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= 0.0157 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.868 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 1.814 2.134 -4.502 1.00 0.00 N ATOM 11 CA PHE A 12 1.086 1.620 -5.638 1.00 0.00 C ATOM 12 C PHE A 12 1.974 0.723 -6.462 1.00 0.00 C ATOM 13 O PHE A 12 3.198 0.803 -6.370 1.00 0.00 O ATOM 14 CB PHE A 12 0.529 2.765 -6.488 1.00 0.00 C ATOM 15 CG PHE A 12 -0.788 3.296 -5.990 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.911 3.811 -4.706 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.909 3.259 -6.803 1.00 0.00 C ATOM 18 CE1 PHE A 12 -2.127 4.274 -4.246 1.00 0.00 C ATOM 19 CE2 PHE A 12 -3.127 3.725 -6.349 1.00 0.00 C ATOM 20 CZ PHE A 12 -3.236 4.228 -5.068 1.00 0.00 C ATOM 0 HA PHE A 12 0.243 1.032 -5.274 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.255 3.578 -6.509 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.408 2.419 -7.515 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.046 3.850 -4.061 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.829 2.861 -7.804 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.211 4.671 -3.245 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.992 3.696 -6.995 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.189 4.586 -4.708 1.00 0.00 H new ATOM 30 N ARG A 13 1.361 -0.128 -7.265 1.00 0.00 N ATOM 31 CA ARG A 13 2.104 -1.085 -8.074 1.00 0.00 C ATOM 32 C ARG A 13 1.164 -1.810 -9.035 1.00 0.00 C ATOM 33 O ARG A 13 -0.048 -1.659 -8.938 1.00 0.00 O ATOM 34 CB ARG A 13 2.937 -2.100 -7.225 1.00 0.00 C ATOM 35 CG ARG A 13 2.149 -3.043 -6.283 1.00 0.00 C ATOM 36 CD ARG A 13 1.984 -2.480 -4.851 1.00 0.00 C ATOM 37 NE ARG A 13 1.310 -3.430 -3.948 1.00 0.00 N ATOM 38 CZ ARG A 13 1.290 -3.309 -2.619 1.00 0.00 C ATOM 39 NH1 ARG A 13 1.911 -2.293 -2.038 1.00 0.00 N ATOM 40 NH2 ARG A 13 0.654 -4.207 -1.877 1.00 0.00 N ATOM 0 H ARG A 13 0.348 -0.178 -7.376 1.00 0.00 H new ATOM 0 HA ARG A 13 2.831 -0.512 -8.649 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.520 -2.716 -7.910 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.647 -1.534 -6.621 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.163 -3.229 -6.709 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.661 -4.004 -6.231 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.965 -2.232 -4.446 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.412 -1.553 -4.892 1.00 0.00 H new ATOM 0 HE ARG A 13 0.830 -4.228 -4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.404 -1.604 -2.606 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.896 -2.200 -1.022 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.179 -4.992 -2.322 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.640 -4.112 -0.862 1.00 0.00 H new ATOM 54 N SER A 14 1.705 -2.591 -9.955 1.00 0.00 N ATOM 55 CA SER A 14 0.882 -3.277 -10.915 1.00 0.00 C ATOM 56 C SER A 14 0.660 -4.736 -10.510 1.00 0.00 C ATOM 57 O SER A 14 1.589 -5.413 -10.055 1.00 0.00 O ATOM 58 CB SER A 14 1.520 -3.184 -12.300 1.00 0.00 C ATOM 59 OG SER A 14 2.915 -3.445 -12.237 1.00 0.00 O ATOM 0 H SER A 14 2.706 -2.760 -10.051 1.00 0.00 H new ATOM 0 HA SER A 14 -0.096 -2.796 -10.944 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.043 -3.897 -12.972 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.351 -2.191 -12.716 1.00 0.00 H new ATOM 0 HG SER A 14 3.301 -3.381 -13.136 1.00 0.00 H new ATOM 65 N PRO A 15 -0.579 -5.238 -10.655 1.00 0.00 N ATOM 66 CA PRO A 15 -1.704 -4.457 -11.149 1.00 0.00 C ATOM 67 C PRO A 15 -2.521 -3.802 -10.023 1.00 0.00 C ATOM 68 O PRO A 15 -3.348 -2.936 -10.277 1.00 0.00 O ATOM 69 CB PRO A 15 -2.542 -5.518 -11.851 1.00 0.00 C ATOM 70 CG PRO A 15 -2.329 -6.763 -11.045 1.00 0.00 C ATOM 71 CD PRO A 15 -0.970 -6.635 -10.386 1.00 0.00 C ATOM 0 HA PRO A 15 -1.386 -3.626 -11.778 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.595 -5.238 -11.877 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.223 -5.655 -12.884 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.112 -6.876 -10.295 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.367 -7.647 -11.682 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.024 -6.837 -9.316 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.253 -7.339 -10.808 1.00 0.00 H new ATOM 79 N CYS A 16 -2.268 -4.195 -8.789 1.00 0.00 N ATOM 80 CA CYS A 16 -3.074 -3.683 -7.665 1.00 0.00 C ATOM 81 C CYS A 16 -2.218 -2.927 -6.652 1.00 0.00 C ATOM 82 O CYS A 16 -1.236 -3.472 -6.139 1.00 0.00 O ATOM 83 CB CYS A 16 -3.837 -4.826 -6.935 1.00 0.00 C ATOM 84 SG CYS A 16 -4.329 -6.226 -8.007 1.00 0.00 S ATOM 0 H CYS A 16 -1.532 -4.851 -8.529 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.798 -2.994 -8.100 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.209 -5.207 -6.129 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.731 -4.409 -6.472 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.953 -7.118 -7.297 1.00 0.00 H new ATOM 89 N PRO A 17 -2.557 -1.645 -6.351 1.00 0.00 N ATOM 90 CA PRO A 17 -3.642 -0.888 -6.990 1.00 0.00 C ATOM 91 C PRO A 17 -3.104 0.045 -8.102 1.00 0.00 C ATOM 92 O PRO A 17 -1.890 0.188 -8.260 1.00 0.00 O ATOM 93 CB PRO A 17 -4.182 -0.043 -5.814 1.00 0.00 C ATOM 94 CG PRO A 17 -3.102 -0.065 -4.751 1.00 0.00 C ATOM 95 CD PRO A 17 -1.937 -0.851 -5.306 1.00 0.00 C ATOM 0 HA PRO A 17 -4.383 -1.526 -7.471 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.395 0.977 -6.133 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.114 -0.458 -5.431 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.794 0.949 -4.496 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.474 -0.525 -3.836 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.159 -0.198 -5.701 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.471 -1.477 -4.545 1.00 0.00 H new ATOM 103 N PRO A 18 -3.992 0.717 -8.876 1.00 0.00 N ATOM 104 CA PRO A 18 -5.437 0.596 -8.775 1.00 0.00 C ATOM 105 C PRO A 18 -6.055 -0.177 -9.956 1.00 0.00 C ATOM 106 O PRO A 18 -7.273 -0.213 -10.114 1.00 0.00 O ATOM 107 CB PRO A 18 -5.839 2.058 -8.867 1.00 0.00 C ATOM 108 CG PRO A 18 -4.869 2.643 -9.867 1.00 0.00 C ATOM 109 CD PRO A 18 -3.644 1.739 -9.869 1.00 0.00 C ATOM 0 HA PRO A 18 -5.763 0.056 -7.886 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.871 2.168 -9.201 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.762 2.554 -7.900 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.317 2.689 -10.859 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.597 3.662 -9.592 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.465 1.303 -10.852 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.740 2.282 -9.591 1.00 0.00 H new ATOM 117 N PHE A 19 -5.213 -0.802 -10.763 1.00 0.00 N ATOM 118 CA PHE A 19 -5.670 -1.508 -11.963 1.00 0.00 C ATOM 119 C PHE A 19 -6.042 -2.950 -11.633 1.00 0.00 C ATOM 120 O PHE A 19 -5.845 -3.860 -12.446 1.00 0.00 O ATOM 121 CB PHE A 19 -4.566 -1.487 -13.031 1.00 0.00 C ATOM 122 CG PHE A 19 -3.992 -0.119 -13.280 1.00 0.00 C ATOM 123 CD1 PHE A 19 -2.699 0.187 -12.883 1.00 0.00 C ATOM 124 CD2 PHE A 19 -4.746 0.862 -13.900 1.00 0.00 C ATOM 125 CE1 PHE A 19 -2.173 1.445 -13.100 1.00 0.00 C ATOM 126 CE2 PHE A 19 -4.223 2.122 -14.122 1.00 0.00 C ATOM 127 CZ PHE A 19 -2.936 2.413 -13.720 1.00 0.00 C ATOM 0 H PHE A 19 -4.205 -0.838 -10.613 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.556 -1.001 -12.346 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.763 -2.158 -12.725 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.969 -1.878 -13.965 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.097 -0.567 -12.399 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.755 0.640 -14.214 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.165 1.671 -12.785 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.821 2.878 -14.610 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.526 3.398 -13.890 1.00 0.00 H new