USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, 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 15 GLN : amide:sc= 0.0434 X(o=0.043,f=0) USER MOD ----------------------------------------------------------------- ATOM 217 N GLN A 15 -1.334 2.134 -11.148 1.00 0.00 N ATOM 218 CA GLN A 15 -0.030 2.667 -11.653 1.00 0.00 C ATOM 219 C GLN A 15 0.644 3.445 -10.511 1.00 0.00 C ATOM 220 O GLN A 15 1.055 4.582 -10.652 1.00 0.00 O ATOM 221 CB GLN A 15 -0.301 3.591 -12.877 1.00 0.00 C ATOM 222 CG GLN A 15 -1.423 4.615 -12.557 1.00 0.00 C ATOM 223 CD GLN A 15 -1.094 5.956 -13.223 1.00 0.00 C ATOM 224 OE1 GLN A 15 -1.690 6.341 -14.209 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.147 6.694 -12.712 1.00 0.00 N ATOM 0 HA GLN A 15 0.629 1.860 -11.973 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.613 4.119 -13.149 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.588 2.987 -13.738 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.383 4.244 -12.917 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.515 4.745 -11.479 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.357 6.376 -11.884 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.089 7.589 -13.140 1.00 0.00 H new ATOM 234 N PHE A 16 0.724 2.763 -9.399 1.00 0.00 N ATOM 235 CA PHE A 16 1.343 3.318 -8.159 1.00 0.00 C ATOM 236 C PHE A 16 2.267 2.218 -7.646 1.00 0.00 C ATOM 237 O PHE A 16 3.448 2.422 -7.440 1.00 0.00 O ATOM 238 CB PHE A 16 0.210 3.645 -7.154 1.00 0.00 C ATOM 239 CG PHE A 16 0.770 3.828 -5.731 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.650 4.858 -5.445 1.00 0.00 C ATOM 241 CD2 PHE A 16 0.402 2.960 -4.719 1.00 0.00 C ATOM 242 CE1 PHE A 16 2.151 5.016 -4.169 1.00 0.00 C ATOM 243 CE2 PHE A 16 0.903 3.118 -3.443 1.00 0.00 C ATOM 244 CZ PHE A 16 1.778 4.145 -3.168 1.00 0.00 C ATOM 0 H PHE A 16 0.373 1.811 -9.297 1.00 0.00 H new ATOM 0 HA PHE A 16 1.906 4.237 -8.320 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.306 4.553 -7.465 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.527 2.842 -7.158 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.946 5.543 -6.226 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.283 2.152 -4.929 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.836 5.823 -3.954 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.609 2.436 -2.659 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.171 4.268 -2.170 1.00 0.00 H new ATOM 254 N LEU A 17 1.666 1.073 -7.465 1.00 0.00 N ATOM 255 CA LEU A 17 2.394 -0.130 -6.973 1.00 0.00 C ATOM 256 C LEU A 17 3.312 -0.558 -8.117 1.00 0.00 C ATOM 257 O LEU A 17 4.444 -0.954 -7.915 1.00 0.00 O ATOM 258 CB LEU A 17 1.385 -1.253 -6.649 1.00 0.00 C ATOM 259 CG LEU A 17 0.337 -0.758 -5.605 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.996 -0.409 -6.312 1.00 0.00 C ATOM 261 CD2 LEU A 17 0.075 -1.873 -4.570 1.00 0.00 C ATOM 0 H LEU A 17 0.674 0.919 -7.643 1.00 0.00 H new ATOM 0 HA LEU A 17 2.960 0.079 -6.065 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.878 -1.569 -7.561 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.913 -2.123 -6.259 1.00 0.00 H new ATOM 0 HG LEU A 17 0.728 0.130 -5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.720 -0.065 -5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.823 0.378 -7.046 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.384 -1.295 -6.815 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.657 -1.527 -3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.309 -2.758 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.006 -2.122 -4.060 1.00 0.00 H new ATOM 273 N VAL A 18 2.754 -0.445 -9.297 1.00 0.00 N ATOM 274 CA VAL A 18 3.490 -0.811 -10.535 1.00 0.00 C ATOM 275 C VAL A 18 4.475 0.294 -10.852 1.00 0.00 C ATOM 276 O VAL A 18 5.593 0.022 -11.231 1.00 0.00 O ATOM 277 CB VAL A 18 2.454 -1.006 -11.680 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.998 -0.574 -13.073 1.00 0.00 C ATOM 279 CG2 VAL A 18 2.147 -2.504 -11.728 1.00 0.00 C ATOM 0 H VAL A 18 1.804 -0.108 -9.451 1.00 0.00 H new ATOM 0 HA VAL A 18 4.047 -1.740 -10.413 1.00 0.00 H new ATOM 0 HB VAL A 18 1.580 -0.388 -11.475 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.230 -0.734 -13.829 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.267 0.482 -13.047 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.879 -1.167 -13.320 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.422 -2.702 -12.517 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.064 -3.057 -11.931 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.736 -2.822 -10.770 1.00 0.00 H new ATOM 289 N PHE A 19 4.039 1.512 -10.685 1.00 0.00 N ATOM 290 CA PHE A 19 4.958 2.650 -10.979 1.00 0.00 C ATOM 291 C PHE A 19 6.190 2.602 -10.052 1.00 0.00 C ATOM 292 O PHE A 19 7.223 3.165 -10.357 1.00 0.00 O ATOM 293 CB PHE A 19 4.199 3.976 -10.782 1.00 0.00 C ATOM 294 CG PHE A 19 5.098 5.144 -11.236 1.00 0.00 C ATOM 295 CD1 PHE A 19 5.557 5.207 -12.541 1.00 0.00 C ATOM 296 CD2 PHE A 19 5.465 6.139 -10.346 1.00 0.00 C ATOM 297 CE1 PHE A 19 6.368 6.245 -12.950 1.00 0.00 C ATOM 298 CE2 PHE A 19 6.278 7.178 -10.756 1.00 0.00 C ATOM 299 CZ PHE A 19 6.730 7.231 -12.057 1.00 0.00 C ATOM 0 H PHE A 19 3.105 1.767 -10.364 1.00 0.00 H new ATOM 0 HA PHE A 19 5.303 2.575 -12.010 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.273 3.968 -11.357 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.923 4.099 -9.735 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.278 4.437 -13.245 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.114 6.103 -9.325 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.720 6.285 -13.970 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.560 7.950 -10.056 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.366 8.043 -12.376 1.00 0.00 H new ATOM 309 N PHE A 20 6.030 1.914 -8.950 1.00 0.00 N ATOM 310 CA PHE A 20 7.121 1.771 -7.943 1.00 0.00 C ATOM 311 C PHE A 20 7.982 0.518 -8.191 1.00 0.00 C ATOM 312 O PHE A 20 8.948 0.300 -7.483 1.00 0.00 O ATOM 313 CB PHE A 20 6.451 1.722 -6.557 1.00 0.00 C ATOM 314 CG PHE A 20 7.482 1.824 -5.417 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.314 2.926 -5.307 1.00 0.00 C ATOM 316 CD2 PHE A 20 7.583 0.813 -4.478 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.227 3.015 -4.277 1.00 0.00 C ATOM 318 CE2 PHE A 20 8.496 0.901 -3.449 1.00 0.00 C ATOM 319 CZ PHE A 20 9.319 2.003 -3.347 1.00 0.00 C ATOM 0 H PHE A 20 5.165 1.434 -8.702 1.00 0.00 H new ATOM 0 HA PHE A 20 7.806 2.616 -8.015 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.733 2.538 -6.472 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.890 0.793 -6.457 1.00 0.00 H new ATOM 0 HD1 PHE A 20 8.247 3.722 -6.034 1.00 0.00 H new ATOM 0 HD2 PHE A 20 6.941 -0.052 -4.552 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.870 3.879 -4.200 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.567 0.106 -2.722 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.034 2.072 -2.540 1.00 0.00 H new ATOM 329 N ALA A 21 7.633 -0.281 -9.175 1.00 0.00 N ATOM 330 CA ALA A 21 8.437 -1.508 -9.448 1.00 0.00 C ATOM 331 C ALA A 21 8.880 -1.722 -10.901 1.00 0.00 C ATOM 332 O ALA A 21 9.931 -2.283 -11.144 1.00 0.00 O ATOM 333 CB ALA A 21 7.608 -2.696 -8.975 1.00 0.00 C ATOM 0 H ALA A 21 6.834 -0.135 -9.792 1.00 0.00 H new ATOM 0 HA ALA A 21 9.378 -1.393 -8.910 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.159 -3.619 -9.156 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.406 -2.597 -7.909 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.666 -2.723 -9.522 1.00 0.00 H new ATOM 339 N GLU A 22 8.076 -1.276 -11.825 1.00 0.00 N ATOM 340 CA GLU A 22 8.389 -1.420 -13.274 1.00 0.00 C ATOM 341 C GLU A 22 9.492 -0.417 -13.616 1.00 0.00 C ATOM 342 O GLU A 22 10.393 -0.688 -14.386 1.00 0.00 O ATOM 343 CB GLU A 22 7.081 -1.143 -14.059 1.00 0.00 C ATOM 344 CG GLU A 22 7.352 -0.839 -15.553 1.00 0.00 C ATOM 345 CD GLU A 22 7.468 0.685 -15.782 1.00 0.00 C ATOM 346 OE1 GLU A 22 6.430 1.325 -15.725 1.00 0.00 O ATOM 347 OE2 GLU A 22 8.585 1.125 -15.999 1.00 0.00 O ATOM 0 H GLU A 22 7.192 -0.806 -11.631 1.00 0.00 H new ATOM 0 HA GLU A 22 8.745 -2.417 -13.534 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.421 -2.007 -13.979 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.559 -0.300 -13.607 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.271 -1.331 -15.870 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.546 -1.245 -16.165 1.00 0.00 H new ATOM 354 N ASP A 23 9.350 0.722 -12.998 1.00 0.00 N ATOM 355 CA ASP A 23 10.296 1.853 -13.175 1.00 0.00 C ATOM 356 C ASP A 23 11.460 1.768 -12.188 1.00 0.00 C ATOM 357 O ASP A 23 12.615 1.701 -12.565 1.00 0.00 O ATOM 358 CB ASP A 23 9.531 3.179 -12.964 1.00 0.00 C ATOM 359 CG ASP A 23 8.198 3.170 -13.733 1.00 0.00 C ATOM 360 OD1 ASP A 23 7.294 2.523 -13.229 1.00 0.00 O ATOM 361 OD2 ASP A 23 8.150 3.801 -14.775 1.00 0.00 O ATOM 0 H ASP A 23 8.585 0.919 -12.353 1.00 0.00 H new ATOM 0 HA ASP A 23 10.710 1.807 -14.182 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.342 3.330 -11.901 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.144 4.015 -13.300 1.00 0.00 H new ATOM 366 N VAL A 24 11.082 1.777 -10.938 1.00 0.00 N ATOM 367 CA VAL A 24 12.060 1.710 -9.812 1.00 0.00 C ATOM 368 C VAL A 24 12.588 0.301 -9.544 1.00 0.00 C ATOM 369 O VAL A 24 13.783 0.076 -9.541 1.00 0.00 O ATOM 370 CB VAL A 24 11.397 2.233 -8.518 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.458 2.809 -7.565 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.315 3.290 -8.800 1.00 0.00 C ATOM 0 H VAL A 24 10.107 1.830 -10.642 1.00 0.00 H new ATOM 0 HA VAL A 24 12.908 2.328 -10.109 1.00 0.00 H new ATOM 0 HB VAL A 24 10.907 1.381 -8.046 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.974 3.173 -6.659 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.175 2.030 -7.306 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.978 3.633 -8.054 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.880 3.625 -7.859 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.762 4.140 -9.316 1.00 0.00 H new ATOM 0 HG23 VAL A 24 9.535 2.855 -9.425 1.00 0.00 H new ATOM 382 N GLY A 25 11.669 -0.605 -9.325 1.00 0.00 N ATOM 383 CA GLY A 25 12.052 -2.021 -9.038 1.00 0.00 C ATOM 384 C GLY A 25 12.605 -2.023 -7.610 1.00 0.00 C ATOM 385 O GLY A 25 13.586 -2.677 -7.318 1.00 0.00 O ATOM 0 H GLY A 25 10.665 -0.424 -9.333 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.191 -2.684 -9.125 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.800 -2.375 -9.747 1.00 0.00 H new