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= 1.22 K(o=1.2,f=-0.0057) USER MOD Single : A 92 HIS : no HD1:sc= -0.451 X(o=-0.45,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.0246 X(o=-0.025,f=-0.003) USER MOD Single : A 112 THR OG1 : rot 143:sc= 0.147 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.385 -0.209 -8.978 1.00 33.34 N ATOM 225 CA ALA A 81 3.190 0.490 -9.958 1.00 21.04 C ATOM 226 C ALA A 81 4.192 1.403 -9.263 1.00 2.14 C ATOM 227 O ALA A 81 5.370 1.452 -9.631 1.00 21.42 O ATOM 228 CB ALA A 81 2.303 1.291 -10.882 1.00 40.53 C ATOM 0 HA ALA A 81 3.740 -0.243 -10.549 1.00 21.04 H new ATOM 0 HB1 ALA A 81 2.918 1.813 -11.615 1.00 40.53 H new ATOM 0 HB2 ALA A 81 1.615 0.621 -11.397 1.00 40.53 H new ATOM 0 HB3 ALA A 81 1.735 2.018 -10.301 1.00 40.53 H new ATOM 234 N ALA A 82 3.720 2.088 -8.234 1.00 34.13 N ATOM 235 CA ALA A 82 4.538 2.990 -7.453 1.00 40.25 C ATOM 236 C ALA A 82 5.694 2.249 -6.782 1.00 1.21 C ATOM 237 O ALA A 82 6.854 2.686 -6.864 1.00 14.04 O ATOM 238 CB ALA A 82 3.693 3.726 -6.422 1.00 34.41 C ATOM 0 H ALA A 82 2.752 2.031 -7.918 1.00 34.13 H new ATOM 0 HA ALA A 82 4.967 3.727 -8.132 1.00 40.25 H new ATOM 0 HB1 ALA A 82 4.327 4.399 -5.845 1.00 34.41 H new ATOM 0 HB2 ALA A 82 2.920 4.302 -6.930 1.00 34.41 H new ATOM 0 HB3 ALA A 82 3.226 3.004 -5.752 1.00 34.41 H new ATOM 244 N ILE A 83 5.385 1.119 -6.156 1.00 51.31 N ATOM 245 CA ILE A 83 6.392 0.314 -5.475 1.00 3.44 C ATOM 246 C ILE A 83 7.406 -0.242 -6.478 1.00 43.12 C ATOM 247 O ILE A 83 8.604 -0.259 -6.208 1.00 64.52 O ATOM 248 CB ILE A 83 5.752 -0.847 -4.651 1.00 60.24 C ATOM 249 CG1 ILE A 83 4.765 -0.284 -3.619 1.00 44.42 C ATOM 250 CG2 ILE A 83 6.836 -1.664 -3.942 1.00 34.31 C ATOM 251 CD1 ILE A 83 4.002 -1.338 -2.841 1.00 74.10 C ATOM 0 H ILE A 83 4.440 0.738 -6.106 1.00 51.31 H new ATOM 0 HA ILE A 83 6.909 0.969 -4.774 1.00 3.44 H new ATOM 0 HB ILE A 83 5.215 -1.500 -5.338 1.00 60.24 H new ATOM 0 HG12 ILE A 83 5.312 0.344 -2.916 1.00 44.42 H new ATOM 0 HG13 ILE A 83 4.050 0.360 -4.132 1.00 44.42 H new ATOM 0 HG21 ILE A 83 6.371 -2.469 -3.373 1.00 34.31 H new ATOM 0 HG22 ILE A 83 7.514 -2.088 -4.682 1.00 34.31 H new ATOM 0 HG23 ILE A 83 7.395 -1.017 -3.266 1.00 34.31 H new ATOM 0 HD11 ILE A 83 3.328 -0.852 -2.135 1.00 74.10 H new ATOM 0 HD12 ILE A 83 3.423 -1.952 -3.531 1.00 74.10 H new ATOM 0 HD13 ILE A 83 4.705 -1.968 -2.297 1.00 74.10 H new ATOM 263 N ARG A 84 6.928 -0.640 -7.655 1.00 3.55 N ATOM 264 CA ARG A 84 7.801 -1.168 -8.693 1.00 20.41 C ATOM 265 C ARG A 84 8.751 -0.119 -9.193 1.00 1.31 C ATOM 266 O ARG A 84 9.941 -0.385 -9.357 1.00 21.45 O ATOM 267 CB ARG A 84 7.014 -1.756 -9.841 1.00 21.34 C ATOM 268 CG ARG A 84 6.343 -3.057 -9.494 1.00 64.55 C ATOM 269 CD ARG A 84 5.490 -3.552 -10.623 1.00 10.41 C ATOM 270 NE ARG A 84 6.259 -3.819 -11.843 1.00 61.53 N ATOM 271 CZ ARG A 84 5.717 -4.218 -13.003 1.00 15.21 C ATOM 272 NH1 ARG A 84 4.404 -4.413 -13.098 1.00 13.55 N ATOM 273 NH2 ARG A 84 6.492 -4.413 -14.062 1.00 32.41 N ATOM 0 H ARG A 84 5.941 -0.606 -7.911 1.00 3.55 H new ATOM 0 HA ARG A 84 8.383 -1.971 -8.240 1.00 20.41 H new ATOM 0 HB2 ARG A 84 6.258 -1.038 -10.160 1.00 21.34 H new ATOM 0 HB3 ARG A 84 7.682 -1.913 -10.688 1.00 21.34 H new ATOM 0 HG2 ARG A 84 7.099 -3.804 -9.252 1.00 64.55 H new ATOM 0 HG3 ARG A 84 5.729 -2.925 -8.603 1.00 64.55 H new ATOM 0 HD2 ARG A 84 4.980 -4.464 -10.314 1.00 10.41 H new ATOM 0 HD3 ARG A 84 4.718 -2.813 -10.840 1.00 10.41 H new ATOM 0 HE ARG A 84 7.271 -3.693 -11.807 1.00 61.53 H new ATOM 0 HH11 ARG A 84 3.806 -4.259 -12.287 1.00 13.55 H new ATOM 0 HH12 ARG A 84 3.996 -4.716 -13.982 1.00 13.55 H new ATOM 0 HH21 ARG A 84 7.498 -4.259 -13.993 1.00 32.41 H new ATOM 0 HH22 ARG A 84 6.082 -4.716 -14.945 1.00 32.41 H new ATOM 287 N GLU A 85 8.245 1.081 -9.410 1.00 32.03 N ATOM 288 CA GLU A 85 9.097 2.168 -9.828 1.00 62.22 C ATOM 289 C GLU A 85 10.120 2.507 -8.751 1.00 53.54 C ATOM 290 O GLU A 85 11.276 2.747 -9.060 1.00 44.34 O ATOM 291 CB GLU A 85 8.314 3.404 -10.206 1.00 43.22 C ATOM 292 CG GLU A 85 7.430 3.254 -11.420 1.00 43.04 C ATOM 293 CD GLU A 85 6.956 4.587 -11.926 1.00 1.33 C ATOM 294 OE1 GLU A 85 6.855 4.764 -13.154 1.00 13.13 O ATOM 295 OE2 GLU A 85 6.733 5.514 -11.113 1.00 31.12 O ATOM 0 H GLU A 85 7.259 1.322 -9.304 1.00 32.03 H new ATOM 0 HA GLU A 85 9.620 1.825 -10.721 1.00 62.22 H new ATOM 0 HB2 GLU A 85 7.694 3.696 -9.358 1.00 43.22 H new ATOM 0 HB3 GLU A 85 9.015 4.219 -10.385 1.00 43.22 H new ATOM 0 HG2 GLU A 85 7.978 2.739 -12.209 1.00 43.04 H new ATOM 0 HG3 GLU A 85 6.570 2.632 -11.170 1.00 43.04 H new ATOM 302 N TRP A 86 9.698 2.475 -7.487 1.00 14.55 N ATOM 303 CA TRP A 86 10.581 2.760 -6.376 1.00 74.22 C ATOM 304 C TRP A 86 11.682 1.708 -6.342 1.00 12.03 C ATOM 305 O TRP A 86 12.881 2.027 -6.198 1.00 1.11 O ATOM 306 CB TRP A 86 9.765 2.756 -5.077 1.00 33.34 C ATOM 307 CG TRP A 86 10.565 2.943 -3.826 1.00 1.34 C ATOM 308 CD1 TRP A 86 10.855 4.114 -3.201 1.00 71.44 C ATOM 309 CD2 TRP A 86 11.153 1.911 -3.041 1.00 3.34 C ATOM 310 NE1 TRP A 86 11.608 3.873 -2.086 1.00 41.12 N ATOM 311 CE2 TRP A 86 11.805 2.524 -1.963 1.00 63.51 C ATOM 312 CE3 TRP A 86 11.193 0.524 -3.157 1.00 60.21 C ATOM 313 CZ2 TRP A 86 12.497 1.799 -1.002 1.00 12.13 C ATOM 314 CZ3 TRP A 86 11.878 -0.199 -2.205 1.00 32.15 C ATOM 315 CH2 TRP A 86 12.523 0.441 -1.141 1.00 74.31 C ATOM 0 H TRP A 86 8.741 2.252 -7.214 1.00 14.55 H new ATOM 0 HA TRP A 86 11.043 3.741 -6.488 1.00 74.22 H new ATOM 0 HB2 TRP A 86 9.017 3.547 -5.133 1.00 33.34 H new ATOM 0 HB3 TRP A 86 9.226 1.811 -5.007 1.00 33.34 H new ATOM 0 HD1 TRP A 86 10.538 5.091 -3.536 1.00 71.44 H new ATOM 0 HE1 TRP A 86 11.966 4.584 -1.448 1.00 41.12 H new ATOM 0 HE3 TRP A 86 10.697 0.025 -3.977 1.00 60.21 H new ATOM 0 HZ2 TRP A 86 12.994 2.289 -0.178 1.00 12.13 H new ATOM 0 HZ3 TRP A 86 11.918 -1.276 -2.281 1.00 32.15 H new ATOM 0 HH2 TRP A 86 13.054 -0.153 -0.412 1.00 74.31 H new ATOM 326 N ALA A 87 11.268 0.465 -6.512 1.00 22.40 N ATOM 327 CA ALA A 87 12.158 -0.662 -6.572 1.00 13.53 C ATOM 328 C ALA A 87 13.185 -0.451 -7.662 1.00 71.31 C ATOM 329 O ALA A 87 14.375 -0.570 -7.420 1.00 74.55 O ATOM 330 CB ALA A 87 11.371 -1.935 -6.823 1.00 55.31 C ATOM 0 H ALA A 87 10.284 0.215 -6.613 1.00 22.40 H new ATOM 0 HA ALA A 87 12.676 -0.758 -5.618 1.00 13.53 H new ATOM 0 HB1 ALA A 87 12.055 -2.783 -6.867 1.00 55.31 H new ATOM 0 HB2 ALA A 87 10.656 -2.086 -6.014 1.00 55.31 H new ATOM 0 HB3 ALA A 87 10.836 -1.851 -7.769 1.00 55.31 H new ATOM 336 N ARG A 88 12.729 -0.067 -8.840 1.00 44.01 N ATOM 337 CA ARG A 88 13.629 0.166 -9.960 1.00 24.43 C ATOM 338 C ARG A 88 14.575 1.325 -9.694 1.00 72.41 C ATOM 339 O ARG A 88 15.747 1.251 -10.019 1.00 62.34 O ATOM 340 CB ARG A 88 12.892 0.381 -11.288 1.00 13.04 C ATOM 341 CG ARG A 88 12.074 -0.811 -11.785 1.00 74.40 C ATOM 342 CD ARG A 88 12.856 -2.122 -11.699 1.00 34.13 C ATOM 343 NE ARG A 88 14.227 -2.023 -12.236 1.00 3.20 N ATOM 344 CZ ARG A 88 15.085 -3.042 -12.305 1.00 14.41 C ATOM 345 NH1 ARG A 88 14.650 -4.288 -12.154 1.00 42.33 N ATOM 346 NH2 ARG A 88 16.354 -2.815 -12.595 1.00 63.44 N ATOM 0 H ARG A 88 11.743 0.091 -9.048 1.00 44.01 H new ATOM 0 HA ARG A 88 14.215 -0.748 -10.057 1.00 24.43 H new ATOM 0 HB2 ARG A 88 12.226 1.237 -11.180 1.00 13.04 H new ATOM 0 HB3 ARG A 88 13.624 0.641 -12.052 1.00 13.04 H new ATOM 0 HG2 ARG A 88 11.161 -0.895 -11.195 1.00 74.40 H new ATOM 0 HG3 ARG A 88 11.771 -0.637 -12.818 1.00 74.40 H new ATOM 0 HD2 ARG A 88 12.904 -2.440 -10.658 1.00 34.13 H new ATOM 0 HD3 ARG A 88 12.315 -2.895 -12.244 1.00 34.13 H new ATOM 0 HE ARG A 88 14.540 -1.114 -12.577 1.00 3.20 H new ATOM 0 HH11 ARG A 88 13.660 -4.466 -11.985 1.00 42.33 H new ATOM 0 HH12 ARG A 88 15.306 -5.067 -12.207 1.00 42.33 H new ATOM 0 HH21 ARG A 88 16.676 -1.862 -12.766 1.00 63.44 H new ATOM 0 HH22 ARG A 88 17.012 -3.593 -12.648 1.00 63.44 H new ATOM 360 N ARG A 89 14.075 2.368 -9.067 1.00 53.30 N ATOM 361 CA ARG A 89 14.891 3.526 -8.743 1.00 50.12 C ATOM 362 C ARG A 89 15.951 3.192 -7.716 1.00 53.10 C ATOM 363 O ARG A 89 17.010 3.809 -7.678 1.00 72.33 O ATOM 364 CB ARG A 89 14.025 4.656 -8.268 1.00 14.24 C ATOM 365 CG ARG A 89 13.134 5.150 -9.368 1.00 22.20 C ATOM 366 CD ARG A 89 12.222 6.202 -8.878 1.00 11.01 C ATOM 367 NE ARG A 89 11.264 6.593 -9.916 1.00 72.33 N ATOM 368 CZ ARG A 89 9.937 6.501 -9.808 1.00 10.44 C ATOM 369 NH1 ARG A 89 9.373 6.256 -8.626 1.00 51.21 N ATOM 370 NH2 ARG A 89 9.177 6.713 -10.868 1.00 41.43 N ATOM 0 H ARG A 89 13.102 2.441 -8.769 1.00 53.30 H new ATOM 0 HA ARG A 89 15.406 3.837 -9.652 1.00 50.12 H new ATOM 0 HB2 ARG A 89 13.418 4.324 -7.425 1.00 14.24 H new ATOM 0 HB3 ARG A 89 14.651 5.472 -7.908 1.00 14.24 H new ATOM 0 HG2 ARG A 89 13.741 5.541 -10.184 1.00 22.20 H new ATOM 0 HG3 ARG A 89 12.554 4.320 -9.771 1.00 22.20 H new ATOM 0 HD2 ARG A 89 11.685 5.843 -8.000 1.00 11.01 H new ATOM 0 HD3 ARG A 89 12.799 7.072 -8.565 1.00 11.01 H new ATOM 0 HE ARG A 89 11.641 6.964 -10.788 1.00 72.33 H new ATOM 0 HH11 ARG A 89 9.956 6.138 -7.797 1.00 51.21 H new ATOM 0 HH12 ARG A 89 8.358 6.187 -8.550 1.00 51.21 H new ATOM 0 HH21 ARG A 89 9.605 6.946 -11.764 1.00 41.43 H new ATOM 0 HH22 ARG A 89 8.162 6.644 -10.790 1.00 41.43 H new ATOM 384 N ASN A 90 15.668 2.211 -6.890 1.00 61.11 N ATOM 385 CA ASN A 90 16.615 1.762 -5.878 1.00 0.41 C ATOM 386 C ASN A 90 17.450 0.581 -6.344 1.00 60.14 C ATOM 387 O ASN A 90 18.429 0.216 -5.699 1.00 42.42 O ATOM 388 CB ASN A 90 15.915 1.451 -4.560 1.00 14.43 C ATOM 389 CG ASN A 90 15.485 2.695 -3.828 1.00 31.54 C ATOM 390 OD1 ASN A 90 16.247 3.262 -3.039 1.00 63.04 O ATOM 391 ND2 ASN A 90 14.288 3.137 -4.071 1.00 23.34 N ATOM 0 H ASN A 90 14.785 1.701 -6.894 1.00 61.11 H new ATOM 0 HA ASN A 90 17.304 2.590 -5.710 1.00 0.41 H new ATOM 0 HB2 ASN A 90 15.042 0.828 -4.754 1.00 14.43 H new ATOM 0 HB3 ASN A 90 16.585 0.872 -3.924 1.00 14.43 H new ATOM 0 HD21 ASN A 90 13.950 3.978 -3.604 1.00 23.34 H new ATOM 0 HD22 ASN A 90 13.686 2.643 -4.729 1.00 23.34 H new ATOM 398 N GLY A 91 17.052 -0.030 -7.435 1.00 51.21 N ATOM 399 CA GLY A 91 17.830 -1.110 -8.011 1.00 74.02 C ATOM 400 C GLY A 91 17.375 -2.488 -7.565 1.00 61.32 C ATOM 401 O GLY A 91 18.145 -3.441 -7.598 1.00 71.44 O ATOM 0 H GLY A 91 16.197 0.199 -7.943 1.00 51.21 H new ATOM 0 HA2 GLY A 91 17.771 -1.050 -9.098 1.00 74.02 H new ATOM 0 HA3 GLY A 91 18.878 -0.977 -7.741 1.00 74.02 H new ATOM 405 N HIS A 92 16.142 -2.596 -7.143 1.00 14.43 N ATOM 406 CA HIS A 92 15.586 -3.859 -6.735 1.00 75.13 C ATOM 407 C HIS A 92 14.913 -4.498 -7.931 1.00 23.51 C ATOM 408 O HIS A 92 14.109 -3.855 -8.628 1.00 1.40 O ATOM 409 CB HIS A 92 14.570 -3.691 -5.598 1.00 22.43 C ATOM 410 CG HIS A 92 15.121 -3.132 -4.317 1.00 54.12 C ATOM 411 ND1 HIS A 92 15.764 -3.878 -3.355 1.00 31.23 N ATOM 412 CD2 HIS A 92 15.101 -1.867 -3.851 1.00 71.41 C ATOM 413 CE1 HIS A 92 16.106 -3.058 -2.358 1.00 1.21 C ATOM 414 NE2 HIS A 92 15.725 -1.820 -2.611 1.00 1.23 N ATOM 0 H HIS A 92 15.495 -1.810 -7.073 1.00 14.43 H new ATOM 0 HA HIS A 92 16.392 -4.491 -6.363 1.00 75.13 H new ATOM 0 HB2 HIS A 92 13.768 -3.039 -5.944 1.00 22.43 H new ATOM 0 HB3 HIS A 92 14.122 -4.662 -5.388 1.00 22.43 H new ATOM 0 HD2 HIS A 92 14.667 -1.021 -4.363 1.00 71.41 H new ATOM 0 HE1 HIS A 92 16.626 -3.367 -1.463 1.00 1.21 H new ATOM 0 HE2 HIS A 92 15.860 -1.000 -2.020 1.00 1.23 H new ATOM 532 N ILE A 100 5.255 -8.297 -6.413 1.00 44.43 N ATOM 533 CA ILE A 100 6.178 -7.471 -5.712 1.00 24.42 C ATOM 534 C ILE A 100 6.481 -8.150 -4.389 1.00 32.35 C ATOM 535 O ILE A 100 5.551 -8.515 -3.662 1.00 14.44 O ATOM 536 CB ILE A 100 5.608 -6.072 -5.447 1.00 13.43 C ATOM 537 CG1 ILE A 100 5.099 -5.465 -6.748 1.00 2.35 C ATOM 538 CG2 ILE A 100 6.685 -5.178 -4.828 1.00 60.24 C ATOM 539 CD1 ILE A 100 4.479 -4.116 -6.571 1.00 3.41 C ATOM 0 HA ILE A 100 7.076 -7.344 -6.316 1.00 24.42 H new ATOM 0 HB ILE A 100 4.776 -6.151 -4.748 1.00 13.43 H new ATOM 0 HG12 ILE A 100 5.927 -5.386 -7.452 1.00 2.35 H new ATOM 0 HG13 ILE A 100 4.366 -6.138 -7.192 1.00 2.35 H new ATOM 0 HG21 ILE A 100 6.272 -4.186 -4.643 1.00 60.24 H new ATOM 0 HG22 ILE A 100 7.022 -5.612 -3.887 1.00 60.24 H new ATOM 0 HG23 ILE A 100 7.529 -5.098 -5.513 1.00 60.24 H new ATOM 0 HD11 ILE A 100 4.138 -3.743 -7.537 1.00 3.41 H new ATOM 0 HD12 ILE A 100 3.630 -4.192 -5.891 1.00 3.41 H new ATOM 0 HD13 ILE A 100 5.216 -3.429 -6.156 1.00 3.41 H new ATOM 551 N PRO A 101 7.752 -8.404 -4.086 1.00 71.20 N ATOM 552 CA PRO A 101 8.132 -9.008 -2.826 1.00 14.23 C ATOM 553 C PRO A 101 7.723 -8.131 -1.658 1.00 31.34 C ATOM 554 O PRO A 101 7.962 -6.906 -1.669 1.00 70.41 O ATOM 555 CB PRO A 101 9.657 -9.128 -2.902 1.00 12.34 C ATOM 556 CG PRO A 101 9.987 -9.003 -4.348 1.00 51.30 C ATOM 557 CD PRO A 101 8.912 -8.147 -4.949 1.00 3.21 C ATOM 0 HA PRO A 101 7.645 -9.971 -2.669 1.00 14.23 H new ATOM 0 HB2 PRO A 101 10.143 -8.346 -2.318 1.00 12.34 H new ATOM 0 HB3 PRO A 101 9.997 -10.083 -2.502 1.00 12.34 H new ATOM 0 HG2 PRO A 101 10.969 -8.549 -4.486 1.00 51.30 H new ATOM 0 HG3 PRO A 101 10.018 -9.982 -4.826 1.00 51.30 H new ATOM 0 HD2 PRO A 101 9.189 -7.093 -4.947 1.00 3.21 H new ATOM 0 HD3 PRO A 101 8.711 -8.422 -5.985 1.00 3.21 H new ATOM 565 N ALA A 102 7.122 -8.754 -0.658 1.00 15.02 N ATOM 566 CA ALA A 102 6.656 -8.081 0.548 1.00 45.05 C ATOM 567 C ALA A 102 7.781 -7.312 1.211 1.00 21.21 C ATOM 568 O ALA A 102 7.567 -6.280 1.809 1.00 22.32 O ATOM 569 CB ALA A 102 6.087 -9.098 1.507 1.00 70.13 C ATOM 0 H ALA A 102 6.940 -9.758 -0.659 1.00 15.02 H new ATOM 0 HA ALA A 102 5.879 -7.369 0.270 1.00 45.05 H new ATOM 0 HB1 ALA A 102 5.739 -8.593 2.408 1.00 70.13 H new ATOM 0 HB2 ALA A 102 5.252 -9.615 1.035 1.00 70.13 H new ATOM 0 HB3 ALA A 102 6.859 -9.821 1.771 1.00 70.13 H new ATOM 575 N ASP A 103 8.981 -7.824 1.044 1.00 15.43 N ATOM 576 CA ASP A 103 10.193 -7.211 1.566 1.00 61.23 C ATOM 577 C ASP A 103 10.430 -5.855 0.923 1.00 62.01 C ATOM 578 O ASP A 103 10.801 -4.896 1.592 1.00 65.20 O ATOM 579 CB ASP A 103 11.385 -8.127 1.310 1.00 45.24 C ATOM 580 CG ASP A 103 11.239 -9.454 1.995 1.00 31.14 C ATOM 581 OD1 ASP A 103 11.568 -9.566 3.203 1.00 61.42 O ATOM 582 OD2 ASP A 103 10.779 -10.417 1.351 1.00 14.51 O ATOM 0 H ASP A 103 9.150 -8.691 0.534 1.00 15.43 H new ATOM 0 HA ASP A 103 10.075 -7.065 2.640 1.00 61.23 H new ATOM 0 HB2 ASP A 103 11.496 -8.284 0.237 1.00 45.24 H new ATOM 0 HB3 ASP A 103 12.296 -7.640 1.657 1.00 45.24 H new ATOM 587 N VAL A 104 10.154 -5.770 -0.373 1.00 15.45 N ATOM 588 CA VAL A 104 10.315 -4.529 -1.118 1.00 45.03 C ATOM 589 C VAL A 104 9.189 -3.587 -0.746 1.00 34.40 C ATOM 590 O VAL A 104 9.396 -2.400 -0.593 1.00 34.31 O ATOM 591 CB VAL A 104 10.335 -4.779 -2.662 1.00 60.24 C ATOM 592 CG1 VAL A 104 10.338 -3.469 -3.440 1.00 12.32 C ATOM 593 CG2 VAL A 104 11.561 -5.580 -3.042 1.00 12.21 C ATOM 0 H VAL A 104 9.815 -6.553 -0.932 1.00 15.45 H new ATOM 0 HA VAL A 104 11.275 -4.084 -0.856 1.00 45.03 H new ATOM 0 HB VAL A 104 9.431 -5.333 -2.917 1.00 60.24 H new ATOM 0 HG11 VAL A 104 10.352 -3.681 -4.509 1.00 12.32 H new ATOM 0 HG12 VAL A 104 9.442 -2.898 -3.195 1.00 12.32 H new ATOM 0 HG13 VAL A 104 11.222 -2.889 -3.173 1.00 12.32 H new ATOM 0 HG21 VAL A 104 11.566 -5.749 -4.119 1.00 12.21 H new ATOM 0 HG22 VAL A 104 12.458 -5.030 -2.757 1.00 12.21 H new ATOM 0 HG23 VAL A 104 11.544 -6.539 -2.524 1.00 12.21 H new ATOM 603 N ILE A 105 8.008 -4.149 -0.563 1.00 14.30 N ATOM 604 CA ILE A 105 6.831 -3.386 -0.152 1.00 24.51 C ATOM 605 C ILE A 105 7.058 -2.772 1.242 1.00 50.12 C ATOM 606 O ILE A 105 6.729 -1.604 1.490 1.00 13.34 O ATOM 607 CB ILE A 105 5.567 -4.293 -0.126 1.00 61.45 C ATOM 608 CG1 ILE A 105 5.312 -4.883 -1.522 1.00 12.00 C ATOM 609 CG2 ILE A 105 4.348 -3.513 0.368 1.00 31.14 C ATOM 610 CD1 ILE A 105 4.163 -5.870 -1.598 1.00 41.44 C ATOM 0 H ILE A 105 7.832 -5.145 -0.693 1.00 14.30 H new ATOM 0 HA ILE A 105 6.672 -2.587 -0.877 1.00 24.51 H new ATOM 0 HB ILE A 105 5.741 -5.113 0.570 1.00 61.45 H new ATOM 0 HG12 ILE A 105 5.116 -4.065 -2.216 1.00 12.00 H new ATOM 0 HG13 ILE A 105 6.221 -5.379 -1.862 1.00 12.00 H new ATOM 0 HG21 ILE A 105 3.477 -4.168 0.378 1.00 31.14 H new ATOM 0 HG22 ILE A 105 4.536 -3.144 1.376 1.00 31.14 H new ATOM 0 HG23 ILE A 105 4.161 -2.670 -0.297 1.00 31.14 H new ATOM 0 HD11 ILE A 105 4.061 -6.231 -2.621 1.00 41.44 H new ATOM 0 HD12 ILE A 105 4.362 -6.711 -0.934 1.00 41.44 H new ATOM 0 HD13 ILE A 105 3.240 -5.378 -1.293 1.00 41.44 H new ATOM 622 N ASP A 106 7.660 -3.554 2.122 1.00 22.14 N ATOM 623 CA ASP A 106 7.931 -3.127 3.483 1.00 70.33 C ATOM 624 C ASP A 106 8.949 -2.009 3.454 1.00 31.41 C ATOM 625 O ASP A 106 8.746 -0.946 4.065 1.00 71.31 O ATOM 626 CB ASP A 106 8.465 -4.290 4.324 1.00 50.41 C ATOM 627 CG ASP A 106 8.473 -3.975 5.801 1.00 31.13 C ATOM 628 OD1 ASP A 106 7.507 -4.369 6.491 1.00 14.50 O ATOM 629 OD2 ASP A 106 9.409 -3.310 6.300 1.00 33.52 O ATOM 0 H ASP A 106 7.974 -4.502 1.913 1.00 22.14 H new ATOM 0 HA ASP A 106 7.003 -2.778 3.936 1.00 70.33 H new ATOM 0 HB2 ASP A 106 7.853 -5.174 4.147 1.00 50.41 H new ATOM 0 HB3 ASP A 106 9.477 -4.533 4.002 1.00 50.41 H new ATOM 634 N ALA A 107 10.025 -2.244 2.703 1.00 4.52 N ATOM 635 CA ALA A 107 11.083 -1.268 2.508 1.00 42.21 C ATOM 636 C ALA A 107 10.517 0.013 1.898 1.00 54.02 C ATOM 637 O ALA A 107 10.861 1.119 2.322 1.00 24.41 O ATOM 638 CB ALA A 107 12.165 -1.852 1.622 1.00 33.43 C ATOM 0 H ALA A 107 10.183 -3.124 2.212 1.00 4.52 H new ATOM 0 HA ALA A 107 11.521 -1.019 3.475 1.00 42.21 H new ATOM 0 HB1 ALA A 107 12.956 -1.115 1.479 1.00 33.43 H new ATOM 0 HB2 ALA A 107 12.580 -2.743 2.094 1.00 33.43 H new ATOM 0 HB3 ALA A 107 11.739 -2.118 0.655 1.00 33.43 H new ATOM 644 N TYR A 108 9.629 -0.152 0.919 1.00 15.51 N ATOM 645 CA TYR A 108 8.936 0.956 0.286 1.00 30.24 C ATOM 646 C TYR A 108 8.235 1.793 1.323 1.00 22.52 C ATOM 647 O TYR A 108 8.524 2.951 1.460 1.00 63.14 O ATOM 648 CB TYR A 108 7.917 0.454 -0.753 1.00 61.11 C ATOM 649 CG TYR A 108 7.077 1.555 -1.382 1.00 41.24 C ATOM 650 CD1 TYR A 108 7.549 2.278 -2.451 1.00 60.33 C ATOM 651 CD2 TYR A 108 5.814 1.870 -0.890 1.00 65.12 C ATOM 652 CE1 TYR A 108 6.807 3.284 -3.019 1.00 32.33 C ATOM 653 CE2 TYR A 108 5.058 2.875 -1.454 1.00 23.14 C ATOM 654 CZ TYR A 108 5.562 3.582 -2.519 1.00 43.03 C ATOM 655 OH TYR A 108 4.819 4.594 -3.085 1.00 4.21 O ATOM 0 H TYR A 108 9.372 -1.065 0.544 1.00 15.51 H new ATOM 0 HA TYR A 108 9.679 1.566 -0.228 1.00 30.24 H new ATOM 0 HB2 TYR A 108 8.450 -0.077 -1.542 1.00 61.11 H new ATOM 0 HB3 TYR A 108 7.253 -0.267 -0.276 1.00 61.11 H new ATOM 0 HD1 TYR A 108 8.525 2.050 -2.853 1.00 60.33 H new ATOM 0 HD2 TYR A 108 5.419 1.317 -0.051 1.00 65.12 H new ATOM 0 HE1 TYR A 108 7.201 3.840 -3.857 1.00 32.33 H new ATOM 0 HE2 TYR A 108 4.078 3.105 -1.062 1.00 23.14 H new ATOM 0 HH TYR A 108 3.963 4.674 -2.614 1.00 4.21 H new ATOM 665 N HIS A 109 7.358 1.181 2.096 1.00 73.12 N ATOM 666 CA HIS A 109 6.592 1.920 3.093 1.00 64.34 C ATOM 667 C HIS A 109 7.450 2.442 4.242 1.00 14.53 C ATOM 668 O HIS A 109 7.050 3.356 4.966 1.00 72.54 O ATOM 669 CB HIS A 109 5.365 1.141 3.582 1.00 25.22 C ATOM 670 CG HIS A 109 4.308 1.018 2.523 1.00 21.24 C ATOM 671 ND1 HIS A 109 3.499 2.058 2.138 1.00 21.43 N ATOM 672 CD2 HIS A 109 3.977 -0.020 1.725 1.00 54.13 C ATOM 673 CE1 HIS A 109 2.728 1.645 1.142 1.00 73.24 C ATOM 674 NE2 HIS A 109 2.971 0.381 0.847 1.00 40.41 N ATOM 0 H HIS A 109 7.156 0.182 2.057 1.00 73.12 H new ATOM 0 HA HIS A 109 6.214 2.805 2.582 1.00 64.34 H new ATOM 0 HB2 HIS A 109 5.673 0.146 3.902 1.00 25.22 H new ATOM 0 HB3 HIS A 109 4.945 1.640 4.455 1.00 25.22 H new ATOM 0 HD2 HIS A 109 4.421 -1.004 1.761 1.00 54.13 H new ATOM 0 HE1 HIS A 109 1.998 2.261 0.638 1.00 73.24 H new ATOM 0 HE2 HIS A 109 2.518 -0.183 0.128 1.00 40.41 H new ATOM 682 N ALA A 110 8.627 1.872 4.399 1.00 44.24 N ATOM 683 CA ALA A 110 9.569 2.336 5.392 1.00 43.10 C ATOM 684 C ALA A 110 10.368 3.536 4.884 1.00 41.43 C ATOM 685 O ALA A 110 10.797 4.385 5.675 1.00 55.34 O ATOM 686 CB ALA A 110 10.523 1.230 5.778 1.00 71.14 C ATOM 0 H ALA A 110 8.954 1.080 3.846 1.00 44.24 H new ATOM 0 HA ALA A 110 8.994 2.643 6.266 1.00 43.10 H new ATOM 0 HB1 ALA A 110 11.224 1.599 6.526 1.00 71.14 H new ATOM 0 HB2 ALA A 110 9.961 0.392 6.190 1.00 71.14 H new ATOM 0 HB3 ALA A 110 11.073 0.900 4.897 1.00 71.14 H new ATOM 692 N ALA A 111 10.570 3.619 3.580 1.00 12.44 N ATOM 693 CA ALA A 111 11.396 4.670 3.016 1.00 55.50 C ATOM 694 C ALA A 111 10.528 5.776 2.524 1.00 4.43 C ATOM 695 O ALA A 111 10.920 6.947 2.462 1.00 62.43 O ATOM 696 CB ALA A 111 12.176 4.118 1.841 1.00 2.25 C ATOM 0 H ALA A 111 10.175 2.974 2.896 1.00 12.44 H new ATOM 0 HA ALA A 111 12.077 5.040 3.783 1.00 55.50 H new ATOM 0 HB1 ALA A 111 12.798 4.905 1.415 1.00 2.25 H new ATOM 0 HB2 ALA A 111 12.810 3.298 2.178 1.00 2.25 H new ATOM 0 HB3 ALA A 111 11.483 3.753 1.083 1.00 2.25 H new ATOM 702 N THR A 112 9.373 5.398 2.166 1.00 72.15 N ATOM 703 CA THR A 112 8.446 6.211 1.539 1.00 35.14 C ATOM 704 C THR A 112 7.065 5.995 2.198 1.00 71.32 C ATOM 705 O THR A 112 6.783 6.685 3.202 1.00 34.53 O ATOM 706 CB THR A 112 8.484 5.821 0.050 1.00 35.53 C ATOM 707 OG1 THR A 112 9.786 6.142 -0.486 1.00 62.52 O ATOM 708 CG2 THR A 112 7.431 6.498 -0.736 1.00 61.23 C ATOM 709 OXT THR A 112 6.283 5.131 1.762 1.00 38.34 O ATOM 0 H THR A 112 9.035 4.447 2.317 1.00 72.15 H new ATOM 0 HA THR A 112 8.662 7.275 1.634 1.00 35.14 H new ATOM 0 HB THR A 112 8.295 4.750 -0.024 1.00 35.53 H new ATOM 0 HG1 THR A 112 10.057 5.449 -1.124 1.00 62.52 H new ATOM 0 HG21 THR A 112 7.501 6.190 -1.779 1.00 61.23 H new ATOM 0 HG22 THR A 112 6.452 6.227 -0.342 1.00 61.23 H new ATOM 0 HG23 THR A 112 7.563 7.578 -0.667 1.00 61.23 H new