USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 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 Set 1.1: A 21 GLN :FLIP amide:sc= -4.65! C(o=-15!,f=-12!) USER MOD Set 1.2: A 22 ASN : amide:sc= -6.95! C(o=-12!,f=-19!) USER MOD Single : A 11 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-2.4) USER MOD Single : A 17 HIS : no HE2:sc= -1.66! C(o=-1.7!,f=-3.2!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 55.332 11.923 -1.737 1.00 0.00 N ATOM 120 CA GLY A 8 54.887 11.953 -0.385 1.00 0.00 C ATOM 121 C GLY A 8 53.401 11.690 -0.269 1.00 0.00 C ATOM 122 O GLY A 8 52.614 12.594 0.010 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.433 11.207 0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.118 12.925 0.051 1.00 0.00 H new ATOM 126 N ALA A 9 53.034 10.435 -0.506 1.00 0.00 N ATOM 127 CA ALA A 9 51.646 10.005 -0.455 1.00 0.00 C ATOM 128 C ALA A 9 50.902 10.547 -1.666 1.00 0.00 C ATOM 129 O ALA A 9 50.102 11.471 -1.551 1.00 0.00 O ATOM 130 CB ALA A 9 50.989 10.468 0.846 1.00 0.00 C ATOM 0 H ALA A 9 53.691 9.690 -0.738 1.00 0.00 H new ATOM 0 HA ALA A 9 51.605 8.916 -0.477 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.951 10.137 0.867 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.523 10.041 1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.025 11.556 0.905 1.00 0.00 H new ATOM 136 N ILE A 10 51.193 9.966 -2.835 1.00 0.00 N ATOM 137 CA ILE A 10 50.578 10.389 -4.100 1.00 0.00 C ATOM 138 C ILE A 10 50.426 11.916 -4.141 1.00 0.00 C ATOM 139 O ILE A 10 51.424 12.636 -4.138 1.00 0.00 O ATOM 140 CB ILE A 10 49.202 9.687 -4.353 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.397 9.578 -3.045 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.432 8.271 -4.911 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.035 8.899 -3.310 1.00 0.00 C ATOM 0 H ILE A 10 51.855 9.196 -2.932 1.00 0.00 H new ATOM 0 HA ILE A 10 51.246 10.080 -4.904 1.00 0.00 H new ATOM 0 HB ILE A 10 48.642 10.287 -5.071 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.961 9.004 -2.310 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.240 10.570 -2.622 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.471 7.788 -5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.981 8.335 -5.850 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.007 7.686 -4.193 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.476 8.828 -2.377 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.468 9.490 -4.029 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.199 7.899 -3.711 1.00 0.00 H new ATOM 155 N HIS A 11 49.191 12.412 -4.179 1.00 0.00 N ATOM 156 CA HIS A 11 48.958 13.857 -4.219 1.00 0.00 C ATOM 157 C HIS A 11 48.891 14.411 -2.803 1.00 0.00 C ATOM 158 O HIS A 11 48.105 15.313 -2.516 1.00 0.00 O ATOM 159 CB HIS A 11 47.647 14.150 -4.949 1.00 0.00 C ATOM 160 CG HIS A 11 47.509 15.632 -5.165 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.535 16.520 -4.883 1.00 0.00 N ATOM 162 CD2 HIS A 11 46.470 16.396 -5.635 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.096 17.756 -5.185 1.00 0.00 C ATOM 164 NE2 HIS A 11 46.843 17.737 -5.648 1.00 0.00 N ATOM 0 H HIS A 11 48.344 11.844 -4.183 1.00 0.00 H new ATOM 0 HA HIS A 11 49.781 14.335 -4.751 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.628 13.630 -5.907 1.00 0.00 H new ATOM 0 HB3 HIS A 11 46.804 13.777 -4.367 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.509 16.015 -5.947 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.685 18.654 -5.067 1.00 0.00 H new ATOM 0 HE2 HIS A 11 46.281 18.534 -5.947 1.00 0.00 H new ATOM 172 N GLY A 12 49.711 13.855 -1.918 1.00 0.00 N ATOM 173 CA GLY A 12 49.724 14.292 -0.537 1.00 0.00 C ATOM 174 C GLY A 12 48.384 14.045 0.120 1.00 0.00 C ATOM 175 O GLY A 12 47.835 14.924 0.785 1.00 0.00 O ATOM 0 H GLY A 12 50.369 13.106 -2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.504 13.762 0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.967 15.354 -0.490 1.00 0.00 H new ATOM 179 N GLY A 13 47.847 12.845 -0.081 1.00 0.00 N ATOM 180 CA GLY A 13 46.558 12.501 0.483 1.00 0.00 C ATOM 181 C GLY A 13 45.493 13.471 0.031 1.00 0.00 C ATOM 182 O GLY A 13 44.810 14.087 0.849 1.00 0.00 O ATOM 0 H GLY A 13 48.285 12.103 -0.627 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.284 11.489 0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.620 12.505 1.571 1.00 0.00 H new ATOM 186 N ARG A 14 45.350 13.615 -1.288 1.00 0.00 N ATOM 187 CA ARG A 14 44.354 14.530 -1.852 1.00 0.00 C ATOM 188 C ARG A 14 43.798 13.963 -3.150 1.00 0.00 C ATOM 189 O ARG A 14 42.691 14.307 -3.564 1.00 0.00 O ATOM 190 CB ARG A 14 44.996 15.901 -2.108 1.00 0.00 C ATOM 191 CG ARG A 14 43.956 16.905 -2.643 1.00 0.00 C ATOM 192 CD ARG A 14 42.822 17.116 -1.624 1.00 0.00 C ATOM 193 NE ARG A 14 42.228 18.468 -1.820 1.00 0.00 N ATOM 194 CZ ARG A 14 41.339 18.918 -0.978 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.149 20.203 -0.853 1.00 0.00 N ATOM 196 NH2 ARG A 14 40.642 18.082 -0.257 1.00 0.00 N ATOM 0 H ARG A 14 45.906 13.114 -1.981 1.00 0.00 H new ATOM 0 HA ARG A 14 43.535 14.646 -1.142 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.432 16.281 -1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.810 15.797 -2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.441 17.858 -2.856 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.542 16.540 -3.583 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.058 16.349 -1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.207 17.019 -0.609 1.00 0.00 H new ATOM 0 HE ARG A 14 42.516 19.042 -2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.696 20.856 -1.414 1.00 0.00 H new ATOM 0 HH12 ARG A 14 40.454 20.554 -0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 14 40.793 17.078 -0.352 1.00 0.00 H new ATOM 0 HH22 ARG A 14 39.947 18.433 0.402 1.00 0.00 H new ATOM 210 N PHE A 15 44.568 13.087 -3.791 1.00 0.00 N ATOM 211 CA PHE A 15 44.128 12.479 -5.045 1.00 0.00 C ATOM 212 C PHE A 15 42.690 11.979 -4.916 1.00 0.00 C ATOM 213 O PHE A 15 41.986 11.818 -5.913 1.00 0.00 O ATOM 214 CB PHE A 15 45.050 11.310 -5.413 1.00 0.00 C ATOM 215 CG PHE A 15 44.851 10.936 -6.867 1.00 0.00 C ATOM 216 CD1 PHE A 15 45.406 11.746 -7.883 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.111 9.782 -7.211 1.00 0.00 C ATOM 218 CE1 PHE A 15 45.222 11.402 -9.240 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.928 9.438 -8.569 1.00 0.00 C ATOM 220 CZ PHE A 15 44.484 10.249 -9.583 1.00 0.00 C ATOM 0 H PHE A 15 45.487 12.785 -3.469 1.00 0.00 H new ATOM 0 HA PHE A 15 44.172 13.233 -5.831 1.00 0.00 H new ATOM 0 HB2 PHE A 15 46.090 11.586 -5.238 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.837 10.452 -4.775 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.971 12.628 -7.622 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.685 9.163 -6.435 1.00 0.00 H new ATOM 0 HE1 PHE A 15 45.646 12.022 -10.016 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.363 8.556 -8.832 1.00 0.00 H new ATOM 0 HZ PHE A 15 44.344 9.987 -10.621 1.00 0.00 H new ATOM 230 N ILE A 16 42.262 11.743 -3.671 1.00 0.00 N ATOM 231 CA ILE A 16 40.901 11.268 -3.390 1.00 0.00 C ATOM 232 C ILE A 16 40.216 12.211 -2.402 1.00 0.00 C ATOM 233 O ILE A 16 39.479 13.106 -2.816 1.00 0.00 O ATOM 234 CB ILE A 16 40.915 9.840 -2.808 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.661 8.901 -3.785 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.468 9.365 -2.627 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.035 7.572 -3.101 1.00 0.00 C ATOM 0 H ILE A 16 42.839 11.873 -2.840 1.00 0.00 H new ATOM 0 HA ILE A 16 40.350 11.252 -4.331 1.00 0.00 H new ATOM 0 HB ILE A 16 41.424 9.830 -1.844 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.033 8.702 -4.654 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.563 9.393 -4.149 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.465 8.356 -2.216 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.947 10.036 -1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 16 38.962 9.365 -3.592 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.558 6.932 -3.811 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.683 7.772 -2.247 1.00 0.00 H new ATOM 0 HD13 ILE A 16 41.129 7.071 -2.760 1.00 0.00 H new ATOM 249 N HIS A 17 40.456 12.031 -1.096 1.00 0.00 N ATOM 250 CA HIS A 17 39.836 12.910 -0.099 1.00 0.00 C ATOM 251 C HIS A 17 40.724 13.045 1.132 1.00 0.00 C ATOM 252 O HIS A 17 40.295 13.577 2.156 1.00 0.00 O ATOM 253 CB HIS A 17 38.470 12.355 0.313 1.00 0.00 C ATOM 254 CG HIS A 17 37.731 13.381 1.129 1.00 0.00 C ATOM 255 ND1 HIS A 17 37.808 13.421 2.513 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.894 14.411 0.770 1.00 0.00 C ATOM 257 CE1 HIS A 17 37.040 14.443 2.932 1.00 0.00 C ATOM 258 NE2 HIS A 17 36.460 15.079 1.910 1.00 0.00 N ATOM 0 H HIS A 17 41.060 11.303 -0.713 1.00 0.00 H new ATOM 0 HA HIS A 17 39.708 13.895 -0.547 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.890 12.094 -0.573 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.598 11.440 0.891 1.00 0.00 H new ATOM 0 HD1 HIS A 17 38.348 12.791 3.105 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.616 14.663 -0.243 1.00 0.00 H new ATOM 0 HE1 HIS A 17 36.908 14.716 3.969 1.00 0.00 H new ATOM 266 N GLY A 18 41.955 12.554 1.038 1.00 0.00 N ATOM 267 CA GLY A 18 42.862 12.627 2.163 1.00 0.00 C ATOM 268 C GLY A 18 42.288 11.881 3.338 1.00 0.00 C ATOM 269 O GLY A 18 42.137 12.434 4.426 1.00 0.00 O ATOM 0 H GLY A 18 42.338 12.108 0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.828 12.203 1.890 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.036 13.669 2.433 1.00 0.00 H new ATOM 273 N MET A 19 41.941 10.625 3.084 1.00 0.00 N ATOM 274 CA MET A 19 41.336 9.758 4.092 1.00 0.00 C ATOM 275 C MET A 19 41.200 8.378 3.521 1.00 0.00 C ATOM 276 O MET A 19 41.580 7.396 4.155 1.00 0.00 O ATOM 277 CB MET A 19 40.031 10.334 4.450 1.00 0.00 C ATOM 278 CG MET A 19 39.188 9.365 5.291 1.00 0.00 C ATOM 279 SD MET A 19 37.791 10.257 6.019 1.00 0.00 S ATOM 280 CE MET A 19 36.642 10.056 4.633 1.00 0.00 C ATOM 0 H MET A 19 42.070 10.178 2.176 1.00 0.00 H new ATOM 0 HA MET A 19 41.949 9.687 4.991 1.00 0.00 H new ATOM 0 HB2 MET A 19 40.183 11.259 5.006 1.00 0.00 H new ATOM 0 HB3 MET A 19 39.487 10.594 3.542 1.00 0.00 H new ATOM 0 HG2 MET A 19 38.826 8.546 4.669 1.00 0.00 H new ATOM 0 HG3 MET A 19 39.800 8.922 6.077 1.00 0.00 H new ATOM 0 HE1 MET A 19 35.695 10.541 4.872 1.00 0.00 H new ATOM 0 HE2 MET A 19 37.067 10.512 3.739 1.00 0.00 H new ATOM 0 HE3 MET A 19 36.471 8.995 4.453 1.00 0.00 H new ATOM 290 N ILE A 20 40.799 8.303 2.251 1.00 0.00 N ATOM 291 CA ILE A 20 40.821 7.011 1.599 1.00 0.00 C ATOM 292 C ILE A 20 42.316 6.717 1.508 1.00 0.00 C ATOM 293 O ILE A 20 42.766 5.603 1.239 1.00 0.00 O ATOM 294 CB ILE A 20 40.178 7.049 0.196 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.647 7.104 0.332 1.00 0.00 C ATOM 296 CG2 ILE A 20 40.565 5.787 -0.587 1.00 0.00 C ATOM 297 CD1 ILE A 20 38.235 8.221 1.298 1.00 0.00 C ATOM 0 H ILE A 20 40.472 9.085 1.683 1.00 0.00 H new ATOM 0 HA ILE A 20 40.250 6.256 2.139 1.00 0.00 H new ATOM 0 HB ILE A 20 40.534 7.932 -0.334 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.195 7.275 -0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.273 6.146 0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.109 5.818 -1.576 1.00 0.00 H new ATOM 0 HG22 ILE A 20 41.649 5.740 -0.689 1.00 0.00 H new ATOM 0 HG23 ILE A 20 40.212 4.905 -0.053 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.149 8.246 1.383 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.671 8.033 2.279 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.592 9.179 0.920 1.00 0.00 H new ATOM 309 N GLN A 21 43.057 7.803 1.820 1.00 0.00 N ATOM 310 CA GLN A 21 44.490 7.837 1.885 1.00 0.00 C ATOM 311 C GLN A 21 44.923 8.238 3.314 1.00 0.00 C ATOM 312 O GLN A 21 45.993 7.805 3.745 1.00 0.00 O ATOM 313 CB GLN A 21 45.029 8.853 0.859 1.00 0.00 C ATOM 314 CG GLN A 21 46.496 8.554 0.514 1.00 0.00 C ATOM 315 CD GLN A 21 47.376 8.771 1.745 1.00 0.00 C ATOM 316 OE1 GLN A 21 47.496 9.970 2.244 1.00 0.00 O flip ATOM 317 NE2 GLN A 21 47.964 7.839 2.258 1.00 0.00 N flip ATOM 0 H GLN A 21 42.632 8.704 2.038 1.00 0.00 H new ATOM 0 HA GLN A 21 44.896 6.853 1.650 1.00 0.00 H new ATOM 0 HB2 GLN A 21 44.423 8.818 -0.047 1.00 0.00 H new ATOM 0 HB3 GLN A 21 44.944 9.863 1.261 1.00 0.00 H new ATOM 0 HG2 GLN A 21 46.594 7.527 0.163 1.00 0.00 H new ATOM 0 HG3 GLN A 21 46.827 9.201 -0.298 1.00 0.00 H new ATOM 0 HE21 GLN A 21 47.871 6.901 1.869 1.00 0.00 H new ATOM 0 HE22 GLN A 21 48.550 7.995 3.078 1.00 0.00 H new ATOM 326 N ASN A 22 44.112 9.054 4.092 1.00 0.00 N ATOM 327 CA ASN A 22 44.563 9.413 5.467 1.00 0.00 C ATOM 328 C ASN A 22 43.753 8.672 6.529 1.00 0.00 C ATOM 329 O ASN A 22 43.774 9.037 7.705 1.00 0.00 O ATOM 330 CB ASN A 22 44.470 10.930 5.700 1.00 0.00 C ATOM 331 CG ASN A 22 44.948 11.668 4.449 1.00 0.00 C ATOM 332 OD1 ASN A 22 45.507 11.068 3.552 1.00 0.00 O ATOM 333 ND2 ASN A 22 44.754 12.955 4.351 1.00 0.00 N ATOM 0 H ASN A 22 43.213 9.441 3.805 1.00 0.00 H new ATOM 0 HA ASN A 22 45.606 9.109 5.555 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.442 11.211 5.931 1.00 0.00 H new ATOM 0 HB3 ASN A 22 45.079 11.215 6.558 1.00 0.00 H new ATOM 0 HD21 ASN A 22 45.071 13.457 3.522 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.285 13.459 5.104 1.00 0.00 H new