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 18:sc= 0.198 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.129 8.730 -1.762 1.00 0.00 N ATOM 19 CA CYS A 2 8.612 10.121 -1.582 1.00 0.00 C ATOM 20 C CYS A 2 8.556 11.012 -2.876 1.00 0.00 C ATOM 21 O CYS A 2 8.948 10.618 -3.978 1.00 0.00 O ATOM 22 CB CYS A 2 9.526 10.737 -0.490 1.00 0.00 C ATOM 23 SG CYS A 2 11.282 10.542 -0.830 1.00 0.00 S ATOM 0 HA CYS A 2 7.559 10.082 -1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.298 11.799 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.296 10.273 0.469 1.00 0.00 H new ATOM 28 N CYS A 3 8.120 12.274 -2.742 1.00 0.00 N ATOM 29 CA CYS A 3 8.942 13.427 -3.208 1.00 0.00 C ATOM 30 C CYS A 3 9.598 14.196 -1.999 1.00 0.00 C ATOM 31 O CYS A 3 8.959 14.410 -0.962 1.00 0.00 O ATOM 32 CB CYS A 3 8.048 14.332 -4.077 1.00 0.00 C ATOM 33 SG CYS A 3 6.822 15.240 -3.105 1.00 0.00 S ATOM 0 H CYS A 3 7.225 12.530 -2.326 1.00 0.00 H new ATOM 0 HA CYS A 3 9.779 13.074 -3.811 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.673 15.041 -4.619 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.536 13.723 -4.822 1.00 0.00 H new ATOM 0 HG CYS A 3 7.179 15.249 -1.855 1.00 0.00 H new ATOM 38 N GLY A 4 10.873 14.604 -2.113 1.00 0.00 N ATOM 39 CA GLY A 4 11.593 15.347 -1.029 1.00 0.00 C ATOM 40 C GLY A 4 12.045 14.570 0.238 1.00 0.00 C ATOM 41 O GLY A 4 11.707 14.965 1.354 1.00 0.00 O ATOM 0 H GLY A 4 11.441 14.438 -2.944 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.480 15.800 -1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.948 16.163 -0.703 1.00 0.00 H new ATOM 45 N TYR A 5 12.823 13.494 0.062 1.00 0.00 N ATOM 46 CA TYR A 5 13.340 12.598 1.153 1.00 0.00 C ATOM 47 C TYR A 5 14.410 11.600 0.532 1.00 0.00 C ATOM 48 O TYR A 5 14.264 11.248 -0.644 1.00 0.00 O ATOM 49 CB TYR A 5 12.141 11.940 1.935 1.00 0.00 C ATOM 50 CG TYR A 5 12.298 10.621 2.728 1.00 0.00 C ATOM 51 CD1 TYR A 5 12.408 9.389 2.070 1.00 0.00 C ATOM 52 CD2 TYR A 5 12.333 10.643 4.126 1.00 0.00 C ATOM 53 CE1 TYR A 5 12.546 8.207 2.796 1.00 0.00 C ATOM 54 CE2 TYR A 5 12.470 9.460 4.849 1.00 0.00 C ATOM 55 CZ TYR A 5 12.559 8.241 4.185 1.00 0.00 C ATOM 56 OH TYR A 5 12.785 7.095 4.901 1.00 0.00 O ATOM 0 H TYR A 5 13.130 13.198 -0.864 1.00 0.00 H new ATOM 0 HA TYR A 5 13.875 13.155 1.922 1.00 0.00 H new ATOM 0 HB2 TYR A 5 11.779 12.688 2.640 1.00 0.00 H new ATOM 0 HB3 TYR A 5 11.346 11.776 1.208 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.386 9.355 0.991 1.00 0.00 H new ATOM 0 HD2 TYR A 5 12.253 11.584 4.649 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.643 7.264 2.278 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.507 9.490 5.928 1.00 0.00 H new ATOM 0 HH TYR A 5 12.761 7.298 5.859 1.00 0.00 H new ATOM 66 N PRO A 6 15.476 11.111 1.248 1.00 0.00 N ATOM 67 CA PRO A 6 16.408 10.030 0.802 1.00 0.00 C ATOM 68 C PRO A 6 16.550 9.527 -0.673 1.00 0.00 C ATOM 69 O PRO A 6 17.440 9.998 -1.387 1.00 0.00 O ATOM 70 CB PRO A 6 16.138 8.980 1.889 1.00 0.00 C ATOM 71 CG PRO A 6 15.828 9.786 3.150 1.00 0.00 C ATOM 72 CD PRO A 6 15.628 11.239 2.711 1.00 0.00 C ATOM 0 HA PRO A 6 17.417 10.432 0.711 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.302 8.336 1.617 1.00 0.00 H new ATOM 0 HB3 PRO A 6 17.003 8.333 2.037 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.933 9.405 3.642 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.644 9.708 3.868 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.748 11.685 3.173 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.480 11.865 2.978 1.00 0.00 H new ATOM 80 N LEU A 7 15.715 8.585 -1.128 1.00 0.00 N ATOM 81 CA LEU A 7 15.774 8.035 -2.520 1.00 0.00 C ATOM 82 C LEU A 7 14.669 8.603 -3.491 1.00 0.00 C ATOM 83 O LEU A 7 14.087 7.866 -4.292 1.00 0.00 O ATOM 84 CB LEU A 7 15.738 6.481 -2.405 1.00 0.00 C ATOM 85 CG LEU A 7 16.891 5.762 -1.658 1.00 0.00 C ATOM 86 CD1 LEU A 7 16.492 4.301 -1.409 1.00 0.00 C ATOM 87 CD2 LEU A 7 18.209 5.811 -2.445 1.00 0.00 C ATOM 0 H LEU A 7 14.977 8.173 -0.557 1.00 0.00 H new ATOM 0 HA LEU A 7 16.701 8.362 -2.990 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.805 6.208 -1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.696 6.076 -3.416 1.00 0.00 H new ATOM 0 HG LEU A 7 17.056 6.280 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.298 3.788 -0.884 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.586 4.269 -0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.308 3.806 -2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 7 18.988 5.295 -1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.075 5.323 -3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.501 6.849 -2.601 1.00 0.00 H new ATOM 99 N CYS A 8 14.397 9.921 -3.474 1.00 0.00 N ATOM 100 CA CYS A 8 13.431 10.571 -4.401 1.00 0.00 C ATOM 101 C CYS A 8 13.788 12.054 -4.730 1.00 0.00 C ATOM 102 O CYS A 8 14.359 12.783 -3.910 1.00 0.00 O ATOM 103 CB CYS A 8 12.014 10.464 -3.820 1.00 0.00 C ATOM 104 SG CYS A 8 11.848 11.575 -2.422 1.00 0.00 S ATOM 0 H CYS A 8 14.836 10.571 -2.821 1.00 0.00 H new ATOM 0 HA CYS A 8 13.485 10.038 -5.350 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.278 10.713 -4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.815 9.439 -3.508 1.00 0.00 H new ATOM 109 N HIS A 9 13.369 12.531 -5.910 1.00 0.00 N ATOM 110 CA HIS A 9 13.483 13.964 -6.290 1.00 0.00 C ATOM 111 C HIS A 9 12.621 14.970 -5.430 1.00 0.00 C ATOM 112 O HIS A 9 11.570 14.577 -4.911 1.00 0.00 O ATOM 113 CB HIS A 9 13.190 14.102 -7.813 1.00 0.00 C ATOM 114 CG HIS A 9 11.743 13.913 -8.274 1.00 0.00 C ATOM 115 ND1 HIS A 9 11.074 12.700 -8.262 1.00 0.00 N ATOM 116 CD2 HIS A 9 10.862 14.963 -8.569 1.00 0.00 C ATOM 117 CE1 HIS A 9 9.811 13.148 -8.557 1.00 0.00 C ATOM 118 NE2 HIS A 9 9.589 14.475 -8.792 1.00 0.00 N ATOM 0 H HIS A 9 12.943 11.947 -6.630 1.00 0.00 H new ATOM 0 HA HIS A 9 14.506 14.265 -6.065 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.517 15.092 -8.130 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.809 13.377 -8.342 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.139 16.006 -8.615 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.989 12.449 -8.604 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.733 14.963 -9.055 1.00 0.00 H new