USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 1.087 0.541 -1.073 1.00 0.00 N ATOM 2 CA GLY A 11 2.127 0.729 -2.098 1.00 0.00 C ATOM 3 C GLY A 11 1.586 0.505 -3.490 1.00 0.00 C ATOM 4 O GLY A 11 0.545 -0.127 -3.657 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.533 1.738 -2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.950 0.039 -1.912 1.00 0.00 H new ATOM 10 N PHE A 12 2.295 1.002 -4.485 1.00 0.00 N ATOM 11 CA PHE A 12 1.860 0.882 -5.867 1.00 0.00 C ATOM 12 C PHE A 12 2.587 -0.236 -6.552 1.00 0.00 C ATOM 13 O PHE A 12 3.809 -0.202 -6.702 1.00 0.00 O ATOM 14 CB PHE A 12 2.036 2.197 -6.626 1.00 0.00 C ATOM 15 CG PHE A 12 0.829 3.081 -6.544 1.00 0.00 C ATOM 16 CD1 PHE A 12 0.502 3.726 -5.365 1.00 0.00 C ATOM 17 CD2 PHE A 12 0.005 3.248 -7.646 1.00 0.00 C ATOM 18 CE1 PHE A 12 -0.625 4.520 -5.284 1.00 0.00 C ATOM 19 CE2 PHE A 12 -1.120 4.043 -7.571 1.00 0.00 C ATOM 20 CZ PHE A 12 -1.436 4.678 -6.387 1.00 0.00 C ATOM 0 H PHE A 12 3.179 1.495 -4.363 1.00 0.00 H new ATOM 0 HA PHE A 12 0.795 0.649 -5.864 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.899 2.730 -6.226 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.252 1.981 -7.672 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.135 3.607 -4.498 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.246 2.750 -8.574 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.871 5.017 -4.357 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.752 4.168 -8.437 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.318 5.298 -6.325 1.00 0.00 H new ATOM 30 N ARG A 13 1.837 -1.222 -6.976 1.00 0.00 N ATOM 31 CA ARG A 13 2.403 -2.416 -7.577 1.00 0.00 C ATOM 32 C ARG A 13 1.420 -2.959 -8.614 1.00 0.00 C ATOM 33 O ARG A 13 0.304 -2.458 -8.720 1.00 0.00 O ATOM 34 CB ARG A 13 2.674 -3.501 -6.501 1.00 0.00 C ATOM 35 CG ARG A 13 3.652 -3.106 -5.360 1.00 0.00 C ATOM 36 CD ARG A 13 3.334 -3.855 -4.069 1.00 0.00 C ATOM 37 NE ARG A 13 3.309 -5.317 -4.270 1.00 0.00 N ATOM 38 CZ ARG A 13 2.197 -6.068 -4.215 1.00 0.00 C ATOM 39 NH1 ARG A 13 1.028 -5.515 -3.908 1.00 0.00 N ATOM 40 NH2 ARG A 13 2.258 -7.370 -4.472 1.00 0.00 N ATOM 0 H ARG A 13 0.819 -1.225 -6.917 1.00 0.00 H new ATOM 0 HA ARG A 13 3.351 -2.160 -8.051 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.722 -3.785 -6.053 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.068 -4.387 -6.999 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.676 -3.323 -5.665 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.592 -2.032 -5.183 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.078 -3.606 -3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.368 -3.525 -3.687 1.00 0.00 H new ATOM 0 HE ARG A 13 4.193 -5.787 -4.463 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.972 -4.515 -3.713 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.187 -6.090 -3.868 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.151 -7.801 -4.712 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.412 -7.938 -4.430 1.00 0.00 H new ATOM 54 N SER A 14 1.822 -3.966 -9.379 1.00 0.00 N ATOM 55 CA SER A 14 0.952 -4.519 -10.384 1.00 0.00 C ATOM 56 C SER A 14 0.292 -5.795 -9.865 1.00 0.00 C ATOM 57 O SER A 14 0.941 -6.607 -9.199 1.00 0.00 O ATOM 58 CB SER A 14 1.750 -4.814 -11.653 1.00 0.00 C ATOM 59 OG SER A 14 2.449 -3.660 -12.086 1.00 0.00 O ATOM 0 H SER A 14 2.740 -4.407 -9.316 1.00 0.00 H new ATOM 0 HA SER A 14 0.171 -3.795 -10.617 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.456 -5.623 -11.465 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.077 -5.154 -12.440 1.00 0.00 H new ATOM 0 HG SER A 14 2.955 -3.870 -12.899 1.00 0.00 H new ATOM 65 N PRO A 15 -1.009 -5.986 -10.144 1.00 0.00 N ATOM 66 CA PRO A 15 -1.821 -5.027 -10.887 1.00 0.00 C ATOM 67 C PRO A 15 -2.594 -4.062 -9.974 1.00 0.00 C ATOM 68 O PRO A 15 -3.131 -3.059 -10.437 1.00 0.00 O ATOM 69 CB PRO A 15 -2.797 -5.942 -11.619 1.00 0.00 C ATOM 70 CG PRO A 15 -3.010 -7.100 -10.686 1.00 0.00 C ATOM 71 CD PRO A 15 -1.783 -7.189 -9.795 1.00 0.00 C ATOM 0 HA PRO A 15 -1.219 -4.381 -11.526 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.735 -5.429 -11.834 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.389 -6.273 -12.574 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.910 -6.953 -10.089 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.147 -8.025 -11.246 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.055 -7.198 -8.739 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.215 -8.100 -9.986 1.00 0.00 H new ATOM 79 N CYS A 16 -2.622 -4.361 -8.681 1.00 0.00 N ATOM 80 CA CYS A 16 -3.417 -3.559 -7.728 1.00 0.00 C ATOM 81 C CYS A 16 -2.507 -2.924 -6.676 1.00 0.00 C ATOM 82 O CYS A 16 -1.684 -3.619 -6.074 1.00 0.00 O ATOM 83 CB CYS A 16 -4.491 -4.441 -7.010 1.00 0.00 C ATOM 84 SG CYS A 16 -5.067 -5.899 -7.977 1.00 0.00 S ATOM 0 H CYS A 16 -2.115 -5.140 -8.262 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.922 -2.777 -8.296 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.079 -4.791 -6.063 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.353 -3.817 -6.772 1.00 0.00 H new ATOM 89 N PRO A 17 -2.614 -1.593 -6.429 1.00 0.00 N ATOM 90 CA PRO A 17 -3.515 -0.673 -7.145 1.00 0.00 C ATOM 91 C PRO A 17 -2.799 0.015 -8.338 1.00 0.00 C ATOM 92 O PRO A 17 -1.618 -0.241 -8.581 1.00 0.00 O ATOM 93 CB PRO A 17 -3.824 0.350 -6.045 1.00 0.00 C ATOM 94 CG PRO A 17 -2.554 0.458 -5.278 1.00 0.00 C ATOM 95 CD PRO A 17 -1.868 -0.887 -5.376 1.00 0.00 C ATOM 0 HA PRO A 17 -4.388 -1.160 -7.580 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.117 1.311 -6.467 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.645 0.016 -5.410 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.921 1.245 -5.687 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.752 0.716 -4.238 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.815 -0.780 -5.637 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.909 -1.425 -4.429 1.00 0.00 H new ATOM 103 N PRO A 18 -3.496 0.906 -9.106 1.00 0.00 N ATOM 104 CA PRO A 18 -4.901 1.262 -8.900 1.00 0.00 C ATOM 105 C PRO A 18 -5.842 0.442 -9.775 1.00 0.00 C ATOM 106 O PRO A 18 -7.037 0.726 -9.863 1.00 0.00 O ATOM 107 CB PRO A 18 -4.916 2.720 -9.328 1.00 0.00 C ATOM 108 CG PRO A 18 -3.936 2.783 -10.457 1.00 0.00 C ATOM 109 CD PRO A 18 -2.927 1.668 -10.231 1.00 0.00 C ATOM 0 HA PRO A 18 -5.241 1.080 -7.881 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.911 3.031 -9.647 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.623 3.378 -8.510 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.442 2.658 -11.414 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.440 3.753 -10.483 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.812 1.046 -11.119 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.941 2.063 -9.989 1.00 0.00 H new ATOM 117 N PHE A 19 -5.291 -0.549 -10.432 1.00 0.00 N ATOM 118 CA PHE A 19 -6.069 -1.457 -11.243 1.00 0.00 C ATOM 119 C PHE A 19 -6.240 -2.726 -10.455 1.00 0.00 C ATOM 120 O PHE A 19 -5.758 -2.799 -9.328 1.00 0.00 O ATOM 121 CB PHE A 19 -5.345 -1.750 -12.561 1.00 0.00 C ATOM 122 CG PHE A 19 -4.907 -0.516 -13.289 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.563 -0.208 -13.401 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.836 0.339 -13.851 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.155 0.931 -14.060 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.434 1.481 -14.512 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.091 1.777 -14.615 1.00 0.00 C ATOM 0 H PHE A 19 -4.291 -0.750 -10.421 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.037 -1.018 -11.486 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.473 -2.371 -12.357 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.004 -2.329 -13.208 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.826 -0.867 -12.967 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.889 0.110 -13.772 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.103 1.161 -14.142 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.169 2.142 -14.948 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.773 2.671 -15.130 1.00 0.00 H new ATOM 137 N CYS A 20 -6.926 -3.713 -11.008 1.00 0.00 N ATOM 138 CA CYS A 20 -7.069 -4.985 -10.320 1.00 0.00 C ATOM 139 C CYS A 20 -7.900 -5.949 -11.157 1.00 0.00 C ATOM 140 O CYS A 20 -9.132 -5.910 -11.133 1.00 0.00 O ATOM 141 CB CYS A 20 -7.707 -4.792 -8.936 1.00 0.00 C ATOM 142 SG CYS A 20 -7.088 -5.962 -7.689 1.00 0.00 S ATOM 0 H CYS A 20 -7.386 -3.660 -11.917 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.075 -5.409 -10.179 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.517 -3.774 -8.595 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.788 -4.903 -9.023 1.00 0.00 H new HETATM 147 N NH2 A 21 -7.230 -6.799 -11.914 1.00 0.00 N TER 150 NH2 A 21