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 :FLIP no HD1:sc= -1.18 F(o=-2.1!,f=-1.2) USER MOD Single : A 17 HIS : no HD1:sc= -6.54! C(o=-6.5!,f=-11!) 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=-0.29) USER MOD Single : A 22 ASN : amide:sc= -7.01! C(o=-7!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 55.003 12.050 -2.021 1.00 0.00 N ATOM 120 CA GLY A 8 54.590 12.125 -0.658 1.00 0.00 C ATOM 121 C GLY A 8 53.097 11.930 -0.512 1.00 0.00 C ATOM 122 O GLY A 8 52.347 12.880 -0.291 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.114 11.366 -0.077 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.872 13.094 -0.245 1.00 0.00 H new ATOM 126 N ALA A 9 52.678 10.679 -0.668 1.00 0.00 N ATOM 127 CA ALA A 9 51.275 10.321 -0.589 1.00 0.00 C ATOM 128 C ALA A 9 50.533 10.977 -1.740 1.00 0.00 C ATOM 129 O ALA A 9 49.816 11.948 -1.543 1.00 0.00 O ATOM 130 CB ALA A 9 50.689 10.755 0.750 1.00 0.00 C ATOM 0 H ALA A 9 53.301 9.892 -0.852 1.00 0.00 H new ATOM 0 HA ALA A 9 51.169 9.239 -0.663 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.635 10.479 0.793 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.227 10.261 1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.785 11.836 0.856 1.00 0.00 H new ATOM 136 N ILE A 10 50.744 10.449 -2.950 1.00 0.00 N ATOM 137 CA ILE A 10 50.117 10.997 -4.161 1.00 0.00 C ATOM 138 C ILE A 10 50.122 12.532 -4.112 1.00 0.00 C ATOM 139 O ILE A 10 51.079 13.166 -4.556 1.00 0.00 O ATOM 140 CB ILE A 10 48.652 10.462 -4.369 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.019 10.093 -3.009 1.00 0.00 C ATOM 142 CG2 ILE A 10 48.655 9.210 -5.270 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.609 9.512 -3.215 1.00 0.00 C ATOM 0 H ILE A 10 51.345 9.642 -3.119 1.00 0.00 H new ATOM 0 HA ILE A 10 50.707 10.660 -5.013 1.00 0.00 H new ATOM 0 HB ILE A 10 48.071 11.252 -4.845 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.647 9.367 -2.493 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.966 10.977 -2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 10 47.633 8.855 -5.402 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.080 9.462 -6.241 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.254 8.428 -4.804 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.176 9.257 -2.248 1.00 0.00 H new ATOM 0 HD12 ILE A 10 45.980 10.251 -3.711 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.671 8.616 -3.832 1.00 0.00 H new ATOM 155 N HIS A 11 49.059 13.118 -3.560 1.00 0.00 N ATOM 156 CA HIS A 11 48.951 14.578 -3.443 1.00 0.00 C ATOM 157 C HIS A 11 48.602 14.955 -2.009 1.00 0.00 C ATOM 158 O HIS A 11 47.764 15.825 -1.772 1.00 0.00 O ATOM 159 CB HIS A 11 47.865 15.103 -4.384 1.00 0.00 C ATOM 160 CG HIS A 11 47.900 16.606 -4.404 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.634 17.517 -3.684 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 47.096 17.354 -5.251 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 48.295 18.807 -4.077 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 47.364 18.652 -5.023 1.00 0.00 N flip ATOM 0 H HIS A 11 48.259 12.607 -3.186 1.00 0.00 H new ATOM 0 HA HIS A 11 49.908 15.024 -3.716 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.020 14.712 -5.389 1.00 0.00 H new ATOM 0 HB3 HIS A 11 46.885 14.756 -4.055 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.384 16.965 -5.964 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.698 19.735 -3.699 1.00 0.00 H new ATOM 0 HE2 HIS A 11 46.912 19.424 -5.513 1.00 0.00 H new ATOM 172 N GLY A 12 49.243 14.286 -1.057 1.00 0.00 N ATOM 173 CA GLY A 12 48.986 14.551 0.345 1.00 0.00 C ATOM 174 C GLY A 12 47.622 14.039 0.760 1.00 0.00 C ATOM 175 O GLY A 12 46.995 14.578 1.671 1.00 0.00 O ATOM 0 H GLY A 12 49.939 13.562 -1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.756 14.077 0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.047 15.623 0.532 1.00 0.00 H new ATOM 179 N GLY A 13 47.159 12.995 0.078 1.00 0.00 N ATOM 180 CA GLY A 13 45.862 12.420 0.373 1.00 0.00 C ATOM 181 C GLY A 13 44.738 13.324 -0.083 1.00 0.00 C ATOM 182 O GLY A 13 43.614 13.235 0.413 1.00 0.00 O ATOM 0 H GLY A 13 47.665 12.535 -0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.773 11.451 -0.118 1.00 0.00 H new ATOM 0 HA3 GLY A 13 45.776 12.244 1.445 1.00 0.00 H new ATOM 186 N ARG A 14 45.045 14.206 -1.036 1.00 0.00 N ATOM 187 CA ARG A 14 44.054 15.146 -1.569 1.00 0.00 C ATOM 188 C ARG A 14 43.555 14.686 -2.928 1.00 0.00 C ATOM 189 O ARG A 14 42.384 14.866 -3.253 1.00 0.00 O ATOM 190 CB ARG A 14 44.668 16.541 -1.696 1.00 0.00 C ATOM 191 CG ARG A 14 45.207 16.999 -0.333 1.00 0.00 C ATOM 192 CD ARG A 14 44.073 17.043 0.708 1.00 0.00 C ATOM 193 NE ARG A 14 44.420 18.033 1.767 1.00 0.00 N ATOM 194 CZ ARG A 14 43.656 18.165 2.815 1.00 0.00 C ATOM 195 NH1 ARG A 14 42.359 18.127 2.685 1.00 0.00 N ATOM 196 NH2 ARG A 14 44.189 18.334 3.994 1.00 0.00 N ATOM 0 H ARG A 14 45.971 14.290 -1.455 1.00 0.00 H new ATOM 0 HA ARG A 14 43.212 15.182 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.474 16.528 -2.430 1.00 0.00 H new ATOM 0 HB3 ARG A 14 43.919 17.246 -2.057 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.990 16.319 0.002 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.660 17.986 -0.427 1.00 0.00 H new ATOM 0 HD2 ARG A 14 43.134 17.319 0.229 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.929 16.056 1.148 1.00 0.00 H new ATOM 0 HE ARG A 14 45.257 18.608 1.671 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.942 17.994 1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 14 41.761 18.230 3.505 1.00 0.00 H new ATOM 0 HH21 ARG A 14 45.204 18.363 4.096 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.591 18.437 4.814 1.00 0.00 H new ATOM 210 N PHE A 15 44.430 14.076 -3.717 1.00 0.00 N ATOM 211 CA PHE A 15 44.016 13.591 -5.028 1.00 0.00 C ATOM 212 C PHE A 15 42.850 12.628 -4.849 1.00 0.00 C ATOM 213 O PHE A 15 43.053 11.427 -4.679 1.00 0.00 O ATOM 214 CB PHE A 15 45.176 12.884 -5.734 1.00 0.00 C ATOM 215 CG PHE A 15 44.707 12.370 -7.077 1.00 0.00 C ATOM 216 CD1 PHE A 15 44.450 10.992 -7.262 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.523 13.270 -8.149 1.00 0.00 C ATOM 218 CE1 PHE A 15 44.009 10.518 -8.518 1.00 0.00 C ATOM 219 CE2 PHE A 15 44.083 12.796 -9.404 1.00 0.00 C ATOM 220 CZ PHE A 15 43.826 11.419 -9.588 1.00 0.00 C ATOM 0 H PHE A 15 45.408 13.908 -3.481 1.00 0.00 H new ATOM 0 HA PHE A 15 43.710 14.436 -5.645 1.00 0.00 H new ATOM 0 HB2 PHE A 15 46.010 13.573 -5.867 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.539 12.058 -5.123 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.591 10.302 -6.443 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.719 14.323 -8.009 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.812 9.466 -8.659 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.943 13.486 -10.223 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.489 11.056 -10.548 1.00 0.00 H new ATOM 230 N ILE A 16 41.631 13.177 -4.851 1.00 0.00 N ATOM 231 CA ILE A 16 40.413 12.383 -4.650 1.00 0.00 C ATOM 232 C ILE A 16 40.649 11.280 -3.615 1.00 0.00 C ATOM 233 O ILE A 16 40.554 10.091 -3.918 1.00 0.00 O ATOM 234 CB ILE A 16 39.888 11.758 -5.970 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.023 11.035 -6.720 1.00 0.00 C ATOM 236 CG2 ILE A 16 39.312 12.859 -6.870 1.00 0.00 C ATOM 237 CD1 ILE A 16 40.466 10.288 -7.944 1.00 0.00 C ATOM 0 H ILE A 16 41.461 14.173 -4.990 1.00 0.00 H new ATOM 0 HA ILE A 16 39.651 13.070 -4.283 1.00 0.00 H new ATOM 0 HB ILE A 16 39.111 11.035 -5.722 1.00 0.00 H new ATOM 0 HG12 ILE A 16 41.775 11.757 -7.038 1.00 0.00 H new ATOM 0 HG13 ILE A 16 41.519 10.331 -6.051 1.00 0.00 H new ATOM 0 HG21 ILE A 16 38.944 12.417 -7.796 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.491 13.358 -6.355 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.091 13.586 -7.099 1.00 0.00 H new ATOM 0 HD11 ILE A 16 41.280 9.782 -8.463 1.00 0.00 H new ATOM 0 HD12 ILE A 16 39.731 9.552 -7.618 1.00 0.00 H new ATOM 0 HD13 ILE A 16 39.991 11.000 -8.620 1.00 0.00 H new ATOM 249 N HIS A 17 40.949 11.696 -2.383 1.00 0.00 N ATOM 250 CA HIS A 17 41.196 10.754 -1.294 1.00 0.00 C ATOM 251 C HIS A 17 40.780 11.395 0.022 1.00 0.00 C ATOM 252 O HIS A 17 40.352 10.706 0.949 1.00 0.00 O ATOM 253 CB HIS A 17 42.685 10.365 -1.251 1.00 0.00 C ATOM 254 CG HIS A 17 42.971 9.309 -2.288 1.00 0.00 C ATOM 255 ND1 HIS A 17 43.828 9.528 -3.353 1.00 0.00 N ATOM 256 CD2 HIS A 17 42.519 8.019 -2.430 1.00 0.00 C ATOM 257 CE1 HIS A 17 43.867 8.398 -4.083 1.00 0.00 C ATOM 258 NE2 HIS A 17 43.086 7.446 -3.564 1.00 0.00 N ATOM 0 H HIS A 17 41.026 12.678 -2.117 1.00 0.00 H new ATOM 0 HA HIS A 17 40.612 9.848 -1.458 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.304 11.243 -1.434 1.00 0.00 H new ATOM 0 HB3 HIS A 17 42.944 9.993 -0.260 1.00 0.00 H new ATOM 0 HD2 HIS A 17 41.828 7.525 -1.763 1.00 0.00 H new ATOM 0 HE1 HIS A 17 44.457 8.276 -4.979 1.00 0.00 H new ATOM 0 HE2 HIS A 17 42.938 6.503 -3.922 1.00 0.00 H new ATOM 266 N GLY A 18 40.882 12.722 0.090 1.00 0.00 N ATOM 267 CA GLY A 18 40.482 13.439 1.290 1.00 0.00 C ATOM 268 C GLY A 18 39.148 12.938 1.780 1.00 0.00 C ATOM 269 O GLY A 18 38.887 12.893 2.979 1.00 0.00 O ATOM 0 H GLY A 18 41.234 13.312 -0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.235 13.308 2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.422 14.507 1.080 1.00 0.00 H new ATOM 273 N MET A 19 38.322 12.568 0.805 1.00 0.00 N ATOM 274 CA MET A 19 36.972 12.053 1.028 1.00 0.00 C ATOM 275 C MET A 19 36.144 12.378 -0.166 1.00 0.00 C ATOM 276 O MET A 19 34.916 12.383 -0.094 1.00 0.00 O ATOM 277 CB MET A 19 36.324 12.635 2.326 1.00 0.00 C ATOM 278 CG MET A 19 36.589 11.709 3.547 1.00 0.00 C ATOM 279 SD MET A 19 36.828 12.710 5.040 1.00 0.00 S ATOM 280 CE MET A 19 36.985 11.339 6.210 1.00 0.00 C ATOM 0 H MET A 19 38.576 12.618 -0.182 1.00 0.00 H new ATOM 0 HA MET A 19 37.026 10.974 1.170 1.00 0.00 H new ATOM 0 HB2 MET A 19 36.728 13.628 2.524 1.00 0.00 H new ATOM 0 HB3 MET A 19 35.250 12.751 2.180 1.00 0.00 H new ATOM 0 HG2 MET A 19 35.750 11.027 3.686 1.00 0.00 H new ATOM 0 HG3 MET A 19 37.471 11.096 3.365 1.00 0.00 H new ATOM 0 HE1 MET A 19 37.142 11.734 7.214 1.00 0.00 H new ATOM 0 HE2 MET A 19 36.074 10.740 6.193 1.00 0.00 H new ATOM 0 HE3 MET A 19 37.834 10.716 5.928 1.00 0.00 H new ATOM 290 N ILE A 20 36.817 12.768 -1.247 1.00 0.00 N ATOM 291 CA ILE A 20 36.098 13.232 -2.410 1.00 0.00 C ATOM 292 C ILE A 20 35.364 14.487 -1.941 1.00 0.00 C ATOM 293 O ILE A 20 34.789 15.236 -2.731 1.00 0.00 O ATOM 294 CB ILE A 20 35.084 12.188 -2.952 1.00 0.00 C ATOM 295 CG1 ILE A 20 35.744 10.791 -2.988 1.00 0.00 C ATOM 296 CG2 ILE A 20 34.591 12.601 -4.356 1.00 0.00 C ATOM 297 CD1 ILE A 20 37.098 10.833 -3.712 1.00 0.00 C ATOM 0 H ILE A 20 37.833 12.769 -1.333 1.00 0.00 H new ATOM 0 HA ILE A 20 36.785 13.418 -3.235 1.00 0.00 H new ATOM 0 HB ILE A 20 34.220 12.147 -2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 20 35.884 10.426 -1.970 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.082 10.086 -3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 20 33.881 11.861 -4.725 1.00 0.00 H new ATOM 0 HG22 ILE A 20 34.104 13.574 -4.299 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.440 12.660 -5.037 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.537 9.835 -3.721 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.952 11.174 -4.737 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.767 11.519 -3.193 1.00 0.00 H new ATOM 309 N GLN A 21 35.414 14.687 -0.602 1.00 0.00 N ATOM 310 CA GLN A 21 34.778 15.835 0.046 1.00 0.00 C ATOM 311 C GLN A 21 35.840 16.788 0.589 1.00 0.00 C ATOM 312 O GLN A 21 35.651 18.004 0.581 1.00 0.00 O ATOM 313 CB GLN A 21 33.887 15.355 1.195 1.00 0.00 C ATOM 314 CG GLN A 21 33.030 16.519 1.701 1.00 0.00 C ATOM 315 CD GLN A 21 32.097 16.023 2.808 1.00 0.00 C ATOM 316 OE1 GLN A 21 32.513 15.301 3.691 1.00 0.00 O ATOM 317 NE2 GLN A 21 30.842 16.385 2.796 1.00 0.00 N ATOM 0 H GLN A 21 35.893 14.059 0.044 1.00 0.00 H new ATOM 0 HA GLN A 21 34.170 16.361 -0.690 1.00 0.00 H new ATOM 0 HB2 GLN A 21 33.248 14.540 0.857 1.00 0.00 H new ATOM 0 HB3 GLN A 21 34.501 14.963 2.006 1.00 0.00 H new ATOM 0 HG2 GLN A 21 33.669 17.317 2.080 1.00 0.00 H new ATOM 0 HG3 GLN A 21 32.448 16.939 0.881 1.00 0.00 H new ATOM 0 HE21 GLN A 21 30.493 16.992 2.054 1.00 0.00 H new ATOM 0 HE22 GLN A 21 30.211 16.061 3.529 1.00 0.00 H new ATOM 326 N ASN A 22 36.969 16.233 1.048 1.00 0.00 N ATOM 327 CA ASN A 22 38.064 17.046 1.574 1.00 0.00 C ATOM 328 C ASN A 22 39.156 17.133 0.519 1.00 0.00 C ATOM 329 O ASN A 22 40.061 17.963 0.602 1.00 0.00 O ATOM 330 CB ASN A 22 38.611 16.414 2.858 1.00 0.00 C ATOM 331 CG ASN A 22 39.842 17.189 3.333 1.00 0.00 C ATOM 332 OD1 ASN A 22 39.954 18.377 3.100 1.00 0.00 O ATOM 333 ND2 ASN A 22 40.778 16.564 3.994 1.00 0.00 N ATOM 0 H ASN A 22 37.144 15.228 1.064 1.00 0.00 H new ATOM 0 HA ASN A 22 37.706 18.048 1.811 1.00 0.00 H new ATOM 0 HB2 ASN A 22 37.844 16.421 3.633 1.00 0.00 H new ATOM 0 HB3 ASN A 22 38.873 15.371 2.678 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.602 17.072 4.314 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.685 15.567 4.190 1.00 0.00 H new