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= 1.19 K(o=1.2,f=-0.0015) USER MOD Single : A 92 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.066) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.0026) USER MOD Single : A 112 THR OG1 : rot 143:sc= 0.445 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.556 -1.079 -9.088 1.00 74.10 N ATOM 225 CA ALA A 81 3.359 -0.434 -10.096 1.00 4.10 C ATOM 226 C ALA A 81 4.259 0.599 -9.449 1.00 21.42 C ATOM 227 O ALA A 81 5.446 0.653 -9.737 1.00 42.21 O ATOM 228 CB ALA A 81 2.475 0.200 -11.150 1.00 75.23 C ATOM 0 HA ALA A 81 3.984 -1.180 -10.588 1.00 4.10 H new ATOM 0 HB1 ALA A 81 3.097 0.683 -11.904 1.00 75.23 H new ATOM 0 HB2 ALA A 81 1.863 -0.569 -11.622 1.00 75.23 H new ATOM 0 HB3 ALA A 81 1.828 0.943 -10.683 1.00 75.23 H new ATOM 234 N ALA A 82 3.692 1.355 -8.521 1.00 55.35 N ATOM 235 CA ALA A 82 4.405 2.394 -7.797 1.00 3.25 C ATOM 236 C ALA A 82 5.587 1.820 -7.008 1.00 22.35 C ATOM 237 O ALA A 82 6.707 2.359 -7.061 1.00 62.22 O ATOM 238 CB ALA A 82 3.449 3.124 -6.870 1.00 5.23 C ATOM 0 H ALA A 82 2.714 1.263 -8.247 1.00 55.35 H new ATOM 0 HA ALA A 82 4.809 3.099 -8.523 1.00 3.25 H new ATOM 0 HB1 ALA A 82 3.989 3.902 -6.330 1.00 5.23 H new ATOM 0 HB2 ALA A 82 2.649 3.577 -7.456 1.00 5.23 H new ATOM 0 HB3 ALA A 82 3.022 2.418 -6.158 1.00 5.23 H new ATOM 244 N ILE A 83 5.351 0.720 -6.310 1.00 43.11 N ATOM 245 CA ILE A 83 6.388 0.075 -5.530 1.00 1.34 C ATOM 246 C ILE A 83 7.448 -0.520 -6.461 1.00 25.32 C ATOM 247 O ILE A 83 8.627 -0.465 -6.170 1.00 1.53 O ATOM 248 CB ILE A 83 5.809 -1.021 -4.585 1.00 1.12 C ATOM 249 CG1 ILE A 83 4.789 -0.414 -3.612 1.00 43.20 C ATOM 250 CG2 ILE A 83 6.928 -1.710 -3.800 1.00 55.43 C ATOM 251 CD1 ILE A 83 4.088 -1.430 -2.728 1.00 52.12 C ATOM 0 H ILE A 83 4.444 0.255 -6.270 1.00 43.11 H new ATOM 0 HA ILE A 83 6.851 0.833 -4.897 1.00 1.34 H new ATOM 0 HB ILE A 83 5.307 -1.764 -5.204 1.00 1.12 H new ATOM 0 HG12 ILE A 83 5.297 0.313 -2.978 1.00 43.20 H new ATOM 0 HG13 ILE A 83 4.039 0.132 -4.184 1.00 43.20 H new ATOM 0 HG21 ILE A 83 6.500 -2.471 -3.147 1.00 55.43 H new ATOM 0 HG22 ILE A 83 7.625 -2.179 -4.495 1.00 55.43 H new ATOM 0 HG23 ILE A 83 7.458 -0.972 -3.198 1.00 55.43 H new ATOM 0 HD11 ILE A 83 3.385 -0.917 -2.071 1.00 52.12 H new ATOM 0 HD12 ILE A 83 3.549 -2.144 -3.351 1.00 52.12 H new ATOM 0 HD13 ILE A 83 4.827 -1.960 -2.126 1.00 52.12 H new ATOM 263 N ARG A 84 7.020 -1.042 -7.602 1.00 15.10 N ATOM 264 CA ARG A 84 7.945 -1.593 -8.588 1.00 12.01 C ATOM 265 C ARG A 84 8.811 -0.513 -9.218 1.00 72.14 C ATOM 266 O ARG A 84 10.004 -0.726 -9.462 1.00 41.32 O ATOM 267 CB ARG A 84 7.203 -2.399 -9.635 1.00 22.33 C ATOM 268 CG ARG A 84 6.725 -3.730 -9.101 1.00 72.15 C ATOM 269 CD ARG A 84 5.788 -4.436 -10.049 1.00 42.10 C ATOM 270 NE ARG A 84 6.412 -4.716 -11.335 1.00 14.04 N ATOM 271 CZ ARG A 84 5.899 -5.510 -12.293 1.00 4.13 C ATOM 272 NH1 ARG A 84 4.711 -6.087 -12.128 1.00 52.24 N ATOM 273 NH2 ARG A 84 6.565 -5.684 -13.426 1.00 52.00 N ATOM 0 H ARG A 84 6.037 -1.096 -7.870 1.00 15.10 H new ATOM 0 HA ARG A 84 8.620 -2.270 -8.064 1.00 12.01 H new ATOM 0 HB2 ARG A 84 6.348 -1.826 -9.993 1.00 22.33 H new ATOM 0 HB3 ARG A 84 7.856 -2.567 -10.491 1.00 22.33 H new ATOM 0 HG2 ARG A 84 7.586 -4.369 -8.905 1.00 72.15 H new ATOM 0 HG3 ARG A 84 6.221 -3.574 -8.147 1.00 72.15 H new ATOM 0 HD2 ARG A 84 5.454 -5.371 -9.598 1.00 42.10 H new ATOM 0 HD3 ARG A 84 4.901 -3.822 -10.204 1.00 42.10 H new ATOM 0 HE ARG A 84 7.311 -4.274 -11.525 1.00 14.04 H new ATOM 0 HH11 ARG A 84 4.182 -5.929 -11.270 1.00 52.24 H new ATOM 0 HH12 ARG A 84 4.330 -6.687 -12.859 1.00 52.24 H new ATOM 0 HH21 ARG A 84 7.461 -5.217 -13.568 1.00 52.00 H new ATOM 0 HH22 ARG A 84 6.182 -6.285 -14.156 1.00 52.00 H new ATOM 287 N GLU A 85 8.224 0.649 -9.454 1.00 24.42 N ATOM 288 CA GLU A 85 8.972 1.788 -9.947 1.00 61.22 C ATOM 289 C GLU A 85 10.014 2.198 -8.921 1.00 72.04 C ATOM 290 O GLU A 85 11.183 2.407 -9.259 1.00 62.31 O ATOM 291 CB GLU A 85 8.046 2.960 -10.267 1.00 4.30 C ATOM 292 CG GLU A 85 7.089 2.698 -11.419 1.00 60.40 C ATOM 293 CD GLU A 85 6.158 3.852 -11.669 1.00 15.24 C ATOM 294 OE1 GLU A 85 4.954 3.756 -11.341 1.00 22.42 O ATOM 295 OE2 GLU A 85 6.610 4.886 -12.197 1.00 21.40 O ATOM 0 H GLU A 85 7.230 0.826 -9.311 1.00 24.42 H new ATOM 0 HA GLU A 85 9.472 1.500 -10.872 1.00 61.22 H new ATOM 0 HB2 GLU A 85 7.467 3.206 -9.377 1.00 4.30 H new ATOM 0 HB3 GLU A 85 8.652 3.834 -10.504 1.00 4.30 H new ATOM 0 HG2 GLU A 85 7.662 2.495 -12.324 1.00 60.40 H new ATOM 0 HG3 GLU A 85 6.504 1.804 -11.205 1.00 60.40 H new ATOM 302 N TRP A 86 9.595 2.236 -7.658 1.00 42.24 N ATOM 303 CA TRP A 86 10.457 2.583 -6.549 1.00 74.43 C ATOM 304 C TRP A 86 11.581 1.543 -6.438 1.00 74.34 C ATOM 305 O TRP A 86 12.765 1.889 -6.263 1.00 14.33 O ATOM 306 CB TRP A 86 9.607 2.637 -5.258 1.00 41.12 C ATOM 307 CG TRP A 86 10.372 2.905 -3.999 1.00 62.35 C ATOM 308 CD1 TRP A 86 10.568 4.106 -3.390 1.00 54.51 C ATOM 309 CD2 TRP A 86 11.021 1.931 -3.181 1.00 33.31 C ATOM 310 NE1 TRP A 86 11.337 3.940 -2.272 1.00 55.34 N ATOM 311 CE2 TRP A 86 11.624 2.610 -2.118 1.00 61.45 C ATOM 312 CE3 TRP A 86 11.156 0.551 -3.269 1.00 44.00 C ATOM 313 CZ2 TRP A 86 12.361 1.954 -1.143 1.00 23.34 C ATOM 314 CZ3 TRP A 86 11.883 -0.104 -2.300 1.00 64.03 C ATOM 315 CH2 TRP A 86 12.478 0.599 -1.252 1.00 74.42 C ATOM 0 H TRP A 86 8.637 2.023 -7.381 1.00 42.24 H new ATOM 0 HA TRP A 86 10.915 3.560 -6.705 1.00 74.43 H new ATOM 0 HB2 TRP A 86 8.848 3.411 -5.374 1.00 41.12 H new ATOM 0 HB3 TRP A 86 9.081 1.689 -5.149 1.00 41.12 H new ATOM 0 HD1 TRP A 86 10.175 5.050 -3.738 1.00 54.51 H new ATOM 0 HE1 TRP A 86 11.647 4.688 -1.651 1.00 55.34 H new ATOM 0 HE3 TRP A 86 10.700 0.003 -4.081 1.00 44.00 H new ATOM 0 HZ2 TRP A 86 12.824 2.494 -0.330 1.00 23.34 H new ATOM 0 HZ3 TRP A 86 11.994 -1.177 -2.352 1.00 64.03 H new ATOM 0 HH2 TRP A 86 13.045 0.058 -0.509 1.00 74.42 H new ATOM 326 N ALA A 87 11.202 0.280 -6.570 1.00 64.51 N ATOM 327 CA ALA A 87 12.114 -0.845 -6.525 1.00 12.33 C ATOM 328 C ALA A 87 13.202 -0.696 -7.570 1.00 70.34 C ATOM 329 O ALA A 87 14.377 -0.842 -7.269 1.00 50.44 O ATOM 330 CB ALA A 87 11.354 -2.146 -6.732 1.00 61.00 C ATOM 0 H ALA A 87 10.230 0.007 -6.714 1.00 64.51 H new ATOM 0 HA ALA A 87 12.586 -0.867 -5.543 1.00 12.33 H new ATOM 0 HB1 ALA A 87 12.050 -2.984 -6.696 1.00 61.00 H new ATOM 0 HB2 ALA A 87 10.608 -2.260 -5.946 1.00 61.00 H new ATOM 0 HB3 ALA A 87 10.859 -2.127 -7.703 1.00 61.00 H new ATOM 336 N ARG A 88 12.814 -0.350 -8.777 1.00 15.32 N ATOM 337 CA ARG A 88 13.771 -0.175 -9.856 1.00 62.32 C ATOM 338 C ARG A 88 14.647 1.052 -9.634 1.00 13.23 C ATOM 339 O ARG A 88 15.821 1.038 -9.970 1.00 62.35 O ATOM 340 CB ARG A 88 13.094 -0.146 -11.230 1.00 32.10 C ATOM 341 CG ARG A 88 12.448 -1.474 -11.634 1.00 55.42 C ATOM 342 CD ARG A 88 13.470 -2.608 -11.616 1.00 20.41 C ATOM 343 NE ARG A 88 12.926 -3.874 -12.121 1.00 33.51 N ATOM 344 CZ ARG A 88 13.608 -5.020 -12.206 1.00 45.11 C ATOM 345 NH1 ARG A 88 14.806 -5.139 -11.634 1.00 71.41 N ATOM 346 NH2 ARG A 88 13.068 -6.057 -12.830 1.00 52.13 N ATOM 0 H ARG A 88 11.843 -0.183 -9.040 1.00 15.32 H new ATOM 0 HA ARG A 88 14.423 -1.048 -9.845 1.00 62.32 H new ATOM 0 HB2 ARG A 88 12.331 0.633 -11.231 1.00 32.10 H new ATOM 0 HB3 ARG A 88 13.833 0.130 -11.982 1.00 32.10 H new ATOM 0 HG2 ARG A 88 11.630 -1.706 -10.953 1.00 55.42 H new ATOM 0 HG3 ARG A 88 12.017 -1.384 -12.631 1.00 55.42 H new ATOM 0 HD2 ARG A 88 14.333 -2.323 -12.218 1.00 20.41 H new ATOM 0 HD3 ARG A 88 13.827 -2.753 -10.596 1.00 20.41 H new ATOM 0 HE ARG A 88 11.954 -3.880 -12.430 1.00 33.51 H new ATOM 0 HH11 ARG A 88 15.209 -4.352 -11.126 1.00 71.41 H new ATOM 0 HH12 ARG A 88 15.320 -6.018 -11.704 1.00 71.41 H new ATOM 0 HH21 ARG A 88 12.138 -5.977 -13.241 1.00 52.13 H new ATOM 0 HH22 ARG A 88 13.582 -6.935 -12.899 1.00 52.13 H new ATOM 360 N ARG A 89 14.078 2.089 -9.034 1.00 52.21 N ATOM 361 CA ARG A 89 14.826 3.309 -8.680 1.00 40.21 C ATOM 362 C ARG A 89 15.918 3.004 -7.671 1.00 24.12 C ATOM 363 O ARG A 89 17.028 3.521 -7.750 1.00 44.23 O ATOM 364 CB ARG A 89 13.889 4.360 -8.072 1.00 43.11 C ATOM 365 CG ARG A 89 12.913 4.982 -9.043 1.00 63.30 C ATOM 366 CD ARG A 89 13.628 5.827 -10.068 1.00 14.35 C ATOM 367 NE ARG A 89 14.319 6.961 -9.449 1.00 64.20 N ATOM 368 CZ ARG A 89 14.220 8.238 -9.844 1.00 45.40 C ATOM 369 NH1 ARG A 89 13.411 8.576 -10.850 1.00 62.34 N ATOM 370 NH2 ARG A 89 14.921 9.170 -9.214 1.00 32.14 N ATOM 0 H ARG A 89 13.092 2.118 -8.776 1.00 52.21 H new ATOM 0 HA ARG A 89 15.272 3.693 -9.598 1.00 40.21 H new ATOM 0 HB2 ARG A 89 13.327 3.898 -7.261 1.00 43.11 H new ATOM 0 HB3 ARG A 89 14.494 5.152 -7.630 1.00 43.11 H new ATOM 0 HG2 ARG A 89 12.346 4.198 -9.545 1.00 63.30 H new ATOM 0 HG3 ARG A 89 12.195 5.596 -8.499 1.00 63.30 H new ATOM 0 HD2 ARG A 89 14.349 5.212 -10.608 1.00 14.35 H new ATOM 0 HD3 ARG A 89 12.910 6.195 -10.801 1.00 14.35 H new ATOM 0 HE ARG A 89 14.925 6.763 -8.653 1.00 64.20 H new ATOM 0 HH11 ARG A 89 12.862 7.860 -11.325 1.00 62.34 H new ATOM 0 HH12 ARG A 89 13.342 9.550 -11.144 1.00 62.34 H new ATOM 0 HH21 ARG A 89 15.529 8.913 -8.436 1.00 32.14 H new ATOM 0 HH22 ARG A 89 14.853 10.145 -9.507 1.00 32.14 H new ATOM 384 N ASN A 90 15.591 2.156 -6.740 1.00 35.14 N ATOM 385 CA ASN A 90 16.487 1.835 -5.648 1.00 63.43 C ATOM 386 C ASN A 90 17.429 0.689 -5.974 1.00 1.44 C ATOM 387 O ASN A 90 18.530 0.611 -5.426 1.00 74.54 O ATOM 388 CB ASN A 90 15.688 1.596 -4.372 1.00 11.52 C ATOM 389 CG ASN A 90 15.163 2.903 -3.786 1.00 42.33 C ATOM 390 OD1 ASN A 90 15.814 3.521 -2.933 1.00 4.04 O ATOM 391 ND2 ASN A 90 14.028 3.363 -4.264 1.00 34.24 N ATOM 0 H ASN A 90 14.698 1.663 -6.709 1.00 35.14 H new ATOM 0 HA ASN A 90 17.138 2.694 -5.484 1.00 63.43 H new ATOM 0 HB2 ASN A 90 14.852 0.930 -4.585 1.00 11.52 H new ATOM 0 HB3 ASN A 90 16.317 1.093 -3.637 1.00 11.52 H new ATOM 0 HD21 ASN A 90 13.659 4.254 -3.933 1.00 34.24 H new ATOM 0 HD22 ASN A 90 13.516 2.829 -4.966 1.00 34.24 H new ATOM 398 N GLY A 91 17.014 -0.183 -6.861 1.00 11.52 N ATOM 399 CA GLY A 91 17.881 -1.251 -7.296 1.00 0.35 C ATOM 400 C GLY A 91 17.447 -2.614 -6.814 1.00 61.15 C ATOM 401 O GLY A 91 18.273 -3.501 -6.657 1.00 10.54 O ATOM 0 H GLY A 91 16.090 -0.175 -7.292 1.00 11.52 H new ATOM 0 HA2 GLY A 91 17.920 -1.255 -8.385 1.00 0.35 H new ATOM 0 HA3 GLY A 91 18.893 -1.054 -6.941 1.00 0.35 H new ATOM 405 N HIS A 92 16.165 -2.787 -6.611 1.00 3.02 N ATOM 406 CA HIS A 92 15.615 -4.043 -6.165 1.00 73.21 C ATOM 407 C HIS A 92 15.097 -4.822 -7.354 1.00 11.20 C ATOM 408 O HIS A 92 14.517 -4.242 -8.291 1.00 71.44 O ATOM 409 CB HIS A 92 14.458 -3.823 -5.179 1.00 52.43 C ATOM 410 CG HIS A 92 14.832 -3.181 -3.879 1.00 23.03 C ATOM 411 ND1 HIS A 92 14.991 -3.867 -2.698 1.00 4.24 N ATOM 412 CD2 HIS A 92 15.047 -1.882 -3.587 1.00 53.42 C ATOM 413 CE1 HIS A 92 15.287 -2.985 -1.748 1.00 31.43 C ATOM 414 NE2 HIS A 92 15.336 -1.757 -2.233 1.00 10.43 N ATOM 0 H HIS A 92 15.469 -2.055 -6.752 1.00 3.02 H new ATOM 0 HA HIS A 92 16.407 -4.597 -5.662 1.00 73.21 H new ATOM 0 HB2 HIS A 92 13.702 -3.206 -5.665 1.00 52.43 H new ATOM 0 HB3 HIS A 92 13.995 -4.787 -4.968 1.00 52.43 H new ATOM 0 HD2 HIS A 92 15.002 -1.067 -4.294 1.00 53.42 H new ATOM 0 HE1 HIS A 92 15.464 -3.240 -0.714 1.00 31.43 H new ATOM 0 HE2 HIS A 92 15.542 -0.899 -1.722 1.00 10.43 H new ATOM 532 N ILE A 100 5.591 -8.280 -5.986 1.00 22.40 N ATOM 533 CA ILE A 100 6.417 -7.599 -5.024 1.00 64.23 C ATOM 534 C ILE A 100 6.533 -8.351 -3.704 1.00 32.12 C ATOM 535 O ILE A 100 5.523 -8.724 -3.098 1.00 43.44 O ATOM 536 CB ILE A 100 5.872 -6.199 -4.756 1.00 52.25 C ATOM 537 CG1 ILE A 100 5.517 -5.537 -6.081 1.00 45.53 C ATOM 538 CG2 ILE A 100 6.919 -5.369 -4.025 1.00 2.21 C ATOM 539 CD1 ILE A 100 4.978 -4.165 -5.933 1.00 40.41 C ATOM 0 HA ILE A 100 7.414 -7.541 -5.460 1.00 64.23 H new ATOM 0 HB ILE A 100 4.980 -6.267 -4.134 1.00 52.25 H new ATOM 0 HG12 ILE A 100 6.406 -5.503 -6.710 1.00 45.53 H new ATOM 0 HG13 ILE A 100 4.783 -6.153 -6.600 1.00 45.53 H new ATOM 0 HG21 ILE A 100 6.525 -4.370 -3.836 1.00 2.21 H new ATOM 0 HG22 ILE A 100 7.165 -5.847 -3.077 1.00 2.21 H new ATOM 0 HG23 ILE A 100 7.817 -5.295 -4.638 1.00 2.21 H new ATOM 0 HD11 ILE A 100 4.748 -3.756 -6.917 1.00 40.41 H new ATOM 0 HD12 ILE A 100 4.070 -4.194 -5.330 1.00 40.41 H new ATOM 0 HD13 ILE A 100 5.719 -3.534 -5.443 1.00 40.41 H new ATOM 551 N PRO A 101 7.770 -8.624 -3.264 1.00 41.12 N ATOM 552 CA PRO A 101 8.019 -9.213 -1.964 1.00 13.44 C ATOM 553 C PRO A 101 7.745 -8.199 -0.854 1.00 65.35 C ATOM 554 O PRO A 101 8.017 -6.978 -1.019 1.00 54.23 O ATOM 555 CB PRO A 101 9.519 -9.563 -1.979 1.00 61.50 C ATOM 556 CG PRO A 101 9.959 -9.392 -3.388 1.00 13.20 C ATOM 557 CD PRO A 101 9.020 -8.412 -4.014 1.00 2.40 C ATOM 0 HA PRO A 101 7.381 -10.077 -1.779 1.00 13.44 H new ATOM 0 HB2 PRO A 101 10.080 -8.909 -1.312 1.00 61.50 H new ATOM 0 HB3 PRO A 101 9.686 -10.585 -1.638 1.00 61.50 H new ATOM 0 HG2 PRO A 101 10.985 -9.027 -3.432 1.00 13.20 H new ATOM 0 HG3 PRO A 101 9.936 -10.344 -3.919 1.00 13.20 H new ATOM 0 HD2 PRO A 101 9.381 -7.388 -3.916 1.00 2.40 H new ATOM 0 HD3 PRO A 101 8.889 -8.603 -5.079 1.00 2.40 H new ATOM 565 N ALA A 102 7.251 -8.695 0.273 1.00 61.10 N ATOM 566 CA ALA A 102 6.931 -7.887 1.446 1.00 44.02 C ATOM 567 C ALA A 102 8.139 -7.083 1.893 1.00 54.23 C ATOM 568 O ALA A 102 8.003 -6.005 2.406 1.00 43.45 O ATOM 569 CB ALA A 102 6.446 -8.777 2.579 1.00 73.21 C ATOM 0 H ALA A 102 7.057 -9.688 0.401 1.00 61.10 H new ATOM 0 HA ALA A 102 6.137 -7.191 1.176 1.00 44.02 H new ATOM 0 HB1 ALA A 102 6.210 -8.163 3.448 1.00 73.21 H new ATOM 0 HB2 ALA A 102 5.553 -9.315 2.262 1.00 73.21 H new ATOM 0 HB3 ALA A 102 7.227 -9.492 2.840 1.00 73.21 H new ATOM 575 N ASP A 103 9.315 -7.621 1.643 1.00 64.43 N ATOM 576 CA ASP A 103 10.584 -6.968 1.963 1.00 32.32 C ATOM 577 C ASP A 103 10.709 -5.626 1.216 1.00 63.13 C ATOM 578 O ASP A 103 11.104 -4.591 1.793 1.00 30.14 O ATOM 579 CB ASP A 103 11.731 -7.905 1.574 1.00 33.01 C ATOM 580 CG ASP A 103 13.087 -7.430 2.023 1.00 54.32 C ATOM 581 OD1 ASP A 103 13.798 -6.791 1.233 1.00 50.23 O ATOM 582 OD2 ASP A 103 13.471 -7.717 3.178 1.00 3.02 O ATOM 0 H ASP A 103 9.426 -8.536 1.206 1.00 64.43 H new ATOM 0 HA ASP A 103 10.626 -6.759 3.032 1.00 32.32 H new ATOM 0 HB2 ASP A 103 11.543 -8.890 2.001 1.00 33.01 H new ATOM 0 HB3 ASP A 103 11.739 -8.023 0.490 1.00 33.01 H new ATOM 587 N VAL A 104 10.302 -5.628 -0.047 1.00 24.04 N ATOM 588 CA VAL A 104 10.361 -4.431 -0.869 1.00 25.11 C ATOM 589 C VAL A 104 9.218 -3.506 -0.485 1.00 61.31 C ATOM 590 O VAL A 104 9.384 -2.303 -0.429 1.00 54.41 O ATOM 591 CB VAL A 104 10.318 -4.761 -2.399 1.00 55.11 C ATOM 592 CG1 VAL A 104 10.261 -3.494 -3.243 1.00 20.12 C ATOM 593 CG2 VAL A 104 11.539 -5.561 -2.796 1.00 74.14 C ATOM 0 H VAL A 104 9.927 -6.448 -0.523 1.00 24.04 H new ATOM 0 HA VAL A 104 11.314 -3.936 -0.684 1.00 25.11 H new ATOM 0 HB VAL A 104 9.415 -5.343 -2.581 1.00 55.11 H new ATOM 0 HG11 VAL A 104 10.232 -3.761 -4.299 1.00 20.12 H new ATOM 0 HG12 VAL A 104 9.366 -2.927 -2.988 1.00 20.12 H new ATOM 0 HG13 VAL A 104 11.144 -2.886 -3.047 1.00 20.12 H new ATOM 0 HG21 VAL A 104 11.497 -5.784 -3.862 1.00 74.14 H new ATOM 0 HG22 VAL A 104 12.438 -4.983 -2.581 1.00 74.14 H new ATOM 0 HG23 VAL A 104 11.563 -6.493 -2.231 1.00 74.14 H new ATOM 603 N ILE A 105 8.071 -4.097 -0.177 1.00 11.23 N ATOM 604 CA ILE A 105 6.896 -3.334 0.259 1.00 44.52 C ATOM 605 C ILE A 105 7.188 -2.628 1.595 1.00 31.32 C ATOM 606 O ILE A 105 6.806 -1.465 1.806 1.00 72.21 O ATOM 607 CB ILE A 105 5.657 -4.257 0.418 1.00 1.23 C ATOM 608 CG1 ILE A 105 5.385 -4.982 -0.902 1.00 24.22 C ATOM 609 CG2 ILE A 105 4.434 -3.445 0.847 1.00 31.45 C ATOM 610 CD1 ILE A 105 4.274 -6.005 -0.850 1.00 4.44 C ATOM 0 H ILE A 105 7.923 -5.105 -0.219 1.00 11.23 H new ATOM 0 HA ILE A 105 6.677 -2.589 -0.506 1.00 44.52 H new ATOM 0 HB ILE A 105 5.861 -4.995 1.194 1.00 1.23 H new ATOM 0 HG12 ILE A 105 5.141 -4.241 -1.663 1.00 24.22 H new ATOM 0 HG13 ILE A 105 6.301 -5.478 -1.222 1.00 24.22 H new ATOM 0 HG21 ILE A 105 3.576 -4.108 0.953 1.00 31.45 H new ATOM 0 HG22 ILE A 105 4.637 -2.958 1.801 1.00 31.45 H new ATOM 0 HG23 ILE A 105 4.217 -2.689 0.093 1.00 31.45 H new ATOM 0 HD11 ILE A 105 4.156 -6.465 -1.831 1.00 4.44 H new ATOM 0 HD12 ILE A 105 4.521 -6.773 -0.117 1.00 4.44 H new ATOM 0 HD13 ILE A 105 3.343 -5.516 -0.564 1.00 4.44 H new ATOM 622 N ASP A 106 7.908 -3.317 2.458 1.00 62.24 N ATOM 623 CA ASP A 106 8.280 -2.803 3.764 1.00 13.42 C ATOM 624 C ASP A 106 9.211 -1.644 3.593 1.00 75.52 C ATOM 625 O ASP A 106 8.966 -0.549 4.127 1.00 35.12 O ATOM 626 CB ASP A 106 8.953 -3.892 4.603 1.00 74.43 C ATOM 627 CG ASP A 106 9.403 -3.393 5.952 1.00 32.33 C ATOM 628 OD1 ASP A 106 8.601 -3.421 6.904 1.00 1.34 O ATOM 629 OD2 ASP A 106 10.560 -2.980 6.087 1.00 35.43 O ATOM 0 H ASP A 106 8.255 -4.258 2.272 1.00 62.24 H new ATOM 0 HA ASP A 106 7.379 -2.478 4.285 1.00 13.42 H new ATOM 0 HB2 ASP A 106 8.258 -4.721 4.740 1.00 74.43 H new ATOM 0 HB3 ASP A 106 9.813 -4.284 4.060 1.00 74.43 H new ATOM 634 N ALA A 107 10.260 -1.871 2.814 1.00 43.24 N ATOM 635 CA ALA A 107 11.235 -0.842 2.521 1.00 24.20 C ATOM 636 C ALA A 107 10.573 0.355 1.831 1.00 23.22 C ATOM 637 O ALA A 107 10.886 1.512 2.137 1.00 44.04 O ATOM 638 CB ALA A 107 12.333 -1.419 1.667 1.00 10.12 C ATOM 0 H ALA A 107 10.454 -2.770 2.372 1.00 43.24 H new ATOM 0 HA ALA A 107 11.667 -0.483 3.455 1.00 24.20 H new ATOM 0 HB1 ALA A 107 13.067 -0.644 1.446 1.00 10.12 H new ATOM 0 HB2 ALA A 107 12.817 -2.237 2.201 1.00 10.12 H new ATOM 0 HB3 ALA A 107 11.910 -1.794 0.735 1.00 10.12 H new ATOM 644 N TYR A 108 9.647 0.063 0.921 1.00 22.13 N ATOM 645 CA TYR A 108 8.881 1.080 0.226 1.00 41.51 C ATOM 646 C TYR A 108 8.174 1.963 1.215 1.00 14.12 C ATOM 647 O TYR A 108 8.409 3.135 1.240 1.00 2.31 O ATOM 648 CB TYR A 108 7.864 0.457 -0.743 1.00 4.42 C ATOM 649 CG TYR A 108 6.956 1.470 -1.427 1.00 62.43 C ATOM 650 CD1 TYR A 108 5.702 1.779 -0.904 1.00 53.54 C ATOM 651 CD2 TYR A 108 7.355 2.121 -2.575 1.00 74.31 C ATOM 652 CE1 TYR A 108 4.885 2.707 -1.507 1.00 1.34 C ATOM 653 CE2 TYR A 108 6.546 3.046 -3.192 1.00 70.44 C ATOM 654 CZ TYR A 108 5.306 3.339 -2.650 1.00 11.22 C ATOM 655 OH TYR A 108 4.491 4.284 -3.239 1.00 32.12 O ATOM 0 H TYR A 108 9.410 -0.891 0.648 1.00 22.13 H new ATOM 0 HA TYR A 108 9.579 1.679 -0.359 1.00 41.51 H new ATOM 0 HB2 TYR A 108 8.402 -0.105 -1.506 1.00 4.42 H new ATOM 0 HB3 TYR A 108 7.248 -0.257 -0.196 1.00 4.42 H new ATOM 0 HD1 TYR A 108 5.365 1.280 -0.007 1.00 53.54 H new ATOM 0 HD2 TYR A 108 8.323 1.900 -2.999 1.00 74.31 H new ATOM 0 HE1 TYR A 108 3.918 2.937 -1.084 1.00 1.34 H new ATOM 0 HE2 TYR A 108 6.876 3.541 -4.094 1.00 70.44 H new ATOM 0 HH TYR A 108 4.930 4.642 -4.039 1.00 32.12 H new ATOM 665 N HIS A 109 7.358 1.382 2.077 1.00 22.33 N ATOM 666 CA HIS A 109 6.609 2.188 3.035 1.00 62.32 C ATOM 667 C HIS A 109 7.497 2.792 4.117 1.00 61.12 C ATOM 668 O HIS A 109 7.095 3.718 4.822 1.00 43.53 O ATOM 669 CB HIS A 109 5.402 1.447 3.622 1.00 53.42 C ATOM 670 CG HIS A 109 4.278 1.292 2.641 1.00 13.15 C ATOM 671 ND1 HIS A 109 3.349 2.278 2.382 1.00 0.20 N ATOM 672 CD2 HIS A 109 3.956 0.260 1.830 1.00 34.12 C ATOM 673 CE1 HIS A 109 2.517 1.835 1.449 1.00 60.11 C ATOM 674 NE2 HIS A 109 2.837 0.609 1.072 1.00 33.50 N ATOM 0 H HIS A 109 7.196 0.377 2.137 1.00 22.33 H new ATOM 0 HA HIS A 109 6.205 3.025 2.465 1.00 62.32 H new ATOM 0 HB2 HIS A 109 5.718 0.461 3.963 1.00 53.42 H new ATOM 0 HB3 HIS A 109 5.041 1.987 4.498 1.00 53.42 H new ATOM 0 HD2 HIS A 109 4.480 -0.683 1.777 1.00 34.12 H new ATOM 0 HE1 HIS A 109 1.688 2.401 1.050 1.00 60.11 H new ATOM 0 HE2 HIS A 109 2.364 0.037 0.372 1.00 33.50 H new ATOM 682 N ALA A 110 8.696 2.274 4.247 1.00 21.42 N ATOM 683 CA ALA A 110 9.658 2.829 5.169 1.00 60.13 C ATOM 684 C ALA A 110 10.367 4.040 4.550 1.00 21.23 C ATOM 685 O ALA A 110 10.786 4.960 5.267 1.00 72.21 O ATOM 686 CB ALA A 110 10.676 1.775 5.582 1.00 50.41 C ATOM 0 H ALA A 110 9.029 1.465 3.723 1.00 21.42 H new ATOM 0 HA ALA A 110 9.122 3.160 6.058 1.00 60.13 H new ATOM 0 HB1 ALA A 110 11.392 2.213 6.277 1.00 50.41 H new ATOM 0 HB2 ALA A 110 10.163 0.944 6.066 1.00 50.41 H new ATOM 0 HB3 ALA A 110 11.203 1.412 4.699 1.00 50.41 H new ATOM 692 N ALA A 111 10.482 4.066 3.229 1.00 42.45 N ATOM 693 CA ALA A 111 11.207 5.127 2.550 1.00 21.22 C ATOM 694 C ALA A 111 10.250 6.137 2.011 1.00 35.51 C ATOM 695 O ALA A 111 10.572 7.314 1.827 1.00 62.14 O ATOM 696 CB ALA A 111 11.973 4.541 1.387 1.00 62.23 C ATOM 0 H ALA A 111 10.082 3.363 2.608 1.00 42.45 H new ATOM 0 HA ALA A 111 11.885 5.599 3.261 1.00 21.22 H new ATOM 0 HB1 ALA A 111 12.519 5.333 0.874 1.00 62.23 H new ATOM 0 HB2 ALA A 111 12.677 3.794 1.754 1.00 62.23 H new ATOM 0 HB3 ALA A 111 11.277 4.072 0.692 1.00 62.23 H new ATOM 702 N THR A 112 9.107 5.669 1.745 1.00 52.42 N ATOM 703 CA THR A 112 8.114 6.375 1.107 1.00 3.31 C ATOM 704 C THR A 112 6.799 6.271 1.915 1.00 44.24 C ATOM 705 O THR A 112 6.502 7.221 2.690 1.00 74.24 O ATOM 706 CB THR A 112 8.005 5.801 -0.316 1.00 41.00 C ATOM 707 OG1 THR A 112 9.248 6.022 -1.009 1.00 3.03 O ATOM 708 CG2 THR A 112 6.907 6.429 -1.066 1.00 31.45 C ATOM 709 OXT THR A 112 6.104 5.258 1.847 1.00 40.35 O ATOM 0 H THR A 112 8.832 4.717 1.988 1.00 52.42 H new ATOM 0 HA THR A 112 8.336 7.440 1.039 1.00 3.31 H new ATOM 0 HB THR A 112 7.795 4.734 -0.242 1.00 41.00 H new ATOM 0 HG1 THR A 112 9.449 5.248 -1.576 1.00 3.03 H new ATOM 0 HG21 THR A 112 6.858 6.000 -2.067 1.00 31.45 H new ATOM 0 HG22 THR A 112 5.964 6.251 -0.549 1.00 31.45 H new ATOM 0 HG23 THR A 112 7.083 7.502 -1.139 1.00 31.45 H new