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= -1.73 K(o=-1.7,f=-3.1!) USER MOD Single : A 17 HIS : no HD1:sc= -2.45! C(o=-2.4!,f=-4.2!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 22 ASN :FLIP amide:sc= -3.65! C(o=-4.9!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.909 12.070 -2.104 1.00 0.00 N ATOM 120 CA GLY A 8 54.579 12.180 -0.725 1.00 0.00 C ATOM 121 C GLY A 8 53.176 11.697 -0.431 1.00 0.00 C ATOM 122 O GLY A 8 52.245 12.488 -0.285 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.291 11.602 -0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.676 13.220 -0.412 1.00 0.00 H new ATOM 126 N ALA A 9 53.041 10.378 -0.355 1.00 0.00 N ATOM 127 CA ALA A 9 51.759 9.748 -0.087 1.00 0.00 C ATOM 128 C ALA A 9 50.775 10.085 -1.195 1.00 0.00 C ATOM 129 O ALA A 9 49.859 10.872 -0.987 1.00 0.00 O ATOM 130 CB ALA A 9 51.218 10.214 1.259 1.00 0.00 C ATOM 0 H ALA A 9 53.812 9.722 -0.477 1.00 0.00 H new ATOM 0 HA ALA A 9 51.894 8.667 -0.053 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.257 9.736 1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.921 9.944 2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.088 11.296 1.244 1.00 0.00 H new ATOM 136 N ILE A 10 50.986 9.486 -2.373 1.00 0.00 N ATOM 137 CA ILE A 10 50.122 9.726 -3.534 1.00 0.00 C ATOM 138 C ILE A 10 50.282 11.182 -3.997 1.00 0.00 C ATOM 139 O ILE A 10 50.857 11.444 -5.052 1.00 0.00 O ATOM 140 CB ILE A 10 48.613 9.373 -3.217 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.333 7.884 -3.582 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.642 10.291 -3.997 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.212 7.307 -2.695 1.00 0.00 C ATOM 0 H ILE A 10 51.748 8.831 -2.547 1.00 0.00 H new ATOM 0 HA ILE A 10 50.429 9.066 -4.346 1.00 0.00 H new ATOM 0 HB ILE A 10 48.446 9.531 -2.151 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.048 7.809 -4.631 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.242 7.296 -3.456 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.614 10.021 -3.756 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.820 11.330 -3.718 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.808 10.170 -5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.032 6.267 -2.966 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.511 7.363 -1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.299 7.883 -2.842 1.00 0.00 H new ATOM 155 N HIS A 11 49.774 12.117 -3.207 1.00 0.00 N ATOM 156 CA HIS A 11 49.865 13.535 -3.540 1.00 0.00 C ATOM 157 C HIS A 11 49.760 14.353 -2.264 1.00 0.00 C ATOM 158 O HIS A 11 49.701 15.582 -2.296 1.00 0.00 O ATOM 159 CB HIS A 11 48.739 13.924 -4.500 1.00 0.00 C ATOM 160 CG HIS A 11 48.872 15.376 -4.869 1.00 0.00 C ATOM 161 ND1 HIS A 11 50.076 16.055 -4.778 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.960 16.291 -5.332 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.860 17.321 -5.177 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.587 17.519 -5.526 1.00 0.00 N ATOM 0 H HIS A 11 49.293 11.921 -2.329 1.00 0.00 H new ATOM 0 HA HIS A 11 50.821 13.732 -4.025 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.781 13.305 -5.396 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.771 13.744 -4.033 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.915 16.089 -5.518 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.623 18.084 -5.211 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.164 18.384 -5.863 1.00 0.00 H new ATOM 172 N GLY A 12 49.738 13.643 -1.137 1.00 0.00 N ATOM 173 CA GLY A 12 49.641 14.271 0.178 1.00 0.00 C ATOM 174 C GLY A 12 48.315 13.970 0.848 1.00 0.00 C ATOM 175 O GLY A 12 47.882 14.698 1.741 1.00 0.00 O ATOM 0 H GLY A 12 49.787 12.625 -1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.456 13.919 0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.760 15.350 0.076 1.00 0.00 H new ATOM 179 N GLY A 13 47.669 12.892 0.416 1.00 0.00 N ATOM 180 CA GLY A 13 46.391 12.504 0.984 1.00 0.00 C ATOM 181 C GLY A 13 45.306 13.516 0.679 1.00 0.00 C ATOM 182 O GLY A 13 44.481 13.833 1.536 1.00 0.00 O ATOM 0 H GLY A 13 48.011 12.277 -0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.100 11.530 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.492 12.394 2.064 1.00 0.00 H new ATOM 186 N ARG A 14 45.304 14.022 -0.554 1.00 0.00 N ATOM 187 CA ARG A 14 44.308 15.007 -0.987 1.00 0.00 C ATOM 188 C ARG A 14 43.757 14.630 -2.358 1.00 0.00 C ATOM 189 O ARG A 14 42.782 15.217 -2.826 1.00 0.00 O ATOM 190 CB ARG A 14 44.941 16.401 -1.055 1.00 0.00 C ATOM 191 CG ARG A 14 45.369 16.854 0.352 1.00 0.00 C ATOM 192 CD ARG A 14 44.141 17.071 1.260 1.00 0.00 C ATOM 193 NE ARG A 14 44.474 18.085 2.301 1.00 0.00 N ATOM 194 CZ ARG A 14 45.233 17.760 3.312 1.00 0.00 C ATOM 195 NH1 ARG A 14 46.355 18.394 3.516 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.870 16.799 4.118 1.00 0.00 N ATOM 0 H ARG A 14 45.981 13.767 -1.273 1.00 0.00 H new ATOM 0 HA ARG A 14 43.492 15.017 -0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.805 16.385 -1.719 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.230 17.112 -1.474 1.00 0.00 H new ATOM 0 HG2 ARG A 14 46.026 16.105 0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.942 17.779 0.282 1.00 0.00 H new ATOM 0 HD2 ARG A 14 43.290 17.407 0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.851 16.131 1.730 1.00 0.00 H new ATOM 0 HE ARG A 14 44.108 19.034 2.223 1.00 0.00 H new ATOM 0 HH11 ARG A 14 46.639 19.144 2.885 1.00 0.00 H new ATOM 0 HH12 ARG A 14 46.948 18.140 4.306 1.00 0.00 H new ATOM 0 HH21 ARG A 14 43.994 16.302 3.957 1.00 0.00 H new ATOM 0 HH22 ARG A 14 45.463 16.545 4.908 1.00 0.00 H new ATOM 210 N PHE A 15 44.378 13.640 -2.991 1.00 0.00 N ATOM 211 CA PHE A 15 43.922 13.192 -4.300 1.00 0.00 C ATOM 212 C PHE A 15 42.455 12.789 -4.222 1.00 0.00 C ATOM 213 O PHE A 15 41.736 12.820 -5.221 1.00 0.00 O ATOM 214 CB PHE A 15 44.760 12.005 -4.779 1.00 0.00 C ATOM 215 CG PHE A 15 44.386 11.669 -6.205 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.899 12.443 -7.268 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.522 10.585 -6.477 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.549 12.135 -8.601 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.174 10.276 -7.810 1.00 0.00 C ATOM 220 CZ PHE A 15 43.687 11.050 -8.872 1.00 0.00 C ATOM 0 H PHE A 15 45.187 13.139 -2.624 1.00 0.00 H new ATOM 0 HA PHE A 15 44.036 14.010 -5.011 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.821 12.246 -4.717 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.591 11.143 -4.134 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.560 13.272 -7.062 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.127 9.992 -5.665 1.00 0.00 H new ATOM 0 HE1 PHE A 15 44.941 12.729 -9.413 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.514 9.446 -8.017 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.421 10.813 -9.891 1.00 0.00 H new ATOM 230 N ILE A 16 42.018 12.418 -3.015 1.00 0.00 N ATOM 231 CA ILE A 16 40.629 12.012 -2.774 1.00 0.00 C ATOM 232 C ILE A 16 39.964 13.000 -1.817 1.00 0.00 C ATOM 233 O ILE A 16 39.225 13.883 -2.253 1.00 0.00 O ATOM 234 CB ILE A 16 40.554 10.586 -2.174 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.350 9.589 -3.070 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.078 10.161 -2.096 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.812 9.475 -2.595 1.00 0.00 C ATOM 0 H ILE A 16 42.610 12.390 -2.185 1.00 0.00 H new ATOM 0 HA ILE A 16 40.107 12.009 -3.731 1.00 0.00 H new ATOM 0 HB ILE A 16 40.993 10.581 -1.176 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.876 8.608 -3.041 1.00 0.00 H new ATOM 0 HG13 ILE A 16 41.325 9.925 -4.107 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.010 9.158 -1.675 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.532 10.859 -1.461 1.00 0.00 H new ATOM 0 HG23 ILE A 16 38.645 10.165 -3.096 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.349 8.774 -3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.289 10.454 -2.648 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.833 9.117 -1.566 1.00 0.00 H new ATOM 249 N HIS A 17 40.233 12.863 -0.518 1.00 0.00 N ATOM 250 CA HIS A 17 39.640 13.784 0.460 1.00 0.00 C ATOM 251 C HIS A 17 40.265 13.598 1.840 1.00 0.00 C ATOM 252 O HIS A 17 39.600 13.761 2.863 1.00 0.00 O ATOM 253 CB HIS A 17 38.128 13.564 0.546 1.00 0.00 C ATOM 254 CG HIS A 17 37.512 14.645 1.391 1.00 0.00 C ATOM 255 ND1 HIS A 17 38.264 15.677 1.932 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.219 14.870 1.796 1.00 0.00 C ATOM 257 CE1 HIS A 17 37.425 16.468 2.625 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.167 16.022 2.576 1.00 0.00 N ATOM 0 H HIS A 17 40.840 12.145 -0.123 1.00 0.00 H new ATOM 0 HA HIS A 17 39.839 14.802 0.124 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.691 13.574 -0.452 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.916 12.585 0.977 1.00 0.00 H new ATOM 0 HD2 HIS A 17 35.372 14.248 1.547 1.00 0.00 H new ATOM 0 HE1 HIS A 17 37.732 17.357 3.157 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.345 16.436 3.015 1.00 0.00 H new ATOM 266 N GLY A 18 41.545 13.245 1.850 1.00 0.00 N ATOM 267 CA GLY A 18 42.284 13.016 3.083 1.00 0.00 C ATOM 268 C GLY A 18 43.195 11.834 2.899 1.00 0.00 C ATOM 269 O GLY A 18 44.407 11.911 3.102 1.00 0.00 O ATOM 0 H GLY A 18 42.098 13.110 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.865 13.901 3.343 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.594 12.834 3.907 1.00 0.00 H new ATOM 273 N MET A 19 42.585 10.748 2.457 1.00 0.00 N ATOM 274 CA MET A 19 43.293 9.510 2.162 1.00 0.00 C ATOM 275 C MET A 19 42.280 8.432 1.841 1.00 0.00 C ATOM 276 O MET A 19 41.845 7.685 2.718 1.00 0.00 O ATOM 277 CB MET A 19 44.259 9.085 3.314 1.00 0.00 C ATOM 278 CG MET A 19 45.716 9.068 2.824 1.00 0.00 C ATOM 279 SD MET A 19 45.899 7.834 1.511 1.00 0.00 S ATOM 280 CE MET A 19 46.306 6.420 2.568 1.00 0.00 C ATOM 0 H MET A 19 41.580 10.698 2.291 1.00 0.00 H new ATOM 0 HA MET A 19 43.933 9.670 1.294 1.00 0.00 H new ATOM 0 HB2 MET A 19 44.160 9.776 4.152 1.00 0.00 H new ATOM 0 HB3 MET A 19 43.982 8.097 3.681 1.00 0.00 H new ATOM 0 HG2 MET A 19 45.997 10.054 2.453 1.00 0.00 H new ATOM 0 HG3 MET A 19 46.386 8.836 3.652 1.00 0.00 H new ATOM 0 HE1 MET A 19 46.462 5.536 1.949 1.00 0.00 H new ATOM 0 HE2 MET A 19 47.215 6.635 3.129 1.00 0.00 H new ATOM 0 HE3 MET A 19 45.486 6.237 3.262 1.00 0.00 H new ATOM 290 N ILE A 20 41.856 8.406 0.576 1.00 0.00 N ATOM 291 CA ILE A 20 40.830 7.464 0.161 1.00 0.00 C ATOM 292 C ILE A 20 39.606 7.823 0.975 1.00 0.00 C ATOM 293 O ILE A 20 38.691 7.028 1.179 1.00 0.00 O ATOM 294 CB ILE A 20 41.245 5.990 0.423 1.00 0.00 C ATOM 295 CG1 ILE A 20 42.715 5.792 0.009 1.00 0.00 C ATOM 296 CG2 ILE A 20 40.352 5.041 -0.397 1.00 0.00 C ATOM 297 CD1 ILE A 20 43.099 4.310 0.117 1.00 0.00 C ATOM 0 H ILE A 20 42.203 9.017 -0.163 1.00 0.00 H new ATOM 0 HA ILE A 20 40.652 7.533 -0.912 1.00 0.00 H new ATOM 0 HB ILE A 20 41.128 5.767 1.483 1.00 0.00 H new ATOM 0 HG12 ILE A 20 42.863 6.140 -1.013 1.00 0.00 H new ATOM 0 HG13 ILE A 20 43.364 6.391 0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.648 4.009 -0.209 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.311 5.179 -0.105 1.00 0.00 H new ATOM 0 HG23 ILE A 20 40.464 5.263 -1.458 1.00 0.00 H new ATOM 0 HD11 ILE A 20 44.140 4.182 -0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.969 3.975 1.146 1.00 0.00 H new ATOM 0 HD13 ILE A 20 42.460 3.720 -0.540 1.00 0.00 H new ATOM 309 N GLN A 21 39.681 9.054 1.491 1.00 0.00 N ATOM 310 CA GLN A 21 38.669 9.624 2.374 1.00 0.00 C ATOM 311 C GLN A 21 39.159 9.367 3.781 1.00 0.00 C ATOM 312 O GLN A 21 38.387 9.118 4.706 1.00 0.00 O ATOM 313 CB GLN A 21 37.271 9.001 2.155 1.00 0.00 C ATOM 314 CG GLN A 21 36.186 9.948 2.680 1.00 0.00 C ATOM 315 CD GLN A 21 34.834 9.232 2.672 1.00 0.00 C ATOM 316 OE1 GLN A 21 34.532 8.488 1.759 1.00 0.00 O ATOM 317 NE2 GLN A 21 34.003 9.423 3.659 1.00 0.00 N ATOM 0 H GLN A 21 40.458 9.687 1.302 1.00 0.00 H new ATOM 0 HA GLN A 21 38.544 10.688 2.171 1.00 0.00 H new ATOM 0 HB2 GLN A 21 37.113 8.806 1.094 1.00 0.00 H new ATOM 0 HB3 GLN A 21 37.207 8.042 2.668 1.00 0.00 H new ATOM 0 HG2 GLN A 21 36.431 10.273 3.691 1.00 0.00 H new ATOM 0 HG3 GLN A 21 36.139 10.843 2.060 1.00 0.00 H new ATOM 0 HE21 GLN A 21 34.256 10.047 4.425 1.00 0.00 H new ATOM 0 HE22 GLN A 21 33.100 8.948 3.665 1.00 0.00 H new ATOM 326 N ASN A 22 40.489 9.396 3.899 1.00 0.00 N ATOM 327 CA ASN A 22 41.165 9.133 5.155 1.00 0.00 C ATOM 328 C ASN A 22 40.552 7.924 5.831 1.00 0.00 C ATOM 329 O ASN A 22 40.208 7.949 7.013 1.00 0.00 O ATOM 330 CB ASN A 22 41.135 10.369 6.043 1.00 0.00 C ATOM 331 CG ASN A 22 39.700 10.871 6.201 1.00 0.00 C ATOM 332 OD1 ASN A 22 39.182 11.631 5.275 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 39.042 10.570 7.177 1.00 0.00 N flip ATOM 0 H ASN A 22 41.119 9.603 3.124 1.00 0.00 H new ATOM 0 HA ASN A 22 42.213 8.903 4.962 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.555 10.133 7.021 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.756 11.152 5.609 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.446 9.976 7.901 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.085 10.911 7.272 1.00 0.00 H new