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= -1.78 X(o=-1.8,f=-2) USER MOD Single : A 17 HIS : no HD1:sc= -0.0308 X(o=-0.031,f=-0.27) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.344 K(o=-0.34,f=-2!) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.73 F(o=-2.8!,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.908 12.326 -1.760 1.00 0.00 N ATOM 120 CA GLY A 8 54.498 12.357 -0.397 1.00 0.00 C ATOM 121 C GLY A 8 53.045 11.965 -0.231 1.00 0.00 C ATOM 122 O GLY A 8 52.160 12.813 -0.151 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.124 11.681 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.651 13.359 0.005 1.00 0.00 H new ATOM 126 N ALA A 9 52.815 10.657 -0.193 1.00 0.00 N ATOM 127 CA ALA A 9 51.472 10.120 -0.048 1.00 0.00 C ATOM 128 C ALA A 9 50.592 10.592 -1.197 1.00 0.00 C ATOM 129 O ALA A 9 49.615 11.303 -0.977 1.00 0.00 O ATOM 130 CB ALA A 9 50.877 10.556 1.281 1.00 0.00 C ATOM 0 H ALA A 9 53.546 9.949 -0.261 1.00 0.00 H new ATOM 0 HA ALA A 9 51.523 9.031 -0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.871 10.149 1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.500 10.188 2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.833 11.644 1.321 1.00 0.00 H new ATOM 136 N ILE A 10 50.957 10.191 -2.419 1.00 0.00 N ATOM 137 CA ILE A 10 50.217 10.570 -3.630 1.00 0.00 C ATOM 138 C ILE A 10 50.358 12.082 -3.875 1.00 0.00 C ATOM 139 O ILE A 10 50.946 12.499 -4.873 1.00 0.00 O ATOM 140 CB ILE A 10 48.699 10.121 -3.543 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.497 8.779 -4.297 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.729 11.184 -4.109 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.385 8.997 -5.817 1.00 0.00 C ATOM 0 H ILE A 10 51.768 9.599 -2.598 1.00 0.00 H new ATOM 0 HA ILE A 10 50.646 10.046 -4.484 1.00 0.00 H new ATOM 0 HB ILE A 10 48.466 9.997 -2.486 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.332 8.112 -4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.596 8.287 -3.932 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.704 10.823 -4.024 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.836 12.111 -3.545 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.963 11.368 -5.158 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.244 8.037 -6.313 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.534 9.644 -6.030 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.298 9.465 -6.186 1.00 0.00 H new ATOM 155 N HIS A 11 49.818 12.890 -2.970 1.00 0.00 N ATOM 156 CA HIS A 11 49.886 14.345 -3.094 1.00 0.00 C ATOM 157 C HIS A 11 49.952 14.974 -1.709 1.00 0.00 C ATOM 158 O HIS A 11 50.087 16.189 -1.566 1.00 0.00 O ATOM 159 CB HIS A 11 48.648 14.862 -3.831 1.00 0.00 C ATOM 160 CG HIS A 11 48.712 14.449 -5.277 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.660 13.803 -5.907 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.693 14.584 -6.227 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.029 13.575 -7.181 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.259 14.033 -7.429 1.00 0.00 N ATOM 0 H HIS A 11 49.326 12.563 -2.139 1.00 0.00 H new ATOM 0 HA HIS A 11 50.779 14.614 -3.658 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.745 14.464 -3.368 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.594 15.948 -3.755 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.655 15.047 -6.066 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.407 13.082 -7.913 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.770 13.988 -8.310 1.00 0.00 H new ATOM 172 N GLY A 12 49.848 14.124 -0.687 1.00 0.00 N ATOM 173 CA GLY A 12 49.886 14.572 0.701 1.00 0.00 C ATOM 174 C GLY A 12 48.852 13.850 1.538 1.00 0.00 C ATOM 175 O GLY A 12 48.558 14.251 2.664 1.00 0.00 O ATOM 0 H GLY A 12 49.736 13.116 -0.798 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.879 14.398 1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.707 15.646 0.744 1.00 0.00 H new ATOM 179 N GLY A 13 48.294 12.781 0.979 1.00 0.00 N ATOM 180 CA GLY A 13 47.285 12.011 1.678 1.00 0.00 C ATOM 181 C GLY A 13 46.023 12.818 1.901 1.00 0.00 C ATOM 182 O GLY A 13 45.694 13.171 3.034 1.00 0.00 O ATOM 0 H GLY A 13 48.525 12.434 0.048 1.00 0.00 H new ATOM 0 HA2 GLY A 13 47.048 11.115 1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.680 11.679 2.638 1.00 0.00 H new ATOM 186 N ARG A 14 45.316 13.119 0.815 1.00 0.00 N ATOM 187 CA ARG A 14 44.088 13.900 0.910 1.00 0.00 C ATOM 188 C ARG A 14 43.283 13.793 -0.391 1.00 0.00 C ATOM 189 O ARG A 14 42.073 13.573 -0.366 1.00 0.00 O ATOM 190 CB ARG A 14 44.444 15.375 1.209 1.00 0.00 C ATOM 191 CG ARG A 14 43.340 16.049 2.041 1.00 0.00 C ATOM 192 CD ARG A 14 41.984 15.911 1.338 1.00 0.00 C ATOM 193 NE ARG A 14 41.042 16.931 1.882 1.00 0.00 N ATOM 194 CZ ARG A 14 41.232 18.196 1.626 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.221 18.621 0.392 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.432 19.037 2.604 1.00 0.00 N ATOM 0 H ARG A 14 45.570 12.837 -0.132 1.00 0.00 H new ATOM 0 HA ARG A 14 43.473 13.508 1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.391 15.423 1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.582 15.917 0.273 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.292 15.594 3.030 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.577 17.103 2.186 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.103 16.046 0.263 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.582 14.909 1.491 1.00 0.00 H new ATOM 0 HE ARG A 14 40.249 16.640 2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.064 17.964 -0.372 1.00 0.00 H new ATOM 0 HH12 ARG A 14 41.370 19.610 0.192 1.00 0.00 H new ATOM 0 HH21 ARG A 14 41.440 18.705 3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.581 20.026 2.404 1.00 0.00 H new ATOM 210 N PHE A 15 43.964 13.949 -1.523 1.00 0.00 N ATOM 211 CA PHE A 15 43.294 13.868 -2.818 1.00 0.00 C ATOM 212 C PHE A 15 42.461 12.589 -2.909 1.00 0.00 C ATOM 213 O PHE A 15 41.345 12.603 -3.428 1.00 0.00 O ATOM 214 CB PHE A 15 44.336 13.905 -3.952 1.00 0.00 C ATOM 215 CG PHE A 15 44.807 15.333 -4.178 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.444 16.025 -5.357 1.00 0.00 C ATOM 217 CD2 PHE A 15 45.609 15.972 -3.206 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.883 17.352 -5.561 1.00 0.00 C ATOM 219 CE2 PHE A 15 46.046 17.298 -3.412 1.00 0.00 C ATOM 220 CZ PHE A 15 45.684 17.988 -4.589 1.00 0.00 C ATOM 0 H PHE A 15 44.967 14.130 -1.571 1.00 0.00 H new ATOM 0 HA PHE A 15 42.627 14.724 -2.921 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.184 13.269 -3.699 1.00 0.00 H new ATOM 0 HB3 PHE A 15 43.902 13.507 -4.869 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.831 15.539 -6.101 1.00 0.00 H new ATOM 0 HD2 PHE A 15 45.888 15.446 -2.305 1.00 0.00 H new ATOM 0 HE1 PHE A 15 44.605 17.880 -6.461 1.00 0.00 H new ATOM 0 HE2 PHE A 15 46.658 17.786 -2.668 1.00 0.00 H new ATOM 0 HZ PHE A 15 46.020 19.002 -4.745 1.00 0.00 H new ATOM 230 N ILE A 16 43.005 11.488 -2.395 1.00 0.00 N ATOM 231 CA ILE A 16 42.298 10.206 -2.419 1.00 0.00 C ATOM 232 C ILE A 16 42.819 9.291 -1.311 1.00 0.00 C ATOM 233 O ILE A 16 43.321 8.197 -1.565 1.00 0.00 O ATOM 234 CB ILE A 16 42.467 9.502 -3.785 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.957 9.469 -4.172 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.680 10.262 -4.867 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.125 8.844 -5.564 1.00 0.00 C ATOM 0 H ILE A 16 43.927 11.455 -1.959 1.00 0.00 H new ATOM 0 HA ILE A 16 41.239 10.408 -2.258 1.00 0.00 H new ATOM 0 HB ILE A 16 42.086 8.484 -3.707 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.365 10.480 -4.167 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.520 8.894 -3.436 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.804 9.760 -5.827 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.623 10.282 -4.602 1.00 0.00 H new ATOM 0 HG23 ILE A 16 42.055 11.283 -4.940 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.182 8.825 -5.829 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.735 7.826 -5.555 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.578 9.436 -6.297 1.00 0.00 H new ATOM 249 N HIS A 17 42.678 9.753 -0.077 1.00 0.00 N ATOM 250 CA HIS A 17 43.123 8.989 1.083 1.00 0.00 C ATOM 251 C HIS A 17 42.532 9.603 2.343 1.00 0.00 C ATOM 252 O HIS A 17 42.549 9.005 3.418 1.00 0.00 O ATOM 253 CB HIS A 17 44.652 9.002 1.167 1.00 0.00 C ATOM 254 CG HIS A 17 45.114 8.015 2.203 1.00 0.00 C ATOM 255 ND1 HIS A 17 45.029 6.645 2.010 1.00 0.00 N ATOM 256 CD2 HIS A 17 45.671 8.184 3.447 1.00 0.00 C ATOM 257 CE1 HIS A 17 45.523 6.048 3.109 1.00 0.00 C ATOM 258 NE2 HIS A 17 45.928 6.940 4.016 1.00 0.00 N ATOM 0 H HIS A 17 42.258 10.655 0.149 1.00 0.00 H new ATOM 0 HA HIS A 17 42.787 7.957 0.986 1.00 0.00 H new ATOM 0 HB2 HIS A 17 45.081 8.752 0.197 1.00 0.00 H new ATOM 0 HB3 HIS A 17 45.003 10.002 1.422 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.878 9.136 3.912 1.00 0.00 H new ATOM 0 HE1 HIS A 17 45.585 4.978 3.242 1.00 0.00 H new ATOM 0 HE2 HIS A 17 46.338 6.750 4.930 1.00 0.00 H new ATOM 266 N GLY A 18 41.995 10.808 2.178 1.00 0.00 N ATOM 267 CA GLY A 18 41.368 11.541 3.264 1.00 0.00 C ATOM 268 C GLY A 18 40.215 12.365 2.735 1.00 0.00 C ATOM 269 O GLY A 18 40.135 13.569 2.975 1.00 0.00 O ATOM 0 H GLY A 18 41.984 11.301 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.010 10.846 4.024 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.099 12.191 3.745 1.00 0.00 H new ATOM 273 N MET A 19 39.339 11.689 1.985 1.00 0.00 N ATOM 274 CA MET A 19 38.165 12.312 1.356 1.00 0.00 C ATOM 275 C MET A 19 37.367 11.240 0.658 1.00 0.00 C ATOM 276 O MET A 19 36.245 10.933 1.040 1.00 0.00 O ATOM 277 CB MET A 19 38.651 13.287 0.366 1.00 0.00 C ATOM 278 CG MET A 19 37.488 14.028 -0.301 1.00 0.00 C ATOM 279 SD MET A 19 38.143 15.289 -1.421 1.00 0.00 S ATOM 280 CE MET A 19 36.591 16.181 -1.692 1.00 0.00 C ATOM 0 H MET A 19 39.423 10.690 1.795 1.00 0.00 H new ATOM 0 HA MET A 19 37.537 12.807 2.097 1.00 0.00 H new ATOM 0 HB2 MET A 19 39.311 14.005 0.853 1.00 0.00 H new ATOM 0 HB3 MET A 19 39.242 12.774 -0.393 1.00 0.00 H new ATOM 0 HG2 MET A 19 36.863 13.325 -0.852 1.00 0.00 H new ATOM 0 HG3 MET A 19 36.855 14.491 0.456 1.00 0.00 H new ATOM 0 HE1 MET A 19 36.766 17.018 -2.368 1.00 0.00 H new ATOM 0 HE2 MET A 19 35.856 15.507 -2.131 1.00 0.00 H new ATOM 0 HE3 MET A 19 36.216 16.556 -0.740 1.00 0.00 H new ATOM 290 N ILE A 20 38.009 10.557 -0.293 1.00 0.00 N ATOM 291 CA ILE A 20 37.359 9.409 -0.892 1.00 0.00 C ATOM 292 C ILE A 20 37.287 8.408 0.256 1.00 0.00 C ATOM 293 O ILE A 20 36.623 7.374 0.201 1.00 0.00 O ATOM 294 CB ILE A 20 38.165 8.843 -2.084 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.932 9.728 -3.320 1.00 0.00 C ATOM 296 CG2 ILE A 20 37.709 7.411 -2.401 1.00 0.00 C ATOM 297 CD1 ILE A 20 38.149 11.206 -2.963 1.00 0.00 C ATOM 0 H ILE A 20 38.941 10.773 -0.648 1.00 0.00 H new ATOM 0 HA ILE A 20 36.382 9.653 -1.310 1.00 0.00 H new ATOM 0 HB ILE A 20 39.223 8.833 -1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.613 9.436 -4.119 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.919 9.582 -3.695 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.284 7.024 -3.242 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.869 6.777 -1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.649 7.415 -2.657 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.981 11.822 -3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.450 11.497 -2.179 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.170 11.349 -2.610 1.00 0.00 H new ATOM 309 N GLN A 21 37.972 8.831 1.336 1.00 0.00 N ATOM 310 CA GLN A 21 38.036 8.140 2.587 1.00 0.00 C ATOM 311 C GLN A 21 37.513 9.083 3.676 1.00 0.00 C ATOM 312 O GLN A 21 37.033 8.601 4.703 1.00 0.00 O ATOM 313 CB GLN A 21 39.479 7.737 2.900 1.00 0.00 C ATOM 314 CG GLN A 21 39.927 6.639 1.932 1.00 0.00 C ATOM 315 CD GLN A 21 41.307 6.127 2.346 1.00 0.00 C ATOM 316 OE1 GLN A 21 41.713 6.289 3.479 1.00 0.00 O ATOM 317 NE2 GLN A 21 42.050 5.508 1.468 1.00 0.00 N ATOM 0 H GLN A 21 38.508 9.699 1.335 1.00 0.00 H new ATOM 0 HA GLN A 21 37.432 7.234 2.543 1.00 0.00 H new ATOM 0 HB2 GLN A 21 40.136 8.602 2.813 1.00 0.00 H new ATOM 0 HB3 GLN A 21 39.553 7.382 3.928 1.00 0.00 H new ATOM 0 HG2 GLN A 21 39.207 5.820 1.936 1.00 0.00 H new ATOM 0 HG3 GLN A 21 39.962 7.028 0.914 1.00 0.00 H new ATOM 0 HE21 GLN A 21 41.709 5.372 0.516 1.00 0.00 H new ATOM 0 HE22 GLN A 21 42.971 5.161 1.734 1.00 0.00 H new ATOM 326 N ASN A 22 37.582 10.447 3.469 1.00 0.00 N ATOM 327 CA ASN A 22 37.064 11.375 4.515 1.00 0.00 C ATOM 328 C ASN A 22 35.866 12.181 4.010 1.00 0.00 C ATOM 329 O ASN A 22 35.589 13.271 4.509 1.00 0.00 O ATOM 330 CB ASN A 22 38.167 12.337 4.995 1.00 0.00 C ATOM 331 CG ASN A 22 37.814 12.894 6.381 1.00 0.00 C ATOM 332 OD1 ASN A 22 36.590 12.792 6.819 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 38.663 13.427 7.068 1.00 0.00 N flip ATOM 0 H ASN A 22 37.968 10.895 2.638 1.00 0.00 H new ATOM 0 HA ASN A 22 36.738 10.759 5.353 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.123 11.815 5.037 1.00 0.00 H new ATOM 0 HB3 ASN A 22 38.282 13.155 4.284 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.620 13.507 6.725 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.418 13.795 7.987 1.00 0.00 H new