USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 1 ARG N :NH3+ -129:sc= -0.137 (180deg=-1.51) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.956 -0.573 -0.211 1.00 2.51 N ATOM 2 CA ARG A 1 1.620 -0.392 -1.496 1.00 43.41 C ATOM 3 C ARG A 1 2.413 -1.638 -1.879 1.00 3.14 C ATOM 4 O ARG A 1 3.644 -1.645 -1.878 1.00 5.15 O ATOM 5 CB ARG A 1 2.550 0.822 -1.447 1.00 51.45 C ATOM 6 CG ARG A 1 1.824 2.151 -1.579 1.00 12.23 C ATOM 7 CD ARG A 1 2.161 3.086 -0.428 1.00 15.13 C ATOM 8 NE ARG A 1 3.413 3.803 -0.653 1.00 70.30 N ATOM 9 CZ ARG A 1 3.786 4.868 0.047 1.00 24.02 C ATOM 10 NH1 ARG A 1 3.008 5.337 1.012 1.00 11.24 N ATOM 11 NH2 ARG A 1 4.941 5.466 -0.217 1.00 61.21 N ATOM 0 H1 ARG A 1 -0.051 -0.328 -0.303 1.00 2.51 H new ATOM 0 H2 ARG A 1 1.045 -1.565 0.089 1.00 2.51 H new ATOM 0 H3 ARG A 1 1.399 0.045 0.499 1.00 2.51 H new ATOM 0 HA ARG A 1 0.853 -0.224 -2.252 1.00 43.41 H new ATOM 0 HB2 ARG A 1 3.100 0.810 -0.506 1.00 51.45 H new ATOM 0 HB3 ARG A 1 3.285 0.738 -2.247 1.00 51.45 H new ATOM 0 HG2 ARG A 1 2.095 2.623 -2.524 1.00 12.23 H new ATOM 0 HG3 ARG A 1 0.748 1.978 -1.606 1.00 12.23 H new ATOM 0 HD2 ARG A 1 1.351 3.804 -0.295 1.00 15.13 H new ATOM 0 HD3 ARG A 1 2.233 2.512 0.496 1.00 15.13 H new ATOM 0 HE ARG A 1 4.035 3.467 -1.388 1.00 70.30 H new ATOM 0 HH11 ARG A 1 2.120 4.880 1.219 1.00 11.24 H new ATOM 0 HH12 ARG A 1 3.297 6.155 1.548 1.00 11.24 H new ATOM 0 HH21 ARG A 1 5.543 5.108 -0.958 1.00 61.21 H new ATOM 0 HH22 ARG A 1 5.227 6.284 0.321 1.00 61.21 H new ATOM 25 N PRO A 2 1.693 -2.719 -2.213 1.00 54.53 N ATOM 26 CA PRO A 2 2.308 -3.990 -2.604 1.00 71.40 C ATOM 27 C PRO A 2 2.997 -3.908 -3.962 1.00 32.11 C ATOM 28 O PRO A 2 2.824 -2.950 -4.716 1.00 35.32 O ATOM 29 CB PRO A 2 1.121 -4.955 -2.664 1.00 52.12 C ATOM 30 CG PRO A 2 -0.060 -4.086 -2.929 1.00 70.34 C ATOM 31 CD PRO A 2 0.222 -2.782 -2.237 1.00 14.34 C ATOM 0 HA PRO A 2 3.089 -4.296 -1.908 1.00 71.40 H new ATOM 0 HB2 PRO A 2 1.252 -5.696 -3.453 1.00 52.12 H new ATOM 0 HB3 PRO A 2 1.008 -5.502 -1.728 1.00 52.12 H new ATOM 0 HG2 PRO A 2 -0.202 -3.937 -3.999 1.00 70.34 H new ATOM 0 HG3 PRO A 2 -0.973 -4.541 -2.546 1.00 70.34 H new ATOM 0 HD2 PRO A 2 -0.207 -1.939 -2.778 1.00 14.34 H new ATOM 0 HD3 PRO A 2 -0.197 -2.762 -1.231 1.00 14.34 H new ATOM 39 N PRO A 3 3.797 -4.935 -4.283 1.00 62.35 N ATOM 40 CA PRO A 3 4.528 -5.002 -5.553 1.00 34.53 C ATOM 41 C PRO A 3 3.601 -5.224 -6.744 1.00 22.05 C ATOM 42 O PRO A 3 2.685 -6.043 -6.686 1.00 22.22 O ATOM 43 CB PRO A 3 5.455 -6.206 -5.365 1.00 74.02 C ATOM 44 CG PRO A 3 4.770 -7.058 -4.353 1.00 55.20 C ATOM 45 CD PRO A 3 4.050 -6.110 -3.433 1.00 24.40 C ATOM 0 HA PRO A 3 5.053 -4.072 -5.771 1.00 34.53 H new ATOM 0 HB2 PRO A 3 5.600 -6.744 -6.302 1.00 74.02 H new ATOM 0 HB3 PRO A 3 6.441 -5.896 -5.019 1.00 74.02 H new ATOM 0 HG2 PRO A 3 4.071 -7.745 -4.830 1.00 55.20 H new ATOM 0 HG3 PRO A 3 5.489 -7.665 -3.803 1.00 55.20 H new ATOM 0 HD2 PRO A 3 3.122 -6.542 -3.058 1.00 24.40 H new ATOM 0 HD3 PRO A 3 4.657 -5.854 -2.564 1.00 24.40 H new ATOM 53 N GLY A 4 3.847 -4.488 -7.824 1.00 34.25 N ATOM 54 CA GLY A 4 3.026 -4.620 -9.013 1.00 53.20 C ATOM 55 C GLY A 4 1.959 -3.546 -9.103 1.00 64.24 C ATOM 56 O GLY A 4 1.423 -3.283 -10.180 1.00 2.42 O ATOM 0 H GLY A 4 4.600 -3.803 -7.896 1.00 34.25 H new ATOM 0 HA2 GLY A 4 3.662 -4.571 -9.897 1.00 53.20 H new ATOM 0 HA3 GLY A 4 2.551 -5.601 -9.016 1.00 53.20 H new ATOM 60 N PHE A 5 1.649 -2.926 -7.970 1.00 3.31 N ATOM 61 CA PHE A 5 0.638 -1.876 -7.925 1.00 33.31 C ATOM 62 C PHE A 5 1.202 -0.554 -8.437 1.00 22.34 C ATOM 63 O PHE A 5 2.369 -0.235 -8.208 1.00 71.32 O ATOM 64 CB PHE A 5 0.116 -1.702 -6.497 1.00 71.51 C ATOM 65 CG PHE A 5 -1.097 -0.822 -6.405 1.00 52.32 C ATOM 66 CD1 PHE A 5 -2.351 -1.309 -6.738 1.00 64.42 C ATOM 67 CD2 PHE A 5 -0.984 0.494 -5.986 1.00 51.24 C ATOM 68 CE1 PHE A 5 -3.469 -0.502 -6.655 1.00 11.45 C ATOM 69 CE2 PHE A 5 -2.099 1.306 -5.900 1.00 41.53 C ATOM 70 CZ PHE A 5 -3.343 0.808 -6.236 1.00 2.41 C ATOM 0 H PHE A 5 2.083 -3.132 -7.070 1.00 3.31 H new ATOM 0 HA PHE A 5 -0.187 -2.173 -8.573 1.00 33.31 H new ATOM 0 HB2 PHE A 5 -0.124 -2.682 -6.085 1.00 71.51 H new ATOM 0 HB3 PHE A 5 0.908 -1.281 -5.878 1.00 71.51 H new ATOM 0 HD1 PHE A 5 -2.455 -2.332 -7.067 1.00 64.42 H new ATOM 0 HD2 PHE A 5 -0.014 0.890 -5.724 1.00 51.24 H new ATOM 0 HE1 PHE A 5 -4.440 -0.895 -6.917 1.00 11.45 H new ATOM 0 HE2 PHE A 5 -1.998 2.329 -5.570 1.00 41.53 H new ATOM 0 HZ PHE A 5 -4.215 1.442 -6.171 1.00 2.41 H new ATOM 80 N SER A 6 0.365 0.210 -9.131 1.00 4.53 N ATOM 81 CA SER A 6 0.781 1.496 -9.679 1.00 41.02 C ATOM 82 C SER A 6 0.077 2.645 -8.964 1.00 52.11 C ATOM 83 O SER A 6 -0.958 2.469 -8.321 1.00 72.32 O ATOM 84 CB SER A 6 0.484 1.555 -11.179 1.00 33.22 C ATOM 85 OG SER A 6 0.020 0.304 -11.656 1.00 73.20 O ATOM 0 H SER A 6 -0.605 -0.039 -9.327 1.00 4.53 H new ATOM 0 HA SER A 6 1.855 1.599 -9.524 1.00 41.02 H new ATOM 0 HB2 SER A 6 -0.264 2.323 -11.375 1.00 33.22 H new ATOM 0 HB3 SER A 6 1.385 1.843 -11.720 1.00 33.22 H new ATOM 0 HG SER A 6 -0.164 0.368 -12.616 1.00 73.20 H new ATOM 91 N PRO A 7 0.651 3.852 -9.078 1.00 13.11 N ATOM 92 CA PRO A 7 0.096 5.055 -8.450 1.00 74.20 C ATOM 93 C PRO A 7 -1.206 5.503 -9.106 1.00 2.30 C ATOM 94 O PRO A 7 -1.350 5.444 -10.327 1.00 45.44 O ATOM 95 CB PRO A 7 1.190 6.103 -8.662 1.00 45.34 C ATOM 96 CG PRO A 7 1.932 5.638 -9.868 1.00 55.23 C ATOM 97 CD PRO A 7 1.885 4.136 -9.829 1.00 22.32 C ATOM 0 HA PRO A 7 -0.156 4.889 -7.403 1.00 74.20 H new ATOM 0 HB2 PRO A 7 0.764 7.094 -8.817 1.00 45.34 H new ATOM 0 HB3 PRO A 7 1.847 6.171 -7.795 1.00 45.34 H new ATOM 0 HG2 PRO A 7 1.473 6.019 -10.780 1.00 55.23 H new ATOM 0 HG3 PRO A 7 2.961 5.997 -9.855 1.00 55.23 H new ATOM 0 HD2 PRO A 7 1.852 3.709 -10.831 1.00 22.32 H new ATOM 0 HD3 PRO A 7 2.762 3.719 -9.333 1.00 22.32 H new ATOM 105 N PHE A 8 -2.152 5.952 -8.287 1.00 63.14 N ATOM 106 CA PHE A 8 -3.442 6.410 -8.789 1.00 12.14 C ATOM 107 C PHE A 8 -3.759 7.811 -8.273 1.00 75.13 C ATOM 108 O PHE A 8 -3.282 8.217 -7.214 1.00 2.02 O ATOM 109 CB PHE A 8 -4.549 5.439 -8.373 1.00 22.31 C ATOM 110 CG PHE A 8 -4.884 5.503 -6.910 1.00 75.23 C ATOM 111 CD1 PHE A 8 -3.985 5.049 -5.959 1.00 71.00 C ATOM 112 CD2 PHE A 8 -6.100 6.016 -6.487 1.00 3.52 C ATOM 113 CE1 PHE A 8 -4.291 5.107 -4.612 1.00 63.12 C ATOM 114 CE2 PHE A 8 -6.411 6.077 -5.142 1.00 5.35 C ATOM 115 CZ PHE A 8 -5.506 5.621 -4.203 1.00 64.22 C ATOM 0 H PHE A 8 -2.049 6.008 -7.274 1.00 63.14 H new ATOM 0 HA PHE A 8 -3.389 6.445 -9.877 1.00 12.14 H new ATOM 0 HB2 PHE A 8 -5.447 5.654 -8.953 1.00 22.31 H new ATOM 0 HB3 PHE A 8 -4.243 4.423 -8.623 1.00 22.31 H new ATOM 0 HD1 PHE A 8 -3.034 4.645 -6.273 1.00 71.00 H new ATOM 0 HD2 PHE A 8 -6.812 6.372 -7.217 1.00 3.52 H new ATOM 0 HE1 PHE A 8 -3.581 4.751 -3.880 1.00 63.12 H new ATOM 0 HE2 PHE A 8 -7.361 6.481 -4.825 1.00 5.35 H new ATOM 0 HZ PHE A 8 -5.748 5.666 -3.151 1.00 64.22 H new ATOM 125 N ARG A 9 -4.568 8.544 -9.031 1.00 51.50 N ATOM 126 CA ARG A 9 -4.948 9.900 -8.653 1.00 12.22 C ATOM 127 C ARG A 9 -6.249 9.898 -7.854 1.00 64.54 C ATOM 128 O ARG A 9 -7.184 9.165 -8.176 1.00 53.01 O ATOM 129 CB ARG A 9 -5.104 10.775 -9.898 1.00 4.31 C ATOM 130 CG ARG A 9 -4.269 12.045 -9.858 1.00 65.33 C ATOM 131 CD ARG A 9 -4.009 12.584 -11.256 1.00 43.40 C ATOM 132 NE ARG A 9 -4.004 14.044 -11.287 1.00 12.51 N ATOM 133 CZ ARG A 9 -2.974 14.785 -10.892 1.00 73.31 C ATOM 134 NH1 ARG A 9 -1.872 14.204 -10.439 1.00 45.53 N ATOM 135 NH2 ARG A 9 -3.046 16.108 -10.950 1.00 51.44 N ATOM 0 H ARG A 9 -4.973 8.222 -9.910 1.00 51.50 H new ATOM 0 HA ARG A 9 -4.157 10.310 -8.026 1.00 12.22 H new ATOM 0 HB2 ARG A 9 -4.825 10.194 -10.777 1.00 4.31 H new ATOM 0 HB3 ARG A 9 -6.154 11.044 -10.014 1.00 4.31 H new ATOM 0 HG2 ARG A 9 -4.783 12.801 -9.265 1.00 65.33 H new ATOM 0 HG3 ARG A 9 -3.320 11.842 -9.362 1.00 65.33 H new ATOM 0 HD2 ARG A 9 -3.050 12.210 -11.616 1.00 43.40 H new ATOM 0 HD3 ARG A 9 -4.773 12.209 -11.937 1.00 43.40 H new ATOM 0 HE ARG A 9 -4.837 14.521 -11.631 1.00 12.51 H new ATOM 0 HH11 ARG A 9 -1.814 13.187 -10.393 1.00 45.53 H new ATOM 0 HH12 ARG A 9 -1.082 14.774 -10.136 1.00 45.53 H new ATOM 0 HH21 ARG A 9 -3.893 16.558 -11.298 1.00 51.44 H new ATOM 0 HH22 ARG A 9 -2.255 16.676 -10.646 1.00 51.44 H new TER 149 ARG A 9