USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 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= 1.02 K(o=1,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.355 X(o=-0.36,f=0.087) USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.321 -1.593 -8.259 1.00 23.33 N ATOM 225 CA ALA A 81 3.134 -1.565 -9.455 1.00 13.21 C ATOM 226 C ALA A 81 4.257 -0.550 -9.257 1.00 73.25 C ATOM 227 O ALA A 81 5.410 -0.758 -9.679 1.00 21.13 O ATOM 228 CB ALA A 81 2.282 -1.208 -10.655 1.00 50.54 C ATOM 0 HA ALA A 81 3.568 -2.548 -9.638 1.00 13.21 H new ATOM 0 HB1 ALA A 81 2.904 -1.190 -11.550 1.00 50.54 H new ATOM 0 HB2 ALA A 81 1.494 -1.951 -10.776 1.00 50.54 H new ATOM 0 HB3 ALA A 81 1.834 -0.226 -10.504 1.00 50.54 H new ATOM 234 N ALA A 82 3.921 0.528 -8.558 1.00 73.20 N ATOM 235 CA ALA A 82 4.875 1.567 -8.225 1.00 44.22 C ATOM 236 C ALA A 82 5.962 1.011 -7.315 1.00 55.43 C ATOM 237 O ALA A 82 7.093 1.411 -7.409 1.00 53.40 O ATOM 238 CB ALA A 82 4.183 2.758 -7.578 1.00 71.34 C ATOM 0 H ALA A 82 2.979 0.702 -8.208 1.00 73.20 H new ATOM 0 HA ALA A 82 5.339 1.915 -9.148 1.00 44.22 H new ATOM 0 HB1 ALA A 82 4.922 3.522 -7.339 1.00 71.34 H new ATOM 0 HB2 ALA A 82 3.446 3.169 -8.268 1.00 71.34 H new ATOM 0 HB3 ALA A 82 3.684 2.436 -6.664 1.00 71.34 H new ATOM 244 N ILE A 83 5.598 0.049 -6.458 1.00 35.44 N ATOM 245 CA ILE A 83 6.563 -0.635 -5.574 1.00 42.54 C ATOM 246 C ILE A 83 7.613 -1.324 -6.429 1.00 40.43 C ATOM 247 O ILE A 83 8.804 -1.222 -6.173 1.00 42.41 O ATOM 248 CB ILE A 83 5.891 -1.716 -4.652 1.00 24.13 C ATOM 249 CG1 ILE A 83 4.834 -1.086 -3.746 1.00 43.53 C ATOM 250 CG2 ILE A 83 6.939 -2.448 -3.804 1.00 53.12 C ATOM 251 CD1 ILE A 83 4.119 -2.067 -2.837 1.00 5.14 C ATOM 0 H ILE A 83 4.637 -0.278 -6.354 1.00 35.44 H new ATOM 0 HA ILE A 83 7.001 0.126 -4.929 1.00 42.54 H new ATOM 0 HB ILE A 83 5.403 -2.441 -5.303 1.00 24.13 H new ATOM 0 HG12 ILE A 83 5.309 -0.321 -3.132 1.00 43.53 H new ATOM 0 HG13 ILE A 83 4.095 -0.581 -4.368 1.00 43.53 H new ATOM 0 HG21 ILE A 83 6.445 -3.190 -3.176 1.00 53.12 H new ATOM 0 HG22 ILE A 83 7.654 -2.945 -4.459 1.00 53.12 H new ATOM 0 HG23 ILE A 83 7.463 -1.730 -3.173 1.00 53.12 H new ATOM 0 HD11 ILE A 83 3.387 -1.534 -2.230 1.00 5.14 H new ATOM 0 HD12 ILE A 83 3.611 -2.819 -3.441 1.00 5.14 H new ATOM 0 HD13 ILE A 83 4.844 -2.555 -2.186 1.00 5.14 H new ATOM 263 N ARG A 84 7.144 -1.979 -7.474 1.00 60.30 N ATOM 264 CA ARG A 84 8.001 -2.700 -8.401 1.00 71.32 C ATOM 265 C ARG A 84 8.951 -1.731 -9.107 1.00 22.30 C ATOM 266 O ARG A 84 10.161 -1.982 -9.209 1.00 4.11 O ATOM 267 CB ARG A 84 7.152 -3.455 -9.421 1.00 32.44 C ATOM 268 CG ARG A 84 6.215 -4.486 -8.810 1.00 42.02 C ATOM 269 CD ARG A 84 5.314 -5.099 -9.868 1.00 1.52 C ATOM 270 NE ARG A 84 4.424 -6.146 -9.342 1.00 53.53 N ATOM 271 CZ ARG A 84 3.525 -6.835 -10.068 1.00 0.13 C ATOM 272 NH1 ARG A 84 3.383 -6.581 -11.377 1.00 55.12 N ATOM 273 NH2 ARG A 84 2.775 -7.774 -9.484 1.00 30.34 N ATOM 0 H ARG A 84 6.152 -2.027 -7.707 1.00 60.30 H new ATOM 0 HA ARG A 84 8.597 -3.421 -7.842 1.00 71.32 H new ATOM 0 HB2 ARG A 84 6.562 -2.736 -9.990 1.00 32.44 H new ATOM 0 HB3 ARG A 84 7.813 -3.955 -10.128 1.00 32.44 H new ATOM 0 HG2 ARG A 84 6.797 -5.269 -8.325 1.00 42.02 H new ATOM 0 HG3 ARG A 84 5.607 -4.016 -8.037 1.00 42.02 H new ATOM 0 HD2 ARG A 84 4.710 -4.312 -10.320 1.00 1.52 H new ATOM 0 HD3 ARG A 84 5.932 -5.522 -10.660 1.00 1.52 H new ATOM 0 HE ARG A 84 4.494 -6.367 -8.349 1.00 53.53 H new ATOM 0 HH11 ARG A 84 3.957 -5.865 -11.823 1.00 55.12 H new ATOM 0 HH12 ARG A 84 2.701 -7.104 -11.927 1.00 55.12 H new ATOM 0 HH21 ARG A 84 2.884 -7.968 -8.489 1.00 30.34 H new ATOM 0 HH22 ARG A 84 2.093 -8.297 -10.034 1.00 30.34 H new ATOM 287 N GLU A 85 8.419 -0.610 -9.558 1.00 1.34 N ATOM 288 CA GLU A 85 9.256 0.388 -10.205 1.00 33.31 C ATOM 289 C GLU A 85 10.165 1.132 -9.222 1.00 20.15 C ATOM 290 O GLU A 85 11.276 1.514 -9.574 1.00 63.11 O ATOM 291 CB GLU A 85 8.479 1.331 -11.115 1.00 53.32 C ATOM 292 CG GLU A 85 7.988 0.647 -12.387 1.00 35.11 C ATOM 293 CD GLU A 85 7.627 1.619 -13.485 1.00 62.21 C ATOM 294 OE1 GLU A 85 6.426 1.858 -13.733 1.00 52.55 O ATOM 295 OE2 GLU A 85 8.546 2.156 -14.135 1.00 30.40 O ATOM 0 H GLU A 85 7.430 -0.368 -9.491 1.00 1.34 H new ATOM 0 HA GLU A 85 9.918 -0.175 -10.863 1.00 33.31 H new ATOM 0 HB2 GLU A 85 7.625 1.734 -10.571 1.00 53.32 H new ATOM 0 HB3 GLU A 85 9.113 2.176 -11.383 1.00 53.32 H new ATOM 0 HG2 GLU A 85 8.762 -0.029 -12.750 1.00 35.11 H new ATOM 0 HG3 GLU A 85 7.117 0.037 -12.150 1.00 35.11 H new ATOM 302 N TRP A 86 9.704 1.315 -8.005 1.00 31.53 N ATOM 303 CA TRP A 86 10.508 1.887 -6.925 1.00 60.30 C ATOM 304 C TRP A 86 11.671 0.942 -6.617 1.00 11.12 C ATOM 305 O TRP A 86 12.816 1.368 -6.390 1.00 51.45 O ATOM 306 CB TRP A 86 9.622 2.102 -5.681 1.00 64.21 C ATOM 307 CG TRP A 86 10.352 2.490 -4.427 1.00 3.22 C ATOM 308 CD1 TRP A 86 10.642 3.744 -3.990 1.00 12.11 C ATOM 309 CD2 TRP A 86 10.858 1.596 -3.437 1.00 35.33 C ATOM 310 NE1 TRP A 86 11.317 3.680 -2.797 1.00 65.32 N ATOM 311 CE2 TRP A 86 11.461 2.370 -2.439 1.00 44.34 C ATOM 312 CE3 TRP A 86 10.862 0.212 -3.315 1.00 20.20 C ATOM 313 CZ2 TRP A 86 12.064 1.801 -1.327 1.00 62.44 C ATOM 314 CZ3 TRP A 86 11.458 -0.354 -2.219 1.00 60.11 C ATOM 315 CH2 TRP A 86 12.054 0.439 -1.237 1.00 23.43 C ATOM 0 H TRP A 86 8.754 1.072 -7.725 1.00 31.53 H new ATOM 0 HA TRP A 86 10.913 2.854 -7.225 1.00 60.30 H new ATOM 0 HB2 TRP A 86 8.889 2.876 -5.908 1.00 64.21 H new ATOM 0 HB3 TRP A 86 9.067 1.184 -5.488 1.00 64.21 H new ATOM 0 HD1 TRP A 86 10.380 4.656 -4.506 1.00 12.11 H new ATOM 0 HE1 TRP A 86 11.656 4.481 -2.264 1.00 65.32 H new ATOM 0 HE3 TRP A 86 10.403 -0.407 -4.071 1.00 20.20 H new ATOM 0 HZ2 TRP A 86 12.523 2.411 -0.563 1.00 62.44 H new ATOM 0 HZ3 TRP A 86 11.467 -1.429 -2.113 1.00 60.11 H new ATOM 0 HH2 TRP A 86 12.518 -0.036 -0.386 1.00 23.43 H new ATOM 326 N ALA A 87 11.373 -0.339 -6.629 1.00 32.03 N ATOM 327 CA ALA A 87 12.357 -1.372 -6.444 1.00 14.14 C ATOM 328 C ALA A 87 13.417 -1.263 -7.532 1.00 73.23 C ATOM 329 O ALA A 87 14.609 -1.283 -7.247 1.00 32.33 O ATOM 330 CB ALA A 87 11.681 -2.726 -6.474 1.00 2.01 C ATOM 0 H ALA A 87 10.427 -0.692 -6.770 1.00 32.03 H new ATOM 0 HA ALA A 87 12.844 -1.254 -5.476 1.00 14.14 H new ATOM 0 HB1 ALA A 87 12.427 -3.508 -6.334 1.00 2.01 H new ATOM 0 HB2 ALA A 87 10.942 -2.782 -5.675 1.00 2.01 H new ATOM 0 HB3 ALA A 87 11.186 -2.864 -7.435 1.00 2.01 H new ATOM 336 N ARG A 88 12.981 -1.114 -8.777 1.00 15.22 N ATOM 337 CA ARG A 88 13.888 -0.887 -9.897 1.00 12.12 C ATOM 338 C ARG A 88 14.657 0.429 -9.766 1.00 11.04 C ATOM 339 O ARG A 88 15.820 0.512 -10.149 1.00 52.15 O ATOM 340 CB ARG A 88 13.129 -0.920 -11.202 1.00 14.04 C ATOM 341 CG ARG A 88 12.724 -2.301 -11.646 1.00 51.11 C ATOM 342 CD ARG A 88 13.958 -3.155 -11.873 1.00 55.11 C ATOM 343 NE ARG A 88 13.696 -4.337 -12.681 1.00 2.30 N ATOM 344 CZ ARG A 88 14.463 -5.429 -12.696 1.00 60.44 C ATOM 345 NH1 ARG A 88 15.361 -5.643 -11.733 1.00 55.13 N ATOM 346 NH2 ARG A 88 14.299 -6.327 -13.655 1.00 3.11 N ATOM 0 H ARG A 88 11.996 -1.147 -9.038 1.00 15.22 H new ATOM 0 HA ARG A 88 14.622 -1.693 -9.884 1.00 12.12 H new ATOM 0 HB2 ARG A 88 12.234 -0.305 -11.105 1.00 14.04 H new ATOM 0 HB3 ARG A 88 13.745 -0.467 -11.979 1.00 14.04 H new ATOM 0 HG2 ARG A 88 12.086 -2.762 -10.892 1.00 51.11 H new ATOM 0 HG3 ARG A 88 12.140 -2.240 -12.564 1.00 51.11 H new ATOM 0 HD2 ARG A 88 14.725 -2.552 -12.360 1.00 55.11 H new ATOM 0 HD3 ARG A 88 14.361 -3.464 -10.908 1.00 55.11 H new ATOM 0 HE ARG A 88 12.868 -4.330 -13.277 1.00 2.30 H new ATOM 0 HH11 ARG A 88 15.467 -4.969 -10.975 1.00 55.13 H new ATOM 0 HH12 ARG A 88 15.942 -6.481 -11.754 1.00 55.13 H new ATOM 0 HH21 ARG A 88 13.591 -6.181 -14.375 1.00 3.11 H new ATOM 0 HH22 ARG A 88 14.881 -7.165 -13.674 1.00 3.11 H new ATOM 360 N ARG A 89 14.003 1.434 -9.209 1.00 63.01 N ATOM 361 CA ARG A 89 14.601 2.749 -8.973 1.00 54.23 C ATOM 362 C ARG A 89 15.795 2.600 -8.033 1.00 23.33 C ATOM 363 O ARG A 89 16.835 3.243 -8.210 1.00 34.33 O ATOM 364 CB ARG A 89 13.555 3.684 -8.355 1.00 45.04 C ATOM 365 CG ARG A 89 14.026 5.102 -8.097 1.00 5.34 C ATOM 366 CD ARG A 89 12.965 5.894 -7.347 1.00 14.43 C ATOM 367 NE ARG A 89 11.704 6.027 -8.100 1.00 42.30 N ATOM 368 CZ ARG A 89 10.497 6.189 -7.538 1.00 51.42 C ATOM 369 NH1 ARG A 89 10.373 6.208 -6.211 1.00 64.40 N ATOM 370 NH2 ARG A 89 9.422 6.327 -8.307 1.00 22.55 N ATOM 0 H ARG A 89 13.032 1.365 -8.903 1.00 63.01 H new ATOM 0 HA ARG A 89 14.941 3.174 -9.917 1.00 54.23 H new ATOM 0 HB2 ARG A 89 12.689 3.721 -9.016 1.00 45.04 H new ATOM 0 HB3 ARG A 89 13.218 3.253 -7.412 1.00 45.04 H new ATOM 0 HG2 ARG A 89 14.950 5.084 -7.519 1.00 5.34 H new ATOM 0 HG3 ARG A 89 14.252 5.593 -9.043 1.00 5.34 H new ATOM 0 HD2 ARG A 89 12.762 5.407 -6.393 1.00 14.43 H new ATOM 0 HD3 ARG A 89 13.353 6.887 -7.121 1.00 14.43 H new ATOM 0 HE ARG A 89 11.753 5.993 -9.118 1.00 42.30 H new ATOM 0 HH11 ARG A 89 11.197 6.099 -5.620 1.00 64.40 H new ATOM 0 HH12 ARG A 89 9.454 6.331 -5.786 1.00 64.40 H new ATOM 0 HH21 ARG A 89 9.516 6.310 -9.323 1.00 22.55 H new ATOM 0 HH22 ARG A 89 8.503 6.450 -7.882 1.00 22.55 H new ATOM 384 N ASN A 90 15.634 1.739 -7.053 1.00 32.33 N ATOM 385 CA ASN A 90 16.697 1.429 -6.107 1.00 60.00 C ATOM 386 C ASN A 90 17.696 0.449 -6.710 1.00 41.31 C ATOM 387 O ASN A 90 18.897 0.481 -6.401 1.00 35.11 O ATOM 388 CB ASN A 90 16.126 0.888 -4.793 1.00 61.35 C ATOM 389 CG ASN A 90 15.509 1.974 -3.937 1.00 72.02 C ATOM 390 OD1 ASN A 90 16.176 2.578 -3.109 1.00 62.22 O ATOM 391 ND2 ASN A 90 14.251 2.226 -4.119 1.00 11.52 N ATOM 0 H ASN A 90 14.766 1.231 -6.885 1.00 32.33 H new ATOM 0 HA ASN A 90 17.226 2.356 -5.885 1.00 60.00 H new ATOM 0 HB2 ASN A 90 15.373 0.131 -5.012 1.00 61.35 H new ATOM 0 HB3 ASN A 90 16.920 0.395 -4.232 1.00 61.35 H new ATOM 0 HD21 ASN A 90 13.790 2.946 -3.563 1.00 11.52 H new ATOM 0 HD22 ASN A 90 13.722 1.704 -4.818 1.00 11.52 H new ATOM 551 N PRO A 101 8.496 -8.895 -3.243 1.00 0.40 N ATOM 552 CA PRO A 101 8.987 -9.205 -1.904 1.00 62.51 C ATOM 553 C PRO A 101 8.327 -8.345 -0.841 1.00 50.33 C ATOM 554 O PRO A 101 8.297 -7.119 -0.943 1.00 23.12 O ATOM 555 CB PRO A 101 10.489 -8.928 -1.993 1.00 71.14 C ATOM 556 CG PRO A 101 10.803 -9.024 -3.434 1.00 74.41 C ATOM 557 CD PRO A 101 9.591 -8.500 -4.140 1.00 52.33 C ATOM 0 HA PRO A 101 8.762 -10.230 -1.610 1.00 62.51 H new ATOM 0 HB2 PRO A 101 10.734 -7.942 -1.599 1.00 71.14 H new ATOM 0 HB3 PRO A 101 11.061 -9.653 -1.414 1.00 71.14 H new ATOM 0 HG2 PRO A 101 11.687 -8.438 -3.683 1.00 74.41 H new ATOM 0 HG3 PRO A 101 11.012 -10.054 -3.723 1.00 74.41 H new ATOM 0 HD2 PRO A 101 9.636 -7.419 -4.272 1.00 52.33 H new ATOM 0 HD3 PRO A 101 9.480 -8.938 -5.132 1.00 52.33 H new ATOM 565 N ALA A 102 7.789 -9.004 0.171 1.00 33.00 N ATOM 566 CA ALA A 102 7.107 -8.352 1.289 1.00 55.30 C ATOM 567 C ALA A 102 8.064 -7.417 2.017 1.00 74.12 C ATOM 568 O ALA A 102 7.672 -6.363 2.516 1.00 51.22 O ATOM 569 CB ALA A 102 6.543 -9.397 2.240 1.00 24.34 C ATOM 0 H ALA A 102 7.811 -10.021 0.245 1.00 33.00 H new ATOM 0 HA ALA A 102 6.279 -7.759 0.901 1.00 55.30 H new ATOM 0 HB1 ALA A 102 6.038 -8.900 3.068 1.00 24.34 H new ATOM 0 HB2 ALA A 102 5.832 -10.028 1.707 1.00 24.34 H new ATOM 0 HB3 ALA A 102 7.355 -10.013 2.627 1.00 24.34 H new ATOM 575 N ASP A 103 9.323 -7.806 2.031 1.00 54.32 N ATOM 576 CA ASP A 103 10.410 -6.999 2.572 1.00 71.43 C ATOM 577 C ASP A 103 10.544 -5.706 1.810 1.00 10.12 C ATOM 578 O ASP A 103 10.740 -4.629 2.396 1.00 65.13 O ATOM 579 CB ASP A 103 11.734 -7.761 2.508 1.00 22.15 C ATOM 580 CG ASP A 103 11.958 -8.496 1.213 1.00 60.12 C ATOM 581 OD1 ASP A 103 12.705 -7.998 0.353 1.00 53.33 O ATOM 582 OD2 ASP A 103 11.364 -9.598 1.033 1.00 13.03 O ATOM 0 H ASP A 103 9.630 -8.706 1.662 1.00 54.32 H new ATOM 0 HA ASP A 103 10.173 -6.779 3.613 1.00 71.43 H new ATOM 0 HB2 ASP A 103 12.553 -7.058 2.661 1.00 22.15 H new ATOM 0 HB3 ASP A 103 11.770 -8.476 3.330 1.00 22.15 H new ATOM 587 N VAL A 104 10.400 -5.808 0.514 1.00 54.04 N ATOM 588 CA VAL A 104 10.480 -4.670 -0.368 1.00 34.11 C ATOM 589 C VAL A 104 9.238 -3.788 -0.204 1.00 25.02 C ATOM 590 O VAL A 104 9.322 -2.563 -0.247 1.00 75.51 O ATOM 591 CB VAL A 104 10.655 -5.169 -1.813 1.00 24.12 C ATOM 592 CG1 VAL A 104 10.245 -4.130 -2.851 1.00 54.00 C ATOM 593 CG2 VAL A 104 12.100 -5.572 -2.042 1.00 23.13 C ATOM 0 H VAL A 104 10.222 -6.691 0.036 1.00 54.04 H new ATOM 0 HA VAL A 104 11.343 -4.053 -0.115 1.00 34.11 H new ATOM 0 HB VAL A 104 9.995 -6.027 -1.938 1.00 24.12 H new ATOM 0 HG11 VAL A 104 10.390 -4.538 -3.851 1.00 54.00 H new ATOM 0 HG12 VAL A 104 9.195 -3.873 -2.713 1.00 54.00 H new ATOM 0 HG13 VAL A 104 10.857 -3.236 -2.732 1.00 54.00 H new ATOM 0 HG21 VAL A 104 12.221 -5.925 -3.066 1.00 23.13 H new ATOM 0 HG22 VAL A 104 12.748 -4.712 -1.875 1.00 23.13 H new ATOM 0 HG23 VAL A 104 12.370 -6.369 -1.349 1.00 23.13 H new ATOM 603 N ILE A 105 8.104 -4.422 0.026 1.00 40.14 N ATOM 604 CA ILE A 105 6.856 -3.710 0.279 1.00 3.13 C ATOM 605 C ILE A 105 6.981 -2.894 1.562 1.00 62.45 C ATOM 606 O ILE A 105 6.618 -1.720 1.602 1.00 22.34 O ATOM 607 CB ILE A 105 5.655 -4.688 0.379 1.00 51.11 C ATOM 608 CG1 ILE A 105 5.511 -5.448 -0.936 1.00 74.44 C ATOM 609 CG2 ILE A 105 4.363 -3.945 0.718 1.00 72.52 C ATOM 610 CD1 ILE A 105 4.391 -6.471 -0.961 1.00 12.55 C ATOM 0 H ILE A 105 8.017 -5.438 0.044 1.00 40.14 H new ATOM 0 HA ILE A 105 6.668 -3.041 -0.561 1.00 3.13 H new ATOM 0 HB ILE A 105 5.845 -5.396 1.186 1.00 51.11 H new ATOM 0 HG12 ILE A 105 5.345 -4.729 -1.738 1.00 74.44 H new ATOM 0 HG13 ILE A 105 6.452 -5.955 -1.151 1.00 74.44 H new ATOM 0 HG21 ILE A 105 3.540 -4.657 0.781 1.00 72.52 H new ATOM 0 HG22 ILE A 105 4.477 -3.436 1.675 1.00 72.52 H new ATOM 0 HG23 ILE A 105 4.150 -3.212 -0.060 1.00 72.52 H new ATOM 0 HD11 ILE A 105 4.366 -6.960 -1.935 1.00 12.55 H new ATOM 0 HD12 ILE A 105 4.562 -7.217 -0.185 1.00 12.55 H new ATOM 0 HD13 ILE A 105 3.439 -5.972 -0.781 1.00 12.55 H new ATOM 622 N ASP A 106 7.555 -3.511 2.583 1.00 51.02 N ATOM 623 CA ASP A 106 7.794 -2.850 3.863 1.00 42.32 C ATOM 624 C ASP A 106 8.707 -1.670 3.671 1.00 52.31 C ATOM 625 O ASP A 106 8.438 -0.576 4.176 1.00 10.01 O ATOM 626 CB ASP A 106 8.412 -3.816 4.873 1.00 22.24 C ATOM 627 CG ASP A 106 8.898 -3.117 6.134 1.00 12.15 C ATOM 628 OD1 ASP A 106 10.134 -2.984 6.307 1.00 1.23 O ATOM 629 OD2 ASP A 106 8.051 -2.691 6.972 1.00 3.25 O ATOM 0 H ASP A 106 7.869 -4.481 2.551 1.00 51.02 H new ATOM 0 HA ASP A 106 6.834 -2.510 4.252 1.00 42.32 H new ATOM 0 HB2 ASP A 106 7.675 -4.573 5.143 1.00 22.24 H new ATOM 0 HB3 ASP A 106 9.248 -4.337 4.406 1.00 22.24 H new ATOM 634 N ALA A 107 9.758 -1.898 2.907 1.00 11.02 N ATOM 635 CA ALA A 107 10.729 -0.883 2.579 1.00 32.41 C ATOM 636 C ALA A 107 10.058 0.288 1.865 1.00 60.53 C ATOM 637 O ALA A 107 10.270 1.435 2.227 1.00 2.43 O ATOM 638 CB ALA A 107 11.829 -1.482 1.724 1.00 45.15 C ATOM 0 H ALA A 107 9.960 -2.808 2.493 1.00 11.02 H new ATOM 0 HA ALA A 107 11.172 -0.503 3.499 1.00 32.41 H new ATOM 0 HB1 ALA A 107 12.560 -0.711 1.479 1.00 45.15 H new ATOM 0 HB2 ALA A 107 12.320 -2.286 2.273 1.00 45.15 H new ATOM 0 HB3 ALA A 107 11.399 -1.880 0.805 1.00 45.15 H new ATOM 644 N TYR A 108 9.225 -0.022 0.879 1.00 24.13 N ATOM 645 CA TYR A 108 8.478 0.980 0.125 1.00 71.12 C ATOM 646 C TYR A 108 7.549 1.766 1.041 1.00 41.22 C ATOM 647 O TYR A 108 7.485 2.986 0.973 1.00 11.34 O ATOM 648 CB TYR A 108 7.666 0.306 -0.999 1.00 33.44 C ATOM 649 CG TYR A 108 6.799 1.258 -1.806 1.00 70.34 C ATOM 650 CD1 TYR A 108 5.463 1.482 -1.476 1.00 0.35 C ATOM 651 CD2 TYR A 108 7.317 1.929 -2.890 1.00 43.13 C ATOM 652 CE1 TYR A 108 4.684 2.351 -2.212 1.00 72.44 C ATOM 653 CE2 TYR A 108 6.550 2.796 -3.633 1.00 40.32 C ATOM 654 CZ TYR A 108 5.233 3.006 -3.293 1.00 71.05 C ATOM 655 OH TYR A 108 4.465 3.879 -4.029 1.00 75.34 O ATOM 0 H TYR A 108 9.047 -0.980 0.578 1.00 24.13 H new ATOM 0 HA TYR A 108 9.192 1.674 -0.319 1.00 71.12 H new ATOM 0 HB2 TYR A 108 8.355 -0.200 -1.675 1.00 33.44 H new ATOM 0 HB3 TYR A 108 7.029 -0.462 -0.560 1.00 33.44 H new ATOM 0 HD1 TYR A 108 5.031 0.967 -0.631 1.00 0.35 H new ATOM 0 HD2 TYR A 108 8.350 1.771 -3.164 1.00 43.13 H new ATOM 0 HE1 TYR A 108 3.651 2.517 -1.943 1.00 72.44 H new ATOM 0 HE2 TYR A 108 6.980 3.310 -4.480 1.00 40.32 H new ATOM 0 HH TYR A 108 5.004 4.257 -4.755 1.00 75.34 H new ATOM 665 N HIS A 109 6.841 1.062 1.894 1.00 15.45 N ATOM 666 CA HIS A 109 5.908 1.683 2.827 1.00 12.30 C ATOM 667 C HIS A 109 6.602 2.482 3.918 1.00 15.34 C ATOM 668 O HIS A 109 6.007 3.370 4.519 1.00 64.02 O ATOM 669 CB HIS A 109 4.934 0.660 3.418 1.00 2.30 C ATOM 670 CG HIS A 109 3.804 0.296 2.503 1.00 71.35 C ATOM 671 ND1 HIS A 109 2.515 0.742 2.672 1.00 3.12 N ATOM 672 CD2 HIS A 109 3.782 -0.492 1.403 1.00 74.20 C ATOM 673 CE1 HIS A 109 1.766 0.227 1.700 1.00 1.02 C ATOM 674 NE2 HIS A 109 2.489 -0.535 0.895 1.00 51.03 N ATOM 0 H HIS A 109 6.890 0.046 1.967 1.00 15.45 H new ATOM 0 HA HIS A 109 5.329 2.398 2.243 1.00 12.30 H new ATOM 0 HB2 HIS A 109 5.485 -0.244 3.676 1.00 2.30 H new ATOM 0 HB3 HIS A 109 4.523 1.058 4.346 1.00 2.30 H new ATOM 0 HD2 HIS A 109 4.635 -1.006 0.986 1.00 74.20 H new ATOM 0 HE1 HIS A 109 0.708 0.407 1.583 1.00 1.02 H new ATOM 0 HE2 HIS A 109 2.165 -1.047 0.074 1.00 51.03 H new ATOM 682 N ALA A 110 7.841 2.161 4.189 1.00 53.34 N ATOM 683 CA ALA A 110 8.608 2.914 5.152 1.00 62.43 C ATOM 684 C ALA A 110 9.256 4.111 4.477 1.00 73.22 C ATOM 685 O ALA A 110 9.498 5.135 5.111 1.00 3.12 O ATOM 686 CB ALA A 110 9.655 2.040 5.813 1.00 72.22 C ATOM 0 H ALA A 110 8.342 1.384 3.758 1.00 53.34 H new ATOM 0 HA ALA A 110 7.933 3.272 5.930 1.00 62.43 H new ATOM 0 HB1 ALA A 110 10.220 2.631 6.534 1.00 72.22 H new ATOM 0 HB2 ALA A 110 9.166 1.211 6.326 1.00 72.22 H new ATOM 0 HB3 ALA A 110 10.333 1.648 5.055 1.00 72.22 H new