USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 76:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.356 -7.826 12.595 1.00 25.00 N ATOM 30 CA LEU A 3 -0.568 -6.602 12.747 1.00 25.00 C ATOM 31 C LEU A 3 0.563 -6.797 13.758 1.00 25.00 C ATOM 32 O LEU A 3 1.629 -6.203 13.643 1.00 25.00 O ATOM 33 CB LEU A 3 -1.508 -5.476 13.197 1.00 25.00 C ATOM 34 CG LEU A 3 -1.010 -4.027 13.104 1.00 25.00 C ATOM 35 CD1 LEU A 3 -0.820 -3.610 11.653 1.00 25.00 C ATOM 36 CD2 LEU A 3 -2.032 -3.111 13.777 1.00 25.00 C ATOM 0 HA LEU A 3 -0.107 -6.344 11.794 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.422 -5.551 12.608 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.781 -5.667 14.235 1.00 25.00 H new ATOM 0 HG LEU A 3 -0.046 -3.949 13.607 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -0.467 -2.580 11.614 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -0.087 -4.263 11.180 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -1.770 -3.688 11.125 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -1.689 -2.078 13.718 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -2.993 -3.204 13.271 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -2.143 -3.397 14.823 1.00 25.00 H new ATOM 48 N LYS A 4 0.360 -7.713 14.693 1.00 25.00 N ATOM 49 CA LYS A 4 1.390 -8.070 15.673 1.00 25.00 C ATOM 50 C LYS A 4 2.598 -8.707 15.000 1.00 25.00 C ATOM 51 O LYS A 4 3.735 -8.500 15.423 1.00 25.00 O ATOM 52 CB LYS A 4 0.802 -9.010 16.741 1.00 25.00 C ATOM 53 CG LYS A 4 0.221 -10.337 16.215 1.00 25.00 C ATOM 54 CD LYS A 4 -0.516 -11.086 17.323 1.00 25.00 C ATOM 55 CE LYS A 4 -1.170 -12.354 16.786 1.00 25.00 C ATOM 56 NZ LYS A 4 -2.033 -13.016 17.824 1.00 25.00 N ATOM 0 H LYS A 4 -0.513 -8.229 14.799 1.00 25.00 H new ATOM 0 HA LYS A 4 1.729 -7.155 16.159 1.00 25.00 H new ATOM 0 HB2 LYS A 4 1.582 -9.238 17.467 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.016 -8.477 17.275 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -0.462 -10.138 15.389 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.024 -10.960 15.822 1.00 25.00 H new ATOM 0 HD2 LYS A 4 0.182 -11.342 18.120 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -1.276 -10.439 17.761 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -1.774 -12.110 15.912 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -0.399 -13.050 16.456 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -2.461 -13.875 17.423 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -1.451 -13.271 18.648 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -2.784 -12.361 18.120 1.00 25.00 H new ATOM 70 N ARG A 5 2.373 -9.439 13.916 1.00 25.00 N ATOM 71 CA ARG A 5 3.478 -10.058 13.189 1.00 25.00 C ATOM 72 C ARG A 5 4.242 -9.024 12.425 1.00 25.00 C ATOM 73 O ARG A 5 5.456 -9.107 12.279 1.00 25.00 O ATOM 74 CB ARG A 5 2.988 -11.145 12.228 1.00 25.00 C ATOM 75 CG ARG A 5 3.025 -12.549 12.812 1.00 25.00 C ATOM 76 CD ARG A 5 1.640 -13.098 13.083 1.00 25.00 C ATOM 77 NE ARG A 5 1.716 -14.544 13.340 1.00 25.00 N ATOM 78 CZ ARG A 5 0.682 -15.343 13.564 1.00 25.00 C ATOM 79 NH1 ARG A 5 -0.549 -14.906 13.596 1.00 25.00 N ATOM 80 NH2 ARG A 5 0.892 -16.613 13.752 1.00 25.00 N ATOM 0 H ARG A 5 1.449 -9.618 13.524 1.00 25.00 H new ATOM 0 HA ARG A 5 4.130 -10.525 13.927 1.00 25.00 H new ATOM 0 HB2 ARG A 5 1.966 -10.915 11.926 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.600 -11.121 11.326 1.00 25.00 H new ATOM 0 HG2 ARG A 5 3.548 -13.213 12.123 1.00 25.00 H new ATOM 0 HG3 ARG A 5 3.597 -12.539 13.740 1.00 25.00 H new ATOM 0 HD2 ARG A 5 1.199 -12.590 13.941 1.00 25.00 H new ATOM 0 HD3 ARG A 5 0.990 -12.905 12.230 1.00 25.00 H new ATOM 0 HE ARG A 5 2.643 -14.968 13.346 1.00 25.00 H new ATOM 0 HH11 ARG A 5 -0.743 -13.916 13.445 1.00 25.00 H new ATOM 0 HH12 ARG A 5 -1.316 -15.555 13.772 1.00 25.00 H new ATOM 0 HH21 ARG A 5 1.843 -16.982 13.726 1.00 25.00 H new ATOM 0 HH22 ARG A 5 0.106 -17.240 13.925 1.00 25.00 H new ATOM 94 N ILE A 6 3.524 -8.020 11.978 1.00 25.00 N ATOM 95 CA ILE A 6 4.131 -6.939 11.213 1.00 25.00 C ATOM 96 C ILE A 6 4.972 -6.068 12.136 1.00 25.00 C ATOM 97 O ILE A 6 6.105 -5.730 11.809 1.00 25.00 O ATOM 98 CB ILE A 6 3.035 -6.100 10.500 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.258 -6.961 9.475 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.639 -4.845 9.821 1.00 25.00 C ATOM 101 CD1 ILE A 6 3.087 -7.491 8.274 1.00 25.00 C ATOM 0 H ILE A 6 2.520 -7.923 12.127 1.00 25.00 H new ATOM 0 HA ILE A 6 4.781 -7.361 10.446 1.00 25.00 H new ATOM 0 HB ILE A 6 2.332 -5.761 11.260 1.00 25.00 H new ATOM 0 HG12 ILE A 6 1.825 -7.814 9.998 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.428 -6.370 9.087 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.846 -4.279 9.331 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.119 -4.220 10.574 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.377 -5.152 9.080 1.00 25.00 H new ATOM 0 HD11 ILE A 6 2.444 -8.081 7.620 1.00 25.00 H new ATOM 0 HD12 ILE A 6 3.498 -6.650 7.716 1.00 25.00 H new ATOM 0 HD13 ILE A 6 3.901 -8.115 8.641 1.00 25.00 H new ATOM 113 N LYS A 7 4.468 -5.777 13.328 1.00 25.00 N ATOM 114 CA LYS A 7 5.202 -5.041 14.315 1.00 25.00 C ATOM 115 C LYS A 7 6.489 -5.745 14.686 1.00 25.00 C ATOM 116 O LYS A 7 7.523 -5.123 14.918 1.00 25.00 O ATOM 117 CB LYS A 7 4.305 -4.906 15.538 1.00 25.00 C ATOM 118 CG LYS A 7 4.817 -3.907 16.444 1.00 25.00 C ATOM 119 CD LYS A 7 3.947 -3.706 17.669 1.00 25.00 C ATOM 120 CE LYS A 7 4.515 -2.596 18.541 1.00 25.00 C ATOM 121 NZ LYS A 7 3.648 -2.308 19.727 1.00 25.00 N ATOM 0 H LYS A 7 3.532 -6.052 13.626 1.00 25.00 H new ATOM 0 HA LYS A 7 5.477 -4.063 13.920 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.296 -4.637 15.226 1.00 25.00 H new ATOM 0 HB3 LYS A 7 4.235 -5.866 16.050 1.00 25.00 H new ATOM 0 HG2 LYS A 7 5.819 -4.194 16.762 1.00 25.00 H new ATOM 0 HG3 LYS A 7 4.910 -2.959 15.914 1.00 25.00 H new ATOM 0 HD2 LYS A 7 2.931 -3.455 17.365 1.00 25.00 H new ATOM 0 HD3 LYS A 7 3.890 -4.633 18.239 1.00 25.00 H new ATOM 0 HE2 LYS A 7 5.511 -2.878 18.881 1.00 25.00 H new ATOM 0 HE3 LYS A 7 4.626 -1.690 17.946 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 4.074 -1.546 20.292 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 2.704 -2.013 19.404 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 3.562 -3.165 20.311 1.00 25.00 H new ATOM 135 N THR A 8 6.411 -7.059 14.704 1.00 25.00 N ATOM 136 CA THR A 8 7.546 -7.895 15.054 1.00 25.00 C ATOM 137 C THR A 8 8.601 -7.862 13.987 1.00 25.00 C ATOM 138 O THR A 8 9.800 -7.776 14.267 1.00 25.00 O ATOM 139 CB THR A 8 7.112 -9.361 15.328 1.00 25.00 C ATOM 140 OG1 THR A 8 6.190 -9.394 16.422 1.00 25.00 O ATOM 141 CG2 THR A 8 8.294 -10.236 15.692 1.00 25.00 C ATOM 0 H THR A 8 5.563 -7.579 14.478 1.00 25.00 H new ATOM 0 HA THR A 8 7.969 -7.485 15.971 1.00 25.00 H new ATOM 0 HB THR A 8 6.654 -9.740 14.414 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.311 -9.086 16.118 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.950 -11.254 15.876 1.00 25.00 H new ATOM 0 HG22 THR A 8 9.011 -10.238 14.871 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.772 -9.846 16.591 1.00 25.00 H new ATOM 149 N LEU A 9 8.144 -7.891 12.757 1.00 25.00 N ATOM 150 CA LEU A 9 9.032 -7.852 11.616 1.00 25.00 C ATOM 151 C LEU A 9 9.757 -6.518 11.585 1.00 25.00 C ATOM 152 O LEU A 9 10.954 -6.454 11.316 1.00 25.00 O ATOM 153 CB LEU A 9 8.262 -8.050 10.309 1.00 25.00 C ATOM 154 CG LEU A 9 7.970 -9.502 9.909 1.00 25.00 C ATOM 155 CD1 LEU A 9 6.993 -9.511 8.747 1.00 25.00 C ATOM 156 CD2 LEU A 9 9.252 -10.233 9.507 1.00 25.00 C ATOM 0 H LEU A 9 7.154 -7.942 12.519 1.00 25.00 H new ATOM 0 HA LEU A 9 9.752 -8.665 11.713 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.314 -7.518 10.386 1.00 25.00 H new ATOM 0 HB3 LEU A 9 8.827 -7.580 9.504 1.00 25.00 H new ATOM 0 HG LEU A 9 7.540 -10.019 10.767 1.00 25.00 H new ATOM 0 HD11 LEU A 9 6.781 -10.540 8.458 1.00 25.00 H new ATOM 0 HD12 LEU A 9 6.067 -9.020 9.046 1.00 25.00 H new ATOM 0 HD13 LEU A 9 7.429 -8.979 7.901 1.00 25.00 H new ATOM 0 HD21 LEU A 9 9.014 -11.260 9.229 1.00 25.00 H new ATOM 0 HD22 LEU A 9 9.710 -9.724 8.659 1.00 25.00 H new ATOM 0 HD23 LEU A 9 9.947 -10.237 10.347 1.00 25.00 H new ATOM 168 N LEU A 10 9.025 -5.453 11.873 1.00 25.00 N ATOM 169 CA LEU A 10 9.564 -4.122 11.842 1.00 25.00 C ATOM 170 C LEU A 10 10.595 -3.893 12.938 1.00 25.00 C ATOM 171 O LEU A 10 11.661 -3.321 12.716 1.00 25.00 O ATOM 172 CB LEU A 10 8.443 -3.084 11.945 1.00 25.00 C ATOM 173 CG LEU A 10 7.630 -2.901 10.651 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.382 -2.096 10.946 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.450 -2.194 9.565 1.00 25.00 C ATOM 0 H LEU A 10 8.040 -5.498 12.134 1.00 25.00 H new ATOM 0 HA LEU A 10 10.073 -4.006 10.885 1.00 25.00 H new ATOM 0 HB2 LEU A 10 7.766 -3.376 12.748 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.877 -2.125 12.227 1.00 25.00 H new ATOM 0 HG LEU A 10 7.360 -3.890 10.280 1.00 25.00 H new ATOM 0 HD11 LEU A 10 5.807 -1.967 10.029 1.00 25.00 H new ATOM 0 HD12 LEU A 10 5.776 -2.622 11.684 1.00 25.00 H new ATOM 0 HD13 LEU A 10 6.664 -1.119 11.338 1.00 25.00 H new ATOM 0 HD21 LEU A 10 7.844 -2.082 8.666 1.00 25.00 H new ATOM 0 HD22 LEU A 10 8.755 -1.210 9.922 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.335 -2.786 9.334 1.00 25.00 H new