USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 82 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -4.66! C(o=-4.7!,f=-4.8!) USER MOD Single : A 17 ASN : amide:sc= -8.25! C(o=-8.2!,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 5.129 -1.167 0.889 1.00 0.00 N ATOM 138 CA GLU A 9 4.083 -1.370 1.876 1.00 0.00 C ATOM 139 C GLU A 9 2.705 -1.269 1.218 1.00 0.00 C ATOM 140 O GLU A 9 1.693 -1.585 1.839 1.00 0.00 O ATOM 141 CB GLU A 9 4.215 -0.372 3.028 1.00 0.00 C ATOM 142 CG GLU A 9 3.176 0.745 2.907 1.00 0.00 C ATOM 143 CD GLU A 9 3.369 1.795 4.002 1.00 0.00 C ATOM 144 OE1 GLU A 9 4.359 2.551 3.896 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.523 1.817 4.923 1.00 0.00 O ATOM 0 HA GLU A 9 4.193 -2.371 2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.089 -0.890 3.979 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.217 0.057 3.029 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.257 1.217 1.928 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.173 0.323 2.976 1.00 0.00 H new ATOM 153 N ASP A 10 2.713 -0.827 -0.031 1.00 0.00 N ATOM 154 CA ASP A 10 1.477 -0.680 -0.780 1.00 0.00 C ATOM 155 C ASP A 10 1.336 -1.849 -1.758 1.00 0.00 C ATOM 156 O ASP A 10 0.278 -2.038 -2.357 1.00 0.00 O ATOM 157 CB ASP A 10 1.474 0.617 -1.591 1.00 0.00 C ATOM 158 CG ASP A 10 0.145 0.953 -2.269 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.874 0.366 -1.844 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.178 1.788 -3.200 1.00 0.00 O ATOM 0 H ASP A 10 3.556 -0.566 -0.543 1.00 0.00 H new ATOM 0 HA ASP A 10 0.652 -0.661 -0.068 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.746 1.441 -0.931 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.248 0.551 -2.356 1.00 0.00 H new ATOM 166 N LYS A 11 2.419 -2.601 -1.891 1.00 0.00 N ATOM 167 CA LYS A 11 2.430 -3.745 -2.786 1.00 0.00 C ATOM 168 C LYS A 11 2.291 -5.030 -1.967 1.00 0.00 C ATOM 169 O LYS A 11 1.817 -6.046 -2.475 1.00 0.00 O ATOM 170 CB LYS A 11 3.673 -3.717 -3.677 1.00 0.00 C ATOM 171 CG LYS A 11 4.184 -2.286 -3.860 1.00 0.00 C ATOM 172 CD LYS A 11 3.476 -1.596 -5.027 1.00 0.00 C ATOM 173 CE LYS A 11 3.814 -0.104 -5.068 1.00 0.00 C ATOM 174 NZ LYS A 11 5.115 0.114 -5.738 1.00 0.00 N ATOM 0 H LYS A 11 3.295 -2.440 -1.394 1.00 0.00 H new ATOM 0 HA LYS A 11 1.578 -3.705 -3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.456 -4.333 -3.235 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.438 -4.150 -4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.021 -1.718 -2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.259 -2.300 -4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.772 -2.065 -5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.398 -1.726 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.030 0.438 -5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.849 0.295 -4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.329 1.131 -5.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.862 -0.387 -5.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.069 -0.249 -6.712 1.00 0.00 H new ATOM 188 N ILE A 12 2.710 -4.943 -0.714 1.00 0.00 N ATOM 189 CA ILE A 12 2.637 -6.085 0.181 1.00 0.00 C ATOM 190 C ILE A 12 1.334 -6.021 0.978 1.00 0.00 C ATOM 191 O ILE A 12 0.914 -7.015 1.571 1.00 0.00 O ATOM 192 CB ILE A 12 3.890 -6.162 1.056 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.030 -4.909 1.925 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.138 -6.411 0.206 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.066 -4.956 3.111 1.00 0.00 C ATOM 0 H ILE A 12 3.102 -4.099 -0.297 1.00 0.00 H new ATOM 0 HA ILE A 12 2.617 -7.014 -0.389 1.00 0.00 H new ATOM 0 HB ILE A 12 3.784 -7.012 1.730 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.055 -4.826 2.287 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.831 -4.021 1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.014 -6.461 0.852 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.030 -7.353 -0.332 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.260 -5.597 -0.508 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.185 -4.055 3.713 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.041 -5.015 2.745 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.284 -5.832 3.722 1.00 0.00 H new ATOM 207 N LEU A 13 0.728 -4.843 0.968 1.00 0.00 N ATOM 208 CA LEU A 13 -0.520 -4.637 1.684 1.00 0.00 C ATOM 209 C LEU A 13 -1.694 -4.900 0.739 1.00 0.00 C ATOM 210 O LEU A 13 -2.547 -5.740 1.021 1.00 0.00 O ATOM 211 CB LEU A 13 -0.547 -3.248 2.324 1.00 0.00 C ATOM 212 CG LEU A 13 0.364 -3.053 3.540 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.180 -1.659 4.144 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.146 -4.160 4.572 1.00 0.00 C ATOM 0 H LEU A 13 1.078 -4.021 0.475 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.608 -5.345 2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.271 -2.515 1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.572 -3.027 2.623 1.00 0.00 H new ATOM 0 HG LEU A 13 1.399 -3.125 3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.838 -1.546 5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.427 -0.904 3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.856 -1.533 4.459 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.805 -3.997 5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.891 -4.146 4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.368 -5.127 4.121 1.00 0.00 H new ATOM 226 N VAL A 14 -1.699 -4.166 -0.364 1.00 0.00 N ATOM 227 CA VAL A 14 -2.755 -4.310 -1.353 1.00 0.00 C ATOM 228 C VAL A 14 -3.112 -5.790 -1.501 1.00 0.00 C ATOM 229 O VAL A 14 -4.222 -6.127 -1.911 1.00 0.00 O ATOM 230 CB VAL A 14 -2.326 -3.665 -2.672 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.986 -4.365 -3.864 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.636 -2.167 -2.676 1.00 0.00 C ATOM 0 H VAL A 14 -0.990 -3.470 -0.595 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.656 -3.789 -1.028 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.247 -3.784 -2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.665 -3.888 -4.790 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.694 -5.415 -3.877 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.070 -4.291 -3.775 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.321 -1.733 -3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.708 -2.017 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.100 -1.682 -1.860 1.00 0.00 H new ATOM 242 N GLN A 15 -2.151 -6.636 -1.156 1.00 0.00 N ATOM 243 CA GLN A 15 -2.351 -8.071 -1.244 1.00 0.00 C ATOM 244 C GLN A 15 -3.217 -8.560 -0.082 1.00 0.00 C ATOM 245 O GLN A 15 -4.265 -9.166 -0.295 1.00 0.00 O ATOM 246 CB GLN A 15 -1.012 -8.811 -1.278 1.00 0.00 C ATOM 247 CG GLN A 15 0.152 -7.829 -1.425 1.00 0.00 C ATOM 248 CD GLN A 15 1.420 -8.546 -1.896 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.169 -9.114 -1.116 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.617 -8.491 -3.209 1.00 0.00 N ATOM 0 H GLN A 15 -1.232 -6.354 -0.815 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.873 -8.287 -2.176 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.890 -9.392 -0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.004 -9.518 -2.108 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.114 -7.048 -2.137 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.341 -7.338 -0.470 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.951 -7.999 -3.804 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.434 -8.941 -3.621 1.00 0.00 H new ATOM 259 N ALA A 16 -2.746 -8.277 1.124 1.00 0.00 N ATOM 260 CA ALA A 16 -3.464 -8.680 2.323 1.00 0.00 C ATOM 261 C ALA A 16 -4.636 -7.726 2.553 1.00 0.00 C ATOM 262 O ALA A 16 -5.480 -7.971 3.414 1.00 0.00 O ATOM 263 CB ALA A 16 -2.498 -8.716 3.509 1.00 0.00 C ATOM 0 H ALA A 16 -1.876 -7.773 1.297 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.874 -9.683 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.036 -9.018 4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.700 -9.430 3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.069 -7.725 3.659 1.00 0.00 H new ATOM 269 N ASN A 17 -4.653 -6.657 1.769 1.00 0.00 N ATOM 270 CA ASN A 17 -5.708 -5.666 1.878 1.00 0.00 C ATOM 271 C ASN A 17 -6.813 -5.991 0.870 1.00 0.00 C ATOM 272 O ASN A 17 -7.986 -5.717 1.121 1.00 0.00 O ATOM 273 CB ASN A 17 -5.182 -4.264 1.565 1.00 0.00 C ATOM 274 CG ASN A 17 -4.218 -3.784 2.652 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.384 -2.731 3.245 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.205 -4.614 2.881 1.00 0.00 N ATOM 0 H ASN A 17 -3.952 -6.457 1.056 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.088 -5.689 2.899 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.674 -4.269 0.600 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.017 -3.569 1.482 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.508 -4.385 3.589 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.125 -5.480 2.348 1.00 0.00 H new ATOM 283 N GLU A 18 -6.400 -6.570 -0.248 1.00 0.00 N ATOM 284 CA GLU A 18 -7.340 -6.935 -1.294 1.00 0.00 C ATOM 285 C GLU A 18 -7.440 -5.816 -2.331 1.00 0.00 C ATOM 286 O GLU A 18 -8.089 -5.978 -3.364 1.00 0.00 O ATOM 287 CB GLU A 18 -8.714 -7.263 -0.705 1.00 0.00 C ATOM 288 CG GLU A 18 -9.695 -6.111 -0.928 1.00 0.00 C ATOM 289 CD GLU A 18 -11.072 -6.442 -0.349 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.306 -6.053 0.816 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.858 -7.078 -1.085 1.00 0.00 O ATOM 0 H GLU A 18 -5.426 -6.795 -0.452 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.971 -7.832 -1.792 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.103 -8.171 -1.165 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.618 -7.462 0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.309 -5.205 -0.461 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.785 -5.907 -1.995 1.00 0.00 H new