USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 17 THR OG1 : rot 180:sc= -0.125 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.769 -2.772 -0.954 1.00 0.00 N ATOM 9 CA ASP A 2 -9.982 -3.350 -2.027 1.00 0.00 C ATOM 10 C ASP A 2 -8.508 -3.224 -1.676 1.00 0.00 C ATOM 11 O ASP A 2 -8.052 -2.161 -1.265 1.00 0.00 O ATOM 12 CB ASP A 2 -10.306 -2.599 -3.335 1.00 0.00 C ATOM 13 CG ASP A 2 -9.518 -3.063 -4.540 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.677 -4.207 -4.961 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.787 -2.244 -5.140 1.00 0.00 O ATOM 0 HA ASP A 2 -10.219 -4.406 -2.161 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.369 -2.710 -3.548 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.120 -1.536 -3.183 1.00 0.00 H new ATOM 20 N CYS A 3 -7.769 -4.287 -1.772 1.00 0.00 N ATOM 21 CA CYS A 3 -6.380 -4.197 -1.424 1.00 0.00 C ATOM 22 C CYS A 3 -5.518 -3.999 -2.630 1.00 0.00 C ATOM 23 O CYS A 3 -5.565 -4.769 -3.595 1.00 0.00 O ATOM 24 CB CYS A 3 -5.904 -5.353 -0.575 1.00 0.00 C ATOM 25 SG CYS A 3 -6.825 -5.545 1.003 1.00 0.00 S ATOM 0 H CYS A 3 -8.091 -5.205 -2.080 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.282 -3.308 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.992 -6.274 -1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.846 -5.216 -0.353 1.00 0.00 H new ATOM 30 N ARG A 4 -4.750 -2.968 -2.562 1.00 0.00 N ATOM 31 CA ARG A 4 -3.864 -2.555 -3.623 1.00 0.00 C ATOM 32 C ARG A 4 -2.429 -2.669 -3.139 1.00 0.00 C ATOM 33 O ARG A 4 -2.064 -2.075 -2.123 1.00 0.00 O ATOM 34 CB ARG A 4 -4.190 -1.100 -4.030 1.00 0.00 C ATOM 35 CG ARG A 4 -3.349 -0.539 -5.172 1.00 0.00 C ATOM 36 CD ARG A 4 -3.557 -1.320 -6.459 1.00 0.00 C ATOM 37 NE ARG A 4 -2.742 -0.797 -7.555 1.00 0.00 N ATOM 38 CZ ARG A 4 -2.529 -1.428 -8.717 1.00 0.00 C ATOM 39 NH1 ARG A 4 -3.092 -2.603 -8.950 1.00 0.00 N ATOM 40 NH2 ARG A 4 -1.765 -0.875 -9.641 1.00 0.00 N ATOM 0 H ARG A 4 -4.711 -2.361 -1.743 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.996 -3.195 -4.495 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.241 -1.046 -4.314 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.063 -0.459 -3.158 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.608 0.507 -5.335 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.295 -0.567 -4.896 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.309 -2.368 -6.291 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.610 -1.282 -6.740 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.304 0.115 -7.425 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.690 -3.031 -8.243 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.928 -3.081 -9.836 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.336 0.034 -9.471 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.604 -1.357 -10.525 1.00 0.00 H new ATOM 54 N CYS A 5 -1.635 -3.434 -3.820 1.00 0.00 N ATOM 55 CA CYS A 5 -0.272 -3.606 -3.421 1.00 0.00 C ATOM 56 C CYS A 5 0.646 -2.647 -4.121 1.00 0.00 C ATOM 57 O CYS A 5 0.561 -2.442 -5.337 1.00 0.00 O ATOM 58 CB CYS A 5 0.182 -5.046 -3.553 1.00 0.00 C ATOM 59 SG CYS A 5 -0.851 -6.219 -2.587 1.00 0.00 S ATOM 0 H CYS A 5 -1.907 -3.951 -4.656 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.219 -3.363 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.160 -5.333 -4.604 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.218 -5.126 -3.222 1.00 0.00 H new ATOM 64 N LEU A 6 1.501 -2.055 -3.347 1.00 0.00 N ATOM 65 CA LEU A 6 2.440 -1.063 -3.817 1.00 0.00 C ATOM 66 C LEU A 6 3.821 -1.411 -3.300 1.00 0.00 C ATOM 67 O LEU A 6 3.956 -1.955 -2.200 1.00 0.00 O ATOM 68 CB LEU A 6 2.028 0.325 -3.289 1.00 0.00 C ATOM 69 CG LEU A 6 2.938 1.506 -3.666 1.00 0.00 C ATOM 70 CD1 LEU A 6 2.918 1.756 -5.167 1.00 0.00 C ATOM 71 CD2 LEU A 6 2.541 2.760 -2.903 1.00 0.00 C ATOM 0 H LEU A 6 1.574 -2.246 -2.348 1.00 0.00 H new ATOM 0 HA LEU A 6 2.446 -1.046 -4.907 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.023 0.542 -3.650 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.972 0.272 -2.202 1.00 0.00 H new ATOM 0 HG LEU A 6 3.958 1.246 -3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.570 2.596 -5.405 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.269 0.866 -5.689 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.901 1.985 -5.484 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.199 3.582 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.510 3.021 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.629 2.577 -1.832 1.00 0.00 H new ATOM 83 N CYS A 7 4.835 -1.136 -4.058 1.00 0.00 N ATOM 84 CA CYS A 7 6.155 -1.392 -3.585 1.00 0.00 C ATOM 85 C CYS A 7 6.917 -0.089 -3.488 1.00 0.00 C ATOM 86 O CYS A 7 6.812 0.771 -4.375 1.00 0.00 O ATOM 87 CB CYS A 7 6.894 -2.406 -4.469 1.00 0.00 C ATOM 88 SG CYS A 7 6.037 -4.013 -4.692 1.00 0.00 S ATOM 0 H CYS A 7 4.775 -0.739 -4.996 1.00 0.00 H new ATOM 0 HA CYS A 7 6.085 -1.839 -2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.057 -1.959 -5.450 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.877 -2.593 -4.037 1.00 0.00 H new ATOM 93 N ARG A 8 7.627 0.086 -2.399 1.00 0.00 N ATOM 94 CA ARG A 8 8.420 1.269 -2.183 1.00 0.00 C ATOM 95 C ARG A 8 9.799 0.851 -1.721 1.00 0.00 C ATOM 96 O ARG A 8 9.924 0.176 -0.707 1.00 0.00 O ATOM 97 CB ARG A 8 7.770 2.180 -1.145 1.00 0.00 C ATOM 98 CG ARG A 8 6.407 2.714 -1.548 1.00 0.00 C ATOM 99 CD ARG A 8 5.763 3.494 -0.422 1.00 0.00 C ATOM 100 NE ARG A 8 5.540 2.657 0.759 1.00 0.00 N ATOM 101 CZ ARG A 8 4.765 2.957 1.797 1.00 0.00 C ATOM 102 NH1 ARG A 8 4.082 4.109 1.828 1.00 0.00 N ATOM 103 NH2 ARG A 8 4.667 2.092 2.799 1.00 0.00 N ATOM 0 H ARG A 8 7.670 -0.591 -1.637 1.00 0.00 H new ATOM 0 HA ARG A 8 8.493 1.828 -3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.670 1.631 -0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.434 3.022 -0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.510 3.355 -2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.760 1.885 -1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.398 4.339 -0.155 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.812 3.905 -0.761 1.00 0.00 H new ATOM 0 HE ARG A 8 6.025 1.760 0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.154 4.765 1.051 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.490 4.330 2.629 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.182 1.212 2.765 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.077 2.307 3.603 1.00 0.00 H new ATOM 117 N ARG A 9 10.821 1.192 -2.506 1.00 0.00 N ATOM 118 CA ARG A 9 12.233 0.846 -2.215 1.00 0.00 C ATOM 119 C ARG A 9 12.479 -0.655 -2.299 1.00 0.00 C ATOM 120 O ARG A 9 13.526 -1.151 -1.879 1.00 0.00 O ATOM 121 CB ARG A 9 12.688 1.374 -0.845 1.00 0.00 C ATOM 122 CG ARG A 9 12.861 2.877 -0.766 1.00 0.00 C ATOM 123 CD ARG A 9 14.023 3.344 -1.631 1.00 0.00 C ATOM 124 NE ARG A 9 15.292 2.710 -1.233 1.00 0.00 N ATOM 125 CZ ARG A 9 16.492 2.984 -1.767 1.00 0.00 C ATOM 126 NH1 ARG A 9 16.616 3.925 -2.699 1.00 0.00 N ATOM 127 NH2 ARG A 9 17.561 2.316 -1.357 1.00 0.00 N ATOM 0 H ARG A 9 10.703 1.720 -3.371 1.00 0.00 H new ATOM 0 HA ARG A 9 12.828 1.337 -2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.961 1.067 -0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.634 0.900 -0.585 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.943 3.369 -1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.033 3.172 0.269 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.814 3.114 -2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.119 4.427 -1.556 1.00 0.00 H new ATOM 0 HE ARG A 9 15.255 2.008 -0.494 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.796 4.444 -3.012 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.532 4.128 -3.100 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.469 1.598 -0.639 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.476 2.520 -1.760 1.00 0.00 H new ATOM 141 N GLY A 10 11.537 -1.360 -2.865 1.00 0.00 N ATOM 142 CA GLY A 10 11.622 -2.796 -2.945 1.00 0.00 C ATOM 143 C GLY A 10 10.759 -3.445 -1.892 1.00 0.00 C ATOM 144 O GLY A 10 10.447 -4.632 -1.974 1.00 0.00 O ATOM 0 H GLY A 10 10.695 -0.961 -3.281 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.308 -3.128 -3.934 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.658 -3.111 -2.817 1.00 0.00 H new ATOM 148 N ASP A 11 10.362 -2.654 -0.913 1.00 0.00 N ATOM 149 CA ASP A 11 9.512 -3.113 0.171 1.00 0.00 C ATOM 150 C ASP A 11 8.084 -3.076 -0.288 1.00 0.00 C ATOM 151 O ASP A 11 7.491 -1.986 -0.473 1.00 0.00 O ATOM 152 CB ASP A 11 9.712 -2.236 1.424 1.00 0.00 C ATOM 153 CG ASP A 11 8.736 -2.530 2.559 1.00 0.00 C ATOM 154 OD1 ASP A 11 8.859 -3.573 3.240 1.00 0.00 O ATOM 155 OD2 ASP A 11 7.867 -1.687 2.840 1.00 0.00 O ATOM 0 H ASP A 11 10.621 -1.670 -0.846 1.00 0.00 H new ATOM 0 HA ASP A 11 9.778 -4.135 0.441 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.729 -2.373 1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.615 -1.188 1.139 1.00 0.00 H new ATOM 160 N CYS A 12 7.539 -4.227 -0.553 1.00 0.00 N ATOM 161 CA CYS A 12 6.187 -4.300 -0.999 1.00 0.00 C ATOM 162 C CYS A 12 5.249 -4.365 0.145 1.00 0.00 C ATOM 163 O CYS A 12 5.481 -5.069 1.138 1.00 0.00 O ATOM 164 CB CYS A 12 5.955 -5.417 -1.988 1.00 0.00 C ATOM 165 SG CYS A 12 7.026 -5.311 -3.472 1.00 0.00 S ATOM 0 H CYS A 12 8.013 -5.126 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 12 5.984 -3.377 -1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.127 -6.372 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.911 -5.404 -2.301 1.00 0.00 H new ATOM 170 N ARG A 13 4.232 -3.591 0.043 1.00 0.00 N ATOM 171 CA ARG A 13 3.243 -3.504 1.078 1.00 0.00 C ATOM 172 C ARG A 13 1.884 -3.336 0.445 1.00 0.00 C ATOM 173 O ARG A 13 1.764 -2.754 -0.631 1.00 0.00 O ATOM 174 CB ARG A 13 3.568 -2.326 1.984 1.00 0.00 C ATOM 175 CG ARG A 13 2.801 -2.307 3.291 1.00 0.00 C ATOM 176 CD ARG A 13 3.317 -1.214 4.187 1.00 0.00 C ATOM 177 NE ARG A 13 4.772 -1.333 4.388 1.00 0.00 N ATOM 178 CZ ARG A 13 5.520 -0.503 5.105 1.00 0.00 C ATOM 179 NH1 ARG A 13 4.954 0.432 5.855 1.00 0.00 N ATOM 180 NH2 ARG A 13 6.830 -0.616 5.068 1.00 0.00 N ATOM 0 H ARG A 13 4.052 -2.992 -0.762 1.00 0.00 H new ATOM 0 HA ARG A 13 3.240 -4.413 1.679 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.635 -2.337 2.204 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.363 -1.402 1.444 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.740 -2.154 3.095 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.897 -3.271 3.790 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.086 -0.242 3.750 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.809 -1.260 5.150 1.00 0.00 H new ATOM 0 HE ARG A 13 5.244 -2.118 3.939 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.938 0.517 5.884 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.535 1.066 6.403 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.264 -1.337 4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.412 0.018 5.616 1.00 0.00 H new ATOM 194 N CYS A 14 0.878 -3.848 1.068 1.00 0.00 N ATOM 195 CA CYS A 14 -0.420 -3.755 0.506 1.00 0.00 C ATOM 196 C CYS A 14 -1.305 -2.821 1.297 1.00 0.00 C ATOM 197 O CYS A 14 -1.492 -2.971 2.510 1.00 0.00 O ATOM 198 CB CYS A 14 -1.041 -5.131 0.291 1.00 0.00 C ATOM 199 SG CYS A 14 -0.003 -6.246 -0.734 1.00 0.00 S ATOM 0 H CYS A 14 0.931 -4.333 1.964 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.322 -3.311 -0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.216 -5.598 1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.014 -5.012 -0.186 1.00 0.00 H new ATOM 204 N ILE A 15 -1.846 -1.875 0.600 1.00 0.00 N ATOM 205 CA ILE A 15 -2.664 -0.857 1.157 1.00 0.00 C ATOM 206 C ILE A 15 -4.107 -1.204 0.854 1.00 0.00 C ATOM 207 O ILE A 15 -4.498 -1.316 -0.310 1.00 0.00 O ATOM 208 CB ILE A 15 -2.302 0.519 0.522 1.00 0.00 C ATOM 209 CG1 ILE A 15 -0.821 0.866 0.797 1.00 0.00 C ATOM 210 CG2 ILE A 15 -3.222 1.616 1.041 1.00 0.00 C ATOM 211 CD1 ILE A 15 -0.346 2.156 0.150 1.00 0.00 C ATOM 0 H ILE A 15 -1.723 -1.791 -0.409 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.509 -0.789 2.234 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.444 0.447 -0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.672 0.938 1.874 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.197 0.045 0.443 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.949 2.567 0.583 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.255 1.375 0.788 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.122 1.693 2.124 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.703 2.321 0.395 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.459 2.084 -0.932 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.941 2.990 0.522 1.00 0.00 H new ATOM 223 N CYS A 16 -4.868 -1.443 1.870 1.00 0.00 N ATOM 224 CA CYS A 16 -6.245 -1.761 1.684 1.00 0.00 C ATOM 225 C CYS A 16 -7.078 -0.535 1.881 1.00 0.00 C ATOM 226 O CYS A 16 -6.984 0.137 2.910 1.00 0.00 O ATOM 227 CB CYS A 16 -6.693 -2.907 2.596 1.00 0.00 C ATOM 228 SG CYS A 16 -5.745 -4.463 2.355 1.00 0.00 S ATOM 0 H CYS A 16 -4.558 -1.424 2.842 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.384 -2.112 0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.596 -2.591 3.635 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.750 -3.106 2.421 1.00 0.00 H new ATOM 233 N THR A 17 -7.814 -0.185 0.867 1.00 0.00 N ATOM 234 CA THR A 17 -8.676 0.964 0.905 1.00 0.00 C ATOM 235 C THR A 17 -9.874 0.674 0.000 1.00 0.00 C ATOM 236 O THR A 17 -9.730 -0.060 -0.972 1.00 0.00 O ATOM 237 CB THR A 17 -7.914 2.231 0.427 1.00 0.00 C ATOM 238 OG1 THR A 17 -6.687 2.335 1.173 1.00 0.00 O ATOM 239 CG2 THR A 17 -8.736 3.493 0.673 1.00 0.00 C ATOM 0 H THR A 17 -7.834 -0.692 -0.018 1.00 0.00 H new ATOM 0 HA THR A 17 -9.014 1.155 1.924 1.00 0.00 H new ATOM 0 HB THR A 17 -7.722 2.140 -0.642 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.193 3.130 0.882 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.178 4.364 0.329 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.677 3.426 0.127 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.941 3.592 1.739 1.00 0.00 H new