USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 125 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 16 ASN : amide:sc= 0.349 X(o=0.35,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.08 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 5.012 2.505 -9.566 1.00 0.00 N ATOM 225 CA LEU A 15 3.529 2.737 -9.655 1.00 0.00 C ATOM 226 C LEU A 15 3.238 4.124 -10.246 1.00 0.00 C ATOM 227 O LEU A 15 3.679 5.139 -9.728 1.00 0.00 O ATOM 228 CB LEU A 15 2.892 2.641 -8.255 1.00 0.00 C ATOM 229 CG LEU A 15 2.051 1.363 -8.149 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.835 1.016 -6.677 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.690 1.574 -8.810 1.00 0.00 C ATOM 0 HA LEU A 15 3.102 1.972 -10.304 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.670 2.639 -7.492 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.267 3.514 -8.070 1.00 0.00 H new ATOM 0 HG LEU A 15 2.578 0.552 -8.652 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.237 0.108 -6.601 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.800 0.857 -6.195 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.314 1.836 -6.183 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.101 0.661 -8.729 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.166 2.389 -8.311 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.831 1.823 -9.862 1.00 0.00 H new ATOM 243 N ASN A 16 2.478 4.158 -11.321 1.00 0.00 N ATOM 244 CA ASN A 16 2.107 5.464 -11.978 1.00 0.00 C ATOM 245 C ASN A 16 0.962 6.141 -11.184 1.00 0.00 C ATOM 246 O ASN A 16 0.523 5.630 -10.166 1.00 0.00 O ATOM 247 CB ASN A 16 1.662 5.194 -13.428 1.00 0.00 C ATOM 248 CG ASN A 16 2.890 5.135 -14.345 1.00 0.00 C ATOM 249 OD1 ASN A 16 3.203 6.095 -15.019 1.00 0.00 O ATOM 250 ND2 ASN A 16 3.604 4.042 -14.405 1.00 0.00 N ATOM 0 H ASN A 16 2.094 3.330 -11.777 1.00 0.00 H new ATOM 0 HA ASN A 16 2.970 6.130 -11.986 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.112 4.254 -13.480 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.984 5.979 -13.762 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.420 3.999 -15.016 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.346 3.232 -13.841 1.00 0.00 H new ATOM 257 N SER A 17 0.486 7.296 -11.635 1.00 0.00 N ATOM 258 CA SER A 17 -0.623 8.026 -10.907 1.00 0.00 C ATOM 259 C SER A 17 -1.897 7.175 -10.862 1.00 0.00 C ATOM 260 O SER A 17 -2.289 6.711 -9.807 1.00 0.00 O ATOM 261 CB SER A 17 -0.902 9.387 -11.577 1.00 0.00 C ATOM 262 OG SER A 17 -1.059 9.218 -12.985 1.00 0.00 O ATOM 0 H SER A 17 0.820 7.763 -12.478 1.00 0.00 H new ATOM 0 HA SER A 17 -0.299 8.205 -9.882 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.803 9.832 -11.154 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.082 10.075 -11.375 1.00 0.00 H new ATOM 0 HG SER A 17 -1.237 10.087 -13.401 1.00 0.00 H new ATOM 268 N MET A 18 -2.515 6.959 -11.997 1.00 0.00 N ATOM 269 CA MET A 18 -3.775 6.116 -12.073 1.00 0.00 C ATOM 270 C MET A 18 -3.505 4.665 -11.634 1.00 0.00 C ATOM 271 O MET A 18 -4.400 3.977 -11.181 1.00 0.00 O ATOM 272 CB MET A 18 -4.337 6.130 -13.502 1.00 0.00 C ATOM 273 CG MET A 18 -5.130 7.419 -13.733 1.00 0.00 C ATOM 274 SD MET A 18 -5.802 7.416 -15.413 1.00 0.00 S ATOM 275 CE MET A 18 -6.950 8.798 -15.204 1.00 0.00 C ATOM 0 H MET A 18 -2.204 7.332 -12.894 1.00 0.00 H new ATOM 0 HA MET A 18 -4.507 6.549 -11.391 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.523 6.058 -14.224 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.979 5.264 -13.659 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.938 7.497 -13.006 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.486 8.286 -13.588 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.482 8.974 -16.139 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.667 8.560 -14.418 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.394 9.694 -14.929 1.00 0.00 H new ATOM 285 N GLU A 19 -2.276 4.222 -11.720 1.00 0.00 N ATOM 286 CA GLU A 19 -1.916 2.844 -11.253 1.00 0.00 C ATOM 287 C GLU A 19 -1.986 2.836 -9.714 1.00 0.00 C ATOM 288 O GLU A 19 -2.498 1.905 -9.119 1.00 0.00 O ATOM 289 CB GLU A 19 -0.492 2.491 -11.686 1.00 0.00 C ATOM 290 CG GLU A 19 -0.439 2.180 -13.185 1.00 0.00 C ATOM 291 CD GLU A 19 0.802 1.328 -13.488 1.00 0.00 C ATOM 292 OE1 GLU A 19 1.905 1.828 -13.319 1.00 0.00 O ATOM 293 OE2 GLU A 19 0.628 0.187 -13.881 1.00 0.00 O ATOM 0 H GLU A 19 -1.497 4.761 -12.098 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.603 2.116 -11.684 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.178 3.320 -11.458 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.138 1.630 -11.119 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.341 1.649 -13.489 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.406 3.106 -13.758 1.00 0.00 H new ATOM 300 N ARG A 20 -1.477 3.891 -9.076 1.00 0.00 N ATOM 301 CA ARG A 20 -1.505 3.994 -7.577 1.00 0.00 C ATOM 302 C ARG A 20 -2.923 4.243 -7.052 1.00 0.00 C ATOM 303 O ARG A 20 -3.216 3.928 -5.913 1.00 0.00 O ATOM 304 CB ARG A 20 -0.553 5.113 -7.102 1.00 0.00 C ATOM 305 CG ARG A 20 0.492 4.538 -6.130 1.00 0.00 C ATOM 306 CD ARG A 20 -0.101 4.400 -4.719 1.00 0.00 C ATOM 307 NE ARG A 20 1.017 4.318 -3.723 1.00 0.00 N ATOM 308 CZ ARG A 20 1.075 3.337 -2.850 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.417 2.132 -3.238 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.799 3.569 -1.589 1.00 0.00 N ATOM 0 H ARG A 20 -1.042 4.686 -9.545 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.167 3.040 -7.172 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.054 5.565 -7.959 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.123 5.902 -6.611 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.830 3.565 -6.485 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.366 5.188 -6.101 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.742 5.253 -4.495 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.725 3.508 -4.659 1.00 0.00 H new ATOM 0 HE ARG A 20 1.743 5.034 -3.723 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.638 1.955 -4.218 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.462 1.371 -2.560 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.540 4.509 -1.288 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.843 2.810 -0.909 1.00 0.00 H new ATOM 324 N VAL A 21 -3.802 4.763 -7.874 1.00 0.00 N ATOM 325 CA VAL A 21 -5.226 5.002 -7.437 1.00 0.00 C ATOM 326 C VAL A 21 -5.981 3.662 -7.425 1.00 0.00 C ATOM 327 O VAL A 21 -6.801 3.416 -6.560 1.00 0.00 O ATOM 328 CB VAL A 21 -5.915 6.079 -8.328 1.00 0.00 C ATOM 329 CG1 VAL A 21 -4.932 7.226 -8.591 1.00 0.00 C ATOM 330 CG2 VAL A 21 -6.407 5.508 -9.671 1.00 0.00 C ATOM 0 H VAL A 21 -3.599 5.036 -8.836 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.239 5.404 -6.424 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.790 6.439 -7.787 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.412 7.981 -9.214 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.634 7.674 -7.643 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.051 6.840 -9.103 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.879 6.300 -10.252 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.561 5.105 -10.227 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.130 4.714 -9.486 1.00 0.00 H new ATOM 340 N GLU A 22 -5.634 2.783 -8.338 1.00 0.00 N ATOM 341 CA GLU A 22 -6.228 1.408 -8.381 1.00 0.00 C ATOM 342 C GLU A 22 -5.532 0.573 -7.286 1.00 0.00 C ATOM 343 O GLU A 22 -6.178 -0.184 -6.589 1.00 0.00 O ATOM 344 CB GLU A 22 -6.003 0.779 -9.772 1.00 0.00 C ATOM 345 CG GLU A 22 -6.584 -0.653 -9.832 1.00 0.00 C ATOM 346 CD GLU A 22 -8.084 -0.651 -9.491 1.00 0.00 C ATOM 347 OE1 GLU A 22 -8.867 -0.249 -10.337 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.422 -1.055 -8.390 1.00 0.00 O ATOM 0 H GLU A 22 -4.949 2.967 -9.071 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.303 1.442 -8.205 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.473 1.399 -10.536 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.936 0.752 -9.995 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.434 -1.069 -10.828 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.049 -1.297 -9.134 1.00 0.00 H new ATOM 355 N TRP A 23 -4.218 0.752 -7.108 1.00 0.00 N ATOM 356 CA TRP A 23 -3.465 0.025 -6.027 1.00 0.00 C ATOM 357 C TRP A 23 -4.097 0.399 -4.668 1.00 0.00 C ATOM 358 O TRP A 23 -4.375 -0.466 -3.868 1.00 0.00 O ATOM 359 CB TRP A 23 -1.976 0.447 -6.054 1.00 0.00 C ATOM 360 CG TRP A 23 -1.195 -0.306 -5.011 1.00 0.00 C ATOM 361 CD1 TRP A 23 -0.464 -1.422 -5.239 1.00 0.00 C ATOM 362 CD2 TRP A 23 -1.058 -0.014 -3.588 1.00 0.00 C ATOM 363 NE1 TRP A 23 0.105 -1.834 -4.046 1.00 0.00 N ATOM 364 CE2 TRP A 23 -0.232 -0.999 -3.002 1.00 0.00 C ATOM 365 CE3 TRP A 23 -1.568 0.999 -2.757 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.076 -0.981 -1.644 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -1.261 1.020 -1.389 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.439 0.031 -0.833 1.00 0.00 C ATOM 0 H TRP A 23 -3.645 1.377 -7.675 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.522 -1.052 -6.182 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.555 0.254 -7.041 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.893 1.519 -5.876 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.344 -1.911 -6.195 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.701 -2.656 -3.951 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.201 1.767 -3.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.710 -1.746 -1.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.660 1.803 -0.761 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.204 0.052 0.221 1.00 0.00 H new ATOM 379 N LEU A 24 -4.347 1.683 -4.434 1.00 0.00 N ATOM 380 CA LEU A 24 -4.992 2.140 -3.149 1.00 0.00 C ATOM 381 C LEU A 24 -6.441 1.613 -3.089 1.00 0.00 C ATOM 382 O LEU A 24 -6.886 1.138 -2.056 1.00 0.00 O ATOM 383 CB LEU A 24 -5.009 3.680 -3.092 1.00 0.00 C ATOM 384 CG LEU A 24 -3.587 4.223 -2.871 1.00 0.00 C ATOM 385 CD1 LEU A 24 -3.551 5.716 -3.211 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.172 4.031 -1.407 1.00 0.00 C ATOM 0 H LEU A 24 -4.128 2.435 -5.087 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.423 1.753 -2.304 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.418 4.080 -4.020 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.662 4.013 -2.286 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.897 3.679 -3.516 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.543 6.101 -3.054 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.836 5.859 -4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.248 6.253 -2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.164 4.419 -1.261 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.865 4.568 -0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.192 2.970 -1.159 1.00 0.00 H new ATOM 398 N ARG A 25 -7.162 1.682 -4.204 1.00 0.00 N ATOM 399 CA ARG A 25 -8.583 1.180 -4.272 1.00 0.00 C ATOM 400 C ARG A 25 -8.640 -0.332 -3.944 1.00 0.00 C ATOM 401 O ARG A 25 -9.566 -0.782 -3.300 1.00 0.00 O ATOM 402 CB ARG A 25 -9.130 1.424 -5.690 1.00 0.00 C ATOM 403 CG ARG A 25 -10.653 1.219 -5.728 1.00 0.00 C ATOM 404 CD ARG A 25 -11.018 0.261 -6.869 1.00 0.00 C ATOM 405 NE ARG A 25 -10.818 0.943 -8.188 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.804 1.032 -9.042 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.697 1.985 -8.912 1.00 0.00 N ATOM 408 NH2 ARG A 25 -11.887 0.173 -10.030 1.00 0.00 N ATOM 0 H ARG A 25 -6.814 2.072 -5.080 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.189 1.715 -3.540 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.886 2.437 -6.010 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.649 0.744 -6.393 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.999 0.815 -4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.155 2.176 -5.869 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.400 -0.635 -6.815 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.055 -0.060 -6.769 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.908 1.340 -8.421 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.621 2.654 -8.146 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.467 2.056 -9.577 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.184 -0.560 -10.129 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.654 0.238 -10.699 1.00 0.00 H new ATOM 422 N LYS A 26 -7.657 -1.102 -4.382 1.00 0.00 N ATOM 423 CA LYS A 26 -7.632 -2.580 -4.100 1.00 0.00 C ATOM 424 C LYS A 26 -6.974 -2.861 -2.732 1.00 0.00 C ATOM 425 O LYS A 26 -7.347 -3.809 -2.060 1.00 0.00 O ATOM 426 CB LYS A 26 -6.847 -3.295 -5.216 1.00 0.00 C ATOM 427 CG LYS A 26 -7.618 -4.536 -5.693 1.00 0.00 C ATOM 428 CD LYS A 26 -6.753 -5.793 -5.520 1.00 0.00 C ATOM 429 CE LYS A 26 -6.890 -6.318 -4.086 1.00 0.00 C ATOM 430 NZ LYS A 26 -6.401 -7.728 -4.006 1.00 0.00 N ATOM 0 H LYS A 26 -6.865 -0.762 -4.928 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.655 -2.954 -4.071 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.686 -2.614 -6.052 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.863 -3.587 -4.849 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.542 -4.640 -5.125 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.899 -4.419 -6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.062 -6.560 -6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.710 -5.561 -5.735 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.319 -5.688 -3.404 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.932 -6.268 -3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.498 -8.074 -3.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.963 -8.327 -4.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.401 -7.765 -4.288 1.00 0.00 H new ATOM 444 N LYS A 27 -6.010 -2.047 -2.311 1.00 0.00 N ATOM 445 CA LYS A 27 -5.338 -2.267 -0.981 1.00 0.00 C ATOM 446 C LYS A 27 -6.243 -1.864 0.205 1.00 0.00 C ATOM 447 O LYS A 27 -5.890 -2.111 1.349 1.00 0.00 O ATOM 448 CB LYS A 27 -4.012 -1.485 -0.920 1.00 0.00 C ATOM 449 CG LYS A 27 -2.950 -2.310 -0.182 1.00 0.00 C ATOM 450 CD LYS A 27 -2.393 -3.391 -1.117 1.00 0.00 C ATOM 451 CE LYS A 27 -1.165 -4.048 -0.475 1.00 0.00 C ATOM 452 NZ LYS A 27 -1.593 -5.178 0.405 1.00 0.00 N ATOM 0 H LYS A 27 -5.666 -1.243 -2.836 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.138 -3.335 -0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.669 -1.255 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.164 -0.534 -0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.144 -1.661 0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.385 -2.771 0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.157 -4.142 -1.316 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.122 -2.951 -2.077 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.491 -4.414 -1.250 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.611 -3.312 0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.755 -5.618 0.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.219 -4.817 1.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.103 -5.885 -0.162 1.00 0.00 H new