USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 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= 0.937 K(o=0.94,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.361 K(o=-0.36,f=-0.9) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.223 X(o=-0.22,f=0) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.934 -1.415 -9.425 1.00 0.24 N ATOM 225 CA ALA A 81 3.816 -0.749 -10.361 1.00 42.41 C ATOM 226 C ALA A 81 4.620 0.304 -9.631 1.00 64.03 C ATOM 227 O ALA A 81 5.828 0.352 -9.750 1.00 42.14 O ATOM 228 CB ALA A 81 3.031 -0.134 -11.506 1.00 31.41 C ATOM 0 HA ALA A 81 4.497 -1.484 -10.790 1.00 42.41 H new ATOM 0 HB1 ALA A 81 3.717 0.360 -12.194 1.00 31.41 H new ATOM 0 HB2 ALA A 81 2.487 -0.916 -12.035 1.00 31.41 H new ATOM 0 HB3 ALA A 81 2.325 0.597 -11.112 1.00 31.41 H new ATOM 234 N ALA A 82 3.940 1.085 -8.805 1.00 63.14 N ATOM 235 CA ALA A 82 4.586 2.139 -8.023 1.00 51.24 C ATOM 236 C ALA A 82 5.714 1.570 -7.139 1.00 33.32 C ATOM 237 O ALA A 82 6.829 2.117 -7.091 1.00 15.50 O ATOM 238 CB ALA A 82 3.555 2.873 -7.181 1.00 2.42 C ATOM 0 H ALA A 82 2.934 1.011 -8.656 1.00 63.14 H new ATOM 0 HA ALA A 82 5.040 2.848 -8.716 1.00 51.24 H new ATOM 0 HB1 ALA A 82 4.047 3.655 -6.603 1.00 2.42 H new ATOM 0 HB2 ALA A 82 2.805 3.321 -7.833 1.00 2.42 H new ATOM 0 HB3 ALA A 82 3.072 2.170 -6.502 1.00 2.42 H new ATOM 244 N ILE A 83 5.435 0.452 -6.482 1.00 13.52 N ATOM 245 CA ILE A 83 6.417 -0.205 -5.640 1.00 5.13 C ATOM 246 C ILE A 83 7.578 -0.741 -6.489 1.00 13.14 C ATOM 247 O ILE A 83 8.732 -0.625 -6.103 1.00 74.42 O ATOM 248 CB ILE A 83 5.789 -1.359 -4.792 1.00 12.21 C ATOM 249 CG1 ILE A 83 4.655 -0.817 -3.907 1.00 4.21 C ATOM 250 CG2 ILE A 83 6.852 -2.036 -3.922 1.00 31.22 C ATOM 251 CD1 ILE A 83 3.929 -1.875 -3.096 1.00 64.11 C ATOM 0 H ILE A 83 4.531 -0.018 -6.519 1.00 13.52 H new ATOM 0 HA ILE A 83 6.797 0.543 -4.943 1.00 5.13 H new ATOM 0 HB ILE A 83 5.380 -2.100 -5.479 1.00 12.21 H new ATOM 0 HG12 ILE A 83 5.067 -0.074 -3.225 1.00 4.21 H new ATOM 0 HG13 ILE A 83 3.932 -0.302 -4.540 1.00 4.21 H new ATOM 0 HG21 ILE A 83 6.392 -2.835 -3.341 1.00 31.22 H new ATOM 0 HG22 ILE A 83 7.632 -2.453 -4.559 1.00 31.22 H new ATOM 0 HG23 ILE A 83 7.290 -1.302 -3.246 1.00 31.22 H new ATOM 0 HD11 ILE A 83 3.146 -1.404 -2.502 1.00 64.11 H new ATOM 0 HD12 ILE A 83 3.483 -2.607 -3.769 1.00 64.11 H new ATOM 0 HD13 ILE A 83 4.636 -2.375 -2.434 1.00 64.11 H new ATOM 263 N ARG A 84 7.267 -1.285 -7.660 1.00 51.52 N ATOM 264 CA ARG A 84 8.288 -1.827 -8.543 1.00 14.32 C ATOM 265 C ARG A 84 9.171 -0.734 -9.114 1.00 23.32 C ATOM 266 O ARG A 84 10.390 -0.900 -9.204 1.00 31.35 O ATOM 267 CB ARG A 84 7.687 -2.646 -9.662 1.00 74.24 C ATOM 268 CG ARG A 84 6.958 -3.889 -9.198 1.00 71.41 C ATOM 269 CD ARG A 84 6.420 -4.704 -10.361 1.00 13.43 C ATOM 270 NE ARG A 84 5.571 -3.914 -11.267 1.00 73.23 N ATOM 271 CZ ARG A 84 5.959 -3.434 -12.462 1.00 42.12 C ATOM 272 NH1 ARG A 84 7.217 -3.611 -12.889 1.00 31.02 N ATOM 273 NH2 ARG A 84 5.091 -2.783 -13.222 1.00 22.54 N ATOM 0 H ARG A 84 6.315 -1.362 -8.018 1.00 51.52 H new ATOM 0 HA ARG A 84 8.906 -2.486 -7.934 1.00 14.32 H new ATOM 0 HB2 ARG A 84 6.994 -2.020 -10.224 1.00 74.24 H new ATOM 0 HB3 ARG A 84 8.480 -2.939 -10.350 1.00 74.24 H new ATOM 0 HG2 ARG A 84 7.634 -4.506 -8.606 1.00 71.41 H new ATOM 0 HG3 ARG A 84 6.134 -3.603 -8.545 1.00 71.41 H new ATOM 0 HD2 ARG A 84 7.255 -5.120 -10.924 1.00 13.43 H new ATOM 0 HD3 ARG A 84 5.846 -5.546 -9.974 1.00 13.43 H new ATOM 0 HE ARG A 84 4.617 -3.716 -10.966 1.00 73.23 H new ATOM 0 HH11 ARG A 84 7.887 -4.113 -12.307 1.00 31.02 H new ATOM 0 HH12 ARG A 84 7.504 -3.244 -13.796 1.00 31.02 H new ATOM 0 HH21 ARG A 84 4.133 -2.647 -12.900 1.00 22.54 H new ATOM 0 HH22 ARG A 84 5.381 -2.417 -14.129 1.00 22.54 H new ATOM 287 N GLU A 85 8.576 0.367 -9.513 1.00 71.12 N ATOM 288 CA GLU A 85 9.327 1.502 -9.971 1.00 22.41 C ATOM 289 C GLU A 85 10.232 2.048 -8.882 1.00 43.50 C ATOM 290 O GLU A 85 11.397 2.366 -9.151 1.00 60.32 O ATOM 291 CB GLU A 85 8.433 2.589 -10.547 1.00 31.23 C ATOM 292 CG GLU A 85 8.069 2.399 -12.015 1.00 11.53 C ATOM 293 CD GLU A 85 7.302 1.145 -12.337 1.00 14.04 C ATOM 294 OE1 GLU A 85 7.919 0.070 -12.435 1.00 53.41 O ATOM 295 OE2 GLU A 85 6.081 1.235 -12.578 1.00 10.14 O ATOM 0 H GLU A 85 7.564 0.496 -9.527 1.00 71.12 H new ATOM 0 HA GLU A 85 9.963 1.151 -10.784 1.00 22.41 H new ATOM 0 HB2 GLU A 85 7.515 2.634 -9.961 1.00 31.23 H new ATOM 0 HB3 GLU A 85 8.932 3.551 -10.432 1.00 31.23 H new ATOM 0 HG2 GLU A 85 7.480 3.257 -12.339 1.00 11.53 H new ATOM 0 HG3 GLU A 85 8.987 2.403 -12.602 1.00 11.53 H new ATOM 302 N TRP A 86 9.728 2.112 -7.652 1.00 64.45 N ATOM 303 CA TRP A 86 10.518 2.557 -6.525 1.00 71.31 C ATOM 304 C TRP A 86 11.655 1.567 -6.288 1.00 0.54 C ATOM 305 O TRP A 86 12.807 1.957 -6.013 1.00 0.05 O ATOM 306 CB TRP A 86 9.624 2.669 -5.280 1.00 72.41 C ATOM 307 CG TRP A 86 10.354 2.994 -4.007 1.00 75.13 C ATOM 308 CD1 TRP A 86 10.550 4.221 -3.459 1.00 62.22 C ATOM 309 CD2 TRP A 86 10.973 2.053 -3.123 1.00 44.12 C ATOM 310 NE1 TRP A 86 11.268 4.100 -2.295 1.00 41.44 N ATOM 311 CE2 TRP A 86 11.538 2.777 -2.070 1.00 51.11 C ATOM 312 CE3 TRP A 86 11.102 0.664 -3.138 1.00 64.42 C ATOM 313 CZ2 TRP A 86 12.231 2.161 -1.038 1.00 64.51 C ATOM 314 CZ3 TRP A 86 11.787 0.051 -2.115 1.00 31.15 C ATOM 315 CH2 TRP A 86 12.345 0.801 -1.076 1.00 2.12 C ATOM 0 H TRP A 86 8.768 1.858 -7.418 1.00 64.45 H new ATOM 0 HA TRP A 86 10.944 3.539 -6.732 1.00 71.31 H new ATOM 0 HB2 TRP A 86 8.872 3.438 -5.458 1.00 72.41 H new ATOM 0 HB3 TRP A 86 9.091 1.727 -5.147 1.00 72.41 H new ATOM 0 HD1 TRP A 86 10.195 5.152 -3.876 1.00 62.22 H new ATOM 0 HE1 TRP A 86 11.555 4.873 -1.694 1.00 41.44 H new ATOM 0 HE3 TRP A 86 10.672 0.081 -3.939 1.00 64.42 H new ATOM 0 HZ2 TRP A 86 12.665 2.737 -0.234 1.00 64.51 H new ATOM 0 HZ3 TRP A 86 11.895 -1.024 -2.115 1.00 31.15 H new ATOM 0 HH2 TRP A 86 12.878 0.294 -0.286 1.00 2.12 H new ATOM 326 N ALA A 87 11.322 0.294 -6.403 1.00 45.11 N ATOM 327 CA ALA A 87 12.265 -0.789 -6.255 1.00 51.51 C ATOM 328 C ALA A 87 13.405 -0.615 -7.229 1.00 1.30 C ATOM 329 O ALA A 87 14.561 -0.580 -6.838 1.00 0.04 O ATOM 330 CB ALA A 87 11.567 -2.114 -6.490 1.00 23.43 C ATOM 0 H ALA A 87 10.372 -0.017 -6.605 1.00 45.11 H new ATOM 0 HA ALA A 87 12.667 -0.779 -5.242 1.00 51.51 H new ATOM 0 HB1 ALA A 87 12.283 -2.928 -6.377 1.00 23.43 H new ATOM 0 HB2 ALA A 87 10.763 -2.235 -5.764 1.00 23.43 H new ATOM 0 HB3 ALA A 87 11.152 -2.133 -7.498 1.00 23.43 H new ATOM 336 N ARG A 88 13.062 -0.421 -8.477 1.00 33.43 N ATOM 337 CA ARG A 88 14.034 -0.250 -9.538 1.00 60.33 C ATOM 338 C ARG A 88 14.844 1.028 -9.383 1.00 72.34 C ATOM 339 O ARG A 88 16.014 1.067 -9.748 1.00 72.25 O ATOM 340 CB ARG A 88 13.382 -0.370 -10.895 1.00 11.34 C ATOM 341 CG ARG A 88 12.870 -1.777 -11.124 1.00 62.52 C ATOM 342 CD ARG A 88 12.411 -1.986 -12.525 1.00 1.12 C ATOM 343 NE ARG A 88 11.178 -1.258 -12.860 1.00 31.44 N ATOM 344 CZ ARG A 88 10.796 -0.971 -14.113 1.00 23.51 C ATOM 345 NH1 ARG A 88 11.639 -1.167 -15.134 1.00 13.13 N ATOM 346 NH2 ARG A 88 9.598 -0.474 -14.343 1.00 74.04 N ATOM 0 H ARG A 88 12.093 -0.376 -8.793 1.00 33.43 H new ATOM 0 HA ARG A 88 14.755 -1.063 -9.457 1.00 60.33 H new ATOM 0 HB2 ARG A 88 12.557 0.339 -10.971 1.00 11.34 H new ATOM 0 HB3 ARG A 88 14.100 -0.108 -11.673 1.00 11.34 H new ATOM 0 HG2 ARG A 88 13.659 -2.492 -10.891 1.00 62.52 H new ATOM 0 HG3 ARG A 88 12.046 -1.978 -10.439 1.00 62.52 H new ATOM 0 HD2 ARG A 88 13.202 -1.675 -13.207 1.00 1.12 H new ATOM 0 HD3 ARG A 88 12.249 -3.051 -12.689 1.00 1.12 H new ATOM 0 HE ARG A 88 10.578 -0.953 -12.094 1.00 31.44 H new ATOM 0 HH11 ARG A 88 12.574 -1.535 -14.960 1.00 13.13 H new ATOM 0 HH12 ARG A 88 11.346 -0.948 -16.086 1.00 13.13 H new ATOM 0 HH21 ARG A 88 8.958 -0.306 -13.567 1.00 74.04 H new ATOM 0 HH22 ARG A 88 9.311 -0.257 -15.297 1.00 74.04 H new ATOM 360 N ARG A 89 14.226 2.057 -8.796 1.00 50.24 N ATOM 361 CA ARG A 89 14.928 3.300 -8.442 1.00 52.30 C ATOM 362 C ARG A 89 16.029 2.984 -7.437 1.00 42.21 C ATOM 363 O ARG A 89 17.165 3.427 -7.569 1.00 24.25 O ATOM 364 CB ARG A 89 13.966 4.292 -7.759 1.00 50.23 C ATOM 365 CG ARG A 89 12.995 5.057 -8.643 1.00 42.21 C ATOM 366 CD ARG A 89 13.693 6.155 -9.422 1.00 14.21 C ATOM 367 NE ARG A 89 12.729 7.087 -10.020 1.00 44.23 N ATOM 368 CZ ARG A 89 12.370 8.272 -9.471 1.00 35.11 C ATOM 369 NH1 ARG A 89 12.882 8.656 -8.296 1.00 22.34 N ATOM 370 NH2 ARG A 89 11.506 9.059 -10.095 1.00 11.13 N ATOM 0 H ARG A 89 13.235 2.056 -8.554 1.00 50.24 H new ATOM 0 HA ARG A 89 15.330 3.734 -9.357 1.00 52.30 H new ATOM 0 HB2 ARG A 89 13.384 3.740 -7.021 1.00 50.23 H new ATOM 0 HB3 ARG A 89 14.567 5.019 -7.213 1.00 50.23 H new ATOM 0 HG2 ARG A 89 12.514 4.368 -9.337 1.00 42.21 H new ATOM 0 HG3 ARG A 89 12.207 5.492 -8.028 1.00 42.21 H new ATOM 0 HD2 ARG A 89 14.366 6.701 -8.760 1.00 14.21 H new ATOM 0 HD3 ARG A 89 14.307 5.712 -10.206 1.00 14.21 H new ATOM 0 HE ARG A 89 12.301 6.825 -10.908 1.00 44.23 H new ATOM 0 HH11 ARG A 89 13.547 8.055 -7.809 1.00 22.34 H new ATOM 0 HH12 ARG A 89 12.608 9.550 -7.888 1.00 22.34 H new ATOM 0 HH21 ARG A 89 11.110 8.773 -10.990 1.00 11.13 H new ATOM 0 HH22 ARG A 89 11.237 9.951 -9.680 1.00 11.13 H new ATOM 384 N ASN A 90 15.675 2.174 -6.462 1.00 54.04 N ATOM 385 CA ASN A 90 16.551 1.852 -5.344 1.00 64.13 C ATOM 386 C ASN A 90 17.436 0.635 -5.573 1.00 54.11 C ATOM 387 O ASN A 90 18.280 0.327 -4.734 1.00 4.11 O ATOM 388 CB ASN A 90 15.744 1.699 -4.060 1.00 40.41 C ATOM 389 CG ASN A 90 15.256 3.028 -3.528 1.00 53.53 C ATOM 390 OD1 ASN A 90 15.945 3.696 -2.748 1.00 23.32 O ATOM 391 ND2 ASN A 90 14.093 3.435 -3.941 1.00 63.54 N ATOM 0 H ASN A 90 14.765 1.715 -6.418 1.00 54.04 H new ATOM 0 HA ASN A 90 17.234 2.696 -5.250 1.00 64.13 H new ATOM 0 HB2 ASN A 90 14.889 1.048 -4.246 1.00 40.41 H new ATOM 0 HB3 ASN A 90 16.358 1.210 -3.303 1.00 40.41 H new ATOM 0 HD21 ASN A 90 13.723 4.330 -3.622 1.00 63.54 H new ATOM 0 HD22 ASN A 90 13.550 2.859 -4.585 1.00 63.54 H new ATOM 398 N GLY A 91 17.220 -0.078 -6.646 1.00 53.50 N ATOM 399 CA GLY A 91 18.096 -1.191 -6.985 1.00 73.31 C ATOM 400 C GLY A 91 17.510 -2.552 -6.651 1.00 43.32 C ATOM 401 O GLY A 91 18.161 -3.577 -6.818 1.00 41.42 O ATOM 0 H GLY A 91 16.455 0.082 -7.301 1.00 53.50 H new ATOM 0 HA2 GLY A 91 18.321 -1.154 -8.051 1.00 73.31 H new ATOM 0 HA3 GLY A 91 19.041 -1.072 -6.456 1.00 73.31 H new ATOM 405 N HIS A 92 16.292 -2.575 -6.196 1.00 45.22 N ATOM 406 CA HIS A 92 15.630 -3.814 -5.882 1.00 63.51 C ATOM 407 C HIS A 92 15.091 -4.385 -7.176 1.00 5.40 C ATOM 408 O HIS A 92 14.282 -3.748 -7.856 1.00 12.55 O ATOM 409 CB HIS A 92 14.479 -3.599 -4.885 1.00 35.21 C ATOM 410 CG HIS A 92 14.879 -3.071 -3.544 1.00 12.05 C ATOM 411 ND1 HIS A 92 15.037 -3.848 -2.415 1.00 61.22 N ATOM 412 CD2 HIS A 92 15.123 -1.805 -3.159 1.00 30.15 C ATOM 413 CE1 HIS A 92 15.368 -3.048 -1.405 1.00 24.54 C ATOM 414 NE2 HIS A 92 15.437 -1.784 -1.805 1.00 11.32 N ATOM 0 H HIS A 92 15.728 -1.741 -6.031 1.00 45.22 H new ATOM 0 HA HIS A 92 16.338 -4.499 -5.415 1.00 63.51 H new ATOM 0 HB2 HIS A 92 13.761 -2.909 -5.329 1.00 35.21 H new ATOM 0 HB3 HIS A 92 13.962 -4.548 -4.743 1.00 35.21 H new ATOM 0 HD2 HIS A 92 15.081 -0.939 -3.803 1.00 30.15 H new ATOM 0 HE1 HIS A 92 15.555 -3.382 -0.395 1.00 24.54 H new ATOM 0 HE2 HIS A 92 15.671 -0.969 -1.238 1.00 11.32 H new ATOM 532 N ILE A 100 5.615 -9.015 -5.677 1.00 22.03 N ATOM 533 CA ILE A 100 6.626 -8.129 -5.156 1.00 63.30 C ATOM 534 C ILE A 100 7.112 -8.647 -3.805 1.00 41.30 C ATOM 535 O ILE A 100 6.290 -9.038 -2.960 1.00 21.12 O ATOM 536 CB ILE A 100 6.074 -6.692 -4.992 1.00 12.10 C ATOM 537 CG1 ILE A 100 5.508 -6.191 -6.322 1.00 71.04 C ATOM 538 CG2 ILE A 100 7.164 -5.742 -4.484 1.00 51.11 C ATOM 539 CD1 ILE A 100 4.901 -4.820 -6.242 1.00 20.32 C ATOM 0 HA ILE A 100 7.456 -8.100 -5.862 1.00 63.30 H new ATOM 0 HB ILE A 100 5.273 -6.714 -4.253 1.00 12.10 H new ATOM 0 HG12 ILE A 100 6.305 -6.183 -7.066 1.00 71.04 H new ATOM 0 HG13 ILE A 100 4.752 -6.893 -6.673 1.00 71.04 H new ATOM 0 HG21 ILE A 100 6.751 -4.739 -4.377 1.00 51.11 H new ATOM 0 HG22 ILE A 100 7.528 -6.090 -3.517 1.00 51.11 H new ATOM 0 HG23 ILE A 100 7.989 -5.721 -5.196 1.00 51.11 H new ATOM 0 HD11 ILE A 100 4.521 -4.532 -7.222 1.00 20.32 H new ATOM 0 HD12 ILE A 100 4.082 -4.826 -5.523 1.00 20.32 H new ATOM 0 HD13 ILE A 100 5.659 -4.105 -5.922 1.00 20.32 H new ATOM 551 N PRO A 101 8.437 -8.730 -3.599 1.00 32.14 N ATOM 552 CA PRO A 101 9.007 -9.127 -2.317 1.00 2.55 C ATOM 553 C PRO A 101 8.525 -8.220 -1.187 1.00 54.20 C ATOM 554 O PRO A 101 8.581 -6.979 -1.300 1.00 45.21 O ATOM 555 CB PRO A 101 10.512 -8.953 -2.515 1.00 15.25 C ATOM 556 CG PRO A 101 10.722 -9.048 -3.978 1.00 74.02 C ATOM 557 CD PRO A 101 9.482 -8.496 -4.615 1.00 33.33 C ATOM 0 HA PRO A 101 8.719 -10.141 -2.039 1.00 2.55 H new ATOM 0 HB2 PRO A 101 10.852 -7.992 -2.130 1.00 15.25 H new ATOM 0 HB3 PRO A 101 11.071 -9.724 -1.986 1.00 15.25 H new ATOM 0 HG2 PRO A 101 11.602 -8.481 -4.283 1.00 74.02 H new ATOM 0 HG3 PRO A 101 10.888 -10.082 -4.281 1.00 74.02 H new ATOM 0 HD2 PRO A 101 9.587 -7.436 -4.845 1.00 33.33 H new ATOM 0 HD3 PRO A 101 9.252 -9.004 -5.551 1.00 33.33 H new ATOM 565 N ALA A 102 8.083 -8.835 -0.096 1.00 12.31 N ATOM 566 CA ALA A 102 7.573 -8.125 1.069 1.00 71.13 C ATOM 567 C ALA A 102 8.632 -7.201 1.632 1.00 4.51 C ATOM 568 O ALA A 102 8.312 -6.155 2.172 1.00 44.52 O ATOM 569 CB ALA A 102 7.107 -9.110 2.124 1.00 64.02 C ATOM 0 H ALA A 102 8.069 -9.850 0.005 1.00 12.31 H new ATOM 0 HA ALA A 102 6.720 -7.520 0.762 1.00 71.13 H new ATOM 0 HB1 ALA A 102 6.729 -8.565 2.989 1.00 64.02 H new ATOM 0 HB2 ALA A 102 6.314 -9.735 1.713 1.00 64.02 H new ATOM 0 HB3 ALA A 102 7.943 -9.739 2.429 1.00 64.02 H new ATOM 575 N ASP A 103 9.901 -7.582 1.456 1.00 50.02 N ATOM 576 CA ASP A 103 11.030 -6.752 1.866 1.00 22.25 C ATOM 577 C ASP A 103 10.978 -5.427 1.138 1.00 43.11 C ATOM 578 O ASP A 103 11.153 -4.372 1.739 1.00 11.31 O ATOM 579 CB ASP A 103 12.388 -7.427 1.575 1.00 64.44 C ATOM 580 CG ASP A 103 12.685 -8.658 2.407 1.00 63.45 C ATOM 581 OD1 ASP A 103 13.051 -8.518 3.592 1.00 51.24 O ATOM 582 OD2 ASP A 103 12.613 -9.794 1.871 1.00 64.03 O ATOM 0 H ASP A 103 10.170 -8.468 1.028 1.00 50.02 H new ATOM 0 HA ASP A 103 10.949 -6.605 2.943 1.00 22.25 H new ATOM 0 HB2 ASP A 103 12.420 -7.703 0.521 1.00 64.44 H new ATOM 0 HB3 ASP A 103 13.181 -6.697 1.738 1.00 64.44 H new ATOM 587 N VAL A 104 10.652 -5.483 -0.149 1.00 62.32 N ATOM 588 CA VAL A 104 10.597 -4.295 -0.977 1.00 52.31 C ATOM 589 C VAL A 104 9.377 -3.482 -0.609 1.00 42.20 C ATOM 590 O VAL A 104 9.444 -2.273 -0.498 1.00 71.13 O ATOM 591 CB VAL A 104 10.550 -4.656 -2.487 1.00 4.10 C ATOM 592 CG1 VAL A 104 10.415 -3.412 -3.350 1.00 55.42 C ATOM 593 CG2 VAL A 104 11.793 -5.414 -2.884 1.00 11.23 C ATOM 0 H VAL A 104 10.421 -6.347 -0.639 1.00 62.32 H new ATOM 0 HA VAL A 104 11.501 -3.713 -0.799 1.00 52.31 H new ATOM 0 HB VAL A 104 9.674 -5.284 -2.649 1.00 4.10 H new ATOM 0 HG11 VAL A 104 10.385 -3.700 -4.401 1.00 55.42 H new ATOM 0 HG12 VAL A 104 9.495 -2.888 -3.091 1.00 55.42 H new ATOM 0 HG13 VAL A 104 11.268 -2.755 -3.178 1.00 55.42 H new ATOM 0 HG21 VAL A 104 11.746 -5.660 -3.945 1.00 11.23 H new ATOM 0 HG22 VAL A 104 12.672 -4.798 -2.693 1.00 11.23 H new ATOM 0 HG23 VAL A 104 11.861 -6.333 -2.301 1.00 11.23 H new ATOM 603 N ILE A 105 8.277 -4.172 -0.383 1.00 31.12 N ATOM 604 CA ILE A 105 7.019 -3.535 -0.010 1.00 44.34 C ATOM 605 C ILE A 105 7.170 -2.787 1.320 1.00 24.13 C ATOM 606 O ILE A 105 6.769 -1.617 1.450 1.00 15.52 O ATOM 607 CB ILE A 105 5.887 -4.581 0.114 1.00 22.01 C ATOM 608 CG1 ILE A 105 5.715 -5.326 -1.221 1.00 0.11 C ATOM 609 CG2 ILE A 105 4.581 -3.899 0.528 1.00 74.23 C ATOM 610 CD1 ILE A 105 4.745 -6.488 -1.183 1.00 32.23 C ATOM 0 H ILE A 105 8.225 -5.188 -0.451 1.00 31.12 H new ATOM 0 HA ILE A 105 6.759 -2.825 -0.795 1.00 44.34 H new ATOM 0 HB ILE A 105 6.152 -5.306 0.884 1.00 22.01 H new ATOM 0 HG12 ILE A 105 5.379 -4.615 -1.976 1.00 0.11 H new ATOM 0 HG13 ILE A 105 6.689 -5.695 -1.542 1.00 0.11 H new ATOM 0 HG21 ILE A 105 3.791 -4.646 0.612 1.00 74.23 H new ATOM 0 HG22 ILE A 105 4.717 -3.405 1.490 1.00 74.23 H new ATOM 0 HG23 ILE A 105 4.303 -3.160 -0.223 1.00 74.23 H new ATOM 0 HD11 ILE A 105 4.691 -6.949 -2.169 1.00 32.23 H new ATOM 0 HD12 ILE A 105 5.088 -7.224 -0.456 1.00 32.23 H new ATOM 0 HD13 ILE A 105 3.757 -6.128 -0.897 1.00 32.23 H new ATOM 622 N ASP A 106 7.799 -3.443 2.281 1.00 73.22 N ATOM 623 CA ASP A 106 7.983 -2.869 3.599 1.00 52.51 C ATOM 624 C ASP A 106 8.931 -1.694 3.518 1.00 22.21 C ATOM 625 O ASP A 106 8.661 -0.608 4.071 1.00 35.21 O ATOM 626 CB ASP A 106 8.503 -3.920 4.577 1.00 32.40 C ATOM 627 CG ASP A 106 8.682 -3.378 5.970 1.00 11.13 C ATOM 628 OD1 ASP A 106 7.672 -3.074 6.637 1.00 61.32 O ATOM 629 OD2 ASP A 106 9.830 -3.276 6.443 1.00 24.54 O ATOM 0 H ASP A 106 8.192 -4.378 2.170 1.00 73.22 H new ATOM 0 HA ASP A 106 7.020 -2.517 3.968 1.00 52.51 H new ATOM 0 HB2 ASP A 106 7.809 -4.760 4.605 1.00 32.40 H new ATOM 0 HB3 ASP A 106 9.456 -4.306 4.216 1.00 32.40 H new ATOM 634 N ALA A 107 10.014 -1.890 2.780 1.00 3.11 N ATOM 635 CA ALA A 107 10.990 -0.853 2.557 1.00 61.35 C ATOM 636 C ALA A 107 10.350 0.346 1.865 1.00 51.51 C ATOM 637 O ALA A 107 10.611 1.476 2.237 1.00 43.53 O ATOM 638 CB ALA A 107 12.143 -1.386 1.737 1.00 62.23 C ATOM 0 H ALA A 107 10.234 -2.775 2.323 1.00 3.11 H new ATOM 0 HA ALA A 107 11.374 -0.525 3.523 1.00 61.35 H new ATOM 0 HB1 ALA A 107 12.873 -0.592 1.576 1.00 62.23 H new ATOM 0 HB2 ALA A 107 12.616 -2.212 2.268 1.00 62.23 H new ATOM 0 HB3 ALA A 107 11.773 -1.739 0.775 1.00 62.23 H new ATOM 644 N TYR A 108 9.492 0.076 0.881 1.00 50.11 N ATOM 645 CA TYR A 108 8.752 1.102 0.152 1.00 54.43 C ATOM 646 C TYR A 108 7.932 1.938 1.109 1.00 74.31 C ATOM 647 O TYR A 108 8.115 3.155 1.193 1.00 3.33 O ATOM 648 CB TYR A 108 7.835 0.441 -0.906 1.00 60.20 C ATOM 649 CG TYR A 108 6.904 1.390 -1.656 1.00 31.32 C ATOM 650 CD1 TYR A 108 7.348 2.113 -2.739 1.00 24.11 C ATOM 651 CD2 TYR A 108 5.577 1.550 -1.270 1.00 44.23 C ATOM 652 CE1 TYR A 108 6.514 2.973 -3.422 1.00 72.35 C ATOM 653 CE2 TYR A 108 4.732 2.404 -1.947 1.00 31.12 C ATOM 654 CZ TYR A 108 5.210 3.117 -3.026 1.00 31.04 C ATOM 655 OH TYR A 108 4.379 3.988 -3.707 1.00 22.52 O ATOM 0 H TYR A 108 9.290 -0.873 0.565 1.00 50.11 H new ATOM 0 HA TYR A 108 9.462 1.755 -0.356 1.00 54.43 H new ATOM 0 HB2 TYR A 108 8.462 -0.074 -1.633 1.00 60.20 H new ATOM 0 HB3 TYR A 108 7.229 -0.319 -0.412 1.00 60.20 H new ATOM 0 HD1 TYR A 108 8.373 2.005 -3.062 1.00 24.11 H new ATOM 0 HD2 TYR A 108 5.201 0.994 -0.423 1.00 44.23 H new ATOM 0 HE1 TYR A 108 6.888 3.532 -4.267 1.00 72.35 H new ATOM 0 HE2 TYR A 108 3.704 2.513 -1.635 1.00 31.12 H new ATOM 0 HH TYR A 108 3.487 3.973 -3.302 1.00 22.52 H new ATOM 665 N HIS A 109 7.077 1.279 1.873 1.00 53.53 N ATOM 666 CA HIS A 109 6.186 1.972 2.781 1.00 55.31 C ATOM 667 C HIS A 109 6.910 2.632 3.953 1.00 72.34 C ATOM 668 O HIS A 109 6.346 3.492 4.639 1.00 13.43 O ATOM 669 CB HIS A 109 5.017 1.097 3.245 1.00 32.40 C ATOM 670 CG HIS A 109 3.987 0.879 2.172 1.00 10.42 C ATOM 671 ND1 HIS A 109 3.034 1.813 1.832 1.00 51.05 N ATOM 672 CD2 HIS A 109 3.788 -0.171 1.340 1.00 3.14 C ATOM 673 CE1 HIS A 109 2.309 1.326 0.830 1.00 43.04 C ATOM 674 NE2 HIS A 109 2.721 0.117 0.485 1.00 4.11 N ATOM 0 H HIS A 109 6.983 0.263 1.881 1.00 53.53 H new ATOM 0 HA HIS A 109 5.756 2.786 2.197 1.00 55.31 H new ATOM 0 HB2 HIS A 109 5.401 0.132 3.574 1.00 32.40 H new ATOM 0 HB3 HIS A 109 4.542 1.563 4.108 1.00 32.40 H new ATOM 0 HD2 HIS A 109 4.363 -1.085 1.338 1.00 3.14 H new ATOM 0 HE1 HIS A 109 1.490 1.849 0.359 1.00 43.04 H new ATOM 0 HE2 HIS A 109 2.340 -0.479 -0.250 1.00 4.11 H new ATOM 682 N ALA A 110 8.134 2.222 4.204 1.00 43.42 N ATOM 683 CA ALA A 110 8.942 2.859 5.229 1.00 62.23 C ATOM 684 C ALA A 110 9.747 4.037 4.663 1.00 50.34 C ATOM 685 O ALA A 110 9.942 5.053 5.338 1.00 21.22 O ATOM 686 CB ALA A 110 9.882 1.853 5.860 1.00 31.22 C ATOM 0 H ALA A 110 8.593 1.453 3.716 1.00 43.42 H new ATOM 0 HA ALA A 110 8.262 3.246 5.988 1.00 62.23 H new ATOM 0 HB1 ALA A 110 10.481 2.345 6.626 1.00 31.22 H new ATOM 0 HB2 ALA A 110 9.303 1.049 6.313 1.00 31.22 H new ATOM 0 HB3 ALA A 110 10.540 1.440 5.095 1.00 31.22 H new ATOM 692 N ALA A 111 10.201 3.907 3.436 1.00 20.15 N ATOM 693 CA ALA A 111 11.073 4.905 2.827 1.00 60.34 C ATOM 694 C ALA A 111 10.317 6.103 2.300 1.00 13.00 C ATOM 695 O ALA A 111 10.644 7.243 2.630 1.00 20.33 O ATOM 696 CB ALA A 111 11.906 4.288 1.721 1.00 1.41 C ATOM 0 H ALA A 111 9.982 3.116 2.831 1.00 20.15 H new ATOM 0 HA ALA A 111 11.731 5.263 3.619 1.00 60.34 H new ATOM 0 HB1 ALA A 111 12.549 5.051 1.281 1.00 1.41 H new ATOM 0 HB2 ALA A 111 12.521 3.488 2.132 1.00 1.41 H new ATOM 0 HB3 ALA A 111 11.248 3.881 0.953 1.00 1.41 H new ATOM 702 N THR A 112 9.310 5.863 1.516 1.00 11.12 N ATOM 703 CA THR A 112 8.616 6.936 0.894 1.00 70.44 C ATOM 704 C THR A 112 7.374 7.290 1.728 1.00 44.41 C ATOM 705 O THR A 112 7.282 8.437 2.226 1.00 24.13 O ATOM 706 CB THR A 112 8.310 6.632 -0.629 1.00 4.55 C ATOM 707 OG1 THR A 112 7.883 7.811 -1.330 1.00 52.20 O ATOM 708 CG2 THR A 112 7.276 5.524 -0.817 1.00 42.02 C ATOM 709 OXT THR A 112 6.543 6.405 1.993 1.00 37.59 O ATOM 0 H THR A 112 8.955 4.933 1.295 1.00 11.12 H new ATOM 0 HA THR A 112 9.250 7.822 0.872 1.00 70.44 H new ATOM 0 HB THR A 112 9.253 6.285 -1.053 1.00 4.55 H new ATOM 0 HG1 THR A 112 7.704 7.588 -2.267 1.00 52.20 H new ATOM 0 HG21 THR A 112 7.108 5.360 -1.881 1.00 42.02 H new ATOM 0 HG22 THR A 112 7.642 4.604 -0.362 1.00 42.02 H new ATOM 0 HG23 THR A 112 6.339 5.816 -0.342 1.00 42.02 H new