USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 58 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.587 -10.030 -0.451 1.00 0.00 N ATOM 2 CA ARG A 1 0.906 -8.725 -0.729 1.00 0.00 C ATOM 3 C ARG A 1 1.950 -7.577 -0.905 1.00 0.00 C ATOM 4 O ARG A 1 2.693 -7.255 0.026 1.00 0.00 O ATOM 5 CB ARG A 1 -0.125 -8.519 0.420 1.00 0.00 C ATOM 6 CG ARG A 1 -1.080 -7.317 0.259 1.00 0.00 C ATOM 7 CD ARG A 1 -1.965 -6.976 1.481 1.00 0.00 C ATOM 8 NE ARG A 1 -2.859 -8.104 1.886 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.704 -8.093 2.902 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.339 -9.206 3.235 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.984 -7.025 3.611 1.00 0.00 N ATOM 0 H1 ARG A 1 0.873 -10.777 -0.338 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.216 -10.269 -1.244 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.146 -9.951 0.422 1.00 0.00 H new ATOM 0 HA ARG A 1 0.367 -8.721 -1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.724 -9.425 0.512 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.421 -8.402 1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.485 -6.438 0.012 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.732 -7.510 -0.593 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.326 -6.706 2.322 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.574 -6.102 1.250 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.813 -8.957 1.329 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.174 -10.064 2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.993 -9.205 4.018 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.539 -6.134 3.389 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.647 -7.085 4.384 1.00 0.00 H new ATOM 26 N ALA A 2 1.958 -6.907 -2.078 1.00 0.00 N ATOM 27 CA ALA A 2 2.784 -5.665 -2.279 1.00 0.00 C ATOM 28 C ALA A 2 2.088 -4.383 -1.749 1.00 0.00 C ATOM 29 O ALA A 2 1.610 -3.524 -2.521 1.00 0.00 O ATOM 30 CB ALA A 2 3.157 -5.633 -3.776 1.00 0.00 C ATOM 0 H ALA A 2 1.417 -7.188 -2.896 1.00 0.00 H new ATOM 0 HA ALA A 2 3.695 -5.691 -1.682 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.760 -4.749 -3.982 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.727 -6.527 -4.028 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.248 -5.600 -4.377 1.00 0.00 H new ATOM 36 N CYS A 3 2.019 -4.233 -0.398 1.00 0.00 N ATOM 37 CA CYS A 3 1.484 -3.048 0.326 1.00 0.00 C ATOM 38 C CYS A 3 -0.069 -2.879 0.214 1.00 0.00 C ATOM 39 O CYS A 3 -0.856 -3.842 0.317 1.00 0.00 O ATOM 40 CB CYS A 3 2.394 -1.826 0.010 1.00 0.00 C ATOM 41 SG CYS A 3 2.087 -0.450 1.135 1.00 0.00 S ATOM 0 H CYS A 3 2.346 -4.960 0.238 1.00 0.00 H new ATOM 0 HA CYS A 3 1.551 -3.185 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.440 -2.125 0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.222 -1.501 -1.016 1.00 0.00 H new ATOM 46 N ARG A 4 -0.541 -1.649 0.011 1.00 0.00 N ATOM 47 CA ARG A 4 -1.985 -1.351 -0.240 1.00 0.00 C ATOM 48 C ARG A 4 -2.021 -0.220 -1.336 1.00 0.00 C ATOM 49 O ARG A 4 -2.484 -0.464 -2.453 1.00 0.00 O ATOM 50 CB ARG A 4 -2.793 -0.899 1.001 1.00 0.00 C ATOM 51 CG ARG A 4 -3.235 -2.009 1.982 1.00 0.00 C ATOM 52 CD ARG A 4 -3.918 -1.495 3.276 1.00 0.00 C ATOM 53 NE ARG A 4 -5.296 -0.951 3.057 1.00 0.00 N ATOM 54 CZ ARG A 4 -6.056 -0.303 3.974 1.00 0.00 C ATOM 55 NH1 ARG A 4 -7.254 0.094 3.635 1.00 0.00 N ATOM 56 NH2 ARG A 4 -5.646 -0.021 5.186 1.00 0.00 N ATOM 0 H ARG A 4 0.052 -0.819 0.012 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.466 -2.278 -0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.193 -0.176 1.553 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.684 -0.376 0.655 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.923 -2.679 1.466 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.362 -2.600 2.258 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.970 -2.311 3.997 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.297 -0.717 3.719 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.701 -1.080 2.130 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.603 -0.085 2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.840 0.583 4.312 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.709 -0.292 5.483 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.264 0.469 5.832 1.00 0.00 H new ATOM 70 N PHE A 5 -1.472 0.977 -1.086 1.00 0.00 N ATOM 71 CA PHE A 5 -1.080 1.943 -2.150 1.00 0.00 C ATOM 72 C PHE A 5 0.393 2.438 -2.020 1.00 0.00 C ATOM 73 O PHE A 5 1.181 2.256 -2.952 1.00 0.00 O ATOM 74 CB PHE A 5 -2.189 3.018 -2.345 1.00 0.00 C ATOM 75 CG PHE A 5 -2.131 4.280 -1.465 1.00 0.00 C ATOM 76 CD1 PHE A 5 -2.646 4.318 -0.175 1.00 0.00 C ATOM 77 CD2 PHE A 5 -1.571 5.461 -2.003 1.00 0.00 C ATOM 78 CE1 PHE A 5 -2.463 5.445 0.635 1.00 0.00 C ATOM 79 CE2 PHE A 5 -1.436 6.601 -1.224 1.00 0.00 C ATOM 80 CZ PHE A 5 -1.861 6.586 0.106 1.00 0.00 C ATOM 0 H PHE A 5 -1.282 1.314 -0.142 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.036 1.430 -3.110 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.167 3.336 -3.387 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.153 2.538 -2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.193 3.469 0.207 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.244 5.476 -3.032 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.787 5.431 1.665 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.004 7.497 -1.645 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.723 7.460 0.726 1.00 0.00 H new ATOM 90 N PHE A 6 0.795 2.979 -0.864 1.00 0.00 N ATOM 91 CA PHE A 6 2.177 3.497 -0.633 1.00 0.00 C ATOM 92 C PHE A 6 2.759 3.127 0.790 1.00 0.00 C ATOM 93 O PHE A 6 2.242 3.561 1.820 1.00 0.00 O ATOM 94 CB PHE A 6 2.112 5.050 -0.839 1.00 0.00 C ATOM 95 CG PHE A 6 3.401 5.837 -0.635 1.00 0.00 C ATOM 96 CD1 PHE A 6 4.376 5.965 -1.652 1.00 0.00 C ATOM 97 CD2 PHE A 6 3.597 6.505 0.584 1.00 0.00 C ATOM 98 CE1 PHE A 6 5.546 6.675 -1.418 1.00 0.00 C ATOM 99 CE2 PHE A 6 4.744 7.247 0.794 1.00 0.00 C ATOM 100 CZ PHE A 6 5.743 7.289 -0.181 1.00 0.00 C ATOM 0 H PHE A 6 0.183 3.077 -0.054 1.00 0.00 H new ATOM 0 HA PHE A 6 2.864 3.027 -1.337 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.757 5.241 -1.852 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.361 5.450 -0.157 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.209 5.508 -2.616 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.849 6.439 1.360 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.299 6.751 -2.189 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.868 7.796 1.716 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.673 7.799 0.024 1.00 0.00 H new ATOM 110 N CYS A 7 3.844 2.330 0.840 1.00 0.00 N ATOM 111 CA CYS A 7 4.560 2.026 2.114 1.00 0.00 C ATOM 112 C CYS A 7 5.786 2.954 2.263 1.00 0.00 C ATOM 113 O CYS A 7 5.580 4.291 2.192 1.00 0.00 O ATOM 114 CB CYS A 7 4.899 0.513 2.126 1.00 0.00 C ATOM 115 SG CYS A 7 3.465 -0.509 2.575 1.00 0.00 S ATOM 116 OXT CYS A 7 6.930 2.561 2.441 1.00 0.00 O ATOM 0 H CYS A 7 4.250 1.881 0.019 1.00 0.00 H new ATOM 0 HA CYS A 7 3.939 2.226 2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.261 0.216 1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.709 0.330 2.832 1.00 0.00 H new TER 121 CYS A 7