USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 1 GLY N :NH3+ -109:sc= 0.129 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00136 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.739 -16.332 4.141 1.00 0.00 N ATOM 2 CA GLY A 1 -15.393 -15.762 4.015 1.00 0.00 C ATOM 3 C GLY A 1 -15.411 -14.542 3.106 1.00 0.00 C ATOM 4 O GLY A 1 -16.443 -14.200 2.528 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.105 -16.150 5.097 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.369 -15.893 3.440 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.698 -17.358 3.976 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.017 -15.483 4.999 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.711 -16.511 3.613 1.00 0.00 H new ATOM 10 N CYS A 2 -14.258 -13.880 2.968 1.00 0.00 N ATOM 11 CA CYS A 2 -14.102 -12.627 2.255 1.00 0.00 C ATOM 12 C CYS A 2 -14.611 -12.636 0.816 1.00 0.00 C ATOM 13 O CYS A 2 -15.002 -11.574 0.342 1.00 0.00 O ATOM 14 CB CYS A 2 -12.630 -12.215 2.311 1.00 0.00 C ATOM 15 SG CYS A 2 -12.235 -11.177 3.740 1.00 0.00 S ATOM 0 H CYS A 2 -13.383 -14.221 3.366 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.736 -11.897 2.759 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.009 -13.111 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.375 -11.677 1.398 1.00 0.00 H new ATOM 20 N CYS A 3 -14.638 -13.781 0.122 1.00 0.00 N ATOM 21 CA CYS A 3 -15.082 -13.849 -1.269 1.00 0.00 C ATOM 22 C CYS A 3 -16.498 -13.281 -1.468 1.00 0.00 C ATOM 23 O CYS A 3 -16.774 -12.757 -2.550 1.00 0.00 O ATOM 24 CB CYS A 3 -14.997 -15.294 -1.790 1.00 0.00 C ATOM 25 SG CYS A 3 -13.558 -15.709 -2.823 1.00 0.00 S ATOM 0 H CYS A 3 -14.353 -14.680 0.510 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.408 -13.220 -1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -15.004 -15.966 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -15.899 -15.502 -2.365 1.00 0.00 H new ATOM 30 N SER A 4 -17.384 -13.357 -0.467 1.00 0.00 N ATOM 31 CA SER A 4 -18.767 -12.905 -0.595 1.00 0.00 C ATOM 32 C SER A 4 -19.011 -11.457 -0.176 1.00 0.00 C ATOM 33 O SER A 4 -20.097 -10.951 -0.459 1.00 0.00 O ATOM 34 CB SER A 4 -19.724 -13.892 0.072 1.00 0.00 C ATOM 35 OG SER A 4 -19.260 -14.344 1.333 1.00 0.00 O ATOM 0 H SER A 4 -17.158 -13.734 0.453 1.00 0.00 H new ATOM 0 HA SER A 4 -18.982 -12.895 -1.664 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.698 -13.418 0.197 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.869 -14.750 -0.585 1.00 0.00 H new ATOM 0 HG SER A 4 -19.910 -14.970 1.715 1.00 0.00 H new ATOM 41 N ASP A 5 -18.066 -10.757 0.459 1.00 0.00 N ATOM 42 CA ASP A 5 -18.280 -9.430 0.979 1.00 0.00 C ATOM 43 C ASP A 5 -17.399 -8.403 0.258 1.00 0.00 C ATOM 44 O ASP A 5 -16.180 -8.396 0.435 1.00 0.00 O ATOM 45 CB ASP A 5 -18.162 -9.477 2.494 1.00 0.00 C ATOM 46 CG ASP A 5 -16.793 -9.356 3.154 1.00 0.00 C ATOM 47 OD1 ASP A 5 -16.340 -8.210 3.375 1.00 0.00 O ATOM 48 OD2 ASP A 5 -16.335 -10.364 3.738 1.00 0.00 O ATOM 0 H ASP A 5 -17.124 -11.113 0.621 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.289 -9.075 0.770 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -18.787 -8.678 2.893 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -18.600 -10.419 2.825 1.00 0.00 H new ATOM 53 N PRO A 6 -17.958 -7.564 -0.636 1.00 0.00 N ATOM 54 CA PRO A 6 -17.180 -6.573 -1.363 1.00 0.00 C ATOM 55 C PRO A 6 -16.542 -5.594 -0.376 1.00 0.00 C ATOM 56 O PRO A 6 -17.140 -5.215 0.634 1.00 0.00 O ATOM 57 CB PRO A 6 -18.124 -5.929 -2.379 1.00 0.00 C ATOM 58 CG PRO A 6 -19.504 -6.168 -1.777 1.00 0.00 C ATOM 59 CD PRO A 6 -19.354 -7.485 -1.025 1.00 0.00 C ATOM 0 HA PRO A 6 -16.343 -7.006 -1.910 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.918 -4.866 -2.502 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.030 -6.388 -3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.794 -5.357 -1.109 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.271 -6.234 -2.549 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.005 -7.512 -0.151 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -19.632 -8.329 -1.656 1.00 0.00 H new ATOM 67 N LEU A 7 -15.336 -5.168 -0.748 1.00 0.00 N ATOM 68 CA LEU A 7 -14.204 -4.592 -0.019 1.00 0.00 C ATOM 69 C LEU A 7 -13.229 -5.725 0.272 1.00 0.00 C ATOM 70 O LEU A 7 -12.031 -5.530 0.071 1.00 0.00 O ATOM 71 CB LEU A 7 -14.558 -3.887 1.306 1.00 0.00 C ATOM 72 CG LEU A 7 -15.194 -2.513 1.056 1.00 0.00 C ATOM 73 CD1 LEU A 7 -16.097 -2.070 2.211 1.00 0.00 C ATOM 74 CD2 LEU A 7 -14.103 -1.457 0.869 1.00 0.00 C ATOM 0 H LEU A 7 -15.092 -5.231 -1.736 1.00 0.00 H new ATOM 0 HA LEU A 7 -13.788 -3.810 -0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.246 -4.509 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.658 -3.769 1.909 1.00 0.00 H new ATOM 0 HG LEU A 7 -15.803 -2.608 0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -16.523 -1.092 1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.901 -2.794 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.511 -2.008 3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.564 -0.485 0.692 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.486 -1.408 1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.481 -1.724 0.015 1.00 0.00 H new ATOM 86 N CYS A 8 -13.715 -6.914 0.638 1.00 0.00 N ATOM 87 CA CYS A 8 -12.863 -8.076 0.873 1.00 0.00 C ATOM 88 C CYS A 8 -12.924 -9.108 -0.249 1.00 0.00 C ATOM 89 O CYS A 8 -12.023 -9.932 -0.388 1.00 0.00 O ATOM 90 CB CYS A 8 -13.130 -8.704 2.235 1.00 0.00 C ATOM 91 SG CYS A 8 -11.617 -9.445 2.903 1.00 0.00 S ATOM 0 H CYS A 8 -14.709 -7.095 0.779 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.840 -7.701 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.505 -7.947 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.905 -9.465 2.145 1.00 0.00 H new ATOM 96 N ALA A 9 -13.928 -9.012 -1.110 1.00 0.00 N ATOM 97 CA ALA A 9 -14.130 -9.929 -2.220 1.00 0.00 C ATOM 98 C ALA A 9 -12.905 -9.950 -3.119 1.00 0.00 C ATOM 99 O ALA A 9 -12.350 -11.017 -3.374 1.00 0.00 O ATOM 100 CB ALA A 9 -15.407 -9.575 -2.983 1.00 0.00 C ATOM 0 H ALA A 9 -14.637 -8.281 -1.054 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.261 -10.939 -1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.542 -10.272 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.262 -9.640 -2.311 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.328 -8.560 -3.373 1.00 0.00 H new ATOM 106 N TRP A 10 -12.407 -8.777 -3.515 1.00 0.00 N ATOM 107 CA TRP A 10 -11.206 -8.697 -4.325 1.00 0.00 C ATOM 108 C TRP A 10 -9.979 -9.238 -3.588 1.00 0.00 C ATOM 109 O TRP A 10 -9.020 -9.676 -4.225 1.00 0.00 O ATOM 110 CB TRP A 10 -10.996 -7.248 -4.774 1.00 0.00 C ATOM 111 CG TRP A 10 -9.975 -6.457 -4.018 1.00 0.00 C ATOM 112 CD1 TRP A 10 -10.173 -5.760 -2.875 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.560 -6.322 -4.335 1.00 0.00 C ATOM 114 NE1 TRP A 10 -8.987 -5.162 -2.499 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.960 -5.473 -3.364 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.723 -6.841 -5.345 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.604 -5.128 -3.420 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.362 -6.497 -5.414 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.804 -5.633 -4.458 1.00 0.00 C ATOM 0 H TRP A 10 -12.822 -7.874 -3.284 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.337 -9.329 -5.203 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.712 -7.254 -5.826 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.951 -6.727 -4.705 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.109 -5.684 -2.342 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.883 -4.563 -1.680 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.136 -7.516 -6.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.177 -4.478 -2.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.744 -6.898 -6.204 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.762 -5.357 -4.521 1.00 0.00 H new ATOM 130 N ARG A 11 -10.001 -9.191 -2.253 1.00 0.00 N ATOM 131 CA ARG A 11 -8.906 -9.636 -1.403 1.00 0.00 C ATOM 132 C ARG A 11 -8.875 -11.158 -1.347 1.00 0.00 C ATOM 133 O ARG A 11 -7.792 -11.729 -1.226 1.00 0.00 O ATOM 134 CB ARG A 11 -9.040 -9.000 -0.004 1.00 0.00 C ATOM 135 CG ARG A 11 -7.690 -8.790 0.692 1.00 0.00 C ATOM 136 CD ARG A 11 -6.834 -7.732 -0.028 1.00 0.00 C ATOM 137 NE ARG A 11 -5.531 -8.280 -0.433 1.00 0.00 N ATOM 138 CZ ARG A 11 -4.423 -8.336 0.314 1.00 0.00 C ATOM 139 NH1 ARG A 11 -4.410 -7.809 1.531 1.00 0.00 N ATOM 140 NH2 ARG A 11 -3.330 -8.920 -0.160 1.00 0.00 N ATOM 0 H ARG A 11 -10.799 -8.834 -1.727 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.954 -9.309 -1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.549 -8.040 -0.095 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.669 -9.636 0.619 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.857 -8.481 1.724 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.148 -9.735 0.726 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.366 -7.368 -0.907 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.682 -6.876 0.630 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.466 -8.655 -1.379 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.247 -7.359 1.901 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.563 -7.854 2.097 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.334 -9.327 -1.095 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.486 -8.962 0.411 1.00 0.00 H new ATOM 154 N CYS A 12 -10.028 -11.807 -1.511 1.00 0.00 N ATOM 155 CA CYS A 12 -10.122 -13.208 -1.872 1.00 0.00 C ATOM 156 C CYS A 12 -9.507 -13.315 -3.269 1.00 0.00 C ATOM 157 O CYS A 12 -8.409 -13.836 -3.430 1.00 0.00 O ATOM 158 CB CYS A 12 -11.592 -13.654 -1.813 1.00 0.00 C ATOM 159 SG CYS A 12 -11.885 -15.433 -1.692 1.00 0.00 S ATOM 0 H CYS A 12 -10.936 -11.358 -1.393 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.588 -13.869 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.062 -13.171 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -12.098 -13.284 -2.705 1.00 0.00 H new HETATM 164 N NH2 A 13 -10.104 -12.687 -4.271 1.00 0.00 N TER 167 NH2 A 13