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 K(o=1,f=-0.0012) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -1.28 K(o=-1.3,f=0.29) USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.389 -1.561 -8.621 1.00 60.40 N ATOM 225 CA ALA A 81 3.184 -1.144 -9.768 1.00 62.32 C ATOM 226 C ALA A 81 4.239 -0.144 -9.355 1.00 21.31 C ATOM 227 O ALA A 81 5.422 -0.295 -9.699 1.00 73.35 O ATOM 228 CB ALA A 81 2.300 -0.561 -10.857 1.00 33.32 C ATOM 0 HA ALA A 81 3.683 -2.027 -10.168 1.00 62.32 H new ATOM 0 HB1 ALA A 81 2.917 -0.257 -11.703 1.00 33.32 H new ATOM 0 HB2 ALA A 81 1.581 -1.313 -11.184 1.00 33.32 H new ATOM 0 HB3 ALA A 81 1.766 0.306 -10.467 1.00 33.32 H new ATOM 234 N ALA A 82 3.817 0.829 -8.560 1.00 12.23 N ATOM 235 CA ALA A 82 4.687 1.888 -8.076 1.00 12.21 C ATOM 236 C ALA A 82 5.789 1.323 -7.195 1.00 11.44 C ATOM 237 O ALA A 82 6.912 1.785 -7.237 1.00 51.53 O ATOM 238 CB ALA A 82 3.881 2.931 -7.325 1.00 73.31 C ATOM 0 H ALA A 82 2.854 0.905 -8.231 1.00 12.23 H new ATOM 0 HA ALA A 82 5.156 2.366 -8.936 1.00 12.21 H new ATOM 0 HB1 ALA A 82 4.546 3.718 -6.969 1.00 73.31 H new ATOM 0 HB2 ALA A 82 3.133 3.362 -7.991 1.00 73.31 H new ATOM 0 HB3 ALA A 82 3.384 2.464 -6.475 1.00 73.31 H new ATOM 244 N ILE A 83 5.457 0.296 -6.425 1.00 61.40 N ATOM 245 CA ILE A 83 6.426 -0.367 -5.559 1.00 40.34 C ATOM 246 C ILE A 83 7.553 -0.974 -6.402 1.00 65.43 C ATOM 247 O ILE A 83 8.722 -0.808 -6.095 1.00 44.32 O ATOM 248 CB ILE A 83 5.742 -1.459 -4.691 1.00 31.50 C ATOM 249 CG1 ILE A 83 4.643 -0.807 -3.843 1.00 11.31 C ATOM 250 CG2 ILE A 83 6.768 -2.169 -3.802 1.00 11.01 C ATOM 251 CD1 ILE A 83 3.796 -1.761 -3.042 1.00 24.10 C ATOM 0 H ILE A 83 4.518 -0.099 -6.382 1.00 61.40 H new ATOM 0 HA ILE A 83 6.852 0.376 -4.885 1.00 40.34 H new ATOM 0 HB ILE A 83 5.297 -2.212 -5.342 1.00 31.50 H new ATOM 0 HG12 ILE A 83 5.108 -0.098 -3.158 1.00 11.31 H new ATOM 0 HG13 ILE A 83 3.991 -0.234 -4.502 1.00 11.31 H new ATOM 0 HG21 ILE A 83 6.266 -2.929 -3.203 1.00 11.01 H new ATOM 0 HG22 ILE A 83 7.526 -2.641 -4.427 1.00 11.01 H new ATOM 0 HG23 ILE A 83 7.243 -1.442 -3.142 1.00 11.01 H new ATOM 0 HD11 ILE A 83 3.050 -1.200 -2.479 1.00 24.10 H new ATOM 0 HD12 ILE A 83 3.295 -2.456 -3.716 1.00 24.10 H new ATOM 0 HD13 ILE A 83 4.429 -2.318 -2.351 1.00 24.10 H new ATOM 263 N ARG A 84 7.175 -1.622 -7.494 1.00 71.11 N ATOM 264 CA ARG A 84 8.133 -2.223 -8.439 1.00 75.10 C ATOM 265 C ARG A 84 9.015 -1.146 -9.055 1.00 52.20 C ATOM 266 O ARG A 84 10.241 -1.287 -9.118 1.00 32.23 O ATOM 267 CB ARG A 84 7.375 -2.933 -9.552 1.00 34.31 C ATOM 268 CG ARG A 84 6.584 -4.138 -9.105 1.00 63.20 C ATOM 269 CD ARG A 84 5.427 -4.421 -10.056 1.00 70.10 C ATOM 270 NE ARG A 84 5.819 -4.651 -11.460 1.00 14.10 N ATOM 271 CZ ARG A 84 5.503 -3.823 -12.490 1.00 53.43 C ATOM 272 NH1 ARG A 84 5.266 -2.523 -12.272 1.00 62.34 N ATOM 273 NH2 ARG A 84 5.511 -4.286 -13.732 1.00 23.35 N ATOM 0 H ARG A 84 6.199 -1.751 -7.759 1.00 71.11 H new ATOM 0 HA ARG A 84 8.756 -2.934 -7.897 1.00 75.10 H new ATOM 0 HB2 ARG A 84 6.695 -2.222 -10.021 1.00 34.31 H new ATOM 0 HB3 ARG A 84 8.087 -3.245 -10.316 1.00 34.31 H new ATOM 0 HG2 ARG A 84 7.239 -5.008 -9.055 1.00 63.20 H new ATOM 0 HG3 ARG A 84 6.199 -3.971 -8.099 1.00 63.20 H new ATOM 0 HD2 ARG A 84 4.886 -5.297 -9.697 1.00 70.10 H new ATOM 0 HD3 ARG A 84 4.733 -3.581 -10.021 1.00 70.10 H new ATOM 0 HE ARG A 84 6.363 -5.487 -11.671 1.00 14.10 H new ATOM 0 HH11 ARG A 84 5.322 -2.146 -11.326 1.00 62.34 H new ATOM 0 HH12 ARG A 84 5.030 -1.910 -13.052 1.00 62.34 H new ATOM 0 HH21 ARG A 84 5.754 -5.260 -13.912 1.00 23.35 H new ATOM 0 HH22 ARG A 84 5.274 -3.668 -14.508 1.00 23.35 H new ATOM 287 N GLU A 85 8.383 -0.069 -9.472 1.00 31.32 N ATOM 288 CA GLU A 85 9.069 1.038 -10.106 1.00 62.54 C ATOM 289 C GLU A 85 10.024 1.734 -9.149 1.00 63.31 C ATOM 290 O GLU A 85 11.157 2.028 -9.517 1.00 44.44 O ATOM 291 CB GLU A 85 8.069 1.990 -10.757 1.00 50.41 C ATOM 292 CG GLU A 85 7.389 1.345 -11.950 1.00 61.12 C ATOM 293 CD GLU A 85 6.304 2.170 -12.583 1.00 14.05 C ATOM 294 OE1 GLU A 85 5.133 1.729 -12.574 1.00 72.45 O ATOM 295 OE2 GLU A 85 6.591 3.246 -13.130 1.00 11.21 O ATOM 0 H GLU A 85 7.376 0.064 -9.381 1.00 31.32 H new ATOM 0 HA GLU A 85 9.694 0.642 -10.906 1.00 62.54 H new ATOM 0 HB2 GLU A 85 7.318 2.288 -10.025 1.00 50.41 H new ATOM 0 HB3 GLU A 85 8.582 2.898 -11.075 1.00 50.41 H new ATOM 0 HG2 GLU A 85 8.144 1.124 -12.704 1.00 61.12 H new ATOM 0 HG3 GLU A 85 6.964 0.392 -11.636 1.00 61.12 H new ATOM 302 N TRP A 86 9.581 1.960 -7.929 1.00 3.14 N ATOM 303 CA TRP A 86 10.418 2.516 -6.871 1.00 30.41 C ATOM 304 C TRP A 86 11.588 1.577 -6.583 1.00 22.42 C ATOM 305 O TRP A 86 12.740 2.011 -6.454 1.00 4.30 O ATOM 306 CB TRP A 86 9.561 2.721 -5.604 1.00 22.01 C ATOM 307 CG TRP A 86 10.322 3.000 -4.329 1.00 3.24 C ATOM 308 CD1 TRP A 86 10.701 4.215 -3.835 1.00 35.10 C ATOM 309 CD2 TRP A 86 10.769 2.020 -3.374 1.00 70.01 C ATOM 310 NE1 TRP A 86 11.372 4.043 -2.644 1.00 33.43 N ATOM 311 CE2 TRP A 86 11.421 2.704 -2.343 1.00 71.52 C ATOM 312 CE3 TRP A 86 10.680 0.624 -3.304 1.00 50.53 C ATOM 313 CZ2 TRP A 86 11.986 2.039 -1.257 1.00 73.42 C ATOM 314 CZ3 TRP A 86 11.237 -0.025 -2.231 1.00 63.01 C ATOM 315 CH2 TRP A 86 11.880 0.682 -1.221 1.00 63.41 C ATOM 0 H TRP A 86 8.624 1.764 -7.636 1.00 3.14 H new ATOM 0 HA TRP A 86 10.822 3.477 -7.188 1.00 30.41 H new ATOM 0 HB2 TRP A 86 8.875 3.549 -5.783 1.00 22.01 H new ATOM 0 HB3 TRP A 86 8.952 1.830 -5.453 1.00 22.01 H new ATOM 0 HD1 TRP A 86 10.505 5.167 -4.306 1.00 35.10 H new ATOM 0 HE1 TRP A 86 11.769 4.791 -2.076 1.00 33.43 H new ATOM 0 HE3 TRP A 86 10.181 0.067 -4.083 1.00 50.53 H new ATOM 0 HZ2 TRP A 86 12.491 2.581 -0.471 1.00 73.42 H new ATOM 0 HZ3 TRP A 86 11.175 -1.101 -2.170 1.00 63.01 H new ATOM 0 HH2 TRP A 86 12.305 0.142 -0.388 1.00 63.41 H new ATOM 326 N ALA A 87 11.284 0.302 -6.500 1.00 14.23 N ATOM 327 CA ALA A 87 12.259 -0.724 -6.196 1.00 43.24 C ATOM 328 C ALA A 87 13.369 -0.753 -7.224 1.00 2.20 C ATOM 329 O ALA A 87 14.553 -0.647 -6.883 1.00 4.53 O ATOM 330 CB ALA A 87 11.573 -2.072 -6.117 1.00 2.22 C ATOM 0 H ALA A 87 10.340 -0.058 -6.643 1.00 14.23 H new ATOM 0 HA ALA A 87 12.712 -0.493 -5.232 1.00 43.24 H new ATOM 0 HB1 ALA A 87 12.310 -2.842 -5.888 1.00 2.22 H new ATOM 0 HB2 ALA A 87 10.816 -2.050 -5.333 1.00 2.22 H new ATOM 0 HB3 ALA A 87 11.099 -2.296 -7.073 1.00 2.22 H new ATOM 336 N ARG A 88 12.993 -0.849 -8.469 1.00 73.14 N ATOM 337 CA ARG A 88 13.943 -0.911 -9.558 1.00 53.53 C ATOM 338 C ARG A 88 14.677 0.414 -9.730 1.00 34.31 C ATOM 339 O ARG A 88 15.854 0.430 -10.117 1.00 61.33 O ATOM 340 CB ARG A 88 13.257 -1.360 -10.837 1.00 73.13 C ATOM 341 CG ARG A 88 12.714 -2.774 -10.747 1.00 34.22 C ATOM 342 CD ARG A 88 11.967 -3.181 -12.000 1.00 63.24 C ATOM 343 NE ARG A 88 12.812 -3.131 -13.207 1.00 75.55 N ATOM 344 CZ ARG A 88 12.852 -4.076 -14.155 1.00 21.30 C ATOM 345 NH1 ARG A 88 12.364 -5.291 -13.912 1.00 25.23 N ATOM 346 NH2 ARG A 88 13.466 -3.835 -15.306 1.00 24.21 N ATOM 0 H ARG A 88 12.017 -0.887 -8.764 1.00 73.14 H new ATOM 0 HA ARG A 88 14.700 -1.656 -9.314 1.00 53.53 H new ATOM 0 HB2 ARG A 88 12.440 -0.676 -11.065 1.00 73.13 H new ATOM 0 HB3 ARG A 88 13.964 -1.299 -11.664 1.00 73.13 H new ATOM 0 HG2 ARG A 88 13.537 -3.467 -10.576 1.00 34.22 H new ATOM 0 HG3 ARG A 88 12.048 -2.852 -9.888 1.00 34.22 H new ATOM 0 HD2 ARG A 88 11.579 -4.192 -11.875 1.00 63.24 H new ATOM 0 HD3 ARG A 88 11.108 -2.524 -12.135 1.00 63.24 H new ATOM 0 HE ARG A 88 13.412 -2.315 -13.329 1.00 75.55 H new ATOM 0 HH11 ARG A 88 11.958 -5.505 -13.001 1.00 25.23 H new ATOM 0 HH12 ARG A 88 12.396 -6.008 -14.637 1.00 25.23 H new ATOM 0 HH21 ARG A 88 13.908 -2.930 -15.469 1.00 24.21 H new ATOM 0 HH22 ARG A 88 13.497 -4.555 -16.028 1.00 24.21 H new ATOM 360 N ARG A 89 13.993 1.511 -9.401 1.00 72.22 N ATOM 361 CA ARG A 89 14.584 2.847 -9.428 1.00 32.51 C ATOM 362 C ARG A 89 15.700 2.928 -8.392 1.00 5.01 C ATOM 363 O ARG A 89 16.774 3.445 -8.672 1.00 25.32 O ATOM 364 CB ARG A 89 13.512 3.894 -9.129 1.00 12.33 C ATOM 365 CG ARG A 89 13.982 5.330 -9.142 1.00 52.31 C ATOM 366 CD ARG A 89 12.834 6.254 -8.790 1.00 70.10 C ATOM 367 NE ARG A 89 13.219 7.668 -8.775 1.00 24.23 N ATOM 368 CZ ARG A 89 12.347 8.693 -8.852 1.00 64.50 C ATOM 369 NH1 ARG A 89 11.042 8.449 -9.014 1.00 2.53 N ATOM 370 NH2 ARG A 89 12.781 9.947 -8.780 1.00 13.34 N ATOM 0 H ARG A 89 13.016 1.497 -9.109 1.00 72.22 H new ATOM 0 HA ARG A 89 14.998 3.042 -10.417 1.00 32.51 H new ATOM 0 HB2 ARG A 89 12.710 3.786 -9.859 1.00 12.33 H new ATOM 0 HB3 ARG A 89 13.083 3.680 -8.150 1.00 12.33 H new ATOM 0 HG2 ARG A 89 14.797 5.461 -8.430 1.00 52.31 H new ATOM 0 HG3 ARG A 89 14.375 5.584 -10.126 1.00 52.31 H new ATOM 0 HD2 ARG A 89 12.027 6.111 -9.508 1.00 70.10 H new ATOM 0 HD3 ARG A 89 12.442 5.980 -7.811 1.00 70.10 H new ATOM 0 HE ARG A 89 14.212 7.891 -8.701 1.00 24.23 H new ATOM 0 HH11 ARG A 89 10.707 7.488 -9.079 1.00 2.53 H new ATOM 0 HH12 ARG A 89 10.382 9.224 -9.072 1.00 2.53 H new ATOM 0 HH21 ARG A 89 13.777 10.136 -8.666 1.00 13.34 H new ATOM 0 HH22 ARG A 89 12.118 10.720 -8.839 1.00 13.34 H new ATOM 384 N ASN A 90 15.430 2.398 -7.201 1.00 3.11 N ATOM 385 CA ASN A 90 16.426 2.342 -6.126 1.00 22.30 C ATOM 386 C ASN A 90 17.575 1.474 -6.522 1.00 34.43 C ATOM 387 O ASN A 90 18.723 1.904 -6.528 1.00 32.34 O ATOM 388 CB ASN A 90 15.830 1.809 -4.818 1.00 15.03 C ATOM 389 CG ASN A 90 15.200 2.867 -3.951 1.00 64.13 C ATOM 390 OD1 ASN A 90 15.850 3.443 -3.081 1.00 75.23 O ATOM 391 ND2 ASN A 90 13.956 3.123 -4.157 1.00 3.21 N ATOM 0 H ASN A 90 14.525 1.998 -6.952 1.00 3.11 H new ATOM 0 HA ASN A 90 16.768 3.363 -5.960 1.00 22.30 H new ATOM 0 HB2 ASN A 90 15.080 1.055 -5.054 1.00 15.03 H new ATOM 0 HB3 ASN A 90 16.616 1.310 -4.250 1.00 15.03 H new ATOM 0 HD21 ASN A 90 13.479 3.823 -3.589 1.00 3.21 H new ATOM 0 HD22 ASN A 90 13.447 2.626 -4.888 1.00 3.21 H new ATOM 551 N PRO A 101 8.064 -9.047 -3.327 1.00 45.53 N ATOM 552 CA PRO A 101 8.502 -9.216 -1.949 1.00 63.44 C ATOM 553 C PRO A 101 7.798 -8.259 -1.008 1.00 43.12 C ATOM 554 O PRO A 101 7.862 -7.035 -1.181 1.00 15.22 O ATOM 555 CB PRO A 101 10.003 -8.900 -2.001 1.00 14.02 C ATOM 556 CG PRO A 101 10.393 -9.139 -3.411 1.00 4.21 C ATOM 557 CD PRO A 101 9.198 -8.776 -4.237 1.00 23.50 C ATOM 0 HA PRO A 101 8.279 -10.214 -1.572 1.00 63.44 H new ATOM 0 HB2 PRO A 101 10.201 -7.870 -1.705 1.00 14.02 H new ATOM 0 HB3 PRO A 101 10.566 -9.540 -1.321 1.00 14.02 H new ATOM 0 HG2 PRO A 101 11.256 -8.532 -3.685 1.00 4.21 H new ATOM 0 HG3 PRO A 101 10.673 -10.181 -3.567 1.00 4.21 H new ATOM 0 HD2 PRO A 101 9.225 -7.731 -4.547 1.00 23.50 H new ATOM 0 HD3 PRO A 101 9.138 -9.376 -5.145 1.00 23.50 H new ATOM 565 N ALA A 102 7.142 -8.828 -0.009 1.00 41.15 N ATOM 566 CA ALA A 102 6.446 -8.072 1.024 1.00 25.24 C ATOM 567 C ALA A 102 7.438 -7.202 1.767 1.00 44.34 C ATOM 568 O ALA A 102 7.118 -6.106 2.216 1.00 71.22 O ATOM 569 CB ALA A 102 5.733 -9.018 1.981 1.00 43.35 C ATOM 0 H ALA A 102 7.076 -9.839 0.110 1.00 41.15 H new ATOM 0 HA ALA A 102 5.695 -7.433 0.560 1.00 25.24 H new ATOM 0 HB1 ALA A 102 5.217 -8.440 2.748 1.00 43.35 H new ATOM 0 HB2 ALA A 102 5.008 -9.616 1.429 1.00 43.35 H new ATOM 0 HB3 ALA A 102 6.462 -9.676 2.453 1.00 43.35 H new ATOM 575 N ASP A 103 8.663 -7.695 1.843 1.00 64.51 N ATOM 576 CA ASP A 103 9.767 -6.972 2.443 1.00 21.40 C ATOM 577 C ASP A 103 10.082 -5.713 1.645 1.00 0.33 C ATOM 578 O ASP A 103 10.361 -4.660 2.216 1.00 74.21 O ATOM 579 CB ASP A 103 10.996 -7.864 2.539 1.00 64.22 C ATOM 580 CG ASP A 103 12.215 -7.132 3.040 1.00 63.01 C ATOM 581 OD1 ASP A 103 12.266 -6.776 4.229 1.00 12.24 O ATOM 582 OD2 ASP A 103 13.143 -6.906 2.247 1.00 22.41 O ATOM 0 H ASP A 103 8.919 -8.616 1.487 1.00 64.51 H new ATOM 0 HA ASP A 103 9.476 -6.674 3.450 1.00 21.40 H new ATOM 0 HB2 ASP A 103 10.781 -8.700 3.205 1.00 64.22 H new ATOM 0 HB3 ASP A 103 11.210 -8.286 1.557 1.00 64.22 H new ATOM 587 N VAL A 104 9.990 -5.813 0.327 1.00 52.12 N ATOM 588 CA VAL A 104 10.206 -4.657 -0.540 1.00 31.54 C ATOM 589 C VAL A 104 9.031 -3.692 -0.415 1.00 3.35 C ATOM 590 O VAL A 104 9.204 -2.477 -0.412 1.00 12.35 O ATOM 591 CB VAL A 104 10.439 -5.081 -2.023 1.00 52.50 C ATOM 592 CG1 VAL A 104 10.276 -3.900 -2.977 1.00 53.44 C ATOM 593 CG2 VAL A 104 11.834 -5.669 -2.176 1.00 60.03 C ATOM 0 H VAL A 104 9.768 -6.678 -0.167 1.00 52.12 H new ATOM 0 HA VAL A 104 11.114 -4.149 -0.215 1.00 31.54 H new ATOM 0 HB VAL A 104 9.689 -5.829 -2.279 1.00 52.50 H new ATOM 0 HG11 VAL A 104 10.446 -4.233 -4.001 1.00 53.44 H new ATOM 0 HG12 VAL A 104 9.267 -3.498 -2.889 1.00 53.44 H new ATOM 0 HG13 VAL A 104 10.999 -3.125 -2.723 1.00 53.44 H new ATOM 0 HG21 VAL A 104 11.993 -5.964 -3.213 1.00 60.03 H new ATOM 0 HG22 VAL A 104 12.576 -4.923 -1.893 1.00 60.03 H new ATOM 0 HG23 VAL A 104 11.934 -6.542 -1.531 1.00 60.03 H new ATOM 603 N ILE A 105 7.852 -4.251 -0.270 1.00 3.53 N ATOM 604 CA ILE A 105 6.640 -3.476 -0.070 1.00 44.22 C ATOM 605 C ILE A 105 6.737 -2.682 1.234 1.00 52.43 C ATOM 606 O ILE A 105 6.482 -1.479 1.261 1.00 73.24 O ATOM 607 CB ILE A 105 5.400 -4.405 -0.068 1.00 20.02 C ATOM 608 CG1 ILE A 105 5.287 -5.085 -1.439 1.00 44.03 C ATOM 609 CG2 ILE A 105 4.118 -3.638 0.286 1.00 34.55 C ATOM 610 CD1 ILE A 105 4.157 -6.089 -1.556 1.00 11.31 C ATOM 0 H ILE A 105 7.701 -5.260 -0.287 1.00 3.53 H new ATOM 0 HA ILE A 105 6.528 -2.770 -0.893 1.00 44.22 H new ATOM 0 HB ILE A 105 5.526 -5.166 0.702 1.00 20.02 H new ATOM 0 HG12 ILE A 105 5.153 -4.317 -2.201 1.00 44.03 H new ATOM 0 HG13 ILE A 105 6.228 -5.590 -1.658 1.00 44.03 H new ATOM 0 HG21 ILE A 105 3.270 -4.323 0.277 1.00 34.55 H new ATOM 0 HG22 ILE A 105 4.219 -3.199 1.278 1.00 34.55 H new ATOM 0 HG23 ILE A 105 3.953 -2.847 -0.446 1.00 34.55 H new ATOM 0 HD11 ILE A 105 4.154 -6.519 -2.558 1.00 11.31 H new ATOM 0 HD12 ILE A 105 4.297 -6.882 -0.822 1.00 11.31 H new ATOM 0 HD13 ILE A 105 3.206 -5.589 -1.373 1.00 11.31 H new ATOM 622 N ASP A 106 7.177 -3.342 2.285 1.00 32.35 N ATOM 623 CA ASP A 106 7.351 -2.694 3.584 1.00 23.43 C ATOM 624 C ASP A 106 8.423 -1.633 3.476 1.00 0.32 C ATOM 625 O ASP A 106 8.283 -0.548 4.012 1.00 11.01 O ATOM 626 CB ASP A 106 7.737 -3.707 4.655 1.00 4.22 C ATOM 627 CG ASP A 106 7.749 -3.108 6.048 1.00 41.12 C ATOM 628 OD1 ASP A 106 8.802 -2.613 6.501 1.00 51.33 O ATOM 629 OD2 ASP A 106 6.695 -3.143 6.729 1.00 33.24 O ATOM 0 H ASP A 106 7.424 -4.332 2.272 1.00 32.35 H new ATOM 0 HA ASP A 106 6.404 -2.238 3.873 1.00 23.43 H new ATOM 0 HB2 ASP A 106 7.037 -4.542 4.629 1.00 4.22 H new ATOM 0 HB3 ASP A 106 8.724 -4.111 4.429 1.00 4.22 H new ATOM 634 N ALA A 107 9.472 -1.949 2.731 1.00 4.32 N ATOM 635 CA ALA A 107 10.563 -1.027 2.474 1.00 34.02 C ATOM 636 C ALA A 107 10.041 0.227 1.777 1.00 32.14 C ATOM 637 O ALA A 107 10.415 1.342 2.134 1.00 72.24 O ATOM 638 CB ALA A 107 11.625 -1.697 1.621 1.00 33.42 C ATOM 0 H ALA A 107 9.589 -2.859 2.286 1.00 4.32 H new ATOM 0 HA ALA A 107 11.009 -0.738 3.426 1.00 34.02 H new ATOM 0 HB1 ALA A 107 12.438 -0.995 1.435 1.00 33.42 H new ATOM 0 HB2 ALA A 107 12.013 -2.572 2.143 1.00 33.42 H new ATOM 0 HB3 ALA A 107 11.188 -2.006 0.671 1.00 33.42 H new ATOM 644 N TYR A 108 9.171 0.022 0.802 1.00 64.31 N ATOM 645 CA TYR A 108 8.526 1.093 0.048 1.00 20.44 C ATOM 646 C TYR A 108 7.711 1.976 0.975 1.00 45.52 C ATOM 647 O TYR A 108 7.805 3.210 0.939 1.00 31.35 O ATOM 648 CB TYR A 108 7.614 0.478 -1.030 1.00 31.44 C ATOM 649 CG TYR A 108 6.787 1.471 -1.823 1.00 13.41 C ATOM 650 CD1 TYR A 108 5.461 1.732 -1.491 1.00 1.34 C ATOM 651 CD2 TYR A 108 7.327 2.136 -2.896 1.00 1.11 C ATOM 652 CE1 TYR A 108 4.713 2.629 -2.218 1.00 25.54 C ATOM 653 CE2 TYR A 108 6.587 3.035 -3.627 1.00 5.31 C ATOM 654 CZ TYR A 108 5.286 3.279 -3.287 1.00 4.12 C ATOM 655 OH TYR A 108 4.552 4.181 -4.019 1.00 22.11 O ATOM 0 H TYR A 108 8.885 -0.911 0.504 1.00 64.31 H new ATOM 0 HA TYR A 108 9.291 1.706 -0.428 1.00 20.44 H new ATOM 0 HB2 TYR A 108 8.232 -0.091 -1.724 1.00 31.44 H new ATOM 0 HB3 TYR A 108 6.939 -0.231 -0.550 1.00 31.44 H new ATOM 0 HD1 TYR A 108 5.013 1.223 -0.651 1.00 1.34 H new ATOM 0 HD2 TYR A 108 8.354 1.949 -3.171 1.00 1.11 H new ATOM 0 HE1 TYR A 108 3.684 2.822 -1.952 1.00 25.54 H new ATOM 0 HE2 TYR A 108 7.032 3.547 -4.467 1.00 5.31 H new ATOM 0 HH TYR A 108 5.108 4.549 -4.737 1.00 22.11 H new ATOM 665 N HIS A 109 6.930 1.337 1.811 1.00 41.13 N ATOM 666 CA HIS A 109 6.062 2.028 2.737 1.00 31.32 C ATOM 667 C HIS A 109 6.818 2.640 3.908 1.00 62.24 C ATOM 668 O HIS A 109 6.282 3.487 4.614 1.00 23.54 O ATOM 669 CB HIS A 109 4.921 1.118 3.225 1.00 14.52 C ATOM 670 CG HIS A 109 3.857 0.864 2.188 1.00 32.51 C ATOM 671 ND1 HIS A 109 2.676 1.569 2.106 1.00 44.34 N ATOM 672 CD2 HIS A 109 3.812 -0.040 1.184 1.00 72.15 C ATOM 673 CE1 HIS A 109 1.972 1.080 1.077 1.00 62.42 C ATOM 674 NE2 HIS A 109 2.621 0.101 0.486 1.00 74.00 N ATOM 0 H HIS A 109 6.877 0.320 1.870 1.00 41.13 H new ATOM 0 HA HIS A 109 5.620 2.857 2.184 1.00 31.32 H new ATOM 0 HB2 HIS A 109 5.341 0.163 3.542 1.00 14.52 H new ATOM 0 HB3 HIS A 109 4.459 1.570 4.103 1.00 14.52 H new ATOM 0 HD2 HIS A 109 4.584 -0.761 0.960 1.00 72.15 H new ATOM 0 HE1 HIS A 109 1.001 1.442 0.773 1.00 62.42 H new ATOM 0 HE2 HIS A 109 2.312 -0.443 -0.320 1.00 74.00 H new ATOM 682 N ALA A 110 8.036 2.201 4.137 1.00 53.52 N ATOM 683 CA ALA A 110 8.849 2.753 5.205 1.00 43.12 C ATOM 684 C ALA A 110 9.744 3.886 4.711 1.00 73.12 C ATOM 685 O ALA A 110 9.938 4.868 5.417 1.00 14.52 O ATOM 686 CB ALA A 110 9.688 1.670 5.867 1.00 52.15 C ATOM 0 H ALA A 110 8.488 1.462 3.599 1.00 53.52 H new ATOM 0 HA ALA A 110 8.164 3.167 5.945 1.00 43.12 H new ATOM 0 HB1 ALA A 110 10.288 2.110 6.664 1.00 52.15 H new ATOM 0 HB2 ALA A 110 9.032 0.907 6.286 1.00 52.15 H new ATOM 0 HB3 ALA A 110 10.346 1.216 5.126 1.00 52.15 H new