USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 137:sc= -9.86! (180deg=-12.7!) USER MOD Single : A 14 GLN : amide:sc= -0.417 K(o=-0.42,f=-1.6!) USER MOD Single : A 15 GLN : amide:sc= -1.15 K(o=-1.2,f=-0.27) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -15.024 0.015 1.919 1.00 0.00 N ATOM 94 CA GLU A 7 -14.287 -0.707 2.977 1.00 0.00 C ATOM 95 C GLU A 7 -13.027 -1.330 2.375 1.00 0.00 C ATOM 96 O GLU A 7 -11.969 -1.300 2.971 1.00 0.00 O ATOM 97 CB GLU A 7 -15.219 -1.784 3.574 1.00 0.00 C ATOM 98 CG GLU A 7 -15.096 -1.802 5.098 1.00 0.00 C ATOM 99 CD GLU A 7 -15.758 -3.064 5.655 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.398 -3.763 4.886 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.615 -3.308 6.841 1.00 0.00 O ATOM 0 HA GLU A 7 -13.981 -0.028 3.773 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.251 -1.582 3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.962 -2.763 3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -14.046 -1.773 5.388 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.568 -0.915 5.521 1.00 0.00 H new ATOM 108 N GLN A 8 -13.115 -1.874 1.192 1.00 0.00 N ATOM 109 CA GLN A 8 -11.896 -2.462 0.573 1.00 0.00 C ATOM 110 C GLN A 8 -10.805 -1.388 0.590 1.00 0.00 C ATOM 111 O GLN A 8 -9.668 -1.634 0.932 1.00 0.00 O ATOM 112 CB GLN A 8 -12.197 -2.885 -0.869 1.00 0.00 C ATOM 113 CG GLN A 8 -13.579 -3.539 -0.929 1.00 0.00 C ATOM 114 CD GLN A 8 -13.733 -4.284 -2.255 1.00 0.00 C ATOM 115 OE1 GLN A 8 -14.256 -3.745 -3.212 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.297 -5.508 -2.354 1.00 0.00 N ATOM 0 H GLN A 8 -13.967 -1.936 0.634 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.571 -3.344 1.125 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.164 -2.018 -1.528 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.437 -3.582 -1.221 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.703 -4.230 -0.095 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -14.356 -2.781 -0.833 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.859 -5.960 -1.551 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.394 -6.014 -3.234 1.00 0.00 H new ATOM 125 N VAL A 9 -11.171 -0.183 0.247 1.00 0.00 N ATOM 126 CA VAL A 9 -10.205 0.948 0.263 1.00 0.00 C ATOM 127 C VAL A 9 -9.396 0.894 1.554 1.00 0.00 C ATOM 128 O VAL A 9 -8.227 0.576 1.574 1.00 0.00 O ATOM 129 CB VAL A 9 -10.983 2.269 0.267 1.00 0.00 C ATOM 130 CG1 VAL A 9 -10.010 3.449 0.283 1.00 0.00 C ATOM 131 CG2 VAL A 9 -11.916 2.335 -0.948 1.00 0.00 C ATOM 0 H VAL A 9 -12.115 0.068 -0.048 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.554 0.880 -0.609 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.596 2.323 1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.571 4.383 0.286 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.389 3.396 1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.376 3.409 -0.602 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -12.464 3.277 -0.935 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.327 2.270 -1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -12.621 1.505 -0.911 1.00 0.00 H new ATOM 141 N ASP A 10 -10.044 1.195 2.636 1.00 0.00 N ATOM 142 CA ASP A 10 -9.383 1.182 3.959 1.00 0.00 C ATOM 143 C ASP A 10 -8.507 -0.056 4.090 1.00 0.00 C ATOM 144 O ASP A 10 -7.460 -0.019 4.698 1.00 0.00 O ATOM 145 CB ASP A 10 -10.487 1.182 5.008 1.00 0.00 C ATOM 146 CG ASP A 10 -9.892 0.942 6.398 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.663 -0.208 6.733 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.676 1.914 7.103 1.00 0.00 O ATOM 0 H ASP A 10 -11.030 1.456 2.658 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.738 2.051 4.088 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.016 2.135 4.990 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.218 0.407 4.778 1.00 0.00 H new ATOM 153 N LYS A 11 -8.906 -1.139 3.495 1.00 0.00 N ATOM 154 CA LYS A 11 -8.063 -2.361 3.558 1.00 0.00 C ATOM 155 C LYS A 11 -6.962 -2.217 2.521 1.00 0.00 C ATOM 156 O LYS A 11 -5.825 -2.555 2.756 1.00 0.00 O ATOM 157 CB LYS A 11 -8.888 -3.601 3.232 1.00 0.00 C ATOM 158 CG LYS A 11 -10.058 -3.732 4.198 1.00 0.00 C ATOM 159 CD LYS A 11 -10.921 -4.927 3.773 1.00 0.00 C ATOM 160 CE LYS A 11 -12.315 -4.818 4.381 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.889 -3.471 4.121 1.00 0.00 N ATOM 0 H LYS A 11 -9.775 -1.233 2.970 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.653 -2.472 4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.259 -3.540 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.259 -4.489 3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.693 -3.873 5.215 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.652 -2.818 4.197 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.993 -4.963 2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.449 -5.856 4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.964 -5.585 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.266 -4.998 5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.886 -3.567 3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.826 -2.894 4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.357 -3.009 3.356 1.00 0.00 H new ATOM 175 N LEU A 12 -7.289 -1.701 1.372 1.00 0.00 N ATOM 176 CA LEU A 12 -6.259 -1.519 0.333 1.00 0.00 C ATOM 177 C LEU A 12 -5.159 -0.660 0.926 1.00 0.00 C ATOM 178 O LEU A 12 -4.007 -1.046 0.953 1.00 0.00 O ATOM 179 CB LEU A 12 -6.884 -0.834 -0.858 1.00 0.00 C ATOM 180 CG LEU A 12 -7.804 -1.770 -1.702 1.00 0.00 C ATOM 181 CD1 LEU A 12 -7.220 -1.888 -3.096 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.953 -3.199 -1.149 1.00 0.00 C ATOM 0 H LEU A 12 -8.228 -1.399 1.113 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.847 -2.474 0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.467 0.019 -0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.093 -0.442 -1.498 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.793 -1.312 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.851 -2.539 -3.701 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.172 -0.901 -3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.216 -2.309 -3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.610 -3.775 -1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.974 -3.677 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.381 -3.159 -0.147 1.00 0.00 H new ATOM 194 N ILE A 13 -5.519 0.489 1.435 1.00 0.00 N ATOM 195 CA ILE A 13 -4.532 1.384 2.088 1.00 0.00 C ATOM 196 C ILE A 13 -3.537 0.533 2.889 1.00 0.00 C ATOM 197 O ILE A 13 -2.338 0.647 2.732 1.00 0.00 O ATOM 198 CB ILE A 13 -5.329 2.307 3.019 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.740 3.571 2.265 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.506 2.688 4.253 1.00 0.00 C ATOM 201 CD1 ILE A 13 -6.665 3.220 1.104 1.00 0.00 C ATOM 0 H ILE A 13 -6.474 0.847 1.423 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.967 1.970 1.363 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.218 1.772 3.351 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.243 4.260 2.944 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.854 4.083 1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.095 3.342 4.895 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.236 1.786 4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.600 3.207 3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.949 4.131 0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.149 2.549 0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.559 2.729 1.487 1.00 0.00 H new ATOM 213 N GLN A 14 -4.035 -0.338 3.729 1.00 0.00 N ATOM 214 CA GLN A 14 -3.123 -1.205 4.511 1.00 0.00 C ATOM 215 C GLN A 14 -2.158 -1.866 3.537 1.00 0.00 C ATOM 216 O GLN A 14 -0.960 -1.875 3.741 1.00 0.00 O ATOM 217 CB GLN A 14 -3.928 -2.273 5.242 1.00 0.00 C ATOM 218 CG GLN A 14 -4.978 -1.612 6.133 1.00 0.00 C ATOM 219 CD GLN A 14 -5.970 -2.667 6.622 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.730 -3.851 6.495 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.086 -2.283 7.182 1.00 0.00 N ATOM 0 H GLN A 14 -5.030 -0.481 3.902 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.577 -0.616 5.248 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.412 -2.933 4.522 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.264 -2.892 5.845 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.497 -1.129 6.983 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.503 -0.834 5.579 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.287 -1.289 7.289 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.756 -2.977 7.513 1.00 0.00 H new ATOM 230 N GLN A 15 -2.669 -2.391 2.458 1.00 0.00 N ATOM 231 CA GLN A 15 -1.768 -3.012 1.457 1.00 0.00 C ATOM 232 C GLN A 15 -0.812 -1.932 0.957 1.00 0.00 C ATOM 233 O GLN A 15 0.388 -2.035 1.079 1.00 0.00 O ATOM 234 CB GLN A 15 -2.578 -3.554 0.272 1.00 0.00 C ATOM 235 CG GLN A 15 -3.745 -4.402 0.777 1.00 0.00 C ATOM 236 CD GLN A 15 -4.445 -5.070 -0.408 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.756 -6.243 -0.361 1.00 0.00 O ATOM 238 NE2 GLN A 15 -4.707 -4.368 -1.475 1.00 0.00 N ATOM 0 H GLN A 15 -3.663 -2.415 2.230 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.223 -3.839 1.912 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.953 -2.727 -0.330 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.936 -4.153 -0.374 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.383 -5.159 1.472 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.451 -3.778 1.325 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.446 -3.383 -1.514 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.173 -4.804 -2.271 1.00 0.00 H new ATOM 247 N ALA A 16 -1.349 -0.888 0.399 1.00 0.00 N ATOM 248 CA ALA A 16 -0.493 0.221 -0.118 1.00 0.00 C ATOM 249 C ALA A 16 0.581 0.575 0.914 1.00 0.00 C ATOM 250 O ALA A 16 1.735 0.761 0.580 1.00 0.00 O ATOM 251 CB ALA A 16 -1.367 1.451 -0.373 1.00 0.00 C ATOM 0 H ALA A 16 -2.352 -0.750 0.276 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.013 -0.096 -1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.748 2.265 -0.751 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.134 1.207 -1.108 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.843 1.759 0.558 1.00 0.00 H new ATOM 257 N THR A 17 0.217 0.673 2.163 1.00 0.00 N ATOM 258 CA THR A 17 1.213 1.016 3.200 1.00 0.00 C ATOM 259 C THR A 17 2.341 -0.025 3.185 1.00 0.00 C ATOM 260 O THR A 17 3.506 0.315 3.260 1.00 0.00 O ATOM 261 CB THR A 17 0.493 1.045 4.557 1.00 0.00 C ATOM 262 OG1 THR A 17 -0.117 2.315 4.735 1.00 0.00 O ATOM 263 CG2 THR A 17 1.477 0.794 5.693 1.00 0.00 C ATOM 0 H THR A 17 -0.733 0.528 2.505 1.00 0.00 H new ATOM 0 HA THR A 17 1.659 1.992 3.012 1.00 0.00 H new ATOM 0 HB THR A 17 -0.263 0.260 4.571 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.579 2.338 5.599 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.947 0.819 6.645 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.943 -0.183 5.562 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.246 1.566 5.686 1.00 0.00 H new