USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.565 0.758 -0.121 1.00 0.00 N ATOM 24 CA LEU A 3 0.194 0.307 -1.458 1.00 0.00 C ATOM 25 C LEU A 3 -1.155 0.888 -1.874 1.00 0.00 C ATOM 26 O LEU A 3 -1.863 1.482 -1.060 1.00 0.00 O ATOM 27 CB LEU A 3 0.130 -1.226 -1.504 1.00 0.00 C ATOM 28 CG LEU A 3 1.438 -1.969 -1.834 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.291 -2.759 -3.126 1.00 0.00 C ATOM 30 CD2 LEU A 3 2.631 -1.025 -1.929 1.00 0.00 C ATOM 0 HA LEU A 3 0.955 0.658 -2.155 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.226 -1.580 -0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.618 -1.512 -2.243 1.00 0.00 H new ATOM 0 HG LEU A 3 1.631 -2.657 -1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.225 -3.278 -3.344 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.488 -3.488 -3.017 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.055 -2.078 -3.944 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.529 -1.596 -2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.452 -0.291 -2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.766 -0.512 -0.977 1.00 0.00 H new ATOM 42 N PRO A 4 -1.529 0.720 -3.155 1.00 0.00 N ATOM 43 CA PRO A 4 -2.800 1.226 -3.686 1.00 0.00 C ATOM 44 C PRO A 4 -4.004 0.584 -3.008 1.00 0.00 C ATOM 45 O PRO A 4 -5.068 1.194 -2.899 1.00 0.00 O ATOM 46 CB PRO A 4 -2.759 0.833 -5.169 1.00 0.00 C ATOM 47 CG PRO A 4 -1.322 0.572 -5.461 1.00 0.00 C ATOM 48 CD PRO A 4 -0.746 0.025 -4.190 1.00 0.00 C ATOM 0 HA PRO A 4 -2.908 2.298 -3.519 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.367 -0.051 -5.360 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.151 1.631 -5.799 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.211 -0.139 -6.280 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.811 1.486 -5.762 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.861 -1.057 -4.126 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.319 0.238 -4.103 1.00 0.00 H new ATOM 56 N TRP A 5 -3.831 -0.655 -2.559 1.00 0.00 N ATOM 57 CA TRP A 5 -4.907 -1.385 -1.898 1.00 0.00 C ATOM 58 C TRP A 5 -4.613 -1.571 -0.411 1.00 0.00 C ATOM 59 O TRP A 5 -4.969 -2.591 0.179 1.00 0.00 O ATOM 60 CB TRP A 5 -5.125 -2.748 -2.566 1.00 0.00 C ATOM 61 CG TRP A 5 -3.889 -3.325 -3.192 1.00 0.00 C ATOM 62 CD1 TRP A 5 -2.739 -3.688 -2.552 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.679 -3.603 -4.582 1.00 0.00 C ATOM 64 NE1 TRP A 5 -1.830 -4.179 -3.457 1.00 0.00 N ATOM 65 CE2 TRP A 5 -2.383 -4.136 -4.710 1.00 0.00 C ATOM 66 CE3 TRP A 5 -4.462 -3.454 -5.730 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -1.853 -4.520 -5.940 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -3.936 -3.836 -6.950 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.642 -4.364 -7.047 1.00 0.00 C ATOM 0 H TRP A 5 -2.957 -1.174 -2.641 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.818 -0.795 -1.996 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.505 -3.449 -1.823 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.895 -2.647 -3.331 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.569 -3.602 -1.489 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.895 -4.520 -3.233 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.460 -3.048 -5.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.855 -4.926 -6.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.533 -3.726 -7.843 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.260 -4.654 -8.015 1.00 0.00 H new ATOM 80 N SER A 6 -3.967 -0.576 0.188 1.00 0.00 N ATOM 81 CA SER A 6 -3.632 -0.625 1.608 1.00 0.00 C ATOM 82 C SER A 6 -2.749 -1.827 1.926 1.00 0.00 C ATOM 83 O SER A 6 -3.202 -2.802 2.525 1.00 0.00 O ATOM 84 CB SER A 6 -4.907 -0.679 2.454 1.00 0.00 C ATOM 85 OG SER A 6 -4.686 -0.138 3.745 1.00 0.00 O ATOM 0 H SER A 6 -3.665 0.274 -0.287 1.00 0.00 H new ATOM 0 HA SER A 6 -3.078 0.281 1.851 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.702 -0.125 1.955 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.245 -1.711 2.542 1.00 0.00 H new ATOM 0 HG SER A 6 -5.516 -0.183 4.265 1.00 0.00 H new ATOM 91 N ASP A 7 -1.485 -1.752 1.521 1.00 0.00 N ATOM 92 CA ASP A 7 -0.541 -2.823 1.761 1.00 0.00 C ATOM 93 C ASP A 7 0.888 -2.311 1.583 1.00 0.00 C ATOM 94 O ASP A 7 1.163 -1.130 1.792 1.00 0.00 O ATOM 95 CB ASP A 7 -0.824 -3.988 0.808 1.00 0.00 C ATOM 96 CG ASP A 7 -0.623 -5.337 1.470 1.00 0.00 C ATOM 97 OD1 ASP A 7 -1.085 -5.510 2.617 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.002 -6.220 0.841 1.00 0.00 O ATOM 0 H ASP A 7 -1.095 -0.952 1.022 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.652 -3.179 2.785 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.848 -3.915 0.443 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.169 -3.911 -0.060 1.00 0.00 H new ATOM 103 N GLY A 8 1.784 -3.202 1.191 1.00 0.00 N ATOM 104 CA GLY A 8 3.171 -2.829 0.985 1.00 0.00 C ATOM 105 C GLY A 8 3.854 -2.380 2.266 1.00 0.00 C ATOM 106 O GLY A 8 3.320 -1.542 2.991 1.00 0.00 O ATOM 0 H GLY A 8 1.576 -4.184 1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.713 -3.677 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.222 -2.025 0.250 1.00 0.00 H new ATOM 110 N PRO A 9 5.048 -2.921 2.574 1.00 0.00 N ATOM 111 CA PRO A 9 5.792 -2.557 3.778 1.00 0.00 C ATOM 112 C PRO A 9 6.619 -1.290 3.584 1.00 0.00 C ATOM 113 O PRO A 9 7.611 -1.292 2.855 1.00 0.00 O ATOM 114 CB PRO A 9 6.702 -3.763 3.985 1.00 0.00 C ATOM 115 CG PRO A 9 6.987 -4.254 2.606 1.00 0.00 C ATOM 116 CD PRO A 9 5.769 -3.930 1.772 1.00 0.00 C ATOM 0 HA PRO A 9 5.139 -2.340 4.623 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.619 -3.484 4.505 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.215 -4.530 4.587 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.875 -3.771 2.199 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.180 -5.327 2.609 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.047 -3.538 0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.156 -4.815 1.599 1.00 0.00 H new ATOM 124 N CYS A 10 6.206 -0.210 4.240 1.00 0.00 N ATOM 125 CA CYS A 10 6.911 1.064 4.137 1.00 0.00 C ATOM 126 C CYS A 10 8.372 0.916 4.550 1.00 0.00 C ATOM 127 O CYS A 10 8.692 -0.069 5.249 1.00 0.00 O ATOM 128 CB CYS A 10 6.230 2.123 5.007 1.00 0.00 C ATOM 129 SG CYS A 10 4.496 2.462 4.557 1.00 0.00 S ATOM 130 OXT CYS A 10 9.185 1.785 4.170 1.00 0.00 O ATOM 0 H CYS A 10 5.387 -0.191 4.848 1.00 0.00 H new ATOM 0 HA CYS A 10 6.877 1.382 3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.267 1.800 6.047 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.798 3.051 4.941 1.00 0.00 H new ATOM 0 HG CYS A 10 4.011 3.369 5.352 1.00 0.00 H new