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= -0.61 X(o=-0.61,f=-0.76) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.0656 F(o=-1.2,f=0.066) USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.235 -1.447 -8.347 1.00 42.30 N ATOM 225 CA ALA A 81 2.979 -1.102 -9.547 1.00 23.12 C ATOM 226 C ALA A 81 4.021 -0.051 -9.211 1.00 3.33 C ATOM 227 O ALA A 81 5.182 -0.123 -9.658 1.00 13.43 O ATOM 228 CB ALA A 81 2.049 -0.619 -10.643 1.00 60.32 C ATOM 0 HA ALA A 81 3.484 -1.993 -9.920 1.00 23.12 H new ATOM 0 HB1 ALA A 81 2.631 -0.367 -11.530 1.00 60.32 H new ATOM 0 HB2 ALA A 81 1.336 -1.406 -10.888 1.00 60.32 H new ATOM 0 HB3 ALA A 81 1.510 0.264 -10.300 1.00 60.32 H new ATOM 234 N ALA A 82 3.619 0.876 -8.356 1.00 51.33 N ATOM 235 CA ALA A 82 4.484 1.939 -7.888 1.00 31.42 C ATOM 236 C ALA A 82 5.643 1.356 -7.093 1.00 11.11 C ATOM 237 O ALA A 82 6.742 1.903 -7.096 1.00 54.04 O ATOM 238 CB ALA A 82 3.696 2.926 -7.045 1.00 23.44 C ATOM 0 H ALA A 82 2.677 0.909 -7.967 1.00 51.33 H new ATOM 0 HA ALA A 82 4.888 2.472 -8.749 1.00 31.42 H new ATOM 0 HB1 ALA A 82 4.358 3.720 -6.700 1.00 23.44 H new ATOM 0 HB2 ALA A 82 2.894 3.357 -7.644 1.00 23.44 H new ATOM 0 HB3 ALA A 82 3.269 2.410 -6.185 1.00 23.44 H new ATOM 244 N ILE A 83 5.393 0.218 -6.439 1.00 72.10 N ATOM 245 CA ILE A 83 6.418 -0.485 -5.677 1.00 40.45 C ATOM 246 C ILE A 83 7.464 -1.056 -6.637 1.00 31.22 C ATOM 247 O ILE A 83 8.651 -0.923 -6.410 1.00 41.43 O ATOM 248 CB ILE A 83 5.814 -1.628 -4.798 1.00 32.41 C ATOM 249 CG1 ILE A 83 4.773 -1.063 -3.824 1.00 12.35 C ATOM 250 CG2 ILE A 83 6.907 -2.371 -4.032 1.00 43.11 C ATOM 251 CD1 ILE A 83 4.205 -2.084 -2.853 1.00 12.01 C ATOM 0 H ILE A 83 4.480 -0.236 -6.425 1.00 72.10 H new ATOM 0 HA ILE A 83 6.885 0.231 -5.001 1.00 40.45 H new ATOM 0 HB ILE A 83 5.324 -2.339 -5.464 1.00 32.41 H new ATOM 0 HG12 ILE A 83 5.228 -0.252 -3.255 1.00 12.35 H new ATOM 0 HG13 ILE A 83 3.954 -0.630 -4.398 1.00 12.35 H new ATOM 0 HG21 ILE A 83 6.457 -3.160 -3.430 1.00 43.11 H new ATOM 0 HG22 ILE A 83 7.611 -2.811 -4.738 1.00 43.11 H new ATOM 0 HG23 ILE A 83 7.434 -1.673 -3.381 1.00 43.11 H new ATOM 0 HD11 ILE A 83 3.477 -1.601 -2.201 1.00 12.01 H new ATOM 0 HD12 ILE A 83 3.718 -2.884 -3.410 1.00 12.01 H new ATOM 0 HD13 ILE A 83 5.012 -2.501 -2.250 1.00 12.01 H new ATOM 263 N ARG A 84 6.992 -1.650 -7.733 1.00 14.12 N ATOM 264 CA ARG A 84 7.864 -2.215 -8.781 1.00 71.20 C ATOM 265 C ARG A 84 8.777 -1.137 -9.349 1.00 33.13 C ATOM 266 O ARG A 84 9.984 -1.322 -9.467 1.00 54.51 O ATOM 267 CB ARG A 84 7.016 -2.781 -9.924 1.00 3.01 C ATOM 268 CG ARG A 84 6.151 -3.966 -9.551 1.00 21.55 C ATOM 269 CD ARG A 84 5.131 -4.267 -10.643 1.00 51.14 C ATOM 270 NE ARG A 84 5.740 -4.555 -11.951 1.00 4.02 N ATOM 271 CZ ARG A 84 5.477 -3.875 -13.095 1.00 13.35 C ATOM 272 NH1 ARG A 84 4.778 -2.741 -13.065 1.00 31.43 N ATOM 273 NH2 ARG A 84 5.928 -4.329 -14.251 1.00 51.32 N ATOM 0 H ARG A 84 5.996 -1.757 -7.926 1.00 14.12 H new ATOM 0 HA ARG A 84 8.463 -3.007 -8.332 1.00 71.20 H new ATOM 0 HB2 ARG A 84 6.374 -1.988 -10.308 1.00 3.01 H new ATOM 0 HB3 ARG A 84 7.679 -3.076 -10.737 1.00 3.01 H new ATOM 0 HG2 ARG A 84 6.780 -4.841 -9.385 1.00 21.55 H new ATOM 0 HG3 ARG A 84 5.635 -3.762 -8.613 1.00 21.55 H new ATOM 0 HD2 ARG A 84 4.525 -5.120 -10.338 1.00 51.14 H new ATOM 0 HD3 ARG A 84 4.457 -3.416 -10.744 1.00 51.14 H new ATOM 0 HE ARG A 84 6.410 -5.323 -12.001 1.00 4.02 H new ATOM 0 HH11 ARG A 84 4.435 -2.377 -12.176 1.00 31.43 H new ATOM 0 HH12 ARG A 84 4.586 -2.237 -13.931 1.00 31.43 H new ATOM 0 HH21 ARG A 84 6.474 -5.190 -14.283 1.00 51.32 H new ATOM 0 HH22 ARG A 84 5.731 -3.818 -15.112 1.00 51.32 H new ATOM 287 N GLU A 85 8.189 -0.003 -9.658 1.00 54.51 N ATOM 288 CA GLU A 85 8.918 1.109 -10.250 1.00 13.54 C ATOM 289 C GLU A 85 9.925 1.692 -9.259 1.00 74.02 C ATOM 290 O GLU A 85 11.069 2.000 -9.618 1.00 24.34 O ATOM 291 CB GLU A 85 7.936 2.160 -10.745 1.00 13.20 C ATOM 292 CG GLU A 85 6.930 1.604 -11.747 1.00 45.42 C ATOM 293 CD GLU A 85 7.583 1.048 -12.995 1.00 12.23 C ATOM 294 OE1 GLU A 85 8.087 -0.094 -12.988 1.00 2.13 O ATOM 295 OE2 GLU A 85 7.598 1.747 -14.022 1.00 54.34 O ATOM 0 H GLU A 85 7.197 0.179 -9.509 1.00 54.51 H new ATOM 0 HA GLU A 85 9.489 0.748 -11.105 1.00 13.54 H new ATOM 0 HB2 GLU A 85 7.400 2.579 -9.894 1.00 13.20 H new ATOM 0 HB3 GLU A 85 8.489 2.978 -11.208 1.00 13.20 H new ATOM 0 HG2 GLU A 85 6.346 0.818 -11.269 1.00 45.42 H new ATOM 0 HG3 GLU A 85 6.233 2.393 -12.029 1.00 45.42 H new ATOM 302 N TRP A 86 9.505 1.800 -8.013 1.00 31.41 N ATOM 303 CA TRP A 86 10.357 2.255 -6.915 1.00 44.54 C ATOM 304 C TRP A 86 11.527 1.283 -6.745 1.00 25.41 C ATOM 305 O TRP A 86 12.694 1.684 -6.581 1.00 55.41 O ATOM 306 CB TRP A 86 9.507 2.303 -5.638 1.00 54.25 C ATOM 307 CG TRP A 86 10.228 2.656 -4.373 1.00 51.34 C ATOM 308 CD1 TRP A 86 10.434 3.895 -3.868 1.00 5.13 C ATOM 309 CD2 TRP A 86 10.798 1.740 -3.433 1.00 11.13 C ATOM 310 NE1 TRP A 86 11.109 3.817 -2.678 1.00 13.33 N ATOM 311 CE2 TRP A 86 11.342 2.499 -2.386 1.00 64.51 C ATOM 312 CE3 TRP A 86 10.899 0.353 -3.383 1.00 43.42 C ATOM 313 CZ2 TRP A 86 11.984 1.912 -1.298 1.00 50.22 C ATOM 314 CZ3 TRP A 86 11.534 -0.226 -2.314 1.00 61.13 C ATOM 315 CH2 TRP A 86 12.071 0.550 -1.282 1.00 64.34 C ATOM 0 H TRP A 86 8.553 1.573 -7.725 1.00 31.41 H new ATOM 0 HA TRP A 86 10.760 3.246 -7.123 1.00 44.54 H new ATOM 0 HB2 TRP A 86 8.705 3.026 -5.788 1.00 54.25 H new ATOM 0 HB3 TRP A 86 9.037 1.329 -5.503 1.00 54.25 H new ATOM 0 HD1 TRP A 86 10.112 4.814 -4.336 1.00 5.13 H new ATOM 0 HE1 TRP A 86 11.392 4.611 -2.103 1.00 13.33 H new ATOM 0 HE3 TRP A 86 10.485 -0.257 -4.172 1.00 43.42 H new ATOM 0 HZ2 TRP A 86 12.396 2.511 -0.499 1.00 50.22 H new ATOM 0 HZ3 TRP A 86 11.621 -1.302 -2.268 1.00 61.13 H new ATOM 0 HH2 TRP A 86 12.565 0.061 -0.455 1.00 64.34 H new ATOM 326 N ALA A 87 11.209 0.012 -6.825 1.00 5.15 N ATOM 327 CA ALA A 87 12.174 -1.046 -6.705 1.00 62.35 C ATOM 328 C ALA A 87 13.216 -0.952 -7.800 1.00 21.53 C ATOM 329 O ALA A 87 14.389 -1.134 -7.541 1.00 44.14 O ATOM 330 CB ALA A 87 11.485 -2.386 -6.736 1.00 24.11 C ATOM 0 H ALA A 87 10.256 -0.317 -6.978 1.00 5.15 H new ATOM 0 HA ALA A 87 12.684 -0.941 -5.748 1.00 62.35 H new ATOM 0 HB1 ALA A 87 12.227 -3.179 -6.644 1.00 24.11 H new ATOM 0 HB2 ALA A 87 10.780 -2.452 -5.908 1.00 24.11 H new ATOM 0 HB3 ALA A 87 10.949 -2.498 -7.679 1.00 24.11 H new ATOM 336 N ARG A 88 12.787 -0.639 -9.013 1.00 43.51 N ATOM 337 CA ARG A 88 13.714 -0.466 -10.132 1.00 74.54 C ATOM 338 C ARG A 88 14.530 0.805 -9.952 1.00 34.10 C ATOM 339 O ARG A 88 15.708 0.867 -10.311 1.00 4.11 O ATOM 340 CB ARG A 88 12.982 -0.363 -11.459 1.00 11.12 C ATOM 341 CG ARG A 88 12.112 -1.539 -11.824 1.00 42.53 C ATOM 342 CD ARG A 88 11.611 -1.404 -13.258 1.00 71.41 C ATOM 343 NE ARG A 88 10.786 -0.193 -13.479 1.00 53.52 N ATOM 344 CZ ARG A 88 11.198 0.944 -14.097 1.00 40.44 C ATOM 345 NH1 ARG A 88 12.487 1.138 -14.385 1.00 71.12 N ATOM 346 NH2 ARG A 88 10.323 1.896 -14.374 1.00 34.32 N ATOM 0 H ARG A 88 11.805 -0.499 -9.252 1.00 43.51 H new ATOM 0 HA ARG A 88 14.361 -1.343 -10.143 1.00 74.54 H new ATOM 0 HB2 ARG A 88 12.360 0.532 -11.440 1.00 11.12 H new ATOM 0 HB3 ARG A 88 13.720 -0.222 -12.249 1.00 11.12 H new ATOM 0 HG2 ARG A 88 12.677 -2.465 -11.715 1.00 42.53 H new ATOM 0 HG3 ARG A 88 11.265 -1.599 -11.140 1.00 42.53 H new ATOM 0 HD2 ARG A 88 12.466 -1.381 -13.934 1.00 71.41 H new ATOM 0 HD3 ARG A 88 11.025 -2.286 -13.515 1.00 71.41 H new ATOM 0 HE ARG A 88 9.825 -0.215 -13.137 1.00 53.52 H new ATOM 0 HH11 ARG A 88 13.177 0.427 -14.141 1.00 71.12 H new ATOM 0 HH12 ARG A 88 12.782 1.997 -14.849 1.00 71.12 H new ATOM 0 HH21 ARG A 88 9.342 1.775 -14.124 1.00 34.32 H new ATOM 0 HH22 ARG A 88 10.629 2.751 -14.838 1.00 34.32 H new ATOM 360 N ARG A 89 13.901 1.803 -9.348 1.00 20.03 N ATOM 361 CA ARG A 89 14.493 3.116 -9.144 1.00 45.41 C ATOM 362 C ARG A 89 15.659 2.990 -8.190 1.00 34.25 C ATOM 363 O ARG A 89 16.683 3.673 -8.308 1.00 54.04 O ATOM 364 CB ARG A 89 13.415 4.040 -8.566 1.00 1.23 C ATOM 365 CG ARG A 89 13.778 5.502 -8.425 1.00 54.25 C ATOM 366 CD ARG A 89 12.581 6.285 -7.904 1.00 14.01 C ATOM 367 NE ARG A 89 11.398 6.107 -8.767 1.00 73.40 N ATOM 368 CZ ARG A 89 10.147 5.904 -8.325 1.00 62.22 C ATOM 369 NH1 ARG A 89 9.858 6.004 -7.022 1.00 41.34 N ATOM 370 NH2 ARG A 89 9.177 5.635 -9.186 1.00 60.31 N ATOM 0 H ARG A 89 12.953 1.722 -8.981 1.00 20.03 H new ATOM 0 HA ARG A 89 14.860 3.531 -10.083 1.00 45.41 H new ATOM 0 HB2 ARG A 89 12.530 3.968 -9.199 1.00 1.23 H new ATOM 0 HB3 ARG A 89 13.135 3.663 -7.583 1.00 1.23 H new ATOM 0 HG2 ARG A 89 14.621 5.612 -7.743 1.00 54.25 H new ATOM 0 HG3 ARG A 89 14.094 5.902 -9.389 1.00 54.25 H new ATOM 0 HD2 ARG A 89 12.345 5.959 -6.891 1.00 14.01 H new ATOM 0 HD3 ARG A 89 12.835 7.344 -7.847 1.00 14.01 H new ATOM 0 HE ARG A 89 11.542 6.141 -9.776 1.00 73.40 H new ATOM 0 HH11 ARG A 89 10.592 6.237 -6.353 1.00 41.34 H new ATOM 0 HH12 ARG A 89 8.904 5.848 -6.698 1.00 41.34 H new ATOM 0 HH21 ARG A 89 9.381 5.582 -10.184 1.00 60.31 H new ATOM 0 HH22 ARG A 89 8.226 5.481 -8.851 1.00 60.31 H new ATOM 384 N ASN A 90 15.501 2.096 -7.272 1.00 14.30 N ATOM 385 CA ASN A 90 16.492 1.827 -6.262 1.00 61.53 C ATOM 386 C ASN A 90 17.409 0.691 -6.640 1.00 30.05 C ATOM 387 O ASN A 90 18.555 0.648 -6.213 1.00 2.12 O ATOM 388 CB ASN A 90 15.786 1.553 -4.974 1.00 45.40 C ATOM 389 CG ASN A 90 15.145 2.795 -4.433 1.00 3.43 C ATOM 390 OD1 ASN A 90 15.704 3.897 -4.527 1.00 10.34 O ATOM 391 ND2 ASN A 90 13.947 2.668 -4.005 1.00 65.13 N ATOM 0 H ASN A 90 14.666 1.516 -7.194 1.00 14.30 H new ATOM 0 HA ASN A 90 17.136 2.700 -6.157 1.00 61.53 H new ATOM 0 HB2 ASN A 90 15.027 0.786 -5.128 1.00 45.40 H new ATOM 0 HB3 ASN A 90 16.494 1.159 -4.245 1.00 45.40 H new ATOM 0 HD21 ASN A 90 13.415 3.492 -3.726 1.00 65.13 H new ATOM 0 HD22 ASN A 90 13.523 1.742 -3.943 1.00 65.13 H new ATOM 551 N PRO A 101 7.852 -8.731 -3.565 1.00 75.33 N ATOM 552 CA PRO A 101 8.509 -9.034 -2.284 1.00 10.32 C ATOM 553 C PRO A 101 7.982 -8.167 -1.148 1.00 60.13 C ATOM 554 O PRO A 101 8.009 -6.939 -1.228 1.00 43.55 O ATOM 555 CB PRO A 101 9.986 -8.723 -2.553 1.00 61.32 C ATOM 556 CG PRO A 101 10.123 -8.791 -4.030 1.00 10.05 C ATOM 557 CD PRO A 101 8.825 -8.286 -4.580 1.00 11.53 C ATOM 0 HA PRO A 101 8.330 -10.062 -1.968 1.00 10.32 H new ATOM 0 HB2 PRO A 101 10.258 -7.738 -2.175 1.00 61.32 H new ATOM 0 HB3 PRO A 101 10.638 -9.444 -2.061 1.00 61.32 H new ATOM 0 HG2 PRO A 101 10.958 -8.181 -4.374 1.00 10.05 H new ATOM 0 HG3 PRO A 101 10.317 -9.812 -4.359 1.00 10.05 H new ATOM 0 HD2 PRO A 101 8.827 -7.202 -4.692 1.00 11.53 H new ATOM 0 HD3 PRO A 101 8.609 -8.708 -5.562 1.00 11.53 H new ATOM 565 N ALA A 102 7.513 -8.818 -0.097 1.00 31.03 N ATOM 566 CA ALA A 102 6.976 -8.160 1.095 1.00 54.10 C ATOM 567 C ALA A 102 8.051 -7.327 1.765 1.00 21.35 C ATOM 568 O ALA A 102 7.765 -6.325 2.433 1.00 24.41 O ATOM 569 CB ALA A 102 6.426 -9.190 2.072 1.00 33.22 C ATOM 0 H ALA A 102 7.492 -9.836 -0.041 1.00 31.03 H new ATOM 0 HA ALA A 102 6.162 -7.503 0.788 1.00 54.10 H new ATOM 0 HB1 ALA A 102 6.031 -8.682 2.952 1.00 33.22 H new ATOM 0 HB2 ALA A 102 5.629 -9.757 1.592 1.00 33.22 H new ATOM 0 HB3 ALA A 102 7.224 -9.869 2.372 1.00 33.22 H new ATOM 575 N ASP A 103 9.292 -7.758 1.589 1.00 53.31 N ATOM 576 CA ASP A 103 10.455 -7.012 2.072 1.00 4.51 C ATOM 577 C ASP A 103 10.497 -5.693 1.373 1.00 60.43 C ATOM 578 O ASP A 103 10.627 -4.638 2.001 1.00 61.34 O ATOM 579 CB ASP A 103 11.771 -7.752 1.785 1.00 32.44 C ATOM 580 CG ASP A 103 11.948 -9.017 2.568 1.00 23.23 C ATOM 581 OD1 ASP A 103 11.554 -10.099 2.082 1.00 24.02 O ATOM 582 OD2 ASP A 103 12.489 -8.959 3.684 1.00 61.24 O ATOM 0 H ASP A 103 9.525 -8.628 1.111 1.00 53.31 H new ATOM 0 HA ASP A 103 10.357 -6.894 3.151 1.00 4.51 H new ATOM 0 HB2 ASP A 103 11.818 -7.987 0.722 1.00 32.44 H new ATOM 0 HB3 ASP A 103 12.605 -7.084 2.002 1.00 32.44 H new ATOM 587 N VAL A 104 10.310 -5.756 0.068 1.00 14.33 N ATOM 588 CA VAL A 104 10.322 -4.576 -0.759 1.00 24.04 C ATOM 589 C VAL A 104 9.144 -3.675 -0.419 1.00 64.51 C ATOM 590 O VAL A 104 9.287 -2.475 -0.361 1.00 63.11 O ATOM 591 CB VAL A 104 10.340 -4.954 -2.269 1.00 5.24 C ATOM 592 CG1 VAL A 104 10.028 -3.763 -3.156 1.00 52.33 C ATOM 593 CG2 VAL A 104 11.700 -5.530 -2.635 1.00 70.30 C ATOM 0 H VAL A 104 10.147 -6.624 -0.441 1.00 14.33 H new ATOM 0 HA VAL A 104 11.236 -4.019 -0.554 1.00 24.04 H new ATOM 0 HB VAL A 104 9.563 -5.700 -2.435 1.00 5.24 H new ATOM 0 HG11 VAL A 104 10.051 -4.072 -4.201 1.00 52.33 H new ATOM 0 HG12 VAL A 104 9.038 -3.378 -2.913 1.00 52.33 H new ATOM 0 HG13 VAL A 104 10.771 -2.982 -2.992 1.00 52.33 H new ATOM 0 HG21 VAL A 104 11.711 -5.794 -3.692 1.00 70.30 H new ATOM 0 HG22 VAL A 104 12.474 -4.788 -2.438 1.00 70.30 H new ATOM 0 HG23 VAL A 104 11.891 -6.421 -2.037 1.00 70.30 H new ATOM 603 N ILE A 105 8.009 -4.280 -0.145 1.00 44.31 N ATOM 604 CA ILE A 105 6.800 -3.549 0.211 1.00 73.24 C ATOM 605 C ILE A 105 6.979 -2.756 1.505 1.00 32.14 C ATOM 606 O ILE A 105 6.666 -1.565 1.552 1.00 73.21 O ATOM 607 CB ILE A 105 5.586 -4.495 0.340 1.00 22.43 C ATOM 608 CG1 ILE A 105 5.371 -5.218 -0.982 1.00 54.12 C ATOM 609 CG2 ILE A 105 4.330 -3.721 0.741 1.00 12.43 C ATOM 610 CD1 ILE A 105 4.203 -6.182 -0.989 1.00 72.23 C ATOM 0 H ILE A 105 7.892 -5.293 -0.161 1.00 44.31 H new ATOM 0 HA ILE A 105 6.610 -2.846 -0.600 1.00 73.24 H new ATOM 0 HB ILE A 105 5.787 -5.226 1.123 1.00 22.43 H new ATOM 0 HG12 ILE A 105 5.218 -4.477 -1.766 1.00 54.12 H new ATOM 0 HG13 ILE A 105 6.279 -5.766 -1.234 1.00 54.12 H new ATOM 0 HG21 ILE A 105 3.489 -4.410 0.825 1.00 12.43 H new ATOM 0 HG22 ILE A 105 4.495 -3.231 1.701 1.00 12.43 H new ATOM 0 HG23 ILE A 105 4.109 -2.969 -0.017 1.00 12.43 H new ATOM 0 HD11 ILE A 105 4.125 -6.652 -1.970 1.00 72.23 H new ATOM 0 HD12 ILE A 105 4.360 -6.949 -0.231 1.00 72.23 H new ATOM 0 HD13 ILE A 105 3.283 -5.640 -0.772 1.00 72.23 H new ATOM 622 N ASP A 106 7.518 -3.388 2.537 1.00 5.02 N ATOM 623 CA ASP A 106 7.677 -2.690 3.816 1.00 0.12 C ATOM 624 C ASP A 106 8.752 -1.630 3.696 1.00 23.40 C ATOM 625 O ASP A 106 8.617 -0.534 4.234 1.00 72.02 O ATOM 626 CB ASP A 106 7.975 -3.657 4.965 1.00 34.25 C ATOM 627 CG ASP A 106 7.979 -2.968 6.325 1.00 51.23 C ATOM 628 OD1 ASP A 106 6.893 -2.603 6.814 1.00 75.00 O ATOM 629 OD2 ASP A 106 9.050 -2.846 6.953 1.00 72.14 O ATOM 0 H ASP A 106 7.846 -4.354 2.524 1.00 5.02 H new ATOM 0 HA ASP A 106 6.731 -2.205 4.055 1.00 0.12 H new ATOM 0 HB2 ASP A 106 7.230 -4.453 4.967 1.00 34.25 H new ATOM 0 HB3 ASP A 106 8.944 -4.127 4.797 1.00 34.25 H new ATOM 634 N ALA A 107 9.794 -1.938 2.932 1.00 51.52 N ATOM 635 CA ALA A 107 10.849 -0.975 2.657 1.00 11.12 C ATOM 636 C ALA A 107 10.276 0.221 1.889 1.00 13.40 C ATOM 637 O ALA A 107 10.579 1.366 2.193 1.00 15.15 O ATOM 638 CB ALA A 107 11.975 -1.632 1.873 1.00 73.33 C ATOM 0 H ALA A 107 9.929 -2.849 2.493 1.00 51.52 H new ATOM 0 HA ALA A 107 11.259 -0.617 3.602 1.00 11.12 H new ATOM 0 HB1 ALA A 107 12.757 -0.899 1.675 1.00 73.33 H new ATOM 0 HB2 ALA A 107 12.389 -2.456 2.453 1.00 73.33 H new ATOM 0 HB3 ALA A 107 11.587 -2.012 0.928 1.00 73.33 H new ATOM 644 N TYR A 108 9.419 -0.073 0.920 1.00 3.20 N ATOM 645 CA TYR A 108 8.731 0.929 0.113 1.00 75.40 C ATOM 646 C TYR A 108 7.899 1.840 0.984 1.00 53.32 C ATOM 647 O TYR A 108 7.959 3.051 0.859 1.00 14.30 O ATOM 648 CB TYR A 108 7.835 0.235 -0.941 1.00 74.03 C ATOM 649 CG TYR A 108 6.894 1.153 -1.707 1.00 35.32 C ATOM 650 CD1 TYR A 108 7.317 1.826 -2.826 1.00 40.54 C ATOM 651 CD2 TYR A 108 5.572 1.332 -1.300 1.00 54.31 C ATOM 652 CE1 TYR A 108 6.475 2.651 -3.529 1.00 61.25 C ATOM 653 CE2 TYR A 108 4.716 2.156 -1.998 1.00 74.42 C ATOM 654 CZ TYR A 108 5.176 2.815 -3.113 1.00 11.40 C ATOM 655 OH TYR A 108 4.331 3.642 -3.815 1.00 22.22 O ATOM 0 H TYR A 108 9.177 -1.031 0.667 1.00 3.20 H new ATOM 0 HA TYR A 108 9.480 1.534 -0.398 1.00 75.40 H new ATOM 0 HB2 TYR A 108 8.477 -0.278 -1.657 1.00 74.03 H new ATOM 0 HB3 TYR A 108 7.241 -0.530 -0.441 1.00 74.03 H new ATOM 0 HD1 TYR A 108 8.336 1.703 -3.161 1.00 40.54 H new ATOM 0 HD2 TYR A 108 5.213 0.816 -0.422 1.00 54.31 H new ATOM 0 HE1 TYR A 108 6.832 3.170 -4.406 1.00 61.25 H new ATOM 0 HE2 TYR A 108 3.694 2.283 -1.672 1.00 74.42 H new ATOM 0 HH TYR A 108 3.448 3.646 -3.389 1.00 22.22 H new ATOM 665 N HIS A 109 7.138 1.254 1.865 1.00 63.31 N ATOM 666 CA HIS A 109 6.272 2.009 2.735 1.00 70.11 C ATOM 667 C HIS A 109 7.028 2.786 3.803 1.00 11.42 C ATOM 668 O HIS A 109 6.558 3.824 4.262 1.00 34.52 O ATOM 669 CB HIS A 109 5.173 1.128 3.335 1.00 65.12 C ATOM 670 CG HIS A 109 4.054 0.833 2.374 1.00 30.42 C ATOM 671 ND1 HIS A 109 3.933 -0.131 1.433 1.00 41.24 N flip ATOM 672 CD2 HIS A 109 2.887 1.562 2.313 1.00 32.41 C flip ATOM 673 CE1 HIS A 109 2.697 0.001 0.795 1.00 11.13 C flip ATOM 674 NE2 HIS A 109 2.110 1.040 1.365 1.00 0.34 N flip ATOM 0 H HIS A 109 7.098 0.244 2.002 1.00 63.31 H new ATOM 0 HA HIS A 109 5.788 2.760 2.110 1.00 70.11 H new ATOM 0 HB2 HIS A 109 5.613 0.188 3.669 1.00 65.12 H new ATOM 0 HB3 HIS A 109 4.764 1.620 4.217 1.00 65.12 H new ATOM 0 HD1 HIS A 109 4.633 -0.842 1.222 1.00 41.24 H new ATOM 0 HD2 HIS A 109 2.643 2.414 2.930 1.00 32.41 H new ATOM 0 HE1 HIS A 109 2.303 -0.617 0.002 1.00 11.13 H new ATOM 682 N ALA A 110 8.184 2.301 4.196 1.00 1.10 N ATOM 683 CA ALA A 110 8.981 2.997 5.185 1.00 53.42 C ATOM 684 C ALA A 110 9.798 4.126 4.552 1.00 62.42 C ATOM 685 O ALA A 110 9.951 5.209 5.142 1.00 72.24 O ATOM 686 CB ALA A 110 9.897 2.019 5.910 1.00 41.30 C ATOM 0 H ALA A 110 8.593 1.433 3.850 1.00 1.10 H new ATOM 0 HA ALA A 110 8.300 3.445 5.908 1.00 53.42 H new ATOM 0 HB1 ALA A 110 10.490 2.556 6.650 1.00 41.30 H new ATOM 0 HB2 ALA A 110 9.296 1.259 6.409 1.00 41.30 H new ATOM 0 HB3 ALA A 110 10.562 1.541 5.190 1.00 41.30 H new