USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 9 GLN : amide:sc= -0.768 K(o=-0.77,f=-1.5) USER MOD Single : A 12 SER OG : rot 50:sc= 0.274 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.268 K(o=-0.27,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 7 -2.626 -14.115 -12.927 1.00 0.00 N ATOM 105 CA GLY A 7 -2.012 -15.056 -13.849 1.00 0.00 C ATOM 106 C GLY A 7 -1.291 -16.173 -13.092 1.00 0.00 C ATOM 107 O GLY A 7 -0.118 -16.037 -12.746 1.00 0.00 O ATOM 0 HA2 GLY A 7 -2.775 -15.485 -14.498 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.305 -14.532 -14.492 1.00 0.00 H new ATOM 111 N GLU A 8 -2.021 -17.253 -12.857 1.00 0.00 N ATOM 112 CA GLU A 8 -1.466 -18.393 -12.148 1.00 0.00 C ATOM 113 C GLU A 8 -1.198 -19.544 -13.120 1.00 0.00 C ATOM 114 O GLU A 8 -1.974 -19.771 -14.048 1.00 0.00 O ATOM 115 CB GLU A 8 -2.391 -18.837 -11.013 1.00 0.00 C ATOM 116 CG GLU A 8 -1.594 -19.471 -9.872 1.00 0.00 C ATOM 117 CD GLU A 8 -1.139 -18.411 -8.867 1.00 0.00 C ATOM 118 OE1 GLU A 8 0.028 -17.991 -8.894 1.00 0.00 O ATOM 119 OE2 GLU A 8 -2.046 -18.021 -8.036 1.00 0.00 O ATOM 0 H GLU A 8 -2.993 -17.363 -13.145 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.518 -18.092 -11.702 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.950 -17.980 -10.638 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.121 -19.552 -11.393 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.207 -20.218 -9.367 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.725 -19.992 -10.275 1.00 0.00 H new ATOM 127 N GLN A 9 -0.099 -20.241 -12.873 1.00 0.00 N ATOM 128 CA GLN A 9 0.280 -21.363 -13.715 1.00 0.00 C ATOM 129 C GLN A 9 1.472 -22.105 -13.106 1.00 0.00 C ATOM 130 O GLN A 9 2.508 -21.501 -12.829 1.00 0.00 O ATOM 131 CB GLN A 9 0.593 -20.900 -15.139 1.00 0.00 C ATOM 132 CG GLN A 9 1.616 -21.823 -15.805 1.00 0.00 C ATOM 133 CD GLN A 9 1.427 -21.846 -17.323 1.00 0.00 C ATOM 134 OE1 GLN A 9 1.027 -22.839 -17.909 1.00 0.00 O ATOM 135 NE2 GLN A 9 1.735 -20.701 -17.924 1.00 0.00 N ATOM 0 H GLN A 9 0.541 -20.051 -12.102 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.563 -22.051 -13.769 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.324 -20.882 -15.729 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.978 -19.881 -15.117 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.625 -21.487 -15.566 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.514 -22.833 -15.407 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.064 -19.908 -17.373 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.642 -20.615 -18.936 1.00 0.00 H new ATOM 144 N ILE A 10 1.286 -23.403 -12.916 1.00 0.00 N ATOM 145 CA ILE A 10 2.333 -24.233 -12.344 1.00 0.00 C ATOM 146 C ILE A 10 2.913 -25.136 -13.434 1.00 0.00 C ATOM 147 O ILE A 10 2.938 -26.357 -13.286 1.00 0.00 O ATOM 148 CB ILE A 10 1.807 -24.998 -11.128 1.00 0.00 C ATOM 149 CG1 ILE A 10 0.279 -24.945 -11.066 1.00 0.00 C ATOM 150 CG2 ILE A 10 2.450 -24.485 -9.838 1.00 0.00 C ATOM 151 CD1 ILE A 10 -0.249 -25.733 -9.866 1.00 0.00 C ATOM 0 H ILE A 10 0.426 -23.900 -13.148 1.00 0.00 H new ATOM 0 HA ILE A 10 3.150 -23.614 -11.973 1.00 0.00 H new ATOM 0 HB ILE A 10 2.089 -26.045 -11.235 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.050 -23.908 -10.998 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.140 -25.352 -11.986 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.059 -25.045 -8.989 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.531 -24.616 -9.893 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.219 -23.427 -9.712 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.337 -25.679 -9.846 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.061 -26.775 -9.950 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.153 -25.308 -8.946 1.00 0.00 H new ATOM 163 N ARG A 11 3.366 -24.501 -14.505 1.00 0.00 N ATOM 164 CA ARG A 11 3.945 -25.232 -15.620 1.00 0.00 C ATOM 165 C ARG A 11 5.444 -25.440 -15.397 1.00 0.00 C ATOM 166 O ARG A 11 6.231 -25.376 -16.340 1.00 0.00 O ATOM 167 CB ARG A 11 3.732 -24.485 -16.938 1.00 0.00 C ATOM 168 CG ARG A 11 4.138 -25.352 -18.131 1.00 0.00 C ATOM 169 CD ARG A 11 5.308 -24.725 -18.892 1.00 0.00 C ATOM 170 NE ARG A 11 5.103 -24.874 -20.350 1.00 0.00 N ATOM 171 CZ ARG A 11 5.728 -24.136 -21.276 1.00 0.00 C ATOM 172 NH1 ARG A 11 6.603 -23.192 -20.902 1.00 0.00 N ATOM 173 NH2 ARG A 11 5.479 -24.341 -22.577 1.00 0.00 N ATOM 0 H ARG A 11 3.344 -23.488 -14.625 1.00 0.00 H new ATOM 0 HA ARG A 11 3.445 -26.199 -15.678 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.685 -24.198 -17.032 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.316 -23.565 -16.937 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.417 -26.347 -17.784 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.288 -25.475 -18.802 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.395 -23.669 -18.635 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.242 -25.203 -18.597 1.00 0.00 H new ATOM 0 HE ARG A 11 4.444 -25.584 -20.670 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.793 -23.036 -19.912 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.079 -22.630 -21.607 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.813 -25.059 -22.862 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.955 -23.779 -23.282 1.00 0.00 H new ATOM 187 N SER A 12 5.795 -25.686 -14.143 1.00 0.00 N ATOM 188 CA SER A 12 7.186 -25.904 -13.784 1.00 0.00 C ATOM 189 C SER A 12 7.513 -27.397 -13.843 1.00 0.00 C ATOM 190 O SER A 12 7.508 -28.079 -12.819 1.00 0.00 O ATOM 191 CB SER A 12 7.489 -25.349 -12.391 1.00 0.00 C ATOM 192 OG SER A 12 6.563 -25.821 -11.415 1.00 0.00 O ATOM 0 H SER A 12 5.140 -25.739 -13.363 1.00 0.00 H new ATOM 0 HA SER A 12 7.812 -25.372 -14.501 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.500 -25.634 -12.099 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.461 -24.260 -12.421 1.00 0.00 H new ATOM 0 HG SER A 12 6.489 -26.796 -11.479 1.00 0.00 H new ATOM 198 N ILE A 13 7.790 -27.862 -15.052 1.00 0.00 N ATOM 199 CA ILE A 13 8.120 -29.263 -15.258 1.00 0.00 C ATOM 200 C ILE A 13 9.582 -29.380 -15.692 1.00 0.00 C ATOM 201 O ILE A 13 10.147 -28.437 -16.245 1.00 0.00 O ATOM 202 CB ILE A 13 7.134 -29.906 -16.236 1.00 0.00 C ATOM 203 CG1 ILE A 13 7.229 -31.433 -16.185 1.00 0.00 C ATOM 204 CG2 ILE A 13 7.337 -29.366 -17.653 1.00 0.00 C ATOM 205 CD1 ILE A 13 5.838 -32.069 -16.202 1.00 0.00 C ATOM 0 H ILE A 13 7.793 -27.294 -15.899 1.00 0.00 H new ATOM 0 HA ILE A 13 8.019 -29.820 -14.326 1.00 0.00 H new ATOM 0 HB ILE A 13 6.123 -29.636 -15.930 1.00 0.00 H new ATOM 0 HG12 ILE A 13 7.808 -31.794 -17.035 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.761 -31.738 -15.284 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.624 -29.839 -18.328 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.180 -28.287 -17.657 1.00 0.00 H new ATOM 0 HG23 ILE A 13 8.352 -29.586 -17.984 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.934 -33.154 -16.165 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.270 -31.725 -15.338 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.318 -31.782 -17.116 1.00 0.00 H new ATOM 217 N SER A 14 10.154 -30.545 -15.426 1.00 0.00 N ATOM 218 CA SER A 14 11.540 -30.797 -15.782 1.00 0.00 C ATOM 219 C SER A 14 12.454 -29.802 -15.064 1.00 0.00 C ATOM 220 O SER A 14 12.616 -28.668 -15.512 1.00 0.00 O ATOM 221 CB SER A 14 11.744 -30.710 -17.295 1.00 0.00 C ATOM 222 OG SER A 14 13.116 -30.845 -17.658 1.00 0.00 O ATOM 0 H SER A 14 9.683 -31.325 -14.968 1.00 0.00 H new ATOM 0 HA SER A 14 11.796 -31.808 -15.466 1.00 0.00 H new ATOM 0 HB2 SER A 14 11.161 -31.490 -17.785 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.366 -29.754 -17.657 1.00 0.00 H new ATOM 0 HG SER A 14 13.204 -30.785 -18.632 1.00 0.00 H new ATOM 228 N ASP A 15 13.028 -30.263 -13.962 1.00 0.00 N ATOM 229 CA ASP A 15 13.922 -29.427 -13.179 1.00 0.00 C ATOM 230 C ASP A 15 15.363 -29.666 -13.631 1.00 0.00 C ATOM 231 O ASP A 15 16.305 -29.391 -12.888 1.00 0.00 O ATOM 232 CB ASP A 15 13.831 -29.768 -11.690 1.00 0.00 C ATOM 233 CG ASP A 15 13.222 -28.674 -10.812 1.00 0.00 C ATOM 234 OD1 ASP A 15 13.858 -28.188 -9.864 1.00 0.00 O ATOM 235 OD2 ASP A 15 12.026 -28.315 -11.138 1.00 0.00 O ATOM 0 H ASP A 15 12.891 -31.204 -13.593 1.00 0.00 H new ATOM 0 HA ASP A 15 13.631 -28.388 -13.330 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.239 -30.676 -11.576 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.832 -29.993 -11.322 1.00 0.00 H new ATOM 241 N LEU A 16 15.492 -30.175 -14.848 1.00 0.00 N ATOM 242 CA LEU A 16 16.803 -30.453 -15.408 1.00 0.00 C ATOM 243 C LEU A 16 17.772 -29.339 -15.006 1.00 0.00 C ATOM 244 O LEU A 16 18.798 -29.601 -14.380 1.00 0.00 O ATOM 245 CB LEU A 16 16.705 -30.667 -16.920 1.00 0.00 C ATOM 246 CG LEU A 16 17.009 -32.081 -17.419 1.00 0.00 C ATOM 247 CD1 LEU A 16 16.124 -32.444 -18.613 1.00 0.00 C ATOM 248 CD2 LEU A 16 18.497 -32.241 -17.739 1.00 0.00 C ATOM 0 H LEU A 16 14.709 -30.402 -15.462 1.00 0.00 H new ATOM 0 HA LEU A 16 17.201 -31.383 -15.002 1.00 0.00 H new ATOM 0 HB2 LEU A 16 15.698 -30.399 -17.240 1.00 0.00 H new ATOM 0 HB3 LEU A 16 17.390 -29.975 -17.410 1.00 0.00 H new ATOM 0 HG LEU A 16 16.774 -32.783 -16.619 1.00 0.00 H new ATOM 0 HD11 LEU A 16 16.361 -33.454 -18.948 1.00 0.00 H new ATOM 0 HD12 LEU A 16 15.076 -32.396 -18.317 1.00 0.00 H new ATOM 0 HD13 LEU A 16 16.304 -31.741 -19.426 1.00 0.00 H new ATOM 0 HD21 LEU A 16 18.686 -33.255 -18.092 1.00 0.00 H new ATOM 0 HD22 LEU A 16 18.781 -31.528 -18.513 1.00 0.00 H new ATOM 0 HD23 LEU A 16 19.085 -32.054 -16.840 1.00 0.00 H new ATOM 260 N HIS A 17 17.412 -28.121 -15.382 1.00 0.00 N ATOM 261 CA HIS A 17 18.237 -26.967 -15.069 1.00 0.00 C ATOM 262 C HIS A 17 17.566 -26.140 -13.970 1.00 0.00 C ATOM 263 O HIS A 17 17.721 -24.921 -13.924 1.00 0.00 O ATOM 264 CB HIS A 17 18.531 -26.151 -16.329 1.00 0.00 C ATOM 265 CG HIS A 17 19.950 -26.282 -16.828 1.00 0.00 C ATOM 266 ND1 HIS A 17 20.323 -27.199 -17.795 1.00 0.00 N ATOM 267 CD2 HIS A 17 21.082 -25.602 -16.485 1.00 0.00 C ATOM 268 CE1 HIS A 17 21.623 -27.069 -18.016 1.00 0.00 C ATOM 269 NE2 HIS A 17 22.091 -26.079 -17.202 1.00 0.00 N ATOM 0 H HIS A 17 16.560 -27.908 -15.901 1.00 0.00 H new ATOM 0 HA HIS A 17 19.203 -27.299 -14.688 1.00 0.00 H new ATOM 0 HB2 HIS A 17 17.848 -26.463 -17.119 1.00 0.00 H new ATOM 0 HB3 HIS A 17 18.324 -25.100 -16.126 1.00 0.00 H new ATOM 0 HD2 HIS A 17 21.146 -24.810 -15.754 1.00 0.00 H new ATOM 0 HE1 HIS A 17 22.209 -27.645 -18.717 1.00 0.00 H new ATOM 0 HE2 HIS A 17 23.058 -25.758 -17.153 1.00 0.00 H new ATOM 277 N GLN A 18 16.834 -26.837 -13.113 1.00 0.00 N ATOM 278 CA GLN A 18 16.139 -26.182 -12.018 1.00 0.00 C ATOM 279 C GLN A 18 16.276 -27.005 -10.735 1.00 0.00 C ATOM 280 O GLN A 18 16.901 -28.064 -10.737 1.00 0.00 O ATOM 281 CB GLN A 18 14.667 -25.949 -12.364 1.00 0.00 C ATOM 282 CG GLN A 18 14.245 -24.517 -12.029 1.00 0.00 C ATOM 283 CD GLN A 18 13.718 -23.795 -13.272 1.00 0.00 C ATOM 284 OE1 GLN A 18 14.038 -24.133 -14.400 1.00 0.00 O ATOM 285 NE2 GLN A 18 12.895 -22.786 -13.003 1.00 0.00 N ATOM 0 H GLN A 18 16.707 -27.848 -13.155 1.00 0.00 H new ATOM 0 HA GLN A 18 16.598 -25.207 -11.853 1.00 0.00 H new ATOM 0 HB2 GLN A 18 14.504 -26.141 -13.424 1.00 0.00 H new ATOM 0 HB3 GLN A 18 14.044 -26.654 -11.813 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.474 -24.532 -11.259 1.00 0.00 H new ATOM 0 HG3 GLN A 18 15.094 -23.970 -11.619 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.669 -22.556 -12.035 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.490 -22.242 -13.764 1.00 0.00 H new