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 0.897 1.264 -0.212 1.00 0.00 N ATOM 2 CA GLY A 11 1.757 0.337 -0.972 1.00 0.00 C ATOM 3 C GLY A 11 1.195 0.039 -2.338 1.00 0.00 C ATOM 4 O GLY A 11 0.197 -0.676 -2.465 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.753 0.768 -1.076 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.869 -0.593 -0.415 1.00 0.00 H new ATOM 10 N PHE A 12 1.818 0.584 -3.364 1.00 0.00 N ATOM 11 CA PHE A 12 1.376 0.358 -4.724 1.00 0.00 C ATOM 12 C PHE A 12 2.217 -0.699 -5.408 1.00 0.00 C ATOM 13 O PHE A 12 3.449 -0.679 -5.336 1.00 0.00 O ATOM 14 CB PHE A 12 1.372 1.657 -5.532 1.00 0.00 C ATOM 15 CG PHE A 12 0.090 2.427 -5.410 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.245 3.064 -4.229 1.00 0.00 C ATOM 17 CD2 PHE A 12 -0.788 2.501 -6.481 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.431 3.758 -4.113 1.00 0.00 C ATOM 19 CE2 PHE A 12 -1.975 3.195 -6.374 1.00 0.00 C ATOM 20 CZ PHE A 12 -2.299 3.822 -5.187 1.00 0.00 C ATOM 0 H PHE A 12 2.635 1.189 -3.280 1.00 0.00 H new ATOM 0 HA PHE A 12 0.351 -0.009 -4.676 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.198 2.286 -5.200 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.550 1.424 -6.582 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.430 3.017 -3.387 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.539 2.009 -7.410 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.681 4.251 -3.185 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.649 3.248 -7.216 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.230 4.362 -5.098 1.00 0.00 H new ATOM 30 N ARG A 13 1.545 -1.616 -6.076 1.00 0.00 N ATOM 31 CA ARG A 13 2.201 -2.721 -6.770 1.00 0.00 C ATOM 32 C ARG A 13 1.465 -2.949 -8.084 1.00 0.00 C ATOM 33 O ARG A 13 0.431 -2.327 -8.322 1.00 0.00 O ATOM 34 CB ARG A 13 2.225 -4.064 -5.942 1.00 0.00 C ATOM 35 CG ARG A 13 3.205 -4.157 -4.730 1.00 0.00 C ATOM 36 CD ARG A 13 2.770 -3.317 -3.526 1.00 0.00 C ATOM 37 NE ARG A 13 3.705 -3.423 -2.405 1.00 0.00 N ATOM 38 CZ ARG A 13 3.341 -3.495 -1.127 1.00 0.00 C ATOM 39 NH1 ARG A 13 2.050 -3.577 -0.795 1.00 0.00 N ATOM 40 NH2 ARG A 13 4.266 -3.505 -0.179 1.00 0.00 N ATOM 0 H ARG A 13 0.528 -1.621 -6.157 1.00 0.00 H new ATOM 0 HA ARG A 13 3.243 -2.443 -6.926 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.216 -4.247 -5.571 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.464 -4.876 -6.629 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.293 -5.199 -4.423 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.196 -3.834 -5.049 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.684 -2.273 -3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.780 -3.637 -3.201 1.00 0.00 H new ATOM 0 HE ARG A 13 4.702 -3.443 -2.618 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.336 -3.585 -1.523 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.778 -3.632 0.187 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.254 -3.458 -0.430 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.991 -3.560 0.802 1.00 0.00 H new ATOM 54 N SER A 14 1.974 -3.813 -8.937 1.00 0.00 N ATOM 55 CA SER A 14 1.332 -4.041 -10.203 1.00 0.00 C ATOM 56 C SER A 14 0.576 -5.373 -10.181 1.00 0.00 C ATOM 57 O SER A 14 1.115 -6.391 -9.735 1.00 0.00 O ATOM 58 CB SER A 14 2.366 -4.014 -11.338 1.00 0.00 C ATOM 59 OG SER A 14 1.742 -4.034 -12.609 1.00 0.00 O ATOM 0 H SER A 14 2.820 -4.360 -8.775 1.00 0.00 H new ATOM 0 HA SER A 14 0.611 -3.243 -10.382 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.983 -3.120 -11.248 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.032 -4.872 -11.245 1.00 0.00 H new ATOM 0 HG SER A 14 2.427 -4.014 -13.310 1.00 0.00 H new ATOM 65 N PRO A 15 -0.700 -5.384 -10.620 1.00 0.00 N ATOM 66 CA PRO A 15 -1.411 -4.199 -11.084 1.00 0.00 C ATOM 67 C PRO A 15 -2.298 -3.582 -9.990 1.00 0.00 C ATOM 68 O PRO A 15 -3.039 -2.630 -10.238 1.00 0.00 O ATOM 69 CB PRO A 15 -2.282 -4.776 -12.195 1.00 0.00 C ATOM 70 CG PRO A 15 -2.609 -6.174 -11.743 1.00 0.00 C ATOM 71 CD PRO A 15 -1.542 -6.584 -10.739 1.00 0.00 C ATOM 0 HA PRO A 15 -0.740 -3.396 -11.390 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.187 -4.184 -12.336 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.754 -4.782 -13.148 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.599 -6.210 -11.288 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.623 -6.859 -12.591 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.980 -6.863 -9.781 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.969 -7.442 -11.090 1.00 0.00 H new ATOM 79 N CYS A 16 -2.206 -4.121 -8.784 1.00 0.00 N ATOM 80 CA CYS A 16 -3.063 -3.650 -7.676 1.00 0.00 C ATOM 81 C CYS A 16 -2.252 -2.912 -6.612 1.00 0.00 C ATOM 82 O CYS A 16 -1.288 -3.464 -6.069 1.00 0.00 O ATOM 83 CB CYS A 16 -3.831 -4.820 -7.005 1.00 0.00 C ATOM 84 SG CYS A 16 -4.221 -6.218 -8.114 1.00 0.00 S ATOM 0 H CYS A 16 -1.562 -4.873 -8.537 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.783 -2.961 -8.119 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.239 -5.192 -6.169 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.762 -4.434 -6.589 1.00 0.00 H new ATOM 89 N PRO A 17 -2.600 -1.642 -6.307 1.00 0.00 N ATOM 90 CA PRO A 17 -3.654 -0.879 -6.982 1.00 0.00 C ATOM 91 C PRO A 17 -3.071 -0.035 -8.126 1.00 0.00 C ATOM 92 O PRO A 17 -1.858 -0.006 -8.313 1.00 0.00 O ATOM 93 CB PRO A 17 -4.171 0.053 -5.852 1.00 0.00 C ATOM 94 CG PRO A 17 -3.222 -0.133 -4.695 1.00 0.00 C ATOM 95 CD PRO A 17 -2.024 -0.857 -5.235 1.00 0.00 C ATOM 0 HA PRO A 17 -4.423 -1.510 -7.427 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.188 1.092 -6.180 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.190 -0.208 -5.567 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.935 0.829 -4.271 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.693 -0.705 -3.896 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.262 -0.168 -5.599 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.552 -1.484 -4.479 1.00 0.00 H new ATOM 103 N PRO A 18 -3.914 0.671 -8.907 1.00 0.00 N ATOM 104 CA PRO A 18 -5.363 0.642 -8.787 1.00 0.00 C ATOM 105 C PRO A 18 -6.039 -0.156 -9.917 1.00 0.00 C ATOM 106 O PRO A 18 -7.264 -0.220 -9.995 1.00 0.00 O ATOM 107 CB PRO A 18 -5.684 2.119 -8.947 1.00 0.00 C ATOM 108 CG PRO A 18 -4.689 2.602 -9.977 1.00 0.00 C ATOM 109 CD PRO A 18 -3.504 1.647 -9.924 1.00 0.00 C ATOM 0 HA PRO A 18 -5.708 0.170 -7.867 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.710 2.270 -9.282 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.574 2.655 -8.004 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.135 2.610 -10.972 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.373 3.623 -9.761 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.324 1.173 -10.889 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.584 2.160 -9.644 1.00 0.00 H new ATOM 117 N PHE A 19 -5.237 -0.771 -10.772 1.00 0.00 N ATOM 118 CA PHE A 19 -5.752 -1.483 -11.942 1.00 0.00 C ATOM 119 C PHE A 19 -6.044 -2.941 -11.618 1.00 0.00 C ATOM 120 O PHE A 19 -5.740 -3.836 -12.405 1.00 0.00 O ATOM 121 CB PHE A 19 -4.746 -1.395 -13.097 1.00 0.00 C ATOM 122 CG PHE A 19 -4.393 0.013 -13.488 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.121 0.510 -13.262 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.335 0.839 -14.075 1.00 0.00 C ATOM 125 CE1 PHE A 19 -2.795 1.805 -13.615 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.015 2.133 -14.432 1.00 0.00 C ATOM 127 CZ PHE A 19 -3.744 2.617 -14.200 1.00 0.00 C ATOM 0 H PHE A 19 -4.221 -0.794 -10.681 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.687 -1.008 -12.240 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.835 -1.923 -12.814 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.157 -1.911 -13.965 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.375 -0.122 -12.804 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.333 0.467 -14.256 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.799 2.181 -13.433 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.759 2.766 -14.893 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.493 3.630 -14.476 1.00 0.00 H new ATOM 137 N CYS A 20 -6.659 -3.173 -10.480 1.00 0.00 N ATOM 138 CA CYS A 20 -6.962 -4.523 -10.058 1.00 0.00 C ATOM 139 C CYS A 20 -8.394 -4.890 -10.428 1.00 0.00 C ATOM 140 O CYS A 20 -9.315 -4.749 -9.621 1.00 0.00 O ATOM 141 CB CYS A 20 -6.752 -4.664 -8.559 1.00 0.00 C ATOM 142 SG CYS A 20 -6.243 -6.327 -8.038 1.00 0.00 S ATOM 0 H CYS A 20 -6.959 -2.446 -9.831 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.287 -5.207 -10.573 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.996 -3.947 -8.239 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.677 -4.401 -8.047 1.00 0.00 H new HETATM 147 N NH2 A 21 -8.583 -5.346 -11.647 1.00 0.00 N TER 150 NH2 A 21