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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 1.862 1.183 -3.167 1.00 0.00 N ATOM 11 CA PHE A 12 3.189 0.888 -2.618 1.00 0.00 C ATOM 12 C PHE A 12 4.073 2.128 -2.655 1.00 0.00 C ATOM 13 O PHE A 12 3.639 3.198 -3.087 1.00 0.00 O ATOM 14 CB PHE A 12 3.871 -0.266 -3.375 1.00 0.00 C ATOM 15 CG PHE A 12 3.170 -1.593 -3.228 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.124 -1.951 -4.067 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.566 -2.485 -2.245 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.492 -3.168 -3.924 1.00 0.00 C ATOM 19 CE2 PHE A 12 2.935 -3.702 -2.100 1.00 0.00 C ATOM 20 CZ PHE A 12 1.897 -4.043 -2.941 1.00 0.00 C ATOM 0 HA PHE A 12 3.051 0.579 -1.582 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.926 -0.011 -4.433 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.896 -0.366 -3.018 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.802 -1.269 -4.840 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.379 -2.224 -1.584 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.679 -3.435 -4.583 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.253 -4.388 -1.329 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.402 -4.996 -2.829 1.00 0.00 H new ATOM 30 N ARG A 13 5.301 1.988 -2.189 1.00 0.00 N ATOM 31 CA ARG A 13 6.249 3.092 -2.208 1.00 0.00 C ATOM 32 C ARG A 13 7.032 3.073 -3.515 1.00 0.00 C ATOM 33 O ARG A 13 7.375 2.000 -4.020 1.00 0.00 O ATOM 34 CB ARG A 13 7.210 3.016 -1.006 1.00 0.00 C ATOM 35 CG ARG A 13 8.210 4.156 -0.947 1.00 0.00 C ATOM 36 CD ARG A 13 9.148 4.004 0.232 1.00 0.00 C ATOM 37 NE ARG A 13 10.188 5.037 0.238 1.00 0.00 N ATOM 38 CZ ARG A 13 10.959 5.337 1.290 1.00 0.00 C ATOM 39 NH1 ARG A 13 10.814 4.680 2.440 1.00 0.00 N ATOM 40 NH2 ARG A 13 11.875 6.289 1.189 1.00 0.00 N ATOM 0 H ARG A 13 5.667 1.122 -1.793 1.00 0.00 H new ATOM 0 HA ARG A 13 5.695 4.028 -2.134 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.626 3.010 -0.086 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.752 2.071 -1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.786 4.185 -1.872 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.679 5.105 -0.872 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.578 4.057 1.159 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.614 3.019 0.201 1.00 0.00 H new ATOM 0 HE ARG A 13 10.335 5.565 -0.622 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.113 3.944 2.522 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.404 4.913 3.238 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.992 6.793 0.310 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.463 6.518 1.990 1.00 0.00 H new ATOM 54 N SER A 14 7.298 4.245 -4.060 1.00 0.00 N ATOM 55 CA SER A 14 8.035 4.359 -5.306 1.00 0.00 C ATOM 56 C SER A 14 9.527 4.079 -5.074 1.00 0.00 C ATOM 57 O SER A 14 10.043 4.310 -3.976 1.00 0.00 O ATOM 58 CB SER A 14 7.835 5.756 -5.895 1.00 0.00 C ATOM 59 OG SER A 14 6.454 6.035 -6.073 1.00 0.00 O ATOM 0 H SER A 14 7.013 5.137 -3.657 1.00 0.00 H new ATOM 0 HA SER A 14 7.658 3.620 -6.013 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.279 6.501 -5.235 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.352 5.830 -6.852 1.00 0.00 H new ATOM 0 HG SER A 14 6.348 6.934 -6.449 1.00 0.00 H new ATOM 65 N PRO A 15 10.245 3.582 -6.099 1.00 0.00 N ATOM 66 CA PRO A 15 9.691 3.305 -7.420 1.00 0.00 C ATOM 67 C PRO A 15 8.989 1.944 -7.483 1.00 0.00 C ATOM 68 O PRO A 15 9.517 0.938 -7.005 1.00 0.00 O ATOM 69 CB PRO A 15 10.929 3.300 -8.342 1.00 0.00 C ATOM 70 CG PRO A 15 12.117 3.518 -7.445 1.00 0.00 C ATOM 71 CD PRO A 15 11.657 3.246 -6.044 1.00 0.00 C ATOM 0 HA PRO A 15 8.934 4.038 -7.699 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.013 2.354 -8.877 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.859 4.086 -9.094 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.936 2.853 -7.719 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.490 4.538 -7.538 1.00 0.00 H new ATOM 0 HD2 PRO A 15 11.815 2.205 -5.761 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.191 3.858 -5.317 1.00 0.00 H new ATOM 79 N CYS A 16 7.809 1.922 -8.065 1.00 0.00 N ATOM 80 CA CYS A 16 7.048 0.702 -8.203 1.00 0.00 C ATOM 81 C CYS A 16 6.563 0.549 -9.668 1.00 0.00 C ATOM 82 O CYS A 16 5.804 1.390 -10.153 1.00 0.00 O ATOM 83 CB CYS A 16 5.853 0.756 -7.244 1.00 0.00 C ATOM 84 SG CYS A 16 5.145 2.432 -7.041 1.00 0.00 S ATOM 0 H CYS A 16 7.353 2.747 -8.454 1.00 0.00 H new ATOM 0 HA CYS A 16 7.671 -0.158 -7.957 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.075 0.085 -7.609 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.165 0.383 -6.269 1.00 0.00 H new ATOM 89 N ALA A 17 7.001 -0.509 -10.377 1.00 0.00 N ATOM 90 CA ALA A 17 6.603 -0.700 -11.759 1.00 0.00 C ATOM 91 C ALA A 17 6.125 -2.129 -12.002 1.00 0.00 C ATOM 92 O ALA A 17 6.627 -3.070 -11.385 1.00 0.00 O ATOM 93 CB ALA A 17 7.758 -0.360 -12.691 1.00 0.00 C ATOM 0 H ALA A 17 7.623 -1.229 -10.009 1.00 0.00 H new ATOM 0 HA ALA A 17 5.771 -0.028 -11.969 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.447 -0.507 -13.725 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.050 0.680 -12.545 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.606 -1.009 -12.471 1.00 0.00 H new ATOM 99 N PRO A 18 5.137 -2.311 -12.897 1.00 0.00 N ATOM 100 CA PRO A 18 4.491 -1.219 -13.601 1.00 0.00 C ATOM 101 C PRO A 18 3.275 -0.701 -12.842 1.00 0.00 C ATOM 102 O PRO A 18 2.723 0.346 -13.170 1.00 0.00 O ATOM 103 CB PRO A 18 4.058 -1.852 -14.931 1.00 0.00 C ATOM 104 CG PRO A 18 4.172 -3.346 -14.743 1.00 0.00 C ATOM 105 CD PRO A 18 4.600 -3.601 -13.316 1.00 0.00 C ATOM 0 HA PRO A 18 5.151 -0.360 -13.723 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.036 -1.568 -15.183 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.694 -1.513 -15.749 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.217 -3.831 -14.948 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.898 -3.764 -15.440 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.761 -3.910 -12.693 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.350 -4.389 -13.255 1.00 0.00 H new ATOM 113 N PHE A 19 2.867 -1.445 -11.830 1.00 0.00 N ATOM 114 CA PHE A 19 1.729 -1.073 -11.019 1.00 0.00 C ATOM 115 C PHE A 19 2.206 -0.782 -9.611 1.00 0.00 C ATOM 116 O PHE A 19 3.286 -1.226 -9.218 1.00 0.00 O ATOM 117 CB PHE A 19 0.684 -2.199 -10.991 1.00 0.00 C ATOM 118 CG PHE A 19 0.480 -2.892 -12.313 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.632 -4.266 -12.414 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.148 -2.173 -13.453 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.459 -4.911 -13.620 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.027 -2.813 -14.664 1.00 0.00 C ATOM 123 CZ PHE A 19 0.132 -4.185 -14.749 1.00 0.00 C ATOM 0 H PHE A 19 3.314 -2.318 -11.551 1.00 0.00 H new ATOM 0 HA PHE A 19 1.261 -0.187 -11.448 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.985 -2.939 -10.249 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.269 -1.786 -10.660 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.890 -4.839 -11.536 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.025 -1.102 -13.392 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.579 -5.983 -13.682 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.288 -2.243 -15.544 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.001 -4.687 -15.696 1.00 0.00 H new ATOM 133 N CYS A 20 1.431 -0.038 -8.855 1.00 0.00 N ATOM 134 CA CYS A 20 1.812 0.286 -7.514 1.00 0.00 C ATOM 135 C CYS A 20 0.661 0.011 -6.559 1.00 0.00 C ATOM 136 O CYS A 20 0.199 0.902 -5.851 1.00 0.00 O ATOM 137 CB CYS A 20 2.235 1.750 -7.442 1.00 0.00 C ATOM 138 SG CYS A 20 3.382 2.126 -6.087 1.00 0.00 S ATOM 0 H CYS A 20 0.536 0.350 -9.152 1.00 0.00 H new ATOM 0 HA CYS A 20 2.655 -0.338 -7.218 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.702 2.029 -8.387 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.345 2.369 -7.332 1.00 0.00 H new