USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 9 ASN : amide:sc= -3.13! C(o=-3.1!,f=-6.8!) USER MOD Single : A 14 ASN : amide:sc= -3.07! C(o=-3.1!,f=-13!) USER MOD Single : A 16 CYS SG : rot -156:sc= -9.31! USER MOD ----------------------------------------------------------------- ATOM 23 N PHE A 2 9.071 -1.364 5.030 1.00 0.00 N ATOM 24 CA PHE A 2 8.264 -0.647 4.050 1.00 0.00 C ATOM 25 C PHE A 2 8.538 -1.168 2.647 1.00 0.00 C ATOM 26 O PHE A 2 7.716 -1.008 1.746 1.00 0.00 O ATOM 27 CB PHE A 2 8.580 0.847 4.101 1.00 0.00 C ATOM 28 CG PHE A 2 8.063 1.511 2.848 1.00 0.00 C ATOM 29 CD1 PHE A 2 6.692 1.752 2.693 1.00 0.00 C ATOM 30 CD2 PHE A 2 8.957 1.882 1.837 1.00 0.00 C ATOM 31 CE1 PHE A 2 6.217 2.364 1.526 1.00 0.00 C ATOM 32 CE2 PHE A 2 8.483 2.495 0.672 1.00 0.00 C ATOM 33 CZ PHE A 2 7.113 2.735 0.516 1.00 0.00 C ATOM 0 HA PHE A 2 7.213 -0.807 4.292 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.120 1.297 4.981 1.00 0.00 H new ATOM 0 HB3 PHE A 2 9.656 1.000 4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.002 1.466 3.473 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.014 1.695 1.956 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.160 2.550 1.405 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.174 2.783 -0.107 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.747 3.207 -0.384 1.00 0.00 H new ATOM 43 N CYS A 3 9.708 -1.776 2.473 1.00 0.00 N ATOM 44 CA CYS A 3 10.107 -2.308 1.176 1.00 0.00 C ATOM 45 C CYS A 3 8.907 -2.448 0.250 1.00 0.00 C ATOM 46 O CYS A 3 8.080 -3.346 0.416 1.00 0.00 O ATOM 47 CB CYS A 3 10.779 -3.668 1.346 1.00 0.00 C ATOM 48 SG CYS A 3 12.569 -3.441 1.468 1.00 0.00 S ATOM 0 H CYS A 3 10.395 -1.912 3.214 1.00 0.00 H new ATOM 0 HA CYS A 3 10.813 -1.607 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.402 -4.163 2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.540 -4.313 0.500 1.00 0.00 H new ATOM 0 HG CYS A 3 13.144 -4.598 1.615 1.00 0.00 H new ATOM 53 N VAL A 4 8.820 -1.553 -0.724 1.00 0.00 N ATOM 54 CA VAL A 4 7.719 -1.578 -1.674 1.00 0.00 C ATOM 55 C VAL A 4 7.750 -2.851 -2.514 1.00 0.00 C ATOM 56 O VAL A 4 6.713 -3.461 -2.767 1.00 0.00 O ATOM 57 CB VAL A 4 7.789 -0.352 -2.583 1.00 0.00 C ATOM 58 CG1 VAL A 4 7.286 0.875 -1.821 1.00 0.00 C ATOM 59 CG2 VAL A 4 9.238 -0.120 -3.012 1.00 0.00 C ATOM 0 H VAL A 4 9.496 -0.804 -0.876 1.00 0.00 H new ATOM 0 HA VAL A 4 6.784 -1.561 -1.114 1.00 0.00 H new ATOM 0 HB VAL A 4 7.168 -0.516 -3.464 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.335 1.751 -2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.254 0.712 -1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.909 1.038 -0.942 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.290 0.754 -3.661 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.857 0.045 -2.130 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.602 -0.994 -3.552 1.00 0.00 H new ATOM 69 N GLN A 5 8.943 -3.247 -2.946 1.00 0.00 N ATOM 70 CA GLN A 5 9.083 -4.450 -3.760 1.00 0.00 C ATOM 71 C GLN A 5 10.307 -5.250 -3.322 1.00 0.00 C ATOM 72 O GLN A 5 11.386 -5.113 -3.898 1.00 0.00 O ATOM 73 CB GLN A 5 9.226 -4.075 -5.237 1.00 0.00 C ATOM 74 CG GLN A 5 8.617 -2.691 -5.480 1.00 0.00 C ATOM 75 CD GLN A 5 8.653 -2.361 -6.968 1.00 0.00 C ATOM 76 OE1 GLN A 5 9.044 -3.198 -7.781 1.00 0.00 O ATOM 77 NE2 GLN A 5 8.267 -1.182 -7.375 1.00 0.00 N ATOM 0 H GLN A 5 9.817 -2.760 -2.749 1.00 0.00 H new ATOM 0 HA GLN A 5 8.189 -5.060 -3.626 1.00 0.00 H new ATOM 0 HB2 GLN A 5 10.278 -4.075 -5.522 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.727 -4.817 -5.860 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.589 -2.668 -5.119 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.169 -1.938 -4.918 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.943 -0.490 -6.699 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.289 -0.953 -8.369 1.00 0.00 H new ATOM 86 N GLY A 6 10.133 -6.083 -2.301 1.00 0.00 N ATOM 87 CA GLY A 6 11.237 -6.894 -1.800 1.00 0.00 C ATOM 88 C GLY A 6 12.460 -6.024 -1.540 1.00 0.00 C ATOM 89 O GLY A 6 13.586 -6.517 -1.472 1.00 0.00 O ATOM 0 H GLY A 6 9.249 -6.214 -1.809 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.939 -7.397 -0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.483 -7.671 -2.523 1.00 0.00 H new ATOM 105 N ALA A 8 12.789 -2.755 -3.282 1.00 0.00 N ATOM 106 CA ALA A 8 13.094 -2.123 -4.561 1.00 0.00 C ATOM 107 C ALA A 8 12.745 -0.639 -4.537 1.00 0.00 C ATOM 108 O ALA A 8 12.065 -0.142 -5.435 1.00 0.00 O ATOM 109 CB ALA A 8 12.308 -2.805 -5.679 1.00 0.00 C ATOM 0 HA ALA A 8 14.164 -2.228 -4.741 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.541 -2.328 -6.631 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.581 -3.859 -5.725 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.240 -2.715 -5.480 1.00 0.00 H new ATOM 115 N ASN A 9 13.212 0.069 -3.514 1.00 0.00 N ATOM 116 CA ASN A 9 12.932 1.495 -3.411 1.00 0.00 C ATOM 117 C ASN A 9 14.212 2.290 -3.167 1.00 0.00 C ATOM 118 O ASN A 9 14.771 2.262 -2.075 1.00 0.00 O ATOM 119 CB ASN A 9 11.937 1.762 -2.280 1.00 0.00 C ATOM 120 CG ASN A 9 12.118 0.739 -1.166 1.00 0.00 C ATOM 121 OD1 ASN A 9 12.159 -0.461 -1.428 1.00 0.00 O ATOM 122 ND2 ASN A 9 12.225 1.146 0.071 1.00 0.00 N ATOM 0 H ASN A 9 13.777 -0.314 -2.756 1.00 0.00 H new ATOM 0 HA ASN A 9 12.498 1.819 -4.357 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.084 2.768 -1.887 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.918 1.715 -2.664 1.00 0.00 H new ATOM 0 HD21 ASN A 9 12.343 0.467 0.823 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.191 2.143 0.285 1.00 0.00 H new ATOM 129 N ARG A 10 14.666 3.004 -4.194 1.00 0.00 N ATOM 130 CA ARG A 10 15.877 3.811 -4.074 1.00 0.00 C ATOM 131 C ARG A 10 15.672 4.943 -3.073 1.00 0.00 C ATOM 132 O ARG A 10 16.572 5.274 -2.302 1.00 0.00 O ATOM 133 CB ARG A 10 16.252 4.398 -5.436 1.00 0.00 C ATOM 134 CG ARG A 10 16.808 3.294 -6.335 1.00 0.00 C ATOM 135 CD ARG A 10 15.660 2.440 -6.869 1.00 0.00 C ATOM 136 NE ARG A 10 16.175 1.414 -7.769 1.00 0.00 N ATOM 137 CZ ARG A 10 15.390 0.448 -8.231 1.00 0.00 C ATOM 138 NH1 ARG A 10 14.135 0.403 -7.880 1.00 0.00 N1+ ATOM 139 NH2 ARG A 10 15.876 -0.455 -9.038 1.00 0.00 N ATOM 0 H ARG A 10 14.219 3.041 -5.110 1.00 0.00 H new ATOM 0 HA ARG A 10 16.683 3.168 -3.720 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.377 4.853 -5.900 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.993 5.187 -5.311 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.365 3.732 -7.164 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.507 2.673 -5.775 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.127 1.974 -6.040 1.00 0.00 H new ATOM 0 HD3 ARG A 10 14.942 3.069 -7.395 1.00 0.00 H new ATOM 0 HE ARG A 10 17.156 1.439 -8.048 1.00 0.00 H new ATOM 0 HH11 ARG A 10 13.756 1.110 -7.250 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.532 -0.339 -8.235 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.858 -0.418 -9.313 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.274 -1.198 -9.394 1.00 0.00 H new ATOM 153 N PHE A 11 14.483 5.536 -3.098 1.00 0.00 N ATOM 154 CA PHE A 11 14.165 6.634 -2.192 1.00 0.00 C ATOM 155 C PHE A 11 14.260 6.190 -0.736 1.00 0.00 C ATOM 156 O PHE A 11 14.879 6.868 0.077 1.00 0.00 O ATOM 157 CB PHE A 11 12.753 7.145 -2.483 1.00 0.00 C ATOM 158 CG PHE A 11 11.793 5.981 -2.467 1.00 0.00 C ATOM 159 CD1 PHE A 11 11.133 5.630 -1.283 1.00 0.00 C ATOM 160 CD2 PHE A 11 11.571 5.248 -3.637 1.00 0.00 C ATOM 161 CE1 PHE A 11 10.251 4.543 -1.271 1.00 0.00 C ATOM 162 CE2 PHE A 11 10.688 4.163 -3.626 1.00 0.00 C ATOM 163 CZ PHE A 11 10.029 3.809 -2.443 1.00 0.00 C ATOM 0 H PHE A 11 13.727 5.277 -3.732 1.00 0.00 H new ATOM 0 HA PHE A 11 14.889 7.433 -2.353 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.460 7.884 -1.738 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.725 7.642 -3.453 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.304 6.197 -0.380 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.081 5.520 -4.549 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.742 4.270 -0.358 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.515 3.599 -4.530 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.349 2.970 -2.434 1.00 0.00 H new ATOM 185 N ILE A 13 14.814 2.478 0.244 1.00 0.00 N ATOM 186 CA ILE A 13 15.847 1.450 0.313 1.00 0.00 C ATOM 187 C ILE A 13 15.625 0.561 1.534 1.00 0.00 C ATOM 188 O ILE A 13 15.740 -0.661 1.452 1.00 0.00 O ATOM 189 CB ILE A 13 17.230 2.099 0.388 1.00 0.00 C ATOM 190 CG1 ILE A 13 17.355 3.156 -0.711 1.00 0.00 C ATOM 191 CG2 ILE A 13 18.305 1.029 0.188 1.00 0.00 C ATOM 192 CD1 ILE A 13 17.471 4.542 -0.077 1.00 0.00 C ATOM 0 HA ILE A 13 15.790 0.837 -0.586 1.00 0.00 H new ATOM 0 HB ILE A 13 17.360 2.569 1.363 1.00 0.00 H new ATOM 0 HG12 ILE A 13 18.230 2.952 -1.328 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.486 3.117 -1.368 1.00 0.00 H new ATOM 0 HG21 ILE A 13 19.291 1.490 0.241 1.00 0.00 H new ATOM 0 HG22 ILE A 13 18.215 0.273 0.968 1.00 0.00 H new ATOM 0 HG23 ILE A 13 18.175 0.561 -0.788 1.00 0.00 H new ATOM 0 HD11 ILE A 13 17.560 5.294 -0.861 1.00 0.00 H new ATOM 0 HD12 ILE A 13 16.582 4.744 0.521 1.00 0.00 H new ATOM 0 HD13 ILE A 13 18.354 4.577 0.562 1.00 0.00 H new ATOM 204 N ASN A 14 15.298 1.182 2.661 1.00 0.00 N ATOM 205 CA ASN A 14 15.048 0.438 3.888 1.00 0.00 C ATOM 206 C ASN A 14 13.674 0.794 4.449 1.00 0.00 C ATOM 207 O ASN A 14 13.072 0.013 5.184 1.00 0.00 O ATOM 208 CB ASN A 14 16.127 0.756 4.925 1.00 0.00 C ATOM 209 CG ASN A 14 16.037 2.218 5.344 1.00 0.00 C ATOM 210 OD1 ASN A 14 15.259 2.982 4.774 1.00 0.00 O ATOM 211 ND2 ASN A 14 16.794 2.656 6.313 1.00 0.00 N ATOM 0 H ASN A 14 15.200 2.193 2.750 1.00 0.00 H new ATOM 0 HA ASN A 14 15.074 -0.628 3.661 1.00 0.00 H new ATOM 0 HB2 ASN A 14 16.006 0.112 5.796 1.00 0.00 H new ATOM 0 HB3 ASN A 14 17.113 0.549 4.510 1.00 0.00 H new ATOM 0 HD21 ASN A 14 16.741 3.634 6.599 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.438 2.021 6.784 1.00 0.00 H new ATOM 218 N VAL A 15 13.184 1.980 4.090 1.00 0.00 N ATOM 219 CA VAL A 15 11.878 2.438 4.553 1.00 0.00 C ATOM 220 C VAL A 15 11.812 3.963 4.561 1.00 0.00 C ATOM 221 O VAL A 15 12.267 4.608 5.507 1.00 0.00 O ATOM 222 CB VAL A 15 11.597 1.906 5.959 1.00 0.00 C ATOM 223 CG1 VAL A 15 12.828 2.117 6.841 1.00 0.00 C ATOM 224 CG2 VAL A 15 10.407 2.661 6.555 1.00 0.00 C ATOM 0 H VAL A 15 13.671 2.638 3.482 1.00 0.00 H new ATOM 0 HA VAL A 15 11.123 2.056 3.866 1.00 0.00 H new ATOM 0 HB VAL A 15 11.368 0.842 5.908 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.627 1.738 7.843 1.00 0.00 H new ATOM 0 HG12 VAL A 15 13.677 1.583 6.414 1.00 0.00 H new ATOM 0 HG13 VAL A 15 13.059 3.181 6.895 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.203 2.285 7.558 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.640 3.725 6.607 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.529 2.512 5.926 1.00 0.00 H new ATOM 234 N CYS A 16 11.245 4.533 3.503 1.00 0.00 N ATOM 235 CA CYS A 16 11.124 5.985 3.398 1.00 0.00 C ATOM 236 C CYS A 16 9.851 6.470 4.085 1.00 0.00 C ATOM 237 O CYS A 16 9.848 7.594 4.558 1.00 0.00 O ATOM 238 CB CYS A 16 11.103 6.403 1.927 1.00 0.00 C ATOM 239 SG CYS A 16 12.738 7.014 1.443 1.00 0.00 S ATOM 240 OXT CYS A 16 8.898 5.709 4.127 1.00 0.00 O ATOM 0 H CYS A 16 10.864 4.017 2.710 1.00 0.00 H new ATOM 0 HA CYS A 16 11.984 6.438 3.892 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.821 5.556 1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.353 7.178 1.770 1.00 0.00 H new ATOM 0 HG CYS A 16 12.619 7.810 0.422 1.00 0.00 H new