USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 3 THR OG1 : rot -95:sc= -0.458! USER MOD Set 1.2: A 10 HIS : no HD1:sc= -0.783 K(o=-1.2,f=-2.4) USER MOD Single : A 1 CYS N :NH3+ 159:sc= -0.0285 (180deg=-0.385) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.554 -4.512 -4.007 1.00 0.00 N ATOM 2 CA CYS A 1 2.167 -3.354 -3.296 1.00 0.00 C ATOM 3 C CYS A 1 3.544 -3.765 -2.768 1.00 0.00 C ATOM 4 O CYS A 1 4.118 -4.755 -3.223 1.00 0.00 O ATOM 5 CB CYS A 1 1.228 -2.916 -2.161 1.00 0.00 C ATOM 6 SG CYS A 1 1.980 -3.244 -0.552 1.00 0.00 S ATOM 0 H1 CYS A 1 0.523 -4.383 -4.055 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.941 -4.572 -4.970 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.770 -5.389 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 1 2.304 -2.509 -3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.006 -1.853 -2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.280 -3.448 -2.241 1.00 0.00 H new ATOM 13 N CYS A 2 4.077 -3.003 -1.816 1.00 0.00 N ATOM 14 CA CYS A 2 5.387 -3.304 -1.254 1.00 0.00 C ATOM 15 C CYS A 2 5.340 -4.515 -0.325 1.00 0.00 C ATOM 16 O CYS A 2 6.029 -5.510 -0.554 1.00 0.00 O ATOM 17 CB CYS A 2 5.908 -2.098 -0.471 1.00 0.00 C ATOM 18 SG CYS A 2 5.183 -0.574 -1.126 1.00 0.00 S ATOM 0 H CYS A 2 3.624 -2.179 -1.421 1.00 0.00 H new ATOM 0 HA CYS A 2 6.054 -3.533 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.659 -2.204 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.995 -2.052 -0.539 1.00 0.00 H new ATOM 23 N THR A 3 4.554 -4.410 0.742 1.00 0.00 N ATOM 24 CA THR A 3 4.463 -5.494 1.721 1.00 0.00 C ATOM 25 C THR A 3 3.043 -6.026 1.876 1.00 0.00 C ATOM 26 O THR A 3 2.710 -7.102 1.382 1.00 0.00 O ATOM 27 CB THR A 3 4.931 -4.982 3.082 1.00 0.00 C ATOM 28 OG1 THR A 3 3.908 -4.167 3.652 1.00 0.00 O ATOM 29 CG2 THR A 3 6.209 -4.161 2.911 1.00 0.00 C ATOM 0 H THR A 3 3.976 -3.596 0.952 1.00 0.00 H new ATOM 0 HA THR A 3 5.093 -6.307 1.359 1.00 0.00 H new ATOM 0 HB THR A 3 5.135 -5.826 3.741 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.088 -3.226 3.447 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.540 -3.797 3.883 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.987 -4.786 2.473 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.012 -3.314 2.254 1.00 0.00 H new ATOM 37 N ALA A 4 2.228 -5.267 2.598 1.00 0.00 N ATOM 38 CA ALA A 4 0.847 -5.649 2.863 1.00 0.00 C ATOM 39 C ALA A 4 -0.001 -4.398 3.017 1.00 0.00 C ATOM 40 O ALA A 4 -1.097 -4.298 2.456 1.00 0.00 O ATOM 41 CB ALA A 4 0.773 -6.479 4.146 1.00 0.00 C ATOM 0 H ALA A 4 2.503 -4.377 3.013 1.00 0.00 H new ATOM 0 HA ALA A 4 0.473 -6.245 2.031 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.262 -6.761 4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.379 -7.378 4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.150 -5.890 4.982 1.00 0.00 H new ATOM 47 N LEU A 5 0.535 -3.438 3.767 1.00 0.00 N ATOM 48 CA LEU A 5 -0.155 -2.173 3.993 1.00 0.00 C ATOM 49 C LEU A 5 -0.751 -1.645 2.693 1.00 0.00 C ATOM 50 O LEU A 5 -0.073 -0.964 1.923 1.00 0.00 O ATOM 51 CB LEU A 5 0.820 -1.135 4.558 1.00 0.00 C ATOM 52 CG LEU A 5 1.903 -1.837 5.378 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.687 -0.798 6.185 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.252 -2.837 6.336 1.00 0.00 C ATOM 0 H LEU A 5 1.442 -3.513 4.227 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.959 -2.348 4.708 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.275 -0.569 3.745 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.284 -0.420 5.182 1.00 0.00 H new ATOM 0 HG LEU A 5 2.580 -2.364 4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.459 -1.298 6.770 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.152 -0.084 5.505 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.009 -0.271 6.856 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.025 -3.337 6.920 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.574 -2.310 7.007 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.693 -3.578 5.764 1.00 0.00 H new ATOM 66 N CYS A 6 -2.022 -1.954 2.455 1.00 0.00 N ATOM 67 CA CYS A 6 -2.687 -1.492 1.243 1.00 0.00 C ATOM 68 C CYS A 6 -3.013 -0.006 1.353 1.00 0.00 C ATOM 69 O CYS A 6 -3.965 0.479 0.743 1.00 0.00 O ATOM 70 CB CYS A 6 -3.978 -2.284 1.012 1.00 0.00 C ATOM 71 SG CYS A 6 -3.604 -4.055 0.940 1.00 0.00 S ATOM 0 H CYS A 6 -2.605 -2.515 3.076 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.015 -1.649 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.687 -2.085 1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.451 -1.964 0.083 1.00 0.00 H new ATOM 76 N SER A 7 -2.216 0.708 2.140 1.00 0.00 N ATOM 77 CA SER A 7 -2.428 2.138 2.332 1.00 0.00 C ATOM 78 C SER A 7 -1.643 2.945 1.303 1.00 0.00 C ATOM 79 O SER A 7 -0.740 2.424 0.647 1.00 0.00 O ATOM 80 CB SER A 7 -1.994 2.547 3.741 1.00 0.00 C ATOM 81 OG SER A 7 -3.106 2.447 4.621 1.00 0.00 O ATOM 0 H SER A 7 -1.422 0.323 2.652 1.00 0.00 H new ATOM 0 HA SER A 7 -3.490 2.345 2.203 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.184 1.905 4.086 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.611 3.567 3.734 1.00 0.00 H new ATOM 0 HG SER A 7 -2.832 2.707 5.525 1.00 0.00 H new ATOM 87 N ARG A 8 -1.991 4.221 1.171 1.00 0.00 N ATOM 88 CA ARG A 8 -1.308 5.093 0.225 1.00 0.00 C ATOM 89 C ARG A 8 0.086 5.430 0.741 1.00 0.00 C ATOM 90 O ARG A 8 0.633 6.490 0.438 1.00 0.00 O ATOM 91 CB ARG A 8 -2.107 6.384 0.017 1.00 0.00 C ATOM 92 CG ARG A 8 -3.596 6.120 0.264 1.00 0.00 C ATOM 93 CD ARG A 8 -4.090 5.014 -0.672 1.00 0.00 C ATOM 94 NE ARG A 8 -5.389 4.524 -0.229 1.00 0.00 N ATOM 95 CZ ARG A 8 -5.740 3.255 -0.410 1.00 0.00 C ATOM 96 NH1 ARG A 8 -6.906 2.837 0.000 1.00 0.00 N ATOM 97 NH2 ARG A 8 -4.918 2.428 -0.994 1.00 0.00 N ATOM 0 H ARG A 8 -2.736 4.671 1.703 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.223 4.573 -0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.748 7.158 0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.958 6.755 -0.997 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.755 5.828 1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.169 7.032 0.098 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.165 5.396 -1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.371 4.195 -0.691 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.039 5.165 0.227 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.547 3.484 0.459 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.176 1.863 -0.138 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.006 2.755 -1.312 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.187 1.454 -1.133 1.00 0.00 H new ATOM 111 N TYR A 9 0.649 4.517 1.525 1.00 0.00 N ATOM 112 CA TYR A 9 1.978 4.716 2.088 1.00 0.00 C ATOM 113 C TYR A 9 2.945 3.660 1.563 1.00 0.00 C ATOM 114 O TYR A 9 4.161 3.848 1.592 1.00 0.00 O ATOM 115 CB TYR A 9 1.911 4.636 3.615 1.00 0.00 C ATOM 116 CG TYR A 9 3.284 4.340 4.169 1.00 0.00 C ATOM 117 CD1 TYR A 9 4.388 5.084 3.739 1.00 0.00 C ATOM 118 CD2 TYR A 9 3.451 3.322 5.116 1.00 0.00 C ATOM 119 CE1 TYR A 9 5.660 4.812 4.256 1.00 0.00 C ATOM 120 CE2 TYR A 9 4.724 3.049 5.632 1.00 0.00 C ATOM 121 CZ TYR A 9 5.828 3.794 5.203 1.00 0.00 C ATOM 122 OH TYR A 9 7.083 3.527 5.712 1.00 0.00 O ATOM 0 H TYR A 9 0.207 3.635 1.784 1.00 0.00 H new ATOM 0 HA TYR A 9 2.338 5.701 1.790 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.539 5.576 4.022 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.210 3.858 3.918 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.259 5.868 3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.599 2.748 5.448 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.512 5.387 3.925 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.854 2.263 6.361 1.00 0.00 H new ATOM 0 HH TYR A 9 7.024 2.793 6.358 1.00 0.00 H new ATOM 132 N HIS A 10 2.394 2.547 1.083 1.00 0.00 N ATOM 133 CA HIS A 10 3.218 1.466 0.555 1.00 0.00 C ATOM 134 C HIS A 10 2.867 1.178 -0.903 1.00 0.00 C ATOM 135 O HIS A 10 1.838 0.569 -1.189 1.00 0.00 O ATOM 136 CB HIS A 10 3.008 0.196 1.384 1.00 0.00 C ATOM 137 CG HIS A 10 4.055 0.117 2.460 1.00 0.00 C ATOM 138 ND1 HIS A 10 4.325 -1.058 3.144 1.00 0.00 N ATOM 139 CD2 HIS A 10 4.905 1.060 2.986 1.00 0.00 C ATOM 140 CE1 HIS A 10 5.299 -0.796 4.034 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.688 0.480 3.980 1.00 0.00 N ATOM 0 H HIS A 10 1.390 2.372 1.049 1.00 0.00 H new ATOM 0 HA HIS A 10 4.261 1.776 0.612 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.013 0.201 1.830 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.065 -0.683 0.742 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.957 2.093 2.676 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.715 -1.528 4.710 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.405 0.933 4.546 1.00 0.00 H new ATOM 149 N CYS A 11 3.738 1.611 -1.815 1.00 0.00 N ATOM 150 CA CYS A 11 3.526 1.386 -3.244 1.00 0.00 C ATOM 151 C CYS A 11 2.283 2.127 -3.745 1.00 0.00 C ATOM 152 O CYS A 11 2.378 2.948 -4.654 1.00 0.00 O ATOM 153 CB CYS A 11 3.399 -0.114 -3.516 1.00 0.00 C ATOM 154 SG CYS A 11 4.958 -0.932 -3.101 1.00 0.00 S ATOM 0 H CYS A 11 4.594 2.118 -1.590 1.00 0.00 H new ATOM 0 HA CYS A 11 4.386 1.779 -3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.586 -0.535 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.153 -0.286 -4.564 1.00 0.00 H new ATOM 159 N LEU A 12 1.134 1.831 -3.134 1.00 0.00 N ATOM 160 CA LEU A 12 -0.147 2.466 -3.486 1.00 0.00 C ATOM 161 C LEU A 12 -1.260 1.420 -3.627 1.00 0.00 C ATOM 162 O LEU A 12 -2.372 1.633 -3.147 1.00 0.00 O ATOM 163 CB LEU A 12 -0.029 3.322 -4.760 1.00 0.00 C ATOM 164 CG LEU A 12 -1.392 3.905 -5.139 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.291 2.812 -5.722 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.055 4.532 -3.908 1.00 0.00 C ATOM 0 H LEU A 12 1.061 1.146 -2.382 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.413 3.136 -2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.687 4.128 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.354 2.715 -5.580 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.246 4.678 -5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.258 3.239 -5.988 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.823 2.392 -6.612 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.433 2.025 -4.982 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.025 4.944 -4.187 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.192 3.770 -3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.421 5.328 -3.519 1.00 0.00 H new ATOM 178 N PRO A 13 -1.001 0.295 -4.248 1.00 0.00 N ATOM 179 CA PRO A 13 -2.030 -0.772 -4.415 1.00 0.00 C ATOM 180 C PRO A 13 -2.290 -1.504 -3.102 1.00 0.00 C ATOM 181 O PRO A 13 -2.000 -0.975 -2.021 1.00 0.00 O ATOM 182 CB PRO A 13 -1.423 -1.722 -5.463 1.00 0.00 C ATOM 183 CG PRO A 13 -0.178 -1.055 -5.959 1.00 0.00 C ATOM 184 CD PRO A 13 0.269 -0.111 -4.850 1.00 0.00 C ATOM 0 HA PRO A 13 -2.995 -0.369 -4.723 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.196 -2.693 -5.023 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.122 -1.898 -6.280 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.596 -1.790 -6.180 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.371 -0.508 -6.882 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.918 -0.609 -4.130 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.823 0.742 -5.242 1.00 0.00 H new ATOM 192 N CYS A 14 -2.828 -2.722 -3.195 1.00 0.00 N ATOM 193 CA CYS A 14 -3.105 -3.505 -1.997 1.00 0.00 C ATOM 194 C CYS A 14 -2.270 -4.777 -1.998 1.00 0.00 C ATOM 195 O CYS A 14 -2.125 -5.433 -3.030 1.00 0.00 O ATOM 196 CB CYS A 14 -4.590 -3.859 -1.924 1.00 0.00 C ATOM 197 SG CYS A 14 -4.924 -4.788 -0.403 1.00 0.00 S ATOM 0 H CYS A 14 -3.076 -3.178 -4.073 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.843 -2.907 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.192 -2.950 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.876 -4.451 -2.793 1.00 0.00 H new ATOM 202 N CYS A 15 -1.710 -5.123 -0.843 1.00 0.00 N ATOM 203 CA CYS A 15 -0.883 -6.320 -0.753 1.00 0.00 C ATOM 204 C CYS A 15 -1.344 -7.213 0.395 1.00 0.00 C ATOM 205 O CYS A 15 -2.339 -6.879 1.018 1.00 0.00 O ATOM 206 CB CYS A 15 0.571 -5.915 -0.542 1.00 0.00 C ATOM 207 SG CYS A 15 0.614 -4.375 0.401 1.00 0.00 S ATOM 208 OXT CYS A 15 -0.696 -8.219 0.631 1.00 0.00 O ATOM 0 H CYS A 15 -1.811 -4.602 0.028 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.978 -6.882 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.108 -6.699 -0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.070 -5.784 -1.502 1.00 0.00 H new