USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=0 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= -0.915 X(o=-0.91,f=-1.2) USER MOD Single : A 17 HIS : no HD1:sc= -2.89! C(o=-2.9!,f=-3.7!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.216 K(o=-0.22,f=-2.1!) USER MOD Single : A 22 ASN : amide:sc= -0.214 K(o=-0.21,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 53.002 11.406 -1.095 1.00 0.00 N ATOM 120 CA GLY A 8 52.357 10.859 0.047 1.00 0.00 C ATOM 121 C GLY A 8 51.320 9.819 -0.323 1.00 0.00 C ATOM 122 O GLY A 8 50.153 9.925 0.048 1.00 0.00 O ATOM 0 HA2 GLY A 8 53.103 10.409 0.702 1.00 0.00 H new ATOM 0 HA3 GLY A 8 51.880 11.660 0.611 1.00 0.00 H new ATOM 126 N ALA A 9 51.775 8.797 -1.048 1.00 0.00 N ATOM 127 CA ALA A 9 50.909 7.700 -1.474 1.00 0.00 C ATOM 128 C ALA A 9 49.791 8.197 -2.382 1.00 0.00 C ATOM 129 O ALA A 9 48.919 7.425 -2.776 1.00 0.00 O ATOM 130 CB ALA A 9 50.319 7.005 -0.255 1.00 0.00 C ATOM 0 H ALA A 9 52.744 8.707 -1.353 1.00 0.00 H new ATOM 0 HA ALA A 9 51.513 6.991 -2.041 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.674 6.188 -0.579 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.124 6.609 0.363 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.735 7.720 0.325 1.00 0.00 H new ATOM 136 N ILE A 10 49.828 9.482 -2.722 1.00 0.00 N ATOM 137 CA ILE A 10 48.800 10.066 -3.600 1.00 0.00 C ATOM 138 C ILE A 10 49.293 11.398 -4.179 1.00 0.00 C ATOM 139 O ILE A 10 49.885 11.437 -5.258 1.00 0.00 O ATOM 140 CB ILE A 10 47.448 10.310 -2.831 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.742 10.471 -1.330 1.00 0.00 C ATOM 142 CG2 ILE A 10 46.459 9.142 -3.037 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.499 10.980 -0.590 1.00 0.00 C ATOM 0 H ILE A 10 50.545 10.137 -2.412 1.00 0.00 H new ATOM 0 HA ILE A 10 48.617 9.353 -4.404 1.00 0.00 H new ATOM 0 HB ILE A 10 46.989 11.215 -3.228 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.056 9.515 -0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.568 11.168 -1.188 1.00 0.00 H new ATOM 0 HG21 ILE A 10 45.537 9.345 -2.492 1.00 0.00 H new ATOM 0 HG22 ILE A 10 46.237 9.036 -4.099 1.00 0.00 H new ATOM 0 HG23 ILE A 10 46.904 8.219 -2.666 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.726 11.088 0.471 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.203 11.946 -0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 10 45.683 10.268 -0.716 1.00 0.00 H new ATOM 155 N HIS A 11 49.029 12.488 -3.453 1.00 0.00 N ATOM 156 CA HIS A 11 49.432 13.825 -3.895 1.00 0.00 C ATOM 157 C HIS A 11 49.722 14.722 -2.695 1.00 0.00 C ATOM 158 O HIS A 11 49.561 15.940 -2.765 1.00 0.00 O ATOM 159 CB HIS A 11 48.317 14.446 -4.738 1.00 0.00 C ATOM 160 CG HIS A 11 48.788 15.754 -5.311 1.00 0.00 C ATOM 161 ND1 HIS A 11 50.098 15.953 -5.722 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.136 16.939 -5.552 1.00 0.00 C ATOM 163 CE1 HIS A 11 50.192 17.214 -6.181 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.024 17.859 -6.101 1.00 0.00 N ATOM 0 H HIS A 11 48.539 12.471 -2.559 1.00 0.00 H new ATOM 0 HA HIS A 11 50.339 13.735 -4.493 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.033 13.766 -5.542 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.429 14.604 -4.126 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.093 17.128 -5.347 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.101 17.652 -6.567 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.826 18.819 -6.382 1.00 0.00 H new ATOM 172 N GLY A 12 50.152 14.112 -1.592 1.00 0.00 N ATOM 173 CA GLY A 12 50.465 14.861 -0.385 1.00 0.00 C ATOM 174 C GLY A 12 49.221 15.208 0.409 1.00 0.00 C ATOM 175 O GLY A 12 49.129 16.287 0.995 1.00 0.00 O ATOM 0 H GLY A 12 50.290 13.104 -1.513 1.00 0.00 H new ATOM 0 HA2 GLY A 12 51.141 14.277 0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.991 15.777 -0.653 1.00 0.00 H new ATOM 179 N GLY A 13 48.261 14.289 0.431 1.00 0.00 N ATOM 180 CA GLY A 13 47.026 14.511 1.161 1.00 0.00 C ATOM 181 C GLY A 13 46.218 15.654 0.580 1.00 0.00 C ATOM 182 O GLY A 13 45.700 16.496 1.313 1.00 0.00 O ATOM 0 H GLY A 13 48.317 13.389 -0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.428 13.600 1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.256 14.724 2.205 1.00 0.00 H new ATOM 186 N ARG A 14 46.105 15.680 -0.750 1.00 0.00 N ATOM 187 CA ARG A 14 45.349 16.728 -1.445 1.00 0.00 C ATOM 188 C ARG A 14 44.407 16.102 -2.468 1.00 0.00 C ATOM 189 O ARG A 14 43.436 16.726 -2.897 1.00 0.00 O ATOM 190 CB ARG A 14 46.309 17.685 -2.163 1.00 0.00 C ATOM 191 CG ARG A 14 47.334 18.256 -1.170 1.00 0.00 C ATOM 192 CD ARG A 14 46.667 19.254 -0.214 1.00 0.00 C ATOM 193 NE ARG A 14 47.716 20.085 0.441 1.00 0.00 N ATOM 194 CZ ARG A 14 48.528 19.546 1.310 1.00 0.00 C ATOM 195 NH1 ARG A 14 48.142 18.517 2.014 1.00 0.00 N ATOM 196 NH2 ARG A 14 49.727 20.035 1.474 1.00 0.00 N ATOM 0 H ARG A 14 46.527 14.988 -1.369 1.00 0.00 H new ATOM 0 HA ARG A 14 44.769 17.283 -0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 14 46.825 17.159 -2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.747 18.497 -2.623 1.00 0.00 H new ATOM 0 HG2 ARG A 14 47.786 17.445 -0.599 1.00 0.00 H new ATOM 0 HG3 ARG A 14 48.139 18.749 -1.714 1.00 0.00 H new ATOM 0 HD2 ARG A 14 45.972 19.891 -0.761 1.00 0.00 H new ATOM 0 HD3 ARG A 14 46.086 18.721 0.539 1.00 0.00 H new ATOM 0 HE ARG A 14 47.800 21.075 0.211 1.00 0.00 H new ATOM 0 HH11 ARG A 14 47.206 18.133 1.885 1.00 0.00 H new ATOM 0 HH12 ARG A 14 48.777 18.096 2.693 1.00 0.00 H new ATOM 0 HH21 ARG A 14 50.030 20.838 0.923 1.00 0.00 H new ATOM 0 HH22 ARG A 14 50.361 19.614 2.153 1.00 0.00 H new ATOM 210 N PHE A 15 44.698 14.864 -2.855 1.00 0.00 N ATOM 211 CA PHE A 15 43.868 14.163 -3.827 1.00 0.00 C ATOM 212 C PHE A 15 42.474 13.916 -3.257 1.00 0.00 C ATOM 213 O PHE A 15 41.491 13.865 -3.996 1.00 0.00 O ATOM 214 CB PHE A 15 44.514 12.829 -4.204 1.00 0.00 C ATOM 215 CG PHE A 15 43.746 12.203 -5.348 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.810 12.782 -6.634 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.966 11.043 -5.135 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.095 12.203 -7.706 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.252 10.465 -6.207 1.00 0.00 C ATOM 220 CZ PHE A 15 42.318 11.045 -7.492 1.00 0.00 C ATOM 0 H PHE A 15 45.496 14.329 -2.513 1.00 0.00 H new ATOM 0 HA PHE A 15 43.780 14.784 -4.718 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.554 12.985 -4.492 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.518 12.159 -3.344 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.406 13.668 -6.798 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.916 10.599 -4.152 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.143 12.647 -8.689 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.656 9.579 -6.044 1.00 0.00 H new ATOM 0 HZ PHE A 15 41.773 10.602 -8.312 1.00 0.00 H new ATOM 230 N ILE A 16 42.399 13.767 -1.939 1.00 0.00 N ATOM 231 CA ILE A 16 41.121 13.530 -1.278 1.00 0.00 C ATOM 232 C ILE A 16 41.283 13.649 0.239 1.00 0.00 C ATOM 233 O ILE A 16 41.015 12.719 0.994 1.00 0.00 O ATOM 234 CB ILE A 16 40.553 12.141 -1.672 1.00 0.00 C ATOM 235 CG1 ILE A 16 39.248 11.829 -0.883 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.610 11.055 -1.416 1.00 0.00 C ATOM 237 CD1 ILE A 16 38.315 10.955 -1.732 1.00 0.00 C ATOM 0 H ILE A 16 43.202 13.806 -1.311 1.00 0.00 H new ATOM 0 HA ILE A 16 40.409 14.287 -1.606 1.00 0.00 H new ATOM 0 HB ILE A 16 40.306 12.154 -2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 16 39.490 11.318 0.049 1.00 0.00 H new ATOM 0 HG13 ILE A 16 38.745 12.758 -0.615 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.206 10.082 -1.694 1.00 0.00 H new ATOM 0 HG22 ILE A 16 42.498 11.264 -2.013 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.877 11.049 -0.359 1.00 0.00 H new ATOM 0 HD11 ILE A 16 37.405 10.742 -1.171 1.00 0.00 H new ATOM 0 HD12 ILE A 16 38.060 11.482 -2.651 1.00 0.00 H new ATOM 0 HD13 ILE A 16 38.817 10.019 -1.978 1.00 0.00 H new ATOM 249 N HIS A 17 41.728 14.824 0.670 1.00 0.00 N ATOM 250 CA HIS A 17 41.934 15.101 2.090 1.00 0.00 C ATOM 251 C HIS A 17 42.033 16.608 2.298 1.00 0.00 C ATOM 252 O HIS A 17 41.874 17.111 3.410 1.00 0.00 O ATOM 253 CB HIS A 17 43.224 14.427 2.583 1.00 0.00 C ATOM 254 CG HIS A 17 43.016 12.940 2.694 1.00 0.00 C ATOM 255 ND1 HIS A 17 42.025 12.389 3.492 1.00 0.00 N ATOM 256 CD2 HIS A 17 43.662 11.876 2.112 1.00 0.00 C ATOM 257 CE1 HIS A 17 42.102 11.052 3.370 1.00 0.00 C ATOM 258 NE2 HIS A 17 43.082 10.686 2.541 1.00 0.00 N ATOM 0 H HIS A 17 41.955 15.605 0.054 1.00 0.00 H new ATOM 0 HA HIS A 17 41.092 14.704 2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.041 14.638 1.893 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.511 14.836 3.552 1.00 0.00 H new ATOM 0 HD2 HIS A 17 44.493 11.952 1.426 1.00 0.00 H new ATOM 0 HE1 HIS A 17 41.450 10.359 3.881 1.00 0.00 H new ATOM 0 HE2 HIS A 17 43.349 9.737 2.278 1.00 0.00 H new ATOM 266 N GLY A 18 42.290 17.316 1.202 1.00 0.00 N ATOM 267 CA GLY A 18 42.407 18.764 1.220 1.00 0.00 C ATOM 268 C GLY A 18 42.003 19.344 -0.119 1.00 0.00 C ATOM 269 O GLY A 18 42.776 20.062 -0.753 1.00 0.00 O ATOM 0 H GLY A 18 42.422 16.900 0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.776 19.176 2.007 1.00 0.00 H new ATOM 0 HA3 GLY A 18 43.433 19.049 1.452 1.00 0.00 H new ATOM 273 N MET A 19 40.784 18.998 -0.540 1.00 0.00 N ATOM 274 CA MET A 19 40.218 19.441 -1.823 1.00 0.00 C ATOM 275 C MET A 19 38.810 18.911 -1.932 1.00 0.00 C ATOM 276 O MET A 19 37.843 19.664 -1.943 1.00 0.00 O ATOM 277 CB MET A 19 41.041 18.870 -2.902 1.00 0.00 C ATOM 278 CG MET A 19 40.545 19.327 -4.277 1.00 0.00 C ATOM 279 SD MET A 19 41.662 18.705 -5.557 1.00 0.00 S ATOM 280 CE MET A 19 40.636 19.139 -6.983 1.00 0.00 C ATOM 0 H MET A 19 40.157 18.401 -0.001 1.00 0.00 H new ATOM 0 HA MET A 19 40.207 20.529 -1.893 1.00 0.00 H new ATOM 0 HB2 MET A 19 42.080 19.171 -2.769 1.00 0.00 H new ATOM 0 HB3 MET A 19 41.015 17.782 -2.846 1.00 0.00 H new ATOM 0 HG2 MET A 19 39.534 18.959 -4.452 1.00 0.00 H new ATOM 0 HG3 MET A 19 40.500 20.415 -4.316 1.00 0.00 H new ATOM 0 HE1 MET A 19 41.143 18.839 -7.900 1.00 0.00 H new ATOM 0 HE2 MET A 19 39.678 18.624 -6.912 1.00 0.00 H new ATOM 0 HE3 MET A 19 40.469 20.216 -6.996 1.00 0.00 H new ATOM 290 N ILE A 20 38.687 17.587 -1.870 1.00 0.00 N ATOM 291 CA ILE A 20 37.364 17.001 -1.808 1.00 0.00 C ATOM 292 C ILE A 20 36.843 17.459 -0.450 1.00 0.00 C ATOM 293 O ILE A 20 35.666 17.333 -0.108 1.00 0.00 O ATOM 294 CB ILE A 20 37.413 15.457 -1.894 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.663 15.029 -3.351 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.081 14.860 -1.416 1.00 0.00 C ATOM 297 CD1 ILE A 20 38.834 15.819 -3.950 1.00 0.00 C ATOM 0 H ILE A 20 39.462 16.924 -1.862 1.00 0.00 H new ATOM 0 HA ILE A 20 36.730 17.309 -2.640 1.00 0.00 H new ATOM 0 HB ILE A 20 38.220 15.094 -1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.879 13.961 -3.391 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.764 15.195 -3.944 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.126 13.773 -1.480 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.900 15.155 -0.382 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.271 15.228 -2.045 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.997 15.503 -4.981 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.603 16.884 -3.929 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.736 15.632 -3.367 1.00 0.00 H new ATOM 309 N GLN A 21 37.801 18.062 0.279 1.00 0.00 N ATOM 310 CA GLN A 21 37.603 18.649 1.570 1.00 0.00 C ATOM 311 C GLN A 21 38.024 20.123 1.487 1.00 0.00 C ATOM 312 O GLN A 21 37.526 20.931 2.271 1.00 0.00 O ATOM 313 CB GLN A 21 38.452 17.917 2.615 1.00 0.00 C ATOM 314 CG GLN A 21 38.083 18.395 4.023 1.00 0.00 C ATOM 315 CD GLN A 21 36.684 17.894 4.389 1.00 0.00 C ATOM 316 OE1 GLN A 21 36.190 16.952 3.802 1.00 0.00 O ATOM 317 NE2 GLN A 21 36.019 18.491 5.339 1.00 0.00 N ATOM 0 H GLN A 21 38.763 18.144 -0.049 1.00 0.00 H new ATOM 0 HA GLN A 21 36.557 18.570 1.866 1.00 0.00 H new ATOM 0 HB2 GLN A 21 38.294 16.842 2.535 1.00 0.00 H new ATOM 0 HB3 GLN A 21 39.510 18.098 2.427 1.00 0.00 H new ATOM 0 HG2 GLN A 21 38.812 18.027 4.745 1.00 0.00 H new ATOM 0 HG3 GLN A 21 38.113 19.484 4.067 1.00 0.00 H new ATOM 0 HE21 GLN A 21 36.433 19.282 5.832 1.00 0.00 H new ATOM 0 HE22 GLN A 21 35.085 18.167 5.589 1.00 0.00 H new ATOM 326 N ASN A 22 38.938 20.504 0.524 1.00 0.00 N ATOM 327 CA ASN A 22 39.344 21.935 0.426 1.00 0.00 C ATOM 328 C ASN A 22 38.906 22.552 -0.904 1.00 0.00 C ATOM 329 O ASN A 22 39.504 23.520 -1.374 1.00 0.00 O ATOM 330 CB ASN A 22 40.869 22.085 0.587 1.00 0.00 C ATOM 331 CG ASN A 22 41.219 23.514 1.022 1.00 0.00 C ATOM 332 OD1 ASN A 22 40.513 24.114 1.809 1.00 0.00 O ATOM 333 ND2 ASN A 22 42.287 24.086 0.538 1.00 0.00 N ATOM 0 H ASN A 22 39.376 19.876 -0.150 1.00 0.00 H new ATOM 0 HA ASN A 22 38.845 22.467 1.236 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.236 21.372 1.326 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.366 21.852 -0.355 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.529 25.036 0.820 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.880 23.583 -0.122 1.00 0.00 H new