USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 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= 1.14 K(o=1.1,f=-0.012) USER MOD Single : A 92 HIS :FLIP no HD1:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= -0.247 F(o=-1,f=-0.25) USER MOD Single : A 112 THR OG1 : rot 138:sc= 0.414 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.623 -0.593 -9.292 1.00 33.04 N ATOM 225 CA ALA A 81 3.508 0.021 -10.238 1.00 52.33 C ATOM 226 C ALA A 81 4.395 1.059 -9.557 1.00 51.10 C ATOM 227 O ALA A 81 5.563 1.196 -9.895 1.00 42.01 O ATOM 228 CB ALA A 81 2.709 0.634 -11.360 1.00 71.42 C ATOM 0 HA ALA A 81 4.164 -0.742 -10.657 1.00 52.33 H new ATOM 0 HB1 ALA A 81 3.386 1.099 -12.077 1.00 71.42 H new ATOM 0 HB2 ALA A 81 2.129 -0.142 -11.860 1.00 71.42 H new ATOM 0 HB3 ALA A 81 2.034 1.388 -10.956 1.00 71.42 H new ATOM 234 N ALA A 82 3.833 1.756 -8.578 1.00 0.12 N ATOM 235 CA ALA A 82 4.557 2.762 -7.810 1.00 52.45 C ATOM 236 C ALA A 82 5.661 2.114 -6.982 1.00 15.11 C ATOM 237 O ALA A 82 6.797 2.614 -6.943 1.00 51.42 O ATOM 238 CB ALA A 82 3.603 3.542 -6.917 1.00 54.40 C ATOM 0 H ALA A 82 2.860 1.640 -8.293 1.00 0.12 H new ATOM 0 HA ALA A 82 5.019 3.460 -8.508 1.00 52.45 H new ATOM 0 HB1 ALA A 82 4.162 4.288 -6.352 1.00 54.40 H new ATOM 0 HB2 ALA A 82 2.853 4.039 -7.532 1.00 54.40 H new ATOM 0 HB3 ALA A 82 3.110 2.858 -6.226 1.00 54.40 H new ATOM 244 N ILE A 83 5.333 0.985 -6.340 1.00 61.30 N ATOM 245 CA ILE A 83 6.315 0.225 -5.574 1.00 30.42 C ATOM 246 C ILE A 83 7.413 -0.265 -6.513 1.00 32.13 C ATOM 247 O ILE A 83 8.596 -0.191 -6.190 1.00 35.22 O ATOM 248 CB ILE A 83 5.674 -0.980 -4.815 1.00 51.53 C ATOM 249 CG1 ILE A 83 4.597 -0.479 -3.839 1.00 23.45 C ATOM 250 CG2 ILE A 83 6.746 -1.770 -4.055 1.00 64.04 C ATOM 251 CD1 ILE A 83 3.864 -1.578 -3.088 1.00 71.32 C ATOM 0 H ILE A 83 4.396 0.583 -6.339 1.00 61.30 H new ATOM 0 HA ILE A 83 6.736 0.887 -4.817 1.00 30.42 H new ATOM 0 HB ILE A 83 5.210 -1.641 -5.547 1.00 51.53 H new ATOM 0 HG12 ILE A 83 5.064 0.189 -3.115 1.00 23.45 H new ATOM 0 HG13 ILE A 83 3.869 0.112 -4.394 1.00 23.45 H new ATOM 0 HG21 ILE A 83 6.280 -2.606 -3.532 1.00 64.04 H new ATOM 0 HG22 ILE A 83 7.486 -2.150 -4.759 1.00 64.04 H new ATOM 0 HG23 ILE A 83 7.235 -1.117 -3.332 1.00 64.04 H new ATOM 0 HD11 ILE A 83 3.124 -1.133 -2.423 1.00 71.32 H new ATOM 0 HD12 ILE A 83 3.364 -2.234 -3.800 1.00 71.32 H new ATOM 0 HD13 ILE A 83 4.578 -2.156 -2.501 1.00 71.32 H new ATOM 263 N ARG A 84 7.007 -0.711 -7.696 1.00 14.55 N ATOM 264 CA ARG A 84 7.938 -1.148 -8.721 1.00 20.24 C ATOM 265 C ARG A 84 8.864 -0.016 -9.152 1.00 25.10 C ATOM 266 O ARG A 84 10.057 -0.216 -9.279 1.00 4.15 O ATOM 267 CB ARG A 84 7.207 -1.732 -9.913 1.00 63.12 C ATOM 268 CG ARG A 84 6.615 -3.102 -9.647 1.00 51.54 C ATOM 269 CD ARG A 84 5.829 -3.599 -10.835 1.00 45.11 C ATOM 270 NE ARG A 84 6.641 -3.605 -12.057 1.00 71.41 N ATOM 271 CZ ARG A 84 6.183 -3.799 -13.303 1.00 31.54 C ATOM 272 NH1 ARG A 84 4.916 -4.157 -13.512 1.00 1.30 N ATOM 273 NH2 ARG A 84 7.012 -3.668 -14.335 1.00 31.22 N ATOM 0 H ARG A 84 6.026 -0.779 -7.968 1.00 14.55 H new ATOM 0 HA ARG A 84 8.555 -1.935 -8.287 1.00 20.24 H new ATOM 0 HB2 ARG A 84 6.409 -1.051 -10.209 1.00 63.12 H new ATOM 0 HB3 ARG A 84 7.896 -1.800 -10.754 1.00 63.12 H new ATOM 0 HG2 ARG A 84 7.413 -3.807 -9.416 1.00 51.54 H new ATOM 0 HG3 ARG A 84 5.966 -3.057 -8.772 1.00 51.54 H new ATOM 0 HD2 ARG A 84 5.465 -4.607 -10.635 1.00 45.11 H new ATOM 0 HD3 ARG A 84 4.953 -2.967 -10.983 1.00 45.11 H new ATOM 0 HE ARG A 84 7.643 -3.448 -11.950 1.00 71.41 H new ATOM 0 HH11 ARG A 84 4.285 -4.286 -12.721 1.00 1.30 H new ATOM 0 HH12 ARG A 84 4.577 -4.302 -14.463 1.00 1.30 H new ATOM 0 HH21 ARG A 84 7.989 -3.422 -14.176 1.00 31.22 H new ATOM 0 HH22 ARG A 84 6.671 -3.814 -15.285 1.00 31.22 H new ATOM 287 N GLU A 85 8.302 1.175 -9.343 1.00 50.22 N ATOM 288 CA GLU A 85 9.077 2.367 -9.696 1.00 71.10 C ATOM 289 C GLU A 85 10.130 2.651 -8.646 1.00 14.12 C ATOM 290 O GLU A 85 11.299 2.869 -8.966 1.00 63.35 O ATOM 291 CB GLU A 85 8.168 3.588 -9.825 1.00 54.50 C ATOM 292 CG GLU A 85 7.286 3.596 -11.050 1.00 52.32 C ATOM 293 CD GLU A 85 8.081 3.704 -12.320 1.00 43.31 C ATOM 294 OE1 GLU A 85 8.575 4.813 -12.632 1.00 21.25 O ATOM 295 OE2 GLU A 85 8.192 2.716 -13.054 1.00 70.43 O ATOM 0 H GLU A 85 7.300 1.343 -9.258 1.00 50.22 H new ATOM 0 HA GLU A 85 9.560 2.172 -10.654 1.00 71.10 H new ATOM 0 HB2 GLU A 85 7.536 3.647 -8.939 1.00 54.50 H new ATOM 0 HB3 GLU A 85 8.787 4.485 -9.835 1.00 54.50 H new ATOM 0 HG2 GLU A 85 6.690 2.684 -11.073 1.00 52.32 H new ATOM 0 HG3 GLU A 85 6.588 4.431 -10.988 1.00 52.32 H new ATOM 302 N TRP A 86 9.716 2.598 -7.392 1.00 14.24 N ATOM 303 CA TRP A 86 10.581 2.865 -6.274 1.00 50.34 C ATOM 304 C TRP A 86 11.672 1.792 -6.222 1.00 12.01 C ATOM 305 O TRP A 86 12.865 2.091 -6.027 1.00 63.22 O ATOM 306 CB TRP A 86 9.721 2.866 -5.007 1.00 10.24 C ATOM 307 CG TRP A 86 10.454 3.111 -3.731 1.00 24.31 C ATOM 308 CD1 TRP A 86 10.614 4.296 -3.085 1.00 72.32 C ATOM 309 CD2 TRP A 86 11.104 2.129 -2.938 1.00 42.31 C ATOM 310 NE1 TRP A 86 11.348 4.110 -1.946 1.00 62.21 N ATOM 311 CE2 TRP A 86 11.662 2.785 -1.833 1.00 60.44 C ATOM 312 CE3 TRP A 86 11.271 0.756 -3.072 1.00 54.12 C ATOM 313 CZ2 TRP A 86 12.381 2.109 -0.862 1.00 62.10 C ATOM 314 CZ3 TRP A 86 11.984 0.084 -2.109 1.00 21.43 C ATOM 315 CH2 TRP A 86 12.533 0.762 -1.017 1.00 60.12 C ATOM 0 H TRP A 86 8.759 2.365 -7.127 1.00 14.24 H new ATOM 0 HA TRP A 86 11.073 3.833 -6.366 1.00 50.34 H new ATOM 0 HB2 TRP A 86 8.949 3.628 -5.114 1.00 10.24 H new ATOM 0 HB3 TRP A 86 9.212 1.905 -4.934 1.00 10.24 H new ATOM 0 HD1 TRP A 86 10.220 5.244 -3.421 1.00 72.32 H new ATOM 0 HE1 TRP A 86 11.617 4.841 -1.288 1.00 62.21 H new ATOM 0 HE3 TRP A 86 10.849 0.229 -3.915 1.00 54.12 H new ATOM 0 HZ2 TRP A 86 12.805 2.628 -0.015 1.00 62.10 H new ATOM 0 HZ3 TRP A 86 12.122 -0.983 -2.197 1.00 21.43 H new ATOM 0 HH2 TRP A 86 13.091 0.206 -0.278 1.00 60.12 H new ATOM 326 N ALA A 87 11.256 0.553 -6.438 1.00 52.04 N ATOM 327 CA ALA A 87 12.142 -0.591 -6.471 1.00 61.03 C ATOM 328 C ALA A 87 13.203 -0.401 -7.533 1.00 33.51 C ATOM 329 O ALA A 87 14.388 -0.587 -7.271 1.00 23.41 O ATOM 330 CB ALA A 87 11.349 -1.854 -6.746 1.00 53.45 C ATOM 0 H ALA A 87 10.277 0.315 -6.597 1.00 52.04 H new ATOM 0 HA ALA A 87 12.631 -0.685 -5.501 1.00 61.03 H new ATOM 0 HB1 ALA A 87 12.024 -2.710 -6.769 1.00 53.45 H new ATOM 0 HB2 ALA A 87 10.608 -1.997 -5.959 1.00 53.45 H new ATOM 0 HB3 ALA A 87 10.844 -1.764 -7.708 1.00 53.45 H new ATOM 336 N ARG A 88 12.773 0.024 -8.711 1.00 5.23 N ATOM 337 CA ARG A 88 13.667 0.266 -9.836 1.00 62.11 C ATOM 338 C ARG A 88 14.666 1.384 -9.497 1.00 44.35 C ATOM 339 O ARG A 88 15.841 1.301 -9.842 1.00 53.12 O ATOM 340 CB ARG A 88 12.875 0.646 -11.103 1.00 3.03 C ATOM 341 CG ARG A 88 11.925 -0.421 -11.663 1.00 63.52 C ATOM 342 CD ARG A 88 12.613 -1.508 -12.500 1.00 33.32 C ATOM 343 NE ARG A 88 13.585 -2.334 -11.768 1.00 21.21 N ATOM 344 CZ ARG A 88 13.605 -3.682 -11.778 1.00 51.34 C ATOM 345 NH1 ARG A 88 12.577 -4.371 -12.263 1.00 73.24 N ATOM 346 NH2 ARG A 88 14.637 -4.335 -11.261 1.00 31.51 N ATOM 0 H ARG A 88 11.792 0.212 -8.916 1.00 5.23 H new ATOM 0 HA ARG A 88 14.213 -0.657 -10.031 1.00 62.11 H new ATOM 0 HB2 ARG A 88 12.292 1.541 -10.885 1.00 3.03 H new ATOM 0 HB3 ARG A 88 13.588 0.912 -11.884 1.00 3.03 H new ATOM 0 HG2 ARG A 88 11.402 -0.896 -10.833 1.00 63.52 H new ATOM 0 HG3 ARG A 88 11.170 0.069 -12.277 1.00 63.52 H new ATOM 0 HD2 ARG A 88 11.848 -2.161 -12.920 1.00 33.32 H new ATOM 0 HD3 ARG A 88 13.122 -1.032 -13.338 1.00 33.32 H new ATOM 0 HE ARG A 88 14.294 -1.853 -11.214 1.00 21.21 H new ATOM 0 HH11 ARG A 88 11.763 -3.880 -12.632 1.00 73.24 H new ATOM 0 HH12 ARG A 88 12.602 -5.391 -12.266 1.00 73.24 H new ATOM 0 HH21 ARG A 88 15.417 -3.817 -10.855 1.00 31.51 H new ATOM 0 HH22 ARG A 88 14.651 -5.355 -11.269 1.00 31.51 H new ATOM 360 N ARG A 89 14.184 2.420 -8.804 1.00 2.33 N ATOM 361 CA ARG A 89 15.033 3.559 -8.396 1.00 55.12 C ATOM 362 C ARG A 89 16.141 3.090 -7.466 1.00 13.43 C ATOM 363 O ARG A 89 17.306 3.439 -7.633 1.00 21.12 O ATOM 364 CB ARG A 89 14.211 4.624 -7.655 1.00 61.12 C ATOM 365 CG ARG A 89 13.104 5.278 -8.458 1.00 62.14 C ATOM 366 CD ARG A 89 13.637 6.124 -9.591 1.00 2.01 C ATOM 367 NE ARG A 89 12.541 6.772 -10.314 1.00 12.41 N ATOM 368 CZ ARG A 89 12.486 8.068 -10.646 1.00 40.44 C ATOM 369 NH1 ARG A 89 13.492 8.885 -10.352 1.00 2.24 N ATOM 370 NH2 ARG A 89 11.413 8.543 -11.260 1.00 20.51 N ATOM 0 H ARG A 89 13.210 2.500 -8.510 1.00 2.33 H new ATOM 0 HA ARG A 89 15.456 3.987 -9.305 1.00 55.12 H new ATOM 0 HB2 ARG A 89 13.770 4.165 -6.770 1.00 61.12 H new ATOM 0 HB3 ARG A 89 14.890 5.402 -7.306 1.00 61.12 H new ATOM 0 HG2 ARG A 89 12.447 4.507 -8.861 1.00 62.14 H new ATOM 0 HG3 ARG A 89 12.498 5.899 -7.798 1.00 62.14 H new ATOM 0 HD2 ARG A 89 14.317 6.880 -9.198 1.00 2.01 H new ATOM 0 HD3 ARG A 89 14.213 5.502 -10.276 1.00 2.01 H new ATOM 0 HE ARG A 89 11.752 6.186 -10.588 1.00 12.41 H new ATOM 0 HH11 ARG A 89 14.316 8.526 -9.869 1.00 2.24 H new ATOM 0 HH12 ARG A 89 13.440 9.871 -10.609 1.00 2.24 H new ATOM 0 HH21 ARG A 89 10.633 7.922 -11.478 1.00 20.51 H new ATOM 0 HH22 ARG A 89 11.366 9.529 -11.515 1.00 20.51 H new ATOM 384 N ASN A 90 15.764 2.263 -6.522 1.00 32.43 N ATOM 385 CA ASN A 90 16.679 1.777 -5.497 1.00 53.25 C ATOM 386 C ASN A 90 17.576 0.660 -6.006 1.00 1.32 C ATOM 387 O ASN A 90 18.699 0.498 -5.540 1.00 65.41 O ATOM 388 CB ASN A 90 15.899 1.338 -4.256 1.00 42.42 C ATOM 389 CG ASN A 90 15.373 2.507 -3.439 1.00 75.04 C ATOM 390 OD1 ASN A 90 16.013 2.961 -2.488 1.00 53.41 O ATOM 391 ND2 ASN A 90 14.230 3.022 -3.807 1.00 24.21 N ATOM 0 H ASN A 90 14.814 1.902 -6.435 1.00 32.43 H new ATOM 0 HA ASN A 90 17.336 2.603 -5.225 1.00 53.25 H new ATOM 0 HB2 ASN A 90 15.062 0.711 -4.563 1.00 42.42 H new ATOM 0 HB3 ASN A 90 16.544 0.724 -3.627 1.00 42.42 H new ATOM 0 HD21 ASN A 90 13.845 3.821 -3.303 1.00 24.21 H new ATOM 0 HD22 ASN A 90 13.723 2.625 -4.598 1.00 24.21 H new ATOM 398 N GLY A 91 17.097 -0.087 -6.966 1.00 15.11 N ATOM 399 CA GLY A 91 17.894 -1.156 -7.526 1.00 74.00 C ATOM 400 C GLY A 91 17.424 -2.514 -7.066 1.00 72.23 C ATOM 401 O GLY A 91 18.176 -3.495 -7.102 1.00 65.20 O ATOM 0 H GLY A 91 16.169 0.020 -7.376 1.00 15.11 H new ATOM 0 HA2 GLY A 91 17.852 -1.107 -8.614 1.00 74.00 H new ATOM 0 HA3 GLY A 91 18.937 -1.018 -7.241 1.00 74.00 H new ATOM 405 N HIS A 92 16.182 -2.581 -6.649 1.00 51.01 N ATOM 406 CA HIS A 92 15.595 -3.817 -6.203 1.00 63.31 C ATOM 407 C HIS A 92 15.164 -4.611 -7.400 1.00 71.12 C ATOM 408 O HIS A 92 14.487 -4.088 -8.292 1.00 23.53 O ATOM 409 CB HIS A 92 14.400 -3.575 -5.285 1.00 34.15 C ATOM 410 CG HIS A 92 14.747 -3.011 -3.943 1.00 52.43 C ATOM 411 ND1 HIS A 92 14.643 -1.751 -3.481 1.00 44.24 N flip ATOM 412 CD2 HIS A 92 15.273 -3.748 -2.907 1.00 22.32 C flip ATOM 413 CE1 HIS A 92 15.103 -1.697 -2.169 1.00 33.13 C flip ATOM 414 NE2 HIS A 92 15.469 -2.930 -1.876 1.00 31.32 N flip ATOM 0 H HIS A 92 15.552 -1.780 -6.610 1.00 51.01 H new ATOM 0 HA HIS A 92 16.342 -4.367 -5.632 1.00 63.31 H new ATOM 0 HB2 HIS A 92 13.709 -2.895 -5.782 1.00 34.15 H new ATOM 0 HB3 HIS A 92 13.872 -4.518 -5.142 1.00 34.15 H new ATOM 0 HD2 HIS A 92 15.489 -4.806 -2.927 1.00 22.32 H new ATOM 0 HE1 HIS A 92 15.150 -0.830 -1.527 1.00 33.13 H new ATOM 0 HE2 HIS A 92 15.852 -3.219 -0.976 1.00 31.32 H new ATOM 532 N ILE A 100 5.478 -8.812 -6.088 1.00 33.11 N ATOM 533 CA ILE A 100 6.359 -7.835 -5.527 1.00 13.32 C ATOM 534 C ILE A 100 6.718 -8.303 -4.125 1.00 13.05 C ATOM 535 O ILE A 100 5.817 -8.568 -3.310 1.00 24.13 O ATOM 536 CB ILE A 100 5.706 -6.429 -5.472 1.00 72.43 C ATOM 537 CG1 ILE A 100 5.245 -6.011 -6.874 1.00 25.05 C ATOM 538 CG2 ILE A 100 6.697 -5.400 -4.913 1.00 53.41 C ATOM 539 CD1 ILE A 100 4.575 -4.660 -6.921 1.00 53.24 C ATOM 0 HA ILE A 100 7.246 -7.741 -6.153 1.00 13.32 H new ATOM 0 HB ILE A 100 4.840 -6.471 -4.811 1.00 72.43 H new ATOM 0 HG12 ILE A 100 6.107 -6.001 -7.541 1.00 25.05 H new ATOM 0 HG13 ILE A 100 4.554 -6.762 -7.257 1.00 25.05 H new ATOM 0 HG21 ILE A 100 6.223 -4.419 -4.881 1.00 53.41 H new ATOM 0 HG22 ILE A 100 6.995 -5.692 -3.906 1.00 53.41 H new ATOM 0 HG23 ILE A 100 7.577 -5.357 -5.554 1.00 53.41 H new ATOM 0 HD11 ILE A 100 4.278 -4.436 -7.946 1.00 53.24 H new ATOM 0 HD12 ILE A 100 3.692 -4.669 -6.281 1.00 53.24 H new ATOM 0 HD13 ILE A 100 5.270 -3.897 -6.570 1.00 53.24 H new ATOM 551 N PRO A 101 8.015 -8.482 -3.840 1.00 61.50 N ATOM 552 CA PRO A 101 8.469 -8.957 -2.544 1.00 35.41 C ATOM 553 C PRO A 101 8.064 -8.012 -1.429 1.00 42.34 C ATOM 554 O PRO A 101 8.239 -6.778 -1.538 1.00 1.51 O ATOM 555 CB PRO A 101 9.999 -9.006 -2.669 1.00 2.53 C ATOM 556 CG PRO A 101 10.278 -8.983 -4.129 1.00 25.43 C ATOM 557 CD PRO A 101 9.144 -8.238 -4.761 1.00 21.12 C ATOM 0 HA PRO A 101 8.031 -9.923 -2.293 1.00 35.41 H new ATOM 0 HB2 PRO A 101 10.461 -8.156 -2.167 1.00 2.53 H new ATOM 0 HB3 PRO A 101 10.402 -9.907 -2.206 1.00 2.53 H new ATOM 0 HG2 PRO A 101 11.229 -8.492 -4.336 1.00 25.43 H new ATOM 0 HG3 PRO A 101 10.349 -9.995 -4.527 1.00 25.43 H new ATOM 0 HD2 PRO A 101 9.364 -7.174 -4.853 1.00 21.12 H new ATOM 0 HD3 PRO A 101 8.931 -8.607 -5.764 1.00 21.12 H new ATOM 565 N ALA A 102 7.543 -8.582 -0.358 1.00 33.14 N ATOM 566 CA ALA A 102 7.103 -7.830 0.803 1.00 2.34 C ATOM 567 C ALA A 102 8.262 -7.060 1.410 1.00 61.15 C ATOM 568 O ALA A 102 8.066 -6.038 2.026 1.00 13.22 O ATOM 569 CB ALA A 102 6.464 -8.748 1.821 1.00 71.05 C ATOM 0 H ALA A 102 7.412 -9.590 -0.269 1.00 33.14 H new ATOM 0 HA ALA A 102 6.351 -7.108 0.484 1.00 2.34 H new ATOM 0 HB1 ALA A 102 6.141 -8.166 2.684 1.00 71.05 H new ATOM 0 HB2 ALA A 102 5.602 -9.243 1.374 1.00 71.05 H new ATOM 0 HB3 ALA A 102 7.188 -9.498 2.140 1.00 71.05 H new ATOM 575 N ASP A 103 9.468 -7.555 1.187 1.00 12.01 N ATOM 576 CA ASP A 103 10.697 -6.884 1.598 1.00 12.21 C ATOM 577 C ASP A 103 10.798 -5.517 0.924 1.00 23.42 C ATOM 578 O ASP A 103 11.126 -4.515 1.561 1.00 23.55 O ATOM 579 CB ASP A 103 11.908 -7.757 1.238 1.00 60.04 C ATOM 580 CG ASP A 103 13.240 -7.100 1.513 1.00 23.03 C ATOM 581 OD1 ASP A 103 13.637 -6.987 2.686 1.00 14.21 O ATOM 582 OD2 ASP A 103 13.946 -6.730 0.547 1.00 61.33 O ATOM 0 H ASP A 103 9.626 -8.443 0.711 1.00 12.01 H new ATOM 0 HA ASP A 103 10.683 -6.734 2.677 1.00 12.21 H new ATOM 0 HB2 ASP A 103 11.851 -8.689 1.800 1.00 60.04 H new ATOM 0 HB3 ASP A 103 11.854 -8.018 0.181 1.00 60.04 H new ATOM 587 N VAL A 104 10.421 -5.475 -0.351 1.00 22.12 N ATOM 588 CA VAL A 104 10.453 -4.245 -1.124 1.00 3.05 C ATOM 589 C VAL A 104 9.276 -3.374 -0.713 1.00 15.11 C ATOM 590 O VAL A 104 9.403 -2.169 -0.597 1.00 50.53 O ATOM 591 CB VAL A 104 10.391 -4.526 -2.657 1.00 43.12 C ATOM 592 CG1 VAL A 104 10.361 -3.233 -3.459 1.00 22.51 C ATOM 593 CG2 VAL A 104 11.574 -5.365 -3.091 1.00 32.15 C ATOM 0 H VAL A 104 10.088 -6.287 -0.870 1.00 22.12 H new ATOM 0 HA VAL A 104 11.394 -3.734 -0.921 1.00 3.05 H new ATOM 0 HB VAL A 104 9.469 -5.073 -2.852 1.00 43.12 H new ATOM 0 HG11 VAL A 104 10.318 -3.466 -4.523 1.00 22.51 H new ATOM 0 HG12 VAL A 104 9.483 -2.651 -3.179 1.00 22.51 H new ATOM 0 HG13 VAL A 104 11.261 -2.654 -3.250 1.00 22.51 H new ATOM 0 HG21 VAL A 104 11.514 -5.551 -4.163 1.00 32.15 H new ATOM 0 HG22 VAL A 104 12.499 -4.834 -2.866 1.00 32.15 H new ATOM 0 HG23 VAL A 104 11.562 -6.315 -2.557 1.00 32.15 H new ATOM 603 N ILE A 105 8.142 -4.011 -0.465 1.00 0.12 N ATOM 604 CA ILE A 105 6.931 -3.307 -0.040 1.00 0.10 C ATOM 605 C ILE A 105 7.146 -2.647 1.332 1.00 1.13 C ATOM 606 O ILE A 105 6.764 -1.489 1.552 1.00 51.11 O ATOM 607 CB ILE A 105 5.710 -4.264 0.027 1.00 61.41 C ATOM 608 CG1 ILE A 105 5.487 -4.928 -1.343 1.00 20.53 C ATOM 609 CG2 ILE A 105 4.458 -3.495 0.467 1.00 54.15 C ATOM 610 CD1 ILE A 105 4.390 -5.978 -1.367 1.00 43.02 C ATOM 0 H ILE A 105 8.030 -5.021 -0.550 1.00 0.12 H new ATOM 0 HA ILE A 105 6.723 -2.537 -0.783 1.00 0.10 H new ATOM 0 HB ILE A 105 5.909 -5.044 0.762 1.00 61.41 H new ATOM 0 HG12 ILE A 105 5.247 -4.154 -2.072 1.00 20.53 H new ATOM 0 HG13 ILE A 105 6.421 -5.390 -1.664 1.00 20.53 H new ATOM 0 HG21 ILE A 105 3.609 -4.177 0.510 1.00 54.15 H new ATOM 0 HG22 ILE A 105 4.625 -3.061 1.453 1.00 54.15 H new ATOM 0 HG23 ILE A 105 4.249 -2.700 -0.249 1.00 54.15 H new ATOM 0 HD11 ILE A 105 4.304 -6.391 -2.372 1.00 43.02 H new ATOM 0 HD12 ILE A 105 4.635 -6.776 -0.666 1.00 43.02 H new ATOM 0 HD13 ILE A 105 3.443 -5.521 -1.080 1.00 43.02 H new ATOM 622 N ASP A 106 7.791 -3.370 2.226 1.00 31.53 N ATOM 623 CA ASP A 106 8.079 -2.870 3.558 1.00 74.34 C ATOM 624 C ASP A 106 9.059 -1.740 3.470 1.00 54.40 C ATOM 625 O ASP A 106 8.847 -0.677 4.059 1.00 22.03 O ATOM 626 CB ASP A 106 8.621 -3.972 4.472 1.00 21.41 C ATOM 627 CG ASP A 106 9.036 -3.444 5.832 1.00 62.21 C ATOM 628 OD1 ASP A 106 8.161 -3.159 6.671 1.00 52.14 O ATOM 629 OD2 ASP A 106 10.242 -3.304 6.086 1.00 63.14 O ATOM 0 H ASP A 106 8.129 -4.316 2.052 1.00 31.53 H new ATOM 0 HA ASP A 106 7.146 -2.513 3.995 1.00 74.34 H new ATOM 0 HB2 ASP A 106 7.859 -4.741 4.601 1.00 21.41 H new ATOM 0 HB3 ASP A 106 9.477 -4.449 3.994 1.00 21.41 H new ATOM 634 N ALA A 107 10.112 -1.951 2.698 1.00 71.34 N ATOM 635 CA ALA A 107 11.116 -0.931 2.474 1.00 61.42 C ATOM 636 C ALA A 107 10.483 0.320 1.843 1.00 74.24 C ATOM 637 O ALA A 107 10.778 1.450 2.242 1.00 30.45 O ATOM 638 CB ALA A 107 12.221 -1.491 1.605 1.00 3.04 C ATOM 0 H ALA A 107 10.292 -2.830 2.213 1.00 71.34 H new ATOM 0 HA ALA A 107 11.547 -0.631 3.429 1.00 61.42 H new ATOM 0 HB1 ALA A 107 12.976 -0.723 1.437 1.00 3.04 H new ATOM 0 HB2 ALA A 107 12.678 -2.346 2.103 1.00 3.04 H new ATOM 0 HB3 ALA A 107 11.806 -1.808 0.648 1.00 3.04 H new ATOM 644 N TYR A 108 9.585 0.093 0.885 1.00 14.54 N ATOM 645 CA TYR A 108 8.815 1.145 0.237 1.00 35.54 C ATOM 646 C TYR A 108 8.096 1.959 1.278 1.00 44.24 C ATOM 647 O TYR A 108 8.317 3.128 1.382 1.00 73.01 O ATOM 648 CB TYR A 108 7.796 0.541 -0.748 1.00 30.30 C ATOM 649 CG TYR A 108 6.911 1.546 -1.485 1.00 65.23 C ATOM 650 CD1 TYR A 108 7.339 2.137 -2.647 1.00 34.13 C ATOM 651 CD2 TYR A 108 5.638 1.871 -1.021 1.00 15.31 C ATOM 652 CE1 TYR A 108 6.545 3.031 -3.338 1.00 44.51 C ATOM 653 CE2 TYR A 108 4.835 2.768 -1.702 1.00 63.14 C ATOM 654 CZ TYR A 108 5.295 3.341 -2.866 1.00 3.41 C ATOM 655 OH TYR A 108 4.506 4.227 -3.566 1.00 21.42 O ATOM 0 H TYR A 108 9.372 -0.841 0.535 1.00 14.54 H new ATOM 0 HA TYR A 108 9.498 1.787 -0.320 1.00 35.54 H new ATOM 0 HB2 TYR A 108 8.338 -0.048 -1.487 1.00 30.30 H new ATOM 0 HB3 TYR A 108 7.153 -0.148 -0.200 1.00 30.30 H new ATOM 0 HD1 TYR A 108 8.320 1.897 -3.030 1.00 34.13 H new ATOM 0 HD2 TYR A 108 5.272 1.414 -0.113 1.00 15.31 H new ATOM 0 HE1 TYR A 108 6.908 3.485 -4.248 1.00 44.51 H new ATOM 0 HE2 TYR A 108 3.855 3.017 -1.323 1.00 63.14 H new ATOM 0 HH TYR A 108 3.650 4.340 -3.102 1.00 21.42 H new ATOM 665 N HIS A 109 7.297 1.310 2.101 1.00 34.13 N ATOM 666 CA HIS A 109 6.534 2.025 3.121 1.00 34.41 C ATOM 667 C HIS A 109 7.394 2.536 4.271 1.00 34.10 C ATOM 668 O HIS A 109 6.931 3.320 5.114 1.00 13.12 O ATOM 669 CB HIS A 109 5.332 1.220 3.616 1.00 35.14 C ATOM 670 CG HIS A 109 4.235 1.143 2.602 1.00 5.15 C ATOM 671 ND1 HIS A 109 4.049 0.284 1.578 1.00 60.02 N flip ATOM 672 CD2 HIS A 109 3.191 2.039 2.536 1.00 54.34 C flip ATOM 673 CE1 HIS A 109 2.898 0.652 0.880 1.00 2.55 C flip ATOM 674 NE2 HIS A 109 2.427 1.717 1.504 1.00 63.14 N flip ATOM 0 H HIS A 109 7.155 0.300 2.090 1.00 34.13 H new ATOM 0 HA HIS A 109 6.142 2.913 2.625 1.00 34.41 H new ATOM 0 HB2 HIS A 109 5.656 0.211 3.873 1.00 35.14 H new ATOM 0 HB3 HIS A 109 4.947 1.674 4.529 1.00 35.14 H new ATOM 0 HD1 HIS A 109 4.652 -0.507 1.351 1.00 60.02 H new ATOM 0 HD2 HIS A 109 3.024 2.865 3.212 1.00 54.34 H new ATOM 0 HE1 HIS A 109 2.479 0.167 0.011 1.00 2.55 H new ATOM 682 N ALA A 110 8.620 2.073 4.334 1.00 3.41 N ATOM 683 CA ALA A 110 9.567 2.553 5.310 1.00 73.24 C ATOM 684 C ALA A 110 10.251 3.815 4.816 1.00 62.02 C ATOM 685 O ALA A 110 10.610 4.684 5.611 1.00 21.53 O ATOM 686 CB ALA A 110 10.611 1.492 5.618 1.00 4.34 C ATOM 0 H ALA A 110 8.988 1.354 3.711 1.00 3.41 H new ATOM 0 HA ALA A 110 9.018 2.781 6.223 1.00 73.24 H new ATOM 0 HB1 ALA A 110 11.314 1.877 6.357 1.00 4.34 H new ATOM 0 HB2 ALA A 110 10.120 0.603 6.013 1.00 4.34 H new ATOM 0 HB3 ALA A 110 11.148 1.234 4.705 1.00 4.34 H new ATOM 692 N ALA A 111 10.404 3.936 3.514 1.00 72.12 N ATOM 693 CA ALA A 111 11.117 5.053 2.933 1.00 13.14 C ATOM 694 C ALA A 111 10.138 6.097 2.499 1.00 2.11 C ATOM 695 O ALA A 111 10.369 7.309 2.605 1.00 35.03 O ATOM 696 CB ALA A 111 11.871 4.568 1.714 1.00 51.42 C ATOM 0 H ALA A 111 10.041 3.268 2.834 1.00 72.12 H new ATOM 0 HA ALA A 111 11.805 5.471 3.668 1.00 13.14 H new ATOM 0 HB1 ALA A 111 12.413 5.401 1.266 1.00 51.42 H new ATOM 0 HB2 ALA A 111 12.577 3.792 2.008 1.00 51.42 H new ATOM 0 HB3 ALA A 111 11.167 4.162 0.988 1.00 51.42 H new ATOM 702 N THR A 112 9.068 5.611 2.033 1.00 0.34 N ATOM 703 CA THR A 112 8.050 6.334 1.452 1.00 43.23 C ATOM 704 C THR A 112 6.739 6.099 2.257 1.00 61.35 C ATOM 705 O THR A 112 5.989 5.150 1.976 1.00 54.03 O ATOM 706 CB THR A 112 7.962 5.839 -0.005 1.00 41.20 C ATOM 707 OG1 THR A 112 9.177 6.169 -0.704 1.00 70.21 O ATOM 708 CG2 THR A 112 6.808 6.404 -0.720 1.00 55.21 C ATOM 709 OXT THR A 112 6.492 6.861 3.223 1.00 37.62 O ATOM 0 H THR A 112 8.875 4.610 2.055 1.00 0.34 H new ATOM 0 HA THR A 112 8.223 7.410 1.459 1.00 43.23 H new ATOM 0 HB THR A 112 7.828 4.758 0.025 1.00 41.20 H new ATOM 0 HG1 THR A 112 9.447 5.413 -1.265 1.00 70.21 H new ATOM 0 HG21 THR A 112 6.791 6.024 -1.742 1.00 55.21 H new ATOM 0 HG22 THR A 112 5.888 6.116 -0.211 1.00 55.21 H new ATOM 0 HG23 THR A 112 6.888 7.491 -0.738 1.00 55.21 H new