USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 8 LYS NZ :NH3+ -160:sc= -0.1 (180deg=-0.806) USER MOD Single : A 18 ASN :FLIP amide:sc= -6! C(o=-11!,f=-6!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.595 0.386 6.280 1.00 0.00 N ATOM 60 CA LEU A 5 8.573 1.162 5.009 1.00 0.00 C ATOM 61 C LEU A 5 9.929 1.844 4.795 1.00 0.00 C ATOM 62 O LEU A 5 10.423 1.926 3.688 1.00 0.00 O ATOM 63 CB LEU A 5 7.451 2.220 5.092 1.00 0.00 C ATOM 64 CG LEU A 5 7.866 3.505 4.366 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.227 3.195 2.911 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.699 4.496 4.397 1.00 0.00 C ATOM 0 HA LEU A 5 8.384 0.495 4.168 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.537 1.824 4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.229 2.441 6.136 1.00 0.00 H new ATOM 0 HG LEU A 5 8.735 3.934 4.864 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.520 4.115 2.405 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.055 2.487 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.363 2.763 2.406 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.987 5.413 3.882 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.835 4.056 3.899 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.444 4.725 5.432 1.00 0.00 H new ATOM 78 N ALA A 6 10.531 2.342 5.839 1.00 0.00 N ATOM 79 CA ALA A 6 11.855 3.026 5.674 1.00 0.00 C ATOM 80 C ALA A 6 12.920 2.004 5.272 1.00 0.00 C ATOM 81 O ALA A 6 13.888 2.332 4.615 1.00 0.00 O ATOM 82 CB ALA A 6 12.280 3.708 6.984 1.00 0.00 C ATOM 0 H ALA A 6 10.172 2.308 6.793 1.00 0.00 H new ATOM 0 HA ALA A 6 11.755 3.783 4.896 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.243 4.198 6.843 1.00 0.00 H new ATOM 0 HB2 ALA A 6 11.533 4.450 7.267 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.366 2.960 7.772 1.00 0.00 H new ATOM 105 N LYS A 8 12.449 -0.515 3.277 1.00 0.00 N ATOM 106 CA LYS A 8 12.253 -0.899 1.849 1.00 0.00 C ATOM 107 C LYS A 8 12.771 0.213 0.929 1.00 0.00 C ATOM 108 O LYS A 8 13.167 -0.038 -0.193 1.00 0.00 O ATOM 109 CB LYS A 8 10.767 -1.139 1.583 1.00 0.00 C ATOM 110 CG LYS A 8 10.319 -2.406 2.314 1.00 0.00 C ATOM 111 CD LYS A 8 8.819 -2.617 2.101 1.00 0.00 C ATOM 112 CE LYS A 8 8.373 -3.886 2.830 1.00 0.00 C ATOM 113 NZ LYS A 8 9.181 -5.044 2.352 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.810 -1.814 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.183 -0.284 1.923 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.590 -1.241 0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.874 -3.268 1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.537 -2.320 3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.263 -1.756 2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.600 -2.701 1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.496 -3.762 3.906 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.314 -4.069 2.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.681 -5.930 2.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.320 -4.969 1.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.106 -5.042 2.828 1.00 0.00 H new ATOM 127 N ALA A 9 12.776 1.436 1.386 1.00 0.00 N ATOM 128 CA ALA A 9 13.274 2.547 0.526 1.00 0.00 C ATOM 129 C ALA A 9 14.804 2.557 0.547 1.00 0.00 C ATOM 130 O ALA A 9 15.448 2.660 -0.478 1.00 0.00 O ATOM 131 CB ALA A 9 12.746 3.882 1.059 1.00 0.00 C ATOM 0 H ALA A 9 12.458 1.713 2.315 1.00 0.00 H new ATOM 0 HA ALA A 9 12.924 2.402 -0.496 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.110 4.694 0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.656 3.874 1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.095 4.030 2.081 1.00 0.00 H new ATOM 137 N ALA A 10 15.388 2.449 1.708 1.00 0.00 N ATOM 138 CA ALA A 10 16.876 2.451 1.799 1.00 0.00 C ATOM 139 C ALA A 10 17.445 1.295 0.973 1.00 0.00 C ATOM 140 O ALA A 10 18.432 1.442 0.280 1.00 0.00 O ATOM 141 CB ALA A 10 17.292 2.283 3.262 1.00 0.00 C ATOM 0 H ALA A 10 14.899 2.359 2.599 1.00 0.00 H new ATOM 0 HA ALA A 10 17.262 3.394 1.412 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.380 2.284 3.333 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.889 3.106 3.852 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.904 1.339 3.644 1.00 0.00 H new ATOM 164 N PHE A 12 16.098 -0.272 -1.700 1.00 0.00 N ATOM 165 CA PHE A 12 15.990 0.052 -3.174 1.00 0.00 C ATOM 166 C PHE A 12 17.226 0.865 -3.566 1.00 0.00 C ATOM 167 O PHE A 12 17.703 0.788 -4.681 1.00 0.00 O ATOM 168 CB PHE A 12 14.712 0.866 -3.528 1.00 0.00 C ATOM 169 CG PHE A 12 14.779 1.283 -4.999 1.00 0.00 C ATOM 170 CD1 PHE A 12 15.654 2.307 -5.415 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.967 0.645 -5.954 1.00 0.00 C ATOM 172 CE1 PHE A 12 15.710 2.679 -6.764 1.00 0.00 C ATOM 173 CE2 PHE A 12 14.030 1.023 -7.301 1.00 0.00 C ATOM 174 CZ PHE A 12 14.899 2.039 -7.705 1.00 0.00 C ATOM 0 HA PHE A 12 15.926 -0.888 -3.723 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.821 0.265 -3.347 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.638 1.747 -2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 12 16.282 2.806 -4.692 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.292 -0.140 -5.647 1.00 0.00 H new ATOM 0 HE1 PHE A 12 16.383 3.463 -7.078 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.405 0.528 -8.029 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.944 2.330 -8.744 1.00 0.00 H new ATOM 184 N ALA A 13 17.754 1.639 -2.653 1.00 0.00 N ATOM 185 CA ALA A 13 18.973 2.448 -2.981 1.00 0.00 C ATOM 186 C ALA A 13 20.145 1.507 -3.283 1.00 0.00 C ATOM 187 O ALA A 13 20.742 1.570 -4.340 1.00 0.00 O ATOM 188 CB ALA A 13 19.350 3.364 -1.804 1.00 0.00 C ATOM 0 H ALA A 13 17.400 1.748 -1.703 1.00 0.00 H new ATOM 0 HA ALA A 13 18.755 3.066 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.237 3.942 -2.063 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.524 4.042 -1.592 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.557 2.757 -0.922 1.00 0.00 H new ATOM 194 N ARG A 14 20.487 0.636 -2.368 1.00 0.00 N ATOM 195 CA ARG A 14 21.625 -0.297 -2.618 1.00 0.00 C ATOM 196 C ARG A 14 21.503 -0.904 -4.021 1.00 0.00 C ATOM 197 O ARG A 14 22.486 -1.078 -4.714 1.00 0.00 O ATOM 198 CB ARG A 14 21.603 -1.425 -1.581 1.00 0.00 C ATOM 199 CG ARG A 14 22.184 -0.921 -0.256 1.00 0.00 C ATOM 200 CD ARG A 14 21.323 0.223 0.281 1.00 0.00 C ATOM 201 NE ARG A 14 21.775 0.582 1.654 1.00 0.00 N ATOM 202 CZ ARG A 14 21.232 1.592 2.275 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.239 2.774 1.723 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 20.685 1.422 3.448 1.00 0.00 N ATOM 0 H ARG A 14 20.029 0.531 -1.463 1.00 0.00 H new ATOM 0 HA ARG A 14 22.561 0.257 -2.541 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.581 -1.774 -1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.181 -2.275 -1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 14 22.220 -1.734 0.469 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.209 -0.580 -0.403 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.399 1.089 -0.376 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.274 -0.074 0.298 1.00 0.00 H new ATOM 0 HE ARG A 14 22.509 0.038 2.108 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.669 2.907 0.807 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.815 3.565 2.207 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.682 0.498 3.880 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.261 2.213 3.932 1.00 0.00 H new ATOM 235 N LEU A 16 19.973 0.495 -6.498 1.00 0.00 N ATOM 236 CA LEU A 16 20.051 1.611 -7.484 1.00 0.00 C ATOM 237 C LEU A 16 21.497 1.776 -7.953 1.00 0.00 C ATOM 238 O LEU A 16 21.784 1.763 -9.134 1.00 0.00 O ATOM 239 CB LEU A 16 19.574 2.907 -6.824 1.00 0.00 C ATOM 240 CG LEU A 16 19.509 4.023 -7.868 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.791 5.238 -7.275 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.929 4.423 -8.277 1.00 0.00 C ATOM 0 HA LEU A 16 19.416 1.386 -8.341 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.592 2.758 -6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.253 3.188 -6.019 1.00 0.00 H new ATOM 0 HG LEU A 16 18.963 3.669 -8.742 1.00 0.00 H new ATOM 0 HD11 LEU A 16 18.745 6.033 -8.020 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.780 4.956 -6.983 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.336 5.592 -6.400 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.883 5.218 -9.021 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.474 4.776 -7.402 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.443 3.560 -8.700 1.00 0.00 H new ATOM 254 N ALA A 17 22.412 1.932 -7.036 1.00 0.00 N ATOM 255 CA ALA A 17 23.841 2.100 -7.424 1.00 0.00 C ATOM 256 C ALA A 17 24.285 0.909 -8.276 1.00 0.00 C ATOM 257 O ALA A 17 25.191 1.010 -9.079 1.00 0.00 O ATOM 258 CB ALA A 17 24.701 2.168 -6.162 1.00 0.00 C ATOM 0 H ALA A 17 22.231 1.950 -6.032 1.00 0.00 H new ATOM 0 HA ALA A 17 23.956 3.019 -7.998 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.747 2.291 -6.441 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.386 3.015 -5.552 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.583 1.247 -5.592 1.00 0.00 H new ATOM 264 N ASN A 18 23.658 -0.220 -8.099 1.00 0.00 N ATOM 265 CA ASN A 18 24.048 -1.426 -8.892 1.00 0.00 C ATOM 266 C ASN A 18 23.275 -1.447 -10.212 1.00 0.00 C ATOM 267 O ASN A 18 23.203 -2.459 -10.882 1.00 0.00 O ATOM 268 CB ASN A 18 23.732 -2.697 -8.097 1.00 0.00 C ATOM 269 CG ASN A 18 23.790 -2.394 -6.598 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.377 -1.303 -6.186 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 23.304 -3.163 -5.792 1.00 0.00 N flip ATOM 0 H ASN A 18 22.892 -0.363 -7.441 1.00 0.00 H new ATOM 0 HA ASN A 18 25.118 -1.386 -9.097 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.743 -3.069 -8.365 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.446 -3.481 -8.347 1.00 0.00 H new ATOM 0 HD21 ASN A 18 22.845 -4.016 -6.113 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.355 -2.956 -4.795 1.00 0.00 H new ATOM 278 N TYR A 19 22.699 -0.342 -10.596 1.00 0.00 N ATOM 279 CA TYR A 19 21.939 -0.304 -11.871 1.00 0.00 C ATOM 280 C TYR A 19 22.914 -0.119 -13.033 1.00 0.00 C ATOM 281 O TYR A 19 22.798 -0.766 -14.055 1.00 0.00 O ATOM 282 CB TYR A 19 20.960 0.869 -11.830 1.00 0.00 C ATOM 283 CG TYR A 19 20.602 1.278 -13.237 1.00 0.00 C ATOM 284 CD1 TYR A 19 19.882 0.404 -14.057 1.00 0.00 C ATOM 285 CD2 TYR A 19 20.989 2.533 -13.715 1.00 0.00 C ATOM 286 CE1 TYR A 19 19.545 0.788 -15.361 1.00 0.00 C ATOM 287 CE2 TYR A 19 20.655 2.917 -15.019 1.00 0.00 C ATOM 288 CZ TYR A 19 19.932 2.045 -15.842 1.00 0.00 C ATOM 289 OH TYR A 19 19.601 2.424 -17.126 1.00 0.00 O ATOM 0 H TYR A 19 22.723 0.537 -10.079 1.00 0.00 H new ATOM 0 HA TYR A 19 21.389 -1.235 -12.006 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.061 0.586 -11.283 1.00 0.00 H new ATOM 0 HB3 TYR A 19 21.406 1.710 -11.298 1.00 0.00 H new ATOM 0 HD1 TYR A 19 19.586 -0.566 -13.685 1.00 0.00 H new ATOM 0 HD2 TYR A 19 21.545 3.206 -13.079 1.00 0.00 H new ATOM 0 HE1 TYR A 19 18.987 0.115 -15.995 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.955 3.886 -15.390 1.00 0.00 H new ATOM 0 HH TYR A 19 19.944 3.325 -17.300 1.00 0.00 H new