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 Single : A 1 CYS N :NH3+ -145:sc= 0.0873 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.825! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -25.2! C(o=-25!,f=-32!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.795 -4.532 -4.166 1.00 0.00 N ATOM 2 CA CYS A 1 2.190 -3.360 -3.334 1.00 0.00 C ATOM 3 C CYS A 1 3.626 -3.548 -2.846 1.00 0.00 C ATOM 4 O CYS A 1 4.398 -4.300 -3.441 1.00 0.00 O ATOM 5 CB CYS A 1 1.233 -3.243 -2.142 1.00 0.00 C ATOM 6 SG CYS A 1 1.980 -4.006 -0.682 1.00 0.00 S ATOM 0 H1 CYS A 1 1.169 -4.217 -4.934 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.645 -4.972 -4.571 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.295 -5.225 -3.574 1.00 0.00 H new ATOM 0 HA CYS A 1 2.135 -2.446 -3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.011 -2.194 -1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.286 -3.730 -2.374 1.00 0.00 H new ATOM 13 N CYS A 2 3.973 -2.866 -1.759 1.00 0.00 N ATOM 14 CA CYS A 2 5.309 -2.968 -1.193 1.00 0.00 C ATOM 15 C CYS A 2 5.410 -4.185 -0.281 1.00 0.00 C ATOM 16 O CYS A 2 6.380 -4.942 -0.337 1.00 0.00 O ATOM 17 CB CYS A 2 5.613 -1.719 -0.371 1.00 0.00 C ATOM 18 SG CYS A 2 5.655 -0.254 -1.437 1.00 0.00 S ATOM 0 H CYS A 2 3.347 -2.238 -1.255 1.00 0.00 H new ATOM 0 HA CYS A 2 6.023 -3.067 -2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.855 -1.592 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.571 -1.834 0.137 1.00 0.00 H new ATOM 23 N THR A 3 4.409 -4.347 0.576 1.00 0.00 N ATOM 24 CA THR A 3 4.391 -5.456 1.525 1.00 0.00 C ATOM 25 C THR A 3 2.984 -6.004 1.709 1.00 0.00 C ATOM 26 O THR A 3 2.579 -6.960 1.051 1.00 0.00 O ATOM 27 CB THR A 3 4.897 -4.968 2.882 1.00 0.00 C ATOM 28 OG1 THR A 3 3.931 -4.085 3.455 1.00 0.00 O ATOM 29 CG2 THR A 3 6.226 -4.234 2.703 1.00 0.00 C ATOM 0 H THR A 3 3.601 -3.727 0.634 1.00 0.00 H new ATOM 0 HA THR A 3 5.030 -6.246 1.131 1.00 0.00 H new ATOM 0 HB THR A 3 5.048 -5.821 3.543 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.251 -3.771 4.326 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.584 -3.887 3.673 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.960 -4.911 2.266 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.083 -3.379 2.042 1.00 0.00 H new ATOM 37 N ALA A 4 2.256 -5.378 2.622 1.00 0.00 N ATOM 38 CA ALA A 4 0.892 -5.770 2.930 1.00 0.00 C ATOM 39 C ALA A 4 0.022 -4.525 2.969 1.00 0.00 C ATOM 40 O ALA A 4 -1.022 -4.454 2.311 1.00 0.00 O ATOM 41 CB ALA A 4 0.846 -6.470 4.288 1.00 0.00 C ATOM 0 H ALA A 4 2.595 -4.586 3.168 1.00 0.00 H new ATOM 0 HA ALA A 4 0.526 -6.457 2.167 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.180 -6.761 4.513 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.478 -7.358 4.261 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.208 -5.791 5.060 1.00 0.00 H new ATOM 47 N LEU A 5 0.484 -3.546 3.745 1.00 0.00 N ATOM 48 CA LEU A 5 -0.228 -2.280 3.891 1.00 0.00 C ATOM 49 C LEU A 5 -0.750 -1.791 2.543 1.00 0.00 C ATOM 50 O LEU A 5 0.023 -1.365 1.684 1.00 0.00 O ATOM 51 CB LEU A 5 0.709 -1.230 4.500 1.00 0.00 C ATOM 52 CG LEU A 5 1.532 -1.875 5.620 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.171 -0.788 6.488 1.00 0.00 C ATOM 54 CD2 LEU A 5 0.617 -2.742 6.490 1.00 0.00 C ATOM 0 H LEU A 5 1.349 -3.606 4.282 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.081 -2.435 4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.370 -0.827 3.733 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.131 -0.394 4.893 1.00 0.00 H new ATOM 0 HG LEU A 5 2.315 -2.492 5.179 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.755 -1.253 7.282 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.824 -0.168 5.873 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.390 -0.167 6.927 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.201 -3.201 7.287 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.166 -2.121 6.926 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.164 -3.521 5.877 1.00 0.00 H new ATOM 66 N CYS A 6 -2.066 -1.859 2.367 1.00 0.00 N ATOM 67 CA CYS A 6 -2.689 -1.423 1.123 1.00 0.00 C ATOM 68 C CYS A 6 -2.938 0.080 1.150 1.00 0.00 C ATOM 69 O CYS A 6 -3.830 0.584 0.466 1.00 0.00 O ATOM 70 CB CYS A 6 -4.022 -2.149 0.925 1.00 0.00 C ATOM 71 SG CYS A 6 -3.785 -3.932 1.132 1.00 0.00 S ATOM 0 H CYS A 6 -2.719 -2.210 3.067 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.015 -1.660 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.756 -1.784 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.417 -1.938 -0.069 1.00 0.00 H new ATOM 76 N SER A 7 -2.153 0.786 1.949 1.00 0.00 N ATOM 77 CA SER A 7 -2.305 2.232 2.070 1.00 0.00 C ATOM 78 C SER A 7 -1.413 2.972 1.079 1.00 0.00 C ATOM 79 O SER A 7 -0.459 2.412 0.540 1.00 0.00 O ATOM 80 CB SER A 7 -1.957 2.671 3.492 1.00 0.00 C ATOM 81 OG SER A 7 -2.530 3.949 3.739 1.00 0.00 O ATOM 0 H SER A 7 -1.408 0.387 2.521 1.00 0.00 H new ATOM 0 HA SER A 7 -3.343 2.479 1.846 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.334 1.945 4.212 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.875 2.713 3.618 1.00 0.00 H new ATOM 0 HG SER A 7 -2.311 4.235 4.651 1.00 0.00 H new ATOM 87 N ARG A 8 -1.728 4.247 0.861 1.00 0.00 N ATOM 88 CA ARG A 8 -0.949 5.084 -0.046 1.00 0.00 C ATOM 89 C ARG A 8 0.427 5.337 0.568 1.00 0.00 C ATOM 90 O ARG A 8 1.229 6.123 0.066 1.00 0.00 O ATOM 91 CB ARG A 8 -1.708 6.405 -0.280 1.00 0.00 C ATOM 92 CG ARG A 8 -0.779 7.517 -0.792 1.00 0.00 C ATOM 93 CD ARG A 8 -0.056 7.067 -2.067 1.00 0.00 C ATOM 94 NE ARG A 8 1.020 7.996 -2.392 1.00 0.00 N ATOM 95 CZ ARG A 8 1.469 8.111 -3.638 1.00 0.00 C ATOM 96 NH1 ARG A 8 2.433 8.946 -3.911 1.00 0.00 N ATOM 97 NH2 ARG A 8 0.944 7.387 -4.588 1.00 0.00 N ATOM 0 H ARG A 8 -2.517 4.722 1.300 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.811 4.589 -1.007 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.509 6.241 -1.001 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.177 6.724 0.651 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.358 8.418 -0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.049 7.772 -0.024 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.349 6.064 -1.929 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.763 7.014 -2.895 1.00 0.00 H new ATOM 0 HE ARG A 8 1.434 8.565 -1.654 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.843 9.512 -3.168 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.777 9.033 -4.867 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.190 6.734 -4.374 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.287 7.474 -5.545 1.00 0.00 H new ATOM 111 N TYR A 9 0.687 4.642 1.666 1.00 0.00 N ATOM 112 CA TYR A 9 1.954 4.776 2.369 1.00 0.00 C ATOM 113 C TYR A 9 2.908 3.653 1.964 1.00 0.00 C ATOM 114 O TYR A 9 4.048 3.589 2.417 1.00 0.00 O ATOM 115 CB TYR A 9 1.682 4.758 3.881 1.00 0.00 C ATOM 116 CG TYR A 9 2.958 4.553 4.670 1.00 0.00 C ATOM 117 CD1 TYR A 9 2.929 3.798 5.849 1.00 0.00 C ATOM 118 CD2 TYR A 9 4.158 5.131 4.240 1.00 0.00 C ATOM 119 CE1 TYR A 9 4.099 3.621 6.596 1.00 0.00 C ATOM 120 CE2 TYR A 9 5.329 4.950 4.985 1.00 0.00 C ATOM 121 CZ TYR A 9 5.300 4.195 6.164 1.00 0.00 C ATOM 122 OH TYR A 9 6.452 4.022 6.903 1.00 0.00 O ATOM 0 H TYR A 9 0.037 3.980 2.089 1.00 0.00 H new ATOM 0 HA TYR A 9 2.430 5.720 2.103 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.215 5.697 4.179 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.976 3.962 4.116 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.003 3.352 6.182 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.180 5.717 3.333 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.075 3.041 7.507 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.255 5.393 4.650 1.00 0.00 H new ATOM 0 HH TYR A 9 7.196 4.484 6.463 1.00 0.00 H new ATOM 132 N HIS A 10 2.438 2.776 1.085 1.00 0.00 N ATOM 133 CA HIS A 10 3.266 1.675 0.612 1.00 0.00 C ATOM 134 C HIS A 10 2.864 1.265 -0.801 1.00 0.00 C ATOM 135 O HIS A 10 1.850 0.598 -0.998 1.00 0.00 O ATOM 136 CB HIS A 10 3.140 0.473 1.545 1.00 0.00 C ATOM 137 CG HIS A 10 2.753 0.930 2.918 1.00 0.00 C ATOM 138 ND1 HIS A 10 1.463 1.326 3.230 1.00 0.00 N ATOM 139 CD2 HIS A 10 3.466 1.017 4.087 1.00 0.00 C ATOM 140 CE1 HIS A 10 1.439 1.626 4.541 1.00 0.00 C ATOM 141 NE2 HIS A 10 2.635 1.456 5.110 1.00 0.00 N ATOM 0 H HIS A 10 1.498 2.805 0.689 1.00 0.00 H new ATOM 0 HA HIS A 10 4.302 2.015 0.601 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.393 -0.221 1.159 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.086 -0.067 1.585 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.514 0.780 4.195 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.559 1.963 5.069 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.885 1.614 6.086 1.00 0.00 H new ATOM 149 N CYS A 11 3.676 1.669 -1.775 1.00 0.00 N ATOM 150 CA CYS A 11 3.422 1.347 -3.177 1.00 0.00 C ATOM 151 C CYS A 11 2.140 2.016 -3.679 1.00 0.00 C ATOM 152 O CYS A 11 2.166 2.705 -4.696 1.00 0.00 O ATOM 153 CB CYS A 11 3.331 -0.171 -3.375 1.00 0.00 C ATOM 154 SG CYS A 11 4.978 -0.910 -3.222 1.00 0.00 S ATOM 0 H CYS A 11 4.519 2.222 -1.618 1.00 0.00 H new ATOM 0 HA CYS A 11 4.259 1.732 -3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.658 -0.604 -2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.912 -0.394 -4.356 1.00 0.00 H new ATOM 159 N LEU A 12 1.033 1.805 -2.953 1.00 0.00 N ATOM 160 CA LEU A 12 -0.275 2.388 -3.305 1.00 0.00 C ATOM 161 C LEU A 12 -1.356 1.307 -3.457 1.00 0.00 C ATOM 162 O LEU A 12 -2.488 1.500 -3.013 1.00 0.00 O ATOM 163 CB LEU A 12 -0.195 3.246 -4.579 1.00 0.00 C ATOM 164 CG LEU A 12 -1.561 3.871 -4.892 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.501 2.816 -5.482 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.177 4.459 -3.620 1.00 0.00 C ATOM 0 H LEU A 12 1.016 1.230 -2.111 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.558 3.038 -2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.550 4.031 -4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.132 2.632 -5.418 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.420 4.669 -5.620 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.467 3.271 -5.700 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.071 2.419 -6.402 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.635 2.006 -4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.146 4.900 -3.855 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.307 3.669 -2.880 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.517 5.228 -3.218 1.00 0.00 H new ATOM 178 N PRO A 13 -1.050 0.180 -4.055 1.00 0.00 N ATOM 179 CA PRO A 13 -2.040 -0.918 -4.241 1.00 0.00 C ATOM 180 C PRO A 13 -2.280 -1.685 -2.945 1.00 0.00 C ATOM 181 O PRO A 13 -1.890 -1.231 -1.863 1.00 0.00 O ATOM 182 CB PRO A 13 -1.409 -1.836 -5.299 1.00 0.00 C ATOM 183 CG PRO A 13 -0.106 -1.210 -5.690 1.00 0.00 C ATOM 184 CD PRO A 13 0.249 -0.192 -4.612 1.00 0.00 C ATOM 0 HA PRO A 13 -3.013 -0.532 -4.544 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.252 -2.838 -4.898 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.065 -1.937 -6.164 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.674 -1.967 -5.776 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.189 -0.726 -6.663 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.903 -0.622 -3.853 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.769 0.670 -5.029 1.00 0.00 H new ATOM 192 N CYS A 14 -2.917 -2.852 -3.064 1.00 0.00 N ATOM 193 CA CYS A 14 -3.194 -3.675 -1.895 1.00 0.00 C ATOM 194 C CYS A 14 -2.468 -5.008 -2.003 1.00 0.00 C ATOM 195 O CYS A 14 -2.429 -5.616 -3.071 1.00 0.00 O ATOM 196 CB CYS A 14 -4.699 -3.918 -1.767 1.00 0.00 C ATOM 197 SG CYS A 14 -5.056 -4.763 -0.202 1.00 0.00 S ATOM 0 H CYS A 14 -3.245 -3.241 -3.948 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.839 -3.148 -1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.234 -2.969 -1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.052 -4.520 -2.604 1.00 0.00 H new ATOM 202 N CYS A 15 -1.890 -5.460 -0.893 1.00 0.00 N ATOM 203 CA CYS A 15 -1.172 -6.727 -0.902 1.00 0.00 C ATOM 204 C CYS A 15 -1.818 -7.719 0.059 1.00 0.00 C ATOM 205 O CYS A 15 -1.866 -7.421 1.241 1.00 0.00 O ATOM 206 CB CYS A 15 0.282 -6.495 -0.506 1.00 0.00 C ATOM 207 SG CYS A 15 0.426 -4.869 0.269 1.00 0.00 S ATOM 208 OXT CYS A 15 -2.255 -8.760 -0.400 1.00 0.00 O ATOM 0 H CYS A 15 -1.904 -4.978 0.006 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.213 -7.144 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.613 -7.272 0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.925 -6.552 -1.384 1.00 0.00 H new TER 213 CYS A 15