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 Single : A 11 HIS : no HD1:sc= -0.645 X(o=-0.64,f=-0.66) USER MOD Single : A 17 HIS : no HE2:sc= -1.05! C(o=-1!,f=-3.6!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.395 X(o=-0.39,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0612 F(o=-0.63,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.419 12.136 -2.287 1.00 0.00 N ATOM 120 CA GLY A 8 53.910 12.416 -0.987 1.00 0.00 C ATOM 121 C GLY A 8 52.444 12.070 -0.855 1.00 0.00 C ATOM 122 O GLY A 8 51.569 12.925 -0.994 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.481 11.855 -0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.052 13.473 -0.764 1.00 0.00 H new ATOM 126 N ALA A 9 52.188 10.795 -0.586 1.00 0.00 N ATOM 127 CA ALA A 9 50.829 10.304 -0.432 1.00 0.00 C ATOM 128 C ALA A 9 49.988 10.659 -1.654 1.00 0.00 C ATOM 129 O ALA A 9 48.851 11.114 -1.525 1.00 0.00 O ATOM 130 CB ALA A 9 50.201 10.892 0.821 1.00 0.00 C ATOM 0 H ALA A 9 52.908 10.082 -0.470 1.00 0.00 H new ATOM 0 HA ALA A 9 50.862 9.219 -0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.183 10.518 0.927 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.787 10.601 1.693 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.182 11.979 0.743 1.00 0.00 H new ATOM 136 N ILE A 10 50.559 10.438 -2.839 1.00 0.00 N ATOM 137 CA ILE A 10 49.873 10.727 -4.103 1.00 0.00 C ATOM 138 C ILE A 10 49.844 12.244 -4.345 1.00 0.00 C ATOM 139 O ILE A 10 50.046 12.707 -5.467 1.00 0.00 O ATOM 140 CB ILE A 10 48.413 10.108 -4.118 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.241 9.142 -5.316 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.311 11.184 -4.165 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.249 9.904 -6.657 1.00 0.00 C ATOM 0 H ILE A 10 51.499 10.058 -2.952 1.00 0.00 H new ATOM 0 HA ILE A 10 50.426 10.258 -4.917 1.00 0.00 H new ATOM 0 HB ILE A 10 48.302 9.561 -3.182 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.044 8.405 -5.310 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.304 8.594 -5.212 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.333 10.703 -4.174 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.392 11.826 -3.288 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.428 11.785 -5.067 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.126 9.197 -7.478 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.430 10.623 -6.672 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.196 10.431 -6.770 1.00 0.00 H new ATOM 155 N HIS A 11 49.589 13.000 -3.283 1.00 0.00 N ATOM 156 CA HIS A 11 49.528 14.453 -3.372 1.00 0.00 C ATOM 157 C HIS A 11 49.378 15.044 -1.977 1.00 0.00 C ATOM 158 O HIS A 11 49.229 16.254 -1.810 1.00 0.00 O ATOM 159 CB HIS A 11 48.336 14.878 -4.234 1.00 0.00 C ATOM 160 CG HIS A 11 48.315 16.376 -4.357 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.352 17.085 -4.943 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.389 17.315 -3.973 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.029 18.389 -4.897 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.843 18.586 -4.315 1.00 0.00 N ATOM 0 H HIS A 11 49.421 12.629 -2.348 1.00 0.00 H new ATOM 0 HA HIS A 11 50.448 14.818 -3.829 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.407 14.422 -5.222 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.406 14.526 -3.787 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.452 17.100 -3.481 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.653 19.181 -5.284 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.371 19.476 -4.155 1.00 0.00 H new ATOM 172 N GLY A 12 49.406 14.164 -0.975 1.00 0.00 N ATOM 173 CA GLY A 12 49.262 14.562 0.420 1.00 0.00 C ATOM 174 C GLY A 12 48.117 13.817 1.075 1.00 0.00 C ATOM 175 O GLY A 12 47.611 14.225 2.121 1.00 0.00 O ATOM 0 H GLY A 12 49.529 13.160 -1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.188 14.361 0.958 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.085 15.636 0.480 1.00 0.00 H new ATOM 179 N GLY A 13 47.703 12.720 0.445 1.00 0.00 N ATOM 180 CA GLY A 13 46.608 11.923 0.963 1.00 0.00 C ATOM 181 C GLY A 13 45.335 12.730 1.058 1.00 0.00 C ATOM 182 O GLY A 13 44.850 13.016 2.153 1.00 0.00 O ATOM 0 H GLY A 13 48.111 12.369 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.446 11.061 0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.871 11.538 1.948 1.00 0.00 H new ATOM 186 N ARG A 14 44.790 13.102 -0.095 1.00 0.00 N ATOM 187 CA ARG A 14 43.560 13.887 -0.119 1.00 0.00 C ATOM 188 C ARG A 14 42.965 13.934 -1.523 1.00 0.00 C ATOM 189 O ARG A 14 41.819 14.332 -1.701 1.00 0.00 O ATOM 190 CB ARG A 14 43.836 15.307 0.401 1.00 0.00 C ATOM 191 CG ARG A 14 44.630 16.130 -0.641 1.00 0.00 C ATOM 192 CD ARG A 14 43.719 16.655 -1.784 1.00 0.00 C ATOM 193 NE ARG A 14 44.025 18.092 -2.030 1.00 0.00 N ATOM 194 CZ ARG A 14 43.366 18.755 -2.941 1.00 0.00 C ATOM 195 NH1 ARG A 14 42.254 18.271 -3.423 1.00 0.00 N ATOM 196 NH2 ARG A 14 43.820 19.901 -3.370 1.00 0.00 N ATOM 0 H ARG A 14 45.173 12.877 -1.013 1.00 0.00 H new ATOM 0 HA ARG A 14 42.831 13.407 0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 14 42.893 15.807 0.624 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.397 15.255 1.334 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.113 16.973 -0.146 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.422 15.512 -1.064 1.00 0.00 H new ATOM 0 HD2 ARG A 14 43.883 16.075 -2.692 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.670 16.535 -1.514 1.00 0.00 H new ATOM 0 HE ARG A 14 44.751 18.559 -1.486 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.900 17.375 -3.088 1.00 0.00 H new ATOM 0 HH12 ARG A 14 41.739 18.789 -4.135 1.00 0.00 H new ATOM 0 HH21 ARG A 14 44.690 20.278 -2.993 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.305 20.419 -4.082 1.00 0.00 H new ATOM 210 N PHE A 15 43.745 13.533 -2.519 1.00 0.00 N ATOM 211 CA PHE A 15 43.259 13.537 -3.898 1.00 0.00 C ATOM 212 C PHE A 15 42.306 12.368 -4.086 1.00 0.00 C ATOM 213 O PHE A 15 41.391 12.408 -4.908 1.00 0.00 O ATOM 214 CB PHE A 15 44.430 13.424 -4.875 1.00 0.00 C ATOM 215 CG PHE A 15 43.931 13.625 -6.292 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.951 12.555 -7.218 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.441 14.889 -6.689 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.482 12.751 -8.535 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.973 15.084 -8.007 1.00 0.00 C ATOM 220 CZ PHE A 15 42.994 14.015 -8.929 1.00 0.00 C ATOM 0 H PHE A 15 44.704 13.205 -2.404 1.00 0.00 H new ATOM 0 HA PHE A 15 42.738 14.473 -4.098 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.189 14.169 -4.637 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.903 12.446 -4.780 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.325 11.588 -6.917 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.424 15.707 -5.984 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.497 11.934 -9.241 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.599 16.051 -8.310 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.636 14.165 -9.937 1.00 0.00 H new ATOM 230 N ILE A 16 42.531 11.338 -3.282 1.00 0.00 N ATOM 231 CA ILE A 16 41.708 10.138 -3.296 1.00 0.00 C ATOM 232 C ILE A 16 41.837 9.457 -1.940 1.00 0.00 C ATOM 233 O ILE A 16 42.140 8.267 -1.850 1.00 0.00 O ATOM 234 CB ILE A 16 42.151 9.153 -4.400 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.674 8.972 -4.334 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.754 9.700 -5.777 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.124 7.875 -5.308 1.00 0.00 C ATOM 0 H ILE A 16 43.290 11.311 -2.601 1.00 0.00 H new ATOM 0 HA ILE A 16 40.676 10.425 -3.500 1.00 0.00 H new ATOM 0 HB ILE A 16 41.661 8.191 -4.247 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.169 9.911 -4.580 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.972 8.711 -3.319 1.00 0.00 H new ATOM 0 HG21 ILE A 16 42.069 9.000 -6.551 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.672 9.826 -5.820 1.00 0.00 H new ATOM 0 HG23 ILE A 16 42.238 10.663 -5.939 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.206 7.758 -5.250 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.643 6.934 -5.043 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.843 8.153 -6.324 1.00 0.00 H new ATOM 249 N HIS A 17 41.608 10.238 -0.883 1.00 0.00 N ATOM 250 CA HIS A 17 41.701 9.737 0.489 1.00 0.00 C ATOM 251 C HIS A 17 40.578 10.330 1.322 1.00 0.00 C ATOM 252 O HIS A 17 40.132 9.726 2.298 1.00 0.00 O ATOM 253 CB HIS A 17 43.054 10.111 1.102 1.00 0.00 C ATOM 254 CG HIS A 17 43.225 9.406 2.420 1.00 0.00 C ATOM 255 ND1 HIS A 17 42.286 8.508 2.905 1.00 0.00 N ATOM 256 CD2 HIS A 17 44.220 9.455 3.365 1.00 0.00 C ATOM 257 CE1 HIS A 17 42.732 8.058 4.091 1.00 0.00 C ATOM 258 NE2 HIS A 17 43.906 8.604 4.419 1.00 0.00 N ATOM 0 H HIS A 17 41.356 11.224 -0.952 1.00 0.00 H new ATOM 0 HA HIS A 17 41.612 8.651 0.477 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.861 9.834 0.423 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.114 11.190 1.245 1.00 0.00 H new ATOM 0 HD1 HIS A 17 41.416 8.238 2.446 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.111 10.062 3.300 1.00 0.00 H new ATOM 0 HE1 HIS A 17 42.205 7.342 4.704 1.00 0.00 H new ATOM 266 N GLY A 18 40.093 11.505 0.912 1.00 0.00 N ATOM 267 CA GLY A 18 38.989 12.146 1.615 1.00 0.00 C ATOM 268 C GLY A 18 37.913 11.135 1.897 1.00 0.00 C ATOM 269 O GLY A 18 37.354 11.057 2.993 1.00 0.00 O ATOM 0 H GLY A 18 40.445 12.023 0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 18 39.344 12.583 2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 18 38.587 12.961 1.014 1.00 0.00 H new ATOM 273 N MET A 19 37.663 10.355 0.868 1.00 0.00 N ATOM 274 CA MET A 19 36.680 9.295 0.887 1.00 0.00 C ATOM 275 C MET A 19 36.727 8.616 -0.428 1.00 0.00 C ATOM 276 O MET A 19 35.768 7.968 -0.842 1.00 0.00 O ATOM 277 CB MET A 19 35.263 9.852 1.162 1.00 0.00 C ATOM 278 CG MET A 19 34.347 8.747 1.709 1.00 0.00 C ATOM 279 SD MET A 19 34.724 8.463 3.456 1.00 0.00 S ATOM 280 CE MET A 19 33.402 7.271 3.783 1.00 0.00 C ATOM 0 H MET A 19 38.149 10.442 -0.025 1.00 0.00 H new ATOM 0 HA MET A 19 36.906 8.592 1.689 1.00 0.00 H new ATOM 0 HB2 MET A 19 35.321 10.672 1.878 1.00 0.00 H new ATOM 0 HB3 MET A 19 34.842 10.260 0.243 1.00 0.00 H new ATOM 0 HG2 MET A 19 33.302 9.035 1.593 1.00 0.00 H new ATOM 0 HG3 MET A 19 34.489 7.828 1.141 1.00 0.00 H new ATOM 0 HE1 MET A 19 33.447 6.955 4.825 1.00 0.00 H new ATOM 0 HE2 MET A 19 32.436 7.736 3.586 1.00 0.00 H new ATOM 0 HE3 MET A 19 33.526 6.404 3.135 1.00 0.00 H new ATOM 290 N ILE A 20 37.806 8.891 -1.162 1.00 0.00 N ATOM 291 CA ILE A 20 37.887 8.413 -2.516 1.00 0.00 C ATOM 292 C ILE A 20 36.745 9.121 -3.238 1.00 0.00 C ATOM 293 O ILE A 20 36.593 9.031 -4.456 1.00 0.00 O ATOM 294 CB ILE A 20 37.722 6.872 -2.625 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.541 6.170 -1.516 1.00 0.00 C ATOM 296 CG2 ILE A 20 38.167 6.388 -4.020 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.973 6.720 -1.442 1.00 0.00 C ATOM 0 H ILE A 20 38.610 9.430 -0.840 1.00 0.00 H new ATOM 0 HA ILE A 20 38.867 8.623 -2.944 1.00 0.00 H new ATOM 0 HB ILE A 20 36.671 6.617 -2.491 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.047 6.308 -0.554 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.571 5.097 -1.708 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.047 5.307 -4.085 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.555 6.868 -4.784 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.214 6.647 -4.178 1.00 0.00 H new ATOM 0 HD11 ILE A 20 40.520 6.205 -0.653 1.00 0.00 H new ATOM 0 HD12 ILE A 20 40.475 6.558 -2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.942 7.788 -1.225 1.00 0.00 H new ATOM 309 N GLN A 21 35.929 9.835 -2.419 1.00 0.00 N ATOM 310 CA GLN A 21 34.772 10.574 -2.929 1.00 0.00 C ATOM 311 C GLN A 21 34.665 11.967 -2.300 1.00 0.00 C ATOM 312 O GLN A 21 33.846 12.776 -2.739 1.00 0.00 O ATOM 313 CB GLN A 21 33.493 9.789 -2.635 1.00 0.00 C ATOM 314 CG GLN A 21 33.575 8.412 -3.297 1.00 0.00 C ATOM 315 CD GLN A 21 32.264 7.657 -3.069 1.00 0.00 C ATOM 316 OE1 GLN A 21 32.273 6.493 -2.723 1.00 0.00 O ATOM 317 NE2 GLN A 21 31.129 8.275 -3.249 1.00 0.00 N ATOM 0 H GLN A 21 36.060 9.907 -1.410 1.00 0.00 H new ATOM 0 HA GLN A 21 34.903 10.697 -4.004 1.00 0.00 H new ATOM 0 HB2 GLN A 21 33.360 9.679 -1.559 1.00 0.00 H new ATOM 0 HB3 GLN A 21 32.626 10.333 -3.009 1.00 0.00 H new ATOM 0 HG2 GLN A 21 33.763 8.521 -4.365 1.00 0.00 H new ATOM 0 HG3 GLN A 21 34.409 7.847 -2.882 1.00 0.00 H new ATOM 0 HE21 GLN A 21 31.121 9.253 -3.540 1.00 0.00 H new ATOM 0 HE22 GLN A 21 30.250 7.780 -3.099 1.00 0.00 H new ATOM 326 N ASN A 22 35.492 12.260 -1.281 1.00 0.00 N ATOM 327 CA ASN A 22 35.465 13.575 -0.625 1.00 0.00 C ATOM 328 C ASN A 22 36.787 14.282 -0.872 1.00 0.00 C ATOM 329 O ASN A 22 36.910 15.493 -0.685 1.00 0.00 O ATOM 330 CB ASN A 22 35.242 13.406 0.882 1.00 0.00 C ATOM 331 CG ASN A 22 34.926 14.765 1.513 1.00 0.00 C ATOM 332 OD1 ASN A 22 34.065 15.556 0.931 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 35.468 15.110 2.545 1.00 0.00 N flip ATOM 0 H ASN A 22 36.179 11.611 -0.899 1.00 0.00 H new ATOM 0 HA ASN A 22 34.648 14.168 -1.036 1.00 0.00 H new ATOM 0 HB2 ASN A 22 34.422 12.711 1.062 1.00 0.00 H new ATOM 0 HB3 ASN A 22 36.131 12.977 1.345 1.00 0.00 H new ATOM 0 HD21 ASN A 22 36.140 14.492 2.999 1.00 0.00 H new ATOM 0 HD22 ASN A 22 35.250 16.018 2.957 1.00 0.00 H new