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= -1.59! C(o=-1.6!,f=-3.2!) USER MOD Single : A 17 HIS : no HD1:sc= -0.228 X(o=-0.23,f=-0.23) USER MOD Single : A 19 MET CE :methyl -179:sc= 0 (180deg=-0.00819) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.0916 K(o=-0.092,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.614 12.121 -1.465 1.00 0.00 N ATOM 120 CA GLY A 8 53.922 12.208 -0.223 1.00 0.00 C ATOM 121 C GLY A 8 52.432 12.005 -0.383 1.00 0.00 C ATOM 122 O GLY A 8 51.695 12.930 -0.715 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.317 11.460 0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.108 13.183 0.227 1.00 0.00 H new ATOM 126 N ALA A 9 52.003 10.766 -0.157 1.00 0.00 N ATOM 127 CA ALA A 9 50.604 10.388 -0.279 1.00 0.00 C ATOM 128 C ALA A 9 50.000 11.005 -1.528 1.00 0.00 C ATOM 129 O ALA A 9 48.879 11.507 -1.492 1.00 0.00 O ATOM 130 CB ALA A 9 49.834 10.831 0.954 1.00 0.00 C ATOM 0 H ALA A 9 52.617 9.999 0.115 1.00 0.00 H new ATOM 0 HA ALA A 9 50.539 9.303 -0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 9 48.788 10.543 0.852 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.257 10.354 1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.904 11.914 1.057 1.00 0.00 H new ATOM 136 N ILE A 10 50.772 10.973 -2.622 1.00 0.00 N ATOM 137 CA ILE A 10 50.346 11.544 -3.905 1.00 0.00 C ATOM 138 C ILE A 10 49.546 12.829 -3.679 1.00 0.00 C ATOM 139 O ILE A 10 50.119 13.908 -3.532 1.00 0.00 O ATOM 140 CB ILE A 10 49.504 10.526 -4.744 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.716 9.599 -3.800 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.425 9.667 -5.629 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.852 8.614 -4.610 1.00 0.00 C ATOM 0 H ILE A 10 51.702 10.554 -2.643 1.00 0.00 H new ATOM 0 HA ILE A 10 51.247 11.778 -4.473 1.00 0.00 H new ATOM 0 HB ILE A 10 48.816 11.087 -5.376 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.407 9.047 -3.162 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.081 10.194 -3.143 1.00 0.00 H new ATOM 0 HG21 ILE A 10 49.824 8.964 -6.206 1.00 0.00 H new ATOM 0 HG22 ILE A 10 50.981 10.312 -6.309 1.00 0.00 H new ATOM 0 HG23 ILE A 10 51.123 9.115 -5.000 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.302 7.966 -3.927 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.148 9.171 -5.228 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.494 8.007 -5.248 1.00 0.00 H new ATOM 155 N HIS A 11 48.227 12.707 -3.646 1.00 0.00 N ATOM 156 CA HIS A 11 47.380 13.865 -3.431 1.00 0.00 C ATOM 157 C HIS A 11 47.802 14.620 -2.175 1.00 0.00 C ATOM 158 O HIS A 11 47.295 15.710 -1.908 1.00 0.00 O ATOM 159 CB HIS A 11 45.921 13.436 -3.305 1.00 0.00 C ATOM 160 CG HIS A 11 45.763 12.531 -2.114 1.00 0.00 C ATOM 161 ND1 HIS A 11 45.970 12.973 -0.817 1.00 0.00 N ATOM 162 CD2 HIS A 11 45.419 11.206 -2.007 1.00 0.00 C ATOM 163 CE1 HIS A 11 45.750 11.932 0.007 1.00 0.00 C ATOM 164 NE2 HIS A 11 45.411 10.830 -0.668 1.00 0.00 N ATOM 0 H HIS A 11 47.726 11.826 -3.764 1.00 0.00 H new ATOM 0 HA HIS A 11 47.488 14.527 -4.290 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.282 14.312 -3.196 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.603 12.920 -4.211 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.189 10.554 -2.837 1.00 0.00 H new ATOM 0 HE1 HIS A 11 45.837 11.981 1.082 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.193 9.911 -0.284 1.00 0.00 H new ATOM 172 N GLY A 12 48.740 14.060 -1.403 1.00 0.00 N ATOM 173 CA GLY A 12 49.189 14.744 -0.206 1.00 0.00 C ATOM 174 C GLY A 12 49.748 16.105 -0.557 1.00 0.00 C ATOM 175 O GLY A 12 50.049 16.919 0.317 1.00 0.00 O ATOM 0 H GLY A 12 49.186 13.161 -1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.359 14.853 0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.951 14.149 0.297 1.00 0.00 H new ATOM 179 N GLY A 13 49.877 16.344 -1.858 1.00 0.00 N ATOM 180 CA GLY A 13 50.389 17.600 -2.359 1.00 0.00 C ATOM 181 C GLY A 13 50.100 17.761 -3.838 1.00 0.00 C ATOM 182 O GLY A 13 50.022 18.880 -4.347 1.00 0.00 O ATOM 0 H GLY A 13 49.629 15.673 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 13 49.939 18.425 -1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.464 17.651 -2.189 1.00 0.00 H new ATOM 186 N ARG A 14 49.933 16.635 -4.529 1.00 0.00 N ATOM 187 CA ARG A 14 49.646 16.666 -5.959 1.00 0.00 C ATOM 188 C ARG A 14 48.256 17.240 -6.206 1.00 0.00 C ATOM 189 O ARG A 14 47.998 17.831 -7.255 1.00 0.00 O ATOM 190 CB ARG A 14 49.746 15.251 -6.545 1.00 0.00 C ATOM 191 CG ARG A 14 49.596 15.287 -8.079 1.00 0.00 C ATOM 192 CD ARG A 14 50.767 16.044 -8.732 1.00 0.00 C ATOM 193 NE ARG A 14 50.966 15.538 -10.122 1.00 0.00 N ATOM 194 CZ ARG A 14 51.561 14.394 -10.325 1.00 0.00 C ATOM 195 NH1 ARG A 14 52.709 14.145 -9.754 1.00 0.00 N ATOM 196 NH2 ARG A 14 51.011 13.500 -11.101 1.00 0.00 N ATOM 0 H ARG A 14 49.991 15.700 -4.126 1.00 0.00 H new ATOM 0 HA ARG A 14 50.379 17.305 -6.451 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.706 14.808 -6.278 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.971 14.617 -6.113 1.00 0.00 H new ATOM 0 HG2 ARG A 14 49.555 14.269 -8.468 1.00 0.00 H new ATOM 0 HG3 ARG A 14 48.655 15.768 -8.344 1.00 0.00 H new ATOM 0 HD2 ARG A 14 50.560 17.114 -8.748 1.00 0.00 H new ATOM 0 HD3 ARG A 14 51.677 15.904 -8.148 1.00 0.00 H new ATOM 0 HE ARG A 14 50.636 16.088 -10.915 1.00 0.00 H new ATOM 0 HH11 ARG A 14 53.140 14.844 -9.150 1.00 0.00 H new ATOM 0 HH12 ARG A 14 53.174 13.251 -9.912 1.00 0.00 H new ATOM 0 HH21 ARG A 14 50.116 13.695 -11.549 1.00 0.00 H new ATOM 0 HH22 ARG A 14 51.476 12.606 -11.259 1.00 0.00 H new ATOM 210 N PHE A 15 47.360 17.067 -5.233 1.00 0.00 N ATOM 211 CA PHE A 15 45.994 17.577 -5.352 1.00 0.00 C ATOM 212 C PHE A 15 45.976 18.971 -5.979 1.00 0.00 C ATOM 213 O PHE A 15 45.167 19.252 -6.863 1.00 0.00 O ATOM 214 CB PHE A 15 45.340 17.637 -3.971 1.00 0.00 C ATOM 215 CG PHE A 15 43.886 18.017 -4.117 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.900 17.012 -4.221 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.513 19.378 -4.150 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.541 17.367 -4.359 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.154 19.734 -4.287 1.00 0.00 C ATOM 220 CZ PHE A 15 41.167 18.729 -4.392 1.00 0.00 C ATOM 0 H PHE A 15 47.555 16.580 -4.358 1.00 0.00 H new ATOM 0 HA PHE A 15 45.437 16.899 -5.999 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.426 16.671 -3.474 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.856 18.365 -3.344 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.186 15.971 -4.195 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.267 20.147 -4.070 1.00 0.00 H new ATOM 0 HE1 PHE A 15 40.787 16.598 -4.439 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.869 20.775 -4.312 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.127 19.002 -4.497 1.00 0.00 H new ATOM 230 N ILE A 16 46.873 19.842 -5.516 1.00 0.00 N ATOM 231 CA ILE A 16 46.947 21.206 -6.040 1.00 0.00 C ATOM 232 C ILE A 16 47.745 21.237 -7.344 1.00 0.00 C ATOM 233 O ILE A 16 47.160 21.293 -8.427 1.00 0.00 O ATOM 234 CB ILE A 16 47.596 22.162 -5.017 1.00 0.00 C ATOM 235 CG1 ILE A 16 46.963 21.920 -3.638 1.00 0.00 C ATOM 236 CG2 ILE A 16 47.353 23.615 -5.448 1.00 0.00 C ATOM 237 CD1 ILE A 16 47.575 22.865 -2.597 1.00 0.00 C ATOM 0 H ILE A 16 47.553 19.630 -4.786 1.00 0.00 H new ATOM 0 HA ILE A 16 45.928 21.540 -6.232 1.00 0.00 H new ATOM 0 HB ILE A 16 48.669 21.978 -4.967 1.00 0.00 H new ATOM 0 HG12 ILE A 16 45.886 22.077 -3.692 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.119 20.885 -3.335 1.00 0.00 H new ATOM 0 HG21 ILE A 16 47.811 24.290 -4.726 1.00 0.00 H new ATOM 0 HG22 ILE A 16 47.794 23.782 -6.431 1.00 0.00 H new ATOM 0 HG23 ILE A 16 46.281 23.806 -5.494 1.00 0.00 H new ATOM 0 HD11 ILE A 16 47.117 22.682 -1.625 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.648 22.688 -2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 16 47.396 23.898 -2.894 1.00 0.00 H new ATOM 249 N HIS A 17 49.077 21.198 -7.253 1.00 0.00 N ATOM 250 CA HIS A 17 49.904 21.222 -8.457 1.00 0.00 C ATOM 251 C HIS A 17 51.310 20.727 -8.146 1.00 0.00 C ATOM 252 O HIS A 17 52.286 21.447 -8.344 1.00 0.00 O ATOM 253 CB HIS A 17 49.974 22.646 -9.013 1.00 0.00 C ATOM 254 CG HIS A 17 50.643 22.629 -10.360 1.00 0.00 C ATOM 255 ND1 HIS A 17 51.745 23.418 -10.649 1.00 0.00 N ATOM 256 CD2 HIS A 17 50.374 21.926 -11.509 1.00 0.00 C ATOM 257 CE1 HIS A 17 52.096 23.173 -11.924 1.00 0.00 C ATOM 258 NE2 HIS A 17 51.294 22.270 -12.495 1.00 0.00 N ATOM 0 H HIS A 17 49.595 21.151 -6.376 1.00 0.00 H new ATOM 0 HA HIS A 17 49.454 20.564 -9.200 1.00 0.00 H new ATOM 0 HB2 HIS A 17 48.971 23.063 -9.099 1.00 0.00 H new ATOM 0 HB3 HIS A 17 50.528 23.288 -8.328 1.00 0.00 H new ATOM 0 HD2 HIS A 17 49.571 21.214 -11.629 1.00 0.00 H new ATOM 0 HE1 HIS A 17 52.926 23.649 -12.426 1.00 0.00 H new ATOM 0 HE2 HIS A 17 51.345 21.910 -13.448 1.00 0.00 H new ATOM 266 N GLY A 18 51.405 19.497 -7.649 1.00 0.00 N ATOM 267 CA GLY A 18 52.693 18.934 -7.309 1.00 0.00 C ATOM 268 C GLY A 18 53.275 19.616 -6.112 1.00 0.00 C ATOM 269 O GLY A 18 54.319 20.243 -6.171 1.00 0.00 O ATOM 0 H GLY A 18 50.610 18.882 -7.477 1.00 0.00 H new ATOM 0 HA2 GLY A 18 52.587 17.868 -7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 18 53.373 19.034 -8.155 1.00 0.00 H new ATOM 273 N MET A 19 52.580 19.486 -5.018 1.00 0.00 N ATOM 274 CA MET A 19 53.007 20.078 -3.768 1.00 0.00 C ATOM 275 C MET A 19 53.623 21.427 -3.918 1.00 0.00 C ATOM 276 O MET A 19 54.392 21.852 -3.054 1.00 0.00 O ATOM 277 CB MET A 19 53.954 19.111 -3.026 1.00 0.00 C ATOM 278 CG MET A 19 53.898 19.344 -1.507 1.00 0.00 C ATOM 279 SD MET A 19 54.940 18.121 -0.669 1.00 0.00 S ATOM 280 CE MET A 19 53.701 16.809 -0.519 1.00 0.00 C ATOM 0 H MET A 19 51.702 18.969 -4.960 1.00 0.00 H new ATOM 0 HA MET A 19 52.107 20.238 -3.174 1.00 0.00 H new ATOM 0 HB2 MET A 19 53.677 18.081 -3.250 1.00 0.00 H new ATOM 0 HB3 MET A 19 54.975 19.251 -3.382 1.00 0.00 H new ATOM 0 HG2 MET A 19 54.239 20.352 -1.270 1.00 0.00 H new ATOM 0 HG3 MET A 19 52.870 19.265 -1.154 1.00 0.00 H new ATOM 0 HE1 MET A 19 54.138 15.953 -0.005 1.00 0.00 H new ATOM 0 HE2 MET A 19 52.848 17.178 0.051 1.00 0.00 H new ATOM 0 HE3 MET A 19 53.370 16.506 -1.512 1.00 0.00 H new ATOM 290 N ILE A 20 53.354 22.083 -5.042 1.00 0.00 N ATOM 291 CA ILE A 20 53.996 23.355 -5.309 1.00 0.00 C ATOM 292 C ILE A 20 55.505 23.089 -5.263 1.00 0.00 C ATOM 293 O ILE A 20 56.323 23.952 -5.581 1.00 0.00 O ATOM 294 CB ILE A 20 53.608 24.446 -4.274 1.00 0.00 C ATOM 295 CG1 ILE A 20 52.155 24.880 -4.517 1.00 0.00 C ATOM 296 CG2 ILE A 20 54.533 25.667 -4.417 1.00 0.00 C ATOM 297 CD1 ILE A 20 51.207 23.682 -4.351 1.00 0.00 C ATOM 0 H ILE A 20 52.710 21.761 -5.765 1.00 0.00 H new ATOM 0 HA ILE A 20 53.675 23.738 -6.278 1.00 0.00 H new ATOM 0 HB ILE A 20 53.712 24.037 -3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 20 51.882 25.669 -3.816 1.00 0.00 H new ATOM 0 HG13 ILE A 20 52.055 25.296 -5.520 1.00 0.00 H new ATOM 0 HG21 ILE A 20 54.251 26.425 -3.686 1.00 0.00 H new ATOM 0 HG22 ILE A 20 55.566 25.363 -4.245 1.00 0.00 H new ATOM 0 HG23 ILE A 20 54.439 26.079 -5.422 1.00 0.00 H new ATOM 0 HD11 ILE A 20 50.180 24.004 -4.526 1.00 0.00 H new ATOM 0 HD12 ILE A 20 51.472 22.906 -5.069 1.00 0.00 H new ATOM 0 HD13 ILE A 20 51.296 23.285 -3.340 1.00 0.00 H new ATOM 309 N GLN A 21 55.849 21.847 -4.844 1.00 0.00 N ATOM 310 CA GLN A 21 57.249 21.420 -4.726 1.00 0.00 C ATOM 311 C GLN A 21 57.530 20.227 -5.636 1.00 0.00 C ATOM 312 O GLN A 21 58.616 20.129 -6.205 1.00 0.00 O ATOM 313 CB GLN A 21 57.565 21.049 -3.269 1.00 0.00 C ATOM 314 CG GLN A 21 59.084 20.996 -3.064 1.00 0.00 C ATOM 315 CD GLN A 21 59.389 20.606 -1.617 1.00 0.00 C ATOM 316 OE1 GLN A 21 59.180 19.475 -1.223 1.00 0.00 O ATOM 317 NE2 GLN A 21 59.877 21.499 -0.802 1.00 0.00 N ATOM 0 H GLN A 21 55.171 21.130 -4.584 1.00 0.00 H new ATOM 0 HA GLN A 21 57.887 22.249 -5.034 1.00 0.00 H new ATOM 0 HB2 GLN A 21 57.123 21.782 -2.594 1.00 0.00 H new ATOM 0 HB3 GLN A 21 57.122 20.083 -3.026 1.00 0.00 H new ATOM 0 HG2 GLN A 21 59.529 20.274 -3.748 1.00 0.00 H new ATOM 0 HG3 GLN A 21 59.527 21.966 -3.292 1.00 0.00 H new ATOM 0 HE21 GLN A 21 60.053 22.448 -1.131 1.00 0.00 H new ATOM 0 HE22 GLN A 21 60.083 21.248 0.165 1.00 0.00 H new ATOM 326 N ASN A 22 56.546 19.334 -5.814 1.00 0.00 N ATOM 327 CA ASN A 22 56.739 18.204 -6.701 1.00 0.00 C ATOM 328 C ASN A 22 56.473 18.702 -8.101 1.00 0.00 C ATOM 329 O ASN A 22 57.064 18.235 -9.074 1.00 0.00 O ATOM 330 CB ASN A 22 55.778 17.066 -6.349 1.00 0.00 C ATOM 331 CG ASN A 22 56.175 16.463 -5.000 1.00 0.00 C ATOM 332 OD1 ASN A 22 56.285 17.168 -4.016 1.00 0.00 O ATOM 333 ND2 ASN A 22 56.397 15.180 -4.911 1.00 0.00 N ATOM 0 H ASN A 22 55.633 19.379 -5.362 1.00 0.00 H new ATOM 0 HA ASN A 22 57.751 17.809 -6.609 1.00 0.00 H new ATOM 0 HB2 ASN A 22 54.755 17.440 -6.306 1.00 0.00 H new ATOM 0 HB3 ASN A 22 55.805 16.300 -7.124 1.00 0.00 H new ATOM 0 HD21 ASN A 22 56.663 14.769 -4.016 1.00 0.00 H new ATOM 0 HD22 ASN A 22 56.305 14.588 -5.736 1.00 0.00 H new