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= -0.63 X(o=-0.63,f=-0.63) USER MOD Single : A 12 SER OG : rot 2:sc= 0.904 USER MOD Single : A 14 SER OG : rot 35:sc= 0.519 USER MOD Single : A 17 HIS : no HD1:sc= -0.283 X(o=-0.28,f=-0.14) USER MOD Single : A 18 GLN : amide:sc= -0.0132 X(o=-0.013,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 7 6.066 -9.019 -16.190 1.00 0.00 N ATOM 105 CA GLY A 7 7.249 -9.071 -17.031 1.00 0.00 C ATOM 106 C GLY A 7 8.307 -9.999 -16.432 1.00 0.00 C ATOM 107 O GLY A 7 9.023 -9.617 -15.508 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.976 -9.420 -18.027 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.662 -8.069 -17.146 1.00 0.00 H new ATOM 111 N GLU A 8 8.373 -11.202 -16.984 1.00 0.00 N ATOM 112 CA GLU A 8 9.332 -12.189 -16.516 1.00 0.00 C ATOM 113 C GLU A 8 10.695 -11.955 -17.169 1.00 0.00 C ATOM 114 O GLU A 8 10.772 -11.585 -18.339 1.00 0.00 O ATOM 115 CB GLU A 8 8.832 -13.610 -16.784 1.00 0.00 C ATOM 116 CG GLU A 8 9.718 -14.644 -16.087 1.00 0.00 C ATOM 117 CD GLU A 8 8.958 -15.351 -14.964 1.00 0.00 C ATOM 118 OE1 GLU A 8 8.709 -14.749 -13.909 1.00 0.00 O ATOM 119 OE2 GLU A 8 8.621 -16.570 -15.217 1.00 0.00 O ATOM 0 H GLU A 8 7.778 -11.516 -17.751 1.00 0.00 H new ATOM 0 HA GLU A 8 9.443 -12.076 -15.438 1.00 0.00 H new ATOM 0 HB2 GLU A 8 7.805 -13.710 -16.433 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.822 -13.799 -17.857 1.00 0.00 H new ATOM 0 HG2 GLU A 8 10.066 -15.378 -16.813 1.00 0.00 H new ATOM 0 HG3 GLU A 8 10.603 -14.154 -15.680 1.00 0.00 H new ATOM 127 N GLN A 9 11.738 -12.182 -16.384 1.00 0.00 N ATOM 128 CA GLN A 9 13.095 -12.001 -16.871 1.00 0.00 C ATOM 129 C GLN A 9 14.103 -12.508 -15.837 1.00 0.00 C ATOM 130 O GLN A 9 14.079 -12.084 -14.683 1.00 0.00 O ATOM 131 CB GLN A 9 13.361 -10.535 -17.222 1.00 0.00 C ATOM 132 CG GLN A 9 14.840 -10.188 -17.045 1.00 0.00 C ATOM 133 CD GLN A 9 15.125 -8.755 -17.497 1.00 0.00 C ATOM 134 OE1 GLN A 9 14.979 -7.800 -16.752 1.00 0.00 O ATOM 135 NE2 GLN A 9 15.540 -8.658 -18.757 1.00 0.00 N ATOM 0 H GLN A 9 11.671 -12.490 -15.414 1.00 0.00 H new ATOM 0 HA GLN A 9 13.213 -12.587 -17.783 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.060 -10.344 -18.252 1.00 0.00 H new ATOM 0 HB3 GLN A 9 12.754 -9.890 -16.587 1.00 0.00 H new ATOM 0 HG2 GLN A 9 15.122 -10.306 -15.999 1.00 0.00 H new ATOM 0 HG3 GLN A 9 15.452 -10.883 -17.620 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.641 -9.498 -19.327 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.757 -7.744 -19.153 1.00 0.00 H new ATOM 144 N ILE A 10 14.964 -13.408 -16.289 1.00 0.00 N ATOM 145 CA ILE A 10 15.977 -13.978 -15.418 1.00 0.00 C ATOM 146 C ILE A 10 17.349 -13.422 -15.807 1.00 0.00 C ATOM 147 O ILE A 10 18.273 -14.183 -16.090 1.00 0.00 O ATOM 148 CB ILE A 10 15.904 -15.506 -15.438 1.00 0.00 C ATOM 149 CG1 ILE A 10 15.043 -15.998 -16.603 1.00 0.00 C ATOM 150 CG2 ILE A 10 15.415 -16.049 -14.094 1.00 0.00 C ATOM 151 CD1 ILE A 10 14.968 -17.526 -16.622 1.00 0.00 C ATOM 0 H ILE A 10 14.981 -13.756 -17.248 1.00 0.00 H new ATOM 0 HA ILE A 10 15.796 -13.688 -14.383 1.00 0.00 H new ATOM 0 HB ILE A 10 16.910 -15.894 -15.595 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.039 -15.582 -16.519 1.00 0.00 H new ATOM 0 HG13 ILE A 10 15.459 -15.639 -17.544 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.372 -17.137 -14.135 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.103 -15.742 -13.306 1.00 0.00 H new ATOM 0 HG23 ILE A 10 14.421 -15.655 -13.882 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.350 -17.850 -17.460 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.971 -17.938 -16.731 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.529 -17.880 -15.689 1.00 0.00 H new ATOM 163 N ARG A 11 17.438 -12.100 -15.809 1.00 0.00 N ATOM 164 CA ARG A 11 18.681 -11.434 -16.159 1.00 0.00 C ATOM 165 C ARG A 11 19.556 -11.258 -14.917 1.00 0.00 C ATOM 166 O ARG A 11 20.227 -10.239 -14.765 1.00 0.00 O ATOM 167 CB ARG A 11 18.414 -10.064 -16.785 1.00 0.00 C ATOM 168 CG ARG A 11 19.192 -9.897 -18.092 1.00 0.00 C ATOM 169 CD ARG A 11 20.229 -8.778 -17.974 1.00 0.00 C ATOM 170 NE ARG A 11 21.501 -9.199 -18.601 1.00 0.00 N ATOM 171 CZ ARG A 11 22.628 -8.474 -18.575 1.00 0.00 C ATOM 172 NH1 ARG A 11 22.646 -7.287 -17.953 1.00 0.00 N ATOM 173 NH2 ARG A 11 23.736 -8.935 -19.171 1.00 0.00 N ATOM 0 H ARG A 11 16.669 -11.472 -15.574 1.00 0.00 H new ATOM 0 HA ARG A 11 19.199 -12.059 -16.887 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.347 -9.949 -16.976 1.00 0.00 H new ATOM 0 HB3 ARG A 11 18.699 -9.279 -16.085 1.00 0.00 H new ATOM 0 HG2 ARG A 11 19.689 -10.833 -18.345 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.501 -9.673 -18.905 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.858 -7.874 -18.457 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.395 -8.534 -16.925 1.00 0.00 H new ATOM 0 HE ARG A 11 21.522 -10.097 -19.083 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.802 -6.936 -17.500 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.503 -6.735 -17.933 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.722 -9.838 -19.645 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.593 -8.383 -19.151 1.00 0.00 H new ATOM 187 N SER A 12 19.522 -12.268 -14.060 1.00 0.00 N ATOM 188 CA SER A 12 20.304 -12.238 -12.836 1.00 0.00 C ATOM 189 C SER A 12 20.953 -13.603 -12.596 1.00 0.00 C ATOM 190 O SER A 12 20.264 -14.580 -12.307 1.00 0.00 O ATOM 191 CB SER A 12 19.438 -11.844 -11.638 1.00 0.00 C ATOM 192 OG SER A 12 18.607 -12.917 -11.204 1.00 0.00 O ATOM 0 H SER A 12 18.965 -13.113 -14.189 1.00 0.00 H new ATOM 0 HA SER A 12 21.085 -11.486 -12.948 1.00 0.00 H new ATOM 0 HB2 SER A 12 20.079 -11.527 -10.816 1.00 0.00 H new ATOM 0 HB3 SER A 12 18.816 -10.989 -11.905 1.00 0.00 H new ATOM 0 HG SER A 12 18.786 -13.711 -11.750 1.00 0.00 H new ATOM 198 N ILE A 13 22.272 -13.626 -12.724 1.00 0.00 N ATOM 199 CA ILE A 13 23.021 -14.855 -12.524 1.00 0.00 C ATOM 200 C ILE A 13 24.221 -14.574 -11.618 1.00 0.00 C ATOM 201 O ILE A 13 25.189 -13.942 -12.041 1.00 0.00 O ATOM 202 CB ILE A 13 23.399 -15.476 -13.870 1.00 0.00 C ATOM 203 CG1 ILE A 13 24.300 -16.698 -13.676 1.00 0.00 C ATOM 204 CG2 ILE A 13 24.035 -14.437 -14.795 1.00 0.00 C ATOM 205 CD1 ILE A 13 23.474 -17.937 -13.324 1.00 0.00 C ATOM 0 H ILE A 13 22.841 -12.814 -12.964 1.00 0.00 H new ATOM 0 HA ILE A 13 22.406 -15.598 -12.017 1.00 0.00 H new ATOM 0 HB ILE A 13 22.486 -15.822 -14.355 1.00 0.00 H new ATOM 0 HG12 ILE A 13 24.870 -16.883 -14.587 1.00 0.00 H new ATOM 0 HG13 ILE A 13 25.022 -16.500 -12.883 1.00 0.00 H new ATOM 0 HG21 ILE A 13 24.294 -14.905 -15.745 1.00 0.00 H new ATOM 0 HG22 ILE A 13 23.329 -13.626 -14.971 1.00 0.00 H new ATOM 0 HG23 ILE A 13 24.936 -14.038 -14.329 1.00 0.00 H new ATOM 0 HD11 ILE A 13 24.138 -18.791 -13.191 1.00 0.00 H new ATOM 0 HD12 ILE A 13 22.925 -17.758 -12.400 1.00 0.00 H new ATOM 0 HD13 ILE A 13 22.770 -18.146 -14.130 1.00 0.00 H new ATOM 217 N SER A 14 24.119 -15.056 -10.388 1.00 0.00 N ATOM 218 CA SER A 14 25.184 -14.864 -9.418 1.00 0.00 C ATOM 219 C SER A 14 25.065 -15.900 -8.299 1.00 0.00 C ATOM 220 O SER A 14 25.935 -16.756 -8.145 1.00 0.00 O ATOM 221 CB SER A 14 25.153 -13.449 -8.838 1.00 0.00 C ATOM 222 OG SER A 14 25.927 -12.537 -9.612 1.00 0.00 O ATOM 0 H SER A 14 23.315 -15.579 -10.041 1.00 0.00 H new ATOM 0 HA SER A 14 26.139 -14.997 -9.927 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.122 -13.099 -8.790 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.531 -13.468 -7.816 1.00 0.00 H new ATOM 0 HG SER A 14 25.868 -12.780 -10.560 1.00 0.00 H new ATOM 228 N ASP A 15 23.981 -15.788 -7.545 1.00 0.00 N ATOM 229 CA ASP A 15 23.737 -16.704 -6.444 1.00 0.00 C ATOM 230 C ASP A 15 24.879 -16.593 -5.431 1.00 0.00 C ATOM 231 O ASP A 15 25.108 -17.511 -4.646 1.00 0.00 O ATOM 232 CB ASP A 15 23.680 -18.152 -6.935 1.00 0.00 C ATOM 233 CG ASP A 15 22.309 -18.820 -6.818 1.00 0.00 C ATOM 234 OD1 ASP A 15 22.208 -20.036 -6.598 1.00 0.00 O ATOM 235 OD2 ASP A 15 21.302 -18.028 -6.966 1.00 0.00 O ATOM 0 H ASP A 15 23.262 -15.077 -7.675 1.00 0.00 H new ATOM 0 HA ASP A 15 22.782 -16.439 -5.990 1.00 0.00 H new ATOM 0 HB2 ASP A 15 23.993 -18.179 -7.979 1.00 0.00 H new ATOM 0 HB3 ASP A 15 24.404 -18.740 -6.370 1.00 0.00 H new ATOM 241 N LEU A 16 25.564 -15.460 -5.482 1.00 0.00 N ATOM 242 CA LEU A 16 26.676 -15.217 -4.579 1.00 0.00 C ATOM 243 C LEU A 16 26.333 -15.769 -3.194 1.00 0.00 C ATOM 244 O LEU A 16 27.049 -16.619 -2.666 1.00 0.00 O ATOM 245 CB LEU A 16 27.048 -13.733 -4.574 1.00 0.00 C ATOM 246 CG LEU A 16 27.656 -13.190 -5.869 1.00 0.00 C ATOM 247 CD1 LEU A 16 27.334 -11.704 -6.045 1.00 0.00 C ATOM 248 CD2 LEU A 16 29.161 -13.460 -5.924 1.00 0.00 C ATOM 0 H LEU A 16 25.370 -14.700 -6.135 1.00 0.00 H new ATOM 0 HA LEU A 16 27.566 -15.744 -4.921 1.00 0.00 H new ATOM 0 HB2 LEU A 16 26.152 -13.155 -4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 16 27.755 -13.559 -3.763 1.00 0.00 H new ATOM 0 HG LEU A 16 27.203 -13.720 -6.707 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.778 -11.343 -6.973 1.00 0.00 H new ATOM 0 HD12 LEU A 16 26.253 -11.568 -6.083 1.00 0.00 H new ATOM 0 HD13 LEU A 16 27.742 -11.141 -5.205 1.00 0.00 H new ATOM 0 HD21 LEU A 16 29.568 -13.064 -6.854 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.649 -12.974 -5.079 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.340 -14.534 -5.878 1.00 0.00 H new ATOM 260 N HIS A 17 25.237 -15.265 -2.646 1.00 0.00 N ATOM 261 CA HIS A 17 24.790 -15.697 -1.332 1.00 0.00 C ATOM 262 C HIS A 17 23.548 -16.578 -1.478 1.00 0.00 C ATOM 263 O HIS A 17 22.691 -16.599 -0.596 1.00 0.00 O ATOM 264 CB HIS A 17 24.561 -14.495 -0.414 1.00 0.00 C ATOM 265 CG HIS A 17 25.614 -14.329 0.656 1.00 0.00 C ATOM 266 ND1 HIS A 17 25.397 -13.606 1.815 1.00 0.00 N ATOM 267 CD2 HIS A 17 26.891 -14.802 0.729 1.00 0.00 C ATOM 268 CE1 HIS A 17 26.501 -13.646 2.546 1.00 0.00 C ATOM 269 NE2 HIS A 17 27.426 -14.388 1.871 1.00 0.00 N ATOM 0 H HIS A 17 24.645 -14.562 -3.088 1.00 0.00 H new ATOM 0 HA HIS A 17 25.566 -16.298 -0.858 1.00 0.00 H new ATOM 0 HB2 HIS A 17 24.528 -13.589 -1.020 1.00 0.00 H new ATOM 0 HB3 HIS A 17 23.586 -14.596 0.063 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.383 -15.410 -0.016 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.644 -13.174 3.507 1.00 0.00 H new ATOM 0 HE2 HIS A 17 28.373 -14.591 2.191 1.00 0.00 H new ATOM 277 N GLN A 18 23.491 -17.285 -2.597 1.00 0.00 N ATOM 278 CA GLN A 18 22.368 -18.166 -2.869 1.00 0.00 C ATOM 279 C GLN A 18 22.865 -19.506 -3.415 1.00 0.00 C ATOM 280 O GLN A 18 23.557 -19.548 -4.431 1.00 0.00 O ATOM 281 CB GLN A 18 21.380 -17.512 -3.837 1.00 0.00 C ATOM 282 CG GLN A 18 20.067 -17.169 -3.131 1.00 0.00 C ATOM 283 CD GLN A 18 19.547 -15.799 -3.574 1.00 0.00 C ATOM 284 OE1 GLN A 18 19.327 -15.540 -4.746 1.00 0.00 O ATOM 285 NE2 GLN A 18 19.365 -14.940 -2.575 1.00 0.00 N ATOM 0 H GLN A 18 24.204 -17.266 -3.326 1.00 0.00 H new ATOM 0 HA GLN A 18 21.841 -18.350 -1.933 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.820 -16.606 -4.255 1.00 0.00 H new ATOM 0 HB3 GLN A 18 21.183 -18.185 -4.672 1.00 0.00 H new ATOM 0 HG2 GLN A 18 19.322 -17.933 -3.351 1.00 0.00 H new ATOM 0 HG3 GLN A 18 20.219 -17.173 -2.052 1.00 0.00 H new ATOM 0 HE21 GLN A 18 19.569 -15.222 -1.616 1.00 0.00 H new ATOM 0 HE22 GLN A 18 19.021 -13.999 -2.768 1.00 0.00 H new