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= 1.14 K(o=1.1,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -1.05 K(o=-1.1,f=0.22) USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.035 -0.692 -8.504 1.00 22.34 N ATOM 225 CA ALA A 81 2.870 -0.395 -9.667 1.00 4.44 C ATOM 226 C ALA A 81 3.972 0.593 -9.290 1.00 20.01 C ATOM 227 O ALA A 81 5.121 0.473 -9.738 1.00 11.42 O ATOM 228 CB ALA A 81 2.028 0.137 -10.816 1.00 10.24 C ATOM 0 HA ALA A 81 3.340 -1.320 -10.001 1.00 4.44 H new ATOM 0 HB1 ALA A 81 2.671 0.351 -11.670 1.00 10.24 H new ATOM 0 HB2 ALA A 81 1.285 -0.609 -11.099 1.00 10.24 H new ATOM 0 HB3 ALA A 81 1.523 1.051 -10.504 1.00 10.24 H new ATOM 234 N ALA A 82 3.615 1.530 -8.426 1.00 44.11 N ATOM 235 CA ALA A 82 4.540 2.514 -7.892 1.00 63.13 C ATOM 236 C ALA A 82 5.661 1.831 -7.126 1.00 21.34 C ATOM 237 O ALA A 82 6.810 2.225 -7.225 1.00 14.14 O ATOM 238 CB ALA A 82 3.807 3.484 -6.988 1.00 45.24 C ATOM 0 H ALA A 82 2.663 1.629 -8.072 1.00 44.11 H new ATOM 0 HA ALA A 82 4.975 3.067 -8.725 1.00 63.13 H new ATOM 0 HB1 ALA A 82 4.511 4.217 -6.594 1.00 45.24 H new ATOM 0 HB2 ALA A 82 3.031 3.996 -7.557 1.00 45.24 H new ATOM 0 HB3 ALA A 82 3.351 2.938 -6.162 1.00 45.24 H new ATOM 244 N ILE A 83 5.316 0.762 -6.407 1.00 50.22 N ATOM 245 CA ILE A 83 6.291 0.008 -5.624 1.00 22.44 C ATOM 246 C ILE A 83 7.274 -0.669 -6.570 1.00 72.02 C ATOM 247 O ILE A 83 8.466 -0.701 -6.317 1.00 23.34 O ATOM 248 CB ILE A 83 5.613 -1.066 -4.716 1.00 71.52 C ATOM 249 CG1 ILE A 83 4.571 -0.408 -3.797 1.00 44.34 C ATOM 250 CG2 ILE A 83 6.663 -1.816 -3.886 1.00 31.40 C ATOM 251 CD1 ILE A 83 3.888 -1.364 -2.836 1.00 73.45 C ATOM 0 H ILE A 83 4.364 0.399 -6.352 1.00 50.22 H new ATOM 0 HA ILE A 83 6.810 0.708 -4.969 1.00 22.44 H new ATOM 0 HB ILE A 83 5.106 -1.787 -5.357 1.00 71.52 H new ATOM 0 HG12 ILE A 83 5.058 0.380 -3.222 1.00 44.34 H new ATOM 0 HG13 ILE A 83 3.811 0.071 -4.414 1.00 44.34 H new ATOM 0 HG21 ILE A 83 6.169 -2.560 -3.260 1.00 31.40 H new ATOM 0 HG22 ILE A 83 7.367 -2.313 -4.553 1.00 31.40 H new ATOM 0 HG23 ILE A 83 7.200 -1.109 -3.254 1.00 31.40 H new ATOM 0 HD11 ILE A 83 3.169 -0.816 -2.227 1.00 73.45 H new ATOM 0 HD12 ILE A 83 3.369 -2.138 -3.401 1.00 73.45 H new ATOM 0 HD13 ILE A 83 4.635 -1.825 -2.190 1.00 73.45 H new ATOM 263 N ARG A 84 6.749 -1.161 -7.688 1.00 11.20 N ATOM 264 CA ARG A 84 7.561 -1.814 -8.715 1.00 42.23 C ATOM 265 C ARG A 84 8.568 -0.816 -9.274 1.00 12.33 C ATOM 266 O ARG A 84 9.752 -1.118 -9.409 1.00 24.43 O ATOM 267 CB ARG A 84 6.674 -2.339 -9.860 1.00 62.03 C ATOM 268 CG ARG A 84 5.576 -3.303 -9.428 1.00 53.31 C ATOM 269 CD ARG A 84 4.636 -3.647 -10.584 1.00 14.33 C ATOM 270 NE ARG A 84 5.289 -4.422 -11.644 1.00 30.23 N ATOM 271 CZ ARG A 84 5.177 -4.186 -12.962 1.00 44.13 C ATOM 272 NH1 ARG A 84 4.515 -3.139 -13.409 1.00 11.04 N ATOM 273 NH2 ARG A 84 5.746 -5.002 -13.819 1.00 22.44 N ATOM 0 H ARG A 84 5.754 -1.120 -7.909 1.00 11.20 H new ATOM 0 HA ARG A 84 8.082 -2.657 -8.262 1.00 42.23 H new ATOM 0 HB2 ARG A 84 6.214 -1.489 -10.363 1.00 62.03 H new ATOM 0 HB3 ARG A 84 7.308 -2.838 -10.593 1.00 62.03 H new ATOM 0 HG2 ARG A 84 6.026 -4.217 -9.041 1.00 53.31 H new ATOM 0 HG3 ARG A 84 5.003 -2.860 -8.613 1.00 53.31 H new ATOM 0 HD2 ARG A 84 3.787 -4.212 -10.199 1.00 14.33 H new ATOM 0 HD3 ARG A 84 4.239 -2.725 -11.008 1.00 14.33 H new ATOM 0 HE ARG A 84 5.877 -5.205 -11.357 1.00 30.23 H new ATOM 0 HH11 ARG A 84 4.078 -2.493 -12.752 1.00 11.04 H new ATOM 0 HH12 ARG A 84 4.439 -2.974 -14.413 1.00 11.04 H new ATOM 0 HH21 ARG A 84 6.270 -5.810 -13.483 1.00 22.44 H new ATOM 0 HH22 ARG A 84 5.664 -4.828 -14.821 1.00 22.44 H new ATOM 287 N GLU A 85 8.093 0.388 -9.554 1.00 41.54 N ATOM 288 CA GLU A 85 8.939 1.439 -10.105 1.00 61.01 C ATOM 289 C GLU A 85 9.961 1.903 -9.087 1.00 62.33 C ATOM 290 O GLU A 85 11.130 2.065 -9.414 1.00 10.44 O ATOM 291 CB GLU A 85 8.111 2.611 -10.610 1.00 0.34 C ATOM 292 CG GLU A 85 7.107 2.199 -11.646 1.00 65.45 C ATOM 293 CD GLU A 85 6.459 3.353 -12.343 1.00 73.34 C ATOM 294 OE1 GLU A 85 5.588 4.016 -11.757 1.00 53.23 O ATOM 295 OE2 GLU A 85 6.774 3.578 -13.526 1.00 73.30 O ATOM 0 H GLU A 85 7.122 0.664 -9.408 1.00 41.54 H new ATOM 0 HA GLU A 85 9.473 1.017 -10.957 1.00 61.01 H new ATOM 0 HB2 GLU A 85 7.593 3.075 -9.770 1.00 0.34 H new ATOM 0 HB3 GLU A 85 8.775 3.366 -11.031 1.00 0.34 H new ATOM 0 HG2 GLU A 85 7.599 1.568 -12.386 1.00 65.45 H new ATOM 0 HG3 GLU A 85 6.336 1.592 -11.172 1.00 65.45 H new ATOM 302 N TRP A 86 9.511 2.093 -7.857 1.00 21.31 N ATOM 303 CA TRP A 86 10.369 2.486 -6.742 1.00 15.52 C ATOM 304 C TRP A 86 11.470 1.440 -6.538 1.00 42.42 C ATOM 305 O TRP A 86 12.644 1.773 -6.295 1.00 32.23 O ATOM 306 CB TRP A 86 9.506 2.627 -5.473 1.00 21.34 C ATOM 307 CG TRP A 86 10.256 2.949 -4.213 1.00 54.02 C ATOM 308 CD1 TRP A 86 10.552 4.185 -3.722 1.00 63.14 C ATOM 309 CD2 TRP A 86 10.780 2.004 -3.271 1.00 22.12 C ATOM 310 NE1 TRP A 86 11.237 4.066 -2.539 1.00 20.32 N ATOM 311 CE2 TRP A 86 11.391 2.732 -2.242 1.00 52.04 C ATOM 312 CE3 TRP A 86 10.794 0.611 -3.214 1.00 42.01 C ATOM 313 CZ2 TRP A 86 12.011 2.109 -1.163 1.00 63.21 C ATOM 314 CZ3 TRP A 86 11.405 -0.002 -2.149 1.00 4.31 C ATOM 315 CH2 TRP A 86 12.008 0.745 -1.136 1.00 12.14 C ATOM 0 H TRP A 86 8.531 1.979 -7.598 1.00 21.31 H new ATOM 0 HA TRP A 86 10.846 3.442 -6.957 1.00 15.52 H new ATOM 0 HB2 TRP A 86 8.765 3.408 -5.644 1.00 21.34 H new ATOM 0 HB3 TRP A 86 8.959 1.696 -5.322 1.00 21.34 H new ATOM 0 HD1 TRP A 86 10.287 5.120 -4.194 1.00 63.14 H new ATOM 0 HE1 TRP A 86 11.577 4.842 -1.971 1.00 20.32 H new ATOM 0 HE3 TRP A 86 10.332 0.025 -3.994 1.00 42.01 H new ATOM 0 HZ2 TRP A 86 12.477 2.684 -0.376 1.00 63.21 H new ATOM 0 HZ3 TRP A 86 11.419 -1.080 -2.094 1.00 4.31 H new ATOM 0 HH2 TRP A 86 12.483 0.232 -0.313 1.00 12.14 H new ATOM 326 N ALA A 87 11.092 0.188 -6.658 1.00 63.24 N ATOM 327 CA ALA A 87 12.008 -0.914 -6.536 1.00 61.12 C ATOM 328 C ALA A 87 13.069 -0.836 -7.630 1.00 24.41 C ATOM 329 O ALA A 87 14.267 -0.893 -7.345 1.00 33.41 O ATOM 330 CB ALA A 87 11.243 -2.210 -6.634 1.00 30.42 C ATOM 0 H ALA A 87 10.129 -0.093 -6.845 1.00 63.24 H new ATOM 0 HA ALA A 87 12.509 -0.867 -5.569 1.00 61.12 H new ATOM 0 HB1 ALA A 87 11.934 -3.048 -6.542 1.00 30.42 H new ATOM 0 HB2 ALA A 87 10.505 -2.258 -5.833 1.00 30.42 H new ATOM 0 HB3 ALA A 87 10.736 -2.261 -7.598 1.00 30.42 H new ATOM 336 N ARG A 88 12.633 -0.660 -8.873 1.00 0.14 N ATOM 337 CA ARG A 88 13.562 -0.556 -10.006 1.00 42.43 C ATOM 338 C ARG A 88 14.450 0.674 -9.845 1.00 64.13 C ATOM 339 O ARG A 88 15.624 0.641 -10.167 1.00 63.44 O ATOM 340 CB ARG A 88 12.832 -0.448 -11.332 1.00 31.43 C ATOM 341 CG ARG A 88 11.867 -1.567 -11.654 1.00 34.03 C ATOM 342 CD ARG A 88 11.284 -1.381 -13.049 1.00 10.32 C ATOM 343 NE ARG A 88 10.852 0.012 -13.286 1.00 24.10 N ATOM 344 CZ ARG A 88 9.728 0.392 -13.907 1.00 61.44 C ATOM 345 NH1 ARG A 88 8.818 -0.505 -14.272 1.00 1.52 N ATOM 346 NH2 ARG A 88 9.509 1.679 -14.141 1.00 14.44 N ATOM 0 H ARG A 88 11.648 -0.586 -9.127 1.00 0.14 H new ATOM 0 HA ARG A 88 14.162 -1.466 -10.009 1.00 42.43 H new ATOM 0 HB2 ARG A 88 12.282 0.493 -11.345 1.00 31.43 H new ATOM 0 HB3 ARG A 88 13.574 -0.395 -12.129 1.00 31.43 H new ATOM 0 HG2 ARG A 88 12.380 -2.527 -11.592 1.00 34.03 H new ATOM 0 HG3 ARG A 88 11.064 -1.587 -10.917 1.00 34.03 H new ATOM 0 HD2 ARG A 88 12.029 -1.661 -13.794 1.00 10.32 H new ATOM 0 HD3 ARG A 88 10.435 -2.051 -13.180 1.00 10.32 H new ATOM 0 HE ARG A 88 11.466 0.752 -12.945 1.00 24.10 H new ATOM 0 HH11 ARG A 88 8.972 -1.495 -14.080 1.00 1.52 H new ATOM 0 HH12 ARG A 88 7.966 -0.204 -14.744 1.00 1.52 H new ATOM 0 HH21 ARG A 88 10.195 2.375 -13.848 1.00 14.44 H new ATOM 0 HH22 ARG A 88 8.654 1.973 -14.614 1.00 14.44 H new ATOM 360 N ARG A 89 13.860 1.752 -9.336 1.00 42.10 N ATOM 361 CA ARG A 89 14.554 3.014 -9.061 1.00 44.32 C ATOM 362 C ARG A 89 15.730 2.763 -8.113 1.00 34.33 C ATOM 363 O ARG A 89 16.851 3.235 -8.344 1.00 54.42 O ATOM 364 CB ARG A 89 13.568 3.990 -8.398 1.00 14.41 C ATOM 365 CG ARG A 89 14.118 5.376 -8.092 1.00 3.11 C ATOM 366 CD ARG A 89 13.131 6.183 -7.247 1.00 3.50 C ATOM 367 NE ARG A 89 11.811 6.333 -7.889 1.00 34.11 N ATOM 368 CZ ARG A 89 10.702 6.835 -7.293 1.00 42.32 C ATOM 369 NH1 ARG A 89 10.761 7.330 -6.050 1.00 3.22 N ATOM 370 NH2 ARG A 89 9.553 6.880 -7.962 1.00 73.11 N ATOM 0 H ARG A 89 12.869 1.777 -9.098 1.00 42.10 H new ATOM 0 HA ARG A 89 14.929 3.436 -9.994 1.00 44.32 H new ATOM 0 HB2 ARG A 89 12.700 4.099 -9.048 1.00 14.41 H new ATOM 0 HB3 ARG A 89 13.215 3.545 -7.467 1.00 14.41 H new ATOM 0 HG2 ARG A 89 15.067 5.286 -7.563 1.00 3.11 H new ATOM 0 HG3 ARG A 89 14.322 5.904 -9.023 1.00 3.11 H new ATOM 0 HD2 ARG A 89 13.005 5.695 -6.280 1.00 3.50 H new ATOM 0 HD3 ARG A 89 13.549 7.171 -7.054 1.00 3.50 H new ATOM 0 HE ARG A 89 11.726 6.035 -8.861 1.00 34.11 H new ATOM 0 HH11 ARG A 89 11.646 7.331 -5.543 1.00 3.22 H new ATOM 0 HH12 ARG A 89 9.921 7.706 -5.610 1.00 3.22 H new ATOM 0 HH21 ARG A 89 9.508 6.537 -8.922 1.00 73.11 H new ATOM 0 HH22 ARG A 89 8.717 7.257 -7.515 1.00 73.11 H new ATOM 384 N ASN A 90 15.466 1.988 -7.070 1.00 42.44 N ATOM 385 CA ASN A 90 16.480 1.640 -6.069 1.00 74.52 C ATOM 386 C ASN A 90 17.421 0.566 -6.568 1.00 42.03 C ATOM 387 O ASN A 90 18.534 0.410 -6.055 1.00 51.21 O ATOM 388 CB ASN A 90 15.843 1.218 -4.743 1.00 34.35 C ATOM 389 CG ASN A 90 15.342 2.385 -3.930 1.00 74.31 C ATOM 390 OD1 ASN A 90 16.069 2.957 -3.122 1.00 21.23 O ATOM 391 ND2 ASN A 90 14.114 2.742 -4.118 1.00 24.41 N ATOM 0 H ASN A 90 14.548 1.581 -6.889 1.00 42.44 H new ATOM 0 HA ASN A 90 17.065 2.543 -5.893 1.00 74.52 H new ATOM 0 HB2 ASN A 90 15.013 0.540 -4.945 1.00 34.35 H new ATOM 0 HB3 ASN A 90 16.574 0.661 -4.156 1.00 34.35 H new ATOM 0 HD21 ASN A 90 13.722 3.520 -3.587 1.00 24.41 H new ATOM 0 HD22 ASN A 90 13.537 2.246 -4.797 1.00 24.41 H new ATOM 551 N PRO A 101 7.840 -8.503 -3.848 1.00 33.41 N ATOM 552 CA PRO A 101 8.316 -8.881 -2.525 1.00 41.31 C ATOM 553 C PRO A 101 7.722 -8.020 -1.434 1.00 30.53 C ATOM 554 O PRO A 101 7.775 -6.783 -1.490 1.00 62.10 O ATOM 555 CB PRO A 101 9.828 -8.664 -2.605 1.00 33.41 C ATOM 556 CG PRO A 101 10.141 -8.766 -4.048 1.00 62.15 C ATOM 557 CD PRO A 101 8.958 -8.194 -4.754 1.00 50.02 C ATOM 0 HA PRO A 101 8.033 -9.903 -2.273 1.00 41.31 H new ATOM 0 HB2 PRO A 101 10.111 -7.690 -2.205 1.00 33.41 H new ATOM 0 HB3 PRO A 101 10.368 -9.415 -2.028 1.00 33.41 H new ATOM 0 HG2 PRO A 101 11.049 -8.214 -4.293 1.00 62.15 H new ATOM 0 HG3 PRO A 101 10.309 -9.802 -4.341 1.00 62.15 H new ATOM 0 HD2 PRO A 101 9.064 -7.121 -4.911 1.00 50.02 H new ATOM 0 HD3 PRO A 101 8.817 -8.647 -5.735 1.00 50.02 H new ATOM 565 N ALA A 102 7.174 -8.678 -0.442 1.00 31.32 N ATOM 566 CA ALA A 102 6.585 -8.038 0.713 1.00 31.55 C ATOM 567 C ALA A 102 7.652 -7.283 1.476 1.00 41.51 C ATOM 568 O ALA A 102 7.377 -6.243 2.080 1.00 23.24 O ATOM 569 CB ALA A 102 5.924 -9.067 1.606 1.00 72.22 C ATOM 0 H ALA A 102 7.123 -9.696 -0.413 1.00 31.32 H new ATOM 0 HA ALA A 102 5.822 -7.334 0.380 1.00 31.55 H new ATOM 0 HB1 ALA A 102 5.485 -8.570 2.471 1.00 72.22 H new ATOM 0 HB2 ALA A 102 5.142 -9.584 1.049 1.00 72.22 H new ATOM 0 HB3 ALA A 102 6.668 -9.789 1.941 1.00 72.22 H new ATOM 575 N ASP A 103 8.887 -7.797 1.407 1.00 52.11 N ATOM 576 CA ASP A 103 10.049 -7.139 2.031 1.00 3.31 C ATOM 577 C ASP A 103 10.191 -5.773 1.400 1.00 62.22 C ATOM 578 O ASP A 103 10.401 -4.762 2.088 1.00 53.43 O ATOM 579 CB ASP A 103 11.370 -7.892 1.768 1.00 12.13 C ATOM 580 CG ASP A 103 11.325 -9.383 1.983 1.00 3.42 C ATOM 581 OD1 ASP A 103 11.257 -10.123 0.977 1.00 0.22 O ATOM 582 OD2 ASP A 103 11.361 -9.850 3.133 1.00 50.40 O ATOM 0 H ASP A 103 9.110 -8.668 0.925 1.00 52.11 H new ATOM 0 HA ASP A 103 9.877 -7.106 3.107 1.00 3.31 H new ATOM 0 HB2 ASP A 103 11.678 -7.701 0.740 1.00 12.13 H new ATOM 0 HB3 ASP A 103 12.141 -7.473 2.415 1.00 12.13 H new ATOM 587 N VAL A 104 10.016 -5.748 0.077 1.00 63.42 N ATOM 588 CA VAL A 104 10.114 -4.521 -0.698 1.00 24.13 C ATOM 589 C VAL A 104 8.962 -3.586 -0.366 1.00 32.32 C ATOM 590 O VAL A 104 9.157 -2.395 -0.211 1.00 54.05 O ATOM 591 CB VAL A 104 10.178 -4.815 -2.230 1.00 35.04 C ATOM 592 CG1 VAL A 104 9.936 -3.558 -3.060 1.00 25.35 C ATOM 593 CG2 VAL A 104 11.533 -5.407 -2.581 1.00 5.00 C ATOM 0 H VAL A 104 9.804 -6.576 -0.480 1.00 63.42 H new ATOM 0 HA VAL A 104 11.046 -4.026 -0.425 1.00 24.13 H new ATOM 0 HB VAL A 104 9.387 -5.527 -2.466 1.00 35.04 H new ATOM 0 HG11 VAL A 104 9.989 -3.806 -4.120 1.00 25.35 H new ATOM 0 HG12 VAL A 104 8.950 -3.155 -2.831 1.00 25.35 H new ATOM 0 HG13 VAL A 104 10.696 -2.814 -2.823 1.00 25.35 H new ATOM 0 HG21 VAL A 104 11.575 -5.611 -3.651 1.00 5.00 H new ATOM 0 HG22 VAL A 104 12.319 -4.700 -2.316 1.00 5.00 H new ATOM 0 HG23 VAL A 104 11.679 -6.335 -2.029 1.00 5.00 H new ATOM 603 N ILE A 105 7.774 -4.143 -0.222 1.00 1.13 N ATOM 604 CA ILE A 105 6.589 -3.361 0.129 1.00 22.23 C ATOM 605 C ILE A 105 6.778 -2.677 1.488 1.00 53.34 C ATOM 606 O ILE A 105 6.497 -1.484 1.641 1.00 43.21 O ATOM 607 CB ILE A 105 5.314 -4.245 0.141 1.00 72.42 C ATOM 608 CG1 ILE A 105 5.119 -4.868 -1.244 1.00 63.21 C ATOM 609 CG2 ILE A 105 4.077 -3.429 0.552 1.00 45.14 C ATOM 610 CD1 ILE A 105 3.941 -5.823 -1.347 1.00 32.33 C ATOM 0 H ILE A 105 7.597 -5.140 -0.342 1.00 1.13 H new ATOM 0 HA ILE A 105 6.459 -2.593 -0.634 1.00 22.23 H new ATOM 0 HB ILE A 105 5.440 -5.038 0.878 1.00 72.42 H new ATOM 0 HG12 ILE A 105 4.986 -4.068 -1.973 1.00 63.21 H new ATOM 0 HG13 ILE A 105 6.028 -5.402 -1.519 1.00 63.21 H new ATOM 0 HG21 ILE A 105 3.199 -4.075 0.552 1.00 45.14 H new ATOM 0 HG22 ILE A 105 4.226 -3.020 1.551 1.00 45.14 H new ATOM 0 HG23 ILE A 105 3.928 -2.613 -0.155 1.00 45.14 H new ATOM 0 HD11 ILE A 105 3.879 -6.216 -2.362 1.00 32.33 H new ATOM 0 HD12 ILE A 105 4.078 -6.647 -0.646 1.00 32.33 H new ATOM 0 HD13 ILE A 105 3.020 -5.292 -1.107 1.00 32.33 H new ATOM 622 N ASP A 106 7.309 -3.411 2.451 1.00 73.30 N ATOM 623 CA ASP A 106 7.551 -2.845 3.774 1.00 14.22 C ATOM 624 C ASP A 106 8.629 -1.780 3.700 1.00 3.53 C ATOM 625 O ASP A 106 8.507 -0.726 4.302 1.00 23.12 O ATOM 626 CB ASP A 106 7.914 -3.932 4.786 1.00 12.45 C ATOM 627 CG ASP A 106 8.336 -3.368 6.126 1.00 32.01 C ATOM 628 OD1 ASP A 106 7.457 -2.978 6.939 1.00 75.02 O ATOM 629 OD2 ASP A 106 9.553 -3.317 6.398 1.00 3.33 O ATOM 0 H ASP A 106 7.579 -4.389 2.348 1.00 73.30 H new ATOM 0 HA ASP A 106 6.629 -2.377 4.120 1.00 14.22 H new ATOM 0 HB2 ASP A 106 7.057 -4.591 4.928 1.00 12.45 H new ATOM 0 HB3 ASP A 106 8.722 -4.542 4.383 1.00 12.45 H new ATOM 634 N ALA A 107 9.651 -2.042 2.901 1.00 4.41 N ATOM 635 CA ALA A 107 10.726 -1.083 2.677 1.00 14.31 C ATOM 636 C ALA A 107 10.170 0.194 2.031 1.00 22.31 C ATOM 637 O ALA A 107 10.517 1.299 2.421 1.00 44.01 O ATOM 638 CB ALA A 107 11.803 -1.703 1.807 1.00 71.02 C ATOM 0 H ALA A 107 9.761 -2.919 2.392 1.00 4.41 H new ATOM 0 HA ALA A 107 11.170 -0.815 3.636 1.00 14.31 H new ATOM 0 HB1 ALA A 107 12.602 -0.979 1.645 1.00 71.02 H new ATOM 0 HB2 ALA A 107 12.208 -2.585 2.303 1.00 71.02 H new ATOM 0 HB3 ALA A 107 11.374 -1.991 0.847 1.00 71.02 H new ATOM 644 N TYR A 108 9.277 0.013 1.072 1.00 4.11 N ATOM 645 CA TYR A 108 8.597 1.104 0.377 1.00 61.24 C ATOM 646 C TYR A 108 7.782 1.945 1.353 1.00 61.13 C ATOM 647 O TYR A 108 7.754 3.166 1.261 1.00 43.23 O ATOM 648 CB TYR A 108 7.691 0.518 -0.724 1.00 35.42 C ATOM 649 CG TYR A 108 6.805 1.514 -1.452 1.00 54.33 C ATOM 650 CD1 TYR A 108 7.279 2.231 -2.533 1.00 51.24 C ATOM 651 CD2 TYR A 108 5.481 1.711 -1.068 1.00 74.03 C ATOM 652 CE1 TYR A 108 6.471 3.117 -3.216 1.00 73.40 C ATOM 653 CE2 TYR A 108 4.668 2.597 -1.740 1.00 3.41 C ATOM 654 CZ TYR A 108 5.167 3.297 -2.815 1.00 35.24 C ATOM 655 OH TYR A 108 4.350 4.168 -3.501 1.00 43.14 O ATOM 0 H TYR A 108 8.996 -0.912 0.746 1.00 4.11 H new ATOM 0 HA TYR A 108 9.342 1.756 -0.078 1.00 61.24 H new ATOM 0 HB2 TYR A 108 8.322 0.017 -1.458 1.00 35.42 H new ATOM 0 HB3 TYR A 108 7.055 -0.246 -0.276 1.00 35.42 H new ATOM 0 HD1 TYR A 108 8.302 2.096 -2.850 1.00 51.24 H new ATOM 0 HD2 TYR A 108 5.085 1.159 -0.228 1.00 74.03 H new ATOM 0 HE1 TYR A 108 6.860 3.666 -4.061 1.00 73.40 H new ATOM 0 HE2 TYR A 108 3.645 2.742 -1.425 1.00 3.41 H new ATOM 0 HH TYR A 108 3.461 4.176 -3.088 1.00 43.14 H new ATOM 665 N HIS A 109 7.133 1.287 2.279 1.00 73.44 N ATOM 666 CA HIS A 109 6.325 1.973 3.265 1.00 20.33 C ATOM 667 C HIS A 109 7.158 2.587 4.386 1.00 44.34 C ATOM 668 O HIS A 109 6.752 3.580 4.994 1.00 5.23 O ATOM 669 CB HIS A 109 5.205 1.074 3.801 1.00 25.24 C ATOM 670 CG HIS A 109 4.055 0.937 2.845 1.00 2.31 C ATOM 671 ND1 HIS A 109 2.903 1.684 2.922 1.00 23.33 N ATOM 672 CD2 HIS A 109 3.902 0.139 1.764 1.00 60.55 C ATOM 673 CE1 HIS A 109 2.112 1.330 1.918 1.00 51.14 C ATOM 674 NE2 HIS A 109 2.668 0.396 1.178 1.00 73.42 N ATOM 0 H HIS A 109 7.146 0.272 2.374 1.00 73.44 H new ATOM 0 HA HIS A 109 5.850 2.809 2.752 1.00 20.33 H new ATOM 0 HB2 HIS A 109 5.611 0.086 4.016 1.00 25.24 H new ATOM 0 HB3 HIS A 109 4.840 1.481 4.744 1.00 25.24 H new ATOM 0 HD2 HIS A 109 4.624 -0.583 1.412 1.00 60.55 H new ATOM 0 HE1 HIS A 109 1.136 1.754 1.732 1.00 51.14 H new ATOM 0 HE2 HIS A 109 2.276 -0.047 0.347 1.00 73.42 H new ATOM 682 N ALA A 110 8.315 2.027 4.643 1.00 60.32 N ATOM 683 CA ALA A 110 9.203 2.550 5.670 1.00 12.22 C ATOM 684 C ALA A 110 10.026 3.727 5.155 1.00 33.03 C ATOM 685 O ALA A 110 10.359 4.643 5.904 1.00 21.25 O ATOM 686 CB ALA A 110 10.114 1.455 6.190 1.00 31.30 C ATOM 0 H ALA A 110 8.671 1.205 4.156 1.00 60.32 H new ATOM 0 HA ALA A 110 8.583 2.913 6.490 1.00 12.22 H new ATOM 0 HB1 ALA A 110 10.772 1.863 6.957 1.00 31.30 H new ATOM 0 HB2 ALA A 110 9.512 0.653 6.617 1.00 31.30 H new ATOM 0 HB3 ALA A 110 10.714 1.061 5.370 1.00 31.30 H new