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= -0.458 X(o=-0.46,f=-0.78) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.856 K(o=-0.86,f=0.24) USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.023 -1.062 -8.834 1.00 54.13 N ATOM 225 CA ALA A 81 2.882 -0.682 -9.934 1.00 54.15 C ATOM 226 C ALA A 81 3.931 0.303 -9.457 1.00 62.32 C ATOM 227 O ALA A 81 5.112 0.111 -9.690 1.00 2.12 O ATOM 228 CB ALA A 81 2.065 -0.073 -11.062 1.00 22.40 C ATOM 0 HA ALA A 81 3.380 -1.575 -10.312 1.00 54.15 H new ATOM 0 HB1 ALA A 81 2.728 0.207 -11.881 1.00 22.40 H new ATOM 0 HB2 ALA A 81 1.336 -0.801 -11.418 1.00 22.40 H new ATOM 0 HB3 ALA A 81 1.545 0.813 -10.697 1.00 22.40 H new ATOM 234 N ALA A 82 3.488 1.321 -8.718 1.00 15.12 N ATOM 235 CA ALA A 82 4.378 2.369 -8.219 1.00 1.24 C ATOM 236 C ALA A 82 5.448 1.789 -7.307 1.00 73.34 C ATOM 237 O ALA A 82 6.603 2.186 -7.376 1.00 30.43 O ATOM 238 CB ALA A 82 3.591 3.449 -7.499 1.00 42.11 C ATOM 0 H ALA A 82 2.511 1.442 -8.451 1.00 15.12 H new ATOM 0 HA ALA A 82 4.874 2.822 -9.078 1.00 1.24 H new ATOM 0 HB1 ALA A 82 4.274 4.217 -7.137 1.00 42.11 H new ATOM 0 HB2 ALA A 82 2.874 3.896 -8.187 1.00 42.11 H new ATOM 0 HB3 ALA A 82 3.059 3.010 -6.655 1.00 42.11 H new ATOM 244 N ILE A 83 5.057 0.817 -6.491 1.00 65.33 N ATOM 245 CA ILE A 83 5.980 0.141 -5.583 1.00 4.34 C ATOM 246 C ILE A 83 7.072 -0.593 -6.383 1.00 41.45 C ATOM 247 O ILE A 83 8.261 -0.507 -6.057 1.00 14.22 O ATOM 248 CB ILE A 83 5.222 -0.848 -4.658 1.00 14.11 C ATOM 249 CG1 ILE A 83 4.176 -0.084 -3.842 1.00 30.05 C ATOM 250 CG2 ILE A 83 6.196 -1.581 -3.731 1.00 21.54 C ATOM 251 CD1 ILE A 83 3.264 -0.957 -3.010 1.00 54.41 C ATOM 0 H ILE A 83 4.097 0.476 -6.439 1.00 65.33 H new ATOM 0 HA ILE A 83 6.455 0.893 -4.953 1.00 4.34 H new ATOM 0 HB ILE A 83 4.721 -1.595 -5.274 1.00 14.11 H new ATOM 0 HG12 ILE A 83 4.689 0.615 -3.182 1.00 30.05 H new ATOM 0 HG13 ILE A 83 3.566 0.510 -4.523 1.00 30.05 H new ATOM 0 HG21 ILE A 83 5.642 -2.269 -3.092 1.00 21.54 H new ATOM 0 HG22 ILE A 83 6.916 -2.141 -4.329 1.00 21.54 H new ATOM 0 HG23 ILE A 83 6.724 -0.856 -3.112 1.00 21.54 H new ATOM 0 HD11 ILE A 83 2.557 -0.330 -2.467 1.00 54.41 H new ATOM 0 HD12 ILE A 83 2.718 -1.639 -3.662 1.00 54.41 H new ATOM 0 HD13 ILE A 83 3.859 -1.532 -2.300 1.00 54.41 H new ATOM 263 N ARG A 84 6.659 -1.267 -7.453 1.00 54.34 N ATOM 264 CA ARG A 84 7.587 -1.977 -8.341 1.00 1.01 C ATOM 265 C ARG A 84 8.539 -0.998 -9.008 1.00 35.42 C ATOM 266 O ARG A 84 9.748 -1.216 -9.044 1.00 44.01 O ATOM 267 CB ARG A 84 6.835 -2.728 -9.435 1.00 62.34 C ATOM 268 CG ARG A 84 5.988 -3.887 -8.970 1.00 42.13 C ATOM 269 CD ARG A 84 5.214 -4.501 -10.136 1.00 54.00 C ATOM 270 NE ARG A 84 6.084 -4.891 -11.264 1.00 22.25 N ATOM 271 CZ ARG A 84 5.788 -5.843 -12.170 1.00 11.40 C ATOM 272 NH1 ARG A 84 4.628 -6.512 -12.098 1.00 32.41 N ATOM 273 NH2 ARG A 84 6.639 -6.100 -13.161 1.00 35.04 N ATOM 0 H ARG A 84 5.680 -1.339 -7.731 1.00 54.34 H new ATOM 0 HA ARG A 84 8.143 -2.685 -7.727 1.00 1.01 H new ATOM 0 HB2 ARG A 84 6.193 -2.021 -9.960 1.00 62.34 H new ATOM 0 HB3 ARG A 84 7.560 -3.099 -10.159 1.00 62.34 H new ATOM 0 HG2 ARG A 84 6.623 -4.645 -8.511 1.00 42.13 H new ATOM 0 HG3 ARG A 84 5.291 -3.548 -8.204 1.00 42.13 H new ATOM 0 HD2 ARG A 84 4.671 -5.378 -9.783 1.00 54.00 H new ATOM 0 HD3 ARG A 84 4.470 -3.786 -10.488 1.00 54.00 H new ATOM 0 HE ARG A 84 6.974 -4.404 -11.364 1.00 22.25 H new ATOM 0 HH11 ARG A 84 3.963 -6.301 -11.354 1.00 32.41 H new ATOM 0 HH12 ARG A 84 4.411 -7.232 -12.788 1.00 32.41 H new ATOM 0 HH21 ARG A 84 7.512 -5.577 -13.232 1.00 35.04 H new ATOM 0 HH22 ARG A 84 6.418 -6.820 -13.849 1.00 35.04 H new ATOM 287 N GLU A 85 7.984 0.085 -9.507 1.00 31.15 N ATOM 288 CA GLU A 85 8.740 1.113 -10.209 1.00 73.40 C ATOM 289 C GLU A 85 9.738 1.779 -9.267 1.00 31.42 C ATOM 290 O GLU A 85 10.884 2.035 -9.638 1.00 2.30 O ATOM 291 CB GLU A 85 7.799 2.154 -10.810 1.00 24.41 C ATOM 292 CG GLU A 85 6.763 1.580 -11.776 1.00 41.11 C ATOM 293 CD GLU A 85 7.369 0.839 -12.939 1.00 71.12 C ATOM 294 OE1 GLU A 85 7.883 1.498 -13.871 1.00 51.24 O ATOM 295 OE2 GLU A 85 7.309 -0.411 -12.967 1.00 34.52 O ATOM 0 H GLU A 85 6.986 0.284 -9.439 1.00 31.15 H new ATOM 0 HA GLU A 85 9.293 0.639 -11.020 1.00 73.40 H new ATOM 0 HB2 GLU A 85 7.279 2.667 -10.001 1.00 24.41 H new ATOM 0 HB3 GLU A 85 8.392 2.903 -11.334 1.00 24.41 H new ATOM 0 HG2 GLU A 85 6.104 0.905 -11.230 1.00 41.11 H new ATOM 0 HG3 GLU A 85 6.144 2.392 -12.156 1.00 41.11 H new ATOM 302 N TRP A 86 9.285 2.049 -8.051 1.00 20.32 N ATOM 303 CA TRP A 86 10.114 2.590 -6.978 1.00 24.01 C ATOM 304 C TRP A 86 11.284 1.654 -6.728 1.00 33.52 C ATOM 305 O TRP A 86 12.442 2.072 -6.684 1.00 74.15 O ATOM 306 CB TRP A 86 9.250 2.730 -5.706 1.00 13.53 C ATOM 307 CG TRP A 86 9.996 3.050 -4.436 1.00 74.31 C ATOM 308 CD1 TRP A 86 10.311 4.280 -3.952 1.00 4.35 C ATOM 309 CD2 TRP A 86 10.488 2.104 -3.476 1.00 4.11 C ATOM 310 NE1 TRP A 86 10.980 4.160 -2.759 1.00 34.33 N ATOM 311 CE2 TRP A 86 11.099 2.832 -2.450 1.00 4.01 C ATOM 312 CE3 TRP A 86 10.480 0.714 -3.399 1.00 73.44 C ATOM 313 CZ2 TRP A 86 11.692 2.213 -1.363 1.00 60.51 C ATOM 314 CZ3 TRP A 86 11.068 0.109 -2.320 1.00 55.21 C ATOM 315 CH2 TRP A 86 11.670 0.857 -1.316 1.00 3.42 C ATOM 0 H TRP A 86 8.315 1.896 -7.776 1.00 20.32 H new ATOM 0 HA TRP A 86 10.504 3.569 -7.255 1.00 24.01 H new ATOM 0 HB2 TRP A 86 8.510 3.512 -5.877 1.00 13.53 H new ATOM 0 HB3 TRP A 86 8.702 1.799 -5.558 1.00 13.53 H new ATOM 0 HD1 TRP A 86 10.070 5.215 -4.435 1.00 4.35 H new ATOM 0 HE1 TRP A 86 11.331 4.934 -2.195 1.00 34.33 H new ATOM 0 HE3 TRP A 86 10.018 0.123 -4.176 1.00 73.44 H new ATOM 0 HZ2 TRP A 86 12.157 2.791 -0.578 1.00 60.51 H new ATOM 0 HZ3 TRP A 86 11.064 -0.969 -2.248 1.00 55.21 H new ATOM 0 HH2 TRP A 86 12.130 0.349 -0.481 1.00 3.42 H new ATOM 326 N ALA A 87 10.971 0.389 -6.612 1.00 33.42 N ATOM 327 CA ALA A 87 11.946 -0.643 -6.369 1.00 12.31 C ATOM 328 C ALA A 87 12.971 -0.690 -7.481 1.00 52.24 C ATOM 329 O ALA A 87 14.179 -0.648 -7.229 1.00 34.21 O ATOM 330 CB ALA A 87 11.240 -1.963 -6.228 1.00 2.41 C ATOM 0 H ALA A 87 10.015 0.041 -6.685 1.00 33.42 H new ATOM 0 HA ALA A 87 12.481 -0.423 -5.445 1.00 12.31 H new ATOM 0 HB1 ALA A 87 11.972 -2.749 -6.044 1.00 2.41 H new ATOM 0 HB2 ALA A 87 10.541 -1.915 -5.393 1.00 2.41 H new ATOM 0 HB3 ALA A 87 10.694 -2.183 -7.145 1.00 2.41 H new ATOM 336 N ARG A 88 12.495 -0.718 -8.697 1.00 63.44 N ATOM 337 CA ARG A 88 13.357 -0.758 -9.862 1.00 23.13 C ATOM 338 C ARG A 88 14.064 0.593 -10.087 1.00 21.32 C ATOM 339 O ARG A 88 15.030 0.675 -10.836 1.00 12.03 O ATOM 340 CB ARG A 88 12.553 -1.188 -11.099 1.00 30.20 C ATOM 341 CG ARG A 88 11.959 -2.607 -11.006 1.00 55.11 C ATOM 342 CD ARG A 88 12.897 -3.726 -11.510 1.00 11.53 C ATOM 343 NE ARG A 88 14.217 -3.805 -10.842 1.00 70.11 N ATOM 344 CZ ARG A 88 14.974 -4.925 -10.775 1.00 64.05 C ATOM 345 NH1 ARG A 88 14.460 -6.107 -11.108 1.00 60.31 N ATOM 346 NH2 ARG A 88 16.229 -4.859 -10.339 1.00 41.34 N ATOM 0 H ARG A 88 11.499 -0.714 -8.915 1.00 63.44 H new ATOM 0 HA ARG A 88 14.138 -1.498 -9.687 1.00 23.13 H new ATOM 0 HB2 ARG A 88 11.742 -0.477 -11.256 1.00 30.20 H new ATOM 0 HB3 ARG A 88 13.199 -1.134 -11.975 1.00 30.20 H new ATOM 0 HG2 ARG A 88 11.696 -2.810 -9.968 1.00 55.11 H new ATOM 0 HG3 ARG A 88 11.034 -2.639 -11.581 1.00 55.11 H new ATOM 0 HD2 ARG A 88 12.390 -4.683 -11.387 1.00 11.53 H new ATOM 0 HD3 ARG A 88 13.059 -3.586 -12.579 1.00 11.53 H new ATOM 0 HE ARG A 88 14.580 -2.959 -10.403 1.00 70.11 H new ATOM 0 HH11 ARG A 88 13.490 -6.173 -11.416 1.00 60.31 H new ATOM 0 HH12 ARG A 88 15.036 -6.947 -11.055 1.00 60.31 H new ATOM 0 HH21 ARG A 88 16.623 -3.963 -10.054 1.00 41.34 H new ATOM 0 HH22 ARG A 88 16.797 -5.705 -10.290 1.00 41.34 H new ATOM 360 N ARG A 89 13.589 1.650 -9.437 1.00 62.45 N ATOM 361 CA ARG A 89 14.241 2.951 -9.538 1.00 15.31 C ATOM 362 C ARG A 89 15.467 2.952 -8.638 1.00 55.43 C ATOM 363 O ARG A 89 16.556 3.358 -9.034 1.00 33.11 O ATOM 364 CB ARG A 89 13.284 4.061 -9.086 1.00 43.11 C ATOM 365 CG ARG A 89 13.851 5.463 -9.188 1.00 60.53 C ATOM 366 CD ARG A 89 12.912 6.480 -8.570 1.00 1.11 C ATOM 367 NE ARG A 89 13.404 7.846 -8.744 1.00 71.21 N ATOM 368 CZ ARG A 89 13.480 8.775 -7.784 1.00 3.45 C ATOM 369 NH1 ARG A 89 13.240 8.456 -6.517 1.00 71.52 N ATOM 370 NH2 ARG A 89 13.824 10.017 -8.098 1.00 42.03 N ATOM 0 H ARG A 89 12.762 1.633 -8.840 1.00 62.45 H new ATOM 0 HA ARG A 89 14.528 3.133 -10.574 1.00 15.31 H new ATOM 0 HB2 ARG A 89 12.376 4.006 -9.686 1.00 43.11 H new ATOM 0 HB3 ARG A 89 12.995 3.874 -8.052 1.00 43.11 H new ATOM 0 HG2 ARG A 89 14.818 5.505 -8.686 1.00 60.53 H new ATOM 0 HG3 ARG A 89 14.024 5.713 -10.235 1.00 60.53 H new ATOM 0 HD2 ARG A 89 11.926 6.388 -9.024 1.00 1.11 H new ATOM 0 HD3 ARG A 89 12.794 6.268 -7.507 1.00 1.11 H new ATOM 0 HE ARG A 89 13.716 8.114 -9.677 1.00 71.21 H new ATOM 0 HH11 ARG A 89 12.996 7.497 -6.270 1.00 71.52 H new ATOM 0 HH12 ARG A 89 13.300 9.170 -5.791 1.00 71.52 H new ATOM 0 HH21 ARG A 89 14.029 10.260 -9.067 1.00 42.03 H new ATOM 0 HH22 ARG A 89 13.883 10.729 -7.370 1.00 42.03 H new ATOM 384 N ASN A 90 15.261 2.453 -7.448 1.00 53.34 N ATOM 385 CA ASN A 90 16.274 2.412 -6.402 1.00 31.11 C ATOM 386 C ASN A 90 17.304 1.351 -6.660 1.00 14.05 C ATOM 387 O ASN A 90 18.512 1.604 -6.614 1.00 64.43 O ATOM 388 CB ASN A 90 15.586 2.141 -5.077 1.00 11.02 C ATOM 389 CG ASN A 90 14.784 3.311 -4.590 1.00 23.02 C ATOM 390 OD1 ASN A 90 15.149 4.459 -4.775 1.00 14.42 O ATOM 391 ND2 ASN A 90 13.667 3.035 -4.034 1.00 22.43 N ATOM 0 H ASN A 90 14.367 2.052 -7.163 1.00 53.34 H new ATOM 0 HA ASN A 90 16.792 3.371 -6.383 1.00 31.11 H new ATOM 0 HB2 ASN A 90 14.931 1.276 -5.183 1.00 11.02 H new ATOM 0 HB3 ASN A 90 16.336 1.884 -4.329 1.00 11.02 H new ATOM 0 HD21 ASN A 90 13.049 3.787 -3.729 1.00 22.43 H new ATOM 0 HD22 ASN A 90 13.393 2.062 -3.895 1.00 22.43 H new ATOM 551 N PRO A 101 7.738 -8.522 -3.840 1.00 20.31 N ATOM 552 CA PRO A 101 8.208 -8.800 -2.502 1.00 53.30 C ATOM 553 C PRO A 101 7.511 -7.927 -1.474 1.00 43.13 C ATOM 554 O PRO A 101 7.514 -6.683 -1.571 1.00 42.43 O ATOM 555 CB PRO A 101 9.705 -8.487 -2.553 1.00 4.34 C ATOM 556 CG PRO A 101 10.047 -8.484 -3.998 1.00 54.43 C ATOM 557 CD PRO A 101 8.817 -8.016 -4.701 1.00 64.11 C ATOM 0 HA PRO A 101 8.003 -9.828 -2.204 1.00 53.30 H new ATOM 0 HB2 PRO A 101 9.923 -7.523 -2.094 1.00 4.34 H new ATOM 0 HB3 PRO A 101 10.284 -9.236 -2.012 1.00 4.34 H new ATOM 0 HG2 PRO A 101 10.889 -7.822 -4.200 1.00 54.43 H new ATOM 0 HG3 PRO A 101 10.336 -9.480 -4.334 1.00 54.43 H new ATOM 0 HD2 PRO A 101 8.789 -6.930 -4.788 1.00 64.11 H new ATOM 0 HD3 PRO A 101 8.751 -8.419 -5.712 1.00 64.11 H new ATOM 565 N ALA A 102 6.931 -8.577 -0.486 1.00 40.04 N ATOM 566 CA ALA A 102 6.246 -7.904 0.595 1.00 72.51 C ATOM 567 C ALA A 102 7.243 -7.077 1.359 1.00 55.04 C ATOM 568 O ALA A 102 6.934 -5.995 1.828 1.00 11.43 O ATOM 569 CB ALA A 102 5.579 -8.917 1.512 1.00 34.42 C ATOM 0 H ALA A 102 6.922 -9.594 -0.411 1.00 40.04 H new ATOM 0 HA ALA A 102 5.469 -7.256 0.190 1.00 72.51 H new ATOM 0 HB1 ALA A 102 5.068 -8.395 2.321 1.00 34.42 H new ATOM 0 HB2 ALA A 102 4.856 -9.502 0.943 1.00 34.42 H new ATOM 0 HB3 ALA A 102 6.335 -9.582 1.930 1.00 34.42 H new ATOM 575 N ASP A 103 8.466 -7.579 1.413 1.00 21.11 N ATOM 576 CA ASP A 103 9.575 -6.896 2.055 1.00 71.34 C ATOM 577 C ASP A 103 9.880 -5.600 1.321 1.00 4.04 C ATOM 578 O ASP A 103 10.195 -4.596 1.933 1.00 53.21 O ATOM 579 CB ASP A 103 10.803 -7.784 2.077 1.00 63.24 C ATOM 580 CG ASP A 103 11.953 -7.175 2.836 1.00 14.42 C ATOM 581 OD1 ASP A 103 11.945 -7.234 4.083 1.00 63.43 O ATOM 582 OD2 ASP A 103 12.907 -6.681 2.206 1.00 1.11 O ATOM 0 H ASP A 103 8.718 -8.481 1.008 1.00 21.11 H new ATOM 0 HA ASP A 103 9.296 -6.666 3.083 1.00 71.34 H new ATOM 0 HB2 ASP A 103 10.544 -8.742 2.527 1.00 63.24 H new ATOM 0 HB3 ASP A 103 11.117 -7.987 1.053 1.00 63.24 H new ATOM 587 N VAL A 104 9.733 -5.627 -0.003 1.00 43.32 N ATOM 588 CA VAL A 104 9.895 -4.427 -0.820 1.00 44.35 C ATOM 589 C VAL A 104 8.757 -3.452 -0.534 1.00 73.15 C ATOM 590 O VAL A 104 8.961 -2.248 -0.487 1.00 2.01 O ATOM 591 CB VAL A 104 9.987 -4.755 -2.348 1.00 51.42 C ATOM 592 CG1 VAL A 104 9.716 -3.526 -3.210 1.00 44.41 C ATOM 593 CG2 VAL A 104 11.372 -5.291 -2.671 1.00 45.23 C ATOM 0 H VAL A 104 9.502 -6.468 -0.532 1.00 43.32 H new ATOM 0 HA VAL A 104 10.842 -3.962 -0.548 1.00 44.35 H new ATOM 0 HB VAL A 104 9.226 -5.502 -2.572 1.00 51.42 H new ATOM 0 HG11 VAL A 104 9.790 -3.797 -4.263 1.00 44.41 H new ATOM 0 HG12 VAL A 104 8.715 -3.149 -3.001 1.00 44.41 H new ATOM 0 HG13 VAL A 104 10.450 -2.753 -2.982 1.00 44.41 H new ATOM 0 HG21 VAL A 104 11.435 -5.519 -3.735 1.00 45.23 H new ATOM 0 HG22 VAL A 104 12.121 -4.541 -2.416 1.00 45.23 H new ATOM 0 HG23 VAL A 104 11.555 -6.198 -2.094 1.00 45.23 H new ATOM 603 N ILE A 105 7.572 -3.985 -0.326 1.00 20.01 N ATOM 604 CA ILE A 105 6.429 -3.162 0.049 1.00 33.11 C ATOM 605 C ILE A 105 6.693 -2.497 1.420 1.00 62.01 C ATOM 606 O ILE A 105 6.484 -1.288 1.591 1.00 23.30 O ATOM 607 CB ILE A 105 5.119 -3.992 0.073 1.00 31.34 C ATOM 608 CG1 ILE A 105 4.878 -4.608 -1.316 1.00 65.32 C ATOM 609 CG2 ILE A 105 3.930 -3.124 0.497 1.00 53.33 C ATOM 610 CD1 ILE A 105 3.667 -5.517 -1.400 1.00 63.45 C ATOM 0 H ILE A 105 7.369 -4.981 -0.408 1.00 20.01 H new ATOM 0 HA ILE A 105 6.301 -2.382 -0.702 1.00 33.11 H new ATOM 0 HB ILE A 105 5.220 -4.793 0.806 1.00 31.34 H new ATOM 0 HG12 ILE A 105 4.763 -3.803 -2.041 1.00 65.32 H new ATOM 0 HG13 ILE A 105 5.763 -5.175 -1.607 1.00 65.32 H new ATOM 0 HG21 ILE A 105 3.023 -3.729 0.506 1.00 53.33 H new ATOM 0 HG22 ILE A 105 4.109 -2.724 1.495 1.00 53.33 H new ATOM 0 HG23 ILE A 105 3.810 -2.301 -0.208 1.00 53.33 H new ATOM 0 HD11 ILE A 105 3.574 -5.906 -2.414 1.00 63.45 H new ATOM 0 HD12 ILE A 105 3.785 -6.346 -0.702 1.00 63.45 H new ATOM 0 HD13 ILE A 105 2.770 -4.953 -1.144 1.00 63.45 H new ATOM 622 N ASP A 106 7.209 -3.278 2.362 1.00 74.30 N ATOM 623 CA ASP A 106 7.585 -2.761 3.691 1.00 62.41 C ATOM 624 C ASP A 106 8.662 -1.714 3.541 1.00 33.43 C ATOM 625 O ASP A 106 8.631 -0.666 4.200 1.00 0.12 O ATOM 626 CB ASP A 106 8.086 -3.880 4.638 1.00 5.50 C ATOM 627 CG ASP A 106 6.995 -4.770 5.188 1.00 51.42 C ATOM 628 OD1 ASP A 106 6.343 -4.390 6.188 1.00 11.03 O ATOM 629 OD2 ASP A 106 6.771 -5.868 4.652 1.00 62.43 O ATOM 0 H ASP A 106 7.380 -4.276 2.238 1.00 74.30 H new ATOM 0 HA ASP A 106 6.690 -2.327 4.137 1.00 62.41 H new ATOM 0 HB2 ASP A 106 8.806 -4.498 4.101 1.00 5.50 H new ATOM 0 HB3 ASP A 106 8.619 -3.422 5.471 1.00 5.50 H new ATOM 634 N ALA A 107 9.607 -1.997 2.665 1.00 43.43 N ATOM 635 CA ALA A 107 10.677 -1.085 2.348 1.00 35.24 C ATOM 636 C ALA A 107 10.109 0.216 1.797 1.00 44.42 C ATOM 637 O ALA A 107 10.454 1.264 2.257 1.00 73.45 O ATOM 638 CB ALA A 107 11.636 -1.724 1.362 1.00 72.30 C ATOM 0 H ALA A 107 9.649 -2.877 2.151 1.00 43.43 H new ATOM 0 HA ALA A 107 11.232 -0.856 3.258 1.00 35.24 H new ATOM 0 HB1 ALA A 107 12.440 -1.025 1.131 1.00 72.30 H new ATOM 0 HB2 ALA A 107 12.057 -2.629 1.799 1.00 72.30 H new ATOM 0 HB3 ALA A 107 11.101 -1.978 0.447 1.00 72.30 H new ATOM 644 N TYR A 108 9.188 0.111 0.857 1.00 44.44 N ATOM 645 CA TYR A 108 8.516 1.266 0.239 1.00 32.05 C ATOM 646 C TYR A 108 7.821 2.116 1.302 1.00 45.42 C ATOM 647 O TYR A 108 7.843 3.348 1.255 1.00 23.14 O ATOM 648 CB TYR A 108 7.493 0.760 -0.806 1.00 33.34 C ATOM 649 CG TYR A 108 6.675 1.835 -1.513 1.00 40.22 C ATOM 650 CD1 TYR A 108 5.421 2.220 -1.046 1.00 34.21 C ATOM 651 CD2 TYR A 108 7.157 2.449 -2.650 1.00 2.22 C ATOM 652 CE1 TYR A 108 4.684 3.193 -1.702 1.00 60.23 C ATOM 653 CE2 TYR A 108 6.431 3.420 -3.310 1.00 54.22 C ATOM 654 CZ TYR A 108 5.199 3.789 -2.838 1.00 2.22 C ATOM 655 OH TYR A 108 4.482 4.765 -3.498 1.00 61.44 O ATOM 0 H TYR A 108 8.873 -0.786 0.488 1.00 44.44 H new ATOM 0 HA TYR A 108 9.259 1.891 -0.257 1.00 32.05 H new ATOM 0 HB2 TYR A 108 8.029 0.184 -1.560 1.00 33.34 H new ATOM 0 HB3 TYR A 108 6.805 0.075 -0.310 1.00 33.34 H new ATOM 0 HD1 TYR A 108 5.017 1.754 -0.160 1.00 34.21 H new ATOM 0 HD2 TYR A 108 8.126 2.163 -3.033 1.00 2.22 H new ATOM 0 HE1 TYR A 108 3.713 3.484 -1.328 1.00 60.23 H new ATOM 0 HE2 TYR A 108 6.833 3.888 -4.196 1.00 54.22 H new ATOM 0 HH TYR A 108 4.992 5.077 -4.275 1.00 61.44 H new ATOM 665 N HIS A 109 7.233 1.452 2.261 1.00 20.14 N ATOM 666 CA HIS A 109 6.522 2.124 3.322 1.00 31.42 C ATOM 667 C HIS A 109 7.442 2.643 4.449 1.00 35.12 C ATOM 668 O HIS A 109 7.035 3.491 5.252 1.00 15.10 O ATOM 669 CB HIS A 109 5.384 1.242 3.861 1.00 43.22 C ATOM 670 CG HIS A 109 4.185 1.173 2.937 1.00 32.04 C ATOM 671 ND1 HIS A 109 3.083 1.998 3.038 1.00 54.42 N ATOM 672 CD2 HIS A 109 3.935 0.361 1.881 1.00 74.02 C ATOM 673 CE1 HIS A 109 2.225 1.673 2.068 1.00 62.41 C ATOM 674 NE2 HIS A 109 2.693 0.677 1.331 1.00 74.42 N ATOM 0 H HIS A 109 7.232 0.434 2.331 1.00 20.14 H new ATOM 0 HA HIS A 109 6.079 3.018 2.883 1.00 31.42 H new ATOM 0 HB2 HIS A 109 5.764 0.234 4.027 1.00 43.22 H new ATOM 0 HB3 HIS A 109 5.065 1.626 4.830 1.00 43.22 H new ATOM 0 HD2 HIS A 109 4.597 -0.413 1.520 1.00 74.02 H new ATOM 0 HE1 HIS A 109 1.274 2.159 1.906 1.00 62.41 H new ATOM 0 HE2 HIS A 109 2.241 0.235 0.531 1.00 74.42 H new ATOM 682 N ALA A 110 8.650 2.127 4.531 1.00 63.55 N ATOM 683 CA ALA A 110 9.610 2.598 5.541 1.00 62.21 C ATOM 684 C ALA A 110 10.620 3.608 4.977 1.00 20.43 C ATOM 685 O ALA A 110 11.039 4.546 5.672 1.00 72.52 O ATOM 686 CB ALA A 110 10.352 1.423 6.154 1.00 54.52 C ATOM 0 H ALA A 110 9.001 1.387 3.922 1.00 63.55 H new ATOM 0 HA ALA A 110 9.029 3.112 6.307 1.00 62.21 H new ATOM 0 HB1 ALA A 110 11.059 1.788 6.899 1.00 54.52 H new ATOM 0 HB2 ALA A 110 9.638 0.750 6.629 1.00 54.52 H new ATOM 0 HB3 ALA A 110 10.892 0.887 5.374 1.00 54.52 H new