USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 153 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= 0.942 K(o=0.94,f=-0.016) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.374 F(o=-1.2,f=0.37) USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.241 -1.049 -8.902 1.00 20.03 N ATOM 225 CA ALA A 81 2.953 -0.433 -10.013 1.00 24.24 C ATOM 226 C ALA A 81 4.022 0.532 -9.507 1.00 50.52 C ATOM 227 O ALA A 81 5.208 0.372 -9.807 1.00 62.33 O ATOM 228 CB ALA A 81 1.973 0.295 -10.926 1.00 55.00 C ATOM 0 HA ALA A 81 3.448 -1.221 -10.581 1.00 24.24 H new ATOM 0 HB1 ALA A 81 2.517 0.752 -11.753 1.00 55.00 H new ATOM 0 HB2 ALA A 81 1.245 -0.415 -11.318 1.00 55.00 H new ATOM 0 HB3 ALA A 81 1.456 1.070 -10.360 1.00 55.00 H new ATOM 234 N ALA A 82 3.600 1.481 -8.678 1.00 53.25 N ATOM 235 CA ALA A 82 4.486 2.505 -8.135 1.00 2.42 C ATOM 236 C ALA A 82 5.589 1.882 -7.292 1.00 25.45 C ATOM 237 O ALA A 82 6.725 2.337 -7.320 1.00 22.12 O ATOM 238 CB ALA A 82 3.699 3.516 -7.317 1.00 3.12 C ATOM 0 H ALA A 82 2.633 1.562 -8.363 1.00 53.25 H new ATOM 0 HA ALA A 82 4.952 3.024 -8.973 1.00 2.42 H new ATOM 0 HB1 ALA A 82 4.378 4.271 -6.921 1.00 3.12 H new ATOM 0 HB2 ALA A 82 2.953 3.995 -7.951 1.00 3.12 H new ATOM 0 HB3 ALA A 82 3.201 3.007 -6.492 1.00 3.12 H new ATOM 244 N ILE A 83 5.248 0.825 -6.570 1.00 32.33 N ATOM 245 CA ILE A 83 6.209 0.109 -5.749 1.00 51.34 C ATOM 246 C ILE A 83 7.298 -0.525 -6.624 1.00 64.23 C ATOM 247 O ILE A 83 8.474 -0.481 -6.275 1.00 13.40 O ATOM 248 CB ILE A 83 5.516 -0.958 -4.846 1.00 2.12 C ATOM 249 CG1 ILE A 83 4.525 -0.262 -3.900 1.00 33.25 C ATOM 250 CG2 ILE A 83 6.550 -1.750 -4.042 1.00 30.05 C ATOM 251 CD1 ILE A 83 3.696 -1.198 -3.049 1.00 2.32 C ATOM 0 H ILE A 83 4.303 0.442 -6.537 1.00 32.33 H new ATOM 0 HA ILE A 83 6.682 0.831 -5.084 1.00 51.34 H new ATOM 0 HB ILE A 83 4.978 -1.660 -5.483 1.00 2.12 H new ATOM 0 HG12 ILE A 83 5.081 0.407 -3.243 1.00 33.25 H new ATOM 0 HG13 ILE A 83 3.853 0.358 -4.493 1.00 33.25 H new ATOM 0 HG21 ILE A 83 6.041 -2.487 -3.421 1.00 30.05 H new ATOM 0 HG22 ILE A 83 7.230 -2.259 -4.725 1.00 30.05 H new ATOM 0 HG23 ILE A 83 7.116 -1.069 -3.407 1.00 30.05 H new ATOM 0 HD11 ILE A 83 3.027 -0.617 -2.415 1.00 2.32 H new ATOM 0 HD12 ILE A 83 3.108 -1.851 -3.694 1.00 2.32 H new ATOM 0 HD13 ILE A 83 4.355 -1.802 -2.424 1.00 2.32 H new ATOM 263 N ARG A 84 6.907 -1.068 -7.789 1.00 42.32 N ATOM 264 CA ARG A 84 7.887 -1.649 -8.724 1.00 62.12 C ATOM 265 C ARG A 84 8.803 -0.554 -9.204 1.00 31.42 C ATOM 266 O ARG A 84 10.017 -0.707 -9.216 1.00 35.23 O ATOM 267 CB ARG A 84 7.250 -2.196 -9.989 1.00 43.21 C ATOM 268 CG ARG A 84 6.127 -3.180 -9.844 1.00 21.21 C ATOM 269 CD ARG A 84 5.591 -3.549 -11.223 1.00 40.11 C ATOM 270 NE ARG A 84 5.434 -2.340 -12.046 1.00 43.30 N ATOM 271 CZ ARG A 84 4.411 -2.018 -12.807 1.00 62.14 C ATOM 272 NH1 ARG A 84 3.382 -2.841 -12.965 1.00 40.51 N ATOM 273 NH2 ARG A 84 4.432 -0.854 -13.418 1.00 63.20 N ATOM 0 H ARG A 84 5.938 -1.117 -8.103 1.00 42.32 H new ATOM 0 HA ARG A 84 8.388 -2.449 -8.180 1.00 62.12 H new ATOM 0 HB2 ARG A 84 6.880 -1.350 -10.569 1.00 43.21 H new ATOM 0 HB3 ARG A 84 8.034 -2.669 -10.580 1.00 43.21 H new ATOM 0 HG2 ARG A 84 6.477 -4.074 -9.327 1.00 21.21 H new ATOM 0 HG3 ARG A 84 5.331 -2.752 -9.236 1.00 21.21 H new ATOM 0 HD2 ARG A 84 6.273 -4.245 -11.712 1.00 40.11 H new ATOM 0 HD3 ARG A 84 4.632 -4.058 -11.125 1.00 40.11 H new ATOM 0 HE ARG A 84 6.207 -1.675 -12.024 1.00 43.30 H new ATOM 0 HH11 ARG A 84 3.374 -3.744 -12.491 1.00 40.51 H new ATOM 0 HH12 ARG A 84 2.599 -2.570 -13.560 1.00 40.51 H new ATOM 0 HH21 ARG A 84 5.228 -0.228 -13.295 1.00 63.20 H new ATOM 0 HH22 ARG A 84 3.653 -0.577 -14.015 1.00 63.20 H new ATOM 287 N GLU A 85 8.192 0.553 -9.605 1.00 51.11 N ATOM 288 CA GLU A 85 8.913 1.682 -10.170 1.00 73.21 C ATOM 289 C GLU A 85 9.908 2.228 -9.150 1.00 44.34 C ATOM 290 O GLU A 85 11.069 2.457 -9.471 1.00 13.11 O ATOM 291 CB GLU A 85 7.953 2.795 -10.624 1.00 53.21 C ATOM 292 CG GLU A 85 6.817 2.344 -11.552 1.00 12.14 C ATOM 293 CD GLU A 85 7.272 1.565 -12.770 1.00 72.50 C ATOM 294 OE1 GLU A 85 8.022 2.108 -13.606 1.00 73.34 O ATOM 295 OE2 GLU A 85 6.836 0.403 -12.956 1.00 10.22 O ATOM 0 H GLU A 85 7.183 0.692 -9.547 1.00 51.11 H new ATOM 0 HA GLU A 85 9.453 1.330 -11.049 1.00 73.21 H new ATOM 0 HB2 GLU A 85 7.515 3.258 -9.739 1.00 53.21 H new ATOM 0 HB3 GLU A 85 8.532 3.566 -11.133 1.00 53.21 H new ATOM 0 HG2 GLU A 85 6.122 1.728 -10.982 1.00 12.14 H new ATOM 0 HG3 GLU A 85 6.265 3.223 -11.884 1.00 12.14 H new ATOM 302 N TRP A 86 9.445 2.390 -7.915 1.00 42.21 N ATOM 303 CA TRP A 86 10.272 2.823 -6.796 1.00 10.11 C ATOM 304 C TRP A 86 11.438 1.850 -6.595 1.00 3.12 C ATOM 305 O TRP A 86 12.603 2.254 -6.443 1.00 40.14 O ATOM 306 CB TRP A 86 9.404 2.897 -5.518 1.00 51.23 C ATOM 307 CG TRP A 86 10.173 3.162 -4.259 1.00 53.25 C ATOM 308 CD1 TRP A 86 10.531 4.368 -3.753 1.00 54.50 C ATOM 309 CD2 TRP A 86 10.675 2.178 -3.346 1.00 54.00 C ATOM 310 NE1 TRP A 86 11.246 4.199 -2.596 1.00 41.23 N ATOM 311 CE2 TRP A 86 11.341 2.860 -2.322 1.00 25.52 C ATOM 312 CE3 TRP A 86 10.624 0.784 -3.306 1.00 61.41 C ATOM 313 CZ2 TRP A 86 11.962 2.195 -1.272 1.00 14.21 C ATOM 314 CZ3 TRP A 86 11.237 0.130 -2.262 1.00 24.32 C ATOM 315 CH2 TRP A 86 11.898 0.837 -1.259 1.00 55.41 C ATOM 0 H TRP A 86 8.472 2.222 -7.660 1.00 42.21 H new ATOM 0 HA TRP A 86 10.682 3.810 -7.008 1.00 10.11 H new ATOM 0 HB2 TRP A 86 8.658 3.682 -5.645 1.00 51.23 H new ATOM 0 HB3 TRP A 86 8.862 1.958 -5.407 1.00 51.23 H new ATOM 0 HD1 TRP A 86 10.288 5.322 -4.197 1.00 54.50 H new ATOM 0 HE1 TRP A 86 11.643 4.949 -2.030 1.00 41.23 H new ATOM 0 HE3 TRP A 86 10.113 0.229 -4.079 1.00 61.41 H new ATOM 0 HZ2 TRP A 86 12.477 2.738 -0.493 1.00 14.21 H new ATOM 0 HZ3 TRP A 86 11.205 -0.949 -2.219 1.00 24.32 H new ATOM 0 HH2 TRP A 86 12.370 0.294 -0.454 1.00 55.41 H new ATOM 326 N ALA A 87 11.123 0.581 -6.618 1.00 33.23 N ATOM 327 CA ALA A 87 12.093 -0.467 -6.444 1.00 4.11 C ATOM 328 C ALA A 87 13.150 -0.416 -7.540 1.00 54.35 C ATOM 329 O ALA A 87 14.329 -0.521 -7.262 1.00 74.44 O ATOM 330 CB ALA A 87 11.392 -1.798 -6.433 1.00 34.24 C ATOM 0 H ALA A 87 10.171 0.242 -6.760 1.00 33.23 H new ATOM 0 HA ALA A 87 12.604 -0.327 -5.491 1.00 4.11 H new ATOM 0 HB1 ALA A 87 12.125 -2.594 -6.301 1.00 34.24 H new ATOM 0 HB2 ALA A 87 10.675 -1.825 -5.612 1.00 34.24 H new ATOM 0 HB3 ALA A 87 10.867 -1.941 -7.378 1.00 34.24 H new ATOM 336 N ARG A 88 12.725 -0.216 -8.767 1.00 34.13 N ATOM 337 CA ARG A 88 13.645 -0.118 -9.901 1.00 73.31 C ATOM 338 C ARG A 88 14.471 1.159 -9.803 1.00 31.30 C ATOM 339 O ARG A 88 15.656 1.168 -10.138 1.00 55.34 O ATOM 340 CB ARG A 88 12.879 -0.167 -11.219 1.00 0.24 C ATOM 341 CG ARG A 88 12.099 -1.454 -11.399 1.00 4.55 C ATOM 342 CD ARG A 88 11.278 -1.452 -12.666 1.00 53.33 C ATOM 343 NE ARG A 88 12.103 -1.428 -13.877 1.00 63.12 N ATOM 344 CZ ARG A 88 11.762 -2.018 -15.029 1.00 52.30 C ATOM 345 NH1 ARG A 88 10.574 -2.593 -15.161 1.00 50.32 N ATOM 346 NH2 ARG A 88 12.594 -1.997 -16.053 1.00 31.44 N ATOM 0 H ARG A 88 11.741 -0.116 -9.017 1.00 34.13 H new ATOM 0 HA ARG A 88 14.324 -0.970 -9.872 1.00 73.31 H new ATOM 0 HB2 ARG A 88 12.192 0.678 -11.266 1.00 0.24 H new ATOM 0 HB3 ARG A 88 13.580 -0.054 -12.046 1.00 0.24 H new ATOM 0 HG2 ARG A 88 12.791 -2.296 -11.418 1.00 4.55 H new ATOM 0 HG3 ARG A 88 11.441 -1.601 -10.542 1.00 4.55 H new ATOM 0 HD2 ARG A 88 10.642 -2.337 -12.683 1.00 53.33 H new ATOM 0 HD3 ARG A 88 10.618 -0.585 -12.664 1.00 53.33 H new ATOM 0 HE ARG A 88 12.993 -0.931 -13.840 1.00 63.12 H new ATOM 0 HH11 ARG A 88 9.915 -2.587 -14.382 1.00 50.32 H new ATOM 0 HH12 ARG A 88 10.319 -3.041 -16.041 1.00 50.32 H new ATOM 0 HH21 ARG A 88 13.497 -1.531 -15.967 1.00 31.44 H new ATOM 0 HH22 ARG A 88 12.334 -2.447 -16.931 1.00 31.44 H new ATOM 360 N ARG A 89 13.837 2.215 -9.305 1.00 44.11 N ATOM 361 CA ARG A 89 14.475 3.512 -9.074 1.00 72.34 C ATOM 362 C ARG A 89 15.632 3.360 -8.076 1.00 21.00 C ATOM 363 O ARG A 89 16.684 3.988 -8.214 1.00 74.43 O ATOM 364 CB ARG A 89 13.425 4.511 -8.550 1.00 15.01 C ATOM 365 CG ARG A 89 13.925 5.921 -8.271 1.00 45.11 C ATOM 366 CD ARG A 89 12.787 6.791 -7.762 1.00 3.34 C ATOM 367 NE ARG A 89 13.209 8.161 -7.442 1.00 24.44 N ATOM 368 CZ ARG A 89 12.409 9.104 -6.910 1.00 70.11 C ATOM 369 NH1 ARG A 89 11.133 8.844 -6.679 1.00 31.34 N ATOM 370 NH2 ARG A 89 12.897 10.304 -6.619 1.00 52.51 N ATOM 0 H ARG A 89 12.851 2.197 -9.046 1.00 44.11 H new ATOM 0 HA ARG A 89 14.884 3.891 -10.010 1.00 72.34 H new ATOM 0 HB2 ARG A 89 12.616 4.571 -9.277 1.00 15.01 H new ATOM 0 HB3 ARG A 89 12.998 4.110 -7.631 1.00 15.01 H new ATOM 0 HG2 ARG A 89 14.727 5.891 -7.534 1.00 45.11 H new ATOM 0 HG3 ARG A 89 14.344 6.353 -9.180 1.00 45.11 H new ATOM 0 HD2 ARG A 89 11.999 6.826 -8.515 1.00 3.34 H new ATOM 0 HD3 ARG A 89 12.357 6.332 -6.872 1.00 3.34 H new ATOM 0 HE ARG A 89 14.177 8.416 -7.637 1.00 24.44 H new ATOM 0 HH11 ARG A 89 10.751 7.925 -6.904 1.00 31.34 H new ATOM 0 HH12 ARG A 89 10.531 9.562 -6.276 1.00 31.34 H new ATOM 0 HH21 ARG A 89 13.879 10.512 -6.799 1.00 52.51 H new ATOM 0 HH22 ARG A 89 12.290 11.018 -6.216 1.00 52.51 H new ATOM 384 N ASN A 90 15.434 2.513 -7.088 1.00 35.34 N ATOM 385 CA ASN A 90 16.479 2.224 -6.110 1.00 44.22 C ATOM 386 C ASN A 90 17.449 1.184 -6.637 1.00 4.21 C ATOM 387 O ASN A 90 18.659 1.285 -6.435 1.00 2.13 O ATOM 388 CB ASN A 90 15.895 1.751 -4.779 1.00 41.10 C ATOM 389 CG ASN A 90 15.230 2.849 -3.985 1.00 52.01 C ATOM 390 OD1 ASN A 90 15.867 3.546 -3.204 1.00 24.50 O ATOM 391 ND2 ASN A 90 13.959 3.002 -4.156 1.00 61.45 N ATOM 0 H ASN A 90 14.561 2.009 -6.935 1.00 35.34 H new ATOM 0 HA ASN A 90 17.015 3.157 -5.939 1.00 44.22 H new ATOM 0 HB2 ASN A 90 15.168 0.962 -4.971 1.00 41.10 H new ATOM 0 HB3 ASN A 90 16.691 1.311 -4.178 1.00 41.10 H new ATOM 0 HD21 ASN A 90 13.457 3.719 -3.633 1.00 61.45 H new ATOM 0 HD22 ASN A 90 13.457 2.405 -4.814 1.00 61.45 H new ATOM 551 N PRO A 101 7.756 -8.214 -4.343 1.00 45.22 N ATOM 552 CA PRO A 101 8.399 -8.624 -3.096 1.00 2.10 C ATOM 553 C PRO A 101 7.844 -7.865 -1.907 1.00 13.45 C ATOM 554 O PRO A 101 7.845 -6.632 -1.878 1.00 53.14 O ATOM 555 CB PRO A 101 9.882 -8.292 -3.308 1.00 25.35 C ATOM 556 CG PRO A 101 10.045 -8.158 -4.779 1.00 55.04 C ATOM 557 CD PRO A 101 8.729 -7.665 -5.304 1.00 64.35 C ATOM 0 HA PRO A 101 8.229 -9.678 -2.877 1.00 2.10 H new ATOM 0 HB2 PRO A 101 10.156 -7.370 -2.796 1.00 25.35 H new ATOM 0 HB3 PRO A 101 10.522 -9.080 -2.911 1.00 25.35 H new ATOM 0 HG2 PRO A 101 10.846 -7.459 -5.020 1.00 55.04 H new ATOM 0 HG3 PRO A 101 10.310 -9.114 -5.230 1.00 55.04 H new ATOM 0 HD2 PRO A 101 8.691 -6.576 -5.338 1.00 64.35 H new ATOM 0 HD3 PRO A 101 8.540 -8.022 -6.316 1.00 64.35 H new ATOM 565 N ALA A 102 7.357 -8.615 -0.947 1.00 40.40 N ATOM 566 CA ALA A 102 6.784 -8.098 0.285 1.00 64.14 C ATOM 567 C ALA A 102 7.778 -7.245 1.024 1.00 32.41 C ATOM 568 O ALA A 102 7.427 -6.201 1.567 1.00 25.21 O ATOM 569 CB ALA A 102 6.330 -9.238 1.171 1.00 32.05 C ATOM 0 H ALA A 102 7.346 -9.634 -0.998 1.00 40.40 H new ATOM 0 HA ALA A 102 5.924 -7.481 0.024 1.00 64.14 H new ATOM 0 HB1 ALA A 102 5.903 -8.837 2.090 1.00 32.05 H new ATOM 0 HB2 ALA A 102 5.577 -9.827 0.648 1.00 32.05 H new ATOM 0 HB3 ALA A 102 7.183 -9.872 1.414 1.00 32.05 H new ATOM 575 N ASP A 103 9.038 -7.671 1.009 1.00 4.54 N ATOM 576 CA ASP A 103 10.088 -6.917 1.671 1.00 51.11 C ATOM 577 C ASP A 103 10.279 -5.593 0.981 1.00 23.52 C ATOM 578 O ASP A 103 10.533 -4.593 1.622 1.00 33.25 O ATOM 579 CB ASP A 103 11.403 -7.685 1.721 1.00 55.41 C ATOM 580 CG ASP A 103 12.446 -6.976 2.569 1.00 35.33 C ATOM 581 OD1 ASP A 103 12.176 -6.689 3.749 1.00 53.44 O ATOM 582 OD2 ASP A 103 13.566 -6.734 2.088 1.00 40.05 O ATOM 0 H ASP A 103 9.351 -8.526 0.549 1.00 4.54 H new ATOM 0 HA ASP A 103 9.776 -6.749 2.702 1.00 51.11 H new ATOM 0 HB2 ASP A 103 11.225 -8.682 2.124 1.00 55.41 H new ATOM 0 HB3 ASP A 103 11.786 -7.814 0.709 1.00 55.41 H new ATOM 587 N VAL A 104 10.079 -5.586 -0.331 1.00 63.50 N ATOM 588 CA VAL A 104 10.171 -4.354 -1.098 1.00 12.34 C ATOM 589 C VAL A 104 8.986 -3.435 -0.777 1.00 35.34 C ATOM 590 O VAL A 104 9.147 -2.231 -0.661 1.00 74.15 O ATOM 591 CB VAL A 104 10.292 -4.638 -2.625 1.00 23.43 C ATOM 592 CG1 VAL A 104 9.943 -3.416 -3.459 1.00 33.42 C ATOM 593 CG2 VAL A 104 11.710 -5.089 -2.951 1.00 42.31 C ATOM 0 H VAL A 104 9.854 -6.415 -0.882 1.00 63.50 H new ATOM 0 HA VAL A 104 11.084 -3.836 -0.805 1.00 12.34 H new ATOM 0 HB VAL A 104 9.580 -5.425 -2.873 1.00 23.43 H new ATOM 0 HG11 VAL A 104 10.040 -3.658 -4.517 1.00 33.42 H new ATOM 0 HG12 VAL A 104 8.917 -3.113 -3.249 1.00 33.42 H new ATOM 0 HG13 VAL A 104 10.621 -2.600 -3.210 1.00 33.42 H new ATOM 0 HG21 VAL A 104 11.792 -5.287 -4.020 1.00 42.31 H new ATOM 0 HG22 VAL A 104 12.414 -4.305 -2.672 1.00 42.31 H new ATOM 0 HG23 VAL A 104 11.940 -5.998 -2.395 1.00 42.31 H new ATOM 603 N ILE A 105 7.815 -4.023 -0.600 1.00 23.15 N ATOM 604 CA ILE A 105 6.614 -3.277 -0.220 1.00 32.32 C ATOM 605 C ILE A 105 6.819 -2.637 1.156 1.00 14.01 C ATOM 606 O ILE A 105 6.578 -1.446 1.347 1.00 40.03 O ATOM 607 CB ILE A 105 5.370 -4.207 -0.190 1.00 71.45 C ATOM 608 CG1 ILE A 105 5.148 -4.809 -1.577 1.00 52.31 C ATOM 609 CG2 ILE A 105 4.120 -3.456 0.283 1.00 75.04 C ATOM 610 CD1 ILE A 105 4.004 -5.808 -1.655 1.00 43.52 C ATOM 0 H ILE A 105 7.664 -5.025 -0.713 1.00 23.15 H new ATOM 0 HA ILE A 105 6.441 -2.498 -0.963 1.00 32.32 H new ATOM 0 HB ILE A 105 5.555 -5.009 0.524 1.00 71.45 H new ATOM 0 HG12 ILE A 105 4.957 -4.001 -2.283 1.00 52.31 H new ATOM 0 HG13 ILE A 105 6.066 -5.302 -1.897 1.00 52.31 H new ATOM 0 HG21 ILE A 105 3.268 -4.136 0.292 1.00 75.04 H new ATOM 0 HG22 ILE A 105 4.286 -3.070 1.289 1.00 75.04 H new ATOM 0 HG23 ILE A 105 3.915 -2.627 -0.395 1.00 75.04 H new ATOM 0 HD11 ILE A 105 3.918 -6.184 -2.674 1.00 43.52 H new ATOM 0 HD12 ILE A 105 4.199 -6.639 -0.977 1.00 43.52 H new ATOM 0 HD13 ILE A 105 3.073 -5.318 -1.370 1.00 43.52 H new ATOM 622 N ASP A 106 7.320 -3.423 2.082 1.00 71.33 N ATOM 623 CA ASP A 106 7.596 -2.963 3.435 1.00 2.21 C ATOM 624 C ASP A 106 8.669 -1.888 3.420 1.00 4.32 C ATOM 625 O ASP A 106 8.528 -0.856 4.078 1.00 3.34 O ATOM 626 CB ASP A 106 8.001 -4.145 4.316 1.00 33.02 C ATOM 627 CG ASP A 106 8.564 -3.745 5.659 1.00 23.24 C ATOM 628 OD1 ASP A 106 7.824 -3.194 6.503 1.00 54.30 O ATOM 629 OD2 ASP A 106 9.765 -4.020 5.904 1.00 32.40 O ATOM 0 H ASP A 106 7.550 -4.404 1.923 1.00 71.33 H new ATOM 0 HA ASP A 106 6.692 -2.522 3.855 1.00 2.21 H new ATOM 0 HB2 ASP A 106 7.131 -4.783 4.473 1.00 33.02 H new ATOM 0 HB3 ASP A 106 8.743 -4.743 3.786 1.00 33.02 H new ATOM 634 N ALA A 107 9.701 -2.116 2.627 1.00 21.02 N ATOM 635 CA ALA A 107 10.777 -1.160 2.442 1.00 52.41 C ATOM 636 C ALA A 107 10.235 0.139 1.861 1.00 31.23 C ATOM 637 O ALA A 107 10.592 1.214 2.313 1.00 32.41 O ATOM 638 CB ALA A 107 11.840 -1.744 1.533 1.00 74.42 C ATOM 0 H ALA A 107 9.816 -2.976 2.090 1.00 21.02 H new ATOM 0 HA ALA A 107 11.227 -0.943 3.411 1.00 52.41 H new ATOM 0 HB1 ALA A 107 12.643 -1.019 1.400 1.00 74.42 H new ATOM 0 HB2 ALA A 107 12.242 -2.653 1.980 1.00 74.42 H new ATOM 0 HB3 ALA A 107 11.400 -1.980 0.564 1.00 74.42 H new ATOM 644 N TYR A 108 9.354 0.014 0.876 1.00 0.15 N ATOM 645 CA TYR A 108 8.673 1.145 0.234 1.00 22.13 C ATOM 646 C TYR A 108 7.940 1.981 1.272 1.00 21.24 C ATOM 647 O TYR A 108 8.115 3.202 1.354 1.00 23.51 O ATOM 648 CB TYR A 108 7.679 0.603 -0.831 1.00 40.10 C ATOM 649 CG TYR A 108 6.734 1.623 -1.448 1.00 15.45 C ATOM 650 CD1 TYR A 108 7.060 2.293 -2.616 1.00 2.20 C ATOM 651 CD2 TYR A 108 5.503 1.899 -0.856 1.00 64.52 C ATOM 652 CE1 TYR A 108 6.194 3.213 -3.175 1.00 33.24 C ATOM 653 CE2 TYR A 108 4.636 2.811 -1.401 1.00 11.11 C ATOM 654 CZ TYR A 108 4.977 3.467 -2.558 1.00 63.33 C ATOM 655 OH TYR A 108 4.101 4.397 -3.086 1.00 65.02 O ATOM 0 H TYR A 108 9.084 -0.891 0.490 1.00 0.15 H new ATOM 0 HA TYR A 108 9.410 1.783 -0.253 1.00 22.13 H new ATOM 0 HB2 TYR A 108 8.255 0.140 -1.633 1.00 40.10 H new ATOM 0 HB3 TYR A 108 7.081 -0.185 -0.372 1.00 40.10 H new ATOM 0 HD1 TYR A 108 8.006 2.093 -3.097 1.00 2.20 H new ATOM 0 HD2 TYR A 108 5.226 1.383 0.052 1.00 64.52 H new ATOM 0 HE1 TYR A 108 6.462 3.730 -4.084 1.00 33.24 H new ATOM 0 HE2 TYR A 108 3.689 3.012 -0.922 1.00 11.11 H new ATOM 0 HH TYR A 108 3.298 4.445 -2.526 1.00 65.02 H new ATOM 665 N HIS A 109 7.148 1.309 2.075 1.00 61.33 N ATOM 666 CA HIS A 109 6.369 1.954 3.111 1.00 22.01 C ATOM 667 C HIS A 109 7.244 2.566 4.199 1.00 2.31 C ATOM 668 O HIS A 109 6.900 3.583 4.779 1.00 43.32 O ATOM 669 CB HIS A 109 5.353 0.991 3.712 1.00 52.14 C ATOM 670 CG HIS A 109 4.148 0.745 2.852 1.00 51.23 C ATOM 671 ND1 HIS A 109 3.927 -0.189 1.909 1.00 31.22 N flip ATOM 672 CD2 HIS A 109 2.989 1.472 2.938 1.00 60.42 C flip ATOM 673 CE1 HIS A 109 2.634 -0.055 1.414 1.00 61.03 C flip ATOM 674 NE2 HIS A 109 2.114 0.965 2.073 1.00 74.10 N flip ATOM 0 H HIS A 109 7.024 0.298 2.030 1.00 61.33 H new ATOM 0 HA HIS A 109 5.830 2.773 2.635 1.00 22.01 H new ATOM 0 HB2 HIS A 109 5.845 0.038 3.908 1.00 52.14 H new ATOM 0 HB3 HIS A 109 5.024 1.383 4.674 1.00 52.14 H new ATOM 0 HD1 HIS A 109 4.604 -0.888 1.604 1.00 31.22 H new ATOM 0 HD2 HIS A 109 2.816 2.312 3.595 1.00 60.42 H new ATOM 0 HE1 HIS A 109 2.157 -0.656 0.654 1.00 61.03 H new ATOM 682 N ALA A 110 8.380 1.962 4.450 1.00 25.32 N ATOM 683 CA ALA A 110 9.288 2.457 5.472 1.00 64.55 C ATOM 684 C ALA A 110 10.208 3.546 4.923 1.00 34.14 C ATOM 685 O ALA A 110 10.807 4.309 5.687 1.00 63.22 O ATOM 686 CB ALA A 110 10.106 1.312 6.049 1.00 71.11 C ATOM 0 H ALA A 110 8.704 1.126 3.964 1.00 25.32 H new ATOM 0 HA ALA A 110 8.688 2.900 6.267 1.00 64.55 H new ATOM 0 HB1 ALA A 110 10.782 1.696 6.813 1.00 71.11 H new ATOM 0 HB2 ALA A 110 9.437 0.575 6.494 1.00 71.11 H new ATOM 0 HB3 ALA A 110 10.686 0.843 5.254 1.00 71.11 H new