USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 hydrogens (2 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 Set 1.1: A 1 GLY N :NH3+ -132:sc= 0.0345 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 118:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.873 -13.697 5.353 1.00 0.00 N ATOM 2 CA GLY A 1 -16.881 -14.375 4.511 1.00 0.00 C ATOM 3 C GLY A 1 -15.677 -13.488 4.318 1.00 0.00 C ATOM 4 O GLY A 1 -15.252 -12.820 5.257 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.196 -14.345 6.099 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.443 -12.856 5.788 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.684 -13.408 4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.580 -15.315 4.974 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.320 -14.622 3.544 1.00 0.00 H new ATOM 10 N CYS A 2 -15.102 -13.480 3.118 1.00 0.00 N ATOM 11 CA CYS A 2 -14.173 -12.453 2.677 1.00 0.00 C ATOM 12 C CYS A 2 -14.293 -12.342 1.158 1.00 0.00 C ATOM 13 O CYS A 2 -14.570 -11.270 0.638 1.00 0.00 O ATOM 14 CB CYS A 2 -12.748 -12.798 3.127 1.00 0.00 C ATOM 15 SG CYS A 2 -11.820 -11.437 3.889 1.00 0.00 S ATOM 0 H CYS A 2 -15.274 -14.200 2.416 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.411 -11.488 3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.800 -13.623 3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.189 -13.157 2.263 1.00 0.00 H new ATOM 20 N CYS A 3 -14.174 -13.461 0.437 1.00 0.00 N ATOM 21 CA CYS A 3 -14.517 -13.570 -0.980 1.00 0.00 C ATOM 22 C CYS A 3 -16.028 -13.411 -1.278 1.00 0.00 C ATOM 23 O CYS A 3 -16.473 -13.690 -2.399 1.00 0.00 O ATOM 24 CB CYS A 3 -13.966 -14.887 -1.516 1.00 0.00 C ATOM 25 SG CYS A 3 -13.611 -14.844 -3.290 1.00 0.00 S ATOM 0 H CYS A 3 -13.828 -14.335 0.834 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.053 -12.732 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -13.053 -15.138 -0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.684 -15.682 -1.315 1.00 0.00 H new ATOM 30 N SER A 4 -16.823 -13.054 -0.272 1.00 0.00 N ATOM 31 CA SER A 4 -18.265 -12.926 -0.273 1.00 0.00 C ATOM 32 C SER A 4 -18.635 -11.513 -0.738 1.00 0.00 C ATOM 33 O SER A 4 -18.303 -11.120 -1.860 1.00 0.00 O ATOM 34 CB SER A 4 -18.753 -13.322 1.129 1.00 0.00 C ATOM 35 OG SER A 4 -17.984 -12.724 2.172 1.00 0.00 O ATOM 0 H SER A 4 -16.432 -12.828 0.643 1.00 0.00 H new ATOM 0 HA SER A 4 -18.769 -13.589 -0.976 1.00 0.00 H new ATOM 0 HB2 SER A 4 -19.797 -13.030 1.241 1.00 0.00 H new ATOM 0 HB3 SER A 4 -18.712 -14.407 1.230 1.00 0.00 H new ATOM 0 HG SER A 4 -18.560 -12.142 2.710 1.00 0.00 H new ATOM 41 N ASP A 5 -19.323 -10.765 0.119 1.00 0.00 N ATOM 42 CA ASP A 5 -19.572 -9.332 0.090 1.00 0.00 C ATOM 43 C ASP A 5 -18.280 -8.534 -0.164 1.00 0.00 C ATOM 44 O ASP A 5 -17.184 -9.003 0.151 1.00 0.00 O ATOM 45 CB ASP A 5 -20.206 -8.939 1.436 1.00 0.00 C ATOM 46 CG ASP A 5 -19.314 -9.309 2.626 1.00 0.00 C ATOM 47 OD1 ASP A 5 -19.203 -10.524 2.934 1.00 0.00 O ATOM 48 OD2 ASP A 5 -18.725 -8.408 3.257 1.00 0.00 O ATOM 0 H ASP A 5 -19.764 -11.194 0.933 1.00 0.00 H new ATOM 0 HA ASP A 5 -20.246 -9.094 -0.732 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -20.396 -7.866 1.447 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -21.171 -9.435 1.540 1.00 0.00 H new ATOM 53 N PRO A 6 -18.384 -7.338 -0.769 1.00 0.00 N ATOM 54 CA PRO A 6 -17.229 -6.572 -1.215 1.00 0.00 C ATOM 55 C PRO A 6 -16.480 -5.955 -0.031 1.00 0.00 C ATOM 56 O PRO A 6 -16.910 -6.038 1.116 1.00 0.00 O ATOM 57 CB PRO A 6 -17.784 -5.532 -2.193 1.00 0.00 C ATOM 58 CG PRO A 6 -19.204 -5.305 -1.692 1.00 0.00 C ATOM 59 CD PRO A 6 -19.614 -6.670 -1.157 1.00 0.00 C ATOM 0 HA PRO A 6 -16.483 -7.194 -1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.200 -4.612 -2.177 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.773 -5.899 -3.219 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.238 -4.542 -0.914 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -19.864 -4.973 -2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.287 -6.569 -0.306 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.145 -7.243 -1.917 1.00 0.00 H new ATOM 67 N LEU A 7 -15.323 -5.358 -0.327 1.00 0.00 N ATOM 68 CA LEU A 7 -14.313 -4.782 0.574 1.00 0.00 C ATOM 69 C LEU A 7 -13.326 -5.849 1.062 1.00 0.00 C ATOM 70 O LEU A 7 -12.242 -5.497 1.533 1.00 0.00 O ATOM 71 CB LEU A 7 -14.887 -3.959 1.751 1.00 0.00 C ATOM 72 CG LEU A 7 -15.849 -2.822 1.352 1.00 0.00 C ATOM 73 CD1 LEU A 7 -16.494 -2.195 2.592 1.00 0.00 C ATOM 74 CD2 LEU A 7 -15.135 -1.713 0.571 1.00 0.00 C ATOM 0 H LEU A 7 -15.039 -5.254 -1.301 1.00 0.00 H new ATOM 0 HA LEU A 7 -13.773 -4.057 -0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.411 -4.636 2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.057 -3.530 2.312 1.00 0.00 H new ATOM 0 HG LEU A 7 -16.611 -3.272 0.716 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -17.169 -1.395 2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -17.055 -2.956 3.134 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.718 -1.787 3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -15.850 -0.933 0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.342 -1.287 1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.704 -2.129 -0.340 1.00 0.00 H new ATOM 86 N CYS A 8 -13.628 -7.137 0.882 1.00 0.00 N ATOM 87 CA CYS A 8 -12.634 -8.212 0.884 1.00 0.00 C ATOM 88 C CYS A 8 -12.747 -9.094 -0.366 1.00 0.00 C ATOM 89 O CYS A 8 -11.881 -9.937 -0.618 1.00 0.00 O ATOM 90 CB CYS A 8 -12.710 -9.034 2.178 1.00 0.00 C ATOM 91 SG CYS A 8 -11.316 -10.186 2.374 1.00 0.00 S ATOM 0 H CYS A 8 -14.581 -7.466 0.729 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.648 -7.749 0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.736 -8.356 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.643 -9.597 2.190 1.00 0.00 H new ATOM 96 N ALA A 9 -13.763 -8.879 -1.205 1.00 0.00 N ATOM 97 CA ALA A 9 -14.029 -9.764 -2.326 1.00 0.00 C ATOM 98 C ALA A 9 -12.848 -9.815 -3.286 1.00 0.00 C ATOM 99 O ALA A 9 -12.463 -10.904 -3.712 1.00 0.00 O ATOM 100 CB ALA A 9 -15.328 -9.380 -3.035 1.00 0.00 C ATOM 0 H ALA A 9 -14.412 -8.097 -1.123 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.162 -10.772 -1.933 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.502 -10.059 -3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.159 -9.448 -2.333 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.251 -8.359 -3.408 1.00 0.00 H new ATOM 106 N TRP A 10 -12.241 -8.669 -3.604 1.00 0.00 N ATOM 107 CA TRP A 10 -11.071 -8.624 -4.454 1.00 0.00 C ATOM 108 C TRP A 10 -9.839 -9.286 -3.837 1.00 0.00 C ATOM 109 O TRP A 10 -8.943 -9.704 -4.573 1.00 0.00 O ATOM 110 CB TRP A 10 -10.784 -7.172 -4.814 1.00 0.00 C ATOM 111 CG TRP A 10 -9.865 -6.407 -3.911 1.00 0.00 C ATOM 112 CD1 TRP A 10 -10.201 -5.792 -2.756 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.434 -6.181 -4.080 1.00 0.00 C ATOM 114 NE1 TRP A 10 -9.097 -5.153 -2.232 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.973 -5.371 -3.001 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.479 -6.578 -5.042 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.636 -4.965 -2.892 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.134 -6.173 -4.944 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.713 -5.369 -3.871 1.00 0.00 C ATOM 0 H TRP A 10 -12.553 -7.755 -3.276 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.291 -9.204 -5.350 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.363 -7.151 -5.819 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.735 -6.641 -4.855 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.185 -5.800 -2.311 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.110 -4.590 -1.382 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.786 -7.203 -5.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.319 -4.348 -2.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.423 -6.481 -5.696 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.680 -5.062 -3.799 1.00 0.00 H new ATOM 130 N ARG A 11 -9.771 -9.388 -2.504 1.00 0.00 N ATOM 131 CA ARG A 11 -8.689 -10.114 -1.839 1.00 0.00 C ATOM 132 C ARG A 11 -8.886 -11.590 -2.139 1.00 0.00 C ATOM 133 O ARG A 11 -7.967 -12.219 -2.660 1.00 0.00 O ATOM 134 CB ARG A 11 -8.581 -9.770 -0.338 1.00 0.00 C ATOM 135 CG ARG A 11 -8.063 -10.932 0.531 1.00 0.00 C ATOM 136 CD ARG A 11 -7.371 -10.428 1.802 1.00 0.00 C ATOM 137 NE ARG A 11 -7.107 -11.500 2.778 1.00 0.00 N ATOM 138 CZ ARG A 11 -6.336 -12.586 2.655 1.00 0.00 C ATOM 139 NH1 ARG A 11 -5.676 -12.868 1.535 1.00 0.00 N ATOM 140 NH2 ARG A 11 -6.222 -13.424 3.673 1.00 0.00 N ATOM 0 H ARG A 11 -10.453 -8.976 -1.867 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.718 -9.807 -2.228 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.916 -8.915 -0.218 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.562 -9.465 0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.895 -11.581 0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.364 -11.536 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.429 -9.951 1.531 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.993 -9.664 2.269 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.580 -11.399 3.676 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.748 -12.246 0.730 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.098 -13.707 1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.720 -13.240 4.544 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.636 -14.254 3.587 1.00 0.00 H new ATOM 154 N CYS A 12 -10.101 -12.079 -1.898 1.00 0.00 N ATOM 155 CA CYS A 12 -10.512 -13.463 -1.803 1.00 0.00 C ATOM 156 C CYS A 12 -9.528 -14.234 -0.916 1.00 0.00 C ATOM 157 O CYS A 12 -9.765 -14.379 0.281 1.00 0.00 O ATOM 158 CB CYS A 12 -10.688 -14.017 -3.228 1.00 0.00 C ATOM 159 SG CYS A 12 -11.700 -15.506 -3.413 1.00 0.00 S ATOM 0 H CYS A 12 -10.891 -11.450 -1.752 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.478 -13.574 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.125 -13.232 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.699 -14.228 -3.634 1.00 0.00 H new HETATM 164 N NH2 A 13 -8.388 -14.665 -1.421 1.00 0.00 N TER 167 NH2 A 13