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 21:sc= 0.187 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0.00921 X(o=0.0092,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 10.096 8.422 -2.273 1.00 0.00 N ATOM 19 CA CYS A 2 9.135 9.532 -2.011 1.00 0.00 C ATOM 20 C CYS A 2 8.992 10.608 -3.148 1.00 0.00 C ATOM 21 O CYS A 2 9.402 10.415 -4.295 1.00 0.00 O ATOM 22 CB CYS A 2 9.702 10.108 -0.687 1.00 0.00 C ATOM 23 SG CYS A 2 11.471 10.454 -0.765 1.00 0.00 S ATOM 0 HA CYS A 2 8.104 9.182 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.169 11.026 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.511 9.401 0.121 1.00 0.00 H new ATOM 28 N CYS A 3 8.423 11.784 -2.842 1.00 0.00 N ATOM 29 CA CYS A 3 9.072 13.080 -3.190 1.00 0.00 C ATOM 30 C CYS A 3 9.467 13.879 -1.885 1.00 0.00 C ATOM 31 O CYS A 3 8.697 13.947 -0.920 1.00 0.00 O ATOM 32 CB CYS A 3 8.144 13.853 -4.146 1.00 0.00 C ATOM 33 SG CYS A 3 6.702 14.517 -3.290 1.00 0.00 S ATOM 0 H CYS A 3 7.528 11.876 -2.361 1.00 0.00 H new ATOM 0 HA CYS A 3 10.013 12.915 -3.714 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.698 14.669 -4.610 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.817 13.192 -4.949 1.00 0.00 H new ATOM 0 HG CYS A 3 6.948 14.587 -2.015 1.00 0.00 H new ATOM 38 N GLY A 4 10.682 14.451 -1.826 1.00 0.00 N ATOM 39 CA GLY A 4 11.184 15.199 -0.626 1.00 0.00 C ATOM 40 C GLY A 4 11.603 14.397 0.637 1.00 0.00 C ATOM 41 O GLY A 4 11.114 14.678 1.732 1.00 0.00 O ATOM 0 H GLY A 4 11.351 14.417 -2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.044 15.790 -0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.407 15.902 -0.327 1.00 0.00 H new ATOM 45 N TYR A 5 12.502 13.415 0.474 1.00 0.00 N ATOM 46 CA TYR A 5 13.004 12.485 1.546 1.00 0.00 C ATOM 47 C TYR A 5 14.172 11.599 0.919 1.00 0.00 C ATOM 48 O TYR A 5 14.068 11.231 -0.258 1.00 0.00 O ATOM 49 CB TYR A 5 11.795 11.718 2.200 1.00 0.00 C ATOM 50 CG TYR A 5 12.011 10.440 3.029 1.00 0.00 C ATOM 51 CD1 TYR A 5 12.234 10.509 4.409 1.00 0.00 C ATOM 52 CD2 TYR A 5 11.955 9.186 2.413 1.00 0.00 C ATOM 53 CE1 TYR A 5 12.418 9.345 5.153 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.114 8.023 3.161 1.00 0.00 C ATOM 55 CZ TYR A 5 12.337 8.102 4.531 1.00 0.00 C ATOM 56 OH TYR A 5 12.530 6.954 5.251 1.00 0.00 O ATOM 0 H TYR A 5 12.927 13.224 -0.433 1.00 0.00 H new ATOM 0 HA TYR A 5 13.456 13.005 2.391 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.278 12.430 2.843 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.109 11.461 1.393 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.264 11.470 4.900 1.00 0.00 H new ATOM 0 HD2 TYR A 5 11.787 9.119 1.348 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.623 9.407 6.211 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.064 7.059 2.677 1.00 0.00 H new ATOM 0 HH TYR A 5 12.436 6.178 4.660 1.00 0.00 H new ATOM 66 N PRO A 6 15.310 11.256 1.608 1.00 0.00 N ATOM 67 CA PRO A 6 16.400 10.368 1.097 1.00 0.00 C ATOM 68 C PRO A 6 16.746 10.192 -0.421 1.00 0.00 C ATOM 69 O PRO A 6 17.411 11.060 -0.992 1.00 0.00 O ATOM 70 CB PRO A 6 16.200 9.136 1.995 1.00 0.00 C ATOM 71 CG PRO A 6 15.607 9.682 3.296 1.00 0.00 C ATOM 72 CD PRO A 6 15.388 11.186 3.079 1.00 0.00 C ATOM 0 HA PRO A 6 17.373 10.856 1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.530 8.413 1.529 1.00 0.00 H new ATOM 0 HB3 PRO A 6 17.145 8.623 2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.667 9.184 3.533 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.282 9.505 4.134 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.475 11.542 3.557 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.209 11.783 3.476 1.00 0.00 H new ATOM 80 N LEU A 7 16.311 9.108 -1.080 1.00 0.00 N ATOM 81 CA LEU A 7 16.643 8.843 -2.519 1.00 0.00 C ATOM 82 C LEU A 7 15.851 9.641 -3.622 1.00 0.00 C ATOM 83 O LEU A 7 16.188 9.519 -4.805 1.00 0.00 O ATOM 84 CB LEU A 7 16.483 7.315 -2.792 1.00 0.00 C ATOM 85 CG LEU A 7 17.356 6.318 -1.988 1.00 0.00 C ATOM 86 CD1 LEU A 7 16.827 4.891 -2.188 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.829 6.391 -2.417 1.00 0.00 C ATOM 0 H LEU A 7 15.726 8.390 -0.653 1.00 0.00 H new ATOM 0 HA LEU A 7 17.665 9.209 -2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.439 7.056 -2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.679 7.146 -3.851 1.00 0.00 H new ATOM 0 HG LEU A 7 17.298 6.589 -0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.443 4.192 -1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.796 4.833 -1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.866 4.634 -3.246 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.414 5.679 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.912 6.147 -3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.208 7.398 -2.246 1.00 0.00 H new ATOM 99 N CYS A 8 14.790 10.392 -3.287 1.00 0.00 N ATOM 100 CA CYS A 8 13.817 10.911 -4.281 1.00 0.00 C ATOM 101 C CYS A 8 13.936 12.426 -4.653 1.00 0.00 C ATOM 102 O CYS A 8 14.701 13.186 -4.055 1.00 0.00 O ATOM 103 CB CYS A 8 12.451 10.528 -3.706 1.00 0.00 C ATOM 104 SG CYS A 8 11.994 11.583 -2.323 1.00 0.00 S ATOM 0 H CYS A 8 14.577 10.660 -2.326 1.00 0.00 H new ATOM 0 HA CYS A 8 14.011 10.466 -5.257 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.694 10.602 -4.486 1.00 0.00 H new ATOM 0 HB3 CYS A 8 12.472 9.488 -3.380 1.00 0.00 H new ATOM 109 N HIS A 9 13.154 12.866 -5.650 1.00 0.00 N ATOM 110 CA HIS A 9 13.114 14.282 -6.113 1.00 0.00 C ATOM 111 C HIS A 9 12.318 15.308 -5.220 1.00 0.00 C ATOM 112 O HIS A 9 11.367 14.911 -4.542 1.00 0.00 O ATOM 113 CB HIS A 9 12.556 14.293 -7.568 1.00 0.00 C ATOM 114 CG HIS A 9 11.071 13.948 -7.791 1.00 0.00 C ATOM 115 ND1 HIS A 9 10.495 12.710 -7.540 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.099 14.861 -8.223 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.187 13.008 -7.844 1.00 0.00 C ATOM 118 NE2 HIS A 9 8.852 14.268 -8.243 1.00 0.00 N ATOM 0 H HIS A 9 12.523 12.254 -6.168 1.00 0.00 H new ATOM 0 HA HIS A 9 14.141 14.641 -6.044 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.731 15.286 -7.982 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.150 13.593 -8.156 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.298 15.885 -8.501 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.427 12.245 -7.767 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.942 14.660 -8.486 1.00 0.00 H new