USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 5 HIS : no HD1:sc= -0.218 X(o=-0.22,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 159:sc= 1.28 USER MOD Single : A 14 ASN : amide:sc= 1.24 K(o=1.2,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 12.577 -1.887 1.702 1.00 0.00 N ATOM 47 CA LEU A 3 11.913 -0.777 2.360 1.00 0.00 C ATOM 48 C LEU A 3 10.848 -0.162 1.459 1.00 0.00 C ATOM 49 O LEU A 3 9.656 -0.245 1.742 1.00 0.00 O ATOM 50 CB LEU A 3 12.932 0.287 2.775 1.00 0.00 C ATOM 51 CG LEU A 3 12.333 1.581 3.330 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.443 1.292 4.527 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.433 2.560 3.708 1.00 0.00 C ATOM 0 HA LEU A 3 11.422 -1.163 3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.594 -0.141 3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.549 0.533 1.911 1.00 0.00 H new ATOM 0 HG LEU A 3 11.721 2.034 2.551 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.028 2.226 4.906 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.631 0.630 4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.031 0.812 5.310 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.987 3.474 4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.073 2.112 4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.028 2.796 2.826 1.00 0.00 H new ATOM 65 N ILE A 4 11.290 0.426 0.362 1.00 0.00 N ATOM 66 CA ILE A 4 10.409 1.163 -0.540 1.00 0.00 C ATOM 67 C ILE A 4 9.285 0.291 -1.103 1.00 0.00 C ATOM 68 O ILE A 4 8.168 0.761 -1.311 1.00 0.00 O ATOM 69 CB ILE A 4 11.225 1.802 -1.679 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.062 2.955 -1.119 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.329 2.279 -2.817 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.239 4.110 -0.583 1.00 0.00 C ATOM 0 H ILE A 4 12.266 0.409 0.068 1.00 0.00 H new ATOM 0 HA ILE A 4 9.933 1.950 0.045 1.00 0.00 H new ATOM 0 HB ILE A 4 11.889 1.045 -2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.698 2.574 -0.320 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.722 3.326 -1.903 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.942 2.724 -3.601 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.777 1.432 -3.225 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.627 3.023 -2.440 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.904 4.886 -0.205 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.622 4.519 -1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.598 3.756 0.224 1.00 0.00 H new ATOM 84 N HIS A 5 9.565 -0.986 -1.309 1.00 0.00 N ATOM 85 CA HIS A 5 8.565 -1.894 -1.870 1.00 0.00 C ATOM 86 C HIS A 5 7.515 -2.229 -0.821 1.00 0.00 C ATOM 87 O HIS A 5 6.391 -2.614 -1.145 1.00 0.00 O ATOM 88 CB HIS A 5 9.222 -3.172 -2.397 1.00 0.00 C ATOM 89 CG HIS A 5 10.237 -2.908 -3.462 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.048 -3.209 -4.792 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.457 -2.338 -3.377 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.113 -2.831 -5.477 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.984 -2.300 -4.640 1.00 0.00 N ATOM 0 H HIS A 5 10.465 -1.418 -1.100 1.00 0.00 H new ATOM 0 HA HIS A 5 8.079 -1.395 -2.708 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.699 -3.697 -1.569 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.452 -3.834 -2.792 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.932 -1.977 -2.476 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.248 -2.939 -6.543 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.898 -1.924 -4.892 1.00 0.00 H new ATOM 102 N ALA A 6 7.888 -2.048 0.435 1.00 0.00 N ATOM 103 CA ALA A 6 6.985 -2.250 1.548 1.00 0.00 C ATOM 104 C ALA A 6 6.217 -0.969 1.796 1.00 0.00 C ATOM 105 O ALA A 6 5.038 -0.981 2.143 1.00 0.00 O ATOM 106 CB ALA A 6 7.776 -2.640 2.782 1.00 0.00 C ATOM 0 H ALA A 6 8.827 -1.757 0.708 1.00 0.00 H new ATOM 0 HA ALA A 6 6.283 -3.052 1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.094 -2.791 3.619 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.322 -3.563 2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.481 -1.846 3.028 1.00 0.00 H new ATOM 112 N VAL A 7 6.924 0.138 1.608 1.00 0.00 N ATOM 113 CA VAL A 7 6.352 1.468 1.696 1.00 0.00 C ATOM 114 C VAL A 7 5.223 1.642 0.698 1.00 0.00 C ATOM 115 O VAL A 7 4.101 1.975 1.063 1.00 0.00 O ATOM 116 CB VAL A 7 7.433 2.539 1.433 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.822 3.890 1.077 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.340 2.658 2.640 1.00 0.00 C ATOM 0 H VAL A 7 7.920 0.134 1.388 1.00 0.00 H new ATOM 0 HA VAL A 7 5.955 1.591 2.704 1.00 0.00 H new ATOM 0 HB VAL A 7 8.022 2.221 0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.618 4.614 0.900 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.216 3.789 0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.195 4.234 1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.101 3.415 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.751 2.946 3.511 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.822 1.699 2.829 1.00 0.00 H new ATOM 128 N ARG A 8 5.527 1.408 -0.564 1.00 0.00 N ATOM 129 CA ARG A 8 4.550 1.575 -1.620 1.00 0.00 C ATOM 130 C ARG A 8 3.433 0.555 -1.477 1.00 0.00 C ATOM 131 O ARG A 8 2.270 0.853 -1.738 1.00 0.00 O ATOM 132 CB ARG A 8 5.239 1.464 -2.971 1.00 0.00 C ATOM 133 CG ARG A 8 6.273 2.556 -3.185 1.00 0.00 C ATOM 134 CD ARG A 8 6.942 2.441 -4.544 1.00 0.00 C ATOM 135 NE ARG A 8 6.006 2.686 -5.642 1.00 0.00 N ATOM 136 CZ ARG A 8 6.279 2.436 -6.925 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.448 1.912 -7.271 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.380 2.713 -7.861 1.00 0.00 N ATOM 0 H ARG A 8 6.446 1.101 -0.883 1.00 0.00 H new ATOM 0 HA ARG A 8 4.098 2.564 -1.545 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.721 0.490 -3.051 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.491 1.515 -3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.795 3.532 -3.097 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.029 2.499 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.765 3.154 -4.604 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.374 1.446 -4.652 1.00 0.00 H new ATOM 0 HE ARG A 8 5.090 3.071 -5.413 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.143 1.698 -6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.652 1.723 -8.252 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.480 3.117 -7.600 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.589 2.522 -8.841 1.00 0.00 H new ATOM 152 N GLY A 9 3.789 -0.632 -1.008 1.00 0.00 N ATOM 153 CA GLY A 9 2.796 -1.646 -0.724 1.00 0.00 C ATOM 154 C GLY A 9 2.039 -1.345 0.551 1.00 0.00 C ATOM 155 O GLY A 9 1.176 -2.113 0.970 1.00 0.00 O ATOM 0 H GLY A 9 4.752 -0.911 -0.819 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.095 -1.713 -1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.282 -2.618 -0.638 1.00 0.00 H new ATOM 159 N TYR A 10 2.417 -0.256 1.203 1.00 0.00 N ATOM 160 CA TYR A 10 1.676 0.272 2.325 1.00 0.00 C ATOM 161 C TYR A 10 0.676 1.346 1.876 1.00 0.00 C ATOM 162 O TYR A 10 -0.530 1.193 2.056 1.00 0.00 O ATOM 163 CB TYR A 10 2.649 0.823 3.375 1.00 0.00 C ATOM 164 CG TYR A 10 2.102 1.960 4.197 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.739 3.185 4.180 1.00 0.00 C ATOM 166 CD2 TYR A 10 0.954 1.819 4.968 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.259 4.251 4.908 1.00 0.00 C ATOM 168 CE2 TYR A 10 0.462 2.881 5.704 1.00 0.00 C ATOM 169 CZ TYR A 10 1.118 4.097 5.669 1.00 0.00 C ATOM 170 OH TYR A 10 0.631 5.163 6.393 1.00 0.00 O ATOM 0 H TYR A 10 3.249 0.284 0.964 1.00 0.00 H new ATOM 0 HA TYR A 10 1.098 -0.536 2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.938 0.013 4.045 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.556 1.159 2.871 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.631 3.310 3.584 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.441 0.869 4.992 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.772 5.201 4.884 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.429 2.761 6.302 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.178 4.890 6.873 1.00 0.00 H new ATOM 180 N TRP A 11 1.171 2.437 1.284 1.00 0.00 N ATOM 181 CA TRP A 11 0.322 3.604 1.054 1.00 0.00 C ATOM 182 C TRP A 11 -0.571 3.466 -0.174 1.00 0.00 C ATOM 183 O TRP A 11 -1.624 4.095 -0.236 1.00 0.00 O ATOM 184 CB TRP A 11 1.131 4.908 0.996 1.00 0.00 C ATOM 185 CG TRP A 11 2.169 5.000 -0.082 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.454 4.553 -0.027 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.023 5.633 -1.357 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.110 4.846 -1.197 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.252 5.513 -2.029 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.965 6.283 -1.997 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.454 6.023 -3.309 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.165 6.790 -3.266 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.401 6.657 -3.910 1.00 0.00 C ATOM 0 H TRP A 11 2.134 2.535 0.962 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.337 3.654 1.920 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.434 5.737 0.872 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.624 5.048 1.958 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.894 4.041 0.816 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.078 4.606 -1.411 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.008 6.387 -1.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.406 5.922 -3.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.355 7.297 -3.769 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.526 7.064 -4.903 1.00 0.00 H new ATOM 204 N LEU A 12 -0.196 2.630 -1.131 1.00 0.00 N ATOM 205 CA LEU A 12 -1.037 2.423 -2.303 1.00 0.00 C ATOM 206 C LEU A 12 -2.247 1.604 -1.899 1.00 0.00 C ATOM 207 O LEU A 12 -3.315 1.684 -2.503 1.00 0.00 O ATOM 208 CB LEU A 12 -0.251 1.721 -3.408 1.00 0.00 C ATOM 209 CG LEU A 12 0.917 2.533 -3.964 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.752 1.688 -4.915 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.403 3.772 -4.670 1.00 0.00 C ATOM 0 H LEU A 12 0.670 2.091 -1.122 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.367 3.386 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.131 0.776 -3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.932 1.480 -4.225 1.00 0.00 H new ATOM 0 HG LEU A 12 1.552 2.841 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.579 2.284 -5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.146 0.822 -4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.130 1.351 -5.744 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.245 4.343 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.250 3.478 -5.492 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.156 4.387 -3.965 1.00 0.00 H new ATOM 223 N THR A 13 -2.045 0.842 -0.845 1.00 0.00 N ATOM 224 CA THR A 13 -3.060 0.016 -0.237 1.00 0.00 C ATOM 225 C THR A 13 -3.961 0.829 0.683 1.00 0.00 C ATOM 226 O THR A 13 -5.016 0.371 1.120 1.00 0.00 O ATOM 227 CB THR A 13 -2.341 -1.049 0.573 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.962 -1.039 0.195 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.909 -2.407 0.304 1.00 0.00 C ATOM 0 H THR A 13 -1.142 0.780 -0.375 1.00 0.00 H new ATOM 0 HA THR A 13 -3.692 -0.421 -1.010 1.00 0.00 H new ATOM 0 HB THR A 13 -2.462 -0.832 1.634 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.425 -1.449 0.905 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.375 -3.149 0.897 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.965 -2.419 0.573 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.801 -2.643 -0.755 1.00 0.00 H new ATOM 237 N ASN A 14 -3.517 2.031 0.992 1.00 0.00 N ATOM 238 CA ASN A 14 -4.262 2.922 1.869 1.00 0.00 C ATOM 239 C ASN A 14 -5.011 3.999 1.093 1.00 0.00 C ATOM 240 O ASN A 14 -6.194 4.230 1.334 1.00 0.00 O ATOM 241 CB ASN A 14 -3.328 3.566 2.882 1.00 0.00 C ATOM 242 CG ASN A 14 -3.163 2.733 4.138 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.889 2.916 5.115 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.218 1.809 4.123 1.00 0.00 N ATOM 0 H ASN A 14 -2.638 2.418 0.648 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.004 2.317 2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.352 3.721 2.423 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.713 4.550 3.151 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.070 1.217 4.941 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.636 1.688 3.294 1.00 0.00 H new