USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 90 ASN : amide:sc= 1.14 K(o=1.1,f=-0.025) USER MOD Single : A 92 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.42) USER MOD Single : A 108 TYR OH : rot 165:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.174 F(o=-0.65,f=0.17) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.512 -0.305 -8.903 1.00 72.54 N ATOM 225 CA ALA A 81 3.301 0.375 -9.908 1.00 11.53 C ATOM 226 C ALA A 81 4.322 1.275 -9.241 1.00 55.33 C ATOM 227 O ALA A 81 5.494 1.247 -9.580 1.00 25.54 O ATOM 228 CB ALA A 81 2.404 1.175 -10.841 1.00 1.11 C ATOM 0 HA ALA A 81 3.829 -0.369 -10.505 1.00 11.53 H new ATOM 0 HB1 ALA A 81 3.015 1.679 -11.590 1.00 1.11 H new ATOM 0 HB2 ALA A 81 1.703 0.503 -11.337 1.00 1.11 H new ATOM 0 HB3 ALA A 81 1.850 1.917 -10.266 1.00 1.11 H new ATOM 234 N ALA A 82 3.873 2.006 -8.233 1.00 72.24 N ATOM 235 CA ALA A 82 4.723 2.934 -7.515 1.00 53.02 C ATOM 236 C ALA A 82 5.848 2.207 -6.779 1.00 50.23 C ATOM 237 O ALA A 82 6.980 2.689 -6.745 1.00 2.12 O ATOM 238 CB ALA A 82 3.904 3.783 -6.555 1.00 42.20 C ATOM 0 H ALA A 82 2.912 1.971 -7.893 1.00 72.24 H new ATOM 0 HA ALA A 82 5.185 3.596 -8.247 1.00 53.02 H new ATOM 0 HB1 ALA A 82 4.562 4.472 -6.027 1.00 42.20 H new ATOM 0 HB2 ALA A 82 3.159 4.349 -7.115 1.00 42.20 H new ATOM 0 HB3 ALA A 82 3.402 3.137 -5.835 1.00 42.20 H new ATOM 244 N ILE A 83 5.541 1.042 -6.210 1.00 3.41 N ATOM 245 CA ILE A 83 6.547 0.249 -5.526 1.00 30.12 C ATOM 246 C ILE A 83 7.568 -0.255 -6.534 1.00 33.21 C ATOM 247 O ILE A 83 8.759 -0.186 -6.290 1.00 3.52 O ATOM 248 CB ILE A 83 5.942 -0.948 -4.723 1.00 13.55 C ATOM 249 CG1 ILE A 83 4.963 -0.432 -3.666 1.00 73.24 C ATOM 250 CG2 ILE A 83 7.057 -1.746 -4.044 1.00 73.54 C ATOM 251 CD1 ILE A 83 4.221 -1.513 -2.914 1.00 63.44 C ATOM 0 H ILE A 83 4.607 0.633 -6.212 1.00 3.41 H new ATOM 0 HA ILE A 83 7.028 0.899 -4.795 1.00 30.12 H new ATOM 0 HB ILE A 83 5.410 -1.598 -5.417 1.00 13.55 H new ATOM 0 HG12 ILE A 83 5.511 0.180 -2.950 1.00 73.24 H new ATOM 0 HG13 ILE A 83 4.236 0.220 -4.151 1.00 73.24 H new ATOM 0 HG21 ILE A 83 6.623 -2.577 -3.488 1.00 73.54 H new ATOM 0 HG22 ILE A 83 7.740 -2.133 -4.800 1.00 73.54 H new ATOM 0 HG23 ILE A 83 7.604 -1.097 -3.359 1.00 73.54 H new ATOM 0 HD11 ILE A 83 3.550 -1.055 -2.187 1.00 63.44 H new ATOM 0 HD12 ILE A 83 3.641 -2.112 -3.616 1.00 63.44 H new ATOM 0 HD13 ILE A 83 4.936 -2.152 -2.396 1.00 63.44 H new ATOM 263 N ARG A 84 7.090 -0.720 -7.684 1.00 43.42 N ATOM 264 CA ARG A 84 7.974 -1.182 -8.750 1.00 61.33 C ATOM 265 C ARG A 84 8.874 -0.065 -9.253 1.00 62.42 C ATOM 266 O ARG A 84 10.076 -0.270 -9.449 1.00 32.42 O ATOM 267 CB ARG A 84 7.187 -1.798 -9.891 1.00 42.50 C ATOM 268 CG ARG A 84 6.629 -3.155 -9.547 1.00 35.34 C ATOM 269 CD ARG A 84 5.742 -3.699 -10.638 1.00 52.10 C ATOM 270 NE ARG A 84 6.431 -3.826 -11.934 1.00 2.14 N ATOM 271 CZ ARG A 84 6.002 -4.593 -12.943 1.00 43.12 C ATOM 272 NH1 ARG A 84 4.982 -5.440 -12.759 1.00 74.23 N ATOM 273 NH2 ARG A 84 6.615 -4.548 -14.122 1.00 11.44 N ATOM 0 H ARG A 84 6.096 -0.787 -7.902 1.00 43.42 H new ATOM 0 HA ARG A 84 8.613 -1.957 -8.326 1.00 61.33 H new ATOM 0 HB2 ARG A 84 6.369 -1.132 -10.164 1.00 42.50 H new ATOM 0 HB3 ARG A 84 7.831 -1.886 -10.766 1.00 42.50 H new ATOM 0 HG2 ARG A 84 7.450 -3.849 -9.369 1.00 35.34 H new ATOM 0 HG3 ARG A 84 6.061 -3.088 -8.619 1.00 35.34 H new ATOM 0 HD2 ARG A 84 5.364 -4.676 -10.337 1.00 52.10 H new ATOM 0 HD3 ARG A 84 4.878 -3.045 -10.755 1.00 52.10 H new ATOM 0 HE ARG A 84 7.291 -3.295 -12.071 1.00 2.14 H new ATOM 0 HH11 ARG A 84 4.529 -5.502 -11.847 1.00 74.23 H new ATOM 0 HH12 ARG A 84 4.658 -6.023 -13.531 1.00 74.23 H new ATOM 0 HH21 ARG A 84 7.414 -3.928 -14.258 1.00 11.44 H new ATOM 0 HH22 ARG A 84 6.287 -5.133 -14.890 1.00 11.44 H new ATOM 287 N GLU A 85 8.296 1.116 -9.434 1.00 65.11 N ATOM 288 CA GLU A 85 9.050 2.296 -9.834 1.00 24.14 C ATOM 289 C GLU A 85 10.130 2.612 -8.804 1.00 52.12 C ATOM 290 O GLU A 85 11.306 2.744 -9.149 1.00 33.22 O ATOM 291 CB GLU A 85 8.118 3.496 -10.022 1.00 51.30 C ATOM 292 CG GLU A 85 7.185 3.372 -11.224 1.00 44.20 C ATOM 293 CD GLU A 85 6.211 4.521 -11.342 1.00 31.24 C ATOM 294 OE1 GLU A 85 6.609 5.688 -11.076 1.00 13.03 O ATOM 295 OE2 GLU A 85 5.045 4.296 -11.758 1.00 14.14 O ATOM 0 H GLU A 85 7.297 1.282 -9.308 1.00 65.11 H new ATOM 0 HA GLU A 85 9.533 2.087 -10.789 1.00 24.14 H new ATOM 0 HB2 GLU A 85 7.518 3.623 -9.121 1.00 51.30 H new ATOM 0 HB3 GLU A 85 8.720 4.398 -10.133 1.00 51.30 H new ATOM 0 HG2 GLU A 85 7.782 3.315 -12.134 1.00 44.20 H new ATOM 0 HG3 GLU A 85 6.628 2.438 -11.149 1.00 44.20 H new ATOM 302 N TRP A 86 9.736 2.649 -7.536 1.00 54.45 N ATOM 303 CA TRP A 86 10.629 2.939 -6.443 1.00 65.12 C ATOM 304 C TRP A 86 11.741 1.897 -6.397 1.00 62.11 C ATOM 305 O TRP A 86 12.925 2.237 -6.273 1.00 12.32 O ATOM 306 CB TRP A 86 9.822 2.962 -5.135 1.00 13.42 C ATOM 307 CG TRP A 86 10.637 3.125 -3.893 1.00 15.12 C ATOM 308 CD1 TRP A 86 11.006 4.289 -3.295 1.00 33.12 C ATOM 309 CD2 TRP A 86 11.170 2.071 -3.093 1.00 24.43 C ATOM 310 NE1 TRP A 86 11.757 4.018 -2.179 1.00 1.41 N ATOM 311 CE2 TRP A 86 11.865 2.663 -2.033 1.00 64.33 C ATOM 312 CE3 TRP A 86 11.121 0.681 -3.181 1.00 62.24 C ATOM 313 CZ2 TRP A 86 12.518 1.914 -1.064 1.00 43.12 C ATOM 314 CZ3 TRP A 86 11.768 -0.062 -2.217 1.00 0.42 C ATOM 315 CH2 TRP A 86 12.455 0.556 -1.171 1.00 32.11 C ATOM 0 H TRP A 86 8.774 2.475 -7.245 1.00 54.45 H new ATOM 0 HA TRP A 86 11.095 3.915 -6.581 1.00 65.12 H new ATOM 0 HB2 TRP A 86 9.099 3.776 -5.186 1.00 13.42 H new ATOM 0 HB3 TRP A 86 9.254 2.035 -5.060 1.00 13.42 H new ATOM 0 HD1 TRP A 86 10.747 5.277 -3.645 1.00 33.12 H new ATOM 0 HE1 TRP A 86 12.168 4.715 -1.558 1.00 1.41 H new ATOM 0 HE3 TRP A 86 10.588 0.197 -3.986 1.00 62.24 H new ATOM 0 HZ2 TRP A 86 13.055 2.388 -0.256 1.00 43.12 H new ATOM 0 HZ3 TRP A 86 11.743 -1.140 -2.272 1.00 0.42 H new ATOM 0 HH2 TRP A 86 12.948 -0.055 -0.429 1.00 32.11 H new ATOM 326 N ALA A 87 11.351 0.646 -6.543 1.00 44.34 N ATOM 327 CA ALA A 87 12.258 -0.477 -6.545 1.00 43.03 C ATOM 328 C ALA A 87 13.305 -0.314 -7.621 1.00 60.11 C ATOM 329 O ALA A 87 14.499 -0.449 -7.359 1.00 72.24 O ATOM 330 CB ALA A 87 11.493 -1.766 -6.760 1.00 75.40 C ATOM 0 H ALA A 87 10.374 0.380 -6.666 1.00 44.34 H new ATOM 0 HA ALA A 87 12.758 -0.516 -5.577 1.00 43.03 H new ATOM 0 HB1 ALA A 87 12.188 -2.606 -6.760 1.00 75.40 H new ATOM 0 HB2 ALA A 87 10.766 -1.896 -5.958 1.00 75.40 H new ATOM 0 HB3 ALA A 87 10.973 -1.725 -7.717 1.00 75.40 H new ATOM 336 N ARG A 88 12.871 0.041 -8.813 1.00 73.23 N ATOM 337 CA ARG A 88 13.780 0.184 -9.926 1.00 30.03 C ATOM 338 C ARG A 88 14.617 1.445 -9.838 1.00 44.32 C ATOM 339 O ARG A 88 15.668 1.529 -10.467 1.00 71.34 O ATOM 340 CB ARG A 88 13.091 0.081 -11.282 1.00 32.15 C ATOM 341 CG ARG A 88 12.376 -1.233 -11.501 1.00 31.11 C ATOM 342 CD ARG A 88 12.238 -1.550 -12.971 1.00 31.52 C ATOM 343 NE ARG A 88 11.493 -0.540 -13.729 1.00 43.04 N ATOM 344 CZ ARG A 88 11.427 -0.485 -15.066 1.00 74.10 C ATOM 345 NH1 ARG A 88 12.161 -1.310 -15.809 1.00 55.31 N ATOM 346 NH2 ARG A 88 10.656 0.417 -15.649 1.00 20.45 N ATOM 0 H ARG A 88 11.894 0.235 -9.033 1.00 73.23 H new ATOM 0 HA ARG A 88 14.457 -0.667 -9.848 1.00 30.03 H new ATOM 0 HB2 ARG A 88 12.373 0.896 -11.378 1.00 32.15 H new ATOM 0 HB3 ARG A 88 13.834 0.216 -12.068 1.00 32.15 H new ATOM 0 HG2 ARG A 88 12.924 -2.034 -11.005 1.00 31.11 H new ATOM 0 HG3 ARG A 88 11.388 -1.192 -11.042 1.00 31.11 H new ATOM 0 HD2 ARG A 88 13.232 -1.655 -13.405 1.00 31.52 H new ATOM 0 HD3 ARG A 88 11.739 -2.513 -13.080 1.00 31.52 H new ATOM 0 HE ARG A 88 10.989 0.172 -13.200 1.00 43.04 H new ATOM 0 HH11 ARG A 88 12.777 -1.988 -15.361 1.00 55.31 H new ATOM 0 HH12 ARG A 88 12.107 -1.264 -16.827 1.00 55.31 H new ATOM 0 HH21 ARG A 88 10.114 1.068 -15.081 1.00 20.45 H new ATOM 0 HH22 ARG A 88 10.603 0.462 -16.667 1.00 20.45 H new ATOM 360 N ARG A 89 14.160 2.431 -9.085 1.00 14.21 N ATOM 361 CA ARG A 89 14.965 3.634 -8.873 1.00 60.23 C ATOM 362 C ARG A 89 16.021 3.362 -7.816 1.00 74.01 C ATOM 363 O ARG A 89 17.105 3.927 -7.846 1.00 14.20 O ATOM 364 CB ARG A 89 14.118 4.836 -8.418 1.00 60.24 C ATOM 365 CG ARG A 89 12.984 5.224 -9.344 1.00 53.34 C ATOM 366 CD ARG A 89 13.456 5.458 -10.761 1.00 62.42 C ATOM 367 NE ARG A 89 12.349 5.867 -11.625 1.00 53.01 N ATOM 368 CZ ARG A 89 12.409 6.008 -12.946 1.00 71.31 C ATOM 369 NH1 ARG A 89 13.540 5.751 -13.613 1.00 52.52 N ATOM 370 NH2 ARG A 89 11.329 6.410 -13.599 1.00 2.51 N ATOM 0 H ARG A 89 13.254 2.430 -8.616 1.00 14.21 H new ATOM 0 HA ARG A 89 15.423 3.883 -9.830 1.00 60.23 H new ATOM 0 HB2 ARG A 89 13.701 4.613 -7.436 1.00 60.24 H new ATOM 0 HB3 ARG A 89 14.776 5.697 -8.298 1.00 60.24 H new ATOM 0 HG2 ARG A 89 12.229 4.438 -9.340 1.00 53.34 H new ATOM 0 HG3 ARG A 89 12.505 6.128 -8.969 1.00 53.34 H new ATOM 0 HD2 ARG A 89 14.229 6.226 -10.768 1.00 62.42 H new ATOM 0 HD3 ARG A 89 13.909 4.547 -11.152 1.00 62.42 H new ATOM 0 HE ARG A 89 11.454 6.061 -11.176 1.00 53.01 H new ATOM 0 HH11 ARG A 89 14.371 5.443 -13.108 1.00 52.52 H new ATOM 0 HH12 ARG A 89 13.571 5.864 -14.626 1.00 52.52 H new ATOM 0 HH21 ARG A 89 10.468 6.606 -13.089 1.00 2.51 H new ATOM 0 HH22 ARG A 89 11.358 6.523 -14.612 1.00 2.51 H new ATOM 384 N ASN A 90 15.696 2.481 -6.891 1.00 45.35 N ATOM 385 CA ASN A 90 16.574 2.188 -5.756 1.00 23.04 C ATOM 386 C ASN A 90 17.485 0.987 -5.967 1.00 3.31 C ATOM 387 O ASN A 90 18.455 0.814 -5.239 1.00 25.34 O ATOM 388 CB ASN A 90 15.768 2.062 -4.464 1.00 54.20 C ATOM 389 CG ASN A 90 15.293 3.409 -3.953 1.00 71.25 C ATOM 390 OD1 ASN A 90 15.966 4.055 -3.149 1.00 4.44 O ATOM 391 ND2 ASN A 90 14.165 3.851 -4.416 1.00 62.31 N ATOM 0 H ASN A 90 14.826 1.948 -6.896 1.00 45.35 H new ATOM 0 HA ASN A 90 17.246 3.042 -5.669 1.00 23.04 H new ATOM 0 HB2 ASN A 90 14.907 1.416 -4.636 1.00 54.20 H new ATOM 0 HB3 ASN A 90 16.380 1.581 -3.701 1.00 54.20 H new ATOM 0 HD21 ASN A 90 13.811 4.759 -4.115 1.00 62.31 H new ATOM 0 HD22 ASN A 90 13.632 3.291 -5.081 1.00 62.31 H new ATOM 398 N GLY A 91 17.174 0.155 -6.934 1.00 31.41 N ATOM 399 CA GLY A 91 18.059 -0.953 -7.253 1.00 15.34 C ATOM 400 C GLY A 91 17.549 -2.296 -6.791 1.00 11.41 C ATOM 401 O GLY A 91 18.318 -3.255 -6.686 1.00 72.00 O ATOM 0 H GLY A 91 16.332 0.217 -7.507 1.00 31.41 H new ATOM 0 HA2 GLY A 91 18.211 -0.985 -8.332 1.00 15.34 H new ATOM 0 HA3 GLY A 91 19.033 -0.770 -6.799 1.00 15.34 H new ATOM 405 N HIS A 92 16.271 -2.388 -6.539 1.00 34.32 N ATOM 406 CA HIS A 92 15.673 -3.621 -6.104 1.00 43.04 C ATOM 407 C HIS A 92 15.183 -4.381 -7.314 1.00 41.32 C ATOM 408 O HIS A 92 14.530 -3.807 -8.193 1.00 53.43 O ATOM 409 CB HIS A 92 14.508 -3.363 -5.142 1.00 60.01 C ATOM 410 CG HIS A 92 14.884 -2.708 -3.845 1.00 1.31 C ATOM 411 ND1 HIS A 92 15.017 -3.375 -2.650 1.00 32.35 N ATOM 412 CD2 HIS A 92 15.130 -1.409 -3.573 1.00 63.05 C ATOM 413 CE1 HIS A 92 15.332 -2.485 -1.708 1.00 61.24 C ATOM 414 NE2 HIS A 92 15.417 -1.263 -2.220 1.00 73.44 N ATOM 0 H HIS A 92 15.616 -1.611 -6.629 1.00 34.32 H new ATOM 0 HA HIS A 92 16.422 -4.207 -5.571 1.00 43.04 H new ATOM 0 HB2 HIS A 92 13.772 -2.737 -5.647 1.00 60.01 H new ATOM 0 HB3 HIS A 92 14.021 -4.313 -4.923 1.00 60.01 H new ATOM 0 HD2 HIS A 92 15.107 -0.606 -4.295 1.00 63.05 H new ATOM 0 HE1 HIS A 92 15.496 -2.726 -0.668 1.00 61.24 H new ATOM 0 HE2 HIS A 92 15.645 -0.400 -1.726 1.00 73.44 H new ATOM 532 N ILE A 100 5.795 -8.717 -6.514 1.00 65.04 N ATOM 533 CA ILE A 100 6.642 -7.735 -5.900 1.00 20.02 C ATOM 534 C ILE A 100 6.982 -8.260 -4.512 1.00 22.32 C ATOM 535 O ILE A 100 6.072 -8.598 -3.750 1.00 12.01 O ATOM 536 CB ILE A 100 5.922 -6.377 -5.747 1.00 51.35 C ATOM 537 CG1 ILE A 100 5.352 -5.917 -7.088 1.00 65.34 C ATOM 538 CG2 ILE A 100 6.888 -5.324 -5.193 1.00 34.52 C ATOM 539 CD1 ILE A 100 4.592 -4.621 -7.001 1.00 64.12 C ATOM 0 HA ILE A 100 7.526 -7.576 -6.518 1.00 20.02 H new ATOM 0 HB ILE A 100 5.097 -6.501 -5.045 1.00 51.35 H new ATOM 0 HG12 ILE A 100 6.168 -5.804 -7.802 1.00 65.34 H new ATOM 0 HG13 ILE A 100 4.692 -6.691 -7.479 1.00 65.34 H new ATOM 0 HG21 ILE A 100 6.368 -4.372 -5.090 1.00 34.52 H new ATOM 0 HG22 ILE A 100 7.255 -5.644 -4.218 1.00 34.52 H new ATOM 0 HG23 ILE A 100 7.729 -5.206 -5.877 1.00 34.52 H new ATOM 0 HD11 ILE A 100 4.215 -4.353 -7.988 1.00 64.12 H new ATOM 0 HD12 ILE A 100 3.755 -4.735 -6.312 1.00 64.12 H new ATOM 0 HD13 ILE A 100 5.254 -3.834 -6.640 1.00 64.12 H new ATOM 551 N PRO A 101 8.269 -8.395 -4.187 1.00 50.23 N ATOM 552 CA PRO A 101 8.687 -8.920 -2.899 1.00 10.43 C ATOM 553 C PRO A 101 8.159 -8.076 -1.756 1.00 54.42 C ATOM 554 O PRO A 101 8.296 -6.834 -1.766 1.00 1.13 O ATOM 555 CB PRO A 101 10.218 -8.858 -2.940 1.00 64.32 C ATOM 556 CG PRO A 101 10.567 -8.739 -4.379 1.00 73.11 C ATOM 557 CD PRO A 101 9.414 -8.045 -5.040 1.00 25.23 C ATOM 0 HA PRO A 101 8.306 -9.927 -2.731 1.00 10.43 H new ATOM 0 HB2 PRO A 101 10.592 -8.006 -2.373 1.00 64.32 H new ATOM 0 HB3 PRO A 101 10.660 -9.752 -2.501 1.00 64.32 H new ATOM 0 HG2 PRO A 101 11.488 -8.171 -4.509 1.00 73.11 H new ATOM 0 HG3 PRO A 101 10.733 -9.722 -4.821 1.00 73.11 H new ATOM 0 HD2 PRO A 101 9.567 -6.967 -5.085 1.00 25.23 H new ATOM 0 HD3 PRO A 101 9.272 -8.389 -6.064 1.00 25.23 H new ATOM 565 N ALA A 102 7.592 -8.745 -0.767 1.00 32.12 N ATOM 566 CA ALA A 102 7.023 -8.117 0.411 1.00 4.14 C ATOM 567 C ALA A 102 8.069 -7.286 1.123 1.00 44.03 C ATOM 568 O ALA A 102 7.757 -6.262 1.717 1.00 33.54 O ATOM 569 CB ALA A 102 6.467 -9.175 1.338 1.00 72.44 C ATOM 0 H ALA A 102 7.513 -9.762 -0.761 1.00 32.12 H new ATOM 0 HA ALA A 102 6.212 -7.456 0.104 1.00 4.14 H new ATOM 0 HB1 ALA A 102 6.041 -8.698 2.221 1.00 72.44 H new ATOM 0 HB2 ALA A 102 5.691 -9.740 0.821 1.00 72.44 H new ATOM 0 HB3 ALA A 102 7.267 -9.850 1.641 1.00 72.44 H new ATOM 575 N ASP A 103 9.306 -7.727 1.010 1.00 32.50 N ATOM 576 CA ASP A 103 10.479 -7.057 1.557 1.00 41.33 C ATOM 577 C ASP A 103 10.652 -5.677 0.923 1.00 52.34 C ATOM 578 O ASP A 103 10.928 -4.692 1.617 1.00 61.51 O ATOM 579 CB ASP A 103 11.720 -7.915 1.291 1.00 71.33 C ATOM 580 CG ASP A 103 12.988 -7.330 1.856 1.00 14.34 C ATOM 581 OD1 ASP A 103 13.293 -7.587 3.034 1.00 73.33 O ATOM 582 OD2 ASP A 103 13.720 -6.635 1.130 1.00 40.32 O ATOM 0 H ASP A 103 9.535 -8.591 0.519 1.00 32.50 H new ATOM 0 HA ASP A 103 10.347 -6.927 2.631 1.00 41.33 H new ATOM 0 HB2 ASP A 103 11.565 -8.906 1.718 1.00 71.33 H new ATOM 0 HB3 ASP A 103 11.838 -8.046 0.215 1.00 71.33 H new ATOM 587 N VAL A 104 10.408 -5.607 -0.387 1.00 11.14 N ATOM 588 CA VAL A 104 10.531 -4.368 -1.149 1.00 24.11 C ATOM 589 C VAL A 104 9.354 -3.471 -0.821 1.00 71.44 C ATOM 590 O VAL A 104 9.512 -2.279 -0.622 1.00 31.15 O ATOM 591 CB VAL A 104 10.588 -4.649 -2.692 1.00 30.51 C ATOM 592 CG1 VAL A 104 10.496 -3.367 -3.505 1.00 1.34 C ATOM 593 CG2 VAL A 104 11.880 -5.349 -3.043 1.00 44.40 C ATOM 0 H VAL A 104 10.120 -6.409 -0.947 1.00 11.14 H new ATOM 0 HA VAL A 104 11.463 -3.875 -0.872 1.00 24.11 H new ATOM 0 HB VAL A 104 9.733 -5.279 -2.936 1.00 30.51 H new ATOM 0 HG11 VAL A 104 10.539 -3.606 -4.568 1.00 1.34 H new ATOM 0 HG12 VAL A 104 9.555 -2.863 -3.284 1.00 1.34 H new ATOM 0 HG13 VAL A 104 11.328 -2.712 -3.247 1.00 1.34 H new ATOM 0 HG21 VAL A 104 11.911 -5.540 -4.116 1.00 44.40 H new ATOM 0 HG22 VAL A 104 12.723 -4.718 -2.762 1.00 44.40 H new ATOM 0 HG23 VAL A 104 11.939 -6.295 -2.504 1.00 44.40 H new ATOM 603 N ILE A 105 8.185 -4.081 -0.727 1.00 71.23 N ATOM 604 CA ILE A 105 6.952 -3.382 -0.366 1.00 63.44 C ATOM 605 C ILE A 105 7.103 -2.749 1.024 1.00 71.21 C ATOM 606 O ILE A 105 6.776 -1.586 1.240 1.00 74.52 O ATOM 607 CB ILE A 105 5.750 -4.372 -0.363 1.00 64.24 C ATOM 608 CG1 ILE A 105 5.561 -4.969 -1.773 1.00 52.24 C ATOM 609 CG2 ILE A 105 4.471 -3.684 0.130 1.00 22.04 C ATOM 610 CD1 ILE A 105 4.506 -6.051 -1.877 1.00 51.13 C ATOM 0 H ILE A 105 8.058 -5.078 -0.898 1.00 71.23 H new ATOM 0 HA ILE A 105 6.763 -2.601 -1.102 1.00 63.44 H new ATOM 0 HB ILE A 105 5.965 -5.185 0.330 1.00 64.24 H new ATOM 0 HG12 ILE A 105 5.302 -4.163 -2.460 1.00 52.24 H new ATOM 0 HG13 ILE A 105 6.514 -5.379 -2.108 1.00 52.24 H new ATOM 0 HG21 ILE A 105 3.647 -4.398 0.122 1.00 22.04 H new ATOM 0 HG22 ILE A 105 4.623 -3.317 1.145 1.00 22.04 H new ATOM 0 HG23 ILE A 105 4.232 -2.847 -0.526 1.00 22.04 H new ATOM 0 HD11 ILE A 105 4.449 -6.406 -2.906 1.00 51.13 H new ATOM 0 HD12 ILE A 105 4.770 -6.881 -1.221 1.00 51.13 H new ATOM 0 HD13 ILE A 105 3.539 -5.646 -1.579 1.00 51.13 H new ATOM 622 N ASP A 106 7.667 -3.513 1.923 1.00 42.02 N ATOM 623 CA ASP A 106 7.882 -3.105 3.299 1.00 42.35 C ATOM 624 C ASP A 106 8.867 -1.954 3.341 1.00 13.45 C ATOM 625 O ASP A 106 8.629 -0.924 3.992 1.00 24.01 O ATOM 626 CB ASP A 106 8.430 -4.294 4.063 1.00 4.13 C ATOM 627 CG ASP A 106 8.640 -4.051 5.517 1.00 43.14 C ATOM 628 OD1 ASP A 106 7.641 -4.060 6.283 1.00 61.10 O ATOM 629 OD2 ASP A 106 9.802 -3.952 5.933 1.00 5.32 O ATOM 0 H ASP A 106 7.999 -4.456 1.721 1.00 42.02 H new ATOM 0 HA ASP A 106 6.947 -2.773 3.750 1.00 42.35 H new ATOM 0 HB2 ASP A 106 7.745 -5.134 3.943 1.00 4.13 H new ATOM 0 HB3 ASP A 106 9.379 -4.591 3.616 1.00 4.13 H new ATOM 634 N ALA A 107 9.947 -2.112 2.590 1.00 25.13 N ATOM 635 CA ALA A 107 10.982 -1.107 2.481 1.00 50.02 C ATOM 636 C ALA A 107 10.418 0.167 1.859 1.00 70.31 C ATOM 637 O ALA A 107 10.783 1.259 2.248 1.00 21.31 O ATOM 638 CB ALA A 107 12.138 -1.644 1.659 1.00 51.14 C ATOM 0 H ALA A 107 10.127 -2.950 2.037 1.00 25.13 H new ATOM 0 HA ALA A 107 11.350 -0.863 3.478 1.00 50.02 H new ATOM 0 HB1 ALA A 107 12.914 -0.882 1.581 1.00 51.14 H new ATOM 0 HB2 ALA A 107 12.548 -2.531 2.143 1.00 51.14 H new ATOM 0 HB3 ALA A 107 11.785 -1.906 0.662 1.00 51.14 H new ATOM 644 N TYR A 108 9.521 -0.002 0.900 1.00 25.42 N ATOM 645 CA TYR A 108 8.826 1.098 0.245 1.00 62.12 C ATOM 646 C TYR A 108 8.050 1.906 1.263 1.00 72.43 C ATOM 647 O TYR A 108 8.280 3.098 1.417 1.00 54.35 O ATOM 648 CB TYR A 108 7.875 0.554 -0.848 1.00 61.12 C ATOM 649 CG TYR A 108 6.983 1.593 -1.512 1.00 63.01 C ATOM 650 CD1 TYR A 108 5.685 1.822 -1.055 1.00 24.33 C ATOM 651 CD2 TYR A 108 7.429 2.333 -2.587 1.00 32.41 C ATOM 652 CE1 TYR A 108 4.870 2.763 -1.653 1.00 5.22 C ATOM 653 CE2 TYR A 108 6.621 3.275 -3.195 1.00 52.00 C ATOM 654 CZ TYR A 108 5.340 3.487 -2.724 1.00 64.24 C ATOM 655 OH TYR A 108 4.536 4.441 -3.318 1.00 44.22 O ATOM 0 H TYR A 108 9.251 -0.921 0.549 1.00 25.42 H new ATOM 0 HA TYR A 108 9.563 1.748 -0.227 1.00 62.12 H new ATOM 0 HB2 TYR A 108 8.474 0.068 -1.618 1.00 61.12 H new ATOM 0 HB3 TYR A 108 7.242 -0.215 -0.405 1.00 61.12 H new ATOM 0 HD1 TYR A 108 5.310 1.252 -0.217 1.00 24.33 H new ATOM 0 HD2 TYR A 108 8.429 2.173 -2.961 1.00 32.41 H new ATOM 0 HE1 TYR A 108 3.870 2.929 -1.282 1.00 5.22 H new ATOM 0 HE2 TYR A 108 6.990 3.844 -4.036 1.00 52.00 H new ATOM 0 HH TYR A 108 5.083 5.020 -3.889 1.00 44.22 H new ATOM 665 N HIS A 109 7.171 1.240 1.997 1.00 15.14 N ATOM 666 CA HIS A 109 6.323 1.920 2.976 1.00 4.23 C ATOM 667 C HIS A 109 7.126 2.512 4.124 1.00 44.53 C ATOM 668 O HIS A 109 6.679 3.456 4.796 1.00 12.03 O ATOM 669 CB HIS A 109 5.194 1.024 3.496 1.00 54.15 C ATOM 670 CG HIS A 109 4.167 0.707 2.452 1.00 72.12 C ATOM 671 ND1 HIS A 109 4.054 -0.363 1.643 1.00 32.21 N flip ATOM 672 CD2 HIS A 109 3.123 1.540 2.119 1.00 44.05 C flip ATOM 673 CE1 HIS A 109 2.955 -0.201 0.814 1.00 64.34 C flip ATOM 674 NE2 HIS A 109 2.432 0.964 1.136 1.00 24.14 N flip ATOM 0 H HIS A 109 7.023 0.233 1.937 1.00 15.14 H new ATOM 0 HA HIS A 109 5.858 2.749 2.443 1.00 4.23 H new ATOM 0 HB2 HIS A 109 5.620 0.094 3.872 1.00 54.15 H new ATOM 0 HB3 HIS A 109 4.707 1.515 4.339 1.00 54.15 H new ATOM 0 HD1 HIS A 109 4.680 -1.168 1.640 1.00 32.21 H new ATOM 0 HD2 HIS A 109 2.902 2.494 2.575 1.00 44.05 H new ATOM 0 HE1 HIS A 109 2.601 -0.888 0.060 1.00 64.34 H new ATOM 682 N ALA A 110 8.292 1.951 4.361 1.00 34.03 N ATOM 683 CA ALA A 110 9.199 2.484 5.346 1.00 4.31 C ATOM 684 C ALA A 110 9.935 3.722 4.794 1.00 21.23 C ATOM 685 O ALA A 110 10.022 4.752 5.462 1.00 5.42 O ATOM 686 CB ALA A 110 10.195 1.410 5.778 1.00 50.33 C ATOM 0 H ALA A 110 8.633 1.119 3.879 1.00 34.03 H new ATOM 0 HA ALA A 110 8.624 2.795 6.218 1.00 4.31 H new ATOM 0 HB1 ALA A 110 10.876 1.823 6.522 1.00 50.33 H new ATOM 0 HB2 ALA A 110 9.656 0.566 6.208 1.00 50.33 H new ATOM 0 HB3 ALA A 110 10.765 1.073 4.912 1.00 50.33 H new ATOM 692 N ALA A 111 10.421 3.627 3.568 1.00 15.43 N ATOM 693 CA ALA A 111 11.231 4.684 2.953 1.00 11.45 C ATOM 694 C ALA A 111 10.419 5.871 2.451 1.00 73.42 C ATOM 695 O ALA A 111 10.876 7.007 2.528 1.00 64.25 O ATOM 696 CB ALA A 111 12.079 4.128 1.823 1.00 11.41 C ATOM 0 H ALA A 111 10.270 2.818 2.965 1.00 15.43 H new ATOM 0 HA ALA A 111 11.873 5.059 3.750 1.00 11.45 H new ATOM 0 HB1 ALA A 111 12.670 4.931 1.383 1.00 11.41 H new ATOM 0 HB2 ALA A 111 12.745 3.358 2.213 1.00 11.41 H new ATOM 0 HB3 ALA A 111 11.431 3.695 1.061 1.00 11.41 H new ATOM 702 N THR A 112 9.251 5.639 1.924 1.00 30.24 N ATOM 703 CA THR A 112 8.487 6.731 1.423 1.00 22.54 C ATOM 704 C THR A 112 7.285 7.030 2.336 1.00 54.14 C ATOM 705 O THR A 112 7.355 8.023 3.102 1.00 61.21 O ATOM 706 CB THR A 112 8.119 6.594 -0.113 1.00 41.24 C ATOM 707 OG1 THR A 112 7.518 7.807 -0.622 1.00 65.32 O ATOM 708 CG2 THR A 112 7.194 5.416 -0.389 1.00 34.32 C ATOM 709 OXT THR A 112 6.295 6.285 2.341 1.00 39.67 O ATOM 0 H THR A 112 8.818 4.720 1.833 1.00 30.24 H new ATOM 0 HA THR A 112 9.126 7.614 1.455 1.00 22.54 H new ATOM 0 HB THR A 112 9.061 6.413 -0.632 1.00 41.24 H new ATOM 0 HG1 THR A 112 7.304 7.693 -1.571 1.00 65.32 H new ATOM 0 HG21 THR A 112 6.974 5.368 -1.455 1.00 34.32 H new ATOM 0 HG22 THR A 112 7.679 4.491 -0.077 1.00 34.32 H new ATOM 0 HG23 THR A 112 6.266 5.544 0.168 1.00 34.32 H new