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= 1.01 K(o=1,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.504 X(o=-0.5,f=-0.45) USER MOD Single : A 108 TYR OH : rot 165:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.197 X(o=-0.2,f=0.03) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.593 -0.848 -8.856 1.00 53.11 N ATOM 225 CA ALA A 81 3.457 -0.365 -9.914 1.00 23.44 C ATOM 226 C ALA A 81 4.411 0.662 -9.349 1.00 74.00 C ATOM 227 O ALA A 81 5.583 0.663 -9.672 1.00 0.22 O ATOM 228 CB ALA A 81 2.647 0.223 -11.061 1.00 55.14 C ATOM 0 HA ALA A 81 4.026 -1.203 -10.315 1.00 23.44 H new ATOM 0 HB1 ALA A 81 3.323 0.577 -11.840 1.00 55.14 H new ATOM 0 HB2 ALA A 81 1.989 -0.543 -11.472 1.00 55.14 H new ATOM 0 HB3 ALA A 81 2.048 1.057 -10.694 1.00 55.14 H new ATOM 234 N ALA A 82 3.900 1.498 -8.456 1.00 3.10 N ATOM 235 CA ALA A 82 4.703 2.502 -7.790 1.00 33.42 C ATOM 236 C ALA A 82 5.806 1.845 -6.952 1.00 21.43 C ATOM 237 O ALA A 82 6.941 2.311 -6.950 1.00 1.31 O ATOM 238 CB ALA A 82 3.828 3.407 -6.938 1.00 74.02 C ATOM 0 H ALA A 82 2.919 1.496 -8.176 1.00 3.10 H new ATOM 0 HA ALA A 82 5.184 3.119 -8.548 1.00 33.42 H new ATOM 0 HB1 ALA A 82 4.449 4.155 -6.445 1.00 74.02 H new ATOM 0 HB2 ALA A 82 3.094 3.905 -7.572 1.00 74.02 H new ATOM 0 HB3 ALA A 82 3.312 2.811 -6.185 1.00 74.02 H new ATOM 244 N ILE A 83 5.463 0.747 -6.264 1.00 53.35 N ATOM 245 CA ILE A 83 6.438 -0.031 -5.489 1.00 25.50 C ATOM 246 C ILE A 83 7.528 -0.553 -6.426 1.00 13.43 C ATOM 247 O ILE A 83 8.713 -0.448 -6.139 1.00 52.30 O ATOM 248 CB ILE A 83 5.779 -1.249 -4.756 1.00 3.53 C ATOM 249 CG1 ILE A 83 4.653 -0.780 -3.827 1.00 4.33 C ATOM 250 CG2 ILE A 83 6.831 -2.026 -3.957 1.00 75.33 C ATOM 251 CD1 ILE A 83 3.914 -1.902 -3.121 1.00 10.21 C ATOM 0 H ILE A 83 4.513 0.377 -6.229 1.00 53.35 H new ATOM 0 HA ILE A 83 6.856 0.632 -4.732 1.00 25.50 H new ATOM 0 HB ILE A 83 5.352 -1.909 -5.511 1.00 3.53 H new ATOM 0 HG12 ILE A 83 5.073 -0.110 -3.077 1.00 4.33 H new ATOM 0 HG13 ILE A 83 3.937 -0.199 -4.408 1.00 4.33 H new ATOM 0 HG21 ILE A 83 6.357 -2.869 -3.454 1.00 75.33 H new ATOM 0 HG22 ILE A 83 7.602 -2.394 -4.633 1.00 75.33 H new ATOM 0 HG23 ILE A 83 7.283 -1.368 -3.215 1.00 75.33 H new ATOM 0 HD11 ILE A 83 3.135 -1.481 -2.485 1.00 10.21 H new ATOM 0 HD12 ILE A 83 3.461 -2.561 -3.861 1.00 10.21 H new ATOM 0 HD13 ILE A 83 4.614 -2.470 -2.509 1.00 10.21 H new ATOM 263 N ARG A 84 7.098 -1.058 -7.567 1.00 62.52 N ATOM 264 CA ARG A 84 7.985 -1.609 -8.585 1.00 14.23 C ATOM 265 C ARG A 84 8.929 -0.556 -9.140 1.00 64.00 C ATOM 266 O ARG A 84 10.135 -0.789 -9.282 1.00 61.05 O ATOM 267 CB ARG A 84 7.163 -2.203 -9.710 1.00 31.41 C ATOM 268 CG ARG A 84 6.552 -3.547 -9.388 1.00 31.12 C ATOM 269 CD ARG A 84 5.494 -3.920 -10.404 1.00 54.44 C ATOM 270 NE ARG A 84 5.973 -3.791 -11.787 1.00 73.12 N ATOM 271 CZ ARG A 84 5.179 -3.667 -12.862 1.00 62.33 C ATOM 272 NH1 ARG A 84 3.854 -3.713 -12.726 1.00 52.24 N ATOM 273 NH2 ARG A 84 5.714 -3.485 -14.063 1.00 71.12 N ATOM 0 H ARG A 84 6.111 -1.100 -7.820 1.00 62.52 H new ATOM 0 HA ARG A 84 8.590 -2.385 -8.116 1.00 14.23 H new ATOM 0 HB2 ARG A 84 6.365 -1.507 -9.969 1.00 31.41 H new ATOM 0 HB3 ARG A 84 7.795 -2.306 -10.592 1.00 31.41 H new ATOM 0 HG2 ARG A 84 7.330 -4.310 -9.372 1.00 31.12 H new ATOM 0 HG3 ARG A 84 6.111 -3.521 -8.392 1.00 31.12 H new ATOM 0 HD2 ARG A 84 5.172 -4.946 -10.229 1.00 54.44 H new ATOM 0 HD3 ARG A 84 4.620 -3.284 -10.264 1.00 54.44 H new ATOM 0 HE ARG A 84 6.981 -3.796 -11.941 1.00 73.12 H new ATOM 0 HH11 ARG A 84 3.440 -3.843 -11.803 1.00 52.24 H new ATOM 0 HH12 ARG A 84 3.254 -3.618 -13.545 1.00 52.24 H new ATOM 0 HH21 ARG A 84 6.728 -3.440 -14.168 1.00 71.12 H new ATOM 0 HH22 ARG A 84 5.112 -3.391 -14.881 1.00 71.12 H new ATOM 287 N GLU A 85 8.390 0.600 -9.436 1.00 1.31 N ATOM 288 CA GLU A 85 9.170 1.683 -9.979 1.00 42.32 C ATOM 289 C GLU A 85 10.135 2.249 -8.940 1.00 35.32 C ATOM 290 O GLU A 85 11.285 2.573 -9.260 1.00 23.11 O ATOM 291 CB GLU A 85 8.267 2.756 -10.570 1.00 35.44 C ATOM 292 CG GLU A 85 7.401 2.237 -11.711 1.00 24.44 C ATOM 293 CD GLU A 85 6.763 3.330 -12.520 1.00 60.31 C ATOM 294 OE1 GLU A 85 5.716 3.883 -12.118 1.00 70.24 O ATOM 295 OE2 GLU A 85 7.299 3.642 -13.612 1.00 35.30 O ATOM 0 H GLU A 85 7.401 0.816 -9.308 1.00 1.31 H new ATOM 0 HA GLU A 85 9.781 1.289 -10.792 1.00 42.32 H new ATOM 0 HB2 GLU A 85 7.625 3.156 -9.786 1.00 35.44 H new ATOM 0 HB3 GLU A 85 8.880 3.581 -10.932 1.00 35.44 H new ATOM 0 HG2 GLU A 85 8.012 1.618 -12.368 1.00 24.44 H new ATOM 0 HG3 GLU A 85 6.621 1.595 -11.302 1.00 24.44 H new ATOM 302 N TRP A 86 9.686 2.313 -7.689 1.00 13.24 N ATOM 303 CA TRP A 86 10.512 2.763 -6.587 1.00 14.50 C ATOM 304 C TRP A 86 11.665 1.782 -6.414 1.00 71.13 C ATOM 305 O TRP A 86 12.831 2.177 -6.230 1.00 61.02 O ATOM 306 CB TRP A 86 9.657 2.831 -5.311 1.00 35.51 C ATOM 307 CG TRP A 86 10.415 3.119 -4.051 1.00 33.44 C ATOM 308 CD1 TRP A 86 10.656 4.337 -3.492 1.00 60.22 C ATOM 309 CD2 TRP A 86 11.016 2.151 -3.185 1.00 74.21 C ATOM 310 NE1 TRP A 86 11.389 4.185 -2.345 1.00 20.31 N ATOM 311 CE2 TRP A 86 11.622 2.849 -2.136 1.00 53.32 C ATOM 312 CE3 TRP A 86 11.104 0.753 -3.212 1.00 42.05 C ATOM 313 CZ2 TRP A 86 12.312 2.203 -1.119 1.00 10.15 C ATOM 314 CZ3 TRP A 86 11.786 0.116 -2.199 1.00 42.42 C ATOM 315 CH2 TRP A 86 12.383 0.842 -1.167 1.00 2.10 C ATOM 0 H TRP A 86 8.738 2.053 -7.417 1.00 13.24 H new ATOM 0 HA TRP A 86 10.915 3.756 -6.786 1.00 14.50 H new ATOM 0 HB2 TRP A 86 8.897 3.601 -5.443 1.00 35.51 H new ATOM 0 HB3 TRP A 86 9.133 1.882 -5.193 1.00 35.51 H new ATOM 0 HD1 TRP A 86 10.320 5.282 -3.893 1.00 60.22 H new ATOM 0 HE1 TRP A 86 11.710 4.943 -1.743 1.00 20.31 H new ATOM 0 HE3 TRP A 86 10.647 0.187 -4.010 1.00 42.05 H new ATOM 0 HZ2 TRP A 86 12.776 2.759 -0.318 1.00 10.15 H new ATOM 0 HZ3 TRP A 86 11.860 -0.961 -2.203 1.00 42.42 H new ATOM 0 HH2 TRP A 86 12.913 0.314 -0.389 1.00 2.10 H new ATOM 326 N ALA A 87 11.323 0.510 -6.507 1.00 0.51 N ATOM 327 CA ALA A 87 12.256 -0.579 -6.405 1.00 43.34 C ATOM 328 C ALA A 87 13.342 -0.446 -7.440 1.00 42.42 C ATOM 329 O ALA A 87 14.516 -0.494 -7.113 1.00 73.42 O ATOM 330 CB ALA A 87 11.531 -1.886 -6.580 1.00 24.42 C ATOM 0 H ALA A 87 10.361 0.206 -6.660 1.00 0.51 H new ATOM 0 HA ALA A 87 12.718 -0.553 -5.418 1.00 43.34 H new ATOM 0 HB1 ALA A 87 12.241 -2.709 -6.502 1.00 24.42 H new ATOM 0 HB2 ALA A 87 10.771 -1.987 -5.805 1.00 24.42 H new ATOM 0 HB3 ALA A 87 11.054 -1.909 -7.560 1.00 24.42 H new ATOM 336 N ARG A 88 12.951 -0.226 -8.679 1.00 41.41 N ATOM 337 CA ARG A 88 13.908 -0.093 -9.764 1.00 33.14 C ATOM 338 C ARG A 88 14.722 1.186 -9.678 1.00 11.52 C ATOM 339 O ARG A 88 15.852 1.228 -10.150 1.00 3.43 O ATOM 340 CB ARG A 88 13.267 -0.293 -11.140 1.00 1.40 C ATOM 341 CG ARG A 88 12.853 -1.738 -11.412 1.00 41.32 C ATOM 342 CD ARG A 88 14.067 -2.662 -11.344 1.00 2.21 C ATOM 343 NE ARG A 88 13.745 -4.059 -11.615 1.00 64.54 N ATOM 344 CZ ARG A 88 14.627 -5.066 -11.529 1.00 63.40 C ATOM 345 NH1 ARG A 88 15.875 -4.828 -11.128 1.00 1.13 N ATOM 346 NH2 ARG A 88 14.252 -6.308 -11.817 1.00 3.20 N ATOM 0 H ARG A 88 11.975 -0.135 -8.962 1.00 41.41 H new ATOM 0 HA ARG A 88 14.620 -0.909 -9.639 1.00 33.14 H new ATOM 0 HB2 ARG A 88 12.390 0.350 -11.221 1.00 1.40 H new ATOM 0 HB3 ARG A 88 13.969 0.027 -11.910 1.00 1.40 H new ATOM 0 HG2 ARG A 88 12.107 -2.053 -10.682 1.00 41.32 H new ATOM 0 HG3 ARG A 88 12.387 -1.811 -12.395 1.00 41.32 H new ATOM 0 HD2 ARG A 88 14.814 -2.323 -12.062 1.00 2.21 H new ATOM 0 HD3 ARG A 88 14.518 -2.586 -10.355 1.00 2.21 H new ATOM 0 HE ARG A 88 12.788 -4.284 -11.887 1.00 64.54 H new ATOM 0 HH11 ARG A 88 16.161 -3.879 -10.886 1.00 1.13 H new ATOM 0 HH12 ARG A 88 16.545 -5.595 -11.063 1.00 1.13 H new ATOM 0 HH21 ARG A 88 13.292 -6.497 -12.104 1.00 3.20 H new ATOM 0 HH22 ARG A 88 14.924 -7.072 -11.751 1.00 3.20 H new ATOM 360 N ARG A 89 14.163 2.215 -9.069 1.00 41.34 N ATOM 361 CA ARG A 89 14.915 3.436 -8.819 1.00 74.51 C ATOM 362 C ARG A 89 15.969 3.227 -7.741 1.00 42.35 C ATOM 363 O ARG A 89 17.050 3.818 -7.781 1.00 44.40 O ATOM 364 CB ARG A 89 14.007 4.573 -8.429 1.00 75.11 C ATOM 365 CG ARG A 89 13.209 5.115 -9.582 1.00 45.25 C ATOM 366 CD ARG A 89 12.514 6.367 -9.172 1.00 42.23 C ATOM 367 NE ARG A 89 11.836 7.020 -10.296 1.00 41.14 N ATOM 368 CZ ARG A 89 11.017 8.076 -10.196 1.00 10.41 C ATOM 369 NH1 ARG A 89 10.704 8.579 -9.012 1.00 32.54 N ATOM 370 NH2 ARG A 89 10.512 8.625 -11.289 1.00 22.34 N ATOM 0 H ARG A 89 13.198 2.233 -8.739 1.00 41.34 H new ATOM 0 HA ARG A 89 15.416 3.696 -9.752 1.00 74.51 H new ATOM 0 HB2 ARG A 89 13.324 4.233 -7.650 1.00 75.11 H new ATOM 0 HB3 ARG A 89 14.605 5.377 -8.000 1.00 75.11 H new ATOM 0 HG2 ARG A 89 13.866 5.314 -10.429 1.00 45.25 H new ATOM 0 HG3 ARG A 89 12.480 4.375 -9.911 1.00 45.25 H new ATOM 0 HD2 ARG A 89 11.785 6.138 -8.395 1.00 42.23 H new ATOM 0 HD3 ARG A 89 13.238 7.056 -8.737 1.00 42.23 H new ATOM 0 HE ARG A 89 12.001 6.640 -11.228 1.00 41.14 H new ATOM 0 HH11 ARG A 89 11.087 8.163 -8.163 1.00 32.54 H new ATOM 0 HH12 ARG A 89 10.080 9.383 -8.948 1.00 32.54 H new ATOM 0 HH21 ARG A 89 10.746 8.244 -12.206 1.00 22.34 H new ATOM 0 HH22 ARG A 89 9.888 9.429 -11.215 1.00 22.34 H new ATOM 384 N ASN A 90 15.653 2.383 -6.786 1.00 5.31 N ATOM 385 CA ASN A 90 16.570 2.083 -5.687 1.00 25.31 C ATOM 386 C ASN A 90 17.510 0.932 -6.008 1.00 5.21 C ATOM 387 O ASN A 90 18.523 0.745 -5.334 1.00 1.31 O ATOM 388 CB ASN A 90 15.813 1.831 -4.383 1.00 70.41 C ATOM 389 CG ASN A 90 15.317 3.108 -3.736 1.00 5.42 C ATOM 390 OD1 ASN A 90 16.007 3.709 -2.909 1.00 72.13 O ATOM 391 ND2 ASN A 90 14.141 3.537 -4.098 1.00 11.35 N ATOM 0 H ASN A 90 14.764 1.884 -6.740 1.00 5.31 H new ATOM 0 HA ASN A 90 17.192 2.968 -5.552 1.00 25.31 H new ATOM 0 HB2 ASN A 90 14.964 1.176 -4.582 1.00 70.41 H new ATOM 0 HB3 ASN A 90 16.465 1.305 -3.685 1.00 70.41 H new ATOM 0 HD21 ASN A 90 13.765 4.395 -3.695 1.00 11.35 H new ATOM 0 HD22 ASN A 90 13.597 3.015 -4.785 1.00 11.35 H new ATOM 398 N GLY A 91 17.175 0.158 -7.009 1.00 2.51 N ATOM 399 CA GLY A 91 18.052 -0.905 -7.453 1.00 23.10 C ATOM 400 C GLY A 91 17.628 -2.277 -6.985 1.00 45.01 C ATOM 401 O GLY A 91 18.388 -3.240 -7.116 1.00 70.22 O ATOM 0 H GLY A 91 16.304 0.240 -7.533 1.00 2.51 H new ATOM 0 HA2 GLY A 91 18.093 -0.899 -8.542 1.00 23.10 H new ATOM 0 HA3 GLY A 91 19.062 -0.705 -7.095 1.00 23.10 H new ATOM 405 N HIS A 92 16.423 -2.388 -6.469 1.00 4.24 N ATOM 406 CA HIS A 92 15.912 -3.661 -5.997 1.00 24.22 C ATOM 407 C HIS A 92 15.583 -4.547 -7.170 1.00 23.33 C ATOM 408 O HIS A 92 15.155 -4.068 -8.229 1.00 33.04 O ATOM 409 CB HIS A 92 14.663 -3.493 -5.136 1.00 54.04 C ATOM 410 CG HIS A 92 14.868 -2.828 -3.815 1.00 14.42 C ATOM 411 ND1 HIS A 92 15.002 -3.507 -2.624 1.00 43.45 N ATOM 412 CD2 HIS A 92 14.906 -1.520 -3.503 1.00 24.02 C ATOM 413 CE1 HIS A 92 15.108 -2.608 -1.650 1.00 34.14 C ATOM 414 NE2 HIS A 92 15.058 -1.376 -2.129 1.00 35.20 N ATOM 0 H HIS A 92 15.774 -1.608 -6.364 1.00 4.24 H new ATOM 0 HA HIS A 92 16.690 -4.115 -5.383 1.00 24.22 H new ATOM 0 HB2 HIS A 92 13.930 -2.917 -5.701 1.00 54.04 H new ATOM 0 HB3 HIS A 92 14.230 -4.478 -4.962 1.00 54.04 H new ATOM 0 HD2 HIS A 92 14.830 -0.708 -4.211 1.00 24.02 H new ATOM 0 HE1 HIS A 92 15.220 -2.852 -0.604 1.00 34.14 H new ATOM 0 HE2 HIS A 92 15.118 -0.505 -1.602 1.00 35.20 H new ATOM 532 N ILE A 100 5.416 -9.041 -6.088 1.00 72.34 N ATOM 533 CA ILE A 100 6.412 -8.125 -5.554 1.00 11.54 C ATOM 534 C ILE A 100 6.868 -8.624 -4.177 1.00 75.14 C ATOM 535 O ILE A 100 6.024 -8.985 -3.344 1.00 34.23 O ATOM 536 CB ILE A 100 5.814 -6.694 -5.414 1.00 53.01 C ATOM 537 CG1 ILE A 100 5.248 -6.224 -6.756 1.00 73.31 C ATOM 538 CG2 ILE A 100 6.862 -5.701 -4.905 1.00 14.03 C ATOM 539 CD1 ILE A 100 4.536 -4.898 -6.684 1.00 45.45 C ATOM 0 HA ILE A 100 7.261 -8.085 -6.237 1.00 11.54 H new ATOM 0 HB ILE A 100 5.008 -6.737 -4.682 1.00 53.01 H new ATOM 0 HG12 ILE A 100 6.062 -6.150 -7.477 1.00 73.31 H new ATOM 0 HG13 ILE A 100 4.556 -6.978 -7.132 1.00 73.31 H new ATOM 0 HG21 ILE A 100 6.414 -4.711 -4.818 1.00 14.03 H new ATOM 0 HG22 ILE A 100 7.224 -6.023 -3.928 1.00 14.03 H new ATOM 0 HG23 ILE A 100 7.696 -5.661 -5.606 1.00 14.03 H new ATOM 0 HD11 ILE A 100 4.163 -4.631 -7.673 1.00 45.45 H new ATOM 0 HD12 ILE A 100 3.700 -4.971 -5.988 1.00 45.45 H new ATOM 0 HD13 ILE A 100 5.229 -4.131 -6.339 1.00 45.45 H new ATOM 551 N PRO A 101 8.193 -8.674 -3.921 1.00 2.33 N ATOM 552 CA PRO A 101 8.726 -9.131 -2.640 1.00 40.34 C ATOM 553 C PRO A 101 8.290 -8.234 -1.484 1.00 1.22 C ATOM 554 O PRO A 101 8.397 -6.988 -1.564 1.00 11.14 O ATOM 555 CB PRO A 101 10.248 -9.048 -2.812 1.00 41.24 C ATOM 556 CG PRO A 101 10.479 -8.955 -4.274 1.00 22.11 C ATOM 557 CD PRO A 101 9.269 -8.297 -4.853 1.00 62.34 C ATOM 0 HA PRO A 101 8.368 -10.131 -2.397 1.00 40.34 H new ATOM 0 HB2 PRO A 101 10.654 -8.179 -2.295 1.00 41.24 H new ATOM 0 HB3 PRO A 101 10.738 -9.926 -2.393 1.00 41.24 H new ATOM 0 HG2 PRO A 101 11.376 -8.375 -4.489 1.00 22.11 H new ATOM 0 HG3 PRO A 101 10.628 -9.944 -4.707 1.00 22.11 H new ATOM 0 HD2 PRO A 101 9.389 -7.215 -4.911 1.00 62.34 H new ATOM 0 HD3 PRO A 101 9.066 -8.649 -5.864 1.00 62.34 H new ATOM 565 N ALA A 102 7.859 -8.864 -0.399 1.00 1.31 N ATOM 566 CA ALA A 102 7.381 -8.180 0.795 1.00 21.53 C ATOM 567 C ALA A 102 8.462 -7.283 1.362 1.00 61.14 C ATOM 568 O ALA A 102 8.170 -6.233 1.911 1.00 11.14 O ATOM 569 CB ALA A 102 6.930 -9.191 1.833 1.00 50.10 C ATOM 0 H ALA A 102 7.831 -9.881 -0.323 1.00 1.31 H new ATOM 0 HA ALA A 102 6.529 -7.558 0.522 1.00 21.53 H new ATOM 0 HB1 ALA A 102 6.575 -8.667 2.721 1.00 50.10 H new ATOM 0 HB2 ALA A 102 6.123 -9.798 1.423 1.00 50.10 H new ATOM 0 HB3 ALA A 102 7.768 -9.835 2.102 1.00 50.10 H new ATOM 575 N ASP A 103 9.715 -7.688 1.182 1.00 2.45 N ATOM 576 CA ASP A 103 10.859 -6.890 1.619 1.00 55.42 C ATOM 577 C ASP A 103 10.878 -5.557 0.916 1.00 32.21 C ATOM 578 O ASP A 103 11.160 -4.528 1.530 1.00 62.24 O ATOM 579 CB ASP A 103 12.196 -7.613 1.380 1.00 14.32 C ATOM 580 CG ASP A 103 12.425 -8.778 2.307 1.00 21.45 C ATOM 581 OD1 ASP A 103 11.988 -9.903 1.989 1.00 14.04 O ATOM 582 OD2 ASP A 103 13.027 -8.590 3.384 1.00 32.11 O ATOM 0 H ASP A 103 9.967 -8.569 0.734 1.00 2.45 H new ATOM 0 HA ASP A 103 10.744 -6.737 2.692 1.00 55.42 H new ATOM 0 HB2 ASP A 103 12.229 -7.967 0.350 1.00 14.32 H new ATOM 0 HB3 ASP A 103 13.012 -6.900 1.498 1.00 14.32 H new ATOM 587 N VAL A 104 10.519 -5.561 -0.352 1.00 5.42 N ATOM 588 CA VAL A 104 10.514 -4.349 -1.139 1.00 2.24 C ATOM 589 C VAL A 104 9.300 -3.523 -0.775 1.00 33.12 C ATOM 590 O VAL A 104 9.387 -2.319 -0.645 1.00 14.02 O ATOM 591 CB VAL A 104 10.528 -4.651 -2.663 1.00 44.43 C ATOM 592 CG1 VAL A 104 10.417 -3.372 -3.479 1.00 53.21 C ATOM 593 CG2 VAL A 104 11.804 -5.379 -3.033 1.00 64.33 C ATOM 0 H VAL A 104 10.226 -6.396 -0.860 1.00 5.42 H new ATOM 0 HA VAL A 104 11.422 -3.789 -0.914 1.00 2.24 H new ATOM 0 HB VAL A 104 9.667 -5.279 -2.890 1.00 44.43 H new ATOM 0 HG11 VAL A 104 10.430 -3.616 -4.541 1.00 53.21 H new ATOM 0 HG12 VAL A 104 9.484 -2.864 -3.234 1.00 53.21 H new ATOM 0 HG13 VAL A 104 11.258 -2.718 -3.247 1.00 53.21 H new ATOM 0 HG21 VAL A 104 11.807 -5.587 -4.103 1.00 64.33 H new ATOM 0 HG22 VAL A 104 12.663 -4.757 -2.782 1.00 64.33 H new ATOM 0 HG23 VAL A 104 11.861 -6.317 -2.481 1.00 64.33 H new ATOM 603 N ILE A 105 8.185 -4.199 -0.569 1.00 72.14 N ATOM 604 CA ILE A 105 6.938 -3.548 -0.175 1.00 31.24 C ATOM 605 C ILE A 105 7.115 -2.827 1.169 1.00 62.12 C ATOM 606 O ILE A 105 6.742 -1.660 1.322 1.00 20.53 O ATOM 607 CB ILE A 105 5.787 -4.583 -0.065 1.00 23.32 C ATOM 608 CG1 ILE A 105 5.584 -5.285 -1.420 1.00 1.22 C ATOM 609 CG2 ILE A 105 4.494 -3.912 0.401 1.00 12.21 C ATOM 610 CD1 ILE A 105 4.548 -6.390 -1.415 1.00 55.14 C ATOM 0 H ILE A 105 8.113 -5.212 -0.668 1.00 72.14 H new ATOM 0 HA ILE A 105 6.680 -2.818 -0.943 1.00 31.24 H new ATOM 0 HB ILE A 105 6.058 -5.331 0.680 1.00 23.32 H new ATOM 0 HG12 ILE A 105 5.295 -4.539 -2.160 1.00 1.22 H new ATOM 0 HG13 ILE A 105 6.538 -5.702 -1.744 1.00 1.22 H new ATOM 0 HG21 ILE A 105 3.702 -4.657 0.470 1.00 12.21 H new ATOM 0 HG22 ILE A 105 4.652 -3.458 1.379 1.00 12.21 H new ATOM 0 HG23 ILE A 105 4.206 -3.142 -0.314 1.00 12.21 H new ATOM 0 HD11 ILE A 105 4.475 -6.825 -2.412 1.00 55.14 H new ATOM 0 HD12 ILE A 105 4.842 -7.161 -0.703 1.00 55.14 H new ATOM 0 HD13 ILE A 105 3.580 -5.980 -1.126 1.00 55.14 H new ATOM 622 N ASP A 106 7.736 -3.511 2.113 1.00 61.05 N ATOM 623 CA ASP A 106 7.963 -2.962 3.439 1.00 53.43 C ATOM 624 C ASP A 106 8.934 -1.814 3.364 1.00 32.02 C ATOM 625 O ASP A 106 8.704 -0.740 3.953 1.00 4.41 O ATOM 626 CB ASP A 106 8.481 -4.034 4.395 1.00 2.31 C ATOM 627 CG ASP A 106 8.764 -3.485 5.769 1.00 53.30 C ATOM 628 OD1 ASP A 106 9.950 -3.439 6.170 1.00 61.50 O ATOM 629 OD2 ASP A 106 7.813 -3.093 6.469 1.00 0.13 O ATOM 0 H ASP A 106 8.095 -4.457 1.984 1.00 61.05 H new ATOM 0 HA ASP A 106 7.011 -2.597 3.826 1.00 53.43 H new ATOM 0 HB2 ASP A 106 7.747 -4.836 4.471 1.00 2.31 H new ATOM 0 HB3 ASP A 106 9.391 -4.473 3.987 1.00 2.31 H new ATOM 634 N ALA A 107 10.002 -2.022 2.601 1.00 54.22 N ATOM 635 CA ALA A 107 11.003 -1.002 2.378 1.00 43.53 C ATOM 636 C ALA A 107 10.367 0.227 1.740 1.00 4.04 C ATOM 637 O ALA A 107 10.641 1.339 2.145 1.00 74.24 O ATOM 638 CB ALA A 107 12.120 -1.544 1.509 1.00 21.10 C ATOM 0 H ALA A 107 10.192 -2.903 2.123 1.00 54.22 H new ATOM 0 HA ALA A 107 11.429 -0.709 3.337 1.00 43.53 H new ATOM 0 HB1 ALA A 107 12.867 -0.766 1.349 1.00 21.10 H new ATOM 0 HB2 ALA A 107 12.585 -2.397 2.004 1.00 21.10 H new ATOM 0 HB3 ALA A 107 11.713 -1.859 0.548 1.00 21.10 H new ATOM 644 N TYR A 108 9.485 -0.001 0.775 1.00 1.10 N ATOM 645 CA TYR A 108 8.745 1.055 0.097 1.00 35.44 C ATOM 646 C TYR A 108 7.940 1.864 1.097 1.00 25.33 C ATOM 647 O TYR A 108 8.137 3.067 1.222 1.00 35.51 O ATOM 648 CB TYR A 108 7.817 0.437 -0.962 1.00 14.42 C ATOM 649 CG TYR A 108 6.889 1.405 -1.681 1.00 1.33 C ATOM 650 CD1 TYR A 108 5.555 1.536 -1.303 1.00 72.35 C ATOM 651 CD2 TYR A 108 7.341 2.172 -2.735 1.00 62.55 C ATOM 652 CE1 TYR A 108 4.705 2.405 -1.965 1.00 52.34 C ATOM 653 CE2 TYR A 108 6.504 3.042 -3.399 1.00 42.15 C ATOM 654 CZ TYR A 108 5.188 3.156 -3.013 1.00 23.33 C ATOM 655 OH TYR A 108 4.356 4.032 -3.680 1.00 22.23 O ATOM 0 H TYR A 108 9.261 -0.937 0.437 1.00 1.10 H new ATOM 0 HA TYR A 108 9.451 1.724 -0.394 1.00 35.44 H new ATOM 0 HB2 TYR A 108 8.433 -0.066 -1.707 1.00 14.42 H new ATOM 0 HB3 TYR A 108 7.209 -0.329 -0.481 1.00 14.42 H new ATOM 0 HD1 TYR A 108 5.177 0.949 -0.479 1.00 72.35 H new ATOM 0 HD2 TYR A 108 8.372 2.089 -3.046 1.00 62.55 H new ATOM 0 HE1 TYR A 108 3.672 2.493 -1.662 1.00 52.34 H new ATOM 0 HE2 TYR A 108 6.880 3.633 -4.221 1.00 42.15 H new ATOM 0 HH TYR A 108 4.894 4.648 -4.220 1.00 22.23 H new ATOM 665 N HIS A 109 7.088 1.185 1.854 1.00 34.10 N ATOM 666 CA HIS A 109 6.212 1.855 2.808 1.00 71.43 C ATOM 667 C HIS A 109 6.972 2.496 3.969 1.00 62.21 C ATOM 668 O HIS A 109 6.438 3.365 4.670 1.00 70.44 O ATOM 669 CB HIS A 109 5.079 0.944 3.308 1.00 2.33 C ATOM 670 CG HIS A 109 4.018 0.671 2.271 1.00 61.44 C ATOM 671 ND1 HIS A 109 2.965 1.522 2.016 1.00 0.13 N ATOM 672 CD2 HIS A 109 3.869 -0.367 1.411 1.00 22.12 C ATOM 673 CE1 HIS A 109 2.231 0.996 1.035 1.00 44.54 C ATOM 674 NE2 HIS A 109 2.732 -0.156 0.626 1.00 41.31 N ATOM 0 H HIS A 109 6.984 0.171 1.826 1.00 34.10 H new ATOM 0 HA HIS A 109 5.747 2.670 2.253 1.00 71.43 H new ATOM 0 HB2 HIS A 109 5.505 -0.004 3.637 1.00 2.33 H new ATOM 0 HB3 HIS A 109 4.613 1.404 4.180 1.00 2.33 H new ATOM 0 HD2 HIS A 109 4.525 -1.222 1.343 1.00 22.12 H new ATOM 0 HE1 HIS A 109 1.341 1.453 0.627 1.00 44.54 H new ATOM 0 HE2 HIS A 109 2.366 -0.763 -0.108 1.00 41.31 H new ATOM 682 N ALA A 110 8.193 2.065 4.190 1.00 13.12 N ATOM 683 CA ALA A 110 9.029 2.673 5.203 1.00 50.53 C ATOM 684 C ALA A 110 9.796 3.872 4.640 1.00 35.51 C ATOM 685 O ALA A 110 9.893 4.915 5.284 1.00 32.11 O ATOM 686 CB ALA A 110 10.001 1.658 5.769 1.00 14.11 C ATOM 0 H ALA A 110 8.630 1.296 3.683 1.00 13.12 H new ATOM 0 HA ALA A 110 8.378 3.026 6.003 1.00 50.53 H new ATOM 0 HB1 ALA A 110 10.621 2.133 6.529 1.00 14.11 H new ATOM 0 HB2 ALA A 110 9.446 0.833 6.217 1.00 14.11 H new ATOM 0 HB3 ALA A 110 10.636 1.277 4.969 1.00 14.11 H new ATOM 692 N ALA A 111 10.308 3.733 3.436 1.00 23.02 N ATOM 693 CA ALA A 111 11.149 4.753 2.826 1.00 31.02 C ATOM 694 C ALA A 111 10.367 5.936 2.279 1.00 44.20 C ATOM 695 O ALA A 111 10.741 7.093 2.512 1.00 23.14 O ATOM 696 CB ALA A 111 12.005 4.146 1.738 1.00 44.31 C ATOM 0 H ALA A 111 10.156 2.913 2.849 1.00 23.02 H new ATOM 0 HA ALA A 111 11.783 5.143 3.622 1.00 31.02 H new ATOM 0 HB1 ALA A 111 12.628 4.920 1.291 1.00 44.31 H new ATOM 0 HB2 ALA A 111 12.640 3.370 2.165 1.00 44.31 H new ATOM 0 HB3 ALA A 111 11.364 3.709 0.972 1.00 44.31 H new ATOM 702 N THR A 112 9.305 5.679 1.563 1.00 50.45 N ATOM 703 CA THR A 112 8.569 6.749 0.967 1.00 53.10 C ATOM 704 C THR A 112 7.439 7.171 1.906 1.00 61.43 C ATOM 705 O THR A 112 7.273 8.388 2.158 1.00 22.20 O ATOM 706 CB THR A 112 8.070 6.414 -0.493 1.00 72.31 C ATOM 707 OG1 THR A 112 7.594 7.602 -1.160 1.00 74.25 O ATOM 708 CG2 THR A 112 6.959 5.369 -0.508 1.00 23.33 C ATOM 709 OXT THR A 112 6.774 6.303 2.480 1.00 35.57 O ATOM 0 H THR A 112 8.937 4.745 1.382 1.00 50.45 H new ATOM 0 HA THR A 112 9.239 7.599 0.835 1.00 53.10 H new ATOM 0 HB THR A 112 8.933 6.007 -1.020 1.00 72.31 H new ATOM 0 HG1 THR A 112 7.292 7.371 -2.063 1.00 74.25 H new ATOM 0 HG21 THR A 112 6.654 5.177 -1.537 1.00 23.33 H new ATOM 0 HG22 THR A 112 7.323 4.445 -0.059 1.00 23.33 H new ATOM 0 HG23 THR A 112 6.105 5.737 0.061 1.00 23.33 H new