USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 49 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0.0185 X(o=0.019,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.422 8.586 -2.196 1.00 0.00 N ATOM 19 CA CYS A 2 8.665 9.869 -2.145 1.00 0.00 C ATOM 20 C CYS A 2 8.753 10.781 -3.423 1.00 0.00 C ATOM 21 O CYS A 2 9.236 10.383 -4.487 1.00 0.00 O ATOM 22 CB CYS A 2 9.264 10.520 -0.874 1.00 0.00 C ATOM 23 SG CYS A 2 11.068 10.558 -0.878 1.00 0.00 S ATOM 0 HA CYS A 2 7.587 9.711 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.886 11.538 -0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.920 9.972 0.003 1.00 0.00 H new ATOM 28 N CYS A 3 8.304 12.042 -3.324 1.00 0.00 N ATOM 29 CA CYS A 3 9.169 13.203 -3.681 1.00 0.00 C ATOM 30 C CYS A 3 9.592 14.014 -2.392 1.00 0.00 C ATOM 31 O CYS A 3 8.857 14.072 -1.396 1.00 0.00 O ATOM 32 CB CYS A 3 8.425 14.057 -4.727 1.00 0.00 C ATOM 33 SG CYS A 3 7.017 14.917 -3.998 1.00 0.00 S ATOM 0 H CYS A 3 7.367 12.293 -3.007 1.00 0.00 H new ATOM 0 HA CYS A 3 10.105 12.863 -4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.112 14.784 -5.160 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.081 13.419 -5.541 1.00 0.00 H new ATOM 0 HG CYS A 3 6.421 15.625 -4.911 1.00 0.00 H new ATOM 38 N GLY A 4 10.792 14.619 -2.387 1.00 0.00 N ATOM 39 CA GLY A 4 11.305 15.420 -1.227 1.00 0.00 C ATOM 40 C GLY A 4 11.579 14.710 0.127 1.00 0.00 C ATOM 41 O GLY A 4 11.136 15.184 1.170 1.00 0.00 O ATOM 0 H GLY A 4 11.441 14.576 -3.173 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.235 15.894 -1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.588 16.219 -1.038 1.00 0.00 H new ATOM 45 N TYR A 5 12.293 13.581 0.106 1.00 0.00 N ATOM 46 CA TYR A 5 12.635 12.744 1.305 1.00 0.00 C ATOM 47 C TYR A 5 13.749 11.695 0.884 1.00 0.00 C ATOM 48 O TYR A 5 13.738 11.267 -0.277 1.00 0.00 O ATOM 49 CB TYR A 5 11.314 12.171 1.932 1.00 0.00 C ATOM 50 CG TYR A 5 11.351 10.974 2.897 1.00 0.00 C ATOM 51 CD1 TYR A 5 11.383 9.670 2.394 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.332 11.171 4.282 1.00 0.00 C ATOM 53 CE1 TYR A 5 11.356 8.581 3.259 1.00 0.00 C ATOM 54 CE2 TYR A 5 11.318 10.077 5.147 1.00 0.00 C ATOM 55 CZ TYR A 5 11.305 8.785 4.632 1.00 0.00 C ATOM 56 OH TYR A 5 11.287 7.707 5.472 1.00 0.00 O ATOM 0 H TYR A 5 12.669 13.196 -0.760 1.00 0.00 H new ATOM 0 HA TYR A 5 13.083 13.316 2.117 1.00 0.00 H new ATOM 0 HB2 TYR A 5 10.829 12.992 2.460 1.00 0.00 H new ATOM 0 HB3 TYR A 5 10.661 11.894 1.104 1.00 0.00 H new ATOM 0 HD1 TYR A 5 11.429 9.507 1.327 1.00 0.00 H new ATOM 0 HD2 TYR A 5 11.328 12.174 4.683 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.375 7.576 2.863 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.317 10.233 6.216 1.00 0.00 H new ATOM 0 HH TYR A 5 11.252 8.017 6.401 1.00 0.00 H new ATOM 66 N PRO A 6 14.746 11.272 1.728 1.00 0.00 N ATOM 67 CA PRO A 6 15.745 10.203 1.422 1.00 0.00 C ATOM 68 C PRO A 6 16.108 9.774 -0.039 1.00 0.00 C ATOM 69 O PRO A 6 16.726 10.570 -0.754 1.00 0.00 O ATOM 70 CB PRO A 6 15.340 9.153 2.469 1.00 0.00 C ATOM 71 CG PRO A 6 14.821 9.962 3.661 1.00 0.00 C ATOM 72 CD PRO A 6 14.715 11.420 3.196 1.00 0.00 C ATOM 0 HA PRO A 6 16.773 10.558 1.492 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.571 8.485 2.081 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.189 8.531 2.753 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.850 9.589 3.988 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.498 9.876 4.511 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.795 11.893 3.540 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.542 12.027 3.563 1.00 0.00 H new ATOM 80 N LEU A 7 15.690 8.590 -0.512 1.00 0.00 N ATOM 81 CA LEU A 7 15.924 8.154 -1.925 1.00 0.00 C ATOM 82 C LEU A 7 14.800 8.580 -2.939 1.00 0.00 C ATOM 83 O LEU A 7 14.218 7.757 -3.655 1.00 0.00 O ATOM 84 CB LEU A 7 16.195 6.623 -1.929 1.00 0.00 C ATOM 85 CG LEU A 7 17.482 6.115 -1.234 1.00 0.00 C ATOM 86 CD1 LEU A 7 17.473 4.584 -1.245 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.768 6.607 -1.921 1.00 0.00 C ATOM 0 H LEU A 7 15.186 7.906 0.053 1.00 0.00 H new ATOM 0 HA LEU A 7 16.800 8.685 -2.298 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.344 6.131 -1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.221 6.290 -2.967 1.00 0.00 H new ATOM 0 HG LEU A 7 17.484 6.511 -0.219 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.374 4.211 -0.758 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.595 4.221 -0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.443 4.228 -2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.636 6.219 -1.389 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.787 6.255 -2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.793 7.697 -1.909 1.00 0.00 H new ATOM 99 N CYS A 8 14.533 9.889 -3.038 1.00 0.00 N ATOM 100 CA CYS A 8 13.706 10.490 -4.118 1.00 0.00 C ATOM 101 C CYS A 8 14.135 11.958 -4.452 1.00 0.00 C ATOM 102 O CYS A 8 14.749 12.654 -3.635 1.00 0.00 O ATOM 103 CB CYS A 8 12.221 10.387 -3.746 1.00 0.00 C ATOM 104 SG CYS A 8 11.812 11.545 -2.437 1.00 0.00 S ATOM 0 H CYS A 8 14.883 10.575 -2.370 1.00 0.00 H new ATOM 0 HA CYS A 8 13.873 9.924 -5.034 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.607 10.590 -4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.991 9.371 -3.424 1.00 0.00 H new ATOM 109 N HIS A 9 13.790 12.446 -5.648 1.00 0.00 N ATOM 110 CA HIS A 9 13.964 13.877 -6.030 1.00 0.00 C ATOM 111 C HIS A 9 13.000 14.898 -5.308 1.00 0.00 C ATOM 112 O HIS A 9 11.853 14.538 -5.028 1.00 0.00 O ATOM 113 CB HIS A 9 13.852 14.002 -7.579 1.00 0.00 C ATOM 114 CG HIS A 9 12.482 13.722 -8.215 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.890 12.466 -8.273 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.557 14.719 -8.559 1.00 0.00 C ATOM 117 CE1 HIS A 9 10.608 12.840 -8.589 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.323 14.155 -8.836 1.00 0.00 N ATOM 0 H HIS A 9 13.382 11.873 -6.387 1.00 0.00 H new ATOM 0 HA HIS A 9 14.956 14.166 -5.682 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.152 15.012 -7.858 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.576 13.320 -8.025 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.776 15.776 -8.602 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.826 12.098 -8.643 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.453 14.593 -9.137 1.00 0.00 H new