USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 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 7 SER OG : rot 180:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 75 N GLY A 5 8.048 -0.906 7.307 1.00 10.20 N ATOM 76 CA GLY A 5 8.988 -0.295 8.229 1.00 52.02 C ATOM 77 C GLY A 5 9.264 1.158 7.897 1.00 41.01 C ATOM 78 O GLY A 5 10.275 1.718 8.322 1.00 52.10 O ATOM 0 HA2 GLY A 5 8.595 -0.364 9.243 1.00 52.02 H new ATOM 0 HA3 GLY A 5 9.924 -0.853 8.211 1.00 52.02 H new ATOM 82 N PHE A 6 8.365 1.770 7.134 1.00 51.42 N ATOM 83 CA PHE A 6 8.518 3.167 6.743 1.00 60.25 C ATOM 84 C PHE A 6 8.180 4.097 7.904 1.00 51.23 C ATOM 85 O PHE A 6 7.213 3.873 8.632 1.00 52.05 O ATOM 86 CB PHE A 6 7.622 3.484 5.543 1.00 24.40 C ATOM 87 CG PHE A 6 8.140 4.605 4.688 1.00 12.13 C ATOM 88 CD1 PHE A 6 9.186 4.395 3.805 1.00 70.43 C ATOM 89 CD2 PHE A 6 7.580 5.870 4.769 1.00 41.10 C ATOM 90 CE1 PHE A 6 9.664 5.424 3.016 1.00 2.34 C ATOM 91 CE2 PHE A 6 8.054 6.903 3.983 1.00 52.50 C ATOM 92 CZ PHE A 6 9.098 6.681 3.107 1.00 71.35 C ATOM 0 H PHE A 6 7.523 1.321 6.774 1.00 51.42 H new ATOM 0 HA PHE A 6 9.559 3.328 6.463 1.00 60.25 H new ATOM 0 HB2 PHE A 6 7.518 2.588 4.930 1.00 24.40 H new ATOM 0 HB3 PHE A 6 6.626 3.742 5.902 1.00 24.40 H new ATOM 0 HD1 PHE A 6 9.634 3.415 3.732 1.00 70.43 H new ATOM 0 HD2 PHE A 6 6.764 6.050 5.454 1.00 41.10 H new ATOM 0 HE1 PHE A 6 10.479 5.246 2.330 1.00 2.34 H new ATOM 0 HE2 PHE A 6 7.608 7.884 4.054 1.00 52.50 H new ATOM 0 HZ PHE A 6 9.471 7.488 2.494 1.00 71.35 H new ATOM 102 N SER A 7 8.985 5.142 8.071 1.00 74.13 N ATOM 103 CA SER A 7 8.774 6.105 9.146 1.00 63.44 C ATOM 104 C SER A 7 7.494 6.902 8.918 1.00 52.11 C ATOM 105 O SER A 7 6.969 6.978 7.807 1.00 75.21 O ATOM 106 CB SER A 7 9.969 7.055 9.249 1.00 71.23 C ATOM 107 OG SER A 7 10.778 6.985 8.087 1.00 15.30 O ATOM 0 H SER A 7 9.789 5.343 7.476 1.00 74.13 H new ATOM 0 HA SER A 7 8.675 5.553 10.081 1.00 63.44 H new ATOM 0 HB2 SER A 7 9.615 8.076 9.388 1.00 71.23 H new ATOM 0 HB3 SER A 7 10.564 6.802 10.126 1.00 71.23 H new ATOM 0 HG SER A 7 11.534 7.602 8.177 1.00 15.30 H new ATOM 113 N PRO A 8 6.978 7.512 9.995 1.00 2.14 N ATOM 114 CA PRO A 8 5.753 8.316 9.940 1.00 64.42 C ATOM 115 C PRO A 8 5.950 9.620 9.174 1.00 32.41 C ATOM 116 O PRO A 8 6.994 10.263 9.281 1.00 21.23 O ATOM 117 CB PRO A 8 5.449 8.601 11.413 1.00 61.14 C ATOM 118 CG PRO A 8 6.770 8.511 12.097 1.00 75.35 C ATOM 119 CD PRO A 8 7.551 7.465 11.351 1.00 65.20 C ATOM 0 HA PRO A 8 4.949 7.798 9.418 1.00 64.42 H new ATOM 0 HB2 PRO A 8 5.003 9.587 11.542 1.00 61.14 H new ATOM 0 HB3 PRO A 8 4.743 7.877 11.819 1.00 61.14 H new ATOM 0 HG2 PRO A 8 7.286 9.471 12.078 1.00 75.35 H new ATOM 0 HG3 PRO A 8 6.649 8.235 13.145 1.00 75.35 H new ATOM 0 HD2 PRO A 8 8.618 7.689 11.344 1.00 65.20 H new ATOM 0 HD3 PRO A 8 7.435 6.479 11.802 1.00 65.20 H new ATOM 127 N PHE A 9 4.939 10.005 8.402 1.00 63.23 N ATOM 128 CA PHE A 9 5.002 11.233 7.617 1.00 35.44 C ATOM 129 C PHE A 9 3.644 11.930 7.590 1.00 64.43 C ATOM 130 O PHE A 9 3.056 12.204 8.635 1.00 52.34 O ATOM 131 CB PHE A 9 5.460 10.928 6.190 1.00 44.22 C ATOM 132 CG PHE A 9 6.855 11.401 5.895 1.00 41.12 C ATOM 133 CD1 PHE A 9 7.068 12.550 5.150 1.00 24.12 C ATOM 134 CD2 PHE A 9 7.953 10.696 6.362 1.00 50.44 C ATOM 135 CE1 PHE A 9 8.351 12.988 4.877 1.00 14.12 C ATOM 136 CE2 PHE A 9 9.237 11.130 6.092 1.00 23.12 C ATOM 137 CZ PHE A 9 9.436 12.276 5.348 1.00 4.41 C ATOM 0 H PHE A 9 4.067 9.485 8.303 1.00 63.23 H new ATOM 0 HA PHE A 9 5.724 11.900 8.088 1.00 35.44 H new ATOM 0 HB2 PHE A 9 5.406 9.852 6.022 1.00 44.22 H new ATOM 0 HB3 PHE A 9 4.770 11.396 5.488 1.00 44.22 H new ATOM 0 HD1 PHE A 9 6.222 13.110 4.778 1.00 24.12 H new ATOM 0 HD2 PHE A 9 7.804 9.798 6.943 1.00 50.44 H new ATOM 0 HE1 PHE A 9 8.504 13.886 4.296 1.00 14.12 H new ATOM 0 HE2 PHE A 9 10.085 10.573 6.463 1.00 23.12 H new ATOM 0 HZ PHE A 9 10.439 12.615 5.135 1.00 4.41 H new