USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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= 0.1 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.645 5.627 2.885 1.00 0.00 N ATOM 11 CA CYS A 2 8.366 6.728 2.241 1.00 0.00 C ATOM 12 C CYS A 2 8.190 6.792 0.722 1.00 0.00 C ATOM 13 O CYS A 2 7.964 7.873 0.194 1.00 0.00 O ATOM 14 CB CYS A 2 9.839 6.798 2.679 1.00 0.00 C ATOM 15 SG CYS A 2 10.164 8.006 3.990 1.00 0.00 S ATOM 0 HA CYS A 2 7.887 7.636 2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.152 5.812 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.453 7.044 1.813 1.00 0.00 H new ATOM 20 N CYS A 3 8.167 5.662 0.021 1.00 0.00 N ATOM 21 CA CYS A 3 7.713 5.604 -1.371 1.00 0.00 C ATOM 22 C CYS A 3 6.246 6.037 -1.447 1.00 0.00 C ATOM 23 O CYS A 3 5.819 6.729 -2.378 1.00 0.00 O ATOM 24 CB CYS A 3 7.853 4.176 -1.900 1.00 0.00 C ATOM 25 SG CYS A 3 9.538 3.522 -1.901 1.00 0.00 S ATOM 0 H CYS A 3 8.461 4.761 0.398 1.00 0.00 H new ATOM 0 HA CYS A 3 8.322 6.274 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.225 3.519 -1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.466 4.143 -2.918 1.00 0.00 H new ATOM 30 N SER A 4 5.477 5.634 -0.440 1.00 0.00 N ATOM 31 CA SER A 4 4.077 5.915 -0.232 1.00 0.00 C ATOM 32 C SER A 4 3.848 7.241 0.506 1.00 0.00 C ATOM 33 O SER A 4 2.752 7.483 1.017 1.00 0.00 O ATOM 34 CB SER A 4 3.518 4.700 0.512 1.00 0.00 C ATOM 35 OG SER A 4 4.344 4.279 1.588 1.00 0.00 O ATOM 0 H SER A 4 5.857 5.055 0.309 1.00 0.00 H new ATOM 0 HA SER A 4 3.553 6.058 -1.177 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.526 4.940 0.895 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.397 3.875 -0.190 1.00 0.00 H new ATOM 0 HG SER A 4 3.938 3.503 2.027 1.00 0.00 H new ATOM 41 N ASP A 5 4.863 8.102 0.595 1.00 0.00 N ATOM 42 CA ASP A 5 4.771 9.423 1.198 1.00 0.00 C ATOM 43 C ASP A 5 5.260 10.418 0.148 1.00 0.00 C ATOM 44 O ASP A 5 6.432 10.364 -0.238 1.00 0.00 O ATOM 45 CB ASP A 5 5.611 9.481 2.475 1.00 0.00 C ATOM 46 CG ASP A 5 5.505 10.821 3.203 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.373 11.889 2.565 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.558 10.796 4.451 1.00 0.00 O ATOM 0 H ASP A 5 5.795 7.889 0.239 1.00 0.00 H new ATOM 0 HA ASP A 5 3.749 9.662 1.491 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.295 8.683 3.147 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.655 9.292 2.225 1.00 0.00 H new ATOM 53 N PRO A 6 4.407 11.319 -0.361 1.00 0.00 N ATOM 54 CA PRO A 6 4.789 12.199 -1.455 1.00 0.00 C ATOM 55 C PRO A 6 5.914 13.164 -1.074 1.00 0.00 C ATOM 56 O PRO A 6 6.510 13.773 -1.967 1.00 0.00 O ATOM 57 CB PRO A 6 3.509 12.937 -1.841 1.00 0.00 C ATOM 58 CG PRO A 6 2.689 12.936 -0.556 1.00 0.00 C ATOM 59 CD PRO A 6 3.046 11.594 0.074 1.00 0.00 C ATOM 0 HA PRO A 6 5.197 11.630 -2.291 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.719 13.951 -2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.984 12.431 -2.651 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.954 13.770 0.093 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.621 13.016 -0.758 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.982 11.640 1.161 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.362 10.811 -0.253 1.00 0.00 H new ATOM 67 N ARG A 7 6.227 13.325 0.218 1.00 0.00 N ATOM 68 CA ARG A 7 7.330 14.153 0.687 1.00 0.00 C ATOM 69 C ARG A 7 8.662 13.422 0.706 1.00 0.00 C ATOM 70 O ARG A 7 9.710 14.063 0.763 1.00 0.00 O ATOM 71 CB ARG A 7 6.976 14.666 2.092 1.00 0.00 C ATOM 72 CG ARG A 7 7.664 15.987 2.448 1.00 0.00 C ATOM 73 CD ARG A 7 6.895 17.188 1.892 1.00 0.00 C ATOM 74 NE ARG A 7 5.715 17.487 2.719 1.00 0.00 N ATOM 75 CZ ARG A 7 4.433 17.573 2.348 1.00 0.00 C ATOM 76 NH1 ARG A 7 4.029 17.325 1.107 1.00 0.00 N ATOM 77 NH2 ARG A 7 3.551 17.920 3.271 1.00 0.00 N ATOM 0 H ARG A 7 5.710 12.874 0.973 1.00 0.00 H new ATOM 0 HA ARG A 7 7.458 14.980 -0.012 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.896 14.797 2.162 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.253 13.911 2.827 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.745 16.076 3.531 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.679 15.988 2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.549 18.059 1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.583 16.982 0.868 1.00 0.00 H new ATOM 0 HE ARG A 7 5.900 17.651 3.709 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.707 17.057 0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.041 17.403 0.867 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.859 18.111 4.225 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.563 17.997 3.029 1.00 0.00 H new ATOM 91 N CYS A 8 8.617 12.102 0.663 1.00 0.00 N ATOM 92 CA CYS A 8 9.737 11.220 0.977 1.00 0.00 C ATOM 93 C CYS A 8 10.060 10.264 -0.171 1.00 0.00 C ATOM 94 O CYS A 8 11.038 9.532 -0.085 1.00 0.00 O ATOM 95 CB CYS A 8 9.440 10.430 2.258 1.00 0.00 C ATOM 96 SG CYS A 8 10.892 9.616 2.980 1.00 0.00 S ATOM 0 H CYS A 8 7.773 11.593 0.400 1.00 0.00 H new ATOM 0 HA CYS A 8 10.615 11.848 1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.011 11.106 2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.685 9.675 2.040 1.00 0.00 H new ATOM 101 N ALA A 9 9.304 10.264 -1.269 1.00 0.00 N ATOM 102 CA ALA A 9 9.502 9.334 -2.379 1.00 0.00 C ATOM 103 C ALA A 9 10.826 9.528 -3.152 1.00 0.00 C ATOM 104 O ALA A 9 10.986 8.922 -4.211 1.00 0.00 O ATOM 105 CB ALA A 9 8.293 9.436 -3.316 1.00 0.00 C ATOM 0 H ALA A 9 8.532 10.914 -1.413 1.00 0.00 H new ATOM 0 HA ALA A 9 9.583 8.334 -1.954 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.422 8.749 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.386 9.177 -2.769 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.210 10.455 -3.694 1.00 0.00 H new ATOM 111 N TRP A 10 11.749 10.380 -2.690 1.00 0.00 N ATOM 112 CA TRP A 10 12.958 10.795 -3.377 1.00 0.00 C ATOM 113 C TRP A 10 13.827 9.602 -3.757 1.00 0.00 C ATOM 114 O TRP A 10 13.906 9.271 -4.944 1.00 0.00 O ATOM 115 CB TRP A 10 13.707 11.820 -2.508 1.00 0.00 C ATOM 116 CG TRP A 10 13.484 13.251 -2.882 1.00 0.00 C ATOM 117 CD1 TRP A 10 12.297 13.818 -3.189 1.00 0.00 C ATOM 118 CD2 TRP A 10 14.479 14.310 -3.014 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.500 15.130 -3.564 1.00 0.00 N ATOM 120 CE2 TRP A 10 13.825 15.498 -3.449 1.00 0.00 C ATOM 121 CE3 TRP A 10 15.871 14.383 -2.810 1.00 0.00 C ATOM 122 CZ2 TRP A 10 14.523 16.695 -3.674 1.00 0.00 C ATOM 123 CZ3 TRP A 10 16.583 15.579 -3.013 1.00 0.00 C ATOM 124 CH2 TRP A 10 15.909 16.734 -3.443 1.00 0.00 C ATOM 0 H TRP A 10 11.658 10.818 -1.773 1.00 0.00 H new ATOM 0 HA TRP A 10 12.691 11.275 -4.318 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.407 11.681 -1.469 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.775 11.608 -2.563 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.339 13.322 -3.147 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.760 15.753 -3.887 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.404 13.500 -2.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 14.002 17.575 -4.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.648 15.609 -2.838 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.456 17.653 -3.596 1.00 0.00 H new ATOM 135 N GLU A 11 14.492 8.967 -2.790 1.00 0.00 N ATOM 136 CA GLU A 11 15.320 7.809 -3.066 1.00 0.00 C ATOM 137 C GLU A 11 14.469 6.550 -3.143 1.00 0.00 C ATOM 138 O GLU A 11 14.554 5.783 -4.103 1.00 0.00 O ATOM 139 CB GLU A 11 16.563 7.729 -2.162 1.00 0.00 C ATOM 140 CG GLU A 11 16.474 8.131 -0.686 1.00 0.00 C ATOM 141 CD GLU A 11 16.280 9.633 -0.447 1.00 0.00 C ATOM 142 OE1 GLU A 11 17.145 10.431 -0.870 1.00 0.00 O ATOM 143 OE2 GLU A 11 15.284 10.007 0.221 1.00 0.00 O ATOM 0 H GLU A 11 14.468 9.242 -1.808 1.00 0.00 H new ATOM 0 HA GLU A 11 15.760 7.919 -4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.920 6.700 -2.195 1.00 0.00 H new ATOM 0 HB3 GLU A 11 17.335 8.349 -2.619 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.646 7.593 -0.225 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.384 7.810 -0.179 1.00 0.00 H new ATOM 150 N CYS A 12 13.518 6.476 -2.231 1.00 0.00 N ATOM 151 CA CYS A 12 12.449 5.509 -2.020 1.00 0.00 C ATOM 152 C CYS A 12 12.956 4.067 -1.883 1.00 0.00 C ATOM 153 O CYS A 12 12.649 3.400 -0.900 1.00 0.00 O ATOM 154 CB CYS A 12 11.355 5.727 -3.080 1.00 0.00 C ATOM 155 SG CYS A 12 10.367 4.297 -3.592 1.00 0.00 S ATOM 0 H CYS A 12 13.470 7.200 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 12 11.988 5.684 -1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.671 6.487 -2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.830 6.140 -3.970 1.00 0.00 H new