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= 1.16 K(o=1.2,f=-0.00087) USER MOD Single : A 92 HIS : no HD1:sc= -0.46 K(o=-0.46,f=-1.2) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= -0.0673 F(o=-0.62,f=-0.067) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.746 -0.862 -9.326 1.00 1.41 N ATOM 225 CA ALA A 81 3.648 -0.230 -10.263 1.00 21.43 C ATOM 226 C ALA A 81 4.521 0.775 -9.535 1.00 44.10 C ATOM 227 O ALA A 81 5.715 0.860 -9.787 1.00 43.12 O ATOM 228 CB ALA A 81 2.881 0.436 -11.398 1.00 62.14 C ATOM 0 HA ALA A 81 4.286 -0.995 -10.705 1.00 21.43 H new ATOM 0 HB1 ALA A 81 3.584 0.903 -12.087 1.00 62.14 H new ATOM 0 HB2 ALA A 81 2.295 -0.313 -11.930 1.00 62.14 H new ATOM 0 HB3 ALA A 81 2.214 1.196 -10.990 1.00 62.14 H new ATOM 234 N ALA A 82 3.918 1.485 -8.595 1.00 72.22 N ATOM 235 CA ALA A 82 4.613 2.476 -7.788 1.00 4.42 C ATOM 236 C ALA A 82 5.757 1.842 -6.999 1.00 71.22 C ATOM 237 O ALA A 82 6.879 2.374 -6.985 1.00 71.25 O ATOM 238 CB ALA A 82 3.639 3.176 -6.855 1.00 61.31 C ATOM 0 H ALA A 82 2.928 1.390 -8.369 1.00 72.22 H new ATOM 0 HA ALA A 82 5.045 3.218 -8.460 1.00 4.42 H new ATOM 0 HB1 ALA A 82 4.174 3.914 -6.258 1.00 61.31 H new ATOM 0 HB2 ALA A 82 2.867 3.674 -7.442 1.00 61.31 H new ATOM 0 HB3 ALA A 82 3.176 2.442 -6.195 1.00 61.31 H new ATOM 244 N ILE A 83 5.483 0.696 -6.369 1.00 33.50 N ATOM 245 CA ILE A 83 6.496 -0.013 -5.598 1.00 74.34 C ATOM 246 C ILE A 83 7.589 -0.531 -6.528 1.00 4.31 C ATOM 247 O ILE A 83 8.775 -0.375 -6.247 1.00 51.11 O ATOM 248 CB ILE A 83 5.893 -1.198 -4.777 1.00 14.02 C ATOM 249 CG1 ILE A 83 4.816 -0.687 -3.809 1.00 31.41 C ATOM 250 CG2 ILE A 83 6.989 -1.932 -4.001 1.00 1.55 C ATOM 251 CD1 ILE A 83 4.112 -1.772 -3.022 1.00 4.43 C ATOM 0 H ILE A 83 4.569 0.244 -6.380 1.00 33.50 H new ATOM 0 HA ILE A 83 6.919 0.696 -4.887 1.00 74.34 H new ATOM 0 HB ILE A 83 5.435 -1.897 -5.477 1.00 14.02 H new ATOM 0 HG12 ILE A 83 5.276 0.011 -3.110 1.00 31.41 H new ATOM 0 HG13 ILE A 83 4.073 -0.127 -4.376 1.00 31.41 H new ATOM 0 HG21 ILE A 83 6.547 -2.753 -3.436 1.00 1.55 H new ATOM 0 HG22 ILE A 83 7.727 -2.327 -4.699 1.00 1.55 H new ATOM 0 HG23 ILE A 83 7.475 -1.239 -3.314 1.00 1.55 H new ATOM 0 HD11 ILE A 83 3.369 -1.321 -2.365 1.00 4.43 H new ATOM 0 HD12 ILE A 83 3.619 -2.459 -3.710 1.00 4.43 H new ATOM 0 HD13 ILE A 83 4.841 -2.319 -2.424 1.00 4.43 H new ATOM 263 N ARG A 84 7.178 -1.108 -7.657 1.00 3.33 N ATOM 264 CA ARG A 84 8.114 -1.644 -8.636 1.00 43.55 C ATOM 265 C ARG A 84 9.005 -0.549 -9.205 1.00 72.34 C ATOM 266 O ARG A 84 10.210 -0.742 -9.371 1.00 51.25 O ATOM 267 CB ARG A 84 7.377 -2.401 -9.746 1.00 22.20 C ATOM 268 CG ARG A 84 6.676 -3.650 -9.233 1.00 23.11 C ATOM 269 CD ARG A 84 5.906 -4.401 -10.308 1.00 24.41 C ATOM 270 NE ARG A 84 5.097 -5.493 -9.720 1.00 24.34 N ATOM 271 CZ ARG A 84 5.011 -6.771 -10.161 1.00 43.42 C ATOM 272 NH1 ARG A 84 5.657 -7.164 -11.243 1.00 2.40 N ATOM 273 NH2 ARG A 84 4.252 -7.634 -9.504 1.00 3.00 N ATOM 0 H ARG A 84 6.197 -1.215 -7.914 1.00 3.33 H new ATOM 0 HA ARG A 84 8.760 -2.357 -8.124 1.00 43.55 H new ATOM 0 HB2 ARG A 84 6.643 -1.740 -10.207 1.00 22.20 H new ATOM 0 HB3 ARG A 84 8.087 -2.681 -10.524 1.00 22.20 H new ATOM 0 HG2 ARG A 84 7.417 -4.318 -8.795 1.00 23.11 H new ATOM 0 HG3 ARG A 84 5.989 -3.369 -8.435 1.00 23.11 H new ATOM 0 HD2 ARG A 84 5.255 -3.710 -10.843 1.00 24.41 H new ATOM 0 HD3 ARG A 84 6.603 -4.813 -11.038 1.00 24.41 H new ATOM 0 HE ARG A 84 4.546 -5.258 -8.895 1.00 24.34 H new ATOM 0 HH11 ARG A 84 6.233 -6.501 -11.762 1.00 2.40 H new ATOM 0 HH12 ARG A 84 5.580 -8.130 -11.560 1.00 2.40 H new ATOM 0 HH21 ARG A 84 3.739 -7.334 -8.675 1.00 3.00 H new ATOM 0 HH22 ARG A 84 4.180 -8.599 -9.827 1.00 3.00 H new ATOM 287 N GLU A 85 8.426 0.600 -9.474 1.00 14.23 N ATOM 288 CA GLU A 85 9.188 1.734 -9.937 1.00 2.34 C ATOM 289 C GLU A 85 10.146 2.264 -8.892 1.00 13.53 C ATOM 290 O GLU A 85 11.285 2.629 -9.229 1.00 34.24 O ATOM 291 CB GLU A 85 8.321 2.852 -10.454 1.00 54.31 C ATOM 292 CG GLU A 85 7.767 2.608 -11.827 1.00 43.24 C ATOM 293 CD GLU A 85 7.255 3.872 -12.426 1.00 64.40 C ATOM 294 OE1 GLU A 85 8.086 4.778 -12.684 1.00 34.33 O ATOM 295 OE2 GLU A 85 6.047 3.982 -12.681 1.00 74.32 O ATOM 0 H GLU A 85 7.425 0.772 -9.379 1.00 14.23 H new ATOM 0 HA GLU A 85 9.776 1.352 -10.771 1.00 2.34 H new ATOM 0 HB2 GLU A 85 7.494 3.007 -9.761 1.00 54.31 H new ATOM 0 HB3 GLU A 85 8.903 3.774 -10.466 1.00 54.31 H new ATOM 0 HG2 GLU A 85 8.542 2.186 -12.466 1.00 43.24 H new ATOM 0 HG3 GLU A 85 6.963 1.874 -11.774 1.00 43.24 H new ATOM 302 N TRP A 86 9.712 2.298 -7.640 1.00 53.14 N ATOM 303 CA TRP A 86 10.542 2.753 -6.547 1.00 53.15 C ATOM 304 C TRP A 86 11.718 1.799 -6.416 1.00 73.24 C ATOM 305 O TRP A 86 12.875 2.217 -6.270 1.00 2.42 O ATOM 306 CB TRP A 86 9.700 2.795 -5.258 1.00 34.04 C ATOM 307 CG TRP A 86 10.455 3.136 -4.003 1.00 63.12 C ATOM 308 CD1 TRP A 86 10.600 4.366 -3.426 1.00 13.35 C ATOM 309 CD2 TRP A 86 11.137 2.213 -3.157 1.00 31.11 C ATOM 310 NE1 TRP A 86 11.367 4.262 -2.296 1.00 54.33 N ATOM 311 CE2 TRP A 86 11.708 2.947 -2.109 1.00 5.11 C ATOM 312 CE3 TRP A 86 11.326 0.833 -3.204 1.00 22.33 C ATOM 313 CZ2 TRP A 86 12.462 2.346 -1.113 1.00 12.12 C ATOM 314 CZ3 TRP A 86 12.071 0.235 -2.215 1.00 74.21 C ATOM 315 CH2 TRP A 86 12.633 0.994 -1.182 1.00 51.24 C ATOM 0 H TRP A 86 8.775 2.010 -7.359 1.00 53.14 H new ATOM 0 HA TRP A 86 10.923 3.758 -6.731 1.00 53.15 H new ATOM 0 HB2 TRP A 86 8.901 3.525 -5.390 1.00 34.04 H new ATOM 0 HB3 TRP A 86 9.225 1.823 -5.123 1.00 34.04 H new ATOM 0 HD1 TRP A 86 10.174 5.283 -3.804 1.00 13.35 H new ATOM 0 HE1 TRP A 86 11.640 5.037 -1.692 1.00 54.33 H new ATOM 0 HE3 TRP A 86 10.896 0.245 -4.001 1.00 22.33 H new ATOM 0 HZ2 TRP A 86 12.898 2.926 -0.313 1.00 12.12 H new ATOM 0 HZ3 TRP A 86 12.224 -0.834 -2.236 1.00 74.21 H new ATOM 0 HH2 TRP A 86 13.216 0.497 -0.421 1.00 51.24 H new ATOM 326 N ALA A 87 11.403 0.523 -6.522 1.00 42.11 N ATOM 327 CA ALA A 87 12.364 -0.554 -6.480 1.00 12.34 C ATOM 328 C ALA A 87 13.404 -0.379 -7.559 1.00 62.21 C ATOM 329 O ALA A 87 14.585 -0.494 -7.306 1.00 0.25 O ATOM 330 CB ALA A 87 11.647 -1.865 -6.676 1.00 4.42 C ATOM 0 H ALA A 87 10.443 0.201 -6.643 1.00 42.11 H new ATOM 0 HA ALA A 87 12.865 -0.545 -5.512 1.00 12.34 H new ATOM 0 HB1 ALA A 87 12.368 -2.682 -6.645 1.00 4.42 H new ATOM 0 HB2 ALA A 87 10.912 -2.000 -5.883 1.00 4.42 H new ATOM 0 HB3 ALA A 87 11.142 -1.863 -7.642 1.00 4.42 H new ATOM 336 N ARG A 88 12.958 -0.061 -8.748 1.00 3.41 N ATOM 337 CA ARG A 88 13.852 0.136 -9.874 1.00 43.32 C ATOM 338 C ARG A 88 14.686 1.393 -9.726 1.00 43.02 C ATOM 339 O ARG A 88 15.817 1.443 -10.190 1.00 13.31 O ATOM 340 CB ARG A 88 13.106 0.111 -11.210 1.00 62.44 C ATOM 341 CG ARG A 88 12.517 -1.252 -11.558 1.00 73.22 C ATOM 342 CD ARG A 88 13.603 -2.313 -11.600 1.00 43.33 C ATOM 343 NE ARG A 88 13.098 -3.626 -11.971 1.00 60.05 N ATOM 344 CZ ARG A 88 13.867 -4.689 -12.198 1.00 2.51 C ATOM 345 NH1 ARG A 88 15.184 -4.601 -12.045 1.00 34.24 N ATOM 346 NH2 ARG A 88 13.315 -5.834 -12.562 1.00 21.43 N ATOM 0 H ARG A 88 11.971 0.069 -8.968 1.00 3.41 H new ATOM 0 HA ARG A 88 14.542 -0.708 -9.875 1.00 43.32 H new ATOM 0 HB2 ARG A 88 12.303 0.847 -11.181 1.00 62.44 H new ATOM 0 HB3 ARG A 88 13.789 0.415 -12.003 1.00 62.44 H new ATOM 0 HG2 ARG A 88 11.762 -1.526 -10.821 1.00 73.22 H new ATOM 0 HG3 ARG A 88 12.015 -1.200 -12.524 1.00 73.22 H new ATOM 0 HD2 ARG A 88 14.372 -2.011 -12.311 1.00 43.33 H new ATOM 0 HD3 ARG A 88 14.080 -2.376 -10.622 1.00 43.33 H new ATOM 0 HE ARG A 88 12.089 -3.740 -12.063 1.00 60.05 H new ATOM 0 HH11 ARG A 88 15.606 -3.719 -11.754 1.00 34.24 H new ATOM 0 HH12 ARG A 88 15.773 -5.415 -12.219 1.00 34.24 H new ATOM 0 HH21 ARG A 88 12.303 -5.901 -12.668 1.00 21.43 H new ATOM 0 HH22 ARG A 88 13.901 -6.650 -12.737 1.00 21.43 H new ATOM 360 N ARG A 89 14.145 2.401 -9.060 1.00 12.32 N ATOM 361 CA ARG A 89 14.915 3.611 -8.809 1.00 12.24 C ATOM 362 C ARG A 89 16.020 3.316 -7.802 1.00 0.34 C ATOM 363 O ARG A 89 17.147 3.773 -7.948 1.00 71.13 O ATOM 364 CB ARG A 89 14.051 4.782 -8.281 1.00 70.14 C ATOM 365 CG ARG A 89 12.947 5.279 -9.211 1.00 14.11 C ATOM 366 CD ARG A 89 13.466 5.527 -10.622 1.00 25.30 C ATOM 367 NE ARG A 89 12.499 6.238 -11.499 1.00 54.13 N ATOM 368 CZ ARG A 89 11.299 5.789 -11.941 1.00 2.41 C ATOM 369 NH1 ARG A 89 10.761 4.678 -11.476 1.00 24.53 N ATOM 370 NH2 ARG A 89 10.626 6.488 -12.838 1.00 5.51 N ATOM 0 H ARG A 89 13.195 2.408 -8.689 1.00 12.32 H new ATOM 0 HA ARG A 89 15.333 3.921 -9.767 1.00 12.24 H new ATOM 0 HB2 ARG A 89 13.594 4.473 -7.341 1.00 70.14 H new ATOM 0 HB3 ARG A 89 14.711 5.620 -8.055 1.00 70.14 H new ATOM 0 HG2 ARG A 89 12.141 4.546 -9.244 1.00 14.11 H new ATOM 0 HG3 ARG A 89 12.523 6.201 -8.812 1.00 14.11 H new ATOM 0 HD2 ARG A 89 14.386 6.109 -10.564 1.00 25.30 H new ATOM 0 HD3 ARG A 89 13.722 4.571 -11.079 1.00 25.30 H new ATOM 0 HE ARG A 89 12.770 7.173 -11.804 1.00 54.13 H new ATOM 0 HH11 ARG A 89 11.250 4.133 -10.766 1.00 24.53 H new ATOM 0 HH12 ARG A 89 9.856 4.364 -11.827 1.00 24.53 H new ATOM 0 HH21 ARG A 89 11.010 7.363 -13.196 1.00 5.51 H new ATOM 0 HH22 ARG A 89 9.723 6.153 -13.173 1.00 5.51 H new ATOM 384 N ASN A 90 15.693 2.502 -6.825 1.00 52.40 N ATOM 385 CA ASN A 90 16.609 2.190 -5.730 1.00 14.54 C ATOM 386 C ASN A 90 17.506 0.987 -6.012 1.00 23.43 C ATOM 387 O ASN A 90 18.452 0.735 -5.278 1.00 71.52 O ATOM 388 CB ASN A 90 15.837 2.019 -4.421 1.00 34.41 C ATOM 389 CG ASN A 90 15.313 3.344 -3.890 1.00 71.13 C ATOM 390 OD1 ASN A 90 15.981 4.027 -3.126 1.00 72.54 O ATOM 391 ND2 ASN A 90 14.136 3.731 -4.300 1.00 75.02 N ATOM 0 H ASN A 90 14.789 2.034 -6.758 1.00 52.40 H new ATOM 0 HA ASN A 90 17.284 3.041 -5.633 1.00 14.54 H new ATOM 0 HB2 ASN A 90 15.002 1.336 -4.579 1.00 34.41 H new ATOM 0 HB3 ASN A 90 16.486 1.561 -3.675 1.00 34.41 H new ATOM 0 HD21 ASN A 90 13.753 4.622 -3.983 1.00 75.02 H new ATOM 0 HD22 ASN A 90 13.599 3.143 -4.937 1.00 75.02 H new ATOM 398 N GLY A 91 17.196 0.240 -7.046 1.00 42.20 N ATOM 399 CA GLY A 91 18.052 -0.859 -7.454 1.00 14.33 C ATOM 400 C GLY A 91 17.684 -2.202 -6.837 1.00 11.31 C ATOM 401 O GLY A 91 18.562 -3.021 -6.554 1.00 51.23 O ATOM 0 H GLY A 91 16.363 0.369 -7.620 1.00 42.20 H new ATOM 0 HA2 GLY A 91 18.016 -0.949 -8.540 1.00 14.33 H new ATOM 0 HA3 GLY A 91 19.082 -0.620 -7.188 1.00 14.33 H new ATOM 405 N HIS A 92 16.411 -2.445 -6.640 1.00 3.03 N ATOM 406 CA HIS A 92 15.954 -3.707 -6.090 1.00 1.41 C ATOM 407 C HIS A 92 15.585 -4.649 -7.215 1.00 45.11 C ATOM 408 O HIS A 92 15.075 -4.219 -8.261 1.00 24.33 O ATOM 409 CB HIS A 92 14.726 -3.520 -5.193 1.00 73.54 C ATOM 410 CG HIS A 92 14.953 -2.752 -3.935 1.00 53.45 C ATOM 411 ND1 HIS A 92 14.910 -3.300 -2.666 1.00 1.43 N ATOM 412 CD2 HIS A 92 15.179 -1.440 -3.763 1.00 4.44 C ATOM 413 CE1 HIS A 92 15.103 -2.315 -1.790 1.00 1.11 C ATOM 414 NE2 HIS A 92 15.277 -1.161 -2.411 1.00 5.00 N ATOM 0 H HIS A 92 15.665 -1.783 -6.853 1.00 3.03 H new ATOM 0 HA HIS A 92 16.767 -4.118 -5.492 1.00 1.41 H new ATOM 0 HB2 HIS A 92 13.951 -3.015 -5.770 1.00 73.54 H new ATOM 0 HB3 HIS A 92 14.338 -4.504 -4.931 1.00 73.54 H new ATOM 0 HD2 HIS A 92 15.270 -0.714 -4.557 1.00 4.44 H new ATOM 0 HE1 HIS A 92 15.116 -2.442 -0.718 1.00 1.11 H new ATOM 0 HE2 HIS A 92 15.448 -0.252 -1.982 1.00 5.00 H new ATOM 532 N ILE A 100 5.476 -8.730 -5.924 1.00 13.24 N ATOM 533 CA ILE A 100 6.576 -7.910 -5.488 1.00 71.43 C ATOM 534 C ILE A 100 7.056 -8.465 -4.160 1.00 53.54 C ATOM 535 O ILE A 100 6.223 -8.779 -3.307 1.00 12.13 O ATOM 536 CB ILE A 100 6.108 -6.446 -5.264 1.00 15.43 C ATOM 537 CG1 ILE A 100 5.431 -5.904 -6.507 1.00 12.14 C ATOM 538 CG2 ILE A 100 7.280 -5.547 -4.882 1.00 11.34 C ATOM 539 CD1 ILE A 100 4.797 -4.547 -6.315 1.00 13.51 C ATOM 0 HA ILE A 100 7.364 -7.918 -6.242 1.00 71.43 H new ATOM 0 HB ILE A 100 5.391 -6.451 -4.443 1.00 15.43 H new ATOM 0 HG12 ILE A 100 6.165 -5.841 -7.311 1.00 12.14 H new ATOM 0 HG13 ILE A 100 4.665 -6.610 -6.829 1.00 12.14 H new ATOM 0 HG21 ILE A 100 6.923 -4.528 -4.731 1.00 11.34 H new ATOM 0 HG22 ILE A 100 7.734 -5.912 -3.961 1.00 11.34 H new ATOM 0 HG23 ILE A 100 8.022 -5.557 -5.681 1.00 11.34 H new ATOM 0 HD11 ILE A 100 4.333 -4.227 -7.248 1.00 13.51 H new ATOM 0 HD12 ILE A 100 4.038 -4.607 -5.535 1.00 13.51 H new ATOM 0 HD13 ILE A 100 5.561 -3.826 -6.024 1.00 13.51 H new ATOM 551 N PRO A 101 8.379 -8.632 -3.969 1.00 23.55 N ATOM 552 CA PRO A 101 8.925 -9.106 -2.705 1.00 60.14 C ATOM 553 C PRO A 101 8.487 -8.221 -1.539 1.00 0.12 C ATOM 554 O PRO A 101 8.644 -6.971 -1.581 1.00 70.42 O ATOM 555 CB PRO A 101 10.440 -9.021 -2.893 1.00 54.13 C ATOM 556 CG PRO A 101 10.659 -9.000 -4.362 1.00 44.40 C ATOM 557 CD PRO A 101 9.426 -8.403 -4.978 1.00 1.42 C ATOM 0 HA PRO A 101 8.580 -10.112 -2.466 1.00 60.14 H new ATOM 0 HB2 PRO A 101 10.844 -8.124 -2.424 1.00 54.13 H new ATOM 0 HB3 PRO A 101 10.941 -9.874 -2.434 1.00 54.13 H new ATOM 0 HG2 PRO A 101 11.540 -8.410 -4.613 1.00 44.40 H new ATOM 0 HG3 PRO A 101 10.831 -10.007 -4.741 1.00 44.40 H new ATOM 0 HD2 PRO A 101 9.557 -7.341 -5.184 1.00 1.42 H new ATOM 0 HD3 PRO A 101 9.180 -8.883 -5.925 1.00 1.42 H new ATOM 565 N ALA A 102 7.951 -8.862 -0.505 1.00 52.13 N ATOM 566 CA ALA A 102 7.438 -8.192 0.686 1.00 53.13 C ATOM 567 C ALA A 102 8.473 -7.283 1.324 1.00 65.51 C ATOM 568 O ALA A 102 8.116 -6.289 1.940 1.00 61.20 O ATOM 569 CB ALA A 102 6.934 -9.208 1.695 1.00 74.43 C ATOM 0 H ALA A 102 7.859 -9.877 -0.470 1.00 52.13 H new ATOM 0 HA ALA A 102 6.606 -7.564 0.367 1.00 53.13 H new ATOM 0 HB1 ALA A 102 6.556 -8.689 2.576 1.00 74.43 H new ATOM 0 HB2 ALA A 102 6.133 -9.797 1.249 1.00 74.43 H new ATOM 0 HB3 ALA A 102 7.751 -9.868 1.986 1.00 74.43 H new ATOM 575 N ASP A 103 9.748 -7.609 1.155 1.00 14.11 N ATOM 576 CA ASP A 103 10.826 -6.783 1.689 1.00 5.13 C ATOM 577 C ASP A 103 10.914 -5.468 0.946 1.00 55.44 C ATOM 578 O ASP A 103 11.136 -4.431 1.547 1.00 21.04 O ATOM 579 CB ASP A 103 12.167 -7.486 1.618 1.00 40.45 C ATOM 580 CG ASP A 103 13.256 -6.671 2.271 1.00 21.12 C ATOM 581 OD1 ASP A 103 13.231 -6.522 3.509 1.00 31.41 O ATOM 582 OD2 ASP A 103 14.178 -6.192 1.563 1.00 13.51 O ATOM 0 H ASP A 103 10.062 -8.439 0.653 1.00 14.11 H new ATOM 0 HA ASP A 103 10.589 -6.597 2.737 1.00 5.13 H new ATOM 0 HB2 ASP A 103 12.096 -8.457 2.107 1.00 40.45 H new ATOM 0 HB3 ASP A 103 12.426 -7.672 0.576 1.00 40.45 H new ATOM 587 N VAL A 104 10.679 -5.506 -0.362 1.00 11.42 N ATOM 588 CA VAL A 104 10.707 -4.296 -1.172 1.00 65.41 C ATOM 589 C VAL A 104 9.499 -3.458 -0.821 1.00 54.11 C ATOM 590 O VAL A 104 9.580 -2.247 -0.713 1.00 13.20 O ATOM 591 CB VAL A 104 10.713 -4.610 -2.699 1.00 13.43 C ATOM 592 CG1 VAL A 104 10.607 -3.336 -3.524 1.00 33.45 C ATOM 593 CG2 VAL A 104 11.979 -5.342 -3.078 1.00 23.12 C ATOM 0 H VAL A 104 10.468 -6.359 -0.881 1.00 11.42 H new ATOM 0 HA VAL A 104 11.628 -3.755 -0.956 1.00 65.41 H new ATOM 0 HB VAL A 104 9.847 -5.238 -2.910 1.00 13.43 H new ATOM 0 HG11 VAL A 104 10.614 -3.588 -4.585 1.00 33.45 H new ATOM 0 HG12 VAL A 104 9.678 -2.820 -3.279 1.00 33.45 H new ATOM 0 HG13 VAL A 104 11.453 -2.686 -3.300 1.00 33.45 H new ATOM 0 HG21 VAL A 104 11.970 -5.555 -4.147 1.00 23.12 H new ATOM 0 HG22 VAL A 104 12.843 -4.722 -2.839 1.00 23.12 H new ATOM 0 HG23 VAL A 104 12.039 -6.278 -2.522 1.00 23.12 H new ATOM 603 N ILE A 105 8.389 -4.136 -0.605 1.00 32.22 N ATOM 604 CA ILE A 105 7.153 -3.485 -0.197 1.00 54.53 C ATOM 605 C ILE A 105 7.338 -2.833 1.183 1.00 20.11 C ATOM 606 O ILE A 105 6.904 -1.699 1.422 1.00 21.23 O ATOM 607 CB ILE A 105 5.987 -4.506 -0.145 1.00 24.33 C ATOM 608 CG1 ILE A 105 5.814 -5.161 -1.523 1.00 52.30 C ATOM 609 CG2 ILE A 105 4.691 -3.828 0.300 1.00 0.23 C ATOM 610 CD1 ILE A 105 4.783 -6.267 -1.578 1.00 22.25 C ATOM 0 H ILE A 105 8.315 -5.148 -0.706 1.00 32.22 H new ATOM 0 HA ILE A 105 6.908 -2.717 -0.930 1.00 54.53 H new ATOM 0 HB ILE A 105 6.225 -5.278 0.587 1.00 24.33 H new ATOM 0 HG12 ILE A 105 5.538 -4.391 -2.243 1.00 52.30 H new ATOM 0 HG13 ILE A 105 6.776 -5.564 -1.841 1.00 52.30 H new ATOM 0 HG21 ILE A 105 3.887 -4.563 0.329 1.00 0.23 H new ATOM 0 HG22 ILE A 105 4.827 -3.399 1.293 1.00 0.23 H new ATOM 0 HG23 ILE A 105 4.434 -3.037 -0.404 1.00 0.23 H new ATOM 0 HD11 ILE A 105 4.733 -6.667 -2.591 1.00 22.25 H new ATOM 0 HD12 ILE A 105 5.065 -7.062 -0.887 1.00 22.25 H new ATOM 0 HD13 ILE A 105 3.808 -5.870 -1.296 1.00 22.25 H new ATOM 622 N ASP A 106 8.034 -3.537 2.055 1.00 24.01 N ATOM 623 CA ASP A 106 8.315 -3.063 3.403 1.00 0.40 C ATOM 624 C ASP A 106 9.200 -1.848 3.335 1.00 63.13 C ATOM 625 O ASP A 106 8.921 -0.825 3.966 1.00 21.34 O ATOM 626 CB ASP A 106 9.002 -4.151 4.234 1.00 65.40 C ATOM 627 CG ASP A 106 9.279 -3.710 5.652 1.00 61.54 C ATOM 628 OD1 ASP A 106 8.344 -3.761 6.488 1.00 4.33 O ATOM 629 OD2 ASP A 106 10.424 -3.317 5.959 1.00 62.12 O ATOM 0 H ASP A 106 8.423 -4.457 1.851 1.00 24.01 H new ATOM 0 HA ASP A 106 7.370 -2.807 3.883 1.00 0.40 H new ATOM 0 HB2 ASP A 106 8.374 -5.042 4.250 1.00 65.40 H new ATOM 0 HB3 ASP A 106 9.940 -4.431 3.755 1.00 65.40 H new ATOM 634 N ALA A 107 10.244 -1.962 2.538 1.00 64.13 N ATOM 635 CA ALA A 107 11.189 -0.890 2.314 1.00 4.33 C ATOM 636 C ALA A 107 10.498 0.321 1.696 1.00 34.44 C ATOM 637 O ALA A 107 10.771 1.453 2.075 1.00 31.02 O ATOM 638 CB ALA A 107 12.310 -1.375 1.422 1.00 65.31 C ATOM 0 H ALA A 107 10.461 -2.814 2.021 1.00 64.13 H new ATOM 0 HA ALA A 107 11.606 -0.584 3.274 1.00 4.33 H new ATOM 0 HB1 ALA A 107 13.019 -0.564 1.256 1.00 65.31 H new ATOM 0 HB2 ALA A 107 12.820 -2.211 1.901 1.00 65.31 H new ATOM 0 HB3 ALA A 107 11.900 -1.700 0.466 1.00 65.31 H new ATOM 644 N TYR A 108 9.590 0.064 0.765 1.00 11.33 N ATOM 645 CA TYR A 108 8.803 1.101 0.116 1.00 33.34 C ATOM 646 C TYR A 108 7.996 1.860 1.144 1.00 41.11 C ATOM 647 O TYR A 108 8.101 3.067 1.240 1.00 41.12 O ATOM 648 CB TYR A 108 7.872 0.485 -0.942 1.00 5.21 C ATOM 649 CG TYR A 108 6.974 1.473 -1.673 1.00 2.41 C ATOM 650 CD1 TYR A 108 5.632 1.610 -1.342 1.00 22.52 C ATOM 651 CD2 TYR A 108 7.466 2.249 -2.697 1.00 54.15 C ATOM 652 CE1 TYR A 108 4.817 2.496 -2.018 1.00 21.12 C ATOM 653 CE2 TYR A 108 6.666 3.136 -3.378 1.00 45.45 C ATOM 654 CZ TYR A 108 5.342 3.257 -3.040 1.00 12.10 C ATOM 655 OH TYR A 108 4.541 4.153 -3.719 1.00 74.53 O ATOM 0 H TYR A 108 9.378 -0.878 0.437 1.00 11.33 H new ATOM 0 HA TYR A 108 9.481 1.794 -0.381 1.00 33.34 H new ATOM 0 HB2 TYR A 108 8.482 -0.039 -1.678 1.00 5.21 H new ATOM 0 HB3 TYR A 108 7.244 -0.263 -0.458 1.00 5.21 H new ATOM 0 HD1 TYR A 108 5.219 1.013 -0.542 1.00 22.52 H new ATOM 0 HD2 TYR A 108 8.506 2.159 -2.973 1.00 54.15 H new ATOM 0 HE1 TYR A 108 3.776 2.592 -1.748 1.00 21.12 H new ATOM 0 HE2 TYR A 108 7.079 3.735 -4.176 1.00 45.45 H new ATOM 0 HH TYR A 108 5.070 4.608 -4.408 1.00 74.53 H new ATOM 665 N HIS A 109 7.234 1.142 1.948 1.00 71.53 N ATOM 666 CA HIS A 109 6.399 1.773 2.964 1.00 14.44 C ATOM 667 C HIS A 109 7.204 2.322 4.130 1.00 30.53 C ATOM 668 O HIS A 109 6.687 3.069 4.967 1.00 72.03 O ATOM 669 CB HIS A 109 5.270 0.862 3.432 1.00 63.14 C ATOM 670 CG HIS A 109 4.182 0.729 2.425 1.00 24.40 C ATOM 671 ND1 HIS A 109 4.087 -0.071 1.345 1.00 3.04 N flip ATOM 672 CD2 HIS A 109 3.033 1.483 2.443 1.00 54.42 C flip ATOM 673 CE1 HIS A 109 2.881 0.190 0.696 1.00 23.54 C flip ATOM 674 NE2 HIS A 109 2.288 1.133 1.406 1.00 63.21 N flip ATOM 0 H HIS A 109 7.173 0.124 1.921 1.00 71.53 H new ATOM 0 HA HIS A 109 5.935 2.632 2.479 1.00 14.44 H new ATOM 0 HB2 HIS A 109 5.675 -0.125 3.656 1.00 63.14 H new ATOM 0 HB3 HIS A 109 4.854 1.254 4.360 1.00 63.14 H new ATOM 0 HD1 HIS A 109 4.783 -0.756 1.050 1.00 3.04 H new ATOM 0 HD2 HIS A 109 2.781 2.233 3.178 1.00 54.42 H new ATOM 0 HE1 HIS A 109 2.509 -0.281 -0.202 1.00 23.54 H new ATOM 682 N ALA A 110 8.446 1.925 4.217 1.00 72.24 N ATOM 683 CA ALA A 110 9.342 2.499 5.177 1.00 11.23 C ATOM 684 C ALA A 110 9.822 3.839 4.653 1.00 5.02 C ATOM 685 O ALA A 110 9.708 4.866 5.331 1.00 53.21 O ATOM 686 CB ALA A 110 10.517 1.578 5.429 1.00 4.32 C ATOM 0 H ALA A 110 8.859 1.201 3.629 1.00 72.24 H new ATOM 0 HA ALA A 110 8.821 2.639 6.124 1.00 11.23 H new ATOM 0 HB1 ALA A 110 11.185 2.032 6.161 1.00 4.32 H new ATOM 0 HB2 ALA A 110 10.156 0.623 5.811 1.00 4.32 H new ATOM 0 HB3 ALA A 110 11.057 1.414 4.497 1.00 4.32 H new ATOM 692 N ALA A 111 10.290 3.828 3.421 1.00 34.30 N ATOM 693 CA ALA A 111 10.819 5.005 2.772 1.00 51.23 C ATOM 694 C ALA A 111 9.742 6.051 2.526 1.00 53.43 C ATOM 695 O ALA A 111 9.918 7.217 2.886 1.00 2.33 O ATOM 696 CB ALA A 111 11.498 4.628 1.472 1.00 11.10 C ATOM 0 H ALA A 111 10.313 2.991 2.838 1.00 34.30 H new ATOM 0 HA ALA A 111 11.555 5.448 3.443 1.00 51.23 H new ATOM 0 HB1 ALA A 111 11.892 5.525 0.994 1.00 11.10 H new ATOM 0 HB2 ALA A 111 12.316 3.937 1.676 1.00 11.10 H new ATOM 0 HB3 ALA A 111 10.776 4.151 0.809 1.00 11.10 H new ATOM 702 N THR A 112 8.637 5.644 1.947 1.00 40.53 N ATOM 703 CA THR A 112 7.596 6.562 1.644 1.00 74.34 C ATOM 704 C THR A 112 6.377 6.321 2.582 1.00 62.40 C ATOM 705 O THR A 112 6.228 7.095 3.550 1.00 74.23 O ATOM 706 CB THR A 112 7.248 6.596 0.094 1.00 11.45 C ATOM 707 OG1 THR A 112 6.408 7.719 -0.232 1.00 52.14 O ATOM 708 CG2 THR A 112 6.579 5.320 -0.398 1.00 64.22 C ATOM 709 OXT THR A 112 5.611 5.344 2.418 1.00 36.22 O ATOM 0 H THR A 112 8.448 4.678 1.681 1.00 40.53 H new ATOM 0 HA THR A 112 7.945 7.574 1.851 1.00 74.34 H new ATOM 0 HB THR A 112 8.207 6.691 -0.414 1.00 11.45 H new ATOM 0 HG1 THR A 112 6.213 7.714 -1.192 1.00 52.14 H new ATOM 0 HG21 THR A 112 6.368 5.408 -1.464 1.00 64.22 H new ATOM 0 HG22 THR A 112 7.243 4.472 -0.228 1.00 64.22 H new ATOM 0 HG23 THR A 112 5.647 5.165 0.145 1.00 64.22 H new