USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 186 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= 1.03 K(o=1,f=-0.011) USER MOD Single : A 92 HIS : no HD1:sc= -0.436 X(o=-0.44,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.0217 X(o=-0.022,f=-0.022) USER MOD Single : A 112 THR OG1 : rot 134:sc= 0.204 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.579 -0.551 -8.936 1.00 23.22 N ATOM 225 CA ALA A 81 3.402 0.070 -9.959 1.00 34.55 C ATOM 226 C ALA A 81 4.439 0.975 -9.308 1.00 32.04 C ATOM 227 O ALA A 81 5.616 0.939 -9.658 1.00 51.31 O ATOM 228 CB ALA A 81 2.540 0.859 -10.930 1.00 64.12 C ATOM 0 HA ALA A 81 3.917 -0.710 -10.519 1.00 34.55 H new ATOM 0 HB1 ALA A 81 3.174 1.317 -11.689 1.00 64.12 H new ATOM 0 HB2 ALA A 81 1.826 0.190 -11.409 1.00 64.12 H new ATOM 0 HB3 ALA A 81 2.001 1.637 -10.389 1.00 64.12 H new ATOM 234 N ALA A 82 3.989 1.743 -8.323 1.00 10.10 N ATOM 235 CA ALA A 82 4.832 2.658 -7.583 1.00 35.41 C ATOM 236 C ALA A 82 5.947 1.916 -6.882 1.00 35.44 C ATOM 237 O ALA A 82 7.093 2.324 -6.957 1.00 41.52 O ATOM 238 CB ALA A 82 4.015 3.452 -6.574 1.00 13.30 C ATOM 0 H ALA A 82 3.016 1.744 -8.016 1.00 10.10 H new ATOM 0 HA ALA A 82 5.274 3.354 -8.296 1.00 35.41 H new ATOM 0 HB1 ALA A 82 4.670 4.133 -6.030 1.00 13.30 H new ATOM 0 HB2 ALA A 82 3.249 4.025 -7.096 1.00 13.30 H new ATOM 0 HB3 ALA A 82 3.540 2.767 -5.872 1.00 13.30 H new ATOM 244 N ILE A 83 5.605 0.810 -6.224 1.00 10.32 N ATOM 245 CA ILE A 83 6.585 0.005 -5.511 1.00 13.52 C ATOM 246 C ILE A 83 7.596 -0.592 -6.490 1.00 40.14 C ATOM 247 O ILE A 83 8.795 -0.569 -6.231 1.00 1.33 O ATOM 248 CB ILE A 83 5.927 -1.118 -4.654 1.00 51.14 C ATOM 249 CG1 ILE A 83 4.951 -0.503 -3.645 1.00 63.32 C ATOM 250 CG2 ILE A 83 7.003 -1.911 -3.910 1.00 25.52 C ATOM 251 CD1 ILE A 83 4.172 -1.509 -2.833 1.00 13.22 C ATOM 0 H ILE A 83 4.651 0.453 -6.172 1.00 10.32 H new ATOM 0 HA ILE A 83 7.103 0.670 -4.819 1.00 13.52 H new ATOM 0 HB ILE A 83 5.382 -1.790 -5.317 1.00 51.14 H new ATOM 0 HG12 ILE A 83 5.509 0.140 -2.964 1.00 63.32 H new ATOM 0 HG13 ILE A 83 4.248 0.135 -4.181 1.00 63.32 H new ATOM 0 HG21 ILE A 83 6.532 -2.693 -3.314 1.00 25.52 H new ATOM 0 HG22 ILE A 83 7.684 -2.364 -4.630 1.00 25.52 H new ATOM 0 HG23 ILE A 83 7.560 -1.242 -3.255 1.00 25.52 H new ATOM 0 HD11 ILE A 83 3.507 -0.986 -2.146 1.00 13.22 H new ATOM 0 HD12 ILE A 83 3.582 -2.137 -3.501 1.00 13.22 H new ATOM 0 HD13 ILE A 83 4.863 -2.132 -2.265 1.00 13.22 H new ATOM 263 N ARG A 84 7.110 -1.076 -7.633 1.00 55.54 N ATOM 264 CA ARG A 84 7.991 -1.623 -8.672 1.00 63.33 C ATOM 265 C ARG A 84 8.959 -0.569 -9.176 1.00 44.43 C ATOM 266 O ARG A 84 10.169 -0.815 -9.286 1.00 71.01 O ATOM 267 CB ARG A 84 7.190 -2.175 -9.837 1.00 63.20 C ATOM 268 CG ARG A 84 6.621 -3.561 -9.630 1.00 11.24 C ATOM 269 CD ARG A 84 5.688 -3.893 -10.765 1.00 60.10 C ATOM 270 NE ARG A 84 5.328 -5.312 -10.840 1.00 22.32 N ATOM 271 CZ ARG A 84 4.719 -5.876 -11.896 1.00 53.42 C ATOM 272 NH1 ARG A 84 4.389 -5.138 -12.957 1.00 74.34 N ATOM 273 NH2 ARG A 84 4.459 -7.175 -11.899 1.00 43.02 N ATOM 0 H ARG A 84 6.117 -1.102 -7.865 1.00 55.54 H new ATOM 0 HA ARG A 84 8.557 -2.437 -8.219 1.00 63.33 H new ATOM 0 HB2 ARG A 84 6.368 -1.491 -10.049 1.00 63.20 H new ATOM 0 HB3 ARG A 84 7.828 -2.190 -10.721 1.00 63.20 H new ATOM 0 HG2 ARG A 84 7.427 -4.293 -9.581 1.00 11.24 H new ATOM 0 HG3 ARG A 84 6.088 -3.609 -8.680 1.00 11.24 H new ATOM 0 HD2 ARG A 84 4.778 -3.302 -10.660 1.00 60.10 H new ATOM 0 HD3 ARG A 84 6.154 -3.596 -11.705 1.00 60.10 H new ATOM 0 HE ARG A 84 5.553 -5.907 -10.043 1.00 22.32 H new ATOM 0 HH11 ARG A 84 4.599 -4.140 -12.969 1.00 74.34 H new ATOM 0 HH12 ARG A 84 3.927 -5.572 -13.756 1.00 74.34 H new ATOM 0 HH21 ARG A 84 4.721 -7.749 -11.098 1.00 43.02 H new ATOM 0 HH22 ARG A 84 3.996 -7.601 -12.702 1.00 43.02 H new ATOM 287 N GLU A 85 8.436 0.606 -9.461 1.00 63.41 N ATOM 288 CA GLU A 85 9.253 1.699 -9.921 1.00 24.12 C ATOM 289 C GLU A 85 10.231 2.150 -8.851 1.00 0.23 C ATOM 290 O GLU A 85 11.397 2.370 -9.140 1.00 33.44 O ATOM 291 CB GLU A 85 8.409 2.862 -10.401 1.00 13.01 C ATOM 292 CG GLU A 85 7.603 2.560 -11.649 1.00 30.44 C ATOM 293 CD GLU A 85 6.946 3.786 -12.210 1.00 25.23 C ATOM 294 OE1 GLU A 85 5.801 4.110 -11.821 1.00 24.03 O ATOM 295 OE2 GLU A 85 7.563 4.459 -13.066 1.00 62.31 O ATOM 0 H GLU A 85 7.443 0.824 -9.380 1.00 63.41 H new ATOM 0 HA GLU A 85 9.829 1.332 -10.770 1.00 24.12 H new ATOM 0 HB2 GLU A 85 7.728 3.158 -9.603 1.00 13.01 H new ATOM 0 HB3 GLU A 85 9.060 3.714 -10.598 1.00 13.01 H new ATOM 0 HG2 GLU A 85 8.256 2.122 -12.404 1.00 30.44 H new ATOM 0 HG3 GLU A 85 6.841 1.816 -11.416 1.00 30.44 H new ATOM 302 N TRP A 86 9.758 2.237 -7.613 1.00 34.44 N ATOM 303 CA TRP A 86 10.571 2.633 -6.482 1.00 70.33 C ATOM 304 C TRP A 86 11.719 1.637 -6.324 1.00 12.15 C ATOM 305 O TRP A 86 12.876 2.029 -6.122 1.00 60.45 O ATOM 306 CB TRP A 86 9.680 2.683 -5.219 1.00 60.42 C ATOM 307 CG TRP A 86 10.385 2.997 -3.932 1.00 65.53 C ATOM 308 CD1 TRP A 86 10.517 4.214 -3.332 1.00 62.01 C ATOM 309 CD2 TRP A 86 11.023 2.056 -3.079 1.00 20.42 C ATOM 310 NE1 TRP A 86 11.236 4.086 -2.176 1.00 71.42 N ATOM 311 CE2 TRP A 86 11.557 2.765 -1.996 1.00 14.52 C ATOM 312 CE3 TRP A 86 11.196 0.682 -3.147 1.00 64.01 C ATOM 313 CZ2 TRP A 86 12.268 2.137 -0.981 1.00 1.43 C ATOM 314 CZ3 TRP A 86 11.898 0.052 -2.142 1.00 50.43 C ATOM 315 CH2 TRP A 86 12.428 0.780 -1.072 1.00 35.50 C ATOM 0 H TRP A 86 8.789 2.031 -7.370 1.00 34.44 H new ATOM 0 HA TRP A 86 10.999 3.623 -6.636 1.00 70.33 H new ATOM 0 HB2 TRP A 86 8.902 3.430 -5.376 1.00 60.42 H new ATOM 0 HB3 TRP A 86 9.181 1.720 -5.112 1.00 60.42 H new ATOM 0 HD1 TRP A 86 10.114 5.141 -3.713 1.00 62.01 H new ATOM 0 HE1 TRP A 86 11.492 4.849 -1.549 1.00 71.42 H new ATOM 0 HE3 TRP A 86 10.788 0.116 -3.972 1.00 64.01 H new ATOM 0 HZ2 TRP A 86 12.678 2.697 -0.153 1.00 1.43 H new ATOM 0 HZ3 TRP A 86 12.041 -1.018 -2.181 1.00 50.43 H new ATOM 0 HH2 TRP A 86 12.976 0.260 -0.300 1.00 35.50 H new ATOM 326 N ALA A 87 11.389 0.360 -6.466 1.00 71.34 N ATOM 327 CA ALA A 87 12.349 -0.717 -6.397 1.00 63.13 C ATOM 328 C ALA A 87 13.435 -0.511 -7.431 1.00 41.45 C ATOM 329 O ALA A 87 14.614 -0.480 -7.095 1.00 4.24 O ATOM 330 CB ALA A 87 11.654 -2.049 -6.616 1.00 74.04 C ATOM 0 H ALA A 87 10.433 0.046 -6.634 1.00 71.34 H new ATOM 0 HA ALA A 87 12.807 -0.722 -5.408 1.00 63.13 H new ATOM 0 HB1 ALA A 87 12.386 -2.855 -6.562 1.00 74.04 H new ATOM 0 HB2 ALA A 87 10.896 -2.195 -5.846 1.00 74.04 H new ATOM 0 HB3 ALA A 87 11.180 -2.055 -7.597 1.00 74.04 H new ATOM 336 N ARG A 88 13.028 -0.305 -8.672 1.00 1.25 N ATOM 337 CA ARG A 88 13.957 -0.075 -9.777 1.00 44.25 C ATOM 338 C ARG A 88 14.818 1.172 -9.541 1.00 52.53 C ATOM 339 O ARG A 88 16.024 1.157 -9.788 1.00 14.33 O ATOM 340 CB ARG A 88 13.205 0.051 -11.107 1.00 50.03 C ATOM 341 CG ARG A 88 12.540 -1.234 -11.599 1.00 74.32 C ATOM 342 CD ARG A 88 13.573 -2.311 -11.931 1.00 1.15 C ATOM 343 NE ARG A 88 14.533 -1.852 -12.954 1.00 25.21 N ATOM 344 CZ ARG A 88 15.564 -2.571 -13.429 1.00 24.11 C ATOM 345 NH1 ARG A 88 15.729 -3.835 -13.064 1.00 62.50 N ATOM 346 NH2 ARG A 88 16.412 -2.023 -14.295 1.00 13.31 N ATOM 0 H ARG A 88 12.046 -0.292 -8.947 1.00 1.25 H new ATOM 0 HA ARG A 88 14.619 -0.940 -9.826 1.00 44.25 H new ATOM 0 HB2 ARG A 88 12.440 0.821 -11.003 1.00 50.03 H new ATOM 0 HB3 ARG A 88 13.903 0.396 -11.870 1.00 50.03 H new ATOM 0 HG2 ARG A 88 11.858 -1.607 -10.835 1.00 74.32 H new ATOM 0 HG3 ARG A 88 11.941 -1.019 -12.484 1.00 74.32 H new ATOM 0 HD2 ARG A 88 14.112 -2.589 -11.025 1.00 1.15 H new ATOM 0 HD3 ARG A 88 13.063 -3.206 -12.286 1.00 1.15 H new ATOM 0 HE ARG A 88 14.403 -0.913 -13.331 1.00 25.21 H new ATOM 0 HH11 ARG A 88 15.070 -4.269 -12.418 1.00 62.50 H new ATOM 0 HH12 ARG A 88 16.515 -4.373 -13.430 1.00 62.50 H new ATOM 0 HH21 ARG A 88 16.279 -1.058 -14.598 1.00 13.31 H new ATOM 0 HH22 ARG A 88 17.195 -2.568 -14.656 1.00 13.31 H new ATOM 360 N ARG A 89 14.199 2.221 -9.023 1.00 72.21 N ATOM 361 CA ARG A 89 14.874 3.487 -8.757 1.00 22.34 C ATOM 362 C ARG A 89 15.866 3.395 -7.614 1.00 41.10 C ATOM 363 O ARG A 89 16.815 4.173 -7.541 1.00 62.14 O ATOM 364 CB ARG A 89 13.868 4.568 -8.483 1.00 25.43 C ATOM 365 CG ARG A 89 13.023 4.882 -9.687 1.00 14.05 C ATOM 366 CD ARG A 89 12.118 6.011 -9.388 1.00 74.44 C ATOM 367 NE ARG A 89 11.261 6.356 -10.527 1.00 32.10 N ATOM 368 CZ ARG A 89 10.754 7.569 -10.752 1.00 55.42 C ATOM 369 NH1 ARG A 89 10.917 8.528 -9.849 1.00 61.43 N ATOM 370 NH2 ARG A 89 10.048 7.802 -11.861 1.00 74.31 N ATOM 0 H ARG A 89 13.210 2.221 -8.773 1.00 72.21 H new ATOM 0 HA ARG A 89 15.442 3.735 -9.653 1.00 22.34 H new ATOM 0 HB2 ARG A 89 13.223 4.260 -7.660 1.00 25.43 H new ATOM 0 HB3 ARG A 89 14.387 5.471 -8.161 1.00 25.43 H new ATOM 0 HG2 ARG A 89 13.661 5.131 -10.535 1.00 14.05 H new ATOM 0 HG3 ARG A 89 12.442 4.005 -9.973 1.00 14.05 H new ATOM 0 HD2 ARG A 89 11.494 5.756 -8.531 1.00 74.44 H new ATOM 0 HD3 ARG A 89 12.709 6.882 -9.104 1.00 74.44 H new ATOM 0 HE ARG A 89 11.037 5.617 -11.193 1.00 32.10 H new ATOM 0 HH11 ARG A 89 11.428 8.336 -8.988 1.00 61.43 H new ATOM 0 HH12 ARG A 89 10.531 9.457 -10.017 1.00 61.43 H new ATOM 0 HH21 ARG A 89 9.896 7.052 -12.536 1.00 74.31 H new ATOM 0 HH22 ARG A 89 9.660 8.730 -12.033 1.00 74.31 H new ATOM 384 N ASN A 90 15.627 2.472 -6.707 1.00 30.22 N ATOM 385 CA ASN A 90 16.539 2.237 -5.593 1.00 43.44 C ATOM 386 C ASN A 90 17.597 1.209 -5.947 1.00 73.51 C ATOM 387 O ASN A 90 18.714 1.256 -5.435 1.00 42.12 O ATOM 388 CB ASN A 90 15.785 1.826 -4.321 1.00 2.51 C ATOM 389 CG ASN A 90 15.161 2.999 -3.589 1.00 52.02 C ATOM 390 OD1 ASN A 90 15.765 3.584 -2.685 1.00 52.42 O ATOM 391 ND2 ASN A 90 13.981 3.371 -3.972 1.00 21.21 N ATOM 0 H ASN A 90 14.806 1.866 -6.714 1.00 30.22 H new ATOM 0 HA ASN A 90 17.044 3.182 -5.390 1.00 43.44 H new ATOM 0 HB2 ASN A 90 15.003 1.113 -4.584 1.00 2.51 H new ATOM 0 HB3 ASN A 90 16.472 1.311 -3.650 1.00 2.51 H new ATOM 0 HD21 ASN A 90 13.527 4.167 -3.524 1.00 21.21 H new ATOM 0 HD22 ASN A 90 13.506 2.868 -4.722 1.00 21.21 H new ATOM 398 N GLY A 91 17.254 0.293 -6.824 1.00 75.44 N ATOM 399 CA GLY A 91 18.204 -0.712 -7.252 1.00 22.41 C ATOM 400 C GLY A 91 17.815 -2.118 -6.826 1.00 20.12 C ATOM 401 O GLY A 91 18.675 -2.982 -6.658 1.00 53.33 O ATOM 0 H GLY A 91 16.331 0.222 -7.253 1.00 75.44 H new ATOM 0 HA2 GLY A 91 18.294 -0.679 -8.338 1.00 22.41 H new ATOM 0 HA3 GLY A 91 19.186 -0.473 -6.843 1.00 22.41 H new ATOM 405 N HIS A 92 16.543 -2.337 -6.615 1.00 63.00 N ATOM 406 CA HIS A 92 16.026 -3.637 -6.272 1.00 63.43 C ATOM 407 C HIS A 92 15.466 -4.246 -7.536 1.00 74.02 C ATOM 408 O HIS A 92 14.617 -3.635 -8.202 1.00 44.25 O ATOM 409 CB HIS A 92 14.905 -3.533 -5.225 1.00 3.42 C ATOM 410 CG HIS A 92 15.290 -2.909 -3.919 1.00 72.21 C ATOM 411 ND1 HIS A 92 15.585 -3.614 -2.771 1.00 0.54 N ATOM 412 CD2 HIS A 92 15.390 -1.608 -3.588 1.00 72.43 C ATOM 413 CE1 HIS A 92 15.843 -2.731 -1.803 1.00 70.44 C ATOM 414 NE2 HIS A 92 15.740 -1.493 -2.254 1.00 20.05 N ATOM 0 H HIS A 92 15.830 -1.611 -6.677 1.00 63.00 H new ATOM 0 HA HIS A 92 16.823 -4.247 -5.848 1.00 63.43 H new ATOM 0 HB2 HIS A 92 14.085 -2.957 -5.654 1.00 3.42 H new ATOM 0 HB3 HIS A 92 14.522 -4.535 -5.029 1.00 3.42 H new ATOM 0 HD2 HIS A 92 15.223 -0.780 -4.261 1.00 72.43 H new ATOM 0 HE1 HIS A 92 16.101 -2.993 -0.788 1.00 70.44 H new ATOM 0 HE2 HIS A 92 15.888 -0.632 -1.728 1.00 20.05 H new ATOM 532 N ILE A 100 5.479 -8.840 -6.154 1.00 21.04 N ATOM 533 CA ILE A 100 6.407 -7.878 -5.661 1.00 42.13 C ATOM 534 C ILE A 100 6.798 -8.360 -4.268 1.00 72.12 C ATOM 535 O ILE A 100 5.907 -8.710 -3.468 1.00 54.14 O ATOM 536 CB ILE A 100 5.759 -6.474 -5.566 1.00 52.52 C ATOM 537 CG1 ILE A 100 5.134 -6.101 -6.906 1.00 35.34 C ATOM 538 CG2 ILE A 100 6.799 -5.424 -5.171 1.00 3.41 C ATOM 539 CD1 ILE A 100 4.403 -4.794 -6.884 1.00 22.23 C ATOM 0 HA ILE A 100 7.266 -7.788 -6.325 1.00 42.13 H new ATOM 0 HB ILE A 100 4.985 -6.502 -4.799 1.00 52.52 H new ATOM 0 HG12 ILE A 100 5.917 -6.057 -7.663 1.00 35.34 H new ATOM 0 HG13 ILE A 100 4.444 -6.889 -7.207 1.00 35.34 H new ATOM 0 HG21 ILE A 100 6.323 -4.445 -5.110 1.00 3.41 H new ATOM 0 HG22 ILE A 100 7.226 -5.681 -4.201 1.00 3.41 H new ATOM 0 HG23 ILE A 100 7.591 -5.396 -5.920 1.00 3.41 H new ATOM 0 HD11 ILE A 100 3.985 -4.594 -7.871 1.00 22.23 H new ATOM 0 HD12 ILE A 100 3.597 -4.840 -6.151 1.00 22.23 H new ATOM 0 HD13 ILE A 100 5.094 -3.995 -6.614 1.00 22.23 H new ATOM 551 N PRO A 101 8.104 -8.477 -3.977 1.00 15.24 N ATOM 552 CA PRO A 101 8.581 -8.952 -2.684 1.00 51.01 C ATOM 553 C PRO A 101 8.115 -8.064 -1.544 1.00 54.01 C ATOM 554 O PRO A 101 8.321 -6.836 -1.565 1.00 11.15 O ATOM 555 CB PRO A 101 10.109 -8.911 -2.799 1.00 24.24 C ATOM 556 CG PRO A 101 10.390 -8.849 -4.255 1.00 52.32 C ATOM 557 CD PRO A 101 9.215 -8.168 -4.888 1.00 15.15 C ATOM 0 HA PRO A 101 8.196 -9.947 -2.460 1.00 51.01 H new ATOM 0 HB2 PRO A 101 10.519 -8.044 -2.282 1.00 24.24 H new ATOM 0 HB3 PRO A 101 10.561 -9.794 -2.348 1.00 24.24 H new ATOM 0 HG2 PRO A 101 11.309 -8.296 -4.449 1.00 52.32 H new ATOM 0 HG3 PRO A 101 10.526 -9.849 -4.666 1.00 52.32 H new ATOM 0 HD2 PRO A 101 9.374 -7.093 -4.976 1.00 15.15 H new ATOM 0 HD3 PRO A 101 9.026 -8.546 -5.893 1.00 15.15 H new ATOM 565 N ALA A 102 7.528 -8.688 -0.539 1.00 53.55 N ATOM 566 CA ALA A 102 6.983 -7.996 0.624 1.00 12.33 C ATOM 567 C ALA A 102 8.047 -7.192 1.354 1.00 3.21 C ATOM 568 O ALA A 102 7.735 -6.191 1.993 1.00 4.54 O ATOM 569 CB ALA A 102 6.321 -8.978 1.558 1.00 42.04 C ATOM 0 H ALA A 102 7.413 -9.701 -0.503 1.00 53.55 H new ATOM 0 HA ALA A 102 6.233 -7.291 0.267 1.00 12.33 H new ATOM 0 HB1 ALA A 102 5.920 -8.446 2.420 1.00 42.04 H new ATOM 0 HB2 ALA A 102 5.511 -9.487 1.036 1.00 42.04 H new ATOM 0 HB3 ALA A 102 7.054 -9.712 1.893 1.00 42.04 H new ATOM 575 N ASP A 103 9.301 -7.624 1.246 1.00 70.32 N ATOM 576 CA ASP A 103 10.422 -6.887 1.830 1.00 43.10 C ATOM 577 C ASP A 103 10.557 -5.550 1.149 1.00 14.43 C ATOM 578 O ASP A 103 10.743 -4.534 1.801 1.00 72.40 O ATOM 579 CB ASP A 103 11.746 -7.639 1.683 1.00 62.33 C ATOM 580 CG ASP A 103 11.792 -8.947 2.417 1.00 33.42 C ATOM 581 OD1 ASP A 103 11.524 -9.989 1.798 1.00 24.31 O ATOM 582 OD2 ASP A 103 12.107 -8.970 3.625 1.00 43.12 O ATOM 0 H ASP A 103 9.568 -8.480 0.760 1.00 70.32 H new ATOM 0 HA ASP A 103 10.210 -6.766 2.892 1.00 43.10 H new ATOM 0 HB2 ASP A 103 11.932 -7.822 0.625 1.00 62.33 H new ATOM 0 HB3 ASP A 103 12.555 -7.003 2.044 1.00 62.33 H new ATOM 587 N VAL A 104 10.382 -5.549 -0.171 1.00 61.35 N ATOM 588 CA VAL A 104 10.504 -4.341 -0.966 1.00 74.22 C ATOM 589 C VAL A 104 9.314 -3.453 -0.687 1.00 23.03 C ATOM 590 O VAL A 104 9.449 -2.257 -0.563 1.00 24.21 O ATOM 591 CB VAL A 104 10.610 -4.662 -2.491 1.00 73.14 C ATOM 592 CG1 VAL A 104 10.551 -3.398 -3.335 1.00 4.13 C ATOM 593 CG2 VAL A 104 11.909 -5.386 -2.782 1.00 12.22 C ATOM 0 H VAL A 104 10.153 -6.383 -0.712 1.00 61.35 H new ATOM 0 HA VAL A 104 11.423 -3.826 -0.687 1.00 74.22 H new ATOM 0 HB VAL A 104 9.761 -5.294 -2.751 1.00 73.14 H new ATOM 0 HG11 VAL A 104 10.628 -3.661 -4.390 1.00 4.13 H new ATOM 0 HG12 VAL A 104 9.606 -2.885 -3.157 1.00 4.13 H new ATOM 0 HG13 VAL A 104 11.377 -2.741 -3.064 1.00 4.13 H new ATOM 0 HG21 VAL A 104 11.973 -5.605 -3.848 1.00 12.22 H new ATOM 0 HG22 VAL A 104 12.750 -4.757 -2.490 1.00 12.22 H new ATOM 0 HG23 VAL A 104 11.940 -6.318 -2.218 1.00 12.22 H new ATOM 603 N ILE A 105 8.157 -4.069 -0.550 1.00 23.41 N ATOM 604 CA ILE A 105 6.932 -3.354 -0.201 1.00 31.43 C ATOM 605 C ILE A 105 7.079 -2.687 1.176 1.00 13.01 C ATOM 606 O ILE A 105 6.702 -1.524 1.369 1.00 34.41 O ATOM 607 CB ILE A 105 5.720 -4.317 -0.194 1.00 14.43 C ATOM 608 CG1 ILE A 105 5.550 -4.942 -1.592 1.00 51.14 C ATOM 609 CG2 ILE A 105 4.446 -3.582 0.252 1.00 4.30 C ATOM 610 CD1 ILE A 105 4.485 -6.008 -1.687 1.00 33.40 C ATOM 0 H ILE A 105 8.033 -5.074 -0.675 1.00 23.41 H new ATOM 0 HA ILE A 105 6.760 -2.584 -0.953 1.00 31.43 H new ATOM 0 HB ILE A 105 5.900 -5.118 0.523 1.00 14.43 H new ATOM 0 HG12 ILE A 105 5.314 -4.149 -2.302 1.00 51.14 H new ATOM 0 HG13 ILE A 105 6.503 -5.373 -1.900 1.00 51.14 H new ATOM 0 HG21 ILE A 105 3.606 -4.276 0.250 1.00 4.30 H new ATOM 0 HG22 ILE A 105 4.587 -3.186 1.258 1.00 4.30 H new ATOM 0 HG23 ILE A 105 4.240 -2.761 -0.435 1.00 4.30 H new ATOM 0 HD11 ILE A 105 4.440 -6.387 -2.708 1.00 33.40 H new ATOM 0 HD12 ILE A 105 4.726 -6.825 -1.007 1.00 33.40 H new ATOM 0 HD13 ILE A 105 3.519 -5.582 -1.415 1.00 33.40 H new ATOM 622 N ASP A 106 7.673 -3.411 2.107 1.00 71.53 N ATOM 623 CA ASP A 106 7.891 -2.900 3.453 1.00 14.03 C ATOM 624 C ASP A 106 8.886 -1.767 3.422 1.00 25.14 C ATOM 625 O ASP A 106 8.656 -0.710 4.008 1.00 25.43 O ATOM 626 CB ASP A 106 8.370 -4.004 4.393 1.00 25.42 C ATOM 627 CG ASP A 106 8.732 -3.477 5.763 1.00 72.13 C ATOM 628 OD1 ASP A 106 7.842 -3.054 6.502 1.00 53.31 O ATOM 629 OD2 ASP A 106 9.923 -3.502 6.123 1.00 23.34 O ATOM 0 H ASP A 106 8.016 -4.360 1.957 1.00 71.53 H new ATOM 0 HA ASP A 106 6.940 -2.527 3.833 1.00 14.03 H new ATOM 0 HB2 ASP A 106 7.589 -4.758 4.491 1.00 25.42 H new ATOM 0 HB3 ASP A 106 9.237 -4.499 3.956 1.00 25.42 H new ATOM 634 N ALA A 107 9.974 -1.986 2.699 1.00 42.22 N ATOM 635 CA ALA A 107 11.010 -0.986 2.511 1.00 73.15 C ATOM 636 C ALA A 107 10.428 0.255 1.849 1.00 12.11 C ATOM 637 O ALA A 107 10.728 1.380 2.246 1.00 62.40 O ATOM 638 CB ALA A 107 12.141 -1.563 1.680 1.00 51.53 C ATOM 0 H ALA A 107 10.162 -2.869 2.224 1.00 42.22 H new ATOM 0 HA ALA A 107 11.409 -0.697 3.483 1.00 73.15 H new ATOM 0 HB1 ALA A 107 12.914 -0.807 1.543 1.00 51.53 H new ATOM 0 HB2 ALA A 107 12.565 -2.427 2.192 1.00 51.53 H new ATOM 0 HB3 ALA A 107 11.758 -1.870 0.707 1.00 51.53 H new ATOM 644 N TYR A 108 9.571 0.030 0.859 1.00 63.24 N ATOM 645 CA TYR A 108 8.859 1.084 0.168 1.00 23.12 C ATOM 646 C TYR A 108 8.113 1.935 1.158 1.00 21.31 C ATOM 647 O TYR A 108 8.377 3.108 1.272 1.00 53.03 O ATOM 648 CB TYR A 108 7.872 0.498 -0.861 1.00 73.04 C ATOM 649 CG TYR A 108 6.974 1.532 -1.517 1.00 20.23 C ATOM 650 CD1 TYR A 108 7.360 2.173 -2.661 1.00 1.00 C ATOM 651 CD2 TYR A 108 5.744 1.868 -0.966 1.00 40.35 C ATOM 652 CE1 TYR A 108 6.566 3.124 -3.251 1.00 34.01 C ATOM 653 CE2 TYR A 108 4.937 2.810 -1.543 1.00 55.34 C ATOM 654 CZ TYR A 108 5.346 3.441 -2.683 1.00 0.25 C ATOM 655 OH TYR A 108 4.544 4.412 -3.245 1.00 44.20 O ATOM 0 H TYR A 108 9.353 -0.905 0.514 1.00 63.24 H new ATOM 0 HA TYR A 108 9.588 1.697 -0.362 1.00 23.12 H new ATOM 0 HB2 TYR A 108 8.437 -0.021 -1.636 1.00 73.04 H new ATOM 0 HB3 TYR A 108 7.249 -0.248 -0.367 1.00 73.04 H new ATOM 0 HD1 TYR A 108 8.310 1.926 -3.110 1.00 1.00 H new ATOM 0 HD2 TYR A 108 5.418 1.375 -0.062 1.00 40.35 H new ATOM 0 HE1 TYR A 108 6.892 3.621 -4.153 1.00 34.01 H new ATOM 0 HE2 TYR A 108 3.983 3.053 -1.100 1.00 55.34 H new ATOM 0 HH TYR A 108 3.724 4.505 -2.717 1.00 44.20 H new ATOM 665 N HIS A 109 7.219 1.318 1.914 1.00 21.04 N ATOM 666 CA HIS A 109 6.399 2.058 2.856 1.00 51.12 C ATOM 667 C HIS A 109 7.207 2.606 4.032 1.00 11.01 C ATOM 668 O HIS A 109 6.758 3.494 4.745 1.00 62.40 O ATOM 669 CB HIS A 109 5.174 1.261 3.332 1.00 64.40 C ATOM 670 CG HIS A 109 4.161 0.998 2.245 1.00 75.34 C ATOM 671 ND1 HIS A 109 3.347 1.973 1.689 1.00 73.54 N ATOM 672 CD2 HIS A 109 3.848 -0.150 1.602 1.00 72.51 C ATOM 673 CE1 HIS A 109 2.590 1.403 0.755 1.00 41.42 C ATOM 674 NE2 HIS A 109 2.852 0.107 0.658 1.00 72.33 N ATOM 0 H HIS A 109 7.044 0.313 1.894 1.00 21.04 H new ATOM 0 HA HIS A 109 6.019 2.917 2.304 1.00 51.12 H new ATOM 0 HB2 HIS A 109 5.509 0.308 3.743 1.00 64.40 H new ATOM 0 HB3 HIS A 109 4.690 1.805 4.143 1.00 64.40 H new ATOM 0 HD2 HIS A 109 4.298 -1.114 1.789 1.00 72.51 H new ATOM 0 HE1 HIS A 109 1.860 1.926 0.156 1.00 41.42 H new ATOM 0 HE2 HIS A 109 2.416 -0.563 0.025 1.00 72.33 H new ATOM 682 N ALA A 110 8.390 2.073 4.236 1.00 11.00 N ATOM 683 CA ALA A 110 9.270 2.570 5.270 1.00 14.13 C ATOM 684 C ALA A 110 10.035 3.801 4.788 1.00 51.24 C ATOM 685 O ALA A 110 10.340 4.700 5.580 1.00 55.42 O ATOM 686 CB ALA A 110 10.240 1.490 5.717 1.00 33.31 C ATOM 0 H ALA A 110 8.766 1.293 3.698 1.00 11.00 H new ATOM 0 HA ALA A 110 8.655 2.858 6.123 1.00 14.13 H new ATOM 0 HB1 ALA A 110 10.892 1.886 6.495 1.00 33.31 H new ATOM 0 HB2 ALA A 110 9.682 0.640 6.109 1.00 33.31 H new ATOM 0 HB3 ALA A 110 10.843 1.168 4.868 1.00 33.31 H new ATOM 692 N ALA A 111 10.296 3.870 3.488 1.00 24.24 N ATOM 693 CA ALA A 111 11.083 4.951 2.932 1.00 13.41 C ATOM 694 C ALA A 111 10.163 6.037 2.513 1.00 51.51 C ATOM 695 O ALA A 111 10.399 7.225 2.736 1.00 74.14 O ATOM 696 CB ALA A 111 11.831 4.461 1.711 1.00 34.33 C ATOM 0 H ALA A 111 9.972 3.187 2.803 1.00 24.24 H new ATOM 0 HA ALA A 111 11.792 5.309 3.679 1.00 13.41 H new ATOM 0 HB1 ALA A 111 12.422 5.277 1.295 1.00 34.33 H new ATOM 0 HB2 ALA A 111 12.492 3.641 1.994 1.00 34.33 H new ATOM 0 HB3 ALA A 111 11.119 4.111 0.964 1.00 34.33 H new ATOM 702 N THR A 112 9.127 5.605 1.923 1.00 23.30 N ATOM 703 CA THR A 112 8.133 6.381 1.368 1.00 13.44 C ATOM 704 C THR A 112 6.832 6.239 2.222 1.00 3.14 C ATOM 705 O THR A 112 6.105 5.242 2.100 1.00 70.25 O ATOM 706 CB THR A 112 7.966 5.912 -0.102 1.00 43.14 C ATOM 707 OG1 THR A 112 9.156 6.226 -0.851 1.00 52.32 O ATOM 708 CG2 THR A 112 6.796 6.534 -0.735 1.00 41.02 C ATOM 709 OXT THR A 112 6.571 7.139 3.066 1.00 39.32 O ATOM 0 H THR A 112 8.948 4.607 1.813 1.00 23.30 H new ATOM 0 HA THR A 112 8.376 7.444 1.366 1.00 13.44 H new ATOM 0 HB THR A 112 7.810 4.833 -0.098 1.00 43.14 H new ATOM 0 HG1 THR A 112 9.421 5.448 -1.385 1.00 52.32 H new ATOM 0 HG21 THR A 112 6.709 6.183 -1.763 1.00 41.02 H new ATOM 0 HG22 THR A 112 5.896 6.263 -0.182 1.00 41.02 H new ATOM 0 HG23 THR A 112 6.913 7.618 -0.730 1.00 41.02 H new