USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 18 ASN : amide:sc= 1.17 K(o=1.2,f=-0.054) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0.258 USER MOD Single : A 23 SER OG : rot 70:sc= 1.29 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.227 -13.008 4.962 1.00 0.00 N ATOM 202 CA GLU A 15 29.367 -12.613 4.136 1.00 0.00 C ATOM 203 C GLU A 15 29.000 -11.587 3.077 1.00 0.00 C ATOM 204 O GLU A 15 29.731 -10.631 2.861 1.00 0.00 O ATOM 205 CB GLU A 15 29.999 -13.841 3.481 1.00 0.00 C ATOM 206 CG GLU A 15 31.493 -13.956 3.734 1.00 0.00 C ATOM 207 CD GLU A 15 32.273 -12.821 3.110 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.638 -12.939 1.919 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.515 -11.809 3.797 1.00 0.00 O ATOM 0 HA GLU A 15 30.089 -12.140 4.802 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.504 -14.738 3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.822 -13.803 2.406 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.677 -13.972 4.808 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.854 -14.904 3.335 1.00 0.00 H new ATOM 216 N GLU A 16 27.871 -11.773 2.427 1.00 0.00 N ATOM 217 CA GLU A 16 27.453 -10.860 1.374 1.00 0.00 C ATOM 218 C GLU A 16 27.086 -9.496 1.953 1.00 0.00 C ATOM 219 O GLU A 16 27.377 -8.451 1.352 1.00 0.00 O ATOM 220 CB GLU A 16 26.274 -11.437 0.600 1.00 0.00 C ATOM 221 CG GLU A 16 26.656 -12.545 -0.367 1.00 0.00 C ATOM 222 CD GLU A 16 26.370 -13.923 0.188 1.00 0.00 C ATOM 223 OE1 GLU A 16 27.178 -14.426 0.999 1.00 0.00 O ATOM 224 OE2 GLU A 16 25.334 -14.510 -0.180 1.00 0.00 O ATOM 0 H GLU A 16 27.226 -12.543 2.605 1.00 0.00 H new ATOM 0 HA GLU A 16 28.290 -10.730 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.541 -11.823 1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.789 -10.634 0.044 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.109 -12.412 -1.301 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.717 -12.466 -0.605 1.00 0.00 H new ATOM 231 N LEU A 17 26.470 -9.496 3.134 1.00 0.00 N ATOM 232 CA LEU A 17 26.123 -8.246 3.780 1.00 0.00 C ATOM 233 C LEU A 17 27.390 -7.591 4.284 1.00 0.00 C ATOM 234 O LEU A 17 27.577 -6.394 4.124 1.00 0.00 O ATOM 235 CB LEU A 17 25.142 -8.469 4.931 1.00 0.00 C ATOM 236 CG LEU A 17 24.196 -7.302 5.212 1.00 0.00 C ATOM 237 CD1 LEU A 17 22.746 -7.744 5.082 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.458 -6.725 6.595 1.00 0.00 C ATOM 0 H LEU A 17 26.207 -10.336 3.650 1.00 0.00 H new ATOM 0 HA LEU A 17 25.631 -7.596 3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.546 -9.355 4.713 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.711 -8.682 5.836 1.00 0.00 H new ATOM 0 HG LEU A 17 24.383 -6.523 4.473 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.088 -6.899 5.286 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.566 -8.108 4.071 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.543 -8.542 5.796 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.776 -5.895 6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.300 -7.498 7.347 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.486 -6.368 6.652 1.00 0.00 H new ATOM 250 N ASN A 18 28.270 -8.407 4.861 1.00 0.00 N ATOM 251 CA ASN A 18 29.589 -7.958 5.300 1.00 0.00 C ATOM 252 C ASN A 18 30.368 -7.386 4.124 1.00 0.00 C ATOM 253 O ASN A 18 31.088 -6.393 4.261 1.00 0.00 O ATOM 254 CB ASN A 18 30.368 -9.127 5.918 1.00 0.00 C ATOM 255 CG ASN A 18 31.850 -8.837 6.080 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.241 -7.910 6.788 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.690 -9.636 5.433 1.00 0.00 N ATOM 0 H ASN A 18 28.089 -9.395 5.037 1.00 0.00 H new ATOM 0 HA ASN A 18 29.458 -7.180 6.052 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.942 -9.365 6.893 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.243 -10.010 5.292 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.696 -9.491 5.514 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.329 -10.395 4.855 1.00 0.00 H new ATOM 264 N ARG A 19 30.210 -8.019 2.967 1.00 0.00 N ATOM 265 CA ARG A 19 30.862 -7.567 1.750 1.00 0.00 C ATOM 266 C ARG A 19 30.489 -6.122 1.445 1.00 0.00 C ATOM 267 O ARG A 19 31.351 -5.237 1.466 1.00 0.00 O ATOM 268 CB ARG A 19 30.489 -8.467 0.571 1.00 0.00 C ATOM 269 CG ARG A 19 31.575 -9.463 0.175 1.00 0.00 C ATOM 270 CD ARG A 19 32.646 -9.622 1.250 1.00 0.00 C ATOM 271 NE ARG A 19 33.891 -10.161 0.701 1.00 0.00 N ATOM 272 CZ ARG A 19 35.077 -10.061 1.296 1.00 0.00 C ATOM 273 NH1 ARG A 19 35.184 -9.463 2.476 1.00 0.00 N ATOM 274 NH2 ARG A 19 36.147 -10.569 0.705 1.00 0.00 N ATOM 0 H ARG A 19 29.632 -8.851 2.849 1.00 0.00 H new ATOM 0 HA ARG A 19 31.940 -7.623 1.903 1.00 0.00 H new ATOM 0 HB2 ARG A 19 29.582 -9.017 0.821 1.00 0.00 H new ATOM 0 HB3 ARG A 19 30.255 -7.841 -0.290 1.00 0.00 H new ATOM 0 HG2 ARG A 19 31.118 -10.433 -0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.043 -9.135 -0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 19 32.842 -8.655 1.714 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.278 -10.283 2.035 1.00 0.00 H new ATOM 0 HE ARG A 19 33.847 -10.645 -0.196 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.355 -9.078 2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 19 36.095 -9.388 2.929 1.00 0.00 H new ATOM 0 HH21 ARG A 19 36.058 -11.033 -0.199 1.00 0.00 H new ATOM 0 HH22 ARG A 19 37.060 -10.497 1.154 1.00 0.00 H new ATOM 288 N TYR A 20 29.204 -5.873 1.197 1.00 0.00 N ATOM 289 CA TYR A 20 28.755 -4.517 0.894 1.00 0.00 C ATOM 290 C TYR A 20 28.982 -3.607 2.095 1.00 0.00 C ATOM 291 O TYR A 20 29.241 -2.412 1.943 1.00 0.00 O ATOM 292 CB TYR A 20 27.278 -4.506 0.420 1.00 0.00 C ATOM 293 CG TYR A 20 26.202 -4.292 1.485 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.109 -3.110 2.220 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.257 -5.276 1.728 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.112 -2.926 3.161 1.00 0.00 C ATOM 297 CE2 TYR A 20 24.260 -5.097 2.668 1.00 0.00 C ATOM 298 CZ TYR A 20 24.193 -3.924 3.381 1.00 0.00 C ATOM 299 OH TYR A 20 23.198 -3.747 4.315 1.00 0.00 O ATOM 0 H TYR A 20 28.468 -6.579 1.200 1.00 0.00 H new ATOM 0 HA TYR A 20 29.349 -4.128 0.067 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.170 -3.723 -0.331 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.076 -5.455 -0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.829 -2.323 2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 20 25.301 -6.201 1.172 1.00 0.00 H new ATOM 0 HE1 TYR A 20 25.056 -2.003 3.720 1.00 0.00 H new ATOM 0 HE2 TYR A 20 23.534 -5.878 2.842 1.00 0.00 H new ATOM 0 HH TYR A 20 22.632 -4.547 4.346 1.00 0.00 H new ATOM 309 N TYR A 21 28.901 -4.191 3.282 1.00 0.00 N ATOM 310 CA TYR A 21 29.058 -3.465 4.530 1.00 0.00 C ATOM 311 C TYR A 21 30.396 -2.759 4.609 1.00 0.00 C ATOM 312 O TYR A 21 30.466 -1.532 4.669 1.00 0.00 O ATOM 313 CB TYR A 21 28.942 -4.425 5.704 1.00 0.00 C ATOM 314 CG TYR A 21 28.240 -3.828 6.881 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.861 -3.720 6.898 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.954 -3.364 7.972 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.206 -3.168 7.970 1.00 0.00 C ATOM 318 CE2 TYR A 21 28.312 -2.809 9.052 1.00 0.00 C ATOM 319 CZ TYR A 21 26.935 -2.711 9.050 1.00 0.00 C ATOM 320 OH TYR A 21 26.294 -2.153 10.131 1.00 0.00 O ATOM 0 H TYR A 21 28.723 -5.188 3.405 1.00 0.00 H new ATOM 0 HA TYR A 21 28.269 -2.714 4.570 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.406 -5.319 5.384 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.940 -4.743 6.006 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.290 -4.076 6.053 1.00 0.00 H new ATOM 0 HD2 TYR A 21 30.031 -3.439 7.974 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.129 -3.092 7.969 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.881 -2.451 9.898 1.00 0.00 H new ATOM 0 HH TYR A 21 26.956 -1.886 10.802 1.00 0.00 H new ATOM 330 N ALA A 22 31.459 -3.547 4.617 1.00 0.00 N ATOM 331 CA ALA A 22 32.796 -3.009 4.778 1.00 0.00 C ATOM 332 C ALA A 22 33.226 -2.232 3.537 1.00 0.00 C ATOM 333 O ALA A 22 34.055 -1.328 3.624 1.00 0.00 O ATOM 334 CB ALA A 22 33.775 -4.123 5.107 1.00 0.00 C ATOM 0 H ALA A 22 31.420 -4.561 4.514 1.00 0.00 H new ATOM 0 HA ALA A 22 32.791 -2.307 5.612 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.775 -3.705 5.225 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.473 -4.610 6.034 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.780 -4.853 4.298 1.00 0.00 H new ATOM 340 N SER A 23 32.650 -2.572 2.386 1.00 0.00 N ATOM 341 CA SER A 23 32.914 -1.819 1.166 1.00 0.00 C ATOM 342 C SER A 23 32.318 -0.412 1.260 1.00 0.00 C ATOM 343 O SER A 23 32.936 0.559 0.827 1.00 0.00 O ATOM 344 CB SER A 23 32.348 -2.551 -0.053 1.00 0.00 C ATOM 345 OG SER A 23 32.884 -3.861 -0.154 1.00 0.00 O ATOM 0 H SER A 23 32.005 -3.355 2.274 1.00 0.00 H new ATOM 0 HA SER A 23 33.994 -1.732 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.262 -2.603 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.578 -1.989 -0.958 1.00 0.00 H new ATOM 0 HG SER A 23 32.522 -4.419 0.566 1.00 0.00 H new ATOM 351 N LEU A 24 31.131 -0.306 1.855 1.00 0.00 N ATOM 352 CA LEU A 24 30.432 0.962 1.968 1.00 0.00 C ATOM 353 C LEU A 24 30.920 1.733 3.181 1.00 0.00 C ATOM 354 O LEU A 24 30.815 2.949 3.228 1.00 0.00 O ATOM 355 CB LEU A 24 28.912 0.736 2.037 1.00 0.00 C ATOM 356 CG LEU A 24 28.225 1.159 3.340 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.217 2.266 3.073 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.545 -0.033 3.993 1.00 0.00 C ATOM 0 H LEU A 24 30.634 -1.095 2.268 1.00 0.00 H new ATOM 0 HA LEU A 24 30.647 1.556 1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.447 1.277 1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.715 -0.324 1.874 1.00 0.00 H new ATOM 0 HG LEU A 24 28.984 1.540 4.023 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.738 2.555 4.008 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.728 3.128 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.461 1.909 2.373 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.062 0.285 4.917 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.796 -0.442 3.314 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.288 -0.798 4.217 1.00 0.00 H new ATOM 370 N ARG A 25 31.449 1.021 4.165 1.00 0.00 N ATOM 371 CA ARG A 25 32.046 1.670 5.323 1.00 0.00 C ATOM 372 C ARG A 25 33.381 2.292 4.921 1.00 0.00 C ATOM 373 O ARG A 25 33.686 3.430 5.284 1.00 0.00 O ATOM 374 CB ARG A 25 32.239 0.672 6.470 1.00 0.00 C ATOM 375 CG ARG A 25 31.246 0.839 7.613 1.00 0.00 C ATOM 376 CD ARG A 25 29.820 0.951 7.100 1.00 0.00 C ATOM 377 NE ARG A 25 28.835 0.491 8.080 1.00 0.00 N ATOM 378 CZ ARG A 25 27.795 1.220 8.493 1.00 0.00 C ATOM 379 NH1 ARG A 25 27.627 2.456 8.040 1.00 0.00 N ATOM 380 NH2 ARG A 25 26.922 0.712 9.357 1.00 0.00 N ATOM 0 H ARG A 25 31.477 0.002 4.186 1.00 0.00 H new ATOM 0 HA ARG A 25 31.375 2.454 5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.155 -0.340 6.075 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.250 0.778 6.863 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.324 -0.011 8.291 1.00 0.00 H new ATOM 0 HG3 ARG A 25 31.498 1.730 8.188 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.611 1.989 6.839 1.00 0.00 H new ATOM 0 HD3 ARG A 25 29.719 0.366 6.186 1.00 0.00 H new ATOM 0 HE ARG A 25 28.950 -0.444 8.472 1.00 0.00 H new ATOM 0 HH11 ARG A 25 28.293 2.850 7.375 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.832 3.011 8.356 1.00 0.00 H new ATOM 0 HH21 ARG A 25 27.045 -0.238 9.707 1.00 0.00 H new ATOM 0 HH22 ARG A 25 26.129 1.272 9.670 1.00 0.00 H new ATOM 394 N HIS A 26 34.159 1.543 4.149 1.00 0.00 N ATOM 395 CA HIS A 26 35.406 2.041 3.589 1.00 0.00 C ATOM 396 C HIS A 26 35.114 3.158 2.595 1.00 0.00 C ATOM 397 O HIS A 26 35.816 4.165 2.553 1.00 0.00 O ATOM 398 CB HIS A 26 36.157 0.899 2.897 1.00 0.00 C ATOM 399 CG HIS A 26 37.611 1.165 2.653 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.588 0.950 3.598 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.256 1.604 1.548 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.766 1.243 3.086 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.599 1.642 1.839 1.00 0.00 N ATOM 0 H HIS A 26 33.944 0.579 3.895 1.00 0.00 H new ATOM 0 HA HIS A 26 36.029 2.436 4.391 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.063 -0.001 3.505 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.674 0.690 1.942 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.799 1.875 0.608 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.712 1.169 3.602 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.340 1.930 1.200 1.00 0.00 H new ATOM 412 N TYR A 27 34.067 2.965 1.796 1.00 0.00 N ATOM 413 CA TYR A 27 33.634 3.970 0.830 1.00 0.00 C ATOM 414 C TYR A 27 33.206 5.239 1.549 1.00 0.00 C ATOM 415 O TYR A 27 33.738 6.315 1.293 1.00 0.00 O ATOM 416 CB TYR A 27 32.476 3.423 -0.020 1.00 0.00 C ATOM 417 CG TYR A 27 31.818 4.442 -0.934 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.300 4.671 -2.216 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.710 5.172 -0.512 1.00 0.00 C ATOM 420 CE1 TYR A 27 31.698 5.599 -3.053 1.00 0.00 C ATOM 421 CE2 TYR A 27 30.102 6.098 -1.341 1.00 0.00 C ATOM 422 CZ TYR A 27 30.599 6.311 -2.607 1.00 0.00 C ATOM 423 OH TYR A 27 29.996 7.240 -3.434 1.00 0.00 O ATOM 0 H TYR A 27 33.501 2.117 1.800 1.00 0.00 H new ATOM 0 HA TYR A 27 34.470 4.207 0.172 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.848 2.598 -0.628 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.718 3.011 0.646 1.00 0.00 H new ATOM 0 HD1 TYR A 27 33.158 4.117 -2.567 1.00 0.00 H new ATOM 0 HD2 TYR A 27 30.318 5.012 0.481 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.085 5.765 -4.047 1.00 0.00 H new ATOM 0 HE2 TYR A 27 29.241 6.651 -0.996 1.00 0.00 H new ATOM 0 HH TYR A 27 29.238 7.650 -2.968 1.00 0.00 H new