USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 -36:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.318 0.862 -3.351 1.00 0.00 N ATOM 11 CA PHE A 12 3.535 0.187 -2.892 1.00 0.00 C ATOM 12 C PHE A 12 4.658 1.201 -2.718 1.00 0.00 C ATOM 13 O PHE A 12 4.452 2.401 -2.926 1.00 0.00 O ATOM 14 CB PHE A 12 3.965 -0.940 -3.856 1.00 0.00 C ATOM 15 CG PHE A 12 3.107 -2.178 -3.768 1.00 0.00 C ATOM 16 CD1 PHE A 12 1.832 -2.204 -4.306 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.585 -3.318 -3.146 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.052 -3.340 -4.223 1.00 0.00 C ATOM 19 CE2 PHE A 12 2.810 -4.457 -3.059 1.00 0.00 C ATOM 20 CZ PHE A 12 1.542 -4.468 -3.598 1.00 0.00 C ATOM 0 HA PHE A 12 3.318 -0.277 -1.930 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.937 -0.562 -4.878 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.000 -1.211 -3.645 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.442 -1.324 -4.797 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.579 -3.317 -2.723 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.059 -3.346 -4.647 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.197 -5.338 -2.569 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.933 -5.358 -3.531 1.00 0.00 H new ATOM 30 N ARG A 13 5.834 0.737 -2.328 1.00 0.00 N ATOM 31 CA ARG A 13 6.964 1.647 -2.142 1.00 0.00 C ATOM 32 C ARG A 13 7.580 2.002 -3.479 1.00 0.00 C ATOM 33 O ARG A 13 8.052 1.127 -4.207 1.00 0.00 O ATOM 34 CB ARG A 13 8.053 1.080 -1.198 1.00 0.00 C ATOM 35 CG ARG A 13 7.730 1.173 0.298 1.00 0.00 C ATOM 36 CD ARG A 13 6.666 0.175 0.749 1.00 0.00 C ATOM 37 NE ARG A 13 7.065 -1.218 0.511 1.00 0.00 N ATOM 38 CZ ARG A 13 7.813 -1.951 1.348 1.00 0.00 C ATOM 39 NH1 ARG A 13 8.301 -1.413 2.463 1.00 0.00 N ATOM 40 NH2 ARG A 13 8.080 -3.219 1.058 1.00 0.00 N ATOM 0 H ARG A 13 6.035 -0.244 -2.136 1.00 0.00 H new ATOM 0 HA ARG A 13 6.563 2.542 -1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.224 0.034 -1.453 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.987 1.610 -1.386 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.642 1.005 0.871 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.391 2.183 0.527 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.467 0.316 1.811 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.735 0.378 0.221 1.00 0.00 H new ATOM 0 HE ARG A 13 6.751 -1.660 -0.353 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.107 -0.437 2.686 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.869 -1.977 3.095 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.716 -3.633 0.200 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.649 -3.779 1.693 1.00 0.00 H new ATOM 54 N SER A 14 7.556 3.277 -3.809 1.00 0.00 N ATOM 55 CA SER A 14 8.136 3.751 -5.047 1.00 0.00 C ATOM 56 C SER A 14 9.664 3.746 -4.950 1.00 0.00 C ATOM 57 O SER A 14 10.220 3.942 -3.863 1.00 0.00 O ATOM 58 CB SER A 14 7.618 5.151 -5.360 1.00 0.00 C ATOM 59 OG SER A 14 6.198 5.151 -5.436 1.00 0.00 O ATOM 0 H SER A 14 7.138 4.007 -3.232 1.00 0.00 H new ATOM 0 HA SER A 14 7.843 3.084 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.947 5.848 -4.589 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.039 5.498 -6.304 1.00 0.00 H new ATOM 0 HG SER A 14 5.892 4.308 -5.831 1.00 0.00 H new ATOM 65 N PRO A 15 10.370 3.525 -6.075 1.00 0.00 N ATOM 66 CA PRO A 15 9.752 3.310 -7.393 1.00 0.00 C ATOM 67 C PRO A 15 9.100 1.924 -7.522 1.00 0.00 C ATOM 68 O PRO A 15 9.711 0.901 -7.202 1.00 0.00 O ATOM 69 CB PRO A 15 10.933 3.432 -8.353 1.00 0.00 C ATOM 70 CG PRO A 15 12.118 3.024 -7.547 1.00 0.00 C ATOM 71 CD PRO A 15 11.840 3.467 -6.140 1.00 0.00 C ATOM 0 HA PRO A 15 8.946 4.018 -7.585 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.805 2.788 -9.223 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.038 4.451 -8.724 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.267 1.945 -7.593 1.00 0.00 H new ATOM 0 HG3 PRO A 15 13.027 3.488 -7.929 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.245 2.765 -5.412 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.289 4.438 -5.930 1.00 0.00 H new ATOM 79 N CYS A 16 7.867 1.902 -7.992 1.00 0.00 N ATOM 80 CA CYS A 16 7.128 0.668 -8.151 1.00 0.00 C ATOM 81 C CYS A 16 6.572 0.562 -9.597 1.00 0.00 C ATOM 82 O CYS A 16 5.765 1.401 -10.009 1.00 0.00 O ATOM 83 CB CYS A 16 5.979 0.663 -7.138 1.00 0.00 C ATOM 84 SG CYS A 16 5.362 2.343 -6.735 1.00 0.00 S ATOM 0 H CYS A 16 7.353 2.737 -8.273 1.00 0.00 H new ATOM 0 HA CYS A 16 7.782 -0.187 -7.976 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.157 0.067 -7.534 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.313 0.176 -6.222 1.00 0.00 H new ATOM 89 N ALA A 17 7.008 -0.453 -10.371 1.00 0.00 N ATOM 90 CA ALA A 17 6.545 -0.614 -11.737 1.00 0.00 C ATOM 91 C ALA A 17 6.127 -2.058 -12.008 1.00 0.00 C ATOM 92 O ALA A 17 6.654 -2.986 -11.396 1.00 0.00 O ATOM 93 CB ALA A 17 7.633 -0.182 -12.713 1.00 0.00 C ATOM 0 H ALA A 17 7.675 -1.161 -10.063 1.00 0.00 H new ATOM 0 HA ALA A 17 5.670 0.021 -11.879 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.275 -0.307 -13.735 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.881 0.865 -12.541 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.521 -0.795 -12.562 1.00 0.00 H new ATOM 99 N PRO A 18 5.157 -2.266 -12.916 1.00 0.00 N ATOM 100 CA PRO A 18 4.460 -1.183 -13.587 1.00 0.00 C ATOM 101 C PRO A 18 3.231 -0.716 -12.799 1.00 0.00 C ATOM 102 O PRO A 18 2.717 0.381 -13.020 1.00 0.00 O ATOM 103 CB PRO A 18 4.058 -1.798 -14.925 1.00 0.00 C ATOM 104 CG PRO A 18 3.980 -3.278 -14.686 1.00 0.00 C ATOM 105 CD PRO A 18 4.709 -3.582 -13.390 1.00 0.00 C ATOM 0 HA PRO A 18 5.078 -0.291 -13.692 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.099 -1.405 -15.264 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.790 -1.565 -15.699 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.940 -3.600 -14.623 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.433 -3.822 -15.515 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.052 -4.064 -12.666 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.551 -4.255 -13.554 1.00 0.00 H new ATOM 113 N PHE A 19 2.768 -1.555 -11.877 1.00 0.00 N ATOM 114 CA PHE A 19 1.641 -1.211 -11.023 1.00 0.00 C ATOM 115 C PHE A 19 2.144 -0.948 -9.619 1.00 0.00 C ATOM 116 O PHE A 19 3.126 -1.551 -9.185 1.00 0.00 O ATOM 117 CB PHE A 19 0.584 -2.331 -10.993 1.00 0.00 C ATOM 118 CG PHE A 19 0.290 -2.960 -12.328 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.390 -4.334 -12.495 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.086 -2.183 -13.413 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.120 -4.920 -13.714 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.356 -2.764 -14.636 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.250 -4.134 -14.787 1.00 0.00 C ATOM 0 H PHE A 19 3.159 -2.481 -11.704 1.00 0.00 H new ATOM 0 HA PHE A 19 1.166 -0.318 -11.430 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.919 -3.109 -10.307 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.343 -1.926 -10.587 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.683 -4.953 -11.660 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.169 -1.112 -13.300 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.198 -5.991 -13.829 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.650 -2.149 -15.474 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.457 -4.589 -15.744 1.00 0.00 H new ATOM 133 N CYS A 20 1.492 -0.057 -8.911 1.00 0.00 N ATOM 134 CA CYS A 20 1.905 0.272 -7.578 1.00 0.00 C ATOM 135 C CYS A 20 0.712 0.220 -6.636 1.00 0.00 C ATOM 136 O CYS A 20 0.380 1.202 -5.979 1.00 0.00 O ATOM 137 CB CYS A 20 2.543 1.660 -7.567 1.00 0.00 C ATOM 138 SG CYS A 20 3.477 2.047 -6.058 1.00 0.00 S ATOM 0 H CYS A 20 0.672 0.451 -9.241 1.00 0.00 H new ATOM 0 HA CYS A 20 2.642 -0.454 -7.237 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.210 1.746 -8.424 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.760 2.407 -7.696 1.00 0.00 H new