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= -0.559 K(o=-0.56,f=-1.1) USER MOD Single : A 12 SER OG : rot 180:sc= 0 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=-0.083) USER MOD Single : A 18 GLN : amide:sc= -0.0119 K(o=-0.012,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 7 9.168 6.473 -12.690 1.00 0.00 N ATOM 105 CA GLY A 7 8.635 7.615 -13.412 1.00 0.00 C ATOM 106 C GLY A 7 9.543 8.836 -13.255 1.00 0.00 C ATOM 107 O GLY A 7 9.316 9.675 -12.384 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.533 7.367 -14.468 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.637 7.850 -13.042 1.00 0.00 H new ATOM 111 N GLU A 8 10.553 8.897 -14.110 1.00 0.00 N ATOM 112 CA GLU A 8 11.496 10.001 -14.077 1.00 0.00 C ATOM 113 C GLU A 8 10.989 11.160 -14.939 1.00 0.00 C ATOM 114 O GLU A 8 10.340 10.940 -15.960 1.00 0.00 O ATOM 115 CB GLU A 8 12.886 9.549 -14.530 1.00 0.00 C ATOM 116 CG GLU A 8 13.960 10.541 -14.079 1.00 0.00 C ATOM 117 CD GLU A 8 14.832 9.941 -12.975 1.00 0.00 C ATOM 118 OE1 GLU A 8 15.652 9.051 -13.248 1.00 0.00 O ATOM 119 OE2 GLU A 8 14.636 10.430 -11.798 1.00 0.00 O ATOM 0 H GLU A 8 10.739 8.199 -14.830 1.00 0.00 H new ATOM 0 HA GLU A 8 11.580 10.349 -13.048 1.00 0.00 H new ATOM 0 HB2 GLU A 8 13.103 8.562 -14.121 1.00 0.00 H new ATOM 0 HB3 GLU A 8 12.906 9.455 -15.616 1.00 0.00 H new ATOM 0 HG2 GLU A 8 14.583 10.819 -14.929 1.00 0.00 H new ATOM 0 HG3 GLU A 8 13.488 11.455 -13.718 1.00 0.00 H new ATOM 127 N GLN A 9 11.304 12.368 -14.495 1.00 0.00 N ATOM 128 CA GLN A 9 10.888 13.561 -15.212 1.00 0.00 C ATOM 129 C GLN A 9 11.538 14.802 -14.599 1.00 0.00 C ATOM 130 O GLN A 9 11.412 15.046 -13.400 1.00 0.00 O ATOM 131 CB GLN A 9 9.363 13.689 -15.225 1.00 0.00 C ATOM 132 CG GLN A 9 8.938 15.157 -15.303 1.00 0.00 C ATOM 133 CD GLN A 9 7.531 15.289 -15.889 1.00 0.00 C ATOM 134 OE1 GLN A 9 7.337 15.726 -17.012 1.00 0.00 O ATOM 135 NE2 GLN A 9 6.563 14.888 -15.069 1.00 0.00 N ATOM 0 H GLN A 9 11.843 12.546 -13.647 1.00 0.00 H new ATOM 0 HA GLN A 9 11.221 13.475 -16.246 1.00 0.00 H new ATOM 0 HB2 GLN A 9 8.956 13.143 -16.076 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.948 13.234 -14.326 1.00 0.00 H new ATOM 0 HG2 GLN A 9 8.965 15.601 -14.308 1.00 0.00 H new ATOM 0 HG3 GLN A 9 9.646 15.712 -15.918 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.795 14.532 -14.142 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.589 14.936 -15.368 1.00 0.00 H new ATOM 144 N ILE A 10 12.219 15.556 -15.450 1.00 0.00 N ATOM 145 CA ILE A 10 12.890 16.766 -15.007 1.00 0.00 C ATOM 146 C ILE A 10 12.134 17.986 -15.539 1.00 0.00 C ATOM 147 O ILE A 10 12.717 18.837 -16.210 1.00 0.00 O ATOM 148 CB ILE A 10 14.367 16.737 -15.403 1.00 0.00 C ATOM 149 CG1 ILE A 10 14.637 15.635 -16.430 1.00 0.00 C ATOM 150 CG2 ILE A 10 15.263 16.604 -14.170 1.00 0.00 C ATOM 151 CD1 ILE A 10 16.111 15.619 -16.841 1.00 0.00 C ATOM 0 H ILE A 10 12.320 15.352 -16.444 1.00 0.00 H new ATOM 0 HA ILE A 10 12.878 16.831 -13.919 1.00 0.00 H new ATOM 0 HB ILE A 10 14.613 17.687 -15.878 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.362 14.667 -16.011 1.00 0.00 H new ATOM 0 HG13 ILE A 10 14.012 15.791 -17.309 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.308 16.586 -14.480 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.096 17.452 -13.506 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.024 15.679 -13.645 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.276 14.827 -17.571 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.376 16.580 -17.281 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.732 15.439 -15.963 1.00 0.00 H new ATOM 163 N ARG A 11 10.849 18.032 -15.220 1.00 0.00 N ATOM 164 CA ARG A 11 10.008 19.133 -15.658 1.00 0.00 C ATOM 165 C ARG A 11 10.061 20.277 -14.643 1.00 0.00 C ATOM 166 O ARG A 11 9.053 20.934 -14.389 1.00 0.00 O ATOM 167 CB ARG A 11 8.557 18.682 -15.832 1.00 0.00 C ATOM 168 CG ARG A 11 7.759 19.703 -16.646 1.00 0.00 C ATOM 169 CD ARG A 11 6.830 20.518 -15.744 1.00 0.00 C ATOM 170 NE ARG A 11 5.423 20.324 -16.161 1.00 0.00 N ATOM 171 CZ ARG A 11 4.365 20.666 -15.413 1.00 0.00 C ATOM 172 NH1 ARG A 11 4.547 21.220 -14.207 1.00 0.00 N ATOM 173 NH2 ARG A 11 3.124 20.453 -15.872 1.00 0.00 N ATOM 0 H ARG A 11 10.370 17.324 -14.663 1.00 0.00 H new ATOM 0 HA ARG A 11 10.387 19.478 -16.620 1.00 0.00 H new ATOM 0 HB2 ARG A 11 8.531 17.713 -16.331 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.094 18.549 -14.854 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.443 20.372 -17.168 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.173 19.188 -17.407 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.956 20.211 -14.706 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.092 21.575 -15.798 1.00 0.00 H new ATOM 0 HE ARG A 11 5.248 19.904 -17.074 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.491 21.382 -13.857 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.741 21.480 -13.638 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.985 20.031 -16.790 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.318 20.713 -15.303 1.00 0.00 H new ATOM 187 N SER A 12 11.248 20.481 -14.091 1.00 0.00 N ATOM 188 CA SER A 12 11.446 21.534 -13.110 1.00 0.00 C ATOM 189 C SER A 12 12.746 22.285 -13.403 1.00 0.00 C ATOM 190 O SER A 12 13.746 21.677 -13.782 1.00 0.00 O ATOM 191 CB SER A 12 11.469 20.967 -11.689 1.00 0.00 C ATOM 192 OG SER A 12 11.026 21.919 -10.726 1.00 0.00 O ATOM 0 H SER A 12 12.082 19.935 -14.305 1.00 0.00 H new ATOM 0 HA SER A 12 10.609 22.228 -13.181 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.835 20.082 -11.642 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.482 20.647 -11.443 1.00 0.00 H new ATOM 0 HG SER A 12 11.054 21.518 -9.832 1.00 0.00 H new ATOM 198 N ILE A 13 12.691 23.596 -13.216 1.00 0.00 N ATOM 199 CA ILE A 13 13.852 24.436 -13.456 1.00 0.00 C ATOM 200 C ILE A 13 14.613 24.633 -12.143 1.00 0.00 C ATOM 201 O ILE A 13 14.470 25.665 -11.488 1.00 0.00 O ATOM 202 CB ILE A 13 13.436 25.745 -14.129 1.00 0.00 C ATOM 203 CG1 ILE A 13 12.514 26.560 -13.219 1.00 0.00 C ATOM 204 CG2 ILE A 13 12.805 25.482 -15.497 1.00 0.00 C ATOM 205 CD1 ILE A 13 13.197 27.850 -12.759 1.00 0.00 C ATOM 0 H ILE A 13 11.860 24.097 -12.901 1.00 0.00 H new ATOM 0 HA ILE A 13 14.537 23.951 -14.152 1.00 0.00 H new ATOM 0 HB ILE A 13 14.332 26.342 -14.298 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.593 26.801 -13.750 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.234 25.963 -12.351 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.518 26.429 -15.954 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.525 24.973 -16.138 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.921 24.856 -15.376 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.520 28.410 -12.114 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.104 27.604 -12.207 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.454 28.456 -13.628 1.00 0.00 H new ATOM 217 N SER A 14 15.405 23.629 -11.798 1.00 0.00 N ATOM 218 CA SER A 14 16.188 23.680 -10.575 1.00 0.00 C ATOM 219 C SER A 14 17.537 22.991 -10.790 1.00 0.00 C ATOM 220 O SER A 14 17.595 21.777 -10.979 1.00 0.00 O ATOM 221 CB SER A 14 15.438 23.027 -9.413 1.00 0.00 C ATOM 222 OG SER A 14 16.165 23.116 -8.191 1.00 0.00 O ATOM 0 H SER A 14 15.522 22.775 -12.344 1.00 0.00 H new ATOM 0 HA SER A 14 16.357 24.726 -10.320 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.467 23.507 -9.293 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.249 21.979 -9.647 1.00 0.00 H new ATOM 0 HG SER A 14 15.652 22.689 -7.473 1.00 0.00 H new ATOM 228 N ASP A 15 18.589 23.796 -10.752 1.00 0.00 N ATOM 229 CA ASP A 15 19.934 23.279 -10.940 1.00 0.00 C ATOM 230 C ASP A 15 20.896 24.021 -10.010 1.00 0.00 C ATOM 231 O ASP A 15 22.101 24.054 -10.254 1.00 0.00 O ATOM 232 CB ASP A 15 20.410 23.490 -12.378 1.00 0.00 C ATOM 233 CG ASP A 15 20.607 22.208 -13.190 1.00 0.00 C ATOM 234 OD1 ASP A 15 19.817 21.258 -13.083 1.00 0.00 O ATOM 235 OD2 ASP A 15 21.635 22.208 -13.968 1.00 0.00 O ATOM 0 H ASP A 15 18.537 24.802 -10.594 1.00 0.00 H new ATOM 0 HA ASP A 15 19.918 22.212 -10.719 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.687 24.122 -12.895 1.00 0.00 H new ATOM 0 HB3 ASP A 15 21.353 24.036 -12.356 1.00 0.00 H new ATOM 241 N LEU A 16 20.327 24.600 -8.962 1.00 0.00 N ATOM 242 CA LEU A 16 21.119 25.340 -7.994 1.00 0.00 C ATOM 243 C LEU A 16 22.444 24.611 -7.762 1.00 0.00 C ATOM 244 O LEU A 16 23.514 25.180 -7.970 1.00 0.00 O ATOM 245 CB LEU A 16 20.315 25.578 -6.714 1.00 0.00 C ATOM 246 CG LEU A 16 20.780 26.741 -5.837 1.00 0.00 C ATOM 247 CD1 LEU A 16 20.063 28.038 -6.219 1.00 0.00 C ATOM 248 CD2 LEU A 16 20.612 26.410 -4.352 1.00 0.00 C ATOM 0 H LEU A 16 19.327 24.571 -8.762 1.00 0.00 H new ATOM 0 HA LEU A 16 21.363 26.330 -8.378 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.274 25.750 -6.989 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.341 24.666 -6.117 1.00 0.00 H new ATOM 0 HG LEU A 16 21.844 26.897 -6.014 1.00 0.00 H new ATOM 0 HD11 LEU A 16 20.412 28.849 -5.580 1.00 0.00 H new ATOM 0 HD12 LEU A 16 20.277 28.279 -7.260 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.988 27.911 -6.089 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.950 27.254 -3.751 1.00 0.00 H new ATOM 0 HD22 LEU A 16 19.561 26.211 -4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.205 25.529 -4.106 1.00 0.00 H new ATOM 260 N HIS A 17 22.329 23.363 -7.333 1.00 0.00 N ATOM 261 CA HIS A 17 23.504 22.550 -7.071 1.00 0.00 C ATOM 262 C HIS A 17 23.651 21.491 -8.165 1.00 0.00 C ATOM 263 O HIS A 17 24.160 20.400 -7.913 1.00 0.00 O ATOM 264 CB HIS A 17 23.445 21.947 -5.666 1.00 0.00 C ATOM 265 CG HIS A 17 24.399 22.583 -4.683 1.00 0.00 C ATOM 266 ND1 HIS A 17 25.773 22.543 -4.840 1.00 0.00 N ATOM 267 CD2 HIS A 17 24.162 23.276 -3.532 1.00 0.00 C ATOM 268 CE1 HIS A 17 26.329 23.185 -3.822 1.00 0.00 C ATOM 269 NE2 HIS A 17 25.329 23.638 -3.013 1.00 0.00 N ATOM 0 H HIS A 17 21.439 22.895 -7.160 1.00 0.00 H new ATOM 0 HA HIS A 17 24.396 23.176 -7.098 1.00 0.00 H new ATOM 0 HB2 HIS A 17 22.429 22.042 -5.284 1.00 0.00 H new ATOM 0 HB3 HIS A 17 23.663 20.881 -5.730 1.00 0.00 H new ATOM 0 HD2 HIS A 17 23.190 23.493 -3.114 1.00 0.00 H new ATOM 0 HE1 HIS A 17 27.388 23.325 -3.662 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.457 24.168 -2.151 1.00 0.00 H new ATOM 277 N GLN A 18 23.198 21.851 -9.357 1.00 0.00 N ATOM 278 CA GLN A 18 23.272 20.945 -10.490 1.00 0.00 C ATOM 279 C GLN A 18 23.706 21.702 -11.747 1.00 0.00 C ATOM 280 O GLN A 18 23.631 22.929 -11.793 1.00 0.00 O ATOM 281 CB GLN A 18 21.936 20.233 -10.712 1.00 0.00 C ATOM 282 CG GLN A 18 22.059 18.735 -10.428 1.00 0.00 C ATOM 283 CD GLN A 18 21.448 18.383 -9.070 1.00 0.00 C ATOM 284 OE1 GLN A 18 21.526 19.133 -8.111 1.00 0.00 O ATOM 285 NE2 GLN A 18 20.836 17.202 -9.042 1.00 0.00 N ATOM 0 H GLN A 18 22.778 22.758 -9.562 1.00 0.00 H new ATOM 0 HA GLN A 18 24.020 20.182 -10.272 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.176 20.668 -10.064 1.00 0.00 H new ATOM 0 HB3 GLN A 18 21.605 20.386 -11.739 1.00 0.00 H new ATOM 0 HG2 GLN A 18 21.558 18.170 -11.214 1.00 0.00 H new ATOM 0 HG3 GLN A 18 23.109 18.443 -10.445 1.00 0.00 H new ATOM 0 HE21 GLN A 18 20.807 16.623 -9.881 1.00 0.00 H new ATOM 0 HE22 GLN A 18 20.396 16.876 -8.182 1.00 0.00 H new