USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 109 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 11 HIS : no HD1:sc= -0.483 X(o=-0.48,f=-0.51) USER MOD Single : A 17 HIS : no HD1:sc= -3.26! C(o=-3.3!,f=-6.5!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0378 K(o=-0.038,f=-1.9!) USER MOD Single : A 22 ASN :FLIP amide:sc= -3.32! C(o=-4.2!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.551 11.858 -1.952 1.00 0.00 N ATOM 120 CA GLY A 8 54.371 12.252 -0.608 1.00 0.00 C ATOM 121 C GLY A 8 53.012 11.853 -0.089 1.00 0.00 C ATOM 122 O GLY A 8 52.162 12.695 0.196 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.145 11.799 0.011 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.489 13.332 -0.526 1.00 0.00 H new ATOM 126 N ALA A 9 52.822 10.543 0.009 1.00 0.00 N ATOM 127 CA ALA A 9 51.573 9.970 0.472 1.00 0.00 C ATOM 128 C ALA A 9 50.490 10.198 -0.570 1.00 0.00 C ATOM 129 O ALA A 9 49.589 11.005 -0.360 1.00 0.00 O ATOM 130 CB ALA A 9 51.172 10.576 1.815 1.00 0.00 C ATOM 0 H ALA A 9 53.532 9.851 -0.231 1.00 0.00 H new ATOM 0 HA ALA A 9 51.703 8.897 0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.232 10.134 2.147 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.949 10.373 2.552 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.048 11.653 1.705 1.00 0.00 H new ATOM 136 N ILE A 10 50.607 9.491 -1.700 1.00 0.00 N ATOM 137 CA ILE A 10 49.651 9.614 -2.807 1.00 0.00 C ATOM 138 C ILE A 10 49.774 11.005 -3.439 1.00 0.00 C ATOM 139 O ILE A 10 50.265 11.147 -4.559 1.00 0.00 O ATOM 140 CB ILE A 10 48.172 9.330 -2.337 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.879 7.823 -2.453 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.149 10.113 -3.183 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.863 7.042 -1.578 1.00 0.00 C ATOM 0 H ILE A 10 51.359 8.824 -1.872 1.00 0.00 H new ATOM 0 HA ILE A 10 49.892 8.860 -3.556 1.00 0.00 H new ATOM 0 HB ILE A 10 48.078 9.657 -1.301 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.855 7.616 -2.141 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.967 7.504 -3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.141 9.893 -2.831 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.341 11.182 -3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.240 9.819 -4.229 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.655 5.975 -1.660 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.882 7.240 -1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.753 7.354 -0.539 1.00 0.00 H new ATOM 155 N HIS A 11 49.321 12.018 -2.716 1.00 0.00 N ATOM 156 CA HIS A 11 49.372 13.394 -3.198 1.00 0.00 C ATOM 157 C HIS A 11 49.453 14.327 -2.006 1.00 0.00 C ATOM 158 O HIS A 11 49.481 15.549 -2.148 1.00 0.00 O ATOM 159 CB HIS A 11 48.116 13.708 -4.012 1.00 0.00 C ATOM 160 CG HIS A 11 48.204 15.107 -4.555 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.311 16.101 -4.189 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.076 15.694 -5.440 1.00 0.00 C ATOM 163 CE1 HIS A 11 47.660 17.222 -4.843 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.729 17.030 -5.620 1.00 0.00 N ATOM 0 H HIS A 11 48.911 11.914 -1.788 1.00 0.00 H new ATOM 0 HA HIS A 11 50.247 13.527 -3.835 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.013 12.995 -4.830 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.230 13.605 -3.386 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.904 15.195 -5.922 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.139 18.164 -4.751 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.192 17.715 -6.217 1.00 0.00 H new ATOM 172 N GLY A 12 49.481 13.723 -0.827 1.00 0.00 N ATOM 173 CA GLY A 12 49.549 14.484 0.405 1.00 0.00 C ATOM 174 C GLY A 12 48.332 15.368 0.579 1.00 0.00 C ATOM 175 O GLY A 12 48.364 16.351 1.319 1.00 0.00 O ATOM 0 H GLY A 12 49.458 12.711 -0.701 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.628 13.802 1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.449 15.098 0.405 1.00 0.00 H new ATOM 179 N GLY A 13 47.254 15.014 -0.115 1.00 0.00 N ATOM 180 CA GLY A 13 46.026 15.781 -0.040 1.00 0.00 C ATOM 181 C GLY A 13 44.855 15.039 -0.654 1.00 0.00 C ATOM 182 O GLY A 13 43.719 15.173 -0.200 1.00 0.00 O ATOM 0 H GLY A 13 47.211 14.203 -0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.804 16.009 1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.161 16.733 -0.553 1.00 0.00 H new ATOM 186 N ARG A 14 45.135 14.249 -1.688 1.00 0.00 N ATOM 187 CA ARG A 14 44.090 13.478 -2.359 1.00 0.00 C ATOM 188 C ARG A 14 43.818 12.193 -1.586 1.00 0.00 C ATOM 189 O ARG A 14 42.766 11.571 -1.733 1.00 0.00 O ATOM 190 CB ARG A 14 44.533 13.143 -3.791 1.00 0.00 C ATOM 191 CG ARG A 14 43.328 12.678 -4.630 1.00 0.00 C ATOM 192 CD ARG A 14 42.344 13.842 -4.889 1.00 0.00 C ATOM 193 NE ARG A 14 41.692 13.643 -6.213 1.00 0.00 N ATOM 194 CZ ARG A 14 41.031 14.623 -6.769 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.733 14.679 -6.659 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.670 15.545 -7.436 1.00 0.00 N ATOM 0 H ARG A 14 46.070 14.126 -2.078 1.00 0.00 H new ATOM 0 HA ARG A 14 43.175 14.070 -2.397 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.989 14.019 -4.252 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.293 12.362 -3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.677 12.275 -5.581 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.811 11.870 -4.112 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.592 13.881 -4.101 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.874 14.794 -4.870 1.00 0.00 H new ATOM 0 HE ARG A 14 41.762 12.742 -6.686 1.00 0.00 H new ATOM 0 HH11 ARG A 14 39.234 13.958 -6.139 1.00 0.00 H new ATOM 0 HH12 ARG A 14 39.217 15.444 -7.093 1.00 0.00 H new ATOM 0 HH21 ARG A 14 42.685 15.500 -7.523 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.154 16.310 -7.870 1.00 0.00 H new ATOM 210 N PHE A 15 44.786 11.803 -0.765 1.00 0.00 N ATOM 211 CA PHE A 15 44.667 10.590 0.035 1.00 0.00 C ATOM 212 C PHE A 15 43.315 10.519 0.743 1.00 0.00 C ATOM 213 O PHE A 15 42.583 9.540 0.596 1.00 0.00 O ATOM 214 CB PHE A 15 45.788 10.539 1.075 1.00 0.00 C ATOM 215 CG PHE A 15 45.700 9.243 1.850 1.00 0.00 C ATOM 216 CD1 PHE A 15 46.095 8.031 1.241 1.00 0.00 C ATOM 217 CD2 PHE A 15 45.221 9.240 3.180 1.00 0.00 C ATOM 218 CE1 PHE A 15 46.014 6.819 1.960 1.00 0.00 C ATOM 219 CE2 PHE A 15 45.140 8.027 3.899 1.00 0.00 C ATOM 220 CZ PHE A 15 45.537 6.816 3.289 1.00 0.00 C ATOM 0 H PHE A 15 45.662 12.309 -0.636 1.00 0.00 H new ATOM 0 HA PHE A 15 44.747 9.737 -0.639 1.00 0.00 H new ATOM 0 HB2 PHE A 15 46.758 10.616 0.584 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.707 11.387 1.754 1.00 0.00 H new ATOM 0 HD1 PHE A 15 46.459 8.032 0.224 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.917 10.165 3.646 1.00 0.00 H new ATOM 0 HE1 PHE A 15 46.317 5.893 1.493 1.00 0.00 H new ATOM 0 HE2 PHE A 15 44.775 8.025 4.915 1.00 0.00 H new ATOM 0 HZ PHE A 15 45.476 5.889 3.839 1.00 0.00 H new ATOM 230 N ILE A 16 42.988 11.550 1.522 1.00 0.00 N ATOM 231 CA ILE A 16 41.722 11.561 2.251 1.00 0.00 C ATOM 232 C ILE A 16 40.538 11.740 1.299 1.00 0.00 C ATOM 233 O ILE A 16 39.773 10.798 1.088 1.00 0.00 O ATOM 234 CB ILE A 16 41.709 12.653 3.352 1.00 0.00 C ATOM 235 CG1 ILE A 16 40.367 12.586 4.119 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.930 14.060 2.740 1.00 0.00 C ATOM 237 CD1 ILE A 16 40.491 13.324 5.460 1.00 0.00 C ATOM 0 H ILE A 16 43.571 12.375 1.663 1.00 0.00 H new ATOM 0 HA ILE A 16 41.622 10.592 2.741 1.00 0.00 H new ATOM 0 HB ILE A 16 42.528 12.470 4.048 1.00 0.00 H new ATOM 0 HG12 ILE A 16 39.574 13.034 3.520 1.00 0.00 H new ATOM 0 HG13 ILE A 16 40.089 11.546 4.291 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.917 14.808 3.533 1.00 0.00 H new ATOM 0 HG22 ILE A 16 42.893 14.088 2.231 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.136 14.275 2.025 1.00 0.00 H new ATOM 0 HD11 ILE A 16 39.542 13.272 5.993 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.271 12.857 6.061 1.00 0.00 H new ATOM 0 HD13 ILE A 16 40.748 14.368 5.279 1.00 0.00 H new ATOM 249 N HIS A 17 40.374 12.928 0.711 1.00 0.00 N ATOM 250 CA HIS A 17 39.257 13.137 -0.218 1.00 0.00 C ATOM 251 C HIS A 17 39.446 14.414 -1.038 1.00 0.00 C ATOM 252 O HIS A 17 38.487 14.982 -1.557 1.00 0.00 O ATOM 253 CB HIS A 17 37.942 13.204 0.565 1.00 0.00 C ATOM 254 CG HIS A 17 36.779 13.168 -0.389 1.00 0.00 C ATOM 255 ND1 HIS A 17 36.222 14.319 -0.924 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.053 12.125 -0.909 1.00 0.00 C ATOM 257 CE1 HIS A 17 35.209 13.945 -1.727 1.00 0.00 C ATOM 258 NE2 HIS A 17 35.062 12.618 -1.753 1.00 0.00 N ATOM 0 H HIS A 17 40.978 13.737 0.854 1.00 0.00 H new ATOM 0 HA HIS A 17 39.227 12.297 -0.912 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.879 12.367 1.261 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.908 14.117 1.160 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.225 11.080 -0.695 1.00 0.00 H new ATOM 0 HE1 HIS A 17 34.590 14.634 -2.283 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.372 12.081 -2.278 1.00 0.00 H new ATOM 266 N GLY A 18 40.694 14.862 -1.132 1.00 0.00 N ATOM 267 CA GLY A 18 41.045 16.074 -1.862 1.00 0.00 C ATOM 268 C GLY A 18 41.890 16.938 -0.973 1.00 0.00 C ATOM 269 O GLY A 18 42.975 17.390 -1.339 1.00 0.00 O ATOM 0 H GLY A 18 41.492 14.393 -0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.588 15.823 -2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.144 16.608 -2.164 1.00 0.00 H new ATOM 273 N MET A 19 41.373 17.101 0.229 1.00 0.00 N ATOM 274 CA MET A 19 42.023 17.852 1.291 1.00 0.00 C ATOM 275 C MET A 19 41.018 18.095 2.391 1.00 0.00 C ATOM 276 O MET A 19 40.387 19.150 2.463 1.00 0.00 O ATOM 277 CB MET A 19 42.688 19.174 0.789 1.00 0.00 C ATOM 278 CG MET A 19 44.219 19.064 0.841 1.00 0.00 C ATOM 279 SD MET A 19 44.764 19.030 2.566 1.00 0.00 S ATOM 280 CE MET A 19 46.476 19.536 2.273 1.00 0.00 C ATOM 0 H MET A 19 40.472 16.709 0.502 1.00 0.00 H new ATOM 0 HA MET A 19 42.852 17.261 1.680 1.00 0.00 H new ATOM 0 HB2 MET A 19 42.368 19.383 -0.232 1.00 0.00 H new ATOM 0 HB3 MET A 19 42.357 20.010 1.405 1.00 0.00 H new ATOM 0 HG2 MET A 19 44.547 18.160 0.327 1.00 0.00 H new ATOM 0 HG3 MET A 19 44.673 19.908 0.322 1.00 0.00 H new ATOM 0 HE1 MET A 19 47.009 19.582 3.222 1.00 0.00 H new ATOM 0 HE2 MET A 19 46.962 18.813 1.618 1.00 0.00 H new ATOM 0 HE3 MET A 19 46.489 20.519 1.801 1.00 0.00 H new ATOM 290 N ILE A 20 40.826 17.060 3.214 1.00 0.00 N ATOM 291 CA ILE A 20 39.830 17.131 4.269 1.00 0.00 C ATOM 292 C ILE A 20 38.506 17.310 3.556 1.00 0.00 C ATOM 293 O ILE A 20 37.512 17.765 4.118 1.00 0.00 O ATOM 294 CB ILE A 20 40.088 18.316 5.240 1.00 0.00 C ATOM 295 CG1 ILE A 20 41.591 18.392 5.570 1.00 0.00 C ATOM 296 CG2 ILE A 20 39.295 18.107 6.544 1.00 0.00 C ATOM 297 CD1 ILE A 20 41.844 19.481 6.622 1.00 0.00 C ATOM 0 H ILE A 20 41.341 16.181 3.167 1.00 0.00 H new ATOM 0 HA ILE A 20 39.854 16.233 4.886 1.00 0.00 H new ATOM 0 HB ILE A 20 39.766 19.243 4.765 1.00 0.00 H new ATOM 0 HG12 ILE A 20 41.939 17.428 5.942 1.00 0.00 H new ATOM 0 HG13 ILE A 20 42.160 18.609 4.666 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.480 18.941 7.220 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.230 18.053 6.318 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.613 17.178 7.018 1.00 0.00 H new ATOM 0 HD11 ILE A 20 42.909 19.527 6.849 1.00 0.00 H new ATOM 0 HD12 ILE A 20 41.513 20.445 6.235 1.00 0.00 H new ATOM 0 HD13 ILE A 20 41.289 19.245 7.530 1.00 0.00 H new ATOM 309 N GLN A 21 38.575 16.993 2.257 1.00 0.00 N ATOM 310 CA GLN A 21 37.458 17.145 1.325 1.00 0.00 C ATOM 311 C GLN A 21 37.660 18.487 0.668 1.00 0.00 C ATOM 312 O GLN A 21 36.714 19.208 0.352 1.00 0.00 O ATOM 313 CB GLN A 21 36.083 17.082 2.031 1.00 0.00 C ATOM 314 CG GLN A 21 34.987 16.748 1.011 1.00 0.00 C ATOM 315 CD GLN A 21 33.610 16.983 1.639 1.00 0.00 C ATOM 316 OE1 GLN A 21 33.487 17.704 2.611 1.00 0.00 O ATOM 317 NE2 GLN A 21 32.563 16.401 1.123 1.00 0.00 N ATOM 0 H GLN A 21 39.419 16.620 1.822 1.00 0.00 H new ATOM 0 HA GLN A 21 37.448 16.328 0.604 1.00 0.00 H new ATOM 0 HB2 GLN A 21 36.102 16.327 2.817 1.00 0.00 H new ATOM 0 HB3 GLN A 21 35.867 18.037 2.511 1.00 0.00 H new ATOM 0 HG2 GLN A 21 35.103 17.368 0.122 1.00 0.00 H new ATOM 0 HG3 GLN A 21 35.079 15.710 0.690 1.00 0.00 H new ATOM 0 HE21 GLN A 21 32.665 15.796 0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 21 31.642 16.551 1.534 1.00 0.00 H new ATOM 326 N ASN A 22 38.941 18.818 0.511 1.00 0.00 N ATOM 327 CA ASN A 22 39.350 20.086 -0.060 1.00 0.00 C ATOM 328 C ASN A 22 38.518 21.204 0.529 1.00 0.00 C ATOM 329 O ASN A 22 37.923 22.017 -0.179 1.00 0.00 O ATOM 330 CB ASN A 22 39.271 20.025 -1.576 1.00 0.00 C ATOM 331 CG ASN A 22 37.866 19.605 -2.010 1.00 0.00 C ATOM 332 OD1 ASN A 22 37.598 18.337 -2.169 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 37.002 20.437 -2.207 1.00 0.00 N flip ATOM 0 H ASN A 22 39.717 18.212 0.777 1.00 0.00 H new ATOM 0 HA ASN A 22 40.390 20.293 0.192 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.516 20.999 -2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.006 19.316 -1.958 1.00 0.00 H new ATOM 0 HD21 ASN A 22 37.210 21.428 -2.083 1.00 0.00 H new ATOM 0 HD22 ASN A 22 36.069 20.144 -2.496 1.00 0.00 H new