USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 109 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 11 HIS : no HD1:sc= -0.39 X(o=-0.39,f=-0.2) USER MOD Single : A 17 HIS : no HD1:sc= -2.72! C(o=-2.7!,f=-2.7!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.99! C(o=-4!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.474 11.735 -0.917 1.00 0.00 N ATOM 120 CA GLY A 8 53.637 11.566 0.223 1.00 0.00 C ATOM 121 C GLY A 8 52.181 11.402 -0.154 1.00 0.00 C ATOM 122 O GLY A 8 51.430 12.371 -0.236 1.00 0.00 O ATOM 0 HA2 GLY A 8 53.965 10.692 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 8 53.745 12.428 0.881 1.00 0.00 H new ATOM 126 N ALA A 9 51.799 10.151 -0.397 1.00 0.00 N ATOM 127 CA ALA A 9 50.438 9.808 -0.783 1.00 0.00 C ATOM 128 C ALA A 9 49.887 10.828 -1.766 1.00 0.00 C ATOM 129 O ALA A 9 48.754 11.280 -1.622 1.00 0.00 O ATOM 130 CB ALA A 9 49.550 9.739 0.451 1.00 0.00 C ATOM 0 H ALA A 9 52.426 9.349 -0.331 1.00 0.00 H new ATOM 0 HA ALA A 9 50.451 8.833 -1.269 1.00 0.00 H new ATOM 0 HB1 ALA A 9 48.533 9.482 0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 9 49.932 8.979 1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.548 10.707 0.952 1.00 0.00 H new ATOM 136 N ILE A 10 50.716 11.192 -2.753 1.00 0.00 N ATOM 137 CA ILE A 10 50.344 12.178 -3.773 1.00 0.00 C ATOM 138 C ILE A 10 49.499 13.297 -3.156 1.00 0.00 C ATOM 139 O ILE A 10 50.039 14.260 -2.611 1.00 0.00 O ATOM 140 CB ILE A 10 49.576 11.518 -4.967 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.762 10.312 -4.461 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.567 11.035 -6.041 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.973 9.671 -5.618 1.00 0.00 C ATOM 0 H ILE A 10 51.657 10.814 -2.866 1.00 0.00 H new ATOM 0 HA ILE A 10 51.267 12.604 -4.166 1.00 0.00 H new ATOM 0 HB ILE A 10 48.908 12.262 -5.401 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.431 9.575 -4.017 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.075 10.632 -3.678 1.00 0.00 H new ATOM 0 HG21 ILE A 10 50.017 10.579 -6.864 1.00 0.00 H new ATOM 0 HG22 ILE A 10 51.141 11.883 -6.414 1.00 0.00 H new ATOM 0 HG23 ILE A 10 51.245 10.301 -5.606 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.404 8.821 -5.243 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.290 10.406 -6.044 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.667 9.332 -6.388 1.00 0.00 H new ATOM 155 N HIS A 11 48.182 13.166 -3.239 1.00 0.00 N ATOM 156 CA HIS A 11 47.300 14.177 -2.677 1.00 0.00 C ATOM 157 C HIS A 11 47.634 14.432 -1.211 1.00 0.00 C ATOM 158 O HIS A 11 47.088 15.352 -0.601 1.00 0.00 O ATOM 159 CB HIS A 11 45.842 13.742 -2.809 1.00 0.00 C ATOM 160 CG HIS A 11 45.606 13.198 -4.192 1.00 0.00 C ATOM 161 ND1 HIS A 11 45.013 11.964 -4.410 1.00 0.00 N ATOM 162 CD2 HIS A 11 45.877 13.710 -5.436 1.00 0.00 C ATOM 163 CE1 HIS A 11 44.948 11.776 -5.740 1.00 0.00 C ATOM 164 NE2 HIS A 11 45.460 12.809 -6.413 1.00 0.00 N ATOM 0 H HIS A 11 47.707 12.381 -3.684 1.00 0.00 H new ATOM 0 HA HIS A 11 47.447 15.103 -3.233 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.609 12.983 -2.063 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.180 14.588 -2.621 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.342 14.665 -5.628 1.00 0.00 H new ATOM 0 HE1 HIS A 11 44.532 10.896 -6.207 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.531 12.916 -7.425 1.00 0.00 H new ATOM 172 N GLY A 12 48.542 13.635 -0.643 1.00 0.00 N ATOM 173 CA GLY A 12 48.917 13.836 0.742 1.00 0.00 C ATOM 174 C GLY A 12 49.633 15.158 0.911 1.00 0.00 C ATOM 175 O GLY A 12 50.035 15.530 2.013 1.00 0.00 O ATOM 0 H GLY A 12 49.016 12.865 -1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.028 13.814 1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.562 13.022 1.072 1.00 0.00 H new ATOM 179 N GLY A 13 49.787 15.870 -0.203 1.00 0.00 N ATOM 180 CA GLY A 13 50.451 17.158 -0.198 1.00 0.00 C ATOM 181 C GLY A 13 50.193 17.924 -1.482 1.00 0.00 C ATOM 182 O GLY A 13 50.222 19.154 -1.498 1.00 0.00 O ATOM 0 H GLY A 13 49.457 15.570 -1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.103 17.744 0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.524 17.015 -0.068 1.00 0.00 H new ATOM 186 N ARG A 14 49.938 17.194 -2.567 1.00 0.00 N ATOM 187 CA ARG A 14 49.676 17.832 -3.854 1.00 0.00 C ATOM 188 C ARG A 14 48.341 18.574 -3.815 1.00 0.00 C ATOM 189 O ARG A 14 48.215 19.660 -4.380 1.00 0.00 O ATOM 190 CB ARG A 14 49.672 16.780 -4.974 1.00 0.00 C ATOM 191 CG ARG A 14 49.459 17.443 -6.348 1.00 0.00 C ATOM 192 CD ARG A 14 50.613 18.406 -6.675 1.00 0.00 C ATOM 193 NE ARG A 14 50.735 18.537 -8.155 1.00 0.00 N ATOM 194 CZ ARG A 14 51.631 19.333 -8.669 1.00 0.00 C ATOM 195 NH1 ARG A 14 52.092 19.107 -9.870 1.00 0.00 N ATOM 196 NH2 ARG A 14 52.067 20.355 -7.985 1.00 0.00 N ATOM 0 H ARG A 14 49.908 16.175 -2.581 1.00 0.00 H new ATOM 0 HA ARG A 14 50.467 18.554 -4.056 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.616 16.235 -4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.883 16.051 -4.791 1.00 0.00 H new ATOM 0 HG2 ARG A 14 49.389 16.676 -7.120 1.00 0.00 H new ATOM 0 HG3 ARG A 14 48.514 17.986 -6.352 1.00 0.00 H new ATOM 0 HD2 ARG A 14 50.428 19.381 -6.225 1.00 0.00 H new ATOM 0 HD3 ARG A 14 51.546 18.032 -6.252 1.00 0.00 H new ATOM 0 HE ARG A 14 50.117 18.003 -8.766 1.00 0.00 H new ATOM 0 HH11 ARG A 14 51.751 18.308 -10.405 1.00 0.00 H new ATOM 0 HH12 ARG A 14 52.793 19.729 -10.273 1.00 0.00 H new ATOM 0 HH21 ARG A 14 51.707 20.532 -7.047 1.00 0.00 H new ATOM 0 HH22 ARG A 14 52.768 20.977 -8.388 1.00 0.00 H new ATOM 210 N PHE A 15 47.347 17.988 -3.143 1.00 0.00 N ATOM 211 CA PHE A 15 46.027 18.615 -3.040 1.00 0.00 C ATOM 212 C PHE A 15 46.150 20.118 -2.780 1.00 0.00 C ATOM 213 O PHE A 15 45.520 20.927 -3.462 1.00 0.00 O ATOM 214 CB PHE A 15 45.228 17.969 -1.907 1.00 0.00 C ATOM 215 CG PHE A 15 43.859 18.604 -1.828 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.774 18.036 -2.531 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.665 19.766 -1.050 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.496 18.632 -2.458 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.386 20.360 -0.975 1.00 0.00 C ATOM 220 CZ PHE A 15 41.302 19.793 -1.679 1.00 0.00 C ATOM 0 H PHE A 15 47.429 17.090 -2.667 1.00 0.00 H new ATOM 0 HA PHE A 15 45.509 18.466 -3.988 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.134 16.897 -2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.753 18.094 -0.960 1.00 0.00 H new ATOM 0 HD1 PHE A 15 42.922 17.146 -3.124 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.495 20.201 -0.512 1.00 0.00 H new ATOM 0 HE1 PHE A 15 40.667 18.199 -2.998 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.237 21.248 -0.379 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.324 20.248 -1.622 1.00 0.00 H new ATOM 230 N ILE A 16 46.964 20.484 -1.793 1.00 0.00 N ATOM 231 CA ILE A 16 47.153 21.892 -1.460 1.00 0.00 C ATOM 232 C ILE A 16 47.769 22.639 -2.646 1.00 0.00 C ATOM 233 O ILE A 16 47.047 23.221 -3.456 1.00 0.00 O ATOM 234 CB ILE A 16 48.051 22.051 -0.213 1.00 0.00 C ATOM 235 CG1 ILE A 16 47.524 21.133 0.899 1.00 0.00 C ATOM 236 CG2 ILE A 16 48.024 23.507 0.269 1.00 0.00 C ATOM 237 CD1 ILE A 16 48.394 21.266 2.156 1.00 0.00 C ATOM 0 H ILE A 16 47.497 19.833 -1.216 1.00 0.00 H new ATOM 0 HA ILE A 16 46.176 22.320 -1.236 1.00 0.00 H new ATOM 0 HB ILE A 16 49.076 21.781 -0.465 1.00 0.00 H new ATOM 0 HG12 ILE A 16 46.491 21.391 1.134 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.524 20.098 0.556 1.00 0.00 H new ATOM 0 HG21 ILE A 16 48.659 23.611 1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.391 24.159 -0.523 1.00 0.00 H new ATOM 0 HG23 ILE A 16 47.002 23.787 0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 16 48.009 20.610 2.936 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.420 20.985 1.920 1.00 0.00 H new ATOM 0 HD13 ILE A 16 48.372 22.298 2.506 1.00 0.00 H new ATOM 249 N HIS A 17 49.100 22.621 -2.756 1.00 0.00 N ATOM 250 CA HIS A 17 49.772 23.307 -3.863 1.00 0.00 C ATOM 251 C HIS A 17 51.178 22.741 -4.063 1.00 0.00 C ATOM 252 O HIS A 17 52.111 23.466 -4.409 1.00 0.00 O ATOM 253 CB HIS A 17 49.849 24.813 -3.577 1.00 0.00 C ATOM 254 CG HIS A 17 48.486 25.433 -3.732 1.00 0.00 C ATOM 255 ND1 HIS A 17 47.781 25.948 -2.655 1.00 0.00 N ATOM 256 CD2 HIS A 17 47.686 25.628 -4.831 1.00 0.00 C ATOM 257 CE1 HIS A 17 46.613 26.423 -3.124 1.00 0.00 C ATOM 258 NE2 HIS A 17 46.505 26.253 -4.444 1.00 0.00 N ATOM 0 H HIS A 17 49.725 22.147 -2.104 1.00 0.00 H new ATOM 0 HA HIS A 17 49.197 23.146 -4.775 1.00 0.00 H new ATOM 0 HB2 HIS A 17 50.222 24.982 -2.567 1.00 0.00 H new ATOM 0 HB3 HIS A 17 50.554 25.287 -4.261 1.00 0.00 H new ATOM 0 HD2 HIS A 17 47.936 25.340 -5.842 1.00 0.00 H new ATOM 0 HE1 HIS A 17 45.856 26.885 -2.508 1.00 0.00 H new ATOM 0 HE2 HIS A 17 45.724 26.524 -5.041 1.00 0.00 H new ATOM 266 N GLY A 18 51.315 21.438 -3.826 1.00 0.00 N ATOM 267 CA GLY A 18 52.591 20.745 -3.955 1.00 0.00 C ATOM 268 C GLY A 18 52.890 20.002 -2.677 1.00 0.00 C ATOM 269 O GLY A 18 53.261 18.828 -2.683 1.00 0.00 O ATOM 0 H GLY A 18 50.544 20.835 -3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 18 52.556 20.049 -4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 18 53.386 21.460 -4.167 1.00 0.00 H new ATOM 273 N MET A 19 52.673 20.715 -1.581 1.00 0.00 N ATOM 274 CA MET A 19 52.857 20.193 -0.232 1.00 0.00 C ATOM 275 C MET A 19 53.028 21.361 0.725 1.00 0.00 C ATOM 276 O MET A 19 54.134 21.837 0.975 1.00 0.00 O ATOM 277 CB MET A 19 54.005 19.135 -0.164 1.00 0.00 C ATOM 278 CG MET A 19 54.680 19.105 1.217 1.00 0.00 C ATOM 279 SD MET A 19 55.504 17.508 1.450 1.00 0.00 S ATOM 280 CE MET A 19 57.070 17.939 0.649 1.00 0.00 C ATOM 0 H MET A 19 52.360 21.686 -1.603 1.00 0.00 H new ATOM 0 HA MET A 19 51.970 19.640 0.078 1.00 0.00 H new ATOM 0 HB2 MET A 19 53.602 18.148 -0.392 1.00 0.00 H new ATOM 0 HB3 MET A 19 54.750 19.359 -0.927 1.00 0.00 H new ATOM 0 HG2 MET A 19 55.404 19.916 1.298 1.00 0.00 H new ATOM 0 HG3 MET A 19 53.938 19.262 2.000 1.00 0.00 H new ATOM 0 HE1 MET A 19 57.742 17.082 0.679 1.00 0.00 H new ATOM 0 HE2 MET A 19 56.884 18.218 -0.388 1.00 0.00 H new ATOM 0 HE3 MET A 19 57.528 18.778 1.173 1.00 0.00 H new ATOM 290 N ILE A 20 51.880 21.869 1.196 1.00 0.00 N ATOM 291 CA ILE A 20 51.878 23.044 2.053 1.00 0.00 C ATOM 292 C ILE A 20 52.494 24.145 1.213 1.00 0.00 C ATOM 293 O ILE A 20 53.058 25.118 1.709 1.00 0.00 O ATOM 294 CB ILE A 20 52.697 22.827 3.353 1.00 0.00 C ATOM 295 CG1 ILE A 20 52.354 21.453 3.949 1.00 0.00 C ATOM 296 CG2 ILE A 20 52.356 23.922 4.381 1.00 0.00 C ATOM 297 CD1 ILE A 20 53.218 21.189 5.188 1.00 0.00 C ATOM 0 H ILE A 20 50.957 21.485 0.997 1.00 0.00 H new ATOM 0 HA ILE A 20 50.867 23.283 2.383 1.00 0.00 H new ATOM 0 HB ILE A 20 53.760 22.874 3.115 1.00 0.00 H new ATOM 0 HG12 ILE A 20 51.298 21.417 4.217 1.00 0.00 H new ATOM 0 HG13 ILE A 20 52.521 20.673 3.206 1.00 0.00 H new ATOM 0 HG21 ILE A 20 52.936 23.761 5.290 1.00 0.00 H new ATOM 0 HG22 ILE A 20 52.598 24.900 3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 20 51.293 23.881 4.617 1.00 0.00 H new ATOM 0 HD11 ILE A 20 52.969 20.213 5.604 1.00 0.00 H new ATOM 0 HD12 ILE A 20 54.271 21.205 4.907 1.00 0.00 H new ATOM 0 HD13 ILE A 20 53.029 21.961 5.934 1.00 0.00 H new ATOM 309 N GLN A 21 52.423 23.895 -0.097 1.00 0.00 N ATOM 310 CA GLN A 21 53.014 24.768 -1.107 1.00 0.00 C ATOM 311 C GLN A 21 54.431 24.276 -1.288 1.00 0.00 C ATOM 312 O GLN A 21 55.368 25.041 -1.513 1.00 0.00 O ATOM 313 CB GLN A 21 52.990 26.254 -0.679 1.00 0.00 C ATOM 314 CG GLN A 21 53.053 27.158 -1.917 1.00 0.00 C ATOM 315 CD GLN A 21 53.021 28.624 -1.482 1.00 0.00 C ATOM 316 OE1 GLN A 21 54.046 29.205 -1.186 1.00 0.00 O ATOM 317 NE2 GLN A 21 51.877 29.251 -1.429 1.00 0.00 N ATOM 0 H GLN A 21 51.952 23.078 -0.485 1.00 0.00 H new ATOM 0 HA GLN A 21 52.447 24.727 -2.037 1.00 0.00 H new ATOM 0 HB2 GLN A 21 52.083 26.463 -0.112 1.00 0.00 H new ATOM 0 HB3 GLN A 21 53.833 26.465 -0.021 1.00 0.00 H new ATOM 0 HG2 GLN A 21 53.963 26.955 -2.482 1.00 0.00 H new ATOM 0 HG3 GLN A 21 52.213 26.946 -2.578 1.00 0.00 H new ATOM 0 HE21 GLN A 21 51.016 28.763 -1.677 1.00 0.00 H new ATOM 0 HE22 GLN A 21 51.844 30.228 -1.139 1.00 0.00 H new ATOM 326 N ASN A 22 54.554 22.959 -1.133 1.00 0.00 N ATOM 327 CA ASN A 22 55.829 22.276 -1.217 1.00 0.00 C ATOM 328 C ASN A 22 56.881 23.043 -0.449 1.00 0.00 C ATOM 329 O ASN A 22 57.905 23.464 -0.988 1.00 0.00 O ATOM 330 CB ASN A 22 56.212 22.044 -2.669 1.00 0.00 C ATOM 331 CG ASN A 22 56.146 23.360 -3.446 1.00 0.00 C ATOM 332 OD1 ASN A 22 55.030 23.708 -4.024 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 57.123 24.080 -3.527 1.00 0.00 N flip ATOM 0 H ASN A 22 53.765 22.340 -0.945 1.00 0.00 H new ATOM 0 HA ASN A 22 55.748 21.293 -0.753 1.00 0.00 H new ATOM 0 HB2 ASN A 22 57.218 21.629 -2.726 1.00 0.00 H new ATOM 0 HB3 ASN A 22 55.540 21.313 -3.118 1.00 0.00 H new ATOM 0 HD21 ASN A 22 57.996 23.808 -3.075 1.00 0.00 H new ATOM 0 HD22 ASN A 22 57.069 24.956 -4.047 1.00 0.00 H new