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= -6.6! C(o=-6.6!,f=-18!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 37:sc= 0.24 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 18 GLN : amide:sc= -0.364 K(o=-0.36,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 7 16.261 -11.133 1.366 1.00 0.00 N ATOM 105 CA GLY A 7 16.729 -11.846 2.543 1.00 0.00 C ATOM 106 C GLY A 7 17.007 -13.315 2.219 1.00 0.00 C ATOM 107 O GLY A 7 16.105 -14.150 2.279 1.00 0.00 O ATOM 0 HA2 GLY A 7 17.636 -11.375 2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 7 15.982 -11.779 3.334 1.00 0.00 H new ATOM 111 N GLU A 8 18.259 -13.587 1.881 1.00 0.00 N ATOM 112 CA GLU A 8 18.667 -14.941 1.548 1.00 0.00 C ATOM 113 C GLU A 8 19.076 -15.699 2.812 1.00 0.00 C ATOM 114 O GLU A 8 20.015 -15.304 3.501 1.00 0.00 O ATOM 115 CB GLU A 8 19.802 -14.935 0.521 1.00 0.00 C ATOM 116 CG GLU A 8 19.713 -16.152 -0.401 1.00 0.00 C ATOM 117 CD GLU A 8 20.663 -16.007 -1.593 1.00 0.00 C ATOM 118 OE1 GLU A 8 21.841 -15.666 -1.409 1.00 0.00 O ATOM 119 OE2 GLU A 8 20.137 -16.263 -2.743 1.00 0.00 O ATOM 0 H GLU A 8 19.004 -12.892 1.831 1.00 0.00 H new ATOM 0 HA GLU A 8 17.817 -15.455 1.099 1.00 0.00 H new ATOM 0 HB2 GLU A 8 19.756 -14.021 -0.072 1.00 0.00 H new ATOM 0 HB3 GLU A 8 20.763 -14.934 1.036 1.00 0.00 H new ATOM 0 HG2 GLU A 8 19.960 -17.055 0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 8 18.690 -16.268 -0.759 1.00 0.00 H new ATOM 127 N GLN A 9 18.350 -16.775 3.079 1.00 0.00 N ATOM 128 CA GLN A 9 18.625 -17.592 4.249 1.00 0.00 C ATOM 129 C GLN A 9 17.770 -18.860 4.224 1.00 0.00 C ATOM 130 O GLN A 9 16.549 -18.788 4.096 1.00 0.00 O ATOM 131 CB GLN A 9 18.394 -16.800 5.538 1.00 0.00 C ATOM 132 CG GLN A 9 18.103 -17.737 6.712 1.00 0.00 C ATOM 133 CD GLN A 9 19.302 -18.642 7.002 1.00 0.00 C ATOM 134 OE1 GLN A 9 19.315 -19.819 6.682 1.00 0.00 O ATOM 135 NE2 GLN A 9 20.304 -18.029 7.624 1.00 0.00 N ATOM 0 H GLN A 9 17.572 -17.100 2.505 1.00 0.00 H new ATOM 0 HA GLN A 9 19.675 -17.885 4.225 1.00 0.00 H new ATOM 0 HB2 GLN A 9 19.273 -16.195 5.760 1.00 0.00 H new ATOM 0 HB3 GLN A 9 17.560 -16.112 5.402 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.863 -17.151 7.599 1.00 0.00 H new ATOM 0 HG3 GLN A 9 17.228 -18.347 6.487 1.00 0.00 H new ATOM 0 HE21 GLN A 9 20.227 -17.040 7.863 1.00 0.00 H new ATOM 0 HE22 GLN A 9 21.150 -18.547 7.862 1.00 0.00 H new ATOM 144 N ILE A 10 18.446 -19.993 4.348 1.00 0.00 N ATOM 145 CA ILE A 10 17.763 -21.276 4.341 1.00 0.00 C ATOM 146 C ILE A 10 17.773 -21.862 5.754 1.00 0.00 C ATOM 147 O ILE A 10 18.301 -22.951 5.975 1.00 0.00 O ATOM 148 CB ILE A 10 18.373 -22.202 3.287 1.00 0.00 C ATOM 149 CG1 ILE A 10 19.693 -21.636 2.758 1.00 0.00 C ATOM 150 CG2 ILE A 10 17.377 -22.483 2.161 1.00 0.00 C ATOM 151 CD1 ILE A 10 20.282 -22.541 1.674 1.00 0.00 C ATOM 0 H ILE A 10 19.459 -20.049 4.454 1.00 0.00 H new ATOM 0 HA ILE A 10 16.719 -21.150 4.055 1.00 0.00 H new ATOM 0 HB ILE A 10 18.599 -23.157 3.761 1.00 0.00 H new ATOM 0 HG12 ILE A 10 19.528 -20.637 2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 10 20.404 -21.534 3.578 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.836 -23.144 1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.488 -22.961 2.573 1.00 0.00 H new ATOM 0 HG23 ILE A 10 17.096 -21.545 1.681 1.00 0.00 H new ATOM 0 HD11 ILE A 10 21.219 -22.116 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 10 20.468 -23.532 2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.579 -22.621 0.845 1.00 0.00 H new ATOM 163 N ARG A 11 17.183 -21.114 6.675 1.00 0.00 N ATOM 164 CA ARG A 11 17.117 -21.545 8.061 1.00 0.00 C ATOM 165 C ARG A 11 15.852 -22.371 8.300 1.00 0.00 C ATOM 166 O ARG A 11 15.233 -22.273 9.359 1.00 0.00 O ATOM 167 CB ARG A 11 17.123 -20.346 9.012 1.00 0.00 C ATOM 168 CG ARG A 11 15.881 -19.477 8.806 1.00 0.00 C ATOM 169 CD ARG A 11 15.109 -19.305 10.116 1.00 0.00 C ATOM 170 NE ARG A 11 13.834 -18.597 9.863 1.00 0.00 N ATOM 171 CZ ARG A 11 13.721 -17.266 9.760 1.00 0.00 C ATOM 172 NH1 ARG A 11 14.806 -16.490 9.888 1.00 0.00 N ATOM 173 NH2 ARG A 11 12.524 -16.711 9.529 1.00 0.00 N ATOM 0 H ARG A 11 16.746 -20.211 6.488 1.00 0.00 H new ATOM 0 HA ARG A 11 17.997 -22.156 8.260 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.160 -20.696 10.044 1.00 0.00 H new ATOM 0 HB3 ARG A 11 18.020 -19.750 8.846 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.176 -18.500 8.422 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.235 -19.932 8.056 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.911 -20.280 10.562 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.710 -18.744 10.831 1.00 0.00 H new ATOM 0 HE ARG A 11 12.988 -19.158 9.761 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.717 -16.913 10.064 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.720 -15.477 9.810 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.698 -17.302 9.431 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.438 -15.698 9.451 1.00 0.00 H new ATOM 187 N SER A 12 15.504 -23.165 7.299 1.00 0.00 N ATOM 188 CA SER A 12 14.323 -24.008 7.387 1.00 0.00 C ATOM 189 C SER A 12 14.696 -25.372 7.971 1.00 0.00 C ATOM 190 O SER A 12 15.876 -25.688 8.114 1.00 0.00 O ATOM 191 CB SER A 12 13.665 -24.179 6.016 1.00 0.00 C ATOM 192 OG SER A 12 12.243 -24.119 6.095 1.00 0.00 O ATOM 0 H SER A 12 16.019 -23.243 6.422 1.00 0.00 H new ATOM 0 HA SER A 12 13.604 -23.522 8.047 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.024 -23.401 5.342 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.964 -25.135 5.587 1.00 0.00 H new ATOM 0 HG SER A 12 11.861 -24.231 5.200 1.00 0.00 H new ATOM 198 N ILE A 13 13.667 -26.143 8.293 1.00 0.00 N ATOM 199 CA ILE A 13 13.872 -27.465 8.859 1.00 0.00 C ATOM 200 C ILE A 13 14.864 -28.240 7.988 1.00 0.00 C ATOM 201 O ILE A 13 15.986 -28.512 8.411 1.00 0.00 O ATOM 202 CB ILE A 13 12.533 -28.180 9.050 1.00 0.00 C ATOM 203 CG1 ILE A 13 11.654 -27.438 10.059 1.00 0.00 C ATOM 204 CG2 ILE A 13 12.743 -29.644 9.441 1.00 0.00 C ATOM 205 CD1 ILE A 13 10.210 -27.344 9.564 1.00 0.00 C ATOM 0 H ILE A 13 12.690 -25.877 8.173 1.00 0.00 H new ATOM 0 HA ILE A 13 14.311 -27.389 9.854 1.00 0.00 H new ATOM 0 HB ILE A 13 12.005 -28.174 8.097 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.680 -27.955 11.018 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.051 -26.437 10.225 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.775 -30.128 9.570 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.302 -30.154 8.656 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.302 -29.694 10.375 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.607 -26.812 10.300 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.184 -26.806 8.617 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.808 -28.347 9.422 1.00 0.00 H new ATOM 217 N SER A 14 14.413 -28.573 6.788 1.00 0.00 N ATOM 218 CA SER A 14 15.246 -29.311 5.854 1.00 0.00 C ATOM 219 C SER A 14 14.737 -29.107 4.425 1.00 0.00 C ATOM 220 O SER A 14 13.556 -28.834 4.216 1.00 0.00 O ATOM 221 CB SER A 14 15.275 -30.801 6.200 1.00 0.00 C ATOM 222 OG SER A 14 16.399 -31.139 7.009 1.00 0.00 O ATOM 0 H SER A 14 13.481 -28.345 6.441 1.00 0.00 H new ATOM 0 HA SER A 14 16.264 -28.929 5.928 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.357 -31.070 6.724 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.301 -31.386 5.281 1.00 0.00 H new ATOM 0 HG SER A 14 16.578 -30.412 7.641 1.00 0.00 H new ATOM 228 N ASP A 15 15.654 -29.249 3.479 1.00 0.00 N ATOM 229 CA ASP A 15 15.313 -29.084 2.076 1.00 0.00 C ATOM 230 C ASP A 15 15.774 -30.317 1.295 1.00 0.00 C ATOM 231 O ASP A 15 15.960 -30.253 0.081 1.00 0.00 O ATOM 232 CB ASP A 15 16.010 -27.860 1.480 1.00 0.00 C ATOM 233 CG ASP A 15 15.076 -26.718 1.074 1.00 0.00 C ATOM 234 OD1 ASP A 15 14.019 -26.508 1.688 1.00 0.00 O ATOM 235 OD2 ASP A 15 15.476 -26.017 0.068 1.00 0.00 O ATOM 0 H ASP A 15 16.632 -29.476 3.656 1.00 0.00 H new ATOM 0 HA ASP A 15 14.233 -28.955 2.005 1.00 0.00 H new ATOM 0 HB2 ASP A 15 16.729 -27.481 2.206 1.00 0.00 H new ATOM 0 HB3 ASP A 15 16.577 -28.174 0.604 1.00 0.00 H new ATOM 241 N LEU A 16 15.944 -31.410 2.025 1.00 0.00 N ATOM 242 CA LEU A 16 16.379 -32.655 1.416 1.00 0.00 C ATOM 243 C LEU A 16 15.701 -32.817 0.054 1.00 0.00 C ATOM 244 O LEU A 16 16.373 -32.938 -0.968 1.00 0.00 O ATOM 245 CB LEU A 16 16.138 -33.830 2.367 1.00 0.00 C ATOM 246 CG LEU A 16 17.381 -34.415 3.038 1.00 0.00 C ATOM 247 CD1 LEU A 16 18.324 -35.033 2.003 1.00 0.00 C ATOM 248 CD2 LEU A 16 18.085 -33.365 3.900 1.00 0.00 C ATOM 0 H LEU A 16 15.788 -31.459 3.032 1.00 0.00 H new ATOM 0 HA LEU A 16 17.454 -32.635 1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 16 15.448 -33.506 3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.641 -34.625 1.811 1.00 0.00 H new ATOM 0 HG LEU A 16 17.063 -35.217 3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 16 19.200 -35.442 2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.807 -35.831 1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.638 -34.267 1.294 1.00 0.00 H new ATOM 0 HD21 LEU A 16 18.966 -33.807 4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 16 18.388 -32.525 3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 16 17.403 -33.013 4.674 1.00 0.00 H new ATOM 260 N HIS A 17 14.376 -32.813 0.085 1.00 0.00 N ATOM 261 CA HIS A 17 13.599 -32.958 -1.134 1.00 0.00 C ATOM 262 C HIS A 17 12.963 -31.615 -1.500 1.00 0.00 C ATOM 263 O HIS A 17 11.883 -31.576 -2.088 1.00 0.00 O ATOM 264 CB HIS A 17 12.571 -34.082 -0.993 1.00 0.00 C ATOM 265 CG HIS A 17 12.914 -35.330 -1.771 1.00 0.00 C ATOM 266 ND1 HIS A 17 14.164 -35.921 -1.726 1.00 0.00 N ATOM 267 CD2 HIS A 17 12.158 -36.092 -2.613 1.00 0.00 C ATOM 268 CE1 HIS A 17 14.150 -36.990 -2.510 1.00 0.00 C ATOM 269 NE2 HIS A 17 12.906 -37.093 -3.059 1.00 0.00 N ATOM 0 H HIS A 17 13.821 -32.712 0.935 1.00 0.00 H new ATOM 0 HA HIS A 17 14.255 -33.246 -1.955 1.00 0.00 H new ATOM 0 HB2 HIS A 17 12.472 -34.339 0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 17 11.599 -33.715 -1.324 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.125 -35.911 -2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 17 14.978 -37.661 -2.683 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.601 -37.820 -3.706 1.00 0.00 H new ATOM 277 N GLN A 18 13.659 -30.549 -1.136 1.00 0.00 N ATOM 278 CA GLN A 18 13.176 -29.208 -1.418 1.00 0.00 C ATOM 279 C GLN A 18 14.322 -28.324 -1.915 1.00 0.00 C ATOM 280 O GLN A 18 15.470 -28.504 -1.510 1.00 0.00 O ATOM 281 CB GLN A 18 12.506 -28.596 -0.187 1.00 0.00 C ATOM 282 CG GLN A 18 10.989 -28.515 -0.371 1.00 0.00 C ATOM 283 CD GLN A 18 10.558 -27.098 -0.754 1.00 0.00 C ATOM 284 OE1 GLN A 18 11.294 -26.136 -0.607 1.00 0.00 O ATOM 285 NE2 GLN A 18 9.327 -27.022 -1.252 1.00 0.00 N ATOM 0 H GLN A 18 14.554 -30.586 -0.648 1.00 0.00 H new ATOM 0 HA GLN A 18 12.425 -29.272 -2.205 1.00 0.00 H new ATOM 0 HB2 GLN A 18 12.738 -29.196 0.693 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.908 -27.599 -0.008 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.675 -29.216 -1.144 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.491 -28.814 0.551 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.763 -27.866 -1.349 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.947 -26.119 -1.537 1.00 0.00 H new