USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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 VAL N :NH3+ -139:sc= 0 (180deg=-0.508) 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= -0.282 X(o=-0.28,f=-0.0035) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.849 9.814 -6.855 1.00 0.00 N ATOM 2 CA VAL A 1 12.994 8.926 -6.010 1.00 0.00 C ATOM 3 C VAL A 1 11.688 9.661 -5.536 1.00 0.00 C ATOM 4 O VAL A 1 10.589 9.278 -5.945 1.00 0.00 O ATOM 5 CB VAL A 1 13.869 8.186 -4.923 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.070 7.422 -3.843 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.818 7.137 -5.540 1.00 0.00 C ATOM 0 H1 VAL A 1 14.234 9.269 -7.652 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.277 10.602 -7.219 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.632 10.190 -6.282 1.00 0.00 H new ATOM 0 HA VAL A 1 12.585 8.104 -6.598 1.00 0.00 H new ATOM 0 HB VAL A 1 14.406 9.017 -4.465 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.761 6.949 -3.145 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.430 8.119 -3.303 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.455 6.658 -4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 1 15.395 6.659 -4.749 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.234 6.384 -6.069 1.00 0.00 H new ATOM 0 HG23 VAL A 1 15.496 7.626 -6.239 1.00 0.00 H new ATOM 18 N CYS A 2 11.788 10.655 -4.634 1.00 0.00 N ATOM 19 CA CYS A 2 10.640 11.155 -3.816 1.00 0.00 C ATOM 20 C CYS A 2 10.817 12.633 -3.282 1.00 0.00 C ATOM 21 O CYS A 2 11.485 13.461 -3.908 1.00 0.00 O ATOM 22 CB CYS A 2 10.467 10.101 -2.686 1.00 0.00 C ATOM 23 SG CYS A 2 11.820 10.117 -1.481 1.00 0.00 S ATOM 0 H CYS A 2 12.663 11.142 -4.443 1.00 0.00 H new ATOM 0 HA CYS A 2 9.739 11.246 -4.423 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.526 10.285 -2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.398 9.109 -3.131 1.00 0.00 H new ATOM 28 N CYS A 3 10.258 12.962 -2.099 1.00 0.00 N ATOM 29 CA CYS A 3 10.738 14.065 -1.221 1.00 0.00 C ATOM 30 C CYS A 3 11.359 13.520 0.118 1.00 0.00 C ATOM 31 O CYS A 3 10.683 12.832 0.889 1.00 0.00 O ATOM 32 CB CYS A 3 9.512 14.970 -0.962 1.00 0.00 C ATOM 33 SG CYS A 3 9.858 16.197 0.315 1.00 0.00 S ATOM 0 H CYS A 3 9.452 12.468 -1.717 1.00 0.00 H new ATOM 0 HA CYS A 3 11.542 14.624 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.228 15.474 -1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.663 14.357 -0.659 1.00 0.00 H new ATOM 0 HG CYS A 3 8.806 16.938 0.502 1.00 0.00 H new ATOM 38 N GLY A 4 12.627 13.852 0.430 1.00 0.00 N ATOM 39 CA GLY A 4 13.208 13.646 1.800 1.00 0.00 C ATOM 40 C GLY A 4 14.057 12.380 2.054 1.00 0.00 C ATOM 41 O GLY A 4 13.704 11.563 2.905 1.00 0.00 O ATOM 0 H GLY A 4 13.279 14.264 -0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.826 14.513 2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.384 13.642 2.513 1.00 0.00 H new ATOM 45 N TYR A 5 15.165 12.208 1.322 1.00 0.00 N ATOM 46 CA TYR A 5 15.909 10.914 1.184 1.00 0.00 C ATOM 47 C TYR A 5 17.192 11.144 0.280 1.00 0.00 C ATOM 48 O TYR A 5 17.144 12.001 -0.613 1.00 0.00 O ATOM 49 CB TYR A 5 14.921 9.837 0.618 1.00 0.00 C ATOM 50 CG TYR A 5 15.433 8.462 0.170 1.00 0.00 C ATOM 51 CD1 TYR A 5 15.512 7.439 1.114 1.00 0.00 C ATOM 52 CD2 TYR A 5 15.849 8.216 -1.146 1.00 0.00 C ATOM 53 CE1 TYR A 5 16.028 6.197 0.762 1.00 0.00 C ATOM 54 CE2 TYR A 5 16.330 6.955 -1.501 1.00 0.00 C ATOM 55 CZ TYR A 5 16.421 5.950 -0.546 1.00 0.00 C ATOM 56 OH TYR A 5 16.920 4.720 -0.874 1.00 0.00 O ATOM 0 H TYR A 5 15.591 12.968 0.792 1.00 0.00 H new ATOM 0 HA TYR A 5 16.273 10.547 2.144 1.00 0.00 H new ATOM 0 HB2 TYR A 5 14.164 9.664 1.382 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.414 10.285 -0.237 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.171 7.612 2.124 1.00 0.00 H new ATOM 0 HD2 TYR A 5 15.797 9.002 -1.885 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.123 5.422 1.508 1.00 0.00 H new ATOM 0 HE2 TYR A 5 16.632 6.760 -2.519 1.00 0.00 H new ATOM 0 HH TYR A 5 17.149 4.703 -1.827 1.00 0.00 H new ATOM 66 N PRO A 6 18.340 10.408 0.406 1.00 0.00 N ATOM 67 CA PRO A 6 19.522 10.513 -0.516 1.00 0.00 C ATOM 68 C PRO A 6 19.310 10.750 -2.053 1.00 0.00 C ATOM 69 O PRO A 6 19.671 11.802 -2.593 1.00 0.00 O ATOM 70 CB PRO A 6 20.260 9.187 -0.184 1.00 0.00 C ATOM 71 CG PRO A 6 19.233 8.290 0.488 1.00 0.00 C ATOM 72 CD PRO A 6 18.517 9.301 1.367 1.00 0.00 C ATOM 0 HA PRO A 6 20.060 11.443 -0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.651 8.722 -1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.110 9.368 0.474 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.563 7.816 -0.230 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.696 7.491 1.067 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.567 8.923 1.745 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.111 9.593 2.233 1.00 0.00 H new ATOM 80 N LEU A 7 18.669 9.794 -2.730 1.00 0.00 N ATOM 81 CA LEU A 7 18.309 9.881 -4.175 1.00 0.00 C ATOM 82 C LEU A 7 17.097 10.825 -4.539 1.00 0.00 C ATOM 83 O LEU A 7 16.894 11.131 -5.716 1.00 0.00 O ATOM 84 CB LEU A 7 17.969 8.440 -4.643 1.00 0.00 C ATOM 85 CG LEU A 7 19.055 7.331 -4.737 1.00 0.00 C ATOM 86 CD1 LEU A 7 19.805 6.985 -3.440 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.381 6.044 -5.233 1.00 0.00 C ATOM 0 H LEU A 7 18.375 8.919 -2.297 1.00 0.00 H new ATOM 0 HA LEU A 7 19.167 10.328 -4.678 1.00 0.00 H new ATOM 0 HB2 LEU A 7 17.194 8.066 -3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.521 8.527 -5.633 1.00 0.00 H new ATOM 0 HG LEU A 7 19.809 7.737 -5.411 1.00 0.00 H new ATOM 0 HD11 LEU A 7 20.533 6.199 -3.640 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.320 7.872 -3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.094 6.639 -2.690 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.124 5.250 -5.307 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.602 5.748 -4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.938 6.220 -6.213 1.00 0.00 H new ATOM 99 N CYS A 8 16.262 11.233 -3.568 1.00 0.00 N ATOM 100 CA CYS A 8 15.030 12.016 -3.807 1.00 0.00 C ATOM 101 C CYS A 8 15.258 13.501 -4.221 1.00 0.00 C ATOM 102 O CYS A 8 16.156 14.187 -3.725 1.00 0.00 O ATOM 103 CB CYS A 8 14.215 11.873 -2.512 1.00 0.00 C ATOM 104 SG CYS A 8 13.604 10.185 -2.380 1.00 0.00 S ATOM 0 H CYS A 8 16.423 11.027 -2.582 1.00 0.00 H new ATOM 0 HA CYS A 8 14.501 11.627 -4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.835 12.116 -1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.381 12.575 -2.514 1.00 0.00 H new ATOM 109 N HIS A 9 14.431 13.989 -5.152 1.00 0.00 N ATOM 110 CA HIS A 9 14.515 15.382 -5.669 1.00 0.00 C ATOM 111 C HIS A 9 14.019 16.501 -4.674 1.00 0.00 C ATOM 112 O HIS A 9 13.194 16.212 -3.797 1.00 0.00 O ATOM 113 CB HIS A 9 13.819 15.452 -7.062 1.00 0.00 C ATOM 114 CG HIS A 9 12.335 15.089 -7.170 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.323 16.031 -7.232 1.00 0.00 N ATOM 116 CD2 HIS A 9 11.807 13.788 -7.221 1.00 0.00 C ATOM 117 CE1 HIS A 9 10.239 15.189 -7.280 1.00 0.00 C ATOM 118 NE2 HIS A 9 10.429 13.837 -7.283 1.00 0.00 N ATOM 0 H HIS A 9 13.682 13.440 -5.575 1.00 0.00 H new ATOM 0 HA HIS A 9 15.574 15.617 -5.778 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.937 16.468 -7.438 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.368 14.796 -7.737 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.394 12.881 -7.213 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.239 15.595 -7.315 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.747 13.079 -7.320 1.00 0.00 H new