USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 12 ASN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -11.486 -1.992 -0.856 1.00 0.00 N ATOM 108 CA LEU A 6 -10.038 -2.168 -0.817 1.00 0.00 C ATOM 109 C LEU A 6 -9.328 -0.832 -0.616 1.00 0.00 C ATOM 110 O LEU A 6 -8.236 -0.615 -1.143 1.00 0.00 O ATOM 111 CB LEU A 6 -9.552 -2.833 -2.107 1.00 0.00 C ATOM 112 CG LEU A 6 -8.708 -4.093 -1.908 1.00 0.00 C ATOM 113 CD1 LEU A 6 -9.595 -5.286 -1.592 1.00 0.00 C ATOM 114 CD2 LEU A 6 -7.862 -4.367 -3.144 1.00 0.00 C ATOM 0 HA LEU A 6 -9.798 -2.812 0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.420 -3.088 -2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.967 -2.108 -2.673 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.040 -3.930 -1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.976 -6.173 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.157 -5.090 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.289 -5.452 -2.416 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.268 -5.267 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.513 -4.509 -4.006 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.199 -3.521 -3.326 1.00 0.00 H new ATOM 126 N VAL A 7 -9.950 0.059 0.150 1.00 0.00 N ATOM 127 CA VAL A 7 -9.370 1.370 0.418 1.00 0.00 C ATOM 128 C VAL A 7 -8.253 1.284 1.458 1.00 0.00 C ATOM 129 O VAL A 7 -7.170 1.833 1.257 1.00 0.00 O ATOM 130 CB VAL A 7 -10.432 2.376 0.903 1.00 0.00 C ATOM 131 CG1 VAL A 7 -9.877 3.793 0.866 1.00 0.00 C ATOM 132 CG2 VAL A 7 -11.699 2.271 0.067 1.00 0.00 C ATOM 0 H VAL A 7 -10.853 -0.103 0.595 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.955 1.722 -0.527 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.689 2.133 1.934 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.639 4.491 1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.004 3.859 1.515 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.590 4.045 -0.155 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.434 2.991 0.428 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.465 2.484 -0.976 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.107 1.264 0.149 1.00 0.00 H new ATOM 142 N PRO A 8 -8.497 0.596 2.589 1.00 0.00 N ATOM 143 CA PRO A 8 -7.500 0.453 3.649 1.00 0.00 C ATOM 144 C PRO A 8 -6.497 -0.658 3.361 1.00 0.00 C ATOM 145 O PRO A 8 -5.366 -0.628 3.846 1.00 0.00 O ATOM 146 CB PRO A 8 -8.348 0.106 4.867 1.00 0.00 C ATOM 147 CG PRO A 8 -9.511 -0.645 4.312 1.00 0.00 C ATOM 148 CD PRO A 8 -9.758 -0.096 2.928 1.00 0.00 C ATOM 0 HA PRO A 8 -6.894 1.351 3.769 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.789 -0.499 5.580 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.671 1.004 5.395 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.299 -1.714 4.273 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.391 -0.517 4.942 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.981 -0.891 2.217 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.605 0.589 2.916 1.00 0.00 H new ATOM 156 N VAL A 9 -6.918 -1.641 2.570 1.00 0.00 N ATOM 157 CA VAL A 9 -6.055 -2.763 2.220 1.00 0.00 C ATOM 158 C VAL A 9 -5.105 -2.391 1.088 1.00 0.00 C ATOM 159 O VAL A 9 -3.951 -2.822 1.066 1.00 0.00 O ATOM 160 CB VAL A 9 -6.870 -3.999 1.795 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.020 -5.256 1.890 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.130 -4.133 2.638 1.00 0.00 C ATOM 0 H VAL A 9 -7.851 -1.683 2.160 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.483 -3.006 3.115 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.173 -3.868 0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.612 -6.119 1.586 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.155 -5.160 1.234 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.683 -5.391 2.918 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.689 -5.013 2.319 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.856 -4.238 3.688 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.749 -3.245 2.511 1.00 0.00 H new ATOM 172 N ALA A 10 -5.595 -1.589 0.149 1.00 0.00 N ATOM 173 CA ALA A 10 -4.789 -1.161 -0.988 1.00 0.00 C ATOM 174 C ALA A 10 -3.459 -0.579 -0.528 1.00 0.00 C ATOM 175 O ALA A 10 -2.431 -0.770 -1.173 1.00 0.00 O ATOM 176 CB ALA A 10 -5.544 -0.143 -1.828 1.00 0.00 C ATOM 0 H ALA A 10 -6.547 -1.222 0.153 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.585 -2.039 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.925 0.164 -2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.467 -0.590 -2.198 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.782 0.728 -1.217 1.00 0.00 H new ATOM 182 N ILE A 11 -3.486 0.127 0.598 1.00 0.00 N ATOM 183 CA ILE A 11 -2.275 0.730 1.143 1.00 0.00 C ATOM 184 C ILE A 11 -1.476 -0.269 1.976 1.00 0.00 C ATOM 185 O ILE A 11 -0.516 0.100 2.652 1.00 0.00 O ATOM 186 CB ILE A 11 -2.601 1.971 2.000 1.00 0.00 C ATOM 187 CG1 ILE A 11 -1.316 2.687 2.417 1.00 0.00 C ATOM 188 CG2 ILE A 11 -3.417 1.577 3.223 1.00 0.00 C ATOM 189 CD1 ILE A 11 -1.416 4.195 2.356 1.00 0.00 C ATOM 0 H ILE A 11 -4.328 0.295 1.148 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.668 1.039 0.292 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.196 2.658 1.399 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.057 2.389 3.433 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.501 2.359 1.772 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.637 2.465 3.815 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.350 1.113 2.904 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.849 0.870 3.827 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.468 4.635 2.665 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.644 4.504 1.336 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.208 4.534 3.023 1.00 0.00 H new ATOM 201 N ASN A 12 -1.866 -1.537 1.909 1.00 0.00 N ATOM 202 CA ASN A 12 -1.175 -2.589 2.641 1.00 0.00 C ATOM 203 C ASN A 12 -0.371 -3.455 1.677 1.00 0.00 C ATOM 204 O ASN A 12 0.684 -3.981 2.028 1.00 0.00 O ATOM 205 CB ASN A 12 -2.176 -3.449 3.409 1.00 0.00 C ATOM 206 CG ASN A 12 -1.512 -4.298 4.476 1.00 0.00 C ATOM 207 OD1 ASN A 12 -0.800 -3.787 5.339 1.00 0.00 O ATOM 208 ND2 ASN A 12 -1.743 -5.605 4.420 1.00 0.00 N ATOM 0 H ASN A 12 -2.658 -1.860 1.354 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.493 -2.127 3.355 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.922 -2.805 3.874 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.705 -4.097 2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.323 -6.227 5.111 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.340 -5.986 3.687 1.00 0.00 H new ATOM 215 N THR A 13 -0.882 -3.587 0.456 1.00 0.00 N ATOM 216 CA THR A 13 -0.218 -4.375 -0.573 1.00 0.00 C ATOM 217 C THR A 13 0.394 -3.467 -1.636 1.00 0.00 C ATOM 218 O THR A 13 1.379 -3.826 -2.281 1.00 0.00 O ATOM 219 CB THR A 13 -1.208 -5.344 -1.222 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.799 -6.184 -0.248 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.574 -6.232 -2.271 1.00 0.00 C ATOM 0 H THR A 13 -1.757 -3.156 0.156 1.00 0.00 H new ATOM 0 HA THR A 13 0.581 -4.947 -0.102 1.00 0.00 H new ATOM 0 HB THR A 13 -1.955 -4.714 -1.705 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.430 -6.795 -0.682 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.330 -6.895 -2.692 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.151 -5.614 -3.063 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.217 -6.827 -1.814 1.00 0.00 H new ATOM 229 N VAL A 14 -0.190 -2.283 -1.808 1.00 0.00 N ATOM 230 CA VAL A 14 0.305 -1.323 -2.787 1.00 0.00 C ATOM 231 C VAL A 14 1.326 -0.376 -2.160 1.00 0.00 C ATOM 232 O VAL A 14 1.909 0.466 -2.845 1.00 0.00 O ATOM 233 CB VAL A 14 -0.843 -0.494 -3.398 1.00 0.00 C ATOM 234 CG1 VAL A 14 -0.349 0.310 -4.590 1.00 0.00 C ATOM 235 CG2 VAL A 14 -2.000 -1.396 -3.800 1.00 0.00 C ATOM 0 H VAL A 14 -1.005 -1.967 -1.282 1.00 0.00 H new ATOM 0 HA VAL A 14 0.784 -1.899 -3.579 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.201 0.204 -2.641 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.174 0.888 -5.006 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.443 0.987 -4.269 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.039 -0.368 -5.350 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.800 -0.792 -4.229 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.657 -2.121 -4.538 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.374 -1.922 -2.921 1.00 0.00 H new ATOM 245 N ALA A 15 1.540 -0.520 -0.853 1.00 0.00 N ATOM 246 CA ALA A 15 2.484 0.314 -0.134 1.00 0.00 C ATOM 247 C ALA A 15 3.733 -0.472 0.244 1.00 0.00 C ATOM 248 O ALA A 15 4.848 0.050 0.198 1.00 0.00 O ATOM 249 CB ALA A 15 1.828 0.894 1.108 1.00 0.00 C ATOM 0 H ALA A 15 1.066 -1.213 -0.273 1.00 0.00 H new ATOM 0 HA ALA A 15 2.786 1.130 -0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.545 1.518 1.640 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.968 1.497 0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.500 0.083 1.758 1.00 0.00 H new ATOM 255 N ALA A 16 3.537 -1.731 0.621 1.00 0.00 N ATOM 256 CA ALA A 16 4.643 -2.597 1.012 1.00 0.00 C ATOM 257 C ALA A 16 5.659 -2.745 -0.116 1.00 0.00 C ATOM 258 O ALA A 16 6.832 -3.025 0.128 1.00 0.00 O ATOM 259 CB ALA A 16 4.118 -3.961 1.434 1.00 0.00 C ATOM 0 H ALA A 16 2.620 -2.175 0.664 1.00 0.00 H new ATOM 0 HA ALA A 16 5.150 -2.134 1.858 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.953 -4.599 1.724 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.440 -3.844 2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.584 -4.419 0.601 1.00 0.00 H new ATOM 265 N GLY A 17 5.204 -2.559 -1.351 1.00 0.00 N ATOM 266 CA GLY A 17 6.093 -2.682 -2.492 1.00 0.00 C ATOM 267 C GLY A 17 6.557 -1.337 -3.016 1.00 0.00 C ATOM 268 O GLY A 17 7.755 -1.106 -3.175 1.00 0.00 O ATOM 0 H GLY A 17 4.238 -2.326 -1.582 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.961 -3.277 -2.209 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.583 -3.222 -3.289 1.00 0.00 H new