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 Single : A 1 GLY N :NH3+ -157:sc= 0.949 (180deg=0.599) USER MOD Single : A 4 SER OG : rot -54:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.163 -14.472 4.346 1.00 0.00 N ATOM 2 CA GLY A 1 -16.775 -14.806 4.012 1.00 0.00 C ATOM 3 C GLY A 1 -16.301 -13.896 2.901 1.00 0.00 C ATOM 4 O GLY A 1 -17.075 -13.589 1.989 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.372 -14.786 5.315 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.298 -13.443 4.278 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.805 -14.950 3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.139 -14.691 4.890 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.703 -15.848 3.701 1.00 0.00 H new ATOM 10 N CYS A 2 -15.055 -13.425 2.983 1.00 0.00 N ATOM 11 CA CYS A 2 -14.655 -12.170 2.355 1.00 0.00 C ATOM 12 C CYS A 2 -14.698 -12.174 0.829 1.00 0.00 C ATOM 13 O CYS A 2 -14.657 -11.109 0.229 1.00 0.00 O ATOM 14 CB CYS A 2 -13.256 -11.754 2.841 1.00 0.00 C ATOM 15 SG CYS A 2 -13.283 -10.260 3.848 1.00 0.00 S ATOM 0 H CYS A 2 -14.303 -13.900 3.482 1.00 0.00 H new ATOM 0 HA CYS A 2 -15.403 -11.441 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.820 -12.569 3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.609 -11.594 1.978 1.00 0.00 H new ATOM 20 N CYS A 3 -14.729 -13.334 0.172 1.00 0.00 N ATOM 21 CA CYS A 3 -14.928 -13.378 -1.274 1.00 0.00 C ATOM 22 C CYS A 3 -16.333 -12.898 -1.666 1.00 0.00 C ATOM 23 O CYS A 3 -16.550 -12.421 -2.780 1.00 0.00 O ATOM 24 CB CYS A 3 -14.685 -14.792 -1.780 1.00 0.00 C ATOM 25 SG CYS A 3 -13.112 -15.499 -1.242 1.00 0.00 S ATOM 0 H CYS A 3 -14.620 -14.247 0.614 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.213 -12.700 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -15.497 -15.434 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.717 -14.789 -2.870 1.00 0.00 H new ATOM 30 N SER A 4 -17.313 -13.103 -0.785 1.00 0.00 N ATOM 31 CA SER A 4 -18.726 -12.864 -1.031 1.00 0.00 C ATOM 32 C SER A 4 -19.161 -11.494 -0.510 1.00 0.00 C ATOM 33 O SER A 4 -19.554 -10.650 -1.314 1.00 0.00 O ATOM 34 CB SER A 4 -19.543 -14.044 -0.501 1.00 0.00 C ATOM 35 OG SER A 4 -19.392 -14.222 0.896 1.00 0.00 O ATOM 0 H SER A 4 -17.131 -13.454 0.155 1.00 0.00 H new ATOM 0 HA SER A 4 -18.918 -12.814 -2.103 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.596 -13.886 -0.732 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.237 -14.955 -1.016 1.00 0.00 H new ATOM 0 HG SER A 4 -18.440 -14.296 1.115 1.00 0.00 H new ATOM 41 N ASP A 5 -19.096 -11.259 0.807 1.00 0.00 N ATOM 42 CA ASP A 5 -19.369 -9.957 1.386 1.00 0.00 C ATOM 43 C ASP A 5 -18.310 -8.964 0.882 1.00 0.00 C ATOM 44 O ASP A 5 -17.153 -9.350 0.716 1.00 0.00 O ATOM 45 CB ASP A 5 -19.510 -10.062 2.911 1.00 0.00 C ATOM 46 CG ASP A 5 -18.259 -10.413 3.718 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.573 -9.493 4.220 1.00 0.00 O ATOM 48 OD2 ASP A 5 -18.061 -11.606 4.058 1.00 0.00 O ATOM 0 H ASP A 5 -18.852 -11.973 1.493 1.00 0.00 H new ATOM 0 HA ASP A 5 -20.332 -9.565 1.059 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.890 -9.109 3.279 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -20.270 -10.813 3.127 1.00 0.00 H new ATOM 53 N PRO A 6 -18.701 -7.721 0.545 1.00 0.00 N ATOM 54 CA PRO A 6 -17.929 -6.859 -0.342 1.00 0.00 C ATOM 55 C PRO A 6 -16.679 -6.275 0.313 1.00 0.00 C ATOM 56 O PRO A 6 -16.413 -6.445 1.500 1.00 0.00 O ATOM 57 CB PRO A 6 -18.900 -5.746 -0.765 1.00 0.00 C ATOM 58 CG PRO A 6 -19.834 -5.633 0.433 1.00 0.00 C ATOM 59 CD PRO A 6 -19.967 -7.087 0.878 1.00 0.00 C ATOM 0 HA PRO A 6 -17.548 -7.431 -1.188 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.379 -4.809 -0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.440 -6.006 -1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.415 -5.004 1.218 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.797 -5.202 0.159 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.167 -7.152 1.947 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.796 -7.578 0.368 1.00 0.00 H new ATOM 67 N LEU A 7 -15.927 -5.511 -0.477 1.00 0.00 N ATOM 68 CA LEU A 7 -14.851 -4.616 -0.067 1.00 0.00 C ATOM 69 C LEU A 7 -13.610 -5.353 0.433 1.00 0.00 C ATOM 70 O LEU A 7 -12.640 -4.726 0.852 1.00 0.00 O ATOM 71 CB LEU A 7 -15.386 -3.553 0.918 1.00 0.00 C ATOM 72 CG LEU A 7 -15.194 -2.138 0.360 1.00 0.00 C ATOM 73 CD1 LEU A 7 -16.089 -1.159 1.121 1.00 0.00 C ATOM 74 CD2 LEU A 7 -13.733 -1.688 0.459 1.00 0.00 C ATOM 0 H LEU A 7 -16.064 -5.502 -1.488 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.499 -4.087 -0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.444 -3.731 1.111 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.868 -3.644 1.873 1.00 0.00 H new ATOM 0 HG LEU A 7 -15.471 -2.150 -0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -15.950 -0.154 0.722 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -17.132 -1.454 1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.824 -1.170 2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.634 -0.681 0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.421 -1.692 1.503 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.103 -2.371 -0.110 1.00 0.00 H new ATOM 86 N CYS A 8 -13.610 -6.681 0.351 1.00 0.00 N ATOM 87 CA CYS A 8 -12.446 -7.520 0.565 1.00 0.00 C ATOM 88 C CYS A 8 -12.304 -8.631 -0.479 1.00 0.00 C ATOM 89 O CYS A 8 -11.264 -9.297 -0.510 1.00 0.00 O ATOM 90 CB CYS A 8 -12.479 -8.072 1.988 1.00 0.00 C ATOM 91 SG CYS A 8 -13.998 -8.863 2.557 1.00 0.00 S ATOM 0 H CYS A 8 -14.450 -7.215 0.126 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.557 -6.902 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -11.670 -8.796 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -12.255 -7.251 2.669 1.00 0.00 H new ATOM 96 N ALA A 9 -13.287 -8.785 -1.368 1.00 0.00 N ATOM 97 CA ALA A 9 -13.390 -9.870 -2.333 1.00 0.00 C ATOM 98 C ALA A 9 -12.206 -9.936 -3.293 1.00 0.00 C ATOM 99 O ALA A 9 -11.789 -11.031 -3.669 1.00 0.00 O ATOM 100 CB ALA A 9 -14.709 -9.726 -3.094 1.00 0.00 C ATOM 0 H ALA A 9 -14.063 -8.127 -1.434 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.372 -10.812 -1.784 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.800 -10.533 -3.821 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.541 -9.775 -2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -14.727 -8.767 -3.612 1.00 0.00 H new ATOM 106 N TRP A 10 -11.637 -8.786 -3.660 1.00 0.00 N ATOM 107 CA TRP A 10 -10.501 -8.652 -4.558 1.00 0.00 C ATOM 108 C TRP A 10 -9.245 -9.421 -4.146 1.00 0.00 C ATOM 109 O TRP A 10 -8.359 -9.626 -4.977 1.00 0.00 O ATOM 110 CB TRP A 10 -10.216 -7.154 -4.721 1.00 0.00 C ATOM 111 CG TRP A 10 -9.375 -6.516 -3.651 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.585 -6.626 -2.320 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.197 -5.663 -3.785 1.00 0.00 C ATOM 114 NE1 TRP A 10 -8.592 -5.967 -1.633 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.689 -5.377 -2.483 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.529 -5.063 -4.871 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.539 -4.602 -2.273 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.391 -4.260 -4.670 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.877 -4.051 -3.380 1.00 0.00 C ATOM 0 H TRP A 10 -11.975 -7.885 -3.321 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.775 -9.115 -5.506 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.722 -7.002 -5.681 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.169 -6.627 -4.766 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.410 -7.153 -1.864 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.533 -5.922 -0.616 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.896 -5.222 -5.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.168 -4.432 -1.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.907 -3.799 -5.518 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.978 -3.470 -3.241 1.00 0.00 H new ATOM 130 N ARG A 11 -9.150 -9.839 -2.884 1.00 0.00 N ATOM 131 CA ARG A 11 -8.029 -10.589 -2.338 1.00 0.00 C ATOM 132 C ARG A 11 -8.508 -11.198 -1.019 1.00 0.00 C ATOM 133 O ARG A 11 -7.917 -10.954 0.031 1.00 0.00 O ATOM 134 CB ARG A 11 -6.806 -9.649 -2.179 1.00 0.00 C ATOM 135 CG ARG A 11 -5.458 -10.350 -2.402 1.00 0.00 C ATOM 136 CD ARG A 11 -5.159 -11.512 -1.446 1.00 0.00 C ATOM 137 NE ARG A 11 -3.726 -11.840 -1.464 1.00 0.00 N ATOM 138 CZ ARG A 11 -3.069 -12.668 -2.286 1.00 0.00 C ATOM 139 NH1 ARG A 11 -3.712 -13.464 -3.136 1.00 0.00 N ATOM 140 NH2 ARG A 11 -1.741 -12.672 -2.258 1.00 0.00 N ATOM 0 H ARG A 11 -9.878 -9.656 -2.194 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.701 -11.395 -2.995 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.898 -8.824 -2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.819 -9.215 -1.179 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.427 -10.725 -3.425 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.663 -9.611 -2.309 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.464 -11.245 -0.434 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.742 -12.387 -1.735 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.157 -11.375 -0.757 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.731 -13.453 -3.173 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.186 -14.085 -3.751 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.242 -12.053 -1.619 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.220 -13.295 -2.875 1.00 0.00 H new ATOM 154 N CYS A 12 -9.638 -11.913 -1.044 1.00 0.00 N ATOM 155 CA CYS A 12 -10.182 -12.585 0.112 1.00 0.00 C ATOM 156 C CYS A 12 -9.213 -13.694 0.513 1.00 0.00 C ATOM 157 O CYS A 12 -9.146 -14.750 -0.108 1.00 0.00 O ATOM 158 CB CYS A 12 -11.577 -13.108 -0.222 1.00 0.00 C ATOM 159 SG CYS A 12 -11.730 -14.088 -1.741 1.00 0.00 S ATOM 0 H CYS A 12 -10.199 -12.035 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.292 -11.909 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.922 -13.717 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -12.253 -12.256 -0.296 1.00 0.00 H new HETATM 164 N NH2 A 13 -8.406 -13.457 1.524 1.00 0.00 N TER 167 NH2 A 13