USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 GLY N :NH3+ -169:sc= -0.0248 (180deg=-0.259) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.147 0.649 1.817 1.00 0.00 N ATOM 2 CA GLY A 1 -6.850 -0.625 2.136 1.00 0.00 C ATOM 3 C GLY A 1 -8.284 -0.635 1.641 1.00 0.00 C ATOM 4 O GLY A 1 -8.830 -1.692 1.329 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.130 0.541 2.004 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.291 0.883 0.814 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.529 1.414 2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.308 -1.458 1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.840 -0.782 3.215 1.00 0.00 H new ATOM 10 N ALA A 2 -8.891 0.545 1.570 1.00 0.00 N ATOM 11 CA ALA A 2 -10.269 0.667 1.110 1.00 0.00 C ATOM 12 C ALA A 2 -10.440 1.884 0.207 1.00 0.00 C ATOM 13 O ALA A 2 -11.506 2.497 0.171 1.00 0.00 O ATOM 14 CB ALA A 2 -11.216 0.752 2.298 1.00 0.00 C ATOM 0 H ALA A 2 -8.451 1.429 1.825 1.00 0.00 H new ATOM 0 HA ALA A 2 -10.512 -0.222 0.528 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.242 0.843 1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -11.122 -0.149 2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.964 1.623 2.902 1.00 0.00 H new ATOM 20 N ALA A 3 -9.381 2.227 -0.521 1.00 0.00 N ATOM 21 CA ALA A 3 -9.414 3.370 -1.426 1.00 0.00 C ATOM 22 C ALA A 3 -9.218 2.932 -2.872 1.00 0.00 C ATOM 23 O ALA A 3 -10.009 3.279 -3.748 1.00 0.00 O ATOM 24 CB ALA A 3 -8.351 4.385 -1.030 1.00 0.00 C ATOM 0 H ALA A 3 -8.491 1.730 -0.501 1.00 0.00 H new ATOM 0 HA ALA A 3 -10.396 3.837 -1.347 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.386 5.234 -1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.538 4.730 -0.013 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.367 3.919 -1.080 1.00 0.00 H new ATOM 30 N ILE A 4 -8.159 2.166 -3.115 1.00 0.00 N ATOM 31 CA ILE A 4 -7.857 1.681 -4.455 1.00 0.00 C ATOM 32 C ILE A 4 -7.923 0.157 -4.519 1.00 0.00 C ATOM 33 O ILE A 4 -7.892 -0.429 -5.601 1.00 0.00 O ATOM 34 CB ILE A 4 -6.457 2.137 -4.911 1.00 0.00 C ATOM 35 CG1 ILE A 4 -6.369 3.660 -4.895 1.00 0.00 C ATOM 36 CG2 ILE A 4 -6.143 1.601 -6.303 1.00 0.00 C ATOM 37 CD1 ILE A 4 -7.383 4.321 -5.800 1.00 0.00 C ATOM 0 H ILE A 4 -7.496 1.868 -2.400 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.609 2.104 -5.121 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.719 1.735 -4.216 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.514 4.016 -3.875 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.367 3.964 -5.199 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.150 1.934 -6.606 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -6.171 0.511 -6.288 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -6.883 1.973 -7.012 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.269 5.404 -5.744 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.224 3.992 -6.827 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.389 4.045 -5.483 1.00 0.00 H new ATOM 49 N GLY A 5 -7.993 -0.483 -3.355 1.00 0.00 N ATOM 50 CA GLY A 5 -8.037 -1.928 -3.313 1.00 0.00 C ATOM 51 C GLY A 5 -6.668 -2.544 -3.532 1.00 0.00 C ATOM 52 O GLY A 5 -6.523 -3.766 -3.529 1.00 0.00 O ATOM 0 H GLY A 5 -8.020 -0.025 -2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.430 -2.251 -2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.725 -2.292 -4.076 1.00 0.00 H new ATOM 56 N LEU A 6 -5.657 -1.693 -3.723 1.00 0.00 N ATOM 57 CA LEU A 6 -4.295 -2.165 -3.945 1.00 0.00 C ATOM 58 C LEU A 6 -3.289 -1.261 -3.234 1.00 0.00 C ATOM 59 O LEU A 6 -2.132 -1.161 -3.638 1.00 0.00 O ATOM 60 CB LEU A 6 -3.998 -2.219 -5.448 1.00 0.00 C ATOM 61 CG LEU A 6 -2.631 -2.795 -5.830 1.00 0.00 C ATOM 62 CD1 LEU A 6 -2.478 -4.208 -5.293 1.00 0.00 C ATOM 63 CD2 LEU A 6 -2.454 -2.779 -7.341 1.00 0.00 C ATOM 0 H LEU A 6 -5.759 -0.678 -3.728 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.202 -3.169 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.772 -2.815 -5.932 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.073 -1.209 -5.852 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.857 -2.172 -5.382 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.501 -4.600 -5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.565 -4.196 -4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.258 -4.843 -5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.478 -3.191 -7.597 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.235 -3.381 -7.805 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.522 -1.754 -7.704 1.00 0.00 H new ATOM 75 N ALA A 7 -3.740 -0.605 -2.169 1.00 0.00 N ATOM 76 CA ALA A 7 -2.879 0.288 -1.403 1.00 0.00 C ATOM 77 C ALA A 7 -2.289 -0.425 -0.192 1.00 0.00 C ATOM 78 O ALA A 7 -2.305 0.099 0.922 1.00 0.00 O ATOM 79 CB ALA A 7 -3.652 1.519 -0.966 1.00 0.00 C ATOM 0 H ALA A 7 -4.695 -0.675 -1.818 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.056 0.599 -2.046 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.996 2.177 -0.395 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.021 2.048 -1.845 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.495 1.218 -0.344 1.00 0.00 H new ATOM 85 N TRP A 8 -1.766 -1.620 -0.422 1.00 0.00 N ATOM 86 CA TRP A 8 -1.162 -2.415 0.641 1.00 0.00 C ATOM 87 C TRP A 8 0.245 -2.838 0.251 1.00 0.00 C ATOM 88 O TRP A 8 1.140 -2.935 1.090 1.00 0.00 O ATOM 89 CB TRP A 8 -1.996 -3.667 0.906 1.00 0.00 C ATOM 90 CG TRP A 8 -2.163 -4.508 -0.320 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.015 -4.281 -1.363 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.404 -5.668 -0.667 1.00 0.00 C ATOM 93 NE1 TRP A 8 -2.863 -5.259 -2.315 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.873 -6.119 -1.914 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.379 -6.379 -0.035 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.351 -7.244 -2.544 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.140 -7.496 -0.663 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.346 -7.918 -1.907 1.00 0.00 C ATOM 0 H TRP A 8 -1.747 -2.064 -1.340 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.124 -1.802 1.541 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.520 -4.259 1.688 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.977 -3.375 1.280 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.707 -3.454 -1.429 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.399 -5.334 -3.180 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.000 -6.062 0.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.726 -7.573 -3.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.933 -8.052 -0.186 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.082 -8.794 -2.373 1.00 0.00 H new ATOM 109 N ILE A 9 0.416 -3.103 -1.038 1.00 0.00 N ATOM 110 CA ILE A 9 1.695 -3.538 -1.574 1.00 0.00 C ATOM 111 C ILE A 9 2.801 -2.490 -1.406 1.00 0.00 C ATOM 112 O ILE A 9 3.947 -2.856 -1.144 1.00 0.00 O ATOM 113 CB ILE A 9 1.577 -3.913 -3.060 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.921 -4.414 -3.584 1.00 0.00 C ATOM 115 CG2 ILE A 9 1.081 -2.729 -3.876 1.00 0.00 C ATOM 116 CD1 ILE A 9 2.917 -4.685 -5.071 1.00 0.00 C ATOM 0 H ILE A 9 -0.324 -3.023 -1.735 1.00 0.00 H new ATOM 0 HA ILE A 9 1.975 -4.417 -0.993 1.00 0.00 H new ATOM 0 HB ILE A 9 0.847 -4.716 -3.161 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.690 -3.675 -3.358 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.192 -5.328 -3.055 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.005 -3.016 -4.925 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.101 -2.421 -3.512 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.782 -1.900 -3.777 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.901 -5.038 -5.379 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.171 -5.445 -5.300 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.676 -3.767 -5.607 1.00 0.00 H new ATOM 128 N PRO A 10 2.504 -1.174 -1.546 1.00 0.00 N ATOM 129 CA PRO A 10 3.513 -0.118 -1.394 1.00 0.00 C ATOM 130 C PRO A 10 4.458 -0.394 -0.228 1.00 0.00 C ATOM 131 O PRO A 10 5.616 0.023 -0.237 1.00 0.00 O ATOM 132 CB PRO A 10 2.681 1.150 -1.133 1.00 0.00 C ATOM 133 CG PRO A 10 1.256 0.696 -1.077 1.00 0.00 C ATOM 134 CD PRO A 10 1.197 -0.586 -1.853 1.00 0.00 C ATOM 0 HA PRO A 10 4.156 -0.038 -2.271 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.977 1.627 -0.199 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.827 1.884 -1.925 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.936 0.543 -0.046 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.591 1.444 -1.509 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.374 -1.224 -1.530 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.066 -0.413 -2.921 1.00 0.00 H new ATOM 142 N TYR A 11 3.955 -1.123 0.760 1.00 0.00 N ATOM 143 CA TYR A 11 4.744 -1.489 1.924 1.00 0.00 C ATOM 144 C TYR A 11 5.955 -2.316 1.510 1.00 0.00 C ATOM 145 O TYR A 11 7.077 -2.064 1.950 1.00 0.00 O ATOM 146 CB TYR A 11 3.889 -2.287 2.908 1.00 0.00 C ATOM 147 CG TYR A 11 2.830 -1.469 3.619 1.00 0.00 C ATOM 148 CD1 TYR A 11 1.809 -0.835 2.920 1.00 0.00 C ATOM 149 CD2 TYR A 11 2.858 -1.330 5.003 1.00 0.00 C ATOM 150 CE1 TYR A 11 0.849 -0.089 3.578 1.00 0.00 C ATOM 151 CE2 TYR A 11 1.900 -0.587 5.666 1.00 0.00 C ATOM 152 CZ TYR A 11 0.900 0.031 4.950 1.00 0.00 C ATOM 153 OH TYR A 11 -0.055 0.774 5.607 1.00 0.00 O ATOM 0 H TYR A 11 2.997 -1.473 0.776 1.00 0.00 H new ATOM 0 HA TYR A 11 5.090 -0.575 2.406 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.403 -3.102 2.371 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.542 -2.741 3.653 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.765 -0.927 1.845 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.642 -1.811 5.569 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.063 0.397 3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.936 -0.492 6.741 1.00 0.00 H new ATOM 0 HH TYR A 11 0.123 0.757 6.571 1.00 0.00 H new ATOM 163 N PHE A 12 5.716 -3.309 0.658 1.00 0.00 N ATOM 164 CA PHE A 12 6.782 -4.182 0.178 1.00 0.00 C ATOM 165 C PHE A 12 7.620 -3.492 -0.895 1.00 0.00 C ATOM 166 O PHE A 12 8.777 -3.849 -1.113 1.00 0.00 O ATOM 167 CB PHE A 12 6.193 -5.479 -0.376 1.00 0.00 C ATOM 168 CG PHE A 12 5.411 -6.266 0.639 1.00 0.00 C ATOM 169 CD1 PHE A 12 6.018 -6.723 1.798 1.00 0.00 C ATOM 170 CD2 PHE A 12 4.069 -6.544 0.434 1.00 0.00 C ATOM 171 CE1 PHE A 12 5.302 -7.445 2.732 1.00 0.00 C ATOM 172 CE2 PHE A 12 3.348 -7.267 1.365 1.00 0.00 C ATOM 173 CZ PHE A 12 3.964 -7.717 2.515 1.00 0.00 C ATOM 0 H PHE A 12 4.792 -3.529 0.286 1.00 0.00 H new ATOM 0 HA PHE A 12 7.432 -4.413 1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.544 -5.243 -1.219 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.002 -6.100 -0.761 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.063 -6.512 1.973 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.581 -6.192 -0.463 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.786 -7.797 3.631 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.303 -7.480 1.193 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.402 -8.281 3.244 1.00 0.00 H new ATOM 183 N GLY A 13 7.029 -2.505 -1.565 1.00 0.00 N ATOM 184 CA GLY A 13 7.741 -1.788 -2.608 1.00 0.00 C ATOM 185 C GLY A 13 9.015 -1.133 -2.101 1.00 0.00 C ATOM 186 O GLY A 13 10.000 -1.821 -1.828 1.00 0.00 O ATOM 0 H GLY A 13 6.072 -2.190 -1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.988 -2.478 -3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.087 -1.025 -3.030 1.00 0.00 H new ATOM 190 N PRO A 14 9.032 0.205 -1.962 1.00 0.00 N ATOM 191 CA PRO A 14 10.211 0.934 -1.480 1.00 0.00 C ATOM 192 C PRO A 14 10.542 0.602 -0.030 1.00 0.00 C ATOM 193 O PRO A 14 9.859 -0.200 0.608 1.00 0.00 O ATOM 194 CB PRO A 14 9.808 2.406 -1.614 1.00 0.00 C ATOM 195 CG PRO A 14 8.319 2.396 -1.597 1.00 0.00 C ATOM 196 CD PRO A 14 7.909 1.113 -2.260 1.00 0.00 C ATOM 0 HA PRO A 14 11.106 0.674 -2.045 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.209 3.002 -0.794 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.190 2.838 -2.539 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.940 2.447 -0.576 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.916 3.257 -2.130 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.969 0.735 -1.859 1.00 0.00 H new ATOM 0 HD3 PRO A 14 7.769 1.241 -3.333 1.00 0.00 H new ATOM 204 N ALA A 15 11.597 1.225 0.488 1.00 0.00 N ATOM 205 CA ALA A 15 12.019 0.997 1.865 1.00 0.00 C ATOM 206 C ALA A 15 11.309 1.948 2.822 1.00 0.00 C ATOM 207 O ALA A 15 11.864 2.971 3.222 1.00 0.00 O ATOM 208 CB ALA A 15 13.528 1.152 1.986 1.00 0.00 C ATOM 0 H ALA A 15 12.174 1.891 -0.025 1.00 0.00 H new ATOM 0 HA ALA A 15 11.746 -0.022 2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 15 13.830 0.979 3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 15 14.021 0.428 1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 15 13.815 2.160 1.688 1.00 0.00 H new ATOM 214 N ALA A 16 10.078 1.603 3.186 1.00 0.00 N ATOM 215 CA ALA A 16 9.292 2.426 4.097 1.00 0.00 C ATOM 216 C ALA A 16 8.820 1.616 5.299 1.00 0.00 C ATOM 217 O ALA A 16 8.182 2.207 6.197 1.00 0.00 O ATOM 218 CB ALA A 16 8.101 3.032 3.367 1.00 0.00 C ATOM 219 OXT ALA A 16 9.091 0.397 5.334 1.00 0.00 O ATOM 0 H ALA A 16 9.604 0.759 2.864 1.00 0.00 H new ATOM 0 HA ALA A 16 9.930 3.231 4.461 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.523 3.644 4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.456 3.652 2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.470 2.234 2.975 1.00 0.00 H new TER 225 ALA A 16