USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 7.049 14.732 0.607 1.00 0.00 N ATOM 10 CA CYS A 2 6.955 14.257 -0.800 1.00 0.00 C ATOM 11 C CYS A 2 8.191 13.380 -1.214 1.00 0.00 C ATOM 12 O CYS A 2 8.159 12.166 -0.981 1.00 0.00 O ATOM 13 CB CYS A 2 6.652 15.515 -1.646 1.00 0.00 C ATOM 14 SG CYS A 2 6.333 15.027 -3.351 1.00 0.00 S ATOM 0 HA CYS A 2 6.146 13.546 -0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.788 16.041 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.494 16.206 -1.605 1.00 0.00 H new ATOM 19 N CYS A 3 9.292 13.957 -1.724 1.00 0.00 N ATOM 20 CA CYS A 3 10.618 13.286 -1.730 1.00 0.00 C ATOM 21 C CYS A 3 11.457 13.694 -0.476 1.00 0.00 C ATOM 22 O CYS A 3 11.632 12.853 0.409 1.00 0.00 O ATOM 23 CB CYS A 3 11.294 13.529 -3.095 1.00 0.00 C ATOM 24 SG CYS A 3 12.871 12.658 -3.121 1.00 0.00 S ATOM 0 H CYS A 3 9.297 14.888 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 3 10.515 12.205 -1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.653 13.175 -3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.449 14.596 -3.256 1.00 0.00 H new ATOM 29 N SER A 4 11.965 14.947 -0.374 1.00 0.00 N ATOM 30 CA SER A 4 12.813 15.435 0.767 1.00 0.00 C ATOM 31 C SER A 4 13.926 14.441 1.262 1.00 0.00 C ATOM 32 O SER A 4 13.751 13.723 2.249 1.00 0.00 O ATOM 33 CB SER A 4 11.882 15.983 1.876 1.00 0.00 C ATOM 34 OG SER A 4 12.627 16.514 2.973 1.00 0.00 O ATOM 0 H SER A 4 11.802 15.662 -1.083 1.00 0.00 H new ATOM 0 HA SER A 4 13.433 16.252 0.398 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.240 16.760 1.462 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.229 15.185 2.231 1.00 0.00 H new ATOM 0 HG SER A 4 12.009 16.853 3.654 1.00 0.00 H new ATOM 40 N ASP A 5 15.001 14.298 0.479 1.00 0.00 N ATOM 41 CA ASP A 5 15.873 13.085 0.483 1.00 0.00 C ATOM 42 C ASP A 5 17.323 13.432 -0.031 1.00 0.00 C ATOM 43 O ASP A 5 17.453 14.345 -0.856 1.00 0.00 O ATOM 44 CB ASP A 5 15.173 12.043 -0.447 1.00 0.00 C ATOM 45 CG ASP A 5 15.677 10.605 -0.329 1.00 0.00 C ATOM 46 OD1 ASP A 5 16.700 10.203 -0.878 1.00 0.00 O ATOM 47 OD2 ASP A 5 14.882 9.828 0.459 1.00 0.00 O ATOM 0 H ASP A 5 15.304 15.013 -0.182 1.00 0.00 H new ATOM 0 HA ASP A 5 15.995 12.687 1.490 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.104 12.053 -0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.294 12.367 -1.481 1.00 0.00 H new ATOM 53 N PRO A 6 18.436 12.726 0.327 1.00 0.00 N ATOM 54 CA PRO A 6 19.754 12.860 -0.376 1.00 0.00 C ATOM 55 C PRO A 6 19.791 12.915 -1.946 1.00 0.00 C ATOM 56 O PRO A 6 20.408 13.824 -2.511 1.00 0.00 O ATOM 57 CB PRO A 6 20.545 11.687 0.230 1.00 0.00 C ATOM 58 CG PRO A 6 19.966 11.522 1.634 1.00 0.00 C ATOM 59 CD PRO A 6 18.475 11.777 1.460 1.00 0.00 C ATOM 0 HA PRO A 6 20.169 13.854 -0.210 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.422 10.778 -0.360 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.613 11.903 0.264 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.155 10.523 2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.411 12.230 2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.931 10.859 1.238 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.029 12.202 2.359 1.00 0.00 H new ATOM 67 N ARG A 7 19.057 12.027 -2.640 1.00 0.00 N ATOM 68 CA ARG A 7 18.801 12.145 -4.110 1.00 0.00 C ATOM 69 C ARG A 7 17.967 13.369 -4.647 1.00 0.00 C ATOM 70 O ARG A 7 18.060 13.683 -5.835 1.00 0.00 O ATOM 71 CB ARG A 7 18.240 10.790 -4.621 1.00 0.00 C ATOM 72 CG ARG A 7 16.765 10.449 -4.307 1.00 0.00 C ATOM 73 CD ARG A 7 16.363 9.055 -4.815 1.00 0.00 C ATOM 74 NE ARG A 7 14.904 8.854 -4.600 1.00 0.00 N ATOM 75 CZ ARG A 7 14.341 8.270 -3.542 1.00 0.00 C ATOM 76 NH1 ARG A 7 14.999 7.759 -2.547 1.00 0.00 N ATOM 77 NH2 ARG A 7 13.057 8.213 -3.501 1.00 0.00 N ATOM 0 H ARG A 7 18.622 11.209 -2.213 1.00 0.00 H new ATOM 0 HA ARG A 7 19.777 12.382 -4.534 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.365 10.764 -5.703 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.861 9.995 -4.209 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.605 10.500 -3.230 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.117 11.199 -4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.603 8.958 -5.874 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.929 8.286 -4.289 1.00 0.00 H new ATOM 0 HE ARG A 7 14.277 9.194 -5.329 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.019 7.789 -2.541 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.497 7.328 -1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.504 8.607 -4.262 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.591 7.774 -2.707 1.00 0.00 H new ATOM 90 N CYS A 8 17.139 14.022 -3.816 1.00 0.00 N ATOM 91 CA CYS A 8 16.319 15.192 -4.214 1.00 0.00 C ATOM 92 C CYS A 8 16.943 16.548 -3.743 1.00 0.00 C ATOM 93 O CYS A 8 17.100 16.794 -2.543 1.00 0.00 O ATOM 94 CB CYS A 8 14.923 14.950 -3.599 1.00 0.00 C ATOM 95 SG CYS A 8 14.113 13.551 -4.405 1.00 0.00 S ATOM 0 H CYS A 8 17.014 13.755 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 8 16.265 15.281 -5.299 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.018 14.757 -2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.311 15.845 -3.708 1.00 0.00 H new ATOM 100 N ALA A 9 17.280 17.442 -4.681 1.00 0.00 N ATOM 101 CA ALA A 9 17.580 18.870 -4.379 1.00 0.00 C ATOM 102 C ALA A 9 16.367 19.785 -4.742 1.00 0.00 C ATOM 103 O ALA A 9 15.631 20.190 -3.840 1.00 0.00 O ATOM 104 CB ALA A 9 18.909 19.230 -5.063 1.00 0.00 C ATOM 0 H ALA A 9 17.356 17.209 -5.671 1.00 0.00 H new ATOM 0 HA ALA A 9 17.718 19.038 -3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.153 20.272 -4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.702 18.589 -4.678 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.815 19.084 -6.139 1.00 0.00 H new ATOM 110 N TRP A 10 16.089 20.050 -6.032 1.00 0.00 N ATOM 111 CA TRP A 10 14.822 20.707 -6.463 1.00 0.00 C ATOM 112 C TRP A 10 13.912 19.716 -7.267 1.00 0.00 C ATOM 113 O TRP A 10 13.719 19.857 -8.476 1.00 0.00 O ATOM 114 CB TRP A 10 15.227 22.013 -7.204 1.00 0.00 C ATOM 115 CG TRP A 10 14.083 23.016 -7.316 1.00 0.00 C ATOM 116 CD1 TRP A 10 13.301 23.281 -8.458 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.540 23.775 -6.297 1.00 0.00 C ATOM 118 NE1 TRP A 10 12.278 24.208 -8.173 1.00 0.00 N ATOM 119 CE2 TRP A 10 12.448 24.498 -6.829 1.00 0.00 C ATOM 120 CE3 TRP A 10 13.830 23.823 -4.908 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.638 25.276 -5.980 1.00 0.00 C ATOM 122 CZ3 TRP A 10 13.007 24.594 -4.087 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.929 25.316 -4.616 1.00 0.00 C ATOM 0 H TRP A 10 16.719 19.822 -6.801 1.00 0.00 H new ATOM 0 HA TRP A 10 14.187 20.987 -5.623 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.061 22.479 -6.678 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.581 21.762 -8.204 1.00 0.00 H new ATOM 0 HD1 TRP A 10 13.464 22.832 -9.426 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.574 24.580 -8.810 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.666 23.277 -4.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.804 25.834 -6.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.204 24.635 -3.026 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.314 25.912 -3.958 1.00 0.00 H new ATOM 134 N ARG A 11 13.369 18.694 -6.584 1.00 0.00 N ATOM 135 CA ARG A 11 12.660 17.552 -7.226 1.00 0.00 C ATOM 136 C ARG A 11 11.221 17.334 -6.645 1.00 0.00 C ATOM 137 O ARG A 11 10.264 17.400 -7.421 1.00 0.00 O ATOM 138 CB ARG A 11 13.623 16.335 -7.176 1.00 0.00 C ATOM 139 CG ARG A 11 13.089 15.068 -7.879 1.00 0.00 C ATOM 140 CD ARG A 11 14.140 13.952 -7.956 1.00 0.00 C ATOM 141 NE ARG A 11 13.464 12.696 -8.379 1.00 0.00 N ATOM 142 CZ ARG A 11 13.794 11.470 -7.988 1.00 0.00 C ATOM 143 NH1 ARG A 11 14.794 11.195 -7.213 1.00 0.00 N ATOM 144 NH2 ARG A 11 13.071 10.491 -8.402 1.00 0.00 N ATOM 0 H ARG A 11 13.405 18.628 -5.567 1.00 0.00 H new ATOM 0 HA ARG A 11 12.436 17.748 -8.275 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.570 16.618 -7.635 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.833 16.096 -6.133 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.213 14.701 -7.344 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.763 15.326 -8.887 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.924 14.218 -8.665 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.620 13.816 -6.987 1.00 0.00 H new ATOM 0 HE ARG A 11 12.679 12.784 -9.025 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.388 11.946 -6.861 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.988 10.228 -6.954 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.273 10.669 -9.011 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.296 9.537 -8.121 1.00 0.00 H new ATOM 157 N CYS A 12 11.027 17.077 -5.332 1.00 0.00 N ATOM 158 CA CYS A 12 9.683 17.196 -4.697 1.00 0.00 C ATOM 159 C CYS A 12 9.780 17.469 -3.167 1.00 0.00 C ATOM 160 O CYS A 12 10.402 16.768 -2.368 1.00 0.00 O ATOM 161 CB CYS A 12 8.807 15.961 -5.004 1.00 0.00 C ATOM 162 SG CYS A 12 7.093 16.366 -4.621 1.00 0.00 S ATOM 163 OXT CYS A 12 9.066 18.569 -2.788 1.00 0.00 O ATOM 0 H CYS A 12 11.769 16.789 -4.694 1.00 0.00 H new ATOM 0 HA CYS A 12 9.194 18.064 -5.139 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.904 15.679 -6.052 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.136 15.107 -4.412 1.00 0.00 H new