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= -0.233 X(o=-0.23,f=-0.24) USER MOD Single : A 12 SER OG : rot 17:sc= 1.1 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 X(o=0,f=-0.004) USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 7 -4.861 -15.015 -10.357 1.00 0.00 N ATOM 105 CA GLY A 7 -5.622 -15.352 -11.548 1.00 0.00 C ATOM 106 C GLY A 7 -4.957 -14.781 -12.802 1.00 0.00 C ATOM 107 O GLY A 7 -4.606 -15.525 -13.717 1.00 0.00 O ATOM 0 HA2 GLY A 7 -5.705 -16.435 -11.637 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.636 -14.961 -11.459 1.00 0.00 H new ATOM 111 N GLU A 8 -4.805 -13.464 -12.805 1.00 0.00 N ATOM 112 CA GLU A 8 -4.189 -12.785 -13.932 1.00 0.00 C ATOM 113 C GLU A 8 -2.946 -12.019 -13.475 1.00 0.00 C ATOM 114 O GLU A 8 -2.743 -11.815 -12.279 1.00 0.00 O ATOM 115 CB GLU A 8 -5.186 -11.851 -14.621 1.00 0.00 C ATOM 116 CG GLU A 8 -4.918 -11.776 -16.125 1.00 0.00 C ATOM 117 CD GLU A 8 -6.108 -12.315 -16.922 1.00 0.00 C ATOM 118 OE1 GLU A 8 -6.389 -13.522 -16.876 1.00 0.00 O ATOM 119 OE2 GLU A 8 -6.752 -11.431 -17.605 1.00 0.00 O ATOM 0 H GLU A 8 -5.098 -12.850 -12.045 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.882 -13.536 -14.660 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.202 -12.205 -14.446 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.117 -10.854 -14.186 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.722 -10.743 -16.412 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.024 -12.350 -16.368 1.00 0.00 H new ATOM 127 N GLN A 9 -2.147 -11.614 -14.451 1.00 0.00 N ATOM 128 CA GLN A 9 -0.930 -10.875 -14.164 1.00 0.00 C ATOM 129 C GLN A 9 -0.299 -10.367 -15.462 1.00 0.00 C ATOM 130 O GLN A 9 -0.034 -11.148 -16.375 1.00 0.00 O ATOM 131 CB GLN A 9 0.059 -11.733 -13.373 1.00 0.00 C ATOM 132 CG GLN A 9 1.502 -11.314 -13.662 1.00 0.00 C ATOM 133 CD GLN A 9 2.471 -11.966 -12.672 1.00 0.00 C ATOM 134 OE1 GLN A 9 2.887 -11.373 -11.690 1.00 0.00 O ATOM 135 NE2 GLN A 9 2.804 -13.215 -12.985 1.00 0.00 N ATOM 0 H GLN A 9 -2.319 -11.784 -15.442 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.188 -10.014 -13.547 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.144 -11.638 -12.306 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.077 -12.783 -13.632 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.770 -11.598 -14.680 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.589 -10.229 -13.601 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.418 -13.651 -13.823 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.445 -13.737 -12.387 1.00 0.00 H new ATOM 144 N ILE A 10 -0.075 -9.062 -15.503 1.00 0.00 N ATOM 145 CA ILE A 10 0.520 -8.441 -16.674 1.00 0.00 C ATOM 146 C ILE A 10 1.955 -8.020 -16.349 1.00 0.00 C ATOM 147 O ILE A 10 2.314 -6.854 -16.508 1.00 0.00 O ATOM 148 CB ILE A 10 -0.359 -7.293 -17.177 1.00 0.00 C ATOM 149 CG1 ILE A 10 -1.406 -6.906 -16.131 1.00 0.00 C ATOM 150 CG2 ILE A 10 -0.995 -7.640 -18.525 1.00 0.00 C ATOM 151 CD1 ILE A 10 -2.306 -5.781 -16.647 1.00 0.00 C ATOM 0 H ILE A 10 -0.295 -8.417 -14.744 1.00 0.00 H new ATOM 0 HA ILE A 10 0.575 -9.154 -17.497 1.00 0.00 H new ATOM 0 HB ILE A 10 0.275 -6.421 -17.336 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.013 -7.776 -15.879 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.909 -6.588 -15.214 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.614 -6.808 -18.860 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.212 -7.828 -19.259 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.613 -8.532 -18.417 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.041 -5.525 -15.884 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.699 -4.905 -16.875 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.820 -6.111 -17.550 1.00 0.00 H new ATOM 163 N ARG A 11 2.735 -8.991 -15.900 1.00 0.00 N ATOM 164 CA ARG A 11 4.122 -8.736 -15.551 1.00 0.00 C ATOM 165 C ARG A 11 5.018 -8.902 -16.781 1.00 0.00 C ATOM 166 O ARG A 11 6.136 -9.404 -16.676 1.00 0.00 O ATOM 167 CB ARG A 11 4.598 -9.687 -14.451 1.00 0.00 C ATOM 168 CG ARG A 11 5.822 -9.121 -13.729 1.00 0.00 C ATOM 169 CD ARG A 11 7.015 -10.072 -13.846 1.00 0.00 C ATOM 170 NE ARG A 11 6.887 -11.169 -12.861 1.00 0.00 N ATOM 171 CZ ARG A 11 7.919 -11.892 -12.404 1.00 0.00 C ATOM 172 NH1 ARG A 11 9.160 -11.639 -12.840 1.00 0.00 N ATOM 173 NH2 ARG A 11 7.708 -12.869 -11.510 1.00 0.00 N ATOM 0 H ARG A 11 2.433 -9.957 -15.770 1.00 0.00 H new ATOM 0 HA ARG A 11 4.188 -7.712 -15.184 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.793 -9.852 -13.735 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.843 -10.657 -14.885 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.082 -8.151 -14.153 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.585 -8.956 -12.678 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.066 -10.482 -14.855 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.943 -9.527 -13.676 1.00 0.00 H new ATOM 0 HE ARG A 11 5.956 -11.389 -12.508 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.320 -10.896 -13.520 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.945 -12.189 -12.492 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.763 -13.061 -11.178 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.493 -13.420 -11.162 1.00 0.00 H new ATOM 187 N SER A 12 4.493 -8.471 -17.918 1.00 0.00 N ATOM 188 CA SER A 12 5.231 -8.566 -19.166 1.00 0.00 C ATOM 189 C SER A 12 5.957 -7.248 -19.446 1.00 0.00 C ATOM 190 O SER A 12 5.322 -6.235 -19.735 1.00 0.00 O ATOM 191 CB SER A 12 4.302 -8.917 -20.330 1.00 0.00 C ATOM 192 OG SER A 12 3.488 -7.813 -20.716 1.00 0.00 O ATOM 0 H SER A 12 3.565 -8.055 -18.001 1.00 0.00 H new ATOM 0 HA SER A 12 5.966 -9.365 -19.069 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.897 -9.244 -21.183 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.665 -9.755 -20.046 1.00 0.00 H new ATOM 0 HG SER A 12 3.867 -6.985 -20.353 1.00 0.00 H new ATOM 198 N ILE A 13 7.277 -7.305 -19.351 1.00 0.00 N ATOM 199 CA ILE A 13 8.096 -6.129 -19.590 1.00 0.00 C ATOM 200 C ILE A 13 9.308 -6.521 -20.438 1.00 0.00 C ATOM 201 O ILE A 13 9.591 -5.885 -21.452 1.00 0.00 O ATOM 202 CB ILE A 13 8.464 -5.454 -18.267 1.00 0.00 C ATOM 203 CG1 ILE A 13 9.388 -4.257 -18.500 1.00 0.00 C ATOM 204 CG2 ILE A 13 9.067 -6.462 -17.286 1.00 0.00 C ATOM 205 CD1 ILE A 13 8.624 -2.939 -18.362 1.00 0.00 C ATOM 0 H ILE A 13 7.800 -8.147 -19.112 1.00 0.00 H new ATOM 0 HA ILE A 13 7.537 -5.384 -20.156 1.00 0.00 H new ATOM 0 HB ILE A 13 7.550 -5.071 -17.813 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.209 -4.282 -17.784 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.830 -4.323 -19.494 1.00 0.00 H new ATOM 0 HG21 ILE A 13 9.320 -5.956 -16.354 1.00 0.00 H new ATOM 0 HG22 ILE A 13 8.343 -7.252 -17.086 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.968 -6.897 -17.719 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.304 -2.105 -18.532 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.819 -2.907 -19.096 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.204 -2.865 -17.359 1.00 0.00 H new ATOM 217 N SER A 14 9.989 -7.565 -19.992 1.00 0.00 N ATOM 218 CA SER A 14 11.164 -8.049 -20.697 1.00 0.00 C ATOM 219 C SER A 14 10.741 -8.849 -21.931 1.00 0.00 C ATOM 220 O SER A 14 9.555 -9.106 -22.132 1.00 0.00 O ATOM 221 CB SER A 14 12.041 -8.907 -19.783 1.00 0.00 C ATOM 222 OG SER A 14 12.887 -8.113 -18.955 1.00 0.00 O ATOM 0 H SER A 14 9.750 -8.090 -19.151 1.00 0.00 H new ATOM 0 HA SER A 14 11.751 -7.187 -21.014 1.00 0.00 H new ATOM 0 HB2 SER A 14 11.407 -9.535 -19.157 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.652 -9.576 -20.390 1.00 0.00 H new ATOM 0 HG SER A 14 13.429 -8.698 -18.385 1.00 0.00 H new ATOM 228 N ASP A 15 11.734 -9.221 -22.724 1.00 0.00 N ATOM 229 CA ASP A 15 11.480 -9.987 -23.933 1.00 0.00 C ATOM 230 C ASP A 15 10.573 -9.179 -24.862 1.00 0.00 C ATOM 231 O ASP A 15 9.919 -9.740 -25.740 1.00 0.00 O ATOM 232 CB ASP A 15 10.773 -11.305 -23.611 1.00 0.00 C ATOM 233 CG ASP A 15 11.613 -12.563 -23.842 1.00 0.00 C ATOM 234 OD1 ASP A 15 12.848 -12.536 -23.728 1.00 0.00 O ATOM 235 OD2 ASP A 15 10.940 -13.618 -24.157 1.00 0.00 O ATOM 0 H ASP A 15 12.717 -9.007 -22.554 1.00 0.00 H new ATOM 0 HA ASP A 15 12.439 -10.198 -24.406 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.456 -11.284 -22.568 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.870 -11.373 -24.217 1.00 0.00 H new ATOM 241 N LEU A 16 10.561 -7.873 -24.637 1.00 0.00 N ATOM 242 CA LEU A 16 9.745 -6.982 -25.444 1.00 0.00 C ATOM 243 C LEU A 16 9.780 -7.444 -26.902 1.00 0.00 C ATOM 244 O LEU A 16 8.740 -7.734 -27.490 1.00 0.00 O ATOM 245 CB LEU A 16 10.184 -5.529 -25.248 1.00 0.00 C ATOM 246 CG LEU A 16 9.281 -4.669 -24.363 1.00 0.00 C ATOM 247 CD1 LEU A 16 10.051 -3.480 -23.785 1.00 0.00 C ATOM 248 CD2 LEU A 16 8.029 -4.226 -25.123 1.00 0.00 C ATOM 0 H LEU A 16 11.103 -7.411 -23.907 1.00 0.00 H new ATOM 0 HA LEU A 16 8.704 -7.023 -25.122 1.00 0.00 H new ATOM 0 HB2 LEU A 16 11.186 -5.528 -24.820 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.255 -5.057 -26.228 1.00 0.00 H new ATOM 0 HG LEU A 16 8.949 -5.277 -23.522 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.386 -2.885 -23.160 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.885 -3.844 -23.184 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.432 -2.863 -24.599 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.404 -3.616 -24.471 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.321 -3.642 -25.996 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.469 -5.104 -25.445 1.00 0.00 H new ATOM 260 N HIS A 17 10.988 -7.498 -27.443 1.00 0.00 N ATOM 261 CA HIS A 17 11.173 -7.921 -28.821 1.00 0.00 C ATOM 262 C HIS A 17 11.785 -9.322 -28.851 1.00 0.00 C ATOM 263 O HIS A 17 12.526 -9.661 -29.772 1.00 0.00 O ATOM 264 CB HIS A 17 12.001 -6.895 -29.597 1.00 0.00 C ATOM 265 CG HIS A 17 11.200 -6.076 -30.581 1.00 0.00 C ATOM 266 ND1 HIS A 17 11.031 -6.448 -31.903 1.00 0.00 N ATOM 267 CD2 HIS A 17 10.524 -4.903 -30.421 1.00 0.00 C ATOM 268 CE1 HIS A 17 10.285 -5.532 -32.503 1.00 0.00 C ATOM 269 NE2 HIS A 17 9.973 -4.575 -31.583 1.00 0.00 N ATOM 0 H HIS A 17 11.849 -7.256 -26.952 1.00 0.00 H new ATOM 0 HA HIS A 17 10.206 -7.975 -29.321 1.00 0.00 H new ATOM 0 HB2 HIS A 17 12.484 -6.222 -28.888 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.794 -7.415 -30.134 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.449 -4.337 -29.504 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.978 -5.542 -33.538 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.409 -3.744 -31.759 1.00 0.00 H new ATOM 277 N GLN A 18 11.453 -10.100 -27.830 1.00 0.00 N ATOM 278 CA GLN A 18 11.961 -11.457 -27.728 1.00 0.00 C ATOM 279 C GLN A 18 10.822 -12.428 -27.408 1.00 0.00 C ATOM 280 O GLN A 18 10.093 -12.236 -26.436 1.00 0.00 O ATOM 281 CB GLN A 18 13.071 -11.550 -26.679 1.00 0.00 C ATOM 282 CG GLN A 18 14.397 -11.965 -27.319 1.00 0.00 C ATOM 283 CD GLN A 18 15.168 -10.744 -27.826 1.00 0.00 C ATOM 284 OE1 GLN A 18 15.238 -10.471 -29.013 1.00 0.00 O ATOM 285 NE2 GLN A 18 15.740 -10.028 -26.863 1.00 0.00 N ATOM 0 H GLN A 18 10.839 -9.816 -27.067 1.00 0.00 H new ATOM 0 HA GLN A 18 12.391 -11.736 -28.690 1.00 0.00 H new ATOM 0 HB2 GLN A 18 13.189 -10.587 -26.182 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.792 -12.272 -25.912 1.00 0.00 H new ATOM 0 HG2 GLN A 18 15.003 -12.505 -26.591 1.00 0.00 H new ATOM 0 HG3 GLN A 18 14.207 -12.649 -28.146 1.00 0.00 H new ATOM 0 HE21 GLN A 18 15.642 -10.313 -25.889 1.00 0.00 H new ATOM 0 HE22 GLN A 18 16.277 -9.194 -27.099 1.00 0.00 H new