USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.703 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 1.970 2.388 -5.068 1.00 0.00 N ATOM 11 CA PHE A 12 1.389 1.805 -6.262 1.00 0.00 C ATOM 12 C PHE A 12 2.301 0.758 -6.843 1.00 0.00 C ATOM 13 O PHE A 12 3.524 0.843 -6.711 1.00 0.00 O ATOM 14 CB PHE A 12 1.065 2.891 -7.291 1.00 0.00 C ATOM 15 CG PHE A 12 -0.164 3.673 -6.937 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.188 4.495 -5.821 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.305 3.563 -7.702 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.330 5.184 -5.478 1.00 0.00 C ATOM 19 CE2 PHE A 12 -2.450 4.254 -7.366 1.00 0.00 C ATOM 20 CZ PHE A 12 -2.463 5.062 -6.251 1.00 0.00 C ATOM 0 HA PHE A 12 0.455 1.316 -5.986 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.912 3.571 -7.375 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.929 2.430 -8.269 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.699 4.596 -5.213 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.302 2.928 -8.575 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.337 5.819 -4.604 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.336 4.162 -7.977 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.361 5.599 -5.983 1.00 0.00 H new ATOM 30 N ARG A 13 1.710 -0.228 -7.485 1.00 0.00 N ATOM 31 CA ARG A 13 2.456 -1.349 -8.026 1.00 0.00 C ATOM 32 C ARG A 13 1.537 -2.224 -8.869 1.00 0.00 C ATOM 33 O ARG A 13 0.334 -1.991 -8.900 1.00 0.00 O ATOM 34 CB ARG A 13 3.186 -2.191 -6.929 1.00 0.00 C ATOM 35 CG ARG A 13 2.294 -3.009 -5.957 1.00 0.00 C ATOM 36 CD ARG A 13 1.962 -2.260 -4.637 1.00 0.00 C ATOM 37 NE ARG A 13 1.228 -3.112 -3.681 1.00 0.00 N ATOM 38 CZ ARG A 13 0.646 -2.668 -2.560 1.00 0.00 C ATOM 39 NH1 ARG A 13 0.654 -1.370 -2.268 1.00 0.00 N ATOM 40 NH2 ARG A 13 0.041 -3.523 -1.747 1.00 0.00 N ATOM 0 H ARG A 13 0.704 -0.277 -7.647 1.00 0.00 H new ATOM 0 HA ARG A 13 3.244 -0.937 -8.657 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.865 -2.882 -7.429 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.801 -1.514 -6.336 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.363 -3.268 -6.462 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.797 -3.946 -5.717 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.887 -1.913 -4.176 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.367 -1.375 -4.863 1.00 0.00 H new ATOM 0 HE ARG A 13 1.159 -4.108 -3.889 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.105 -0.708 -2.899 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.209 -1.037 -1.413 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.020 -4.517 -1.976 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.403 -3.187 -0.892 1.00 0.00 H new ATOM 54 N SER A 14 2.086 -3.220 -9.548 1.00 0.00 N ATOM 55 CA SER A 14 1.279 -4.064 -10.387 1.00 0.00 C ATOM 56 C SER A 14 0.926 -5.353 -9.655 1.00 0.00 C ATOM 57 O SER A 14 1.741 -5.889 -8.904 1.00 0.00 O ATOM 58 CB SER A 14 2.030 -4.381 -11.675 1.00 0.00 C ATOM 59 OG SER A 14 2.494 -3.193 -12.289 1.00 0.00 O ATOM 0 H SER A 14 3.078 -3.455 -9.529 1.00 0.00 H new ATOM 0 HA SER A 14 0.356 -3.540 -10.633 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.873 -5.037 -11.458 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.375 -4.919 -12.361 1.00 0.00 H new ATOM 0 HG SER A 14 2.975 -3.417 -13.113 1.00 0.00 H new ATOM 65 N PRO A 15 -0.302 -5.853 -9.840 1.00 0.00 N ATOM 66 CA PRO A 15 -1.309 -5.210 -10.674 1.00 0.00 C ATOM 67 C PRO A 15 -2.226 -4.275 -9.878 1.00 0.00 C ATOM 68 O PRO A 15 -2.967 -3.483 -10.449 1.00 0.00 O ATOM 69 CB PRO A 15 -2.105 -6.398 -11.197 1.00 0.00 C ATOM 70 CG PRO A 15 -2.012 -7.439 -10.119 1.00 0.00 C ATOM 71 CD PRO A 15 -0.792 -7.118 -9.280 1.00 0.00 C ATOM 0 HA PRO A 15 -0.866 -4.580 -11.445 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.142 -6.123 -11.390 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.692 -6.766 -12.136 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.912 -7.436 -9.504 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.927 -8.435 -10.554 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.048 -7.016 -8.225 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.040 -7.904 -9.351 1.00 0.00 H new ATOM 79 N CYS A 16 -2.150 -4.354 -8.563 1.00 0.00 N ATOM 80 CA CYS A 16 -3.034 -3.556 -7.709 1.00 0.00 C ATOM 81 C CYS A 16 -2.234 -2.875 -6.603 1.00 0.00 C ATOM 82 O CYS A 16 -1.320 -3.480 -6.035 1.00 0.00 O ATOM 83 CB CYS A 16 -4.141 -4.442 -7.071 1.00 0.00 C ATOM 84 SG CYS A 16 -4.620 -5.908 -8.065 1.00 0.00 S ATOM 0 H CYS A 16 -1.496 -4.953 -8.059 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.505 -2.799 -8.336 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.798 -4.780 -6.093 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.026 -3.829 -6.904 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.545 -6.573 -7.439 1.00 0.00 H new ATOM 89 N PRO A 17 -2.542 -1.599 -6.285 1.00 0.00 N ATOM 90 CA PRO A 17 -3.569 -0.802 -6.981 1.00 0.00 C ATOM 91 C PRO A 17 -2.975 -0.007 -8.172 1.00 0.00 C ATOM 92 O PRO A 17 -1.761 -0.018 -8.386 1.00 0.00 O ATOM 93 CB PRO A 17 -4.000 0.159 -5.872 1.00 0.00 C ATOM 94 CG PRO A 17 -2.735 0.446 -5.141 1.00 0.00 C ATOM 95 CD PRO A 17 -1.934 -0.836 -5.169 1.00 0.00 C ATOM 0 HA PRO A 17 -4.369 -1.404 -7.411 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.442 1.068 -6.280 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.746 -0.293 -5.219 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.186 1.259 -5.616 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.939 0.756 -4.116 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.875 -0.644 -5.344 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.009 -1.377 -4.225 1.00 0.00 H new ATOM 103 N PRO A 18 -3.823 0.710 -8.954 1.00 0.00 N ATOM 104 CA PRO A 18 -5.261 0.751 -8.776 1.00 0.00 C ATOM 105 C PRO A 18 -6.019 -0.028 -9.866 1.00 0.00 C ATOM 106 O PRO A 18 -7.244 0.002 -9.911 1.00 0.00 O ATOM 107 CB PRO A 18 -5.520 2.241 -8.938 1.00 0.00 C ATOM 108 CG PRO A 18 -4.539 2.673 -10.001 1.00 0.00 C ATOM 109 CD PRO A 18 -3.427 1.624 -10.030 1.00 0.00 C ATOM 0 HA PRO A 18 -5.591 0.305 -7.838 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.548 2.436 -9.242 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.357 2.778 -8.003 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.028 2.744 -10.972 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.134 3.659 -9.775 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.373 1.117 -10.993 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.448 2.066 -9.847 1.00 0.00 H new ATOM 117 N PHE A 19 -5.289 -0.715 -10.735 1.00 0.00 N ATOM 118 CA PHE A 19 -5.910 -1.458 -11.826 1.00 0.00 C ATOM 119 C PHE A 19 -6.035 -2.922 -11.466 1.00 0.00 C ATOM 120 O PHE A 19 -5.311 -3.770 -11.986 1.00 0.00 O ATOM 121 CB PHE A 19 -5.110 -1.300 -13.123 1.00 0.00 C ATOM 122 CG PHE A 19 -4.908 0.126 -13.534 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.643 0.688 -13.524 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.980 0.907 -13.923 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.452 2.003 -13.894 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.796 2.222 -14.294 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.531 2.770 -14.279 1.00 0.00 C ATOM 0 H PHE A 19 -4.271 -0.774 -10.707 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.907 -1.048 -11.987 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.137 -1.775 -13.000 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.624 -1.831 -13.924 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.796 0.090 -13.223 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.973 0.482 -13.936 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.460 2.430 -13.882 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.642 2.822 -14.596 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.385 3.800 -14.569 1.00 0.00 H new