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= -0.412 X(o=-0.41,f=-0.46) USER MOD Single : A 17 HIS : no HD1:sc= -4.22! C(o=-4.2!,f=-9.2!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 22 ASN :FLIP amide:sc= -3.25! C(o=-4.2!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.622 12.081 -2.475 1.00 0.00 N ATOM 120 CA GLY A 8 54.228 12.324 -1.127 1.00 0.00 C ATOM 121 C GLY A 8 52.801 11.900 -0.862 1.00 0.00 C ATOM 122 O GLY A 8 51.867 12.694 -0.972 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.896 11.787 -0.453 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.337 13.385 -0.905 1.00 0.00 H new ATOM 126 N ALA A 9 52.643 10.627 -0.517 1.00 0.00 N ATOM 127 CA ALA A 9 51.332 10.067 -0.237 1.00 0.00 C ATOM 128 C ALA A 9 50.383 10.319 -1.404 1.00 0.00 C ATOM 129 O ALA A 9 49.209 10.620 -1.205 1.00 0.00 O ATOM 130 CB ALA A 9 50.767 10.671 1.041 1.00 0.00 C ATOM 0 H ALA A 9 53.412 9.963 -0.425 1.00 0.00 H new ATOM 0 HA ALA A 9 51.435 8.990 -0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.784 10.244 1.242 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.435 10.451 1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.677 11.751 0.924 1.00 0.00 H new ATOM 136 N ILE A 10 50.911 10.184 -2.620 1.00 0.00 N ATOM 137 CA ILE A 10 50.128 10.386 -3.844 1.00 0.00 C ATOM 138 C ILE A 10 49.920 11.883 -4.114 1.00 0.00 C ATOM 139 O ILE A 10 49.935 12.318 -5.267 1.00 0.00 O ATOM 140 CB ILE A 10 48.751 9.611 -3.784 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.567 8.765 -5.061 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.539 10.561 -3.648 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.257 7.960 -4.988 1.00 0.00 C ATOM 0 H ILE A 10 51.886 9.934 -2.787 1.00 0.00 H new ATOM 0 HA ILE A 10 50.694 9.970 -4.678 1.00 0.00 H new ATOM 0 HB ILE A 10 48.788 8.977 -2.898 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.554 9.415 -5.936 1.00 0.00 H new ATOM 0 HG13 ILE A 10 49.412 8.087 -5.180 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.620 9.976 -3.611 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.635 11.144 -2.732 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.506 11.234 -4.505 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.142 7.369 -5.896 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.286 7.296 -4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.414 8.644 -4.892 1.00 0.00 H new ATOM 155 N HIS A 11 49.723 12.663 -3.055 1.00 0.00 N ATOM 156 CA HIS A 11 49.510 14.098 -3.213 1.00 0.00 C ATOM 157 C HIS A 11 49.621 14.821 -1.872 1.00 0.00 C ATOM 158 O HIS A 11 49.509 16.045 -1.808 1.00 0.00 O ATOM 159 CB HIS A 11 48.129 14.355 -3.817 1.00 0.00 C ATOM 160 CG HIS A 11 47.969 15.826 -4.095 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.036 16.605 -3.431 1.00 0.00 N ATOM 162 CD2 HIS A 11 48.617 16.670 -4.961 1.00 0.00 C ATOM 163 CE1 HIS A 11 47.148 17.861 -3.903 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.095 17.955 -4.838 1.00 0.00 N ATOM 0 H HIS A 11 49.706 12.331 -2.091 1.00 0.00 H new ATOM 0 HA HIS A 11 50.282 14.483 -3.879 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.011 13.785 -4.739 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.352 14.017 -3.132 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.410 16.382 -5.635 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.545 18.691 -3.566 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.376 18.790 -5.353 1.00 0.00 H new ATOM 172 N GLY A 12 49.844 14.060 -0.803 1.00 0.00 N ATOM 173 CA GLY A 12 49.972 14.637 0.529 1.00 0.00 C ATOM 174 C GLY A 12 48.636 14.727 1.240 1.00 0.00 C ATOM 175 O GLY A 12 48.345 15.718 1.911 1.00 0.00 O ATOM 0 H GLY A 12 49.939 13.045 -0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.658 14.032 1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.410 15.632 0.452 1.00 0.00 H new ATOM 179 N GLY A 13 47.820 13.687 1.096 1.00 0.00 N ATOM 180 CA GLY A 13 46.514 13.661 1.733 1.00 0.00 C ATOM 181 C GLY A 13 45.613 12.607 1.147 1.00 0.00 C ATOM 182 O GLY A 13 44.429 12.549 1.480 1.00 0.00 O ATOM 0 H GLY A 13 48.041 12.857 0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.637 13.478 2.801 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.042 14.638 1.629 1.00 0.00 H new ATOM 186 N ARG A 14 46.151 11.766 0.266 1.00 0.00 N ATOM 187 CA ARG A 14 45.323 10.735 -0.335 1.00 0.00 C ATOM 188 C ARG A 14 44.115 11.403 -0.979 1.00 0.00 C ATOM 189 O ARG A 14 43.093 10.774 -1.251 1.00 0.00 O ATOM 190 CB ARG A 14 44.906 9.735 0.741 1.00 0.00 C ATOM 191 CG ARG A 14 46.093 9.421 1.664 1.00 0.00 C ATOM 192 CD ARG A 14 45.675 8.375 2.707 1.00 0.00 C ATOM 193 NE ARG A 14 44.903 9.041 3.795 1.00 0.00 N ATOM 194 CZ ARG A 14 45.523 9.754 4.696 1.00 0.00 C ATOM 195 NH1 ARG A 14 45.108 10.959 4.975 1.00 0.00 N ATOM 196 NH2 ARG A 14 46.559 9.260 5.319 1.00 0.00 N ATOM 0 H ARG A 14 47.125 11.778 -0.037 1.00 0.00 H new ATOM 0 HA ARG A 14 45.871 10.190 -1.103 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.080 10.141 1.325 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.546 8.818 0.275 1.00 0.00 H new ATOM 0 HG2 ARG A 14 46.933 9.049 1.078 1.00 0.00 H new ATOM 0 HG3 ARG A 14 46.430 10.330 2.162 1.00 0.00 H new ATOM 0 HD2 ARG A 14 45.069 7.600 2.238 1.00 0.00 H new ATOM 0 HD3 ARG A 14 46.557 7.884 3.120 1.00 0.00 H new ATOM 0 HE ARG A 14 43.889 8.939 3.835 1.00 0.00 H new ATOM 0 HH11 ARG A 14 44.298 11.345 4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 14 45.593 11.515 5.679 1.00 0.00 H new ATOM 0 HH21 ARG A 14 46.883 8.318 5.102 1.00 0.00 H new ATOM 0 HH22 ARG A 14 47.044 9.816 6.023 1.00 0.00 H new ATOM 210 N PHE A 15 44.268 12.705 -1.210 1.00 0.00 N ATOM 211 CA PHE A 15 43.220 13.513 -1.809 1.00 0.00 C ATOM 212 C PHE A 15 42.004 13.542 -0.894 1.00 0.00 C ATOM 213 O PHE A 15 40.874 13.469 -1.364 1.00 0.00 O ATOM 214 CB PHE A 15 42.847 12.963 -3.190 1.00 0.00 C ATOM 215 CG PHE A 15 42.056 14.002 -3.959 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.726 15.092 -4.558 1.00 0.00 C ATOM 217 CD2 PHE A 15 40.652 13.886 -4.079 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.996 16.064 -5.275 1.00 0.00 C ATOM 219 CE2 PHE A 15 39.923 14.859 -4.798 1.00 0.00 C ATOM 220 CZ PHE A 15 40.594 15.947 -5.395 1.00 0.00 C ATOM 0 H PHE A 15 45.118 13.223 -0.987 1.00 0.00 H new ATOM 0 HA PHE A 15 43.585 14.532 -1.937 1.00 0.00 H new ATOM 0 HB2 PHE A 15 43.749 12.697 -3.742 1.00 0.00 H new ATOM 0 HB3 PHE A 15 42.259 12.051 -3.082 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.798 15.182 -4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 15 40.137 13.054 -3.621 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.510 16.897 -5.732 1.00 0.00 H new ATOM 0 HE2 PHE A 15 38.851 14.770 -4.891 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.035 16.691 -5.944 1.00 0.00 H new ATOM 230 N ILE A 16 42.287 13.670 0.415 1.00 0.00 N ATOM 231 CA ILE A 16 41.280 13.737 1.496 1.00 0.00 C ATOM 232 C ILE A 16 41.322 12.466 2.352 1.00 0.00 C ATOM 233 O ILE A 16 41.130 12.539 3.560 1.00 0.00 O ATOM 234 CB ILE A 16 39.818 13.967 1.007 1.00 0.00 C ATOM 235 CG1 ILE A 16 39.701 15.346 0.291 1.00 0.00 C ATOM 236 CG2 ILE A 16 38.869 13.944 2.223 1.00 0.00 C ATOM 237 CD1 ILE A 16 38.567 15.322 -0.744 1.00 0.00 C ATOM 0 H ILE A 16 43.244 13.731 0.761 1.00 0.00 H new ATOM 0 HA ILE A 16 41.557 14.613 2.082 1.00 0.00 H new ATOM 0 HB ILE A 16 39.547 13.178 0.305 1.00 0.00 H new ATOM 0 HG12 ILE A 16 39.514 16.129 1.026 1.00 0.00 H new ATOM 0 HG13 ILE A 16 40.644 15.588 -0.200 1.00 0.00 H new ATOM 0 HG21 ILE A 16 37.844 14.104 1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 16 38.941 12.978 2.722 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.151 14.734 2.919 1.00 0.00 H new ATOM 0 HD11 ILE A 16 38.501 16.294 -1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 16 38.771 14.553 -1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 16 37.623 15.102 -0.245 1.00 0.00 H new ATOM 249 N HIS A 17 41.571 11.311 1.720 1.00 0.00 N ATOM 250 CA HIS A 17 41.636 10.017 2.446 1.00 0.00 C ATOM 251 C HIS A 17 41.498 8.835 1.453 1.00 0.00 C ATOM 252 O HIS A 17 40.733 7.901 1.692 1.00 0.00 O ATOM 253 CB HIS A 17 40.516 9.947 3.541 1.00 0.00 C ATOM 254 CG HIS A 17 41.057 10.333 4.905 1.00 0.00 C ATOM 255 ND1 HIS A 17 42.263 10.996 5.070 1.00 0.00 N ATOM 256 CD2 HIS A 17 40.557 10.148 6.171 1.00 0.00 C ATOM 257 CE1 HIS A 17 42.447 11.185 6.390 1.00 0.00 C ATOM 258 NE2 HIS A 17 41.436 10.685 7.106 1.00 0.00 N ATOM 0 H HIS A 17 41.731 11.237 0.715 1.00 0.00 H new ATOM 0 HA HIS A 17 42.605 9.944 2.939 1.00 0.00 H new ATOM 0 HB2 HIS A 17 39.697 10.613 3.270 1.00 0.00 H new ATOM 0 HB3 HIS A 17 40.106 8.938 3.582 1.00 0.00 H new ATOM 0 HD2 HIS A 17 39.623 9.659 6.405 1.00 0.00 H new ATOM 0 HE1 HIS A 17 43.306 11.680 6.818 1.00 0.00 H new ATOM 0 HE2 HIS A 17 41.331 10.695 8.121 1.00 0.00 H new ATOM 266 N GLY A 18 42.233 8.877 0.327 1.00 0.00 N ATOM 267 CA GLY A 18 42.155 7.817 -0.680 1.00 0.00 C ATOM 268 C GLY A 18 41.542 8.378 -1.924 1.00 0.00 C ATOM 269 O GLY A 18 41.989 8.120 -3.041 1.00 0.00 O ATOM 0 H GLY A 18 42.882 9.630 0.097 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.149 7.425 -0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.558 6.985 -0.307 1.00 0.00 H new ATOM 273 N MET A 19 40.537 9.199 -1.676 1.00 0.00 N ATOM 274 CA MET A 19 39.794 9.916 -2.708 1.00 0.00 C ATOM 275 C MET A 19 38.426 10.308 -2.185 1.00 0.00 C ATOM 276 O MET A 19 37.446 9.580 -2.343 1.00 0.00 O ATOM 277 CB MET A 19 39.698 9.137 -4.062 1.00 0.00 C ATOM 278 CG MET A 19 40.734 9.671 -5.074 1.00 0.00 C ATOM 279 SD MET A 19 41.048 8.411 -6.338 1.00 0.00 S ATOM 280 CE MET A 19 39.709 8.873 -7.465 1.00 0.00 C ATOM 0 H MET A 19 40.204 9.393 -0.732 1.00 0.00 H new ATOM 0 HA MET A 19 40.357 10.820 -2.939 1.00 0.00 H new ATOM 0 HB2 MET A 19 39.866 8.074 -3.888 1.00 0.00 H new ATOM 0 HB3 MET A 19 38.694 9.237 -4.475 1.00 0.00 H new ATOM 0 HG2 MET A 19 40.366 10.585 -5.540 1.00 0.00 H new ATOM 0 HG3 MET A 19 41.661 9.926 -4.561 1.00 0.00 H new ATOM 0 HE1 MET A 19 39.718 8.211 -8.331 1.00 0.00 H new ATOM 0 HE2 MET A 19 38.753 8.783 -6.950 1.00 0.00 H new ATOM 0 HE3 MET A 19 39.849 9.903 -7.794 1.00 0.00 H new ATOM 290 N ILE A 20 38.385 11.467 -1.515 1.00 0.00 N ATOM 291 CA ILE A 20 37.141 11.934 -0.920 1.00 0.00 C ATOM 292 C ILE A 20 36.748 10.874 0.084 1.00 0.00 C ATOM 293 O ILE A 20 35.590 10.730 0.468 1.00 0.00 O ATOM 294 CB ILE A 20 36.020 12.116 -1.979 1.00 0.00 C ATOM 295 CG1 ILE A 20 36.602 12.793 -3.234 1.00 0.00 C ATOM 296 CG2 ILE A 20 34.891 12.995 -1.409 1.00 0.00 C ATOM 297 CD1 ILE A 20 35.485 13.056 -4.252 1.00 0.00 C ATOM 0 H ILE A 20 39.186 12.083 -1.377 1.00 0.00 H new ATOM 0 HA ILE A 20 37.279 12.912 -0.459 1.00 0.00 H new ATOM 0 HB ILE A 20 35.618 11.137 -2.239 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.085 13.731 -2.961 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.368 12.158 -3.678 1.00 0.00 H new ATOM 0 HG21 ILE A 20 34.110 13.116 -2.160 1.00 0.00 H new ATOM 0 HG22 ILE A 20 34.472 12.519 -0.523 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.291 13.973 -1.141 1.00 0.00 H new ATOM 0 HD11 ILE A 20 35.904 13.535 -5.137 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.022 12.111 -4.536 1.00 0.00 H new ATOM 0 HD13 ILE A 20 34.734 13.709 -3.808 1.00 0.00 H new ATOM 309 N GLN A 21 37.771 10.088 0.423 1.00 0.00 N ATOM 310 CA GLN A 21 37.636 8.942 1.315 1.00 0.00 C ATOM 311 C GLN A 21 37.388 7.759 0.409 1.00 0.00 C ATOM 312 O GLN A 21 36.614 6.852 0.716 1.00 0.00 O ATOM 313 CB GLN A 21 36.482 9.115 2.331 1.00 0.00 C ATOM 314 CG GLN A 21 36.715 8.213 3.549 1.00 0.00 C ATOM 315 CD GLN A 21 35.557 8.381 4.536 1.00 0.00 C ATOM 316 OE1 GLN A 21 34.991 9.450 4.649 1.00 0.00 O ATOM 317 NE2 GLN A 21 35.182 7.365 5.262 1.00 0.00 N ATOM 0 H GLN A 21 38.722 10.232 0.083 1.00 0.00 H new ATOM 0 HA GLN A 21 38.532 8.817 1.923 1.00 0.00 H new ATOM 0 HB2 GLN A 21 36.418 10.156 2.647 1.00 0.00 H new ATOM 0 HB3 GLN A 21 35.531 8.865 1.860 1.00 0.00 H new ATOM 0 HG2 GLN A 21 36.791 7.172 3.235 1.00 0.00 H new ATOM 0 HG3 GLN A 21 37.658 8.471 4.031 1.00 0.00 H new ATOM 0 HE21 GLN A 21 35.657 6.467 5.167 1.00 0.00 H new ATOM 0 HE22 GLN A 21 34.413 7.468 5.925 1.00 0.00 H new ATOM 326 N ASN A 22 38.040 7.830 -0.754 1.00 0.00 N ATOM 327 CA ASN A 22 37.899 6.824 -1.788 1.00 0.00 C ATOM 328 C ASN A 22 36.448 6.406 -1.911 1.00 0.00 C ATOM 329 O ASN A 22 36.101 5.228 -1.831 1.00 0.00 O ATOM 330 CB ASN A 22 38.821 5.651 -1.510 1.00 0.00 C ATOM 331 CG ASN A 22 38.619 5.160 -0.075 1.00 0.00 C ATOM 332 OD1 ASN A 22 39.582 5.305 0.793 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 37.574 4.639 0.260 1.00 0.00 N flip ATOM 0 H ASN A 22 38.677 8.588 -0.997 1.00 0.00 H new ATOM 0 HA ASN A 22 38.197 7.242 -2.749 1.00 0.00 H new ATOM 0 HB2 ASN A 22 38.618 4.843 -2.212 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.859 5.949 -1.659 1.00 0.00 H new ATOM 0 HD21 ASN A 22 36.821 4.525 -0.418 1.00 0.00 H new ATOM 0 HD22 ASN A 22 37.450 4.315 1.219 1.00 0.00 H new