USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 104 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= -0.245 K(o=-0.25,f=-1.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 21.373 -2.131 0.277 1.00 0.00 N ATOM 222 CA LEU A 15 22.120 -2.089 1.568 1.00 0.00 C ATOM 223 C LEU A 15 23.626 -2.113 1.299 1.00 0.00 C ATOM 224 O LEU A 15 24.431 -2.227 2.200 1.00 0.00 O ATOM 225 CB LEU A 15 21.712 -3.301 2.423 1.00 0.00 C ATOM 226 CG LEU A 15 22.224 -3.172 3.870 1.00 0.00 C ATOM 227 CD1 LEU A 15 23.601 -3.827 3.989 1.00 0.00 C ATOM 228 CD2 LEU A 15 22.323 -1.698 4.283 1.00 0.00 C ATOM 0 HA LEU A 15 21.879 -1.171 2.104 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.626 -3.395 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.109 -4.213 1.976 1.00 0.00 H new ATOM 0 HG LEU A 15 21.518 -3.673 4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.961 -3.734 5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.526 -4.882 3.725 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.299 -3.332 3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.687 -1.631 5.308 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.014 -1.180 3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.339 -1.235 4.216 1.00 0.00 H new ATOM 240 N ASN A 16 24.011 -1.989 0.065 1.00 0.00 N ATOM 241 CA ASN A 16 25.462 -1.992 -0.271 1.00 0.00 C ATOM 242 C ASN A 16 26.020 -0.576 -0.109 1.00 0.00 C ATOM 243 O ASN A 16 27.217 -0.368 -0.094 1.00 0.00 O ATOM 244 CB ASN A 16 25.650 -2.450 -1.719 1.00 0.00 C ATOM 245 CG ASN A 16 26.346 -3.812 -1.740 1.00 0.00 C ATOM 246 OD1 ASN A 16 27.174 -4.098 -0.898 1.00 0.00 O ATOM 247 ND2 ASN A 16 26.045 -4.671 -2.675 1.00 0.00 N ATOM 0 H ASN A 16 23.383 -1.885 -0.732 1.00 0.00 H new ATOM 0 HA ASN A 16 25.990 -2.673 0.396 1.00 0.00 H new ATOM 0 HB2 ASN A 16 24.683 -2.516 -2.218 1.00 0.00 H new ATOM 0 HB3 ASN A 16 26.243 -1.719 -2.268 1.00 0.00 H new ATOM 0 HD21 ASN A 16 26.505 -5.581 -2.698 1.00 0.00 H new ATOM 0 HD22 ASN A 16 25.350 -4.432 -3.382 1.00 0.00 H new ATOM 254 N GLU A 17 25.160 0.398 0.012 1.00 0.00 N ATOM 255 CA GLU A 17 25.636 1.801 0.173 1.00 0.00 C ATOM 256 C GLU A 17 26.248 1.976 1.565 1.00 0.00 C ATOM 257 O GLU A 17 27.298 2.568 1.721 1.00 0.00 O ATOM 258 CB GLU A 17 24.454 2.759 0.009 1.00 0.00 C ATOM 259 CG GLU A 17 23.429 2.499 1.114 1.00 0.00 C ATOM 260 CD GLU A 17 22.112 3.197 0.769 1.00 0.00 C ATOM 261 OE1 GLU A 17 21.591 3.976 1.541 1.00 0.00 O ATOM 0 H GLU A 17 24.147 0.282 0.006 1.00 0.00 H new ATOM 0 HA GLU A 17 26.390 2.020 -0.583 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.800 3.792 0.055 1.00 0.00 H new ATOM 0 HB3 GLU A 17 23.993 2.621 -0.969 1.00 0.00 H new ATOM 0 HG2 GLU A 17 23.265 1.427 1.227 1.00 0.00 H new ATOM 0 HG3 GLU A 17 23.807 2.866 2.068 1.00 0.00 H new ATOM 287 N GLU A 19 27.524 -0.253 3.244 1.00 0.00 N ATOM 288 CA GLU A 19 28.403 -1.435 3.463 1.00 0.00 C ATOM 289 C GLU A 19 29.868 -1.014 3.324 1.00 0.00 C ATOM 290 O GLU A 19 30.746 -1.564 3.959 1.00 0.00 O ATOM 291 CB GLU A 19 28.076 -2.511 2.425 1.00 0.00 C ATOM 292 CG GLU A 19 28.348 -3.893 3.023 1.00 0.00 C ATOM 293 CD GLU A 19 29.856 -4.143 3.062 1.00 0.00 C ATOM 294 OE1 GLU A 19 30.565 -3.488 2.315 1.00 0.00 O ATOM 295 OE2 GLU A 19 30.277 -4.986 3.837 1.00 0.00 O ATOM 0 HA GLU A 19 28.236 -1.834 4.463 1.00 0.00 H new ATOM 0 HB2 GLU A 19 27.032 -2.433 2.121 1.00 0.00 H new ATOM 0 HB3 GLU A 19 28.681 -2.364 1.530 1.00 0.00 H new ATOM 0 HG2 GLU A 19 27.932 -3.954 4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 19 27.856 -4.662 2.427 1.00 0.00 H new ATOM 302 N ARG A 20 30.137 -0.041 2.497 1.00 0.00 N ATOM 303 CA ARG A 20 31.544 0.419 2.317 1.00 0.00 C ATOM 304 C ARG A 20 31.840 1.522 3.317 1.00 0.00 C ATOM 305 O ARG A 20 32.710 1.375 4.130 1.00 0.00 O ATOM 306 CB ARG A 20 31.740 0.927 0.886 1.00 0.00 C ATOM 307 CG ARG A 20 31.070 -0.039 -0.097 1.00 0.00 C ATOM 308 CD ARG A 20 30.644 0.722 -1.354 1.00 0.00 C ATOM 309 NE ARG A 20 31.363 0.168 -2.536 1.00 0.00 N ATOM 310 CZ ARG A 20 32.043 0.961 -3.318 1.00 0.00 C ATOM 311 NH1 ARG A 20 31.536 2.105 -3.687 1.00 0.00 N ATOM 312 NH2 ARG A 20 33.231 0.609 -3.731 1.00 0.00 N ATOM 0 H ARG A 20 29.443 0.456 1.938 1.00 0.00 H new ATOM 0 HA ARG A 20 32.230 -0.410 2.489 1.00 0.00 H new ATOM 0 HB2 ARG A 20 31.312 1.924 0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 20 32.803 1.011 0.661 1.00 0.00 H new ATOM 0 HG2 ARG A 20 31.759 -0.841 -0.361 1.00 0.00 H new ATOM 0 HG3 ARG A 20 30.202 -0.505 0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 20 29.567 0.636 -1.497 1.00 0.00 H new ATOM 0 HD3 ARG A 20 30.867 1.783 -1.243 1.00 0.00 H new ATOM 0 HE ARG A 20 31.324 -0.832 -2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 20 30.608 2.379 -3.364 1.00 0.00 H new ATOM 0 HH12 ARG A 20 32.067 2.725 -4.298 1.00 0.00 H new ATOM 0 HH21 ARG A 20 33.627 -0.286 -3.442 1.00 0.00 H new ATOM 0 HH22 ARG A 20 33.763 1.229 -4.342 1.00 0.00 H new ATOM 326 N VAL A 21 31.113 2.610 3.325 1.00 0.00 N ATOM 327 CA VAL A 21 31.411 3.648 4.362 1.00 0.00 C ATOM 328 C VAL A 21 31.599 2.909 5.687 1.00 0.00 C ATOM 329 O VAL A 21 32.351 3.315 6.551 1.00 0.00 O ATOM 330 CB VAL A 21 30.255 4.646 4.467 1.00 0.00 C ATOM 331 CG1 VAL A 21 29.972 5.252 3.091 1.00 0.00 C ATOM 332 CG2 VAL A 21 29.006 3.922 4.974 1.00 0.00 C ATOM 0 H VAL A 21 30.350 2.823 2.682 1.00 0.00 H new ATOM 0 HA VAL A 21 32.306 4.213 4.101 1.00 0.00 H new ATOM 0 HB VAL A 21 30.524 5.442 5.162 1.00 0.00 H new ATOM 0 HG11 VAL A 21 29.149 5.962 3.169 1.00 0.00 H new ATOM 0 HG12 VAL A 21 30.862 5.767 2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 21 29.703 4.459 2.393 1.00 0.00 H new ATOM 0 HG21 VAL A 21 28.181 4.630 5.050 1.00 0.00 H new ATOM 0 HG22 VAL A 21 28.739 3.127 4.278 1.00 0.00 H new ATOM 0 HG23 VAL A 21 29.207 3.493 5.956 1.00 0.00 H new ATOM 342 N GLU A 22 30.960 1.774 5.799 1.00 0.00 N ATOM 343 CA GLU A 22 31.124 0.920 6.997 1.00 0.00 C ATOM 344 C GLU A 22 32.558 0.423 7.013 1.00 0.00 C ATOM 345 O GLU A 22 33.369 0.791 7.834 1.00 0.00 O ATOM 346 CB GLU A 22 30.196 -0.308 6.859 1.00 0.00 C ATOM 347 CG GLU A 22 30.892 -1.590 7.376 1.00 0.00 C ATOM 348 CD GLU A 22 29.850 -2.539 7.971 1.00 0.00 C ATOM 349 OE1 GLU A 22 29.321 -2.221 9.024 1.00 0.00 O ATOM 350 OE2 GLU A 22 29.598 -3.567 7.364 1.00 0.00 O ATOM 0 H GLU A 22 30.322 1.403 5.095 1.00 0.00 H new ATOM 0 HA GLU A 22 30.886 1.476 7.903 1.00 0.00 H new ATOM 0 HB2 GLU A 22 29.276 -0.138 7.419 1.00 0.00 H new ATOM 0 HB3 GLU A 22 29.913 -0.439 5.814 1.00 0.00 H new ATOM 0 HG2 GLU A 22 31.422 -2.082 6.560 1.00 0.00 H new ATOM 0 HG3 GLU A 22 31.636 -1.333 8.130 1.00 0.00 H new ATOM 357 N TRP A 23 32.836 -0.456 6.103 1.00 0.00 N ATOM 358 CA TRP A 23 34.169 -1.059 6.018 1.00 0.00 C ATOM 359 C TRP A 23 35.181 0.057 5.828 1.00 0.00 C ATOM 360 O TRP A 23 36.087 0.226 6.619 1.00 0.00 O ATOM 361 CB TRP A 23 34.132 -2.107 4.877 1.00 0.00 C ATOM 362 CG TRP A 23 34.632 -1.618 3.548 1.00 0.00 C ATOM 363 CD1 TRP A 23 33.942 -1.704 2.395 1.00 0.00 C ATOM 364 CD2 TRP A 23 35.914 -1.053 3.203 1.00 0.00 C ATOM 365 NE1 TRP A 23 34.722 -1.211 1.362 1.00 0.00 N ATOM 366 CE2 TRP A 23 35.957 -0.800 1.817 1.00 0.00 C ATOM 367 CE3 TRP A 23 37.014 -0.740 3.967 1.00 0.00 C ATOM 368 CZ2 TRP A 23 37.090 -0.251 1.212 1.00 0.00 C ATOM 369 CZ3 TRP A 23 38.165 -0.185 3.384 1.00 0.00 C ATOM 370 CH2 TRP A 23 38.204 0.056 2.002 1.00 0.00 C ATOM 0 H TRP A 23 32.174 -0.785 5.401 1.00 0.00 H new ATOM 0 HA TRP A 23 34.470 -1.588 6.922 1.00 0.00 H new ATOM 0 HB2 TRP A 23 34.727 -2.969 5.177 1.00 0.00 H new ATOM 0 HB3 TRP A 23 33.106 -2.454 4.757 1.00 0.00 H new ATOM 0 HD1 TRP A 23 32.940 -2.095 2.292 1.00 0.00 H new ATOM 0 HE1 TRP A 23 34.421 -1.159 0.389 1.00 0.00 H new ATOM 0 HE3 TRP A 23 36.992 -0.924 5.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 37.106 -0.066 0.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 39.020 0.056 3.999 1.00 0.00 H new ATOM 0 HH2 TRP A 23 39.090 0.477 1.550 1.00 0.00 H new ATOM 381 N LEU A 24 35.031 0.821 4.804 1.00 0.00 N ATOM 382 CA LEU A 24 35.961 1.947 4.553 1.00 0.00 C ATOM 383 C LEU A 24 36.323 2.649 5.868 1.00 0.00 C ATOM 384 O LEU A 24 37.403 3.187 6.013 1.00 0.00 O ATOM 385 CB LEU A 24 35.268 2.926 3.621 1.00 0.00 C ATOM 386 CG LEU A 24 35.784 2.713 2.202 1.00 0.00 C ATOM 387 CD1 LEU A 24 34.854 1.748 1.468 1.00 0.00 C ATOM 388 CD2 LEU A 24 35.815 4.050 1.471 1.00 0.00 C ATOM 0 H LEU A 24 34.290 0.716 4.111 1.00 0.00 H new ATOM 0 HA LEU A 24 36.882 1.575 4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.189 2.778 3.655 1.00 0.00 H new ATOM 0 HB3 LEU A 24 35.460 3.950 3.941 1.00 0.00 H new ATOM 0 HG LEU A 24 36.790 2.295 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 24 35.219 1.593 0.453 1.00 0.00 H new ATOM 0 HD12 LEU A 24 34.830 0.794 1.995 1.00 0.00 H new ATOM 0 HD13 LEU A 24 33.849 2.168 1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 24 36.184 3.901 0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 24 34.809 4.468 1.434 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.475 4.738 1.999 1.00 0.00 H new ATOM 400 N ARG A 25 35.438 2.648 6.830 1.00 0.00 N ATOM 401 CA ARG A 25 35.754 3.316 8.128 1.00 0.00 C ATOM 402 C ARG A 25 37.030 2.705 8.709 1.00 0.00 C ATOM 403 O ARG A 25 37.974 3.399 9.032 1.00 0.00 O ATOM 404 CB ARG A 25 34.600 3.111 9.113 1.00 0.00 C ATOM 405 CG ARG A 25 35.047 3.521 10.518 1.00 0.00 C ATOM 406 CD ARG A 25 35.433 2.271 11.311 1.00 0.00 C ATOM 407 NE ARG A 25 36.717 2.512 12.028 1.00 0.00 N ATOM 408 CZ ARG A 25 36.891 2.038 13.231 1.00 0.00 C ATOM 409 NH1 ARG A 25 36.839 0.750 13.439 1.00 0.00 N ATOM 410 NH2 ARG A 25 37.119 2.851 14.226 1.00 0.00 N ATOM 0 H ARG A 25 34.515 2.217 6.775 1.00 0.00 H new ATOM 0 HA ARG A 25 35.897 4.384 7.960 1.00 0.00 H new ATOM 0 HB2 ARG A 25 33.738 3.703 8.807 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.287 2.067 9.110 1.00 0.00 H new ATOM 0 HG2 ARG A 25 35.895 4.203 10.458 1.00 0.00 H new ATOM 0 HG3 ARG A 25 34.244 4.055 11.026 1.00 0.00 H new ATOM 0 HD2 ARG A 25 34.647 2.023 12.024 1.00 0.00 H new ATOM 0 HD3 ARG A 25 35.534 1.418 10.639 1.00 0.00 H new ATOM 0 HE ARG A 25 37.460 3.047 11.578 1.00 0.00 H new ATOM 0 HH11 ARG A 25 36.662 0.114 12.661 1.00 0.00 H new ATOM 0 HH12 ARG A 25 36.975 0.379 14.379 1.00 0.00 H new ATOM 0 HH21 ARG A 25 37.161 3.857 14.063 1.00 0.00 H new ATOM 0 HH22 ARG A 25 37.255 2.480 15.167 1.00 0.00 H new ATOM 424 N LYS A 26 37.064 1.409 8.842 1.00 0.00 N ATOM 425 CA LYS A 26 38.274 0.744 9.398 1.00 0.00 C ATOM 426 C LYS A 26 39.492 1.102 8.538 1.00 0.00 C ATOM 427 O LYS A 26 40.619 1.056 8.989 1.00 0.00 O ATOM 428 CB LYS A 26 38.055 -0.779 9.405 1.00 0.00 C ATOM 429 CG LYS A 26 38.435 -1.378 8.046 1.00 0.00 C ATOM 430 CD LYS A 26 37.814 -2.769 7.905 1.00 0.00 C ATOM 431 CE LYS A 26 38.246 -3.646 9.082 1.00 0.00 C ATOM 432 NZ LYS A 26 38.228 -5.077 8.664 1.00 0.00 N ATOM 0 H LYS A 26 36.303 0.779 8.588 1.00 0.00 H new ATOM 0 HA LYS A 26 38.451 1.084 10.419 1.00 0.00 H new ATOM 0 HB2 LYS A 26 38.655 -1.236 10.192 1.00 0.00 H new ATOM 0 HB3 LYS A 26 37.012 -1.002 9.629 1.00 0.00 H new ATOM 0 HG2 LYS A 26 38.086 -0.730 7.242 1.00 0.00 H new ATOM 0 HG3 LYS A 26 39.519 -1.442 7.956 1.00 0.00 H new ATOM 0 HD2 LYS A 26 36.727 -2.692 7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 26 38.127 -3.224 6.965 1.00 0.00 H new ATOM 0 HE2 LYS A 26 39.246 -3.364 9.412 1.00 0.00 H new ATOM 0 HE3 LYS A 26 37.576 -3.494 9.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 38.521 -5.676 9.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 37.266 -5.340 8.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 38.884 -5.215 7.869 1.00 0.00 H new