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= 0.883 K(o=0.88,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.718 K(o=-0.72,f=0.12) USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.436 -1.096 -9.190 1.00 54.31 N ATOM 225 CA ALA A 81 3.320 -0.565 -10.205 1.00 50.42 C ATOM 226 C ALA A 81 4.266 0.434 -9.599 1.00 53.44 C ATOM 227 O ALA A 81 5.460 0.382 -9.837 1.00 3.33 O ATOM 228 CB ALA A 81 2.515 0.073 -11.328 1.00 25.40 C ATOM 0 HA ALA A 81 3.904 -1.384 -10.624 1.00 50.42 H new ATOM 0 HB1 ALA A 81 3.194 0.468 -12.084 1.00 25.40 H new ATOM 0 HB2 ALA A 81 1.865 -0.676 -11.780 1.00 25.40 H new ATOM 0 HB3 ALA A 81 1.909 0.885 -10.925 1.00 25.40 H new ATOM 234 N ALA A 82 3.725 1.290 -8.752 1.00 51.02 N ATOM 235 CA ALA A 82 4.502 2.320 -8.085 1.00 4.31 C ATOM 236 C ALA A 82 5.578 1.711 -7.194 1.00 55.53 C ATOM 237 O ALA A 82 6.682 2.241 -7.101 1.00 71.34 O ATOM 238 CB ALA A 82 3.594 3.234 -7.286 1.00 13.01 C ATOM 0 H ALA A 82 2.735 1.291 -8.507 1.00 51.02 H new ATOM 0 HA ALA A 82 5.004 2.913 -8.850 1.00 4.31 H new ATOM 0 HB1 ALA A 82 4.192 4.000 -6.792 1.00 13.01 H new ATOM 0 HB2 ALA A 82 2.876 3.709 -7.955 1.00 13.01 H new ATOM 0 HB3 ALA A 82 3.060 2.651 -6.535 1.00 13.01 H new ATOM 244 N ILE A 83 5.268 0.575 -6.575 1.00 11.23 N ATOM 245 CA ILE A 83 6.227 -0.104 -5.728 1.00 33.35 C ATOM 246 C ILE A 83 7.322 -0.715 -6.597 1.00 13.12 C ATOM 247 O ILE A 83 8.502 -0.558 -6.310 1.00 2.33 O ATOM 248 CB ILE A 83 5.571 -1.200 -4.831 1.00 10.32 C ATOM 249 CG1 ILE A 83 4.489 -0.578 -3.931 1.00 61.13 C ATOM 250 CG2 ILE A 83 6.634 -1.902 -3.979 1.00 53.32 C ATOM 251 CD1 ILE A 83 3.818 -1.564 -2.986 1.00 20.25 C ATOM 0 H ILE A 83 4.362 0.112 -6.647 1.00 11.23 H new ATOM 0 HA ILE A 83 6.653 0.636 -5.051 1.00 33.35 H new ATOM 0 HB ILE A 83 5.102 -1.941 -5.478 1.00 10.32 H new ATOM 0 HG12 ILE A 83 4.938 0.223 -3.343 1.00 61.13 H new ATOM 0 HG13 ILE A 83 3.727 -0.121 -4.562 1.00 61.13 H new ATOM 0 HG21 ILE A 83 6.159 -2.663 -3.360 1.00 53.32 H new ATOM 0 HG22 ILE A 83 7.371 -2.372 -4.631 1.00 53.32 H new ATOM 0 HG23 ILE A 83 7.129 -1.171 -3.340 1.00 53.32 H new ATOM 0 HD11 ILE A 83 3.069 -1.044 -2.389 1.00 20.25 H new ATOM 0 HD12 ILE A 83 3.337 -2.352 -3.565 1.00 20.25 H new ATOM 0 HD13 ILE A 83 4.567 -2.003 -2.327 1.00 20.25 H new ATOM 263 N ARG A 84 6.917 -1.366 -7.689 1.00 53.32 N ATOM 264 CA ARG A 84 7.867 -1.983 -8.627 1.00 53.41 C ATOM 265 C ARG A 84 8.799 -0.938 -9.222 1.00 74.00 C ATOM 266 O ARG A 84 10.005 -1.158 -9.335 1.00 43.41 O ATOM 267 CB ARG A 84 7.150 -2.744 -9.757 1.00 64.11 C ATOM 268 CG ARG A 84 6.316 -3.915 -9.281 1.00 52.00 C ATOM 269 CD ARG A 84 5.660 -4.681 -10.433 1.00 53.11 C ATOM 270 NE ARG A 84 4.747 -3.844 -11.237 1.00 62.32 N ATOM 271 CZ ARG A 84 3.416 -4.048 -11.372 1.00 44.12 C ATOM 272 NH1 ARG A 84 2.806 -5.043 -10.709 1.00 12.25 N ATOM 273 NH2 ARG A 84 2.709 -3.265 -12.182 1.00 1.33 N ATOM 0 H ARG A 84 5.937 -1.482 -7.949 1.00 53.32 H new ATOM 0 HA ARG A 84 8.453 -2.702 -8.055 1.00 53.41 H new ATOM 0 HB2 ARG A 84 6.507 -2.049 -10.297 1.00 64.11 H new ATOM 0 HB3 ARG A 84 7.894 -3.106 -10.466 1.00 64.11 H new ATOM 0 HG2 ARG A 84 6.947 -4.596 -8.710 1.00 52.00 H new ATOM 0 HG3 ARG A 84 5.542 -3.553 -8.604 1.00 52.00 H new ATOM 0 HD2 ARG A 84 6.437 -5.087 -11.081 1.00 53.11 H new ATOM 0 HD3 ARG A 84 5.106 -5.529 -10.029 1.00 53.11 H new ATOM 0 HE ARG A 84 5.152 -3.048 -11.730 1.00 62.32 H new ATOM 0 HH11 ARG A 84 3.346 -5.654 -10.096 1.00 12.25 H new ATOM 0 HH12 ARG A 84 1.802 -5.188 -10.818 1.00 12.25 H new ATOM 0 HH21 ARG A 84 3.170 -2.515 -12.698 1.00 1.33 H new ATOM 0 HH22 ARG A 84 1.706 -3.414 -12.288 1.00 1.33 H new ATOM 287 N GLU A 85 8.248 0.203 -9.553 1.00 10.13 N ATOM 288 CA GLU A 85 9.008 1.271 -10.151 1.00 24.11 C ATOM 289 C GLU A 85 9.938 1.926 -9.155 1.00 22.55 C ATOM 290 O GLU A 85 11.064 2.239 -9.498 1.00 73.24 O ATOM 291 CB GLU A 85 8.101 2.271 -10.832 1.00 10.31 C ATOM 292 CG GLU A 85 7.388 1.679 -12.029 1.00 63.21 C ATOM 293 CD GLU A 85 6.478 2.647 -12.702 1.00 60.10 C ATOM 294 OE1 GLU A 85 6.970 3.587 -13.379 1.00 72.43 O ATOM 295 OE2 GLU A 85 5.260 2.483 -12.615 1.00 32.43 O ATOM 0 H GLU A 85 7.260 0.417 -9.415 1.00 10.13 H new ATOM 0 HA GLU A 85 9.642 0.834 -10.922 1.00 24.11 H new ATOM 0 HB2 GLU A 85 7.364 2.635 -10.117 1.00 10.31 H new ATOM 0 HB3 GLU A 85 8.688 3.132 -11.151 1.00 10.31 H new ATOM 0 HG2 GLU A 85 8.128 1.325 -12.747 1.00 63.21 H new ATOM 0 HG3 GLU A 85 6.813 0.810 -11.709 1.00 63.21 H new ATOM 302 N TRP A 86 9.473 2.113 -7.927 1.00 35.21 N ATOM 303 CA TRP A 86 10.312 2.636 -6.844 1.00 32.50 C ATOM 304 C TRP A 86 11.471 1.677 -6.597 1.00 30.00 C ATOM 305 O TRP A 86 12.649 2.080 -6.504 1.00 64.35 O ATOM 306 CB TRP A 86 9.466 2.798 -5.555 1.00 52.22 C ATOM 307 CG TRP A 86 10.251 3.103 -4.297 1.00 63.25 C ATOM 308 CD1 TRP A 86 10.630 4.326 -3.832 1.00 54.03 C ATOM 309 CD2 TRP A 86 10.726 2.147 -3.330 1.00 41.23 C ATOM 310 NE1 TRP A 86 11.325 4.191 -2.658 1.00 71.04 N ATOM 311 CE2 TRP A 86 11.399 2.863 -2.331 1.00 11.40 C ATOM 312 CE3 TRP A 86 10.657 0.755 -3.228 1.00 25.03 C ATOM 313 CZ2 TRP A 86 11.990 2.238 -1.240 1.00 63.02 C ATOM 314 CZ3 TRP A 86 11.244 0.141 -2.146 1.00 2.22 C ATOM 315 CH2 TRP A 86 11.905 0.882 -1.169 1.00 34.41 C ATOM 0 H TRP A 86 8.513 1.910 -7.649 1.00 35.21 H new ATOM 0 HA TRP A 86 10.708 3.612 -7.126 1.00 32.50 H new ATOM 0 HB2 TRP A 86 8.742 3.597 -5.714 1.00 52.22 H new ATOM 0 HB3 TRP A 86 8.899 1.881 -5.396 1.00 52.22 H new ATOM 0 HD1 TRP A 86 10.414 5.266 -4.318 1.00 54.03 H new ATOM 0 HE1 TRP A 86 11.723 4.957 -2.115 1.00 71.04 H new ATOM 0 HE3 TRP A 86 10.152 0.172 -3.984 1.00 25.03 H new ATOM 0 HZ2 TRP A 86 12.498 2.808 -0.476 1.00 63.02 H new ATOM 0 HZ3 TRP A 86 11.192 -0.934 -2.052 1.00 2.22 H new ATOM 0 HH2 TRP A 86 12.361 0.368 -0.336 1.00 34.41 H new ATOM 326 N ALA A 87 11.133 0.418 -6.530 1.00 4.15 N ATOM 327 CA ALA A 87 12.068 -0.634 -6.267 1.00 72.41 C ATOM 328 C ALA A 87 13.124 -0.717 -7.337 1.00 22.10 C ATOM 329 O ALA A 87 14.311 -0.738 -7.042 1.00 55.22 O ATOM 330 CB ALA A 87 11.334 -1.933 -6.159 1.00 44.11 C ATOM 0 H ALA A 87 10.176 0.091 -6.660 1.00 4.15 H new ATOM 0 HA ALA A 87 12.574 -0.418 -5.326 1.00 72.41 H new ATOM 0 HB1 ALA A 87 12.043 -2.736 -5.959 1.00 44.11 H new ATOM 0 HB2 ALA A 87 10.611 -1.876 -5.345 1.00 44.11 H new ATOM 0 HB3 ALA A 87 10.812 -2.135 -7.094 1.00 44.11 H new ATOM 336 N ARG A 88 12.706 -0.736 -8.571 1.00 15.00 N ATOM 337 CA ARG A 88 13.636 -0.844 -9.667 1.00 11.02 C ATOM 338 C ARG A 88 14.343 0.471 -9.945 1.00 54.21 C ATOM 339 O ARG A 88 15.384 0.493 -10.590 1.00 0.32 O ATOM 340 CB ARG A 88 12.972 -1.427 -10.893 1.00 2.45 C ATOM 341 CG ARG A 88 12.477 -2.845 -10.648 1.00 54.42 C ATOM 342 CD ARG A 88 11.891 -3.472 -11.885 1.00 51.04 C ATOM 343 NE ARG A 88 12.874 -3.563 -12.967 1.00 24.23 N ATOM 344 CZ ARG A 88 13.203 -4.688 -13.617 1.00 44.10 C ATOM 345 NH1 ARG A 88 12.783 -5.877 -13.176 1.00 32.34 N ATOM 346 NH2 ARG A 88 14.003 -4.621 -14.665 1.00 31.23 N ATOM 0 H ARG A 88 11.726 -0.678 -8.847 1.00 15.00 H new ATOM 0 HA ARG A 88 14.417 -1.544 -9.372 1.00 11.02 H new ATOM 0 HB2 ARG A 88 12.134 -0.795 -11.187 1.00 2.45 H new ATOM 0 HB3 ARG A 88 13.678 -1.427 -11.723 1.00 2.45 H new ATOM 0 HG2 ARG A 88 13.304 -3.458 -10.290 1.00 54.42 H new ATOM 0 HG3 ARG A 88 11.725 -2.833 -9.859 1.00 54.42 H new ATOM 0 HD2 ARG A 88 11.520 -4.469 -11.646 1.00 51.04 H new ATOM 0 HD3 ARG A 88 11.036 -2.885 -12.220 1.00 51.04 H new ATOM 0 HE ARG A 88 13.345 -2.703 -13.248 1.00 24.23 H new ATOM 0 HH11 ARG A 88 12.206 -5.935 -12.337 1.00 32.34 H new ATOM 0 HH12 ARG A 88 13.039 -6.727 -13.678 1.00 32.34 H new ATOM 0 HH21 ARG A 88 14.365 -3.719 -14.973 1.00 31.23 H new ATOM 0 HH22 ARG A 88 14.259 -5.472 -15.166 1.00 31.23 H new ATOM 360 N ARG A 89 13.787 1.563 -9.443 1.00 0.01 N ATOM 361 CA ARG A 89 14.450 2.861 -9.509 1.00 43.11 C ATOM 362 C ARG A 89 15.669 2.805 -8.587 1.00 64.20 C ATOM 363 O ARG A 89 16.758 3.261 -8.936 1.00 21.41 O ATOM 364 CB ARG A 89 13.491 3.975 -9.059 1.00 54.10 C ATOM 365 CG ARG A 89 14.034 5.395 -9.137 1.00 2.41 C ATOM 366 CD ARG A 89 13.002 6.385 -8.610 1.00 35.23 C ATOM 367 NE ARG A 89 13.471 7.779 -8.643 1.00 2.33 N ATOM 368 CZ ARG A 89 13.105 8.739 -7.768 1.00 12.12 C ATOM 369 NH1 ARG A 89 12.216 8.474 -6.808 1.00 30.11 N ATOM 370 NH2 ARG A 89 13.599 9.972 -7.891 1.00 2.22 N ATOM 0 H ARG A 89 12.876 1.578 -8.984 1.00 0.01 H new ATOM 0 HA ARG A 89 14.756 3.080 -10.532 1.00 43.11 H new ATOM 0 HB2 ARG A 89 12.589 3.918 -9.668 1.00 54.10 H new ATOM 0 HB3 ARG A 89 13.194 3.777 -8.029 1.00 54.10 H new ATOM 0 HG2 ARG A 89 14.953 5.473 -8.556 1.00 2.41 H new ATOM 0 HG3 ARG A 89 14.288 5.638 -10.169 1.00 2.41 H new ATOM 0 HD2 ARG A 89 12.091 6.300 -9.202 1.00 35.23 H new ATOM 0 HD3 ARG A 89 12.742 6.119 -7.585 1.00 35.23 H new ATOM 0 HE ARG A 89 14.122 8.040 -9.383 1.00 2.33 H new ATOM 0 HH11 ARG A 89 11.809 7.542 -6.733 1.00 30.11 H new ATOM 0 HH12 ARG A 89 11.943 9.204 -6.150 1.00 30.11 H new ATOM 0 HH21 ARG A 89 14.252 10.187 -8.645 1.00 2.22 H new ATOM 0 HH22 ARG A 89 13.324 10.700 -7.231 1.00 2.22 H new ATOM 384 N ASN A 90 15.465 2.205 -7.413 1.00 72.44 N ATOM 385 CA ASN A 90 16.547 1.991 -6.446 1.00 62.41 C ATOM 386 C ASN A 90 17.499 0.923 -6.928 1.00 62.52 C ATOM 387 O ASN A 90 18.712 1.055 -6.817 1.00 23.43 O ATOM 388 CB ASN A 90 16.008 1.589 -5.066 1.00 62.05 C ATOM 389 CG ASN A 90 15.487 2.743 -4.244 1.00 11.11 C ATOM 390 OD1 ASN A 90 16.243 3.386 -3.514 1.00 4.35 O ATOM 391 ND2 ASN A 90 14.218 3.004 -4.325 1.00 12.33 N ATOM 0 H ASN A 90 14.557 1.857 -7.106 1.00 72.44 H new ATOM 0 HA ASN A 90 17.075 2.940 -6.354 1.00 62.41 H new ATOM 0 HB2 ASN A 90 15.207 0.862 -5.199 1.00 62.05 H new ATOM 0 HB3 ASN A 90 16.802 1.091 -4.510 1.00 62.05 H new ATOM 0 HD21 ASN A 90 13.817 3.763 -3.773 1.00 12.33 H new ATOM 0 HD22 ASN A 90 13.622 2.451 -4.940 1.00 12.33 H new ATOM 551 N PRO A 101 8.461 -8.482 -3.869 1.00 13.32 N ATOM 552 CA PRO A 101 8.977 -8.858 -2.564 1.00 71.32 C ATOM 553 C PRO A 101 8.308 -8.060 -1.462 1.00 51.42 C ATOM 554 O PRO A 101 8.262 -6.830 -1.511 1.00 5.14 O ATOM 555 CB PRO A 101 10.462 -8.507 -2.650 1.00 31.02 C ATOM 556 CG PRO A 101 10.778 -8.586 -4.094 1.00 0.04 C ATOM 557 CD PRO A 101 9.542 -8.130 -4.803 1.00 74.04 C ATOM 0 HA PRO A 101 8.796 -9.907 -2.329 1.00 71.32 H new ATOM 0 HB2 PRO A 101 10.658 -7.510 -2.255 1.00 31.02 H new ATOM 0 HB3 PRO A 101 11.069 -9.204 -2.072 1.00 31.02 H new ATOM 0 HG2 PRO A 101 11.629 -7.953 -4.344 1.00 0.04 H new ATOM 0 HG3 PRO A 101 11.042 -9.603 -4.382 1.00 0.04 H new ATOM 0 HD2 PRO A 101 9.566 -7.059 -5.004 1.00 74.04 H new ATOM 0 HD3 PRO A 101 9.422 -8.631 -5.763 1.00 74.04 H new ATOM 565 N ALA A 102 7.779 -8.760 -0.487 1.00 45.34 N ATOM 566 CA ALA A 102 7.123 -8.154 0.659 1.00 13.34 C ATOM 567 C ALA A 102 8.121 -7.313 1.436 1.00 74.12 C ATOM 568 O ALA A 102 7.757 -6.313 2.067 1.00 3.43 O ATOM 569 CB ALA A 102 6.498 -9.215 1.543 1.00 22.52 C ATOM 0 H ALA A 102 7.789 -9.780 -0.462 1.00 45.34 H new ATOM 0 HA ALA A 102 6.321 -7.505 0.307 1.00 13.34 H new ATOM 0 HB1 ALA A 102 6.012 -8.739 2.395 1.00 22.52 H new ATOM 0 HB2 ALA A 102 5.759 -9.776 0.971 1.00 22.52 H new ATOM 0 HB3 ALA A 102 7.273 -9.894 1.900 1.00 22.52 H new ATOM 575 N ASP A 103 9.385 -7.716 1.356 1.00 64.33 N ATOM 576 CA ASP A 103 10.487 -6.957 1.921 1.00 55.20 C ATOM 577 C ASP A 103 10.577 -5.605 1.233 1.00 1.02 C ATOM 578 O ASP A 103 10.737 -4.568 1.885 1.00 74.34 O ATOM 579 CB ASP A 103 11.804 -7.725 1.769 1.00 13.30 C ATOM 580 CG ASP A 103 13.013 -6.911 2.181 1.00 71.13 C ATOM 581 OD1 ASP A 103 13.217 -6.679 3.388 1.00 4.43 O ATOM 582 OD2 ASP A 103 13.792 -6.509 1.300 1.00 20.04 O ATOM 0 H ASP A 103 9.671 -8.580 0.896 1.00 64.33 H new ATOM 0 HA ASP A 103 10.306 -6.805 2.985 1.00 55.20 H new ATOM 0 HB2 ASP A 103 11.761 -8.632 2.371 1.00 13.30 H new ATOM 0 HB3 ASP A 103 11.919 -8.037 0.731 1.00 13.30 H new ATOM 587 N VAL A 104 10.397 -5.618 -0.082 1.00 23.23 N ATOM 588 CA VAL A 104 10.403 -4.396 -0.875 1.00 20.32 C ATOM 589 C VAL A 104 9.182 -3.547 -0.543 1.00 3.23 C ATOM 590 O VAL A 104 9.286 -2.342 -0.393 1.00 33.30 O ATOM 591 CB VAL A 104 10.462 -4.701 -2.405 1.00 51.44 C ATOM 592 CG1 VAL A 104 10.087 -3.481 -3.231 1.00 2.32 C ATOM 593 CG2 VAL A 104 11.858 -5.153 -2.787 1.00 4.32 C ATOM 0 H VAL A 104 10.244 -6.468 -0.625 1.00 23.23 H new ATOM 0 HA VAL A 104 11.303 -3.837 -0.620 1.00 20.32 H new ATOM 0 HB VAL A 104 9.742 -5.493 -2.614 1.00 51.44 H new ATOM 0 HG11 VAL A 104 10.139 -3.729 -4.291 1.00 2.32 H new ATOM 0 HG12 VAL A 104 9.073 -3.170 -2.980 1.00 2.32 H new ATOM 0 HG13 VAL A 104 10.780 -2.668 -3.015 1.00 2.32 H new ATOM 0 HG21 VAL A 104 11.892 -5.364 -3.856 1.00 4.32 H new ATOM 0 HG22 VAL A 104 12.573 -4.365 -2.550 1.00 4.32 H new ATOM 0 HG23 VAL A 104 12.113 -6.055 -2.231 1.00 4.32 H new ATOM 603 N ILE A 105 8.044 -4.195 -0.402 1.00 65.22 N ATOM 604 CA ILE A 105 6.802 -3.518 -0.054 1.00 24.21 C ATOM 605 C ILE A 105 6.938 -2.812 1.299 1.00 44.44 C ATOM 606 O ILE A 105 6.632 -1.623 1.428 1.00 1.41 O ATOM 607 CB ILE A 105 5.614 -4.513 -0.024 1.00 32.44 C ATOM 608 CG1 ILE A 105 5.462 -5.177 -1.396 1.00 24.05 C ATOM 609 CG2 ILE A 105 4.326 -3.803 0.370 1.00 72.12 C ATOM 610 CD1 ILE A 105 4.366 -6.227 -1.479 1.00 13.34 C ATOM 0 H ILE A 105 7.949 -5.203 -0.524 1.00 65.22 H new ATOM 0 HA ILE A 105 6.600 -2.771 -0.821 1.00 24.21 H new ATOM 0 HB ILE A 105 5.817 -5.281 0.723 1.00 32.44 H new ATOM 0 HG12 ILE A 105 5.262 -4.404 -2.138 1.00 24.05 H new ATOM 0 HG13 ILE A 105 6.411 -5.640 -1.667 1.00 24.05 H new ATOM 0 HG21 ILE A 105 3.505 -4.520 0.385 1.00 72.12 H new ATOM 0 HG22 ILE A 105 4.441 -3.363 1.361 1.00 72.12 H new ATOM 0 HG23 ILE A 105 4.108 -3.017 -0.353 1.00 72.12 H new ATOM 0 HD11 ILE A 105 4.334 -6.641 -2.487 1.00 13.34 H new ATOM 0 HD12 ILE A 105 4.572 -7.025 -0.766 1.00 13.34 H new ATOM 0 HD13 ILE A 105 3.405 -5.769 -1.244 1.00 13.34 H new ATOM 622 N ASP A 106 7.477 -3.521 2.278 1.00 24.12 N ATOM 623 CA ASP A 106 7.655 -2.955 3.614 1.00 51.23 C ATOM 624 C ASP A 106 8.669 -1.830 3.572 1.00 64.12 C ATOM 625 O ASP A 106 8.517 -0.816 4.251 1.00 33.35 O ATOM 626 CB ASP A 106 8.082 -4.021 4.625 1.00 10.50 C ATOM 627 CG ASP A 106 8.183 -3.465 6.032 1.00 21.44 C ATOM 628 OD1 ASP A 106 7.141 -3.087 6.606 1.00 2.13 O ATOM 629 OD2 ASP A 106 9.291 -3.436 6.603 1.00 5.05 O ATOM 0 H ASP A 106 7.798 -4.484 2.178 1.00 24.12 H new ATOM 0 HA ASP A 106 6.694 -2.558 3.941 1.00 51.23 H new ATOM 0 HB2 ASP A 106 7.365 -4.842 4.611 1.00 10.50 H new ATOM 0 HB3 ASP A 106 9.046 -4.435 4.329 1.00 10.50 H new ATOM 634 N ALA A 107 9.678 -1.997 2.730 1.00 1.11 N ATOM 635 CA ALA A 107 10.695 -0.982 2.531 1.00 61.21 C ATOM 636 C ALA A 107 10.085 0.262 1.890 1.00 75.04 C ATOM 637 O ALA A 107 10.388 1.378 2.284 1.00 41.54 O ATOM 638 CB ALA A 107 11.825 -1.523 1.676 1.00 50.01 C ATOM 0 H ALA A 107 9.812 -2.838 2.168 1.00 1.11 H new ATOM 0 HA ALA A 107 11.103 -0.705 3.503 1.00 61.21 H new ATOM 0 HB1 ALA A 107 12.579 -0.748 1.537 1.00 50.01 H new ATOM 0 HB2 ALA A 107 12.276 -2.383 2.171 1.00 50.01 H new ATOM 0 HB3 ALA A 107 11.433 -1.827 0.705 1.00 50.01 H new ATOM 644 N TYR A 108 9.206 0.049 0.916 1.00 3.22 N ATOM 645 CA TYR A 108 8.489 1.126 0.230 1.00 23.03 C ATOM 646 C TYR A 108 7.645 1.910 1.216 1.00 11.10 C ATOM 647 O TYR A 108 7.550 3.135 1.135 1.00 25.34 O ATOM 648 CB TYR A 108 7.604 0.540 -0.896 1.00 72.41 C ATOM 649 CG TYR A 108 6.711 1.547 -1.622 1.00 25.04 C ATOM 650 CD1 TYR A 108 7.191 2.294 -2.681 1.00 11.35 C ATOM 651 CD2 TYR A 108 5.381 1.730 -1.247 1.00 25.32 C ATOM 652 CE1 TYR A 108 6.382 3.195 -3.351 1.00 2.32 C ATOM 653 CE2 TYR A 108 4.569 2.629 -1.908 1.00 72.31 C ATOM 654 CZ TYR A 108 5.074 3.359 -2.959 1.00 2.50 C ATOM 655 OH TYR A 108 4.264 4.253 -3.625 1.00 72.44 O ATOM 0 H TYR A 108 8.967 -0.882 0.576 1.00 3.22 H new ATOM 0 HA TYR A 108 9.216 1.805 -0.215 1.00 23.03 H new ATOM 0 HB2 TYR A 108 8.251 0.059 -1.630 1.00 72.41 H new ATOM 0 HB3 TYR A 108 6.972 -0.239 -0.469 1.00 72.41 H new ATOM 0 HD1 TYR A 108 8.218 2.172 -2.992 1.00 11.35 H new ATOM 0 HD2 TYR A 108 4.979 1.158 -0.424 1.00 25.32 H new ATOM 0 HE1 TYR A 108 6.776 3.767 -4.178 1.00 2.32 H new ATOM 0 HE2 TYR A 108 3.542 2.759 -1.602 1.00 72.31 H new ATOM 0 HH TYR A 108 3.370 4.247 -3.223 1.00 72.44 H new ATOM 665 N HIS A 109 7.037 1.200 2.140 1.00 41.35 N ATOM 666 CA HIS A 109 6.212 1.810 3.166 1.00 50.05 C ATOM 667 C HIS A 109 7.039 2.456 4.278 1.00 40.12 C ATOM 668 O HIS A 109 6.588 3.398 4.911 1.00 10.43 O ATOM 669 CB HIS A 109 5.195 0.805 3.733 1.00 65.42 C ATOM 670 CG HIS A 109 4.038 0.514 2.811 1.00 71.35 C ATOM 671 ND1 HIS A 109 2.728 0.802 3.116 1.00 44.32 N ATOM 672 CD2 HIS A 109 4.013 -0.058 1.580 1.00 14.35 C ATOM 673 CE1 HIS A 109 1.967 0.413 2.094 1.00 5.12 C ATOM 674 NE2 HIS A 109 2.699 -0.118 1.128 1.00 30.14 N ATOM 0 H HIS A 109 7.099 0.184 2.204 1.00 41.35 H new ATOM 0 HA HIS A 109 5.657 2.616 2.685 1.00 50.05 H new ATOM 0 HB2 HIS A 109 5.710 -0.129 3.958 1.00 65.42 H new ATOM 0 HB3 HIS A 109 4.807 1.190 4.676 1.00 65.42 H new ATOM 0 HD2 HIS A 109 4.877 -0.411 1.037 1.00 14.35 H new ATOM 0 HE1 HIS A 109 0.893 0.517 2.059 1.00 5.12 H new ATOM 0 HE2 HIS A 109 2.369 -0.493 0.239 1.00 30.14 H new ATOM 682 N ALA A 110 8.237 1.963 4.506 1.00 2.35 N ATOM 683 CA ALA A 110 9.088 2.519 5.552 1.00 1.41 C ATOM 684 C ALA A 110 9.878 3.734 5.058 1.00 42.20 C ATOM 685 O ALA A 110 10.075 4.702 5.794 1.00 35.55 O ATOM 686 CB ALA A 110 10.037 1.457 6.089 1.00 34.01 C ATOM 0 H ALA A 110 8.647 1.185 3.990 1.00 2.35 H new ATOM 0 HA ALA A 110 8.435 2.854 6.358 1.00 1.41 H new ATOM 0 HB1 ALA A 110 10.664 1.890 6.868 1.00 34.01 H new ATOM 0 HB2 ALA A 110 9.461 0.630 6.504 1.00 34.01 H new ATOM 0 HB3 ALA A 110 10.667 1.089 5.279 1.00 34.01 H new