USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 hydrogens (2 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 -47:sc= 0.431 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 0.456 1.657 -1.951 1.00 0.00 N ATOM 2 CA GLY A 11 1.190 1.100 -3.103 1.00 0.00 C ATOM 3 C GLY A 11 2.437 0.365 -2.678 1.00 0.00 C ATOM 4 O GLY A 11 2.739 0.285 -1.484 1.00 0.00 O ATOM 0 HA2 GLY A 11 0.539 0.421 -3.653 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.459 1.906 -3.785 1.00 0.00 H new ATOM 10 N PHE A 12 3.167 -0.169 -3.651 1.00 0.00 N ATOM 11 CA PHE A 12 4.407 -0.904 -3.369 1.00 0.00 C ATOM 12 C PHE A 12 5.573 0.052 -3.173 1.00 0.00 C ATOM 13 O PHE A 12 5.405 1.274 -3.237 1.00 0.00 O ATOM 14 CB PHE A 12 4.739 -1.908 -4.491 1.00 0.00 C ATOM 15 CG PHE A 12 3.829 -3.102 -4.530 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.514 -2.986 -4.951 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.295 -4.346 -4.147 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.685 -4.087 -4.985 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.472 -5.450 -4.180 1.00 0.00 C ATOM 20 CZ PHE A 12 2.163 -5.321 -4.599 1.00 0.00 C ATOM 0 H PHE A 12 2.928 -0.110 -4.641 1.00 0.00 H new ATOM 0 HA PHE A 12 4.246 -1.462 -2.446 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.689 -1.394 -5.451 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.766 -2.251 -4.366 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.134 -2.022 -5.256 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.318 -4.454 -3.818 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.662 -3.983 -5.314 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.850 -6.416 -3.878 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.515 -6.185 -4.624 1.00 0.00 H new ATOM 30 N ARG A 13 6.748 -0.502 -2.914 1.00 0.00 N ATOM 31 CA ARG A 13 7.939 0.305 -2.720 1.00 0.00 C ATOM 32 C ARG A 13 8.321 1.027 -4.006 1.00 0.00 C ATOM 33 O ARG A 13 8.532 0.404 -5.049 1.00 0.00 O ATOM 34 CB ARG A 13 9.109 -0.545 -2.197 1.00 0.00 C ATOM 35 CG ARG A 13 9.450 -1.755 -3.052 1.00 0.00 C ATOM 36 CD ARG A 13 10.618 -2.532 -2.467 1.00 0.00 C ATOM 37 NE ARG A 13 10.955 -3.703 -3.274 1.00 0.00 N ATOM 38 CZ ARG A 13 11.963 -4.540 -3.012 1.00 0.00 C ATOM 39 NH1 ARG A 13 12.744 -4.346 -1.955 1.00 0.00 N ATOM 40 NH2 ARG A 13 12.185 -5.574 -3.808 1.00 0.00 N ATOM 0 H ARG A 13 6.900 -1.507 -2.834 1.00 0.00 H new ATOM 0 HA ARG A 13 7.713 1.057 -1.964 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.993 0.088 -2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.871 -0.885 -1.189 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.579 -2.406 -3.129 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.696 -1.431 -4.063 1.00 0.00 H new ATOM 0 HD2 ARG A 13 11.488 -1.879 -2.394 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.372 -2.849 -1.454 1.00 0.00 H new ATOM 0 HE ARG A 13 10.380 -3.895 -4.095 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.576 -3.553 -1.336 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.511 -4.990 -1.763 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.587 -5.731 -4.619 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.954 -6.214 -3.610 1.00 0.00 H new ATOM 54 N SER A 14 8.379 2.339 -3.928 1.00 0.00 N ATOM 55 CA SER A 14 8.713 3.160 -5.065 1.00 0.00 C ATOM 56 C SER A 14 10.231 3.187 -5.278 1.00 0.00 C ATOM 57 O SER A 14 10.998 3.161 -4.311 1.00 0.00 O ATOM 58 CB SER A 14 8.170 4.573 -4.852 1.00 0.00 C ATOM 59 OG SER A 14 6.780 4.536 -4.535 1.00 0.00 O ATOM 0 H SER A 14 8.195 2.864 -3.073 1.00 0.00 H new ATOM 0 HA SER A 14 8.256 2.738 -5.960 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.719 5.061 -4.047 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.327 5.168 -5.752 1.00 0.00 H new ATOM 0 HG SER A 14 6.318 3.937 -5.158 1.00 0.00 H new ATOM 65 N PRO A 15 10.692 3.205 -6.542 1.00 0.00 N ATOM 66 CA PRO A 15 9.810 3.194 -7.718 1.00 0.00 C ATOM 67 C PRO A 15 9.107 1.844 -7.902 1.00 0.00 C ATOM 68 O PRO A 15 9.754 0.795 -7.933 1.00 0.00 O ATOM 69 CB PRO A 15 10.767 3.458 -8.885 1.00 0.00 C ATOM 70 CG PRO A 15 12.093 2.987 -8.401 1.00 0.00 C ATOM 71 CD PRO A 15 12.115 3.244 -6.921 1.00 0.00 C ATOM 0 HA PRO A 15 9.008 3.927 -7.632 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.458 2.918 -9.780 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.793 4.516 -9.144 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.231 1.927 -8.614 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.902 3.520 -8.901 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.692 2.486 -6.391 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.566 4.209 -6.688 1.00 0.00 H new ATOM 79 N CYS A 16 7.795 1.875 -8.011 1.00 0.00 N ATOM 80 CA CYS A 16 7.026 0.667 -8.174 1.00 0.00 C ATOM 81 C CYS A 16 6.495 0.556 -9.627 1.00 0.00 C ATOM 82 O CYS A 16 5.697 1.393 -10.064 1.00 0.00 O ATOM 83 CB CYS A 16 5.868 0.683 -7.168 1.00 0.00 C ATOM 84 SG CYS A 16 5.283 2.364 -6.739 1.00 0.00 S ATOM 0 H CYS A 16 7.240 2.730 -7.989 1.00 0.00 H new ATOM 0 HA CYS A 16 7.656 -0.202 -7.986 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.035 0.113 -7.578 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.184 0.175 -6.257 1.00 0.00 H new ATOM 89 N ALA A 17 6.936 -0.474 -10.378 1.00 0.00 N ATOM 90 CA ALA A 17 6.519 -0.646 -11.751 1.00 0.00 C ATOM 91 C ALA A 17 6.100 -2.093 -12.019 1.00 0.00 C ATOM 92 O ALA A 17 6.615 -3.019 -11.394 1.00 0.00 O ATOM 93 CB ALA A 17 7.642 -0.231 -12.691 1.00 0.00 C ATOM 0 H ALA A 17 7.580 -1.189 -10.041 1.00 0.00 H new ATOM 0 HA ALA A 17 5.653 -0.009 -11.932 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.320 -0.364 -13.724 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.891 0.816 -12.520 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.521 -0.848 -12.503 1.00 0.00 H new ATOM 99 N PRO A 18 5.147 -2.302 -12.942 1.00 0.00 N ATOM 100 CA PRO A 18 4.475 -1.226 -13.641 1.00 0.00 C ATOM 101 C PRO A 18 3.259 -0.735 -12.865 1.00 0.00 C ATOM 102 O PRO A 18 2.650 0.281 -13.209 1.00 0.00 O ATOM 103 CB PRO A 18 4.037 -1.870 -14.972 1.00 0.00 C ATOM 104 CG PRO A 18 4.322 -3.345 -14.842 1.00 0.00 C ATOM 105 CD PRO A 18 4.675 -3.607 -13.400 1.00 0.00 C ATOM 0 HA PRO A 18 5.117 -0.355 -13.775 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.978 -1.694 -15.159 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.585 -1.440 -15.811 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.453 -3.932 -15.138 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.142 -3.637 -15.498 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.813 -3.949 -12.828 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.445 -4.372 -13.304 1.00 0.00 H new ATOM 113 N PHE A 19 2.916 -1.463 -11.818 1.00 0.00 N ATOM 114 CA PHE A 19 1.776 -1.128 -10.996 1.00 0.00 C ATOM 115 C PHE A 19 2.238 -0.867 -9.581 1.00 0.00 C ATOM 116 O PHE A 19 3.248 -1.430 -9.137 1.00 0.00 O ATOM 117 CB PHE A 19 0.755 -2.274 -11.005 1.00 0.00 C ATOM 118 CG PHE A 19 0.611 -2.948 -12.339 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.841 -4.307 -12.461 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.270 -2.223 -13.470 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.735 -4.932 -13.682 1.00 0.00 C ATOM 122 CE2 PHE A 19 0.161 -2.844 -14.695 1.00 0.00 C ATOM 123 CZ PHE A 19 0.397 -4.201 -14.803 1.00 0.00 C ATOM 0 H PHE A 19 3.419 -2.298 -11.518 1.00 0.00 H new ATOM 0 HA PHE A 19 1.299 -0.234 -11.397 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.050 -3.016 -10.263 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.216 -1.885 -10.698 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.107 -4.884 -11.587 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.088 -1.161 -13.390 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.916 -5.994 -13.763 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.109 -2.271 -15.570 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.317 -4.689 -15.763 1.00 0.00 H new ATOM 133 N CYS A 20 1.520 -0.033 -8.870 1.00 0.00 N ATOM 134 CA CYS A 20 1.882 0.293 -7.522 1.00 0.00 C ATOM 135 C CYS A 20 0.677 0.139 -6.607 1.00 0.00 C ATOM 136 O CYS A 20 0.125 1.120 -6.114 1.00 0.00 O ATOM 137 CB CYS A 20 2.428 1.719 -7.462 1.00 0.00 C ATOM 138 SG CYS A 20 3.424 2.071 -5.985 1.00 0.00 S ATOM 0 H CYS A 20 0.678 0.432 -9.209 1.00 0.00 H new ATOM 0 HA CYS A 20 2.660 -0.391 -7.183 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.035 1.901 -8.348 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.593 2.418 -7.499 1.00 0.00 H new HETATM 143 N NH2 A 21 0.272 -1.094 -6.378 1.00 0.00 N TER 146 NH2 A 21