USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 Set 1.1: A 20 ASN : amide:sc= 0.864 K(o=1.9,f=-6.7!) USER MOD Set 1.2: A 23 THR OG1 : rot -50:sc= 1.04 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.17) USER MOD Single : A 24 ASN : amide:sc= 0.407 K(o=0.41,f=-0.76) USER MOD Single : A 26 SER OG : rot -71:sc= 1.24 USER MOD Single : A 27 GLN : amide:sc= -0.0407 K(o=-0.041,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.989 0.752 3.048 1.00 0.00 N ATOM 246 CA VAL A 16 4.806 -0.096 2.835 1.00 0.00 C ATOM 247 C VAL A 16 4.085 0.315 1.553 1.00 0.00 C ATOM 248 O VAL A 16 3.978 1.496 1.228 1.00 0.00 O ATOM 249 CB VAL A 16 3.868 -0.022 4.063 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.468 -0.615 3.834 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.502 -0.787 5.233 1.00 0.00 C ATOM 0 HA VAL A 16 5.124 -1.132 2.720 1.00 0.00 H new ATOM 0 HB VAL A 16 3.744 1.041 4.269 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.879 -0.520 4.746 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.973 -0.077 3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.558 -1.668 3.568 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.843 -0.737 6.100 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.649 -1.829 4.949 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.464 -0.339 5.482 1.00 0.00 H new ATOM 261 N TYR A 17 3.589 -0.690 0.833 1.00 0.00 N ATOM 262 CA TYR A 17 2.830 -0.574 -0.413 1.00 0.00 C ATOM 263 C TYR A 17 1.833 -1.734 -0.510 1.00 0.00 C ATOM 264 O TYR A 17 1.700 -2.520 0.426 1.00 0.00 O ATOM 265 CB TYR A 17 3.795 -0.547 -1.612 1.00 0.00 C ATOM 266 CG TYR A 17 4.607 -1.806 -1.827 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.775 -1.972 -1.066 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.239 -2.777 -2.785 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.618 -3.072 -1.288 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.070 -3.899 -2.982 1.00 0.00 C ATOM 271 CZ TYR A 17 6.270 -4.037 -2.254 1.00 0.00 C ATOM 272 OH TYR A 17 7.065 -5.122 -2.453 1.00 0.00 O ATOM 0 H TYR A 17 3.712 -1.661 1.119 1.00 0.00 H new ATOM 0 HA TYR A 17 2.266 0.359 -0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.218 -0.350 -2.515 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.482 0.289 -1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.027 -1.248 -0.305 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.332 -2.661 -3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.531 -3.178 -0.720 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.785 -4.658 -3.696 1.00 0.00 H new ATOM 0 HH TYR A 17 6.678 -5.687 -3.154 1.00 0.00 H new ATOM 282 N TYR A 18 1.130 -1.856 -1.634 1.00 0.00 N ATOM 283 CA TYR A 18 0.169 -2.925 -1.891 1.00 0.00 C ATOM 284 C TYR A 18 0.525 -3.632 -3.200 1.00 0.00 C ATOM 285 O TYR A 18 0.939 -3.003 -4.175 1.00 0.00 O ATOM 286 CB TYR A 18 -1.249 -2.342 -1.849 1.00 0.00 C ATOM 287 CG TYR A 18 -1.531 -1.691 -0.503 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.060 -0.388 -0.243 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.147 -2.426 0.524 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.130 0.153 1.049 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.261 -1.875 1.813 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.733 -0.593 2.085 1.00 0.00 C ATOM 293 OH TYR A 18 -1.824 -0.077 3.339 1.00 0.00 O ATOM 0 H TYR A 18 1.215 -1.199 -2.409 1.00 0.00 H new ATOM 0 HA TYR A 18 0.209 -3.694 -1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.367 -1.606 -2.645 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.977 -3.132 -2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.641 0.199 -1.047 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.533 -3.414 0.323 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.725 1.134 1.250 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.753 -2.433 2.596 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.268 -0.723 3.927 1.00 0.00 H new ATOM 303 N PHE A 19 0.395 -4.961 -3.195 1.00 0.00 N ATOM 304 CA PHE A 19 0.877 -5.852 -4.246 1.00 0.00 C ATOM 305 C PHE A 19 -0.168 -6.907 -4.600 1.00 0.00 C ATOM 306 O PHE A 19 -0.695 -7.607 -3.732 1.00 0.00 O ATOM 307 CB PHE A 19 2.168 -6.491 -3.722 1.00 0.00 C ATOM 308 CG PHE A 19 2.883 -7.522 -4.581 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.465 -8.868 -4.574 1.00 0.00 C ATOM 310 CD2 PHE A 19 4.057 -7.174 -5.278 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.223 -9.847 -5.244 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.791 -8.144 -5.976 1.00 0.00 C ATOM 313 CZ PHE A 19 4.383 -9.486 -5.946 1.00 0.00 C ATOM 0 H PHE A 19 -0.064 -5.460 -2.433 1.00 0.00 H new ATOM 0 HA PHE A 19 1.068 -5.300 -5.166 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.874 -5.686 -3.518 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.937 -6.962 -2.766 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.561 -9.149 -4.054 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.396 -6.148 -5.275 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.910 -10.880 -5.218 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.669 -7.858 -6.536 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.960 -10.239 -6.462 1.00 0.00 H new ATOM 323 N ASN A 20 -0.447 -7.011 -5.896 1.00 0.00 N ATOM 324 CA ASN A 20 -1.248 -8.036 -6.528 1.00 0.00 C ATOM 325 C ASN A 20 -0.472 -9.352 -6.624 1.00 0.00 C ATOM 326 O ASN A 20 0.244 -9.591 -7.600 1.00 0.00 O ATOM 327 CB ASN A 20 -1.672 -7.536 -7.909 1.00 0.00 C ATOM 328 CG ASN A 20 -2.677 -8.487 -8.518 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.307 -9.449 -9.175 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.948 -8.256 -8.279 1.00 0.00 N ATOM 0 H ASN A 20 -0.093 -6.333 -6.571 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.136 -8.236 -5.928 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.106 -6.539 -7.826 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.800 -7.451 -8.558 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.659 -8.889 -8.646 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.224 -7.444 -7.727 1.00 0.00 H new ATOM 337 N HIS A 21 -0.646 -10.248 -5.650 1.00 0.00 N ATOM 338 CA HIS A 21 0.020 -11.559 -5.669 1.00 0.00 C ATOM 339 C HIS A 21 -0.615 -12.579 -6.636 1.00 0.00 C ATOM 340 O HIS A 21 -0.555 -13.783 -6.402 1.00 0.00 O ATOM 341 CB HIS A 21 0.280 -12.061 -4.241 1.00 0.00 C ATOM 342 CG HIS A 21 -0.880 -11.972 -3.292 1.00 0.00 C ATOM 343 ND1 HIS A 21 -0.846 -11.304 -2.067 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.106 -12.537 -3.480 1.00 0.00 C ATOM 345 CE1 HIS A 21 -2.063 -11.496 -1.534 1.00 0.00 C ATOM 346 NE2 HIS A 21 -2.843 -12.221 -2.360 1.00 0.00 N ATOM 0 H HIS A 21 -1.242 -10.093 -4.837 1.00 0.00 H new ATOM 0 HA HIS A 21 1.005 -11.422 -6.116 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.601 -13.101 -4.295 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.111 -11.493 -3.823 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.433 -13.114 -4.332 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.376 -11.120 -0.571 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.812 -12.489 -2.186 1.00 0.00 H new ATOM 354 N ILE A 22 -1.211 -12.087 -7.731 1.00 0.00 N ATOM 355 CA ILE A 22 -1.679 -12.875 -8.878 1.00 0.00 C ATOM 356 C ILE A 22 -0.881 -12.466 -10.143 1.00 0.00 C ATOM 357 O ILE A 22 -0.755 -13.257 -11.074 1.00 0.00 O ATOM 358 CB ILE A 22 -3.219 -12.740 -9.050 1.00 0.00 C ATOM 359 CG1 ILE A 22 -3.958 -13.070 -7.727 1.00 0.00 C ATOM 360 CG2 ILE A 22 -3.724 -13.638 -10.195 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.489 -12.968 -7.795 1.00 0.00 C ATOM 0 H ILE A 22 -1.387 -11.089 -7.846 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.492 -13.935 -8.705 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.437 -11.704 -9.309 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.690 -14.081 -7.421 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.598 -12.396 -6.950 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.804 -13.526 -10.296 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.240 -13.346 -11.127 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.486 -14.678 -9.973 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.914 -13.217 -6.823 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.774 -11.952 -8.066 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.867 -13.663 -8.545 1.00 0.00 H new ATOM 373 N THR A 23 -0.291 -11.256 -10.164 1.00 0.00 N ATOM 374 CA THR A 23 0.383 -10.660 -11.337 1.00 0.00 C ATOM 375 C THR A 23 1.708 -9.947 -11.033 1.00 0.00 C ATOM 376 O THR A 23 2.484 -9.722 -11.961 1.00 0.00 O ATOM 377 CB THR A 23 -0.522 -9.613 -12.008 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.794 -8.581 -11.084 1.00 0.00 O ATOM 379 CG2 THR A 23 -1.851 -10.178 -12.517 1.00 0.00 C ATOM 0 H THR A 23 -0.268 -10.649 -9.345 1.00 0.00 H new ATOM 0 HA THR A 23 0.592 -11.517 -11.978 1.00 0.00 H new ATOM 0 HB THR A 23 0.021 -9.247 -12.880 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.097 -8.971 -10.238 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.433 -9.380 -12.977 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.657 -10.957 -13.255 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.410 -10.600 -11.682 1.00 0.00 H new ATOM 387 N ASN A 24 1.979 -9.609 -9.763 1.00 0.00 N ATOM 388 CA ASN A 24 3.057 -8.757 -9.234 1.00 0.00 C ATOM 389 C ASN A 24 2.777 -7.241 -9.356 1.00 0.00 C ATOM 390 O ASN A 24 3.595 -6.442 -8.880 1.00 0.00 O ATOM 391 CB ASN A 24 4.454 -9.115 -9.792 1.00 0.00 C ATOM 392 CG ASN A 24 4.799 -10.596 -9.749 1.00 0.00 C ATOM 393 OD1 ASN A 24 5.348 -11.107 -8.787 1.00 0.00 O ATOM 394 ND2 ASN A 24 4.501 -11.317 -10.810 1.00 0.00 N ATOM 0 H ASN A 24 1.392 -9.959 -9.006 1.00 0.00 H new ATOM 0 HA ASN A 24 3.070 -8.984 -8.168 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.516 -8.772 -10.825 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.207 -8.565 -9.228 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.729 -12.311 -10.832 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.042 -10.882 -11.610 1.00 0.00 H new ATOM 401 N ALA A 25 1.640 -6.820 -9.947 1.00 0.00 N ATOM 402 CA ALA A 25 1.315 -5.392 -10.046 1.00 0.00 C ATOM 403 C ALA A 25 1.333 -4.774 -8.639 1.00 0.00 C ATOM 404 O ALA A 25 0.723 -5.310 -7.718 1.00 0.00 O ATOM 405 CB ALA A 25 -0.039 -5.220 -10.742 1.00 0.00 C ATOM 0 H ALA A 25 0.943 -7.443 -10.356 1.00 0.00 H new ATOM 0 HA ALA A 25 2.057 -4.869 -10.649 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.279 -4.159 -10.815 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.009 -5.650 -11.742 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.812 -5.728 -10.165 1.00 0.00 H new ATOM 411 N SER A 26 2.044 -3.661 -8.458 1.00 0.00 N ATOM 412 CA SER A 26 2.319 -3.119 -7.126 1.00 0.00 C ATOM 413 C SER A 26 2.439 -1.599 -7.140 1.00 0.00 C ATOM 414 O SER A 26 2.991 -1.017 -8.072 1.00 0.00 O ATOM 415 CB SER A 26 3.570 -3.795 -6.536 1.00 0.00 C ATOM 416 OG SER A 26 4.489 -4.291 -7.500 1.00 0.00 O ATOM 0 H SER A 26 2.442 -3.114 -9.221 1.00 0.00 H new ATOM 0 HA SER A 26 1.471 -3.345 -6.480 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.086 -3.078 -5.897 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.253 -4.620 -5.898 1.00 0.00 H new ATOM 0 HG SER A 26 4.105 -5.075 -7.945 1.00 0.00 H new ATOM 422 N GLN A 27 1.872 -0.966 -6.108 1.00 0.00 N ATOM 423 CA GLN A 27 1.754 0.486 -5.964 1.00 0.00 C ATOM 424 C GLN A 27 1.423 0.855 -4.510 1.00 0.00 C ATOM 425 O GLN A 27 1.013 0.013 -3.714 1.00 0.00 O ATOM 426 CB GLN A 27 0.647 1.025 -6.908 1.00 0.00 C ATOM 427 CG GLN A 27 1.192 1.842 -8.093 1.00 0.00 C ATOM 428 CD GLN A 27 1.881 3.151 -7.699 1.00 0.00 C ATOM 429 OE1 GLN A 27 1.965 3.536 -6.542 1.00 0.00 O ATOM 430 NE2 GLN A 27 2.402 3.889 -8.659 1.00 0.00 N ATOM 0 H GLN A 27 1.467 -1.472 -5.320 1.00 0.00 H new ATOM 0 HA GLN A 27 2.707 0.940 -6.233 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.068 0.185 -7.292 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.038 1.648 -6.333 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.900 1.226 -8.647 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.369 2.069 -8.770 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.340 3.581 -9.629 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.867 4.768 -8.431 1.00 0.00 H new