USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 14 SER OG : rot 180:sc= -0.268 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.416 0.308 -3.369 1.00 0.00 N ATOM 11 CA PHE A 12 3.773 -0.096 -2.991 1.00 0.00 C ATOM 12 C PHE A 12 4.699 1.107 -2.864 1.00 0.00 C ATOM 13 O PHE A 12 4.278 2.250 -3.046 1.00 0.00 O ATOM 14 CB PHE A 12 4.350 -1.122 -3.983 1.00 0.00 C ATOM 15 CG PHE A 12 3.745 -2.495 -3.850 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.478 -2.770 -4.343 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.448 -3.514 -3.228 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.927 -4.028 -4.217 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.902 -4.775 -3.100 1.00 0.00 C ATOM 20 CZ PHE A 12 2.639 -5.032 -3.594 1.00 0.00 C ATOM 0 HA PHE A 12 3.705 -0.572 -2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.192 -0.761 -4.999 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.427 -1.193 -3.834 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.915 -1.989 -4.832 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.436 -3.319 -2.838 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.939 -4.227 -4.606 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.462 -5.560 -2.614 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.209 -6.017 -3.493 1.00 0.00 H new ATOM 30 N ARG A 13 5.953 0.843 -2.532 1.00 0.00 N ATOM 31 CA ARG A 13 6.946 1.903 -2.374 1.00 0.00 C ATOM 32 C ARG A 13 7.571 2.264 -3.710 1.00 0.00 C ATOM 33 O ARG A 13 7.799 1.394 -4.557 1.00 0.00 O ATOM 34 CB ARG A 13 8.041 1.489 -1.380 1.00 0.00 C ATOM 35 CG ARG A 13 7.522 1.218 0.025 1.00 0.00 C ATOM 36 CD ARG A 13 8.596 0.619 0.925 1.00 0.00 C ATOM 37 NE ARG A 13 9.689 1.555 1.219 1.00 0.00 N ATOM 38 CZ ARG A 13 10.885 1.185 1.691 1.00 0.00 C ATOM 39 NH1 ARG A 13 11.149 -0.100 1.914 1.00 0.00 N ATOM 40 NH2 ARG A 13 11.814 2.099 1.937 1.00 0.00 N ATOM 0 H ARG A 13 6.311 -0.097 -2.366 1.00 0.00 H new ATOM 0 HA ARG A 13 6.431 2.779 -1.980 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.538 0.594 -1.753 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.794 2.276 -1.334 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.159 2.148 0.463 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.672 0.538 -0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.139 0.297 1.861 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.006 -0.271 0.448 1.00 0.00 H new ATOM 0 HE ARG A 13 9.526 2.548 1.053 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.438 -0.807 1.725 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.062 -0.378 2.274 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.617 3.085 1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.725 1.816 2.297 1.00 0.00 H new ATOM 54 N SER A 14 7.848 3.538 -3.890 1.00 0.00 N ATOM 55 CA SER A 14 8.443 4.032 -5.114 1.00 0.00 C ATOM 56 C SER A 14 9.941 3.710 -5.131 1.00 0.00 C ATOM 57 O SER A 14 10.602 3.771 -4.090 1.00 0.00 O ATOM 58 CB SER A 14 8.218 5.547 -5.214 1.00 0.00 C ATOM 59 OG SER A 14 8.659 6.064 -6.457 1.00 0.00 O ATOM 0 H SER A 14 7.667 4.260 -3.193 1.00 0.00 H new ATOM 0 HA SER A 14 7.975 3.547 -5.971 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.158 5.766 -5.085 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.748 6.047 -4.404 1.00 0.00 H new ATOM 0 HG SER A 14 8.498 7.030 -6.485 1.00 0.00 H new ATOM 65 N PRO A 15 10.500 3.350 -6.302 1.00 0.00 N ATOM 66 CA PRO A 15 9.761 3.244 -7.556 1.00 0.00 C ATOM 67 C PRO A 15 9.059 1.887 -7.700 1.00 0.00 C ATOM 68 O PRO A 15 9.678 0.833 -7.524 1.00 0.00 O ATOM 69 CB PRO A 15 10.854 3.388 -8.635 1.00 0.00 C ATOM 70 CG PRO A 15 12.154 3.525 -7.892 1.00 0.00 C ATOM 71 CD PRO A 15 11.903 3.037 -6.497 1.00 0.00 C ATOM 0 HA PRO A 15 8.972 3.993 -7.625 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.870 2.519 -9.293 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.670 4.260 -9.263 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.938 2.940 -8.372 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.489 4.562 -7.885 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.098 1.969 -6.400 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.537 3.544 -5.770 1.00 0.00 H new ATOM 79 N CYS A 16 7.783 1.915 -8.026 1.00 0.00 N ATOM 80 CA CYS A 16 7.011 0.699 -8.185 1.00 0.00 C ATOM 81 C CYS A 16 6.518 0.559 -9.651 1.00 0.00 C ATOM 82 O CYS A 16 5.755 1.406 -10.132 1.00 0.00 O ATOM 83 CB CYS A 16 5.820 0.742 -7.219 1.00 0.00 C ATOM 84 SG CYS A 16 5.198 2.435 -6.895 1.00 0.00 S ATOM 0 H CYS A 16 7.255 2.773 -8.187 1.00 0.00 H new ATOM 0 HA CYS A 16 7.635 -0.165 -7.957 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.010 0.138 -7.628 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.113 0.285 -6.274 1.00 0.00 H new ATOM 89 N ALA A 17 6.954 -0.498 -10.365 1.00 0.00 N ATOM 90 CA ALA A 17 6.562 -0.687 -11.746 1.00 0.00 C ATOM 91 C ALA A 17 6.100 -2.124 -11.998 1.00 0.00 C ATOM 92 O ALA A 17 6.589 -3.061 -11.362 1.00 0.00 O ATOM 93 CB ALA A 17 7.716 -0.326 -12.670 1.00 0.00 C ATOM 0 H ALA A 17 7.573 -1.221 -9.997 1.00 0.00 H new ATOM 0 HA ALA A 17 5.721 -0.026 -11.956 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.411 -0.471 -13.706 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.993 0.717 -12.516 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.572 -0.965 -12.450 1.00 0.00 H new ATOM 99 N PRO A 18 5.132 -2.313 -12.913 1.00 0.00 N ATOM 100 CA PRO A 18 4.483 -1.220 -13.614 1.00 0.00 C ATOM 101 C PRO A 18 3.290 -0.691 -12.827 1.00 0.00 C ATOM 102 O PRO A 18 2.775 0.392 -13.103 1.00 0.00 O ATOM 103 CB PRO A 18 4.010 -1.862 -14.935 1.00 0.00 C ATOM 104 CG PRO A 18 4.271 -3.339 -14.804 1.00 0.00 C ATOM 105 CD PRO A 18 4.626 -3.604 -13.364 1.00 0.00 C ATOM 0 HA PRO A 18 5.148 -0.369 -13.762 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.951 -1.668 -15.104 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.550 -1.446 -15.785 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.391 -3.912 -15.095 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.083 -3.646 -15.463 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.759 -3.923 -12.786 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.377 -4.388 -13.270 1.00 0.00 H new ATOM 113 N PHE A 19 2.861 -1.463 -11.840 1.00 0.00 N ATOM 114 CA PHE A 19 1.730 -1.095 -11.014 1.00 0.00 C ATOM 115 C PHE A 19 2.214 -0.842 -9.605 1.00 0.00 C ATOM 116 O PHE A 19 3.232 -1.401 -9.185 1.00 0.00 O ATOM 117 CB PHE A 19 0.677 -2.213 -11.013 1.00 0.00 C ATOM 118 CG PHE A 19 0.539 -2.913 -12.338 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.746 -4.278 -12.432 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.226 -2.204 -13.489 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.645 -4.925 -13.644 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.122 -2.847 -14.705 1.00 0.00 C ATOM 123 CZ PHE A 19 0.335 -4.209 -14.783 1.00 0.00 C ATOM 0 H PHE A 19 3.287 -2.356 -11.593 1.00 0.00 H new ATOM 0 HA PHE A 19 1.269 -0.192 -11.416 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.939 -2.946 -10.250 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.288 -1.791 -10.732 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.990 -4.843 -11.544 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.062 -1.138 -13.432 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.808 -5.991 -13.703 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.126 -2.286 -15.594 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.259 -4.714 -15.735 1.00 0.00 H new ATOM 133 N CYS A 20 1.506 -0.017 -8.878 1.00 0.00 N ATOM 134 CA CYS A 20 1.888 0.303 -7.540 1.00 0.00 C ATOM 135 C CYS A 20 0.727 0.036 -6.598 1.00 0.00 C ATOM 136 O CYS A 20 0.029 0.957 -6.173 1.00 0.00 O ATOM 137 CB CYS A 20 2.316 1.765 -7.464 1.00 0.00 C ATOM 138 SG CYS A 20 3.379 2.154 -6.046 1.00 0.00 S ATOM 0 H CYS A 20 0.656 0.446 -9.200 1.00 0.00 H new ATOM 0 HA CYS A 20 2.729 -0.322 -7.241 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.843 2.026 -8.382 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.425 2.391 -7.419 1.00 0.00 H new