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= -4.16! C(o=-4.2!,f=-4.5!) USER MOD Single : A 17 ASN : amide:sc= -9.51! C(o=-9.5!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.694 -0.723 0.460 1.00 0.00 N ATOM 138 CA GLU A 9 3.643 -0.794 1.460 1.00 0.00 C ATOM 139 C GLU A 9 2.272 -0.855 0.785 1.00 0.00 C ATOM 140 O GLU A 9 1.281 -1.224 1.415 1.00 0.00 O ATOM 141 CB GLU A 9 3.726 0.388 2.429 1.00 0.00 C ATOM 142 CG GLU A 9 2.403 1.155 2.471 1.00 0.00 C ATOM 143 CD GLU A 9 2.439 2.253 3.536 1.00 0.00 C ATOM 144 OE1 GLU A 9 3.389 2.223 4.349 1.00 0.00 O ATOM 145 OE2 GLU A 9 1.519 3.097 3.513 1.00 0.00 O ATOM 0 HA GLU A 9 3.782 -1.706 2.040 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.974 0.028 3.427 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.530 1.058 2.123 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.204 1.597 1.495 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.585 0.466 2.682 1.00 0.00 H new ATOM 153 N ASP A 10 2.257 -0.488 -0.487 1.00 0.00 N ATOM 154 CA ASP A 10 1.024 -0.497 -1.255 1.00 0.00 C ATOM 155 C ASP A 10 0.968 -1.765 -2.110 1.00 0.00 C ATOM 156 O ASP A 10 -0.067 -2.079 -2.694 1.00 0.00 O ATOM 157 CB ASP A 10 0.950 0.710 -2.193 1.00 0.00 C ATOM 158 CG ASP A 10 -0.162 1.710 -1.874 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.425 2.565 -2.748 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.724 1.600 -0.762 1.00 0.00 O ATOM 0 H ASP A 10 3.080 -0.182 -1.006 1.00 0.00 H new ATOM 0 HA ASP A 10 0.191 -0.460 -0.554 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.906 1.232 -2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.813 0.351 -3.213 1.00 0.00 H new ATOM 166 N LYS A 11 2.096 -2.459 -2.155 1.00 0.00 N ATOM 167 CA LYS A 11 2.189 -3.685 -2.928 1.00 0.00 C ATOM 168 C LYS A 11 2.135 -4.887 -1.982 1.00 0.00 C ATOM 169 O LYS A 11 1.744 -5.979 -2.383 1.00 0.00 O ATOM 170 CB LYS A 11 3.430 -3.662 -3.822 1.00 0.00 C ATOM 171 CG LYS A 11 3.865 -2.226 -4.119 1.00 0.00 C ATOM 172 CD LYS A 11 3.198 -1.703 -5.392 1.00 0.00 C ATOM 173 CE LYS A 11 3.322 -0.181 -5.490 1.00 0.00 C ATOM 174 NZ LYS A 11 2.743 0.306 -6.762 1.00 0.00 N ATOM 0 H LYS A 11 2.953 -2.195 -1.669 1.00 0.00 H new ATOM 0 HA LYS A 11 1.338 -3.773 -3.604 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.244 -4.199 -3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.219 -4.183 -4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.606 -1.583 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.949 -2.186 -4.229 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.659 -2.166 -6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.146 -1.987 -5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.811 0.286 -4.648 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.371 0.109 -5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.836 1.341 -6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.249 -0.126 -7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.737 0.046 -6.808 1.00 0.00 H new ATOM 188 N ILE A 12 2.534 -4.639 -0.742 1.00 0.00 N ATOM 189 CA ILE A 12 2.535 -5.686 0.265 1.00 0.00 C ATOM 190 C ILE A 12 1.218 -5.642 1.044 1.00 0.00 C ATOM 191 O ILE A 12 0.866 -6.601 1.730 1.00 0.00 O ATOM 192 CB ILE A 12 3.777 -5.575 1.152 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.809 -4.232 1.883 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.052 -5.819 0.342 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.834 -4.225 3.063 1.00 0.00 C ATOM 0 H ILE A 12 2.858 -3.730 -0.413 1.00 0.00 H new ATOM 0 HA ILE A 12 2.594 -6.667 -0.207 1.00 0.00 H new ATOM 0 HB ILE A 12 3.726 -6.354 1.913 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.819 -4.033 2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.552 -3.431 1.190 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.920 -5.734 0.996 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.021 -6.818 -0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.124 -5.079 -0.455 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.877 -3.258 3.565 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.821 -4.400 2.699 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.108 -5.011 3.766 1.00 0.00 H new ATOM 207 N LEU A 13 0.526 -4.519 0.912 1.00 0.00 N ATOM 208 CA LEU A 13 -0.743 -4.336 1.594 1.00 0.00 C ATOM 209 C LEU A 13 -1.879 -4.812 0.684 1.00 0.00 C ATOM 210 O LEU A 13 -2.655 -5.687 1.060 1.00 0.00 O ATOM 211 CB LEU A 13 -0.896 -2.888 2.064 1.00 0.00 C ATOM 212 CG LEU A 13 -0.044 -2.481 3.267 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.327 -1.033 3.673 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.242 -3.451 4.433 1.00 0.00 C ATOM 0 H LEU A 13 0.821 -3.726 0.342 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.781 -4.944 2.498 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.652 -2.229 1.231 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.944 -2.716 2.311 1.00 0.00 H new ATOM 0 HG LEU A 13 1.005 -2.536 2.977 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.291 -0.768 4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.095 -0.370 2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.379 -0.928 3.938 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.375 -3.138 5.275 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.290 -3.452 4.732 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.048 -4.455 4.124 1.00 0.00 H new ATOM 226 N VAL A 14 -1.939 -4.212 -0.496 1.00 0.00 N ATOM 227 CA VAL A 14 -2.966 -4.561 -1.462 1.00 0.00 C ATOM 228 C VAL A 14 -3.185 -6.075 -1.440 1.00 0.00 C ATOM 229 O VAL A 14 -4.255 -6.555 -1.812 1.00 0.00 O ATOM 230 CB VAL A 14 -2.585 -4.032 -2.845 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.201 -4.894 -3.951 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.991 -2.566 -3.003 1.00 0.00 C ATOM 0 H VAL A 14 -1.292 -3.486 -0.805 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.914 -4.091 -1.200 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.501 -4.091 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.915 -4.496 -4.925 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.840 -5.918 -3.857 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.287 -4.882 -3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.708 -2.215 -3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.070 -2.472 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.485 -1.965 -2.248 1.00 0.00 H new ATOM 242 N GLN A 15 -2.157 -6.784 -1.000 1.00 0.00 N ATOM 243 CA GLN A 15 -2.223 -8.234 -0.925 1.00 0.00 C ATOM 244 C GLN A 15 -3.048 -8.664 0.290 1.00 0.00 C ATOM 245 O GLN A 15 -4.035 -9.384 0.152 1.00 0.00 O ATOM 246 CB GLN A 15 -0.823 -8.846 -0.883 1.00 0.00 C ATOM 247 CG GLN A 15 0.246 -7.791 -1.174 1.00 0.00 C ATOM 248 CD GLN A 15 1.565 -8.446 -1.590 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.990 -8.375 -2.731 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.185 -9.087 -0.603 1.00 0.00 N ATOM 0 H GLN A 15 -1.272 -6.381 -0.691 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.716 -8.603 -1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.645 -9.288 0.097 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.752 -9.652 -1.614 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.100 -7.127 -1.966 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.405 -7.176 -0.289 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.773 -9.107 0.330 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.072 -9.558 -0.779 1.00 0.00 H new ATOM 259 N ALA A 16 -2.611 -8.206 1.454 1.00 0.00 N ATOM 260 CA ALA A 16 -3.296 -8.534 2.693 1.00 0.00 C ATOM 261 C ALA A 16 -4.548 -7.665 2.825 1.00 0.00 C ATOM 262 O ALA A 16 -5.370 -7.885 3.713 1.00 0.00 O ATOM 263 CB ALA A 16 -2.334 -8.355 3.870 1.00 0.00 C ATOM 0 H ALA A 16 -1.791 -7.610 1.565 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.618 -9.575 2.690 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.847 -8.601 4.800 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.477 -9.016 3.743 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.992 -7.321 3.907 1.00 0.00 H new ATOM 269 N ASN A 17 -4.652 -6.695 1.929 1.00 0.00 N ATOM 270 CA ASN A 17 -5.790 -5.791 1.934 1.00 0.00 C ATOM 271 C ASN A 17 -6.870 -6.332 0.995 1.00 0.00 C ATOM 272 O ASN A 17 -8.062 -6.140 1.237 1.00 0.00 O ATOM 273 CB ASN A 17 -5.390 -4.399 1.440 1.00 0.00 C ATOM 274 CG ASN A 17 -4.467 -3.706 2.444 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.710 -2.596 2.889 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.395 -4.421 2.776 1.00 0.00 N ATOM 0 H ASN A 17 -3.967 -6.515 1.195 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.159 -5.719 2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.888 -4.482 0.476 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.283 -3.794 1.284 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.717 -4.046 3.440 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.251 -5.344 2.367 1.00 0.00 H new ATOM 283 N GLU A 18 -6.416 -6.999 -0.056 1.00 0.00 N ATOM 284 CA GLU A 18 -7.329 -7.570 -1.031 1.00 0.00 C ATOM 285 C GLU A 18 -7.570 -6.582 -2.175 1.00 0.00 C ATOM 286 O GLU A 18 -8.261 -6.901 -3.141 1.00 0.00 O ATOM 287 CB GLU A 18 -8.649 -7.979 -0.374 1.00 0.00 C ATOM 288 CG GLU A 18 -9.756 -6.971 -0.689 1.00 0.00 C ATOM 289 CD GLU A 18 -11.071 -7.374 -0.023 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.993 -7.762 -0.774 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.127 -7.285 1.223 1.00 0.00 O ATOM 0 H GLU A 18 -5.428 -7.157 -0.253 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.872 -8.470 -1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.943 -8.968 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.515 -8.051 0.705 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.459 -5.980 -0.345 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.896 -6.905 -1.768 1.00 0.00 H new