USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 6 THR OG1 : rot 180:sc= -0.117 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.322 X(o=-0.32,f=-0.0094) USER MOD Single : A 14 ASN : amide:sc= 0.0812 X(o=0.081,f=0) USER MOD ----------------------------------------------------------------- ATOM 63 N ALA A 5 -0.922 -18.034 -0.538 1.00 0.00 N ATOM 64 CA ALA A 5 -1.930 -17.032 -0.072 1.00 0.00 C ATOM 65 C ALA A 5 -2.358 -16.129 -1.218 1.00 0.00 C ATOM 66 O ALA A 5 -3.513 -15.805 -1.369 1.00 0.00 O ATOM 67 CB ALA A 5 -1.207 -16.186 0.967 1.00 0.00 C ATOM 0 HA ALA A 5 -2.820 -17.524 0.321 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.886 -15.427 1.355 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.870 -16.823 1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.346 -15.701 0.506 1.00 0.00 H new ATOM 73 N THR A 6 -1.423 -15.700 -2.007 1.00 0.00 N ATOM 74 CA THR A 6 -1.752 -14.784 -3.127 1.00 0.00 C ATOM 75 C THR A 6 -2.886 -15.358 -3.974 1.00 0.00 C ATOM 76 O THR A 6 -3.801 -14.651 -4.339 1.00 0.00 O ATOM 77 CB THR A 6 -0.451 -14.686 -3.913 1.00 0.00 C ATOM 78 OG1 THR A 6 -0.150 -15.952 -4.481 1.00 0.00 O ATOM 79 CG2 THR A 6 0.669 -14.273 -2.955 1.00 0.00 C ATOM 0 H THR A 6 -0.436 -15.946 -1.925 1.00 0.00 H new ATOM 0 HA THR A 6 -2.103 -13.807 -2.795 1.00 0.00 H new ATOM 0 HB THR A 6 -0.547 -13.949 -4.710 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.686 -15.892 -4.989 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.608 -14.199 -3.504 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.430 -13.306 -2.511 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.767 -15.020 -2.167 1.00 0.00 H new ATOM 87 N CYS A 7 -2.873 -16.626 -4.268 1.00 0.00 N ATOM 88 CA CYS A 7 -4.004 -17.181 -5.059 1.00 0.00 C ATOM 89 C CYS A 7 -5.302 -16.739 -4.383 1.00 0.00 C ATOM 90 O CYS A 7 -6.205 -16.220 -5.008 1.00 0.00 O ATOM 91 CB CYS A 7 -3.845 -18.700 -4.998 1.00 0.00 C ATOM 92 SG CYS A 7 -4.819 -19.456 -6.325 1.00 0.00 S ATOM 0 H CYS A 7 -2.146 -17.290 -4.002 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.020 -16.842 -6.095 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.795 -18.972 -5.102 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.177 -19.074 -4.029 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.685 -20.748 -6.279 1.00 0.00 H new ATOM 97 N ALA A 8 -5.375 -16.919 -3.092 1.00 0.00 N ATOM 98 CA ALA A 8 -6.580 -16.491 -2.325 1.00 0.00 C ATOM 99 C ALA A 8 -6.566 -14.983 -2.150 1.00 0.00 C ATOM 100 O ALA A 8 -7.500 -14.279 -2.465 1.00 0.00 O ATOM 101 CB ALA A 8 -6.377 -17.118 -0.955 1.00 0.00 C ATOM 0 H ALA A 8 -4.642 -17.350 -2.529 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.510 -16.778 -2.816 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.217 -16.861 -0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.315 -18.202 -1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.453 -16.742 -0.516 1.00 0.00 H new ATOM 107 N THR A 9 -5.479 -14.516 -1.627 1.00 0.00 N ATOM 108 CA THR A 9 -5.282 -13.077 -1.364 1.00 0.00 C ATOM 109 C THR A 9 -5.442 -12.269 -2.656 1.00 0.00 C ATOM 110 O THR A 9 -5.626 -11.070 -2.647 1.00 0.00 O ATOM 111 CB THR A 9 -3.858 -13.027 -0.823 1.00 0.00 C ATOM 112 OG1 THR A 9 -3.869 -13.413 0.548 1.00 0.00 O ATOM 113 CG2 THR A 9 -3.269 -11.617 -0.948 1.00 0.00 C ATOM 0 H THR A 9 -4.686 -15.099 -1.360 1.00 0.00 H new ATOM 0 HA THR A 9 -6.005 -12.646 -0.672 1.00 0.00 H new ATOM 0 HB THR A 9 -3.240 -13.710 -1.406 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.956 -13.385 0.903 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.253 -11.611 -0.554 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.254 -11.321 -1.997 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.881 -10.915 -0.382 1.00 0.00 H new ATOM 121 N GLN A 10 -5.366 -12.909 -3.775 1.00 0.00 N ATOM 122 CA GLN A 10 -5.506 -12.153 -5.040 1.00 0.00 C ATOM 123 C GLN A 10 -6.771 -11.298 -4.965 1.00 0.00 C ATOM 124 O GLN A 10 -6.832 -10.213 -5.507 1.00 0.00 O ATOM 125 CB GLN A 10 -5.629 -13.207 -6.138 1.00 0.00 C ATOM 126 CG GLN A 10 -5.420 -12.552 -7.504 1.00 0.00 C ATOM 127 CD GLN A 10 -4.004 -12.849 -8.000 1.00 0.00 C ATOM 128 OE1 GLN A 10 -3.800 -13.110 -9.169 1.00 0.00 O ATOM 129 NE2 GLN A 10 -3.010 -12.819 -7.154 1.00 0.00 N ATOM 0 H GLN A 10 -5.215 -13.913 -3.873 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.663 -11.488 -5.231 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.891 -13.994 -5.984 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.611 -13.678 -6.096 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.153 -12.930 -8.217 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.573 -11.475 -7.430 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.182 -12.600 -6.173 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.062 -13.015 -7.474 1.00 0.00 H new ATOM 138 N ARG A 11 -7.780 -11.774 -4.282 1.00 0.00 N ATOM 139 CA ARG A 11 -9.031 -10.973 -4.164 1.00 0.00 C ATOM 140 C ARG A 11 -8.910 -9.949 -3.024 1.00 0.00 C ATOM 141 O ARG A 11 -9.267 -8.801 -3.184 1.00 0.00 O ATOM 142 CB ARG A 11 -10.160 -11.979 -3.890 1.00 0.00 C ATOM 143 CG ARG A 11 -9.789 -12.923 -2.742 1.00 0.00 C ATOM 144 CD ARG A 11 -10.789 -12.747 -1.597 1.00 0.00 C ATOM 145 NE ARG A 11 -11.652 -13.962 -1.649 1.00 0.00 N ATOM 146 CZ ARG A 11 -12.495 -14.212 -0.682 1.00 0.00 C ATOM 147 NH1 ARG A 11 -12.587 -13.398 0.335 1.00 0.00 N ATOM 148 NH2 ARG A 11 -13.246 -15.278 -0.732 1.00 0.00 N ATOM 0 H ARG A 11 -7.791 -12.676 -3.805 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.229 -10.405 -5.073 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.077 -11.444 -3.643 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.362 -12.558 -4.791 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.795 -13.956 -3.089 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.779 -12.710 -2.393 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.279 -12.665 -0.637 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.378 -11.839 -1.723 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.584 -14.600 -2.442 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.000 -12.565 0.376 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.246 -13.595 1.088 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.175 -15.915 -1.525 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.904 -15.474 0.022 1.00 0.00 H new ATOM 162 N LEU A 12 -8.409 -10.342 -1.879 1.00 0.00 N ATOM 163 CA LEU A 12 -8.272 -9.366 -0.756 1.00 0.00 C ATOM 164 C LEU A 12 -7.122 -8.448 -1.010 1.00 0.00 C ATOM 165 O LEU A 12 -7.081 -7.351 -0.496 1.00 0.00 O ATOM 166 CB LEU A 12 -8.127 -10.205 0.533 1.00 0.00 C ATOM 167 CG LEU A 12 -6.687 -10.231 1.091 1.00 0.00 C ATOM 168 CD1 LEU A 12 -5.728 -10.673 0.020 1.00 0.00 C ATOM 169 CD2 LEU A 12 -6.245 -8.870 1.573 1.00 0.00 C ATOM 0 H LEU A 12 -8.091 -11.289 -1.675 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.139 -8.713 -0.658 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.796 -9.805 1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.448 -11.227 0.330 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.685 -10.926 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.715 -10.688 0.422 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.998 -11.673 -0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.775 -9.979 -0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.227 -8.933 1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.277 -8.163 0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.912 -8.531 2.366 1.00 0.00 H new ATOM 181 N ALA A 13 -6.201 -8.842 -1.817 1.00 0.00 N ATOM 182 CA ALA A 13 -5.086 -7.931 -2.103 1.00 0.00 C ATOM 183 C ALA A 13 -5.662 -6.553 -2.288 1.00 0.00 C ATOM 184 O ALA A 13 -5.153 -5.569 -1.807 1.00 0.00 O ATOM 185 CB ALA A 13 -4.531 -8.436 -3.414 1.00 0.00 C ATOM 0 H ALA A 13 -6.170 -9.746 -2.288 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.326 -7.893 -1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.687 -7.815 -3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.199 -9.467 -3.295 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.306 -8.390 -4.179 1.00 0.00 H new ATOM 191 N ASN A 14 -6.780 -6.542 -2.934 1.00 0.00 N ATOM 192 CA ASN A 14 -7.538 -5.307 -3.183 1.00 0.00 C ATOM 193 C ASN A 14 -7.922 -4.650 -1.859 1.00 0.00 C ATOM 194 O ASN A 14 -7.746 -3.468 -1.645 1.00 0.00 O ATOM 195 CB ASN A 14 -8.792 -5.839 -3.859 1.00 0.00 C ATOM 196 CG ASN A 14 -8.510 -6.140 -5.326 1.00 0.00 C ATOM 197 OD1 ASN A 14 -8.602 -5.271 -6.171 1.00 0.00 O ATOM 198 ND2 ASN A 14 -8.171 -7.354 -5.662 1.00 0.00 N ATOM 0 H ASN A 14 -7.217 -7.381 -3.316 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.990 -4.564 -3.762 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.131 -6.743 -3.353 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.596 -5.108 -3.778 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.981 -7.579 -6.639 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.096 -8.079 -4.948 1.00 0.00 H new ATOM 205 N PHE A 15 -8.451 -5.442 -0.980 1.00 0.00 N ATOM 206 CA PHE A 15 -8.884 -4.959 0.355 1.00 0.00 C ATOM 207 C PHE A 15 -7.729 -4.226 1.025 1.00 0.00 C ATOM 208 O PHE A 15 -7.904 -3.271 1.755 1.00 0.00 O ATOM 209 CB PHE A 15 -9.269 -6.282 1.057 1.00 0.00 C ATOM 210 CG PHE A 15 -8.746 -6.431 2.468 1.00 0.00 C ATOM 211 CD1 PHE A 15 -8.666 -5.357 3.349 1.00 0.00 C ATOM 212 CD2 PHE A 15 -8.385 -7.705 2.896 1.00 0.00 C ATOM 213 CE1 PHE A 15 -8.209 -5.567 4.655 1.00 0.00 C ATOM 214 CE2 PHE A 15 -7.936 -7.924 4.191 1.00 0.00 C ATOM 215 CZ PHE A 15 -7.845 -6.852 5.080 1.00 0.00 C ATOM 0 H PHE A 15 -8.607 -6.438 -1.136 1.00 0.00 H new ATOM 0 HA PHE A 15 -9.705 -4.242 0.361 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.356 -6.362 1.078 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.899 -7.115 0.458 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.955 -4.367 3.027 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -8.455 -8.536 2.210 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.136 -4.734 5.339 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.659 -8.918 4.509 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.496 -7.012 6.090 1.00 0.00 H new ATOM 225 N LEU A 16 -6.551 -4.679 0.778 1.00 0.00 N ATOM 226 CA LEU A 16 -5.356 -4.060 1.396 1.00 0.00 C ATOM 227 C LEU A 16 -4.728 -2.989 0.506 1.00 0.00 C ATOM 228 O LEU A 16 -4.471 -1.883 0.941 1.00 0.00 O ATOM 229 CB LEU A 16 -4.444 -5.259 1.523 1.00 0.00 C ATOM 230 CG LEU A 16 -5.058 -6.226 2.516 1.00 0.00 C ATOM 231 CD1 LEU A 16 -4.074 -7.356 2.817 1.00 0.00 C ATOM 232 CD2 LEU A 16 -5.416 -5.488 3.807 1.00 0.00 C ATOM 0 H LEU A 16 -6.354 -5.468 0.162 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.568 -3.540 2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.315 -5.742 0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.454 -4.949 1.859 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.965 -6.650 2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.521 -8.047 3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.838 -7.888 1.895 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.160 -6.939 3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.857 -6.189 4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.515 -5.053 4.239 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.132 -4.696 3.587 1.00 0.00 H new ATOM 244 N VAL A 17 -4.472 -3.300 -0.726 1.00 0.00 N ATOM 245 CA VAL A 17 -3.854 -2.292 -1.623 1.00 0.00 C ATOM 246 C VAL A 17 -4.821 -1.127 -1.785 1.00 0.00 C ATOM 247 O VAL A 17 -4.431 0.022 -1.852 1.00 0.00 O ATOM 248 CB VAL A 17 -3.605 -3.038 -2.929 1.00 0.00 C ATOM 249 CG1 VAL A 17 -2.529 -4.098 -2.677 1.00 0.00 C ATOM 250 CG2 VAL A 17 -4.889 -3.731 -3.386 1.00 0.00 C ATOM 0 H VAL A 17 -4.663 -4.207 -1.153 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.923 -1.869 -1.247 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.284 -2.338 -3.700 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.334 -4.645 -3.599 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.612 -3.613 -2.342 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.874 -4.791 -1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.703 -4.262 -4.320 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.211 -4.440 -2.623 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.669 -2.986 -3.541 1.00 0.00 H new ATOM 260 N ARG A 18 -6.085 -1.422 -1.806 1.00 0.00 N ATOM 261 CA ARG A 18 -7.104 -0.352 -1.913 1.00 0.00 C ATOM 262 C ARG A 18 -7.274 0.299 -0.538 1.00 0.00 C ATOM 263 O ARG A 18 -7.857 1.356 -0.401 1.00 0.00 O ATOM 264 CB ARG A 18 -8.370 -1.093 -2.330 1.00 0.00 C ATOM 265 CG ARG A 18 -9.354 -0.118 -2.979 1.00 0.00 C ATOM 266 CD ARG A 18 -10.000 -0.785 -4.196 1.00 0.00 C ATOM 267 NE ARG A 18 -11.348 -1.213 -3.728 1.00 0.00 N ATOM 268 CZ ARG A 18 -11.988 -2.169 -4.350 1.00 0.00 C ATOM 269 NH1 ARG A 18 -11.456 -2.747 -5.394 1.00 0.00 N ATOM 270 NH2 ARG A 18 -13.163 -2.545 -3.926 1.00 0.00 N ATOM 0 H ARG A 18 -6.459 -2.369 -1.753 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.848 0.439 -2.618 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.121 -1.891 -3.029 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.830 -1.563 -1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.120 0.175 -2.261 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.836 0.792 -3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.074 -0.091 -5.034 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.412 -1.636 -4.538 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.773 -0.759 -2.920 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.538 -2.453 -5.727 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.959 -3.492 -5.876 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.580 -2.094 -3.112 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.665 -3.290 -4.409 1.00 0.00 H new