USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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= -0.0537 USER MOD Single : A 2 DT C7 :methyl -30:sc= 0 (180deg=-0.334) USER MOD Single : A 3 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 -0.385 -3.460 18.461 1.00 0.00 O ATOM 2 C5' DC A 1 -0.209 -4.413 17.437 1.00 0.00 C ATOM 3 C4' DC A 1 -0.553 -3.825 16.063 1.00 0.00 C ATOM 4 O4' DC A 1 0.470 -2.961 15.590 1.00 0.00 O ATOM 5 C3' DC A 1 -0.721 -4.929 15.008 1.00 0.00 C ATOM 6 O3' DC A 1 -2.076 -4.932 14.583 1.00 0.00 O ATOM 7 C2' DC A 1 0.255 -4.531 13.901 1.00 0.00 C ATOM 8 C1' DC A 1 0.469 -3.046 14.180 1.00 0.00 C ATOM 9 N1 DC A 1 1.718 -2.525 13.550 1.00 0.00 N ATOM 10 C2 DC A 1 1.619 -1.832 12.336 1.00 0.00 C ATOM 11 O2 DC A 1 0.525 -1.577 11.837 1.00 0.00 O ATOM 12 N3 DC A 1 2.761 -1.440 11.698 1.00 0.00 N ATOM 13 C4 DC A 1 3.968 -1.700 12.219 1.00 0.00 C ATOM 14 N4 DC A 1 5.052 -1.286 11.559 1.00 0.00 N ATOM 15 C5 DC A 1 4.099 -2.408 13.466 1.00 0.00 C ATOM 16 C6 DC A 1 2.957 -2.800 14.086 1.00 0.00 C ATOM 0 H5' DC A 1 -0.840 -5.280 17.632 1.00 0.00 H new ATOM 0 H5'' DC A 1 0.823 -4.763 17.437 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.484 -3.275 16.201 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.508 -5.940 15.356 1.00 0.00 H new ATOM 0 H2' DC A 1 1.186 -5.094 13.957 1.00 0.00 H new ATOM 0 H2'' DC A 1 -0.162 -4.703 12.909 1.00 0.00 H new ATOM 0 HO5' DC A 1 -0.160 -3.863 19.325 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.307 -2.418 13.742 1.00 0.00 H new ATOM 0 H41 DC A 1 5.981 -1.473 11.936 1.00 0.00 H new ATOM 0 H42 DC A 1 4.951 -0.783 10.677 1.00 0.00 H new ATOM 0 H5 DC A 1 5.069 -2.619 13.892 1.00 0.00 H new ATOM 0 H6 DC A 1 3.021 -3.339 15.020 1.00 0.00 H new ATOM 29 P DT A 2 -2.703 -6.089 13.643 1.00 0.00 P ATOM 30 OP1 DT A 2 -4.115 -6.279 14.044 1.00 0.00 O ATOM 31 OP2 DT A 2 -1.796 -7.259 13.635 1.00 0.00 O ATOM 32 O5' DT A 2 -2.679 -5.415 12.184 1.00 0.00 O ATOM 33 C5' DT A 2 -3.360 -5.994 11.085 1.00 0.00 C ATOM 34 C4' DT A 2 -2.998 -5.251 9.792 1.00 0.00 C ATOM 35 O4' DT A 2 -3.472 -3.914 9.881 1.00 0.00 O ATOM 36 C3' DT A 2 -1.480 -5.232 9.550 1.00 0.00 C ATOM 37 O3' DT A 2 -1.154 -5.775 8.269 1.00 0.00 O ATOM 38 C2' DT A 2 -1.109 -3.779 9.837 1.00 0.00 C ATOM 39 C1' DT A 2 -2.413 -3.013 9.622 1.00 0.00 C ATOM 40 N1 DT A 2 -2.481 -1.805 10.485 1.00 0.00 N ATOM 41 C2 DT A 2 -2.184 -0.566 9.910 1.00 0.00 C ATOM 42 O2 DT A 2 -2.021 -0.401 8.701 1.00 0.00 O ATOM 43 N3 DT A 2 -2.059 0.506 10.782 1.00 0.00 N ATOM 44 C4 DT A 2 -2.235 0.463 12.159 1.00 0.00 C ATOM 45 O4 DT A 2 -2.104 1.490 12.822 1.00 0.00 O ATOM 46 C5 DT A 2 -2.576 -0.855 12.676 1.00 0.00 C ATOM 47 C7 DT A 2 -2.817 -1.039 14.162 1.00 0.00 C ATOM 48 C6 DT A 2 -2.678 -1.923 11.844 1.00 0.00 C ATOM 0 H5' DT A 2 -4.437 -5.950 11.250 1.00 0.00 H new ATOM 0 H5'' DT A 2 -3.094 -7.047 10.996 1.00 0.00 H new ATOM 0 H4' DT A 2 -3.465 -5.774 8.957 1.00 0.00 H new ATOM 0 H3' DT A 2 -0.881 -5.881 10.189 1.00 0.00 H new ATOM 0 H2' DT A 2 -0.737 -3.656 10.854 1.00 0.00 H new ATOM 0 H2'' DT A 2 -0.325 -3.428 9.166 1.00 0.00 H new ATOM 0 H1' DT A 2 -2.480 -2.644 8.598 1.00 0.00 H new ATOM 0 H3 DT A 2 -1.815 1.409 10.374 1.00 0.00 H new ATOM 0 H71 DT A 2 -2.217 -0.320 14.720 1.00 0.00 H new ATOM 0 H72 DT A 2 -3.872 -0.879 14.382 1.00 0.00 H new ATOM 0 H73 DT A 2 -2.535 -2.051 14.454 1.00 0.00 H new ATOM 0 H6 DT A 2 -2.920 -2.891 12.258 1.00 0.00 H new ATOM 61 P DT A 3 -1.222 -5.008 6.837 1.00 0.00 P ATOM 62 OP1 DT A 3 -2.462 -4.204 6.760 1.00 0.00 O ATOM 63 OP2 DT A 3 -0.974 -6.015 5.783 1.00 0.00 O ATOM 64 O5' DT A 3 0.075 -4.045 6.866 1.00 0.00 O ATOM 65 C5' DT A 3 0.033 -2.632 6.730 1.00 0.00 C ATOM 66 C4' DT A 3 0.895 -2.145 5.550 1.00 0.00 C ATOM 67 O4' DT A 3 2.166 -1.730 6.025 1.00 0.00 O ATOM 68 C3' DT A 3 1.169 -3.193 4.460 1.00 0.00 C ATOM 69 O3' DT A 3 1.275 -2.629 3.162 1.00 0.00 O ATOM 70 C2' DT A 3 2.493 -3.814 4.904 1.00 0.00 C ATOM 71 C1' DT A 3 3.156 -2.694 5.715 1.00 0.00 C ATOM 72 N1 DT A 3 3.860 -3.131 6.964 1.00 0.00 N ATOM 73 C2 DT A 3 5.202 -2.766 7.134 1.00 0.00 C ATOM 74 O2 DT A 3 5.840 -2.125 6.301 1.00 0.00 O ATOM 75 N3 DT A 3 5.811 -3.167 8.319 1.00 0.00 N ATOM 76 C4 DT A 3 5.213 -3.892 9.342 1.00 0.00 C ATOM 77 O4 DT A 3 5.860 -4.185 10.345 1.00 0.00 O ATOM 78 C5 DT A 3 3.821 -4.240 9.092 1.00 0.00 C ATOM 79 C7 DT A 3 3.042 -5.028 10.131 1.00 0.00 C ATOM 80 C6 DT A 3 3.211 -3.864 7.938 1.00 0.00 C ATOM 0 H5' DT A 3 0.383 -2.168 7.652 1.00 0.00 H new ATOM 0 H5'' DT A 3 -0.998 -2.311 6.583 1.00 0.00 H new ATOM 0 H4' DT A 3 0.309 -1.341 5.104 1.00 0.00 H new ATOM 0 H3' DT A 3 0.355 -3.912 4.369 1.00 0.00 H new ATOM 0 H2' DT A 3 2.335 -4.708 5.507 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.105 -4.109 4.051 1.00 0.00 H new ATOM 0 H1' DT A 3 3.949 -2.285 5.088 1.00 0.00 H new ATOM 0 H3 DT A 3 6.788 -2.904 8.449 1.00 0.00 H new ATOM 0 H71 DT A 3 1.987 -4.758 10.077 1.00 0.00 H new ATOM 0 H72 DT A 3 3.154 -6.095 9.938 1.00 0.00 H new ATOM 0 H73 DT A 3 3.425 -4.797 11.125 1.00 0.00 H new ATOM 0 H6 DT A 3 2.182 -4.148 7.776 1.00 0.00 H new ATOM 93 P DG A 4 -0.036 -2.272 2.276 1.00 0.00 P ATOM 94 OP1 DG A 4 -1.138 -3.188 2.647 1.00 0.00 O ATOM 95 OP2 DG A 4 0.370 -2.177 0.855 1.00 0.00 O ATOM 96 O5' DG A 4 -0.455 -0.795 2.766 1.00 0.00 O ATOM 97 C5' DG A 4 0.194 0.364 2.278 1.00 0.00 C ATOM 98 C4' DG A 4 0.021 1.507 3.281 1.00 0.00 C ATOM 99 O4' DG A 4 0.786 1.214 4.440 1.00 0.00 O ATOM 100 C3' DG A 4 0.540 2.835 2.719 1.00 0.00 C ATOM 101 O3' DG A 4 -0.350 3.872 3.109 1.00 0.00 O ATOM 102 C2' DG A 4 1.902 2.960 3.397 1.00 0.00 C ATOM 103 C1' DG A 4 1.591 2.332 4.754 1.00 0.00 C ATOM 104 N9 DG A 4 2.784 1.921 5.538 1.00 0.00 N ATOM 105 C8 DG A 4 4.122 1.987 5.228 1.00 0.00 C ATOM 106 N7 DG A 4 4.909 1.480 6.138 1.00 0.00 N ATOM 107 C5 DG A 4 4.039 1.024 7.124 1.00 0.00 C ATOM 108 C6 DG A 4 4.300 0.355 8.368 1.00 0.00 C ATOM 109 O6 DG A 4 5.377 0.044 8.872 1.00 0.00 O ATOM 110 N1 DG A 4 3.132 0.035 9.053 1.00 0.00 N ATOM 111 C2 DG A 4 1.865 0.341 8.605 1.00 0.00 C ATOM 112 N2 DG A 4 0.853 -0.083 9.350 1.00 0.00 N ATOM 113 N3 DG A 4 1.610 0.996 7.464 1.00 0.00 N ATOM 114 C4 DG A 4 2.738 1.301 6.763 1.00 0.00 C ATOM 0 H5' DG A 4 -0.223 0.648 1.312 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.253 0.161 2.121 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.042 1.600 3.502 1.00 0.00 H new ATOM 0 H3' DG A 4 0.613 2.890 1.633 1.00 0.00 H new ATOM 0 H2' DG A 4 2.684 2.423 2.860 1.00 0.00 H new ATOM 0 H2'' DG A 4 2.229 3.996 3.484 1.00 0.00 H new ATOM 0 H1' DG A 4 1.105 3.062 5.402 1.00 0.00 H new ATOM 0 H8 DG A 4 4.490 2.421 4.310 1.00 0.00 H new ATOM 0 H1 DG A 4 3.219 -0.457 9.942 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.107 0.115 9.067 1.00 0.00 H new ATOM 0 H22 DG A 4 1.034 -0.607 10.206 1.00 0.00 H new ATOM 126 P DC A 5 -0.481 5.264 2.293 1.00 0.00 P ATOM 127 OP1 DC A 5 -1.707 5.947 2.770 1.00 0.00 O ATOM 128 OP2 DC A 5 -0.319 4.983 0.849 1.00 0.00 O ATOM 129 O5' DC A 5 0.807 6.110 2.797 1.00 0.00 O ATOM 130 C5' DC A 5 0.747 7.006 3.895 1.00 0.00 C ATOM 131 C4' DC A 5 0.523 6.269 5.220 1.00 0.00 C ATOM 132 O4' DC A 5 1.636 5.494 5.606 1.00 0.00 O ATOM 133 C3' DC A 5 0.273 7.242 6.374 1.00 0.00 C ATOM 134 O3' DC A 5 -1.124 7.295 6.597 1.00 0.00 O ATOM 135 C2' DC A 5 1.047 6.623 7.540 1.00 0.00 C ATOM 136 C1' DC A 5 1.486 5.265 6.991 1.00 0.00 C ATOM 137 N1 DC A 5 2.733 4.778 7.643 1.00 0.00 N ATOM 138 C2 DC A 5 2.621 4.063 8.843 1.00 0.00 C ATOM 139 O2 DC A 5 1.523 3.841 9.353 1.00 0.00 O ATOM 140 N3 DC A 5 3.757 3.610 9.445 1.00 0.00 N ATOM 141 C4 DC A 5 4.965 3.845 8.915 1.00 0.00 C ATOM 142 N4 DC A 5 6.040 3.374 9.549 1.00 0.00 N ATOM 143 C5 DC A 5 5.108 4.588 7.693 1.00 0.00 C ATOM 144 C6 DC A 5 3.972 5.026 7.094 1.00 0.00 C ATOM 0 H5' DC A 5 -0.060 7.722 3.736 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.674 7.577 3.949 1.00 0.00 H new ATOM 0 H4' DC A 5 -0.343 5.633 5.037 1.00 0.00 H new ATOM 0 H3' DC A 5 0.598 8.269 6.205 1.00 0.00 H new ATOM 0 H2' DC A 5 1.901 7.236 7.826 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.421 6.515 8.426 1.00 0.00 H new ATOM 0 H1' DC A 5 0.766 4.472 7.193 1.00 0.00 H new ATOM 0 H41 DC A 5 6.971 3.539 9.166 1.00 0.00 H new ATOM 0 H42 DC A 5 5.931 2.849 10.416 1.00 0.00 H new ATOM 0 H5 DC A 5 6.080 4.790 7.269 1.00 0.00 H new ATOM 0 H6 DC A 5 4.040 5.580 6.169 1.00 0.00 H new ATOM 156 P DA A 6 -1.836 8.467 7.451 1.00 0.00 P ATOM 157 OP1 DA A 6 -3.052 8.871 6.710 1.00 0.00 O ATOM 158 OP2 DA A 6 -0.828 9.484 7.827 1.00 0.00 O ATOM 159 O5' DA A 6 -2.279 7.701 8.796 1.00 0.00 O ATOM 160 C5' DA A 6 -3.296 6.717 8.777 1.00 0.00 C ATOM 161 C4' DA A 6 -3.463 6.099 10.167 1.00 0.00 C ATOM 162 O4' DA A 6 -4.440 5.067 10.081 1.00 0.00 O ATOM 163 C3' DA A 6 -2.170 5.451 10.683 1.00 0.00 C ATOM 164 O3' DA A 6 -2.127 5.532 12.098 1.00 0.00 O ATOM 165 C2' DA A 6 -2.338 4.007 10.250 1.00 0.00 C ATOM 166 C1' DA A 6 -3.844 3.838 10.453 1.00 0.00 C ATOM 167 N9 DA A 6 -4.402 2.697 9.691 1.00 0.00 N ATOM 168 C8 DA A 6 -4.245 2.395 8.359 1.00 0.00 C ATOM 169 N7 DA A 6 -4.668 1.208 8.024 1.00 0.00 N ATOM 170 C5 DA A 6 -5.131 0.672 9.223 1.00 0.00 C ATOM 171 C6 DA A 6 -5.628 -0.603 9.589 1.00 0.00 C ATOM 172 N6 DA A 6 -5.720 -1.628 8.738 1.00 0.00 N ATOM 173 N1 DA A 6 -5.974 -0.821 10.874 1.00 0.00 N ATOM 174 C2 DA A 6 -5.822 0.168 11.754 1.00 0.00 C ATOM 175 N3 DA A 6 -5.347 1.396 11.546 1.00 0.00 N ATOM 176 C4 DA A 6 -5.010 1.590 10.239 1.00 0.00 C ATOM 0 H5' DA A 6 -3.047 5.940 8.054 1.00 0.00 H new ATOM 0 H5'' DA A 6 -4.237 7.163 8.454 1.00 0.00 H new ATOM 0 H4' DA A 6 -3.749 6.900 10.849 1.00 0.00 H new ATOM 0 H3' DA A 6 -1.258 5.918 10.311 1.00 0.00 H new ATOM 0 H2' DA A 6 -2.037 3.845 9.215 1.00 0.00 H new ATOM 0 H2'' DA A 6 -1.756 3.319 10.863 1.00 0.00 H new ATOM 0 H1' DA A 6 -4.058 3.599 11.495 1.00 0.00 H new ATOM 0 H8 DA A 6 -3.808 3.083 7.650 1.00 0.00 H new ATOM 0 H61 DA A 6 -6.086 -2.525 9.057 1.00 0.00 H new ATOM 0 H62 DA A 6 -5.424 -1.514 7.769 1.00 0.00 H new ATOM 0 H2 DA A 6 -6.123 -0.054 12.767 1.00 0.00 H new ATOM 188 P DT A 7 -1.168 6.566 12.890 1.00 0.00 P ATOM 189 OP1 DT A 7 -1.878 7.009 14.111 1.00 0.00 O ATOM 190 OP2 DT A 7 -0.652 7.580 11.942 1.00 0.00 O ATOM 191 O5' DT A 7 0.064 5.626 13.333 1.00 0.00 O ATOM 192 C5' DT A 7 -0.089 4.578 14.280 1.00 0.00 C ATOM 193 C4' DT A 7 1.159 4.460 15.161 1.00 0.00 C ATOM 194 O4' DT A 7 2.284 4.202 14.338 1.00 0.00 O ATOM 195 C3' DT A 7 1.441 5.752 15.948 1.00 0.00 C ATOM 196 O3' DT A 7 1.758 5.519 17.311 1.00 0.00 O ATOM 197 C2' DT A 7 2.646 6.355 15.245 1.00 0.00 C ATOM 198 C1' DT A 7 3.313 5.119 14.638 1.00 0.00 C ATOM 199 N1 DT A 7 4.112 5.424 13.417 1.00 0.00 N ATOM 200 C2 DT A 7 5.485 5.153 13.430 1.00 0.00 C ATOM 201 O2 DT A 7 6.050 4.566 14.351 1.00 0.00 O ATOM 202 N3 DT A 7 6.214 5.603 12.335 1.00 0.00 N ATOM 203 C4 DT A 7 5.707 6.315 11.255 1.00 0.00 C ATOM 204 O4 DT A 7 6.461 6.686 10.358 1.00 0.00 O ATOM 205 C5 DT A 7 4.270 6.546 11.310 1.00 0.00 C ATOM 206 C7 DT A 7 3.586 7.314 10.196 1.00 0.00 C ATOM 207 C6 DT A 7 3.534 6.088 12.355 1.00 0.00 C ATOM 0 H5' DT A 7 -0.265 3.635 13.762 1.00 0.00 H new ATOM 0 H5'' DT A 7 -0.963 4.768 14.902 1.00 0.00 H new ATOM 0 H4' DT A 7 0.980 3.652 15.870 1.00 0.00 H new ATOM 0 H3' DT A 7 0.560 6.394 15.962 1.00 0.00 H new ATOM 0 H2' DT A 7 2.354 7.077 14.482 1.00 0.00 H new ATOM 0 H2'' DT A 7 3.306 6.875 15.940 1.00 0.00 H new ATOM 0 H1' DT A 7 4.024 4.710 15.355 1.00 0.00 H new ATOM 0 H3 DT A 7 7.212 5.391 12.323 1.00 0.00 H new ATOM 0 H71 DT A 7 2.560 6.963 10.089 1.00 0.00 H new ATOM 0 H72 DT A 7 3.583 8.377 10.436 1.00 0.00 H new ATOM 0 H73 DT A 7 4.123 7.155 9.261 1.00 0.00 H new ATOM 0 H6 DT A 7 2.466 6.248 12.355 1.00 0.00 H new ATOM 220 P DG A 8 0.621 5.232 18.430 1.00 0.00 P ATOM 221 OP1 DG A 8 -0.627 5.917 18.027 1.00 0.00 O ATOM 222 OP2 DG A 8 1.221 5.521 19.752 1.00 0.00 O ATOM 223 O5' DG A 8 0.378 3.644 18.319 1.00 0.00 O ATOM 224 C5' DG A 8 1.360 2.718 18.747 1.00 0.00 C ATOM 225 C4' DG A 8 0.963 1.309 18.304 1.00 0.00 C ATOM 226 O4' DG A 8 0.823 1.232 16.893 1.00 0.00 O ATOM 227 C3' DG A 8 2.001 0.263 18.715 1.00 0.00 C ATOM 228 O3' DG A 8 1.725 -0.274 19.993 1.00 0.00 O ATOM 229 C2' DG A 8 1.810 -0.782 17.626 1.00 0.00 C ATOM 230 C1' DG A 8 1.466 0.068 16.403 1.00 0.00 C ATOM 231 N9 DG A 8 2.649 0.474 15.602 1.00 0.00 N ATOM 232 C8 DG A 8 3.989 0.438 15.911 1.00 0.00 C ATOM 233 N7 DG A 8 4.768 0.892 14.971 1.00 0.00 N ATOM 234 C5 DG A 8 3.891 1.262 13.956 1.00 0.00 C ATOM 235 C6 DG A 8 4.151 1.830 12.667 1.00 0.00 C ATOM 236 O6 DG A 8 5.235 2.117 12.163 1.00 0.00 O ATOM 237 N1 DG A 8 2.985 2.064 11.943 1.00 0.00 N ATOM 238 C2 DG A 8 1.713 1.786 12.409 1.00 0.00 C ATOM 239 N2 DG A 8 0.695 2.132 11.623 1.00 0.00 N ATOM 240 N3 DG A 8 1.463 1.235 13.607 1.00 0.00 N ATOM 241 C4 DG A 8 2.592 1.001 14.335 1.00 0.00 C ATOM 0 H5' DG A 8 1.461 2.754 19.832 1.00 0.00 H new ATOM 0 H5'' DG A 8 2.331 2.982 18.328 1.00 0.00 H new ATOM 0 H4' DG A 8 0.013 1.102 18.797 1.00 0.00 H new ATOM 0 H3' DG A 8 3.016 0.652 18.797 1.00 0.00 H new ATOM 0 H2' DG A 8 2.713 -1.372 17.468 1.00 0.00 H new ATOM 0 H2'' DG A 8 1.011 -1.481 17.871 1.00 0.00 H new ATOM 0 HO3' DG A 8 2.407 -0.940 20.222 1.00 0.00 H new ATOM 0 H1' DG A 8 0.841 -0.525 15.735 1.00 0.00 H new ATOM 0 H8 DG A 8 4.363 0.065 16.853 1.00 0.00 H new ATOM 0 H1 DG A 8 3.075 2.466 11.010 1.00 0.00 H new ATOM 0 H21 DG A 8 -0.264 1.949 11.920 1.00 0.00 H new ATOM 0 H22 DG A 8 0.874 2.580 10.724 1.00 0.00 H new TER 254 DG A 8 HETATM 255 NA NA A 101 -0.870 9.458 10.349 1.00 0.00 NA HETATM 256 NA NA A 102 -2.483 -4.636 4.163 1.00 0.00 NA HETATM 257 NA NA A 103 -3.648 -8.751 14.655 1.00 0.00 NA HETATM 258 NA NA A 104 -2.414 6.658 16.494 1.00 0.00 NA HETATM 259 NA NA A 105 -2.798 7.419 4.513 1.00 0.00 NA HETATM 260 NA NA A 106 -1.787 -1.079 0.084 1.00 0.00 NA HETATM 261 NA NA A 107 3.585 6.133 19.232 1.00 0.00 NA