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 1.833 3.652 -1.182 1.00 0.00 N ATOM 2 CA GLY A 11 2.628 2.617 -1.865 1.00 0.00 C ATOM 3 C GLY A 11 1.829 1.881 -2.913 1.00 0.00 C ATOM 4 O GLY A 11 1.003 1.029 -2.591 1.00 0.00 O ATOM 0 HA2 GLY A 11 3.498 3.079 -2.332 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.002 1.905 -1.130 1.00 0.00 H new ATOM 10 N PHE A 12 2.074 2.207 -4.164 1.00 0.00 N ATOM 11 CA PHE A 12 1.388 1.575 -5.274 1.00 0.00 C ATOM 12 C PHE A 12 2.252 0.497 -5.888 1.00 0.00 C ATOM 13 O PHE A 12 3.475 0.597 -5.891 1.00 0.00 O ATOM 14 CB PHE A 12 0.992 2.617 -6.328 1.00 0.00 C ATOM 15 CG PHE A 12 -0.345 3.244 -6.070 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.604 3.904 -4.876 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.355 3.151 -7.013 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.845 4.450 -4.632 1.00 0.00 C ATOM 19 CE2 PHE A 12 -2.596 3.703 -6.774 1.00 0.00 C ATOM 20 CZ PHE A 12 -2.842 4.348 -5.580 1.00 0.00 C ATOM 0 H PHE A 12 2.753 2.916 -4.441 1.00 0.00 H new ATOM 0 HA PHE A 12 0.478 1.110 -4.895 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.752 3.398 -6.360 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.980 2.144 -7.310 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.174 3.990 -4.132 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.169 2.640 -7.946 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.037 4.958 -3.699 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.373 3.630 -7.520 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.816 4.773 -5.387 1.00 0.00 H new ATOM 30 N ARG A 13 1.613 -0.535 -6.401 1.00 0.00 N ATOM 31 CA ARG A 13 2.320 -1.660 -7.006 1.00 0.00 C ATOM 32 C ARG A 13 1.492 -2.142 -8.196 1.00 0.00 C ATOM 33 O ARG A 13 0.346 -1.731 -8.340 1.00 0.00 O ATOM 34 CB ARG A 13 2.538 -2.868 -6.011 1.00 0.00 C ATOM 35 CG ARG A 13 3.531 -2.680 -4.812 1.00 0.00 C ATOM 36 CD ARG A 13 3.006 -1.748 -3.706 1.00 0.00 C ATOM 37 NE ARG A 13 3.830 -1.810 -2.490 1.00 0.00 N ATOM 38 CZ ARG A 13 3.359 -1.629 -1.253 1.00 0.00 C ATOM 39 NH1 ARG A 13 2.080 -1.339 -1.058 1.00 0.00 N ATOM 40 NH2 ARG A 13 4.173 -1.738 -0.217 1.00 0.00 N ATOM 0 H ARG A 13 0.597 -0.623 -6.414 1.00 0.00 H new ATOM 0 HA ARG A 13 3.311 -1.315 -7.302 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.566 -3.136 -5.597 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.882 -3.721 -6.596 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.749 -3.656 -4.378 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.472 -2.282 -5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.985 -0.723 -4.077 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.979 -2.020 -3.461 1.00 0.00 H new ATOM 0 HE ARG A 13 4.826 -2.004 -2.598 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.449 -1.253 -1.855 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.727 -1.202 -0.111 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.158 -1.960 -0.363 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.816 -1.600 0.729 1.00 0.00 H new ATOM 54 N SER A 14 2.037 -3.011 -9.032 1.00 0.00 N ATOM 55 CA SER A 14 1.297 -3.477 -10.177 1.00 0.00 C ATOM 56 C SER A 14 0.849 -4.921 -9.979 1.00 0.00 C ATOM 57 O SER A 14 1.589 -5.739 -9.426 1.00 0.00 O ATOM 58 CB SER A 14 2.138 -3.340 -11.443 1.00 0.00 C ATOM 59 OG SER A 14 2.562 -1.991 -11.620 1.00 0.00 O ATOM 0 H SER A 14 2.975 -3.399 -8.936 1.00 0.00 H new ATOM 0 HA SER A 14 0.405 -2.860 -10.287 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.007 -3.995 -11.381 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.558 -3.661 -12.308 1.00 0.00 H new ATOM 0 HG SER A 14 3.101 -1.922 -12.435 1.00 0.00 H new ATOM 65 N PRO A 15 -0.382 -5.247 -10.403 1.00 0.00 N ATOM 66 CA PRO A 15 -1.296 -4.284 -11.011 1.00 0.00 C ATOM 67 C PRO A 15 -2.194 -3.591 -9.974 1.00 0.00 C ATOM 68 O PRO A 15 -2.823 -2.572 -10.265 1.00 0.00 O ATOM 69 CB PRO A 15 -2.132 -5.169 -11.930 1.00 0.00 C ATOM 70 CG PRO A 15 -2.204 -6.491 -11.229 1.00 0.00 C ATOM 71 CD PRO A 15 -0.967 -6.600 -10.357 1.00 0.00 C ATOM 0 HA PRO A 15 -0.774 -3.471 -11.515 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.126 -4.750 -12.086 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.670 -5.267 -12.912 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.109 -6.558 -10.625 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.241 -7.308 -11.950 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.221 -6.891 -9.338 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.273 -7.349 -10.739 1.00 0.00 H new ATOM 79 N CYS A 16 -2.220 -4.131 -8.764 1.00 0.00 N ATOM 80 CA CYS A 16 -3.097 -3.589 -7.709 1.00 0.00 C ATOM 81 C CYS A 16 -2.273 -2.890 -6.623 1.00 0.00 C ATOM 82 O CYS A 16 -1.368 -3.498 -6.041 1.00 0.00 O ATOM 83 CB CYS A 16 -3.959 -4.708 -7.059 1.00 0.00 C ATOM 84 SG CYS A 16 -4.337 -6.120 -8.169 1.00 0.00 S ATOM 0 H CYS A 16 -1.657 -4.933 -8.480 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.761 -2.865 -8.182 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.439 -5.084 -6.178 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.897 -4.272 -6.714 1.00 0.00 H new ATOM 89 N PRO A 17 -2.558 -1.601 -6.324 1.00 0.00 N ATOM 90 CA PRO A 17 -3.579 -0.802 -6.996 1.00 0.00 C ATOM 91 C PRO A 17 -2.990 0.040 -8.146 1.00 0.00 C ATOM 92 O PRO A 17 -1.776 0.060 -8.351 1.00 0.00 O ATOM 93 CB PRO A 17 -4.071 0.126 -5.862 1.00 0.00 C ATOM 94 CG PRO A 17 -2.996 0.106 -4.803 1.00 0.00 C ATOM 95 CD PRO A 17 -1.908 -0.829 -5.274 1.00 0.00 C ATOM 0 HA PRO A 17 -4.357 -1.413 -7.453 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.234 1.138 -6.231 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.021 -0.223 -5.458 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.597 1.108 -4.643 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.404 -0.230 -3.850 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.045 -0.282 -5.653 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.551 -1.469 -4.467 1.00 0.00 H new ATOM 103 N PRO A 18 -3.842 0.754 -8.912 1.00 0.00 N ATOM 104 CA PRO A 18 -5.286 0.735 -8.757 1.00 0.00 C ATOM 105 C PRO A 18 -5.985 -0.085 -9.850 1.00 0.00 C ATOM 106 O PRO A 18 -7.213 -0.112 -9.927 1.00 0.00 O ATOM 107 CB PRO A 18 -5.612 2.210 -8.934 1.00 0.00 C ATOM 108 CG PRO A 18 -4.632 2.682 -9.979 1.00 0.00 C ATOM 109 CD PRO A 18 -3.452 1.716 -9.949 1.00 0.00 C ATOM 0 HA PRO A 18 -5.611 0.285 -7.819 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.642 2.354 -9.260 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.494 2.759 -8.000 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.096 2.695 -10.965 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.303 3.700 -9.768 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.302 1.231 -10.914 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.520 2.224 -9.699 1.00 0.00 H new ATOM 117 N PHE A 19 -5.205 -0.750 -10.687 1.00 0.00 N ATOM 118 CA PHE A 19 -5.762 -1.515 -11.789 1.00 0.00 C ATOM 119 C PHE A 19 -5.899 -2.975 -11.408 1.00 0.00 C ATOM 120 O PHE A 19 -5.090 -3.810 -11.803 1.00 0.00 O ATOM 121 CB PHE A 19 -4.892 -1.378 -13.042 1.00 0.00 C ATOM 122 CG PHE A 19 -4.656 0.045 -13.473 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.393 0.609 -13.377 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.693 0.816 -13.971 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.171 1.914 -13.770 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.475 2.121 -14.365 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.213 2.671 -14.263 1.00 0.00 C ATOM 0 H PHE A 19 -4.187 -0.775 -10.624 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.752 -1.116 -12.010 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.929 -1.855 -12.857 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.365 -1.921 -13.861 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.574 0.021 -12.991 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.683 0.392 -14.052 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.182 2.341 -13.691 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.292 2.712 -14.753 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.042 3.693 -14.569 1.00 0.00 H new ATOM 137 N CYS A 20 -6.911 -3.282 -10.632 1.00 0.00 N ATOM 138 CA CYS A 20 -7.114 -4.637 -10.187 1.00 0.00 C ATOM 139 C CYS A 20 -8.486 -5.135 -10.609 1.00 0.00 C ATOM 140 O CYS A 20 -9.458 -5.031 -9.856 1.00 0.00 O ATOM 141 CB CYS A 20 -6.958 -4.710 -8.672 1.00 0.00 C ATOM 142 SG CYS A 20 -6.356 -6.312 -8.055 1.00 0.00 S ATOM 0 H CYS A 20 -7.604 -2.613 -10.297 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.364 -5.279 -10.649 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.269 -3.929 -8.352 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.921 -4.495 -8.209 1.00 0.00 H new HETATM 147 N NH2 A 21 -8.572 -5.661 -11.818 1.00 0.00 N TER 150 NH2 A 21