136 C1' DC A 5 1.037 5.069 7.653 1.00 0.00 C ATOM 137 N1 DC A 5 2.347 4.714 8.267 1.00 0.00 N ATOM 138 C2 DC A 5 2.336 4.032 9.489 1.00 0.00 C ATOM 139 O2 DC A 5 1.283 3.794 10.079 1.00 0.00 O ATOM 140 N3 DC A 5 3.522 3.618 10.019 1.00 0.00 N ATOM 141 C4 DC A 5 4.683 3.867 9.402 1.00 0.00 C ATOM 142 N4 DC A 5 5.806 3.421 9.971 1.00 0.00 N ATOM 143 C5 DC A 5 4.724 4.590 8.159 1.00 0.00 C ATOM 144 C6 DC A 5 3.538 4.992 7.634 1.00 0.00 C ATOM 0 H5' DC A 5 -0.316 7.487 4.410 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.235 7.510 5.227 1.00 0.00 H new ATOM 0 H4' DC A 5 -0.774 5.240 5.254 1.00 0.00 H new ATOM 0 H3' DC A 5 -0.979 7.519 6.731 1.00 0.00 H new ATOM 0 H2' DC A 5 1.335 7.237 7.783 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.266 6.601 9.018 1.00 0.00 H new ATOM 0 H1' DC A 5 0.371 4.317 8.076 1.00 0.00 H new ATOM 0 H41 DC A 5 6.707 3.594 9.526 1.00 0.00 H new ATOM 0 H42 DC A 5 5.762 2.907 10.851 1.00 0.00 H new ATOM 0 H5 DC A 5 5.660 4.804 7.664 1.00 0.00 H new ATOM 0 H6 DC A 5 3.529 5.540 6.703 1.00 0.00 H new ATOM 156 P DA A 6 -2.996 5.364 6.882 1.00 0.00 P ATOM 157 OP1 DA A 6 -2.819 3.982 6.375 1.00 0.00 O ATOM 158 OP2 DA A 6 -3.445 6.439 5.970 1.00 0.00 O ATOM 159 O5' DA A 6 -3.949 5.324 8.172 1.00 0.00 O ATOM 160 C5' DA A 6 -4.189 6.484 8.948 1.00 0.00 C ATOM 161 C4' DA A 6 -4.093 6.216 10.458 1.00 0.00 C ATOM 162 O4' DA A 6 -4.965 5.154 10.826 1.00 0.00 O ATOM 163 C3' DA A 6 -2.684 5.813 10.901 1.00 0.00 C ATOM 164 O3' DA A 6 -2.460 6.277 12.224 1.00 0.00 O ATOM 165 C2' DA A 6 -2.740 4.295 10.877 1.00 0.00 C ATOM 166 C1' DA A 6 -4.204 4.028 11.239 1.00 0.00 C ATOM 167 N9 DA A 6 -4.751 2.780 10.648 1.00 0.00 N ATOM 168 C8 DA A 6 -4.766 2.375 9.333 1.00 0.00 C ATOM 169 N7 DA A 6 -5.254 1.181 9.139 1.00 0.00 N ATOM 170 C5 DA A 6 -5.578 0.747 10.420 1.00 0.00 C ATOM 171 C6 DA A 6 -6.120 -0.459 10.926 1.00 0.00 C ATOM 172 N6 DA A 6 -6.473 -1.489 10.150 1.00 0.00 N ATOM 173 N1 DA A 6 -6.287 -0.587 12.258 1.00 0.00 N ATOM 174 C2 DA A 6 -5.943 0.432 13.047 1.00 0.00 C ATOM 175 N3 DA A 6 -5.434 1.613 12.701 1.00 0.00 N ATOM 176 C4 DA A 6 -5.273 1.714 11.350 1.00 0.00 C ATOM 0 H5' DA A 6 -5.180 6.874 8.714 1.00 0.00 H new ATOM 0 H5'' DA A 6 -3.470 7.255 8.673 1.00 0.00 H new ATOM 0 H4' DA A 6 -4.367 7.152 10.945 1.00 0.00 H new ATOM 0 H3' DA A 6 -1.888 6.220 10.277 1.00 0.00 H new ATOM 0 H2' DA A 6 -2.481 3.892 9.898 1.00 0.00 H new ATOM 0 H2'' DA A 6 -2.053 3.849 11.597 1.00 0.00 H new ATOM 0 H1' DA A 6 -4.264 3.880 12.317 1.00 0.00 H new ATOM 0 H8 DA A 6 -4.403 2.995 8.527 1.00 0.00 H new ATOM 0 H61 DA A 6 -6.859 -2.335 10.570 1.00 0.00 H new ATOM 0 H62 DA A 6 -6.356 -1.429 9.138 1.00 0.00 H new ATOM 0 H2 DA A 6 -6.097 0.279 14.105 1.00 0.00 H new ATOM 188 P DT A 7 -1.042 6.889 12.701 1.00 0.00 P ATOM 189 OP1 DT A 7 -1.235 7.466 14.050 1.00 0.00 O ATOM 190 OP2 DT A 7 -0.508 7.742 11.617 1.00 0.00 O ATOM 191 O5' DT A 7 -0.080 5.597 12.830 1.00 0.00 O ATOM 192 C5' DT A 7 -0.214 4.625 13.856 1.00 0.00 C ATOM 193 C4' DT A 7 1.078 4.501 14.677 1.00 0.00 C ATOM 194 O4' DT A 7 2.181 4.379 13.791 1.00 0.00 O ATOM 195 C3' DT A 7 1.336 5.725 15.571 1.00 0.00 C ATOM 196 O3' DT A 7 1.607 5.376 16.920 1.00 0.00 O ATOM 197 C2' DT A 7 2.545 6.414 14.963 1.00 0.00 C ATOM 198 C1' DT A 7 3.196 5.297 14.144 1.00 0.00 C ATOM 199 N1 DT A 7 3.890 5.804 12.925 1.00 0.00 N ATOM 200 C2 DT A 7 5.266 5.583 12.795 1.00 0.00 C ATOM 201 O2 DT A 7 5.920 4.896 13.577 1.00 0.00 O ATOM 202 N3 DT A 7 5.894 6.201 11.720 1.00 0.00 N ATOM 203 C4 DT A 7 5.281 7.014 10.774 1.00 0.00 C ATOM 204 O4 DT A 7 5.950 7.505 9.866 1.00 0.00 O ATOM 205 C5 DT A 7 3.850 7.195 10.976 1.00 0.00 C ATOM 206 C7 DT A 7 3.059 8.076 10.028 1.00 0.00 C ATOM 207 C6 DT A 7 3.215 6.588 12.012 1.00 0.00 C ATOM 0 H5' DT A 7 -0.462 3.659 13.415 1.00 0.00 H new ATOM 0 H5'' DT A 7 -1.040 4.897 14.513 1.00 0.00 H new ATOM 0 H4' DT A 7 0.964 3.625 15.316 1.00 0.00 H new ATOM 0 H3' DT A 7 0.451 6.360 15.605 1.00 0.00 H new ATOM 0 H2' DT A 7 2.257 7.259 14.337 1.00 0.00 H new ATOM 0 H2'' DT A 7 3.218 6.799 15.729 1.00 0.00 H new ATOM 0 H1' DT A 7 3.967 4.819 14.749 1.00 0.00 H new ATOM 0 H3 DT A 7 6.896 6.043 11.616 1.00 0.00 H new ATOM 0 H71 DT A 7 2.034 7.712 9.963 1.00 0.00 H new ATOM 0 H72 DT A 7 3.057 9.101 10.400 1.00 0.00 H new ATOM 0 H73 DT A 7 3.517 8.050 9.039 1.00 0.00 H new ATOM 0 H6 DT A 7 2.149 6.723 12.125 1.00 0.00 H new ATOM 220 P DG A 8 0.444 4.903 17.943 1.00 0.00 P ATOM 221 OP1 DG A 8 -0.869 5.326 17.404 1.00 0.00 O ATOM 222 OP2 DG A 8 0.838 5.321 19.307 1.00 0.00 O ATOM 223 O5' DG A 8 0.511 3.293 17.867 1.00 0.00 O ATOM 224 C5' DG A 8 1.601 2.567 18.406 1.00 0.00 C ATOM 225 C4' DG A 8 1.250 1.079 18.417 1.00 0.00 C ATOM 226 O4' DG A 8 1.001 0.607 17.102 1.00 0.00 O ATOM 227 C3' DG A 8 2.360 0.208 19.014 1.00 0.00 C ATOM 228 O3' DG A 8 2.133 -0.092 20.376 1.00 0.00 O ATOM 229 C2' DG A 8 2.260 -1.050 18.157 1.00 0.00 C ATOM 230 C1' DG A 8 1.874 -0.466 16.798 1.00 0.00 C ATOM 231 N9 DG A 8 3.027 0.031 15.995 1.00 0.00 N ATOM 232 C8 DG A 8 4.370 0.054 16.285 1.00 0.00 C ATOM 233 N7 DG A 8 5.115 0.576 15.349 1.00 0.00 N ATOM 234 C5 DG A 8 4.206 0.945 14.362 1.00 0.00 C ATOM 235 C6 DG A 8 4.417 1.569 13.087 1.00 0.00 C ATOM 236 O6 DG A 8 5.472 1.918 12.562 1.00 0.00 O ATOM 237 N1 DG A 8 3.226 1.776 12.397 1.00 0.00 N ATOM 238 C2 DG A 8 1.981 1.421 12.875 1.00 0.00 C ATOM 239 N2 DG A 8 0.937 1.726 12.115 1.00 0.00 N ATOM 240 N3 DG A 8 1.777 0.819 14.055 1.00 0.00 N ATOM 241 C4 DG A 8 2.927 0.612 14.754 1.00 0.00 C ATOM 0 H5' DG A 8 1.819 2.910 19.417 1.00 0.00 H new ATOM 0 H5'' DG A 8 2.498 2.738 17.811 1.00 0.00 H new ATOM 0 H4' DG A 8 0.359 0.996 19.040 1.00 0.00 H new ATOM 0 H3' DG A 8 3.338 0.690 19.001 1.00 0.00 H new ATOM 0 H2' DG A 8 3.204 -1.594 18.116 1.00 0.00 H new ATOM 0 H2'' DG A 8 1.508 -1.744 18.533 1.00 0.00 H new ATOM 0 HO3' DG A 8 2.864 -0.650 20.714 1.00 0.00 H new ATOM 0 H1' DG A 8 1.425 -1.243 16.179 1.00 0.00 H new ATOM 0 H8 DG A 8 4.775 -0.328 17.210 1.00 0.00 H new ATOM 0 H1 DG A 8 3.277 2.218 11.479 1.00 0.00 H new ATOM 0 H21 DG A 8 -0.005 1.485 12.423 1.00 0.00 H new ATOM 0 H22 DG A 8 1.077 2.201 11.223 1.00 0.00 H new TER 254 DG A 8 HETATM 255 NA NA A 101 1.865 -3.721 -0.771 1.00 0.00 NA HETATM 256 NA NA A 102 -2.411 6.737 16.090 1.00 0.00 NA HETATM 257 NA NA A 103 -4.586 -8.031 13.163 1.00 0.00 NA HETATM 258 NA NA A 104 7.098 -0.436 7.252 1.00 0.00 NA HETATM 259 NA NA A 105 -2.250 1.454 6.994 1.00 0.00 NA HETATM 260 NA NA A 106 -1.390 -2.664 3.002 1.00 0.00 NA HETATM 261 NA NA A 107 -3.204 5.208 3.771 1.00 0.00 NA