USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 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 Single : A 8 CYS SG : rot 180:sc= -0.894 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ALA A 3 59.387 -0.008 25.928 1.00 0.00 N ATOM 27 CA ALA A 3 59.239 1.447 25.779 1.00 0.00 C ATOM 28 C ALA A 3 59.237 1.950 24.314 1.00 0.00 C ATOM 29 O ALA A 3 58.584 2.953 24.003 1.00 0.00 O ATOM 30 CB ALA A 3 60.371 2.103 26.577 1.00 0.00 C ATOM 0 HA ALA A 3 58.256 1.725 26.159 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.296 3.187 26.491 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.291 1.815 27.625 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.332 1.774 26.183 1.00 0.00 H new ATOM 36 N SER A 4 59.943 1.263 23.411 1.00 0.00 N ATOM 37 CA SER A 4 59.979 1.538 21.966 1.00 0.00 C ATOM 38 C SER A 4 58.818 0.908 21.175 1.00 0.00 C ATOM 39 O SER A 4 58.782 1.046 19.949 1.00 0.00 O ATOM 40 CB SER A 4 61.308 1.062 21.362 1.00 0.00 C ATOM 41 OG SER A 4 62.443 1.668 21.957 1.00 0.00 O ATOM 0 H SER A 4 60.528 0.470 23.673 1.00 0.00 H new ATOM 0 HA SER A 4 59.875 2.619 21.877 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.383 -0.020 21.472 1.00 0.00 H new ATOM 0 HB3 SER A 4 61.310 1.274 20.293 1.00 0.00 H new ATOM 0 HG SER A 4 63.257 1.325 21.533 1.00 0.00 H new ATOM 47 N ASP A 5 57.893 0.184 21.814 1.00 0.00 N ATOM 48 CA ASP A 5 56.769 -0.511 21.168 1.00 0.00 C ATOM 49 C ASP A 5 55.404 0.004 21.682 1.00 0.00 C ATOM 50 O ASP A 5 55.074 -0.179 22.861 1.00 0.00 O ATOM 51 CB ASP A 5 56.899 -2.015 21.410 1.00 0.00 C ATOM 52 CG ASP A 5 55.826 -2.799 20.637 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.615 -2.723 20.959 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 56.187 -3.472 19.642 1.00 0.00 O ATOM 0 H ASP A 5 57.904 0.060 22.826 1.00 0.00 H new ATOM 0 HA ASP A 5 56.807 -0.306 20.098 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.890 -2.351 21.103 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.808 -2.223 22.476 1.00 0.00 H new ATOM 59 N PRO A 6 54.564 0.601 20.812 1.00 0.00 N ATOM 60 CA PRO A 6 53.307 1.227 21.219 1.00 0.00 C ATOM 61 C PRO A 6 52.298 0.343 21.961 1.00 0.00 C ATOM 62 O PRO A 6 51.391 0.905 22.584 1.00 0.00 O ATOM 63 CB PRO A 6 52.684 1.766 19.926 1.00 0.00 C ATOM 64 CG PRO A 6 53.897 2.069 19.054 1.00 0.00 C ATOM 65 CD PRO A 6 54.848 0.935 19.419 1.00 0.00 C ATOM 0 HA PRO A 6 53.546 1.988 21.962 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.026 1.032 19.460 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.086 2.659 20.109 1.00 0.00 H new ATOM 0 HG2 PRO A 6 53.647 2.065 17.993 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.325 3.047 19.277 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.692 0.072 18.772 1.00 0.00 H new ATOM 0 HD3 PRO A 6 55.886 1.242 19.296 1.00 0.00 H new ATOM 73 N ARG A 7 52.376 -0.998 21.902 1.00 0.00 N ATOM 74 CA ARG A 7 51.287 -1.895 22.336 1.00 0.00 C ATOM 75 C ARG A 7 51.695 -2.845 23.452 1.00 0.00 C ATOM 76 O ARG A 7 50.853 -3.617 23.920 1.00 0.00 O ATOM 77 CB ARG A 7 50.719 -2.666 21.131 1.00 0.00 C ATOM 78 CG ARG A 7 50.097 -1.781 20.038 1.00 0.00 C ATOM 79 CD ARG A 7 49.052 -0.754 20.512 1.00 0.00 C ATOM 80 NE ARG A 7 48.033 -1.305 21.426 1.00 0.00 N ATOM 81 CZ ARG A 7 47.046 -2.132 21.133 1.00 0.00 C ATOM 82 NH1 ARG A 7 46.829 -2.578 19.932 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 46.235 -2.547 22.059 1.00 0.00 N ATOM 0 H ARG A 7 53.197 -1.492 21.552 1.00 0.00 H new ATOM 0 HA ARG A 7 50.507 -1.261 22.757 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.518 -3.260 20.688 1.00 0.00 H new ATOM 0 HB3 ARG A 7 49.963 -3.365 21.488 1.00 0.00 H new ATOM 0 HG2 ARG A 7 50.900 -1.245 19.532 1.00 0.00 H new ATOM 0 HG3 ARG A 7 49.630 -2.429 19.296 1.00 0.00 H new ATOM 0 HD2 ARG A 7 49.566 0.067 21.012 1.00 0.00 H new ATOM 0 HD3 ARG A 7 48.552 -0.333 19.640 1.00 0.00 H new ATOM 0 HE ARG A 7 48.099 -1.012 22.401 1.00 0.00 H new ATOM 0 HH11 ARG A 7 47.435 -2.290 19.164 1.00 0.00 H new ATOM 0 HH12 ARG A 7 46.052 -3.216 19.757 1.00 0.00 H new ATOM 0 HH21 ARG A 7 46.358 -2.234 23.022 1.00 0.00 H new ATOM 0 HH22 ARG A 7 45.476 -3.186 21.823 1.00 0.00 H new ATOM 97 N CYS A 8 52.942 -2.763 23.915 1.00 0.00 N ATOM 98 CA CYS A 8 53.406 -3.458 25.110 1.00 0.00 C ATOM 99 C CYS A 8 54.085 -2.563 26.166 1.00 0.00 C ATOM 100 O CYS A 8 54.298 -3.024 27.289 1.00 0.00 O ATOM 101 CB CYS A 8 54.278 -4.639 24.694 1.00 0.00 C ATOM 102 SG CYS A 8 55.770 -4.341 23.729 1.00 0.00 S ATOM 0 H CYS A 8 53.666 -2.204 23.463 1.00 0.00 H new ATOM 0 HA CYS A 8 52.519 -3.820 25.631 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.575 -5.162 25.603 1.00 0.00 H new ATOM 0 HB3 CYS A 8 53.651 -5.324 24.123 1.00 0.00 H new ATOM 0 HG CYS A 8 56.362 -5.472 23.485 1.00 0.00 H new ATOM 107 N ALA A 9 54.371 -1.286 25.876 1.00 0.00 N ATOM 108 CA ALA A 9 54.873 -0.320 26.865 1.00 0.00 C ATOM 109 C ALA A 9 53.996 -0.222 28.137 1.00 0.00 C ATOM 110 O ALA A 9 54.516 -0.005 29.236 1.00 0.00 O ATOM 111 CB ALA A 9 54.999 1.040 26.169 1.00 0.00 C ATOM 0 H ALA A 9 54.260 -0.891 24.942 1.00 0.00 H new ATOM 0 HA ALA A 9 55.843 -0.665 27.223 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.370 1.779 26.879 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.694 0.958 25.334 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.022 1.351 25.799 1.00 0.00 H new ATOM 117 N TRP A 10 52.675 -0.423 28.024 1.00 0.00 N ATOM 118 CA TRP A 10 51.737 -0.486 29.161 1.00 0.00 C ATOM 119 C TRP A 10 52.172 -1.474 30.264 1.00 0.00 C ATOM 120 O TRP A 10 51.940 -1.222 31.450 1.00 0.00 O ATOM 121 CB TRP A 10 50.339 -0.862 28.639 1.00 0.00 C ATOM 122 CG TRP A 10 50.148 -2.292 28.215 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.279 -2.776 26.960 1.00 0.00 C ATOM 124 CD2 TRP A 10 49.809 -3.448 29.047 1.00 0.00 C ATOM 125 NE1 TRP A 10 50.072 -4.143 26.959 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.770 -4.610 28.220 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.573 -3.634 30.426 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.504 -5.887 28.735 1.00 0.00 C ATOM 129 CZ3 TRP A 10 49.298 -4.911 30.952 1.00 0.00 C ATOM 130 CH2 TRP A 10 49.257 -6.036 30.109 1.00 0.00 C ATOM 0 H TRP A 10 52.216 -0.549 27.122 1.00 0.00 H new ATOM 0 HA TRP A 10 51.726 0.501 29.624 1.00 0.00 H new ATOM 0 HB2 TRP A 10 49.611 -0.636 29.418 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.107 -0.219 27.790 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.511 -2.183 26.088 1.00 0.00 H new ATOM 0 HE1 TRP A 10 50.135 -4.732 26.129 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.604 -2.782 31.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 49.489 -6.747 28.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 49.117 -5.027 32.010 1.00 0.00 H new ATOM 0 HH2 TRP A 10 49.036 -7.011 30.517 1.00 0.00 H new ATOM 141 N ARG A 11 52.799 -2.595 29.884 1.00 0.00 N ATOM 142 CA ARG A 11 53.115 -3.748 30.748 1.00 0.00 C ATOM 143 C ARG A 11 54.432 -3.600 31.511 1.00 0.00 C ATOM 144 O ARG A 11 54.647 -4.299 32.503 1.00 0.00 O ATOM 145 CB ARG A 11 53.116 -4.997 29.848 1.00 0.00 C ATOM 146 CG ARG A 11 53.011 -6.337 30.593 1.00 0.00 C ATOM 147 CD ARG A 11 52.862 -7.450 29.550 1.00 0.00 C ATOM 148 NE ARG A 11 52.902 -8.806 30.127 1.00 0.00 N ATOM 149 CZ ARG A 11 53.045 -9.908 29.407 1.00 0.00 C ATOM 150 NH1 ARG A 11 53.076 -9.897 28.109 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 53.166 -11.081 29.946 1.00 0.00 N ATOM 0 H ARG A 11 53.115 -2.732 28.924 1.00 0.00 H new ATOM 0 HA ARG A 11 52.360 -3.826 31.530 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.284 -4.922 29.148 1.00 0.00 H new ATOM 0 HB3 ARG A 11 54.031 -4.999 29.256 1.00 0.00 H new ATOM 0 HG2 ARG A 11 53.898 -6.504 31.204 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.156 -6.331 31.269 1.00 0.00 H new ATOM 0 HD2 ARG A 11 51.919 -7.317 29.020 1.00 0.00 H new ATOM 0 HD3 ARG A 11 53.658 -7.354 28.812 1.00 0.00 H new ATOM 0 HE ARG A 11 52.815 -8.901 31.139 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.988 -9.015 27.604 1.00 0.00 H new ATOM 0 HH12 ARG A 11 53.188 -10.770 27.594 1.00 0.00 H new ATOM 0 HH21 ARG A 11 53.153 -11.180 30.961 1.00 0.00 H new ATOM 0 HH22 ARG A 11 53.274 -11.905 29.355 1.00 0.00 H new ATOM 165 N CYS A 12 55.323 -2.728 31.036 1.00 0.00 N ATOM 166 CA CYS A 12 56.726 -2.672 31.471 1.00 0.00 C ATOM 167 C CYS A 12 57.163 -1.300 32.025 1.00 0.00 C ATOM 168 O CYS A 12 58.098 -1.233 32.830 1.00 0.00 O ATOM 169 CB CYS A 12 57.593 -3.086 30.275 1.00 0.00 C ATOM 170 SG CYS A 12 57.260 -4.765 29.668 1.00 0.00 S ATOM 0 H CYS A 12 55.091 -2.030 30.329 1.00 0.00 H new ATOM 0 HA CYS A 12 56.850 -3.354 32.312 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.434 -2.378 29.461 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.643 -3.015 30.558 1.00 0.00 H new ATOM 0 HG CYS A 12 58.037 -5.023 28.658 1.00 0.00 H new