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= 1.1 K(o=1.1,f=-0.026) USER MOD Single : A 92 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-1.8!) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.0579 X(o=-0.058,f=4.9e-05) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.469 -0.650 -8.763 1.00 71.42 N ATOM 225 CA ALA A 81 3.275 -0.158 -9.871 1.00 52.51 C ATOM 226 C ALA A 81 4.274 0.860 -9.344 1.00 74.03 C ATOM 227 O ALA A 81 5.430 0.897 -9.761 1.00 74.44 O ATOM 228 CB ALA A 81 2.387 0.460 -10.943 1.00 1.10 C ATOM 0 HA ALA A 81 3.815 -0.988 -10.326 1.00 52.51 H new ATOM 0 HB1 ALA A 81 3.006 0.823 -11.764 1.00 1.10 H new ATOM 0 HB2 ALA A 81 1.692 -0.292 -11.317 1.00 1.10 H new ATOM 0 HB3 ALA A 81 1.827 1.292 -10.516 1.00 1.10 H new ATOM 234 N ALA A 82 3.827 1.657 -8.387 1.00 44.42 N ATOM 235 CA ALA A 82 4.685 2.632 -7.744 1.00 2.52 C ATOM 236 C ALA A 82 5.811 1.936 -6.964 1.00 74.34 C ATOM 237 O ALA A 82 6.942 2.407 -6.963 1.00 51.40 O ATOM 238 CB ALA A 82 3.878 3.554 -6.846 1.00 11.23 C ATOM 0 H ALA A 82 2.868 1.645 -8.038 1.00 44.42 H new ATOM 0 HA ALA A 82 5.146 3.245 -8.518 1.00 2.52 H new ATOM 0 HB1 ALA A 82 4.544 4.277 -6.374 1.00 11.23 H new ATOM 0 HB2 ALA A 82 3.133 4.081 -7.442 1.00 11.23 H new ATOM 0 HB3 ALA A 82 3.378 2.966 -6.077 1.00 11.23 H new ATOM 244 N ILE A 83 5.496 0.799 -6.326 1.00 61.24 N ATOM 245 CA ILE A 83 6.500 0.006 -5.612 1.00 1.51 C ATOM 246 C ILE A 83 7.520 -0.529 -6.605 1.00 60.42 C ATOM 247 O ILE A 83 8.714 -0.486 -6.356 1.00 14.30 O ATOM 248 CB ILE A 83 5.872 -1.185 -4.815 1.00 51.42 C ATOM 249 CG1 ILE A 83 4.851 -0.666 -3.801 1.00 35.55 C ATOM 250 CG2 ILE A 83 6.963 -1.987 -4.097 1.00 44.13 C ATOM 251 CD1 ILE A 83 4.148 -1.741 -3.003 1.00 24.23 C ATOM 0 H ILE A 83 4.553 0.411 -6.292 1.00 61.24 H new ATOM 0 HA ILE A 83 6.978 0.664 -4.886 1.00 1.51 H new ATOM 0 HB ILE A 83 5.365 -1.841 -5.522 1.00 51.42 H new ATOM 0 HG12 ILE A 83 5.357 0.008 -3.110 1.00 35.55 H new ATOM 0 HG13 ILE A 83 4.102 -0.077 -4.330 1.00 35.55 H new ATOM 0 HG21 ILE A 83 6.507 -2.811 -3.548 1.00 44.13 H new ATOM 0 HG22 ILE A 83 7.665 -2.384 -4.830 1.00 44.13 H new ATOM 0 HG23 ILE A 83 7.494 -1.337 -3.401 1.00 44.13 H new ATOM 0 HD11 ILE A 83 3.444 -1.279 -2.311 1.00 24.23 H new ATOM 0 HD12 ILE A 83 3.609 -2.403 -3.681 1.00 24.23 H new ATOM 0 HD13 ILE A 83 4.884 -2.317 -2.441 1.00 24.23 H new ATOM 263 N ARG A 84 7.029 -1.000 -7.744 1.00 2.21 N ATOM 264 CA ARG A 84 7.873 -1.506 -8.820 1.00 12.51 C ATOM 265 C ARG A 84 8.831 -0.427 -9.313 1.00 71.22 C ATOM 266 O ARG A 84 10.040 -0.673 -9.468 1.00 52.45 O ATOM 267 CB ARG A 84 7.012 -2.018 -9.956 1.00 22.33 C ATOM 268 CG ARG A 84 6.287 -3.301 -9.616 1.00 21.13 C ATOM 269 CD ARG A 84 5.211 -3.617 -10.622 1.00 55.22 C ATOM 270 NE ARG A 84 5.713 -3.682 -11.996 1.00 64.33 N ATOM 271 CZ ARG A 84 4.972 -3.951 -13.077 1.00 44.23 C ATOM 272 NH1 ARG A 84 3.673 -4.202 -12.965 1.00 31.00 N ATOM 273 NH2 ARG A 84 5.538 -3.959 -14.268 1.00 0.04 N ATOM 0 H ARG A 84 6.031 -1.042 -7.949 1.00 2.21 H new ATOM 0 HA ARG A 84 8.471 -2.331 -8.434 1.00 12.51 H new ATOM 0 HB2 ARG A 84 6.282 -1.254 -10.224 1.00 22.33 H new ATOM 0 HB3 ARG A 84 7.638 -2.182 -10.833 1.00 22.33 H new ATOM 0 HG2 ARG A 84 7.001 -4.123 -9.577 1.00 21.13 H new ATOM 0 HG3 ARG A 84 5.844 -3.217 -8.624 1.00 21.13 H new ATOM 0 HD2 ARG A 84 4.749 -4.570 -10.364 1.00 55.22 H new ATOM 0 HD3 ARG A 84 4.431 -2.858 -10.562 1.00 55.22 H new ATOM 0 HE ARG A 84 6.708 -3.508 -12.141 1.00 64.33 H new ATOM 0 HH11 ARG A 84 3.229 -4.191 -12.047 1.00 31.00 H new ATOM 0 HH12 ARG A 84 3.119 -4.406 -13.797 1.00 31.00 H new ATOM 0 HH21 ARG A 84 6.534 -3.761 -14.361 1.00 0.04 H new ATOM 0 HH22 ARG A 84 4.979 -4.163 -15.097 1.00 0.04 H new ATOM 287 N GLU A 85 8.293 0.765 -9.532 1.00 43.04 N ATOM 288 CA GLU A 85 9.087 1.922 -9.906 1.00 14.15 C ATOM 289 C GLU A 85 10.126 2.233 -8.859 1.00 32.53 C ATOM 290 O GLU A 85 11.305 2.345 -9.172 1.00 63.20 O ATOM 291 CB GLU A 85 8.201 3.138 -10.127 1.00 14.13 C ATOM 292 CG GLU A 85 7.518 3.160 -11.468 1.00 61.41 C ATOM 293 CD GLU A 85 8.514 3.350 -12.588 1.00 20.31 C ATOM 294 OE1 GLU A 85 8.970 4.484 -12.787 1.00 74.21 O ATOM 295 OE2 GLU A 85 8.844 2.375 -13.301 1.00 61.35 O ATOM 0 H GLU A 85 7.294 0.955 -9.455 1.00 43.04 H new ATOM 0 HA GLU A 85 9.596 1.680 -10.839 1.00 14.15 H new ATOM 0 HB2 GLU A 85 7.443 3.170 -9.344 1.00 14.13 H new ATOM 0 HB3 GLU A 85 8.805 4.039 -10.023 1.00 14.13 H new ATOM 0 HG2 GLU A 85 6.974 2.227 -11.617 1.00 61.41 H new ATOM 0 HG3 GLU A 85 6.783 3.965 -11.491 1.00 61.41 H new ATOM 302 N TRP A 86 9.692 2.311 -7.610 1.00 11.33 N ATOM 303 CA TRP A 86 10.540 2.643 -6.497 1.00 11.31 C ATOM 304 C TRP A 86 11.660 1.617 -6.373 1.00 32.04 C ATOM 305 O TRP A 86 12.827 1.975 -6.164 1.00 1.11 O ATOM 306 CB TRP A 86 9.684 2.704 -5.226 1.00 14.24 C ATOM 307 CG TRP A 86 10.439 2.975 -3.971 1.00 53.34 C ATOM 308 CD1 TRP A 86 10.670 4.182 -3.392 1.00 31.52 C ATOM 309 CD2 TRP A 86 11.049 2.001 -3.134 1.00 71.22 C ATOM 310 NE1 TRP A 86 11.412 4.017 -2.254 1.00 1.21 N ATOM 311 CE2 TRP A 86 11.657 2.679 -2.074 1.00 42.34 C ATOM 312 CE3 TRP A 86 11.143 0.612 -3.198 1.00 33.14 C ATOM 313 CZ2 TRP A 86 12.355 2.015 -1.077 1.00 2.41 C ATOM 314 CZ3 TRP A 86 11.833 -0.044 -2.209 1.00 63.10 C ATOM 315 CH2 TRP A 86 12.434 0.658 -1.162 1.00 23.43 C ATOM 0 H TRP A 86 8.721 2.141 -7.347 1.00 11.33 H new ATOM 0 HA TRP A 86 11.005 3.617 -6.650 1.00 11.31 H new ATOM 0 HB2 TRP A 86 8.928 3.479 -5.352 1.00 14.24 H new ATOM 0 HB3 TRP A 86 9.155 1.757 -5.117 1.00 14.24 H new ATOM 0 HD1 TRP A 86 10.320 5.130 -3.773 1.00 31.52 H new ATOM 0 HE1 TRP A 86 11.731 4.766 -1.640 1.00 1.21 H new ATOM 0 HE3 TRP A 86 10.683 0.064 -4.007 1.00 33.14 H new ATOM 0 HZ2 TRP A 86 12.819 2.553 -0.264 1.00 2.41 H new ATOM 0 HZ3 TRP A 86 11.912 -1.121 -2.241 1.00 63.10 H new ATOM 0 HH2 TRP A 86 12.974 0.112 -0.402 1.00 23.43 H new ATOM 326 N ALA A 87 11.299 0.357 -6.530 1.00 23.45 N ATOM 327 CA ALA A 87 12.233 -0.744 -6.500 1.00 24.41 C ATOM 328 C ALA A 87 13.311 -0.528 -7.536 1.00 24.23 C ATOM 329 O ALA A 87 14.496 -0.552 -7.220 1.00 63.14 O ATOM 330 CB ALA A 87 11.500 -2.044 -6.762 1.00 74.53 C ATOM 0 H ALA A 87 10.333 0.069 -6.684 1.00 23.45 H new ATOM 0 HA ALA A 87 12.699 -0.797 -5.516 1.00 24.41 H new ATOM 0 HB1 ALA A 87 12.208 -2.872 -6.739 1.00 74.53 H new ATOM 0 HB2 ALA A 87 10.740 -2.194 -5.995 1.00 74.53 H new ATOM 0 HB3 ALA A 87 11.023 -2.002 -7.741 1.00 74.53 H new ATOM 336 N ARG A 88 12.890 -0.236 -8.751 1.00 73.21 N ATOM 337 CA ARG A 88 13.807 0.012 -9.849 1.00 35.25 C ATOM 338 C ARG A 88 14.682 1.242 -9.607 1.00 43.43 C ATOM 339 O ARG A 88 15.859 1.242 -9.939 1.00 23.24 O ATOM 340 CB ARG A 88 13.075 0.128 -11.170 1.00 14.14 C ATOM 341 CG ARG A 88 12.487 -1.184 -11.658 1.00 54.54 C ATOM 342 CD ARG A 88 12.011 -1.029 -13.070 1.00 5.33 C ATOM 343 NE ARG A 88 11.540 -2.295 -13.676 1.00 23.33 N ATOM 344 CZ ARG A 88 10.836 -2.383 -14.824 1.00 74.13 C ATOM 345 NH1 ARG A 88 10.414 -1.277 -15.446 1.00 10.01 N ATOM 346 NH2 ARG A 88 10.522 -3.581 -15.319 1.00 64.12 N ATOM 0 H ARG A 88 11.905 -0.164 -9.006 1.00 73.21 H new ATOM 0 HA ARG A 88 14.468 -0.853 -9.901 1.00 35.25 H new ATOM 0 HB2 ARG A 88 12.274 0.860 -11.068 1.00 14.14 H new ATOM 0 HB3 ARG A 88 13.763 0.511 -11.924 1.00 14.14 H new ATOM 0 HG2 ARG A 88 13.237 -1.973 -11.601 1.00 54.54 H new ATOM 0 HG3 ARG A 88 11.659 -1.484 -11.016 1.00 54.54 H new ATOM 0 HD2 ARG A 88 11.201 -0.300 -13.094 1.00 5.33 H new ATOM 0 HD3 ARG A 88 12.822 -0.625 -13.676 1.00 5.33 H new ATOM 0 HE ARG A 88 11.764 -3.164 -13.191 1.00 23.33 H new ATOM 0 HH11 ARG A 88 10.624 -0.359 -15.053 1.00 10.01 H new ATOM 0 HH12 ARG A 88 9.882 -1.351 -16.313 1.00 10.01 H new ATOM 0 HH21 ARG A 88 10.814 -4.427 -14.830 1.00 64.12 H new ATOM 0 HH22 ARG A 88 9.990 -3.651 -16.186 1.00 64.12 H new ATOM 360 N ARG A 89 14.107 2.280 -8.994 1.00 40.51 N ATOM 361 CA ARG A 89 14.856 3.511 -8.672 1.00 64.00 C ATOM 362 C ARG A 89 15.932 3.219 -7.637 1.00 61.41 C ATOM 363 O ARG A 89 17.028 3.760 -7.691 1.00 1.44 O ATOM 364 CB ARG A 89 13.923 4.614 -8.115 1.00 34.43 C ATOM 365 CG ARG A 89 12.758 4.980 -9.018 1.00 24.51 C ATOM 366 CD ARG A 89 13.228 5.501 -10.349 1.00 63.01 C ATOM 367 NE ARG A 89 12.144 5.558 -11.326 1.00 53.53 N ATOM 368 CZ ARG A 89 12.337 5.612 -12.645 1.00 70.14 C ATOM 369 NH1 ARG A 89 13.559 5.850 -13.134 1.00 30.33 N ATOM 370 NH2 ARG A 89 11.325 5.426 -13.468 1.00 61.30 N ATOM 0 H ARG A 89 13.128 2.299 -8.709 1.00 40.51 H new ATOM 0 HA ARG A 89 15.310 3.864 -9.598 1.00 64.00 H new ATOM 0 HB2 ARG A 89 13.529 4.285 -7.153 1.00 34.43 H new ATOM 0 HB3 ARG A 89 14.515 5.510 -7.928 1.00 34.43 H new ATOM 0 HG2 ARG A 89 12.128 4.104 -9.172 1.00 24.51 H new ATOM 0 HG3 ARG A 89 12.142 5.734 -8.529 1.00 24.51 H new ATOM 0 HD2 ARG A 89 13.653 6.497 -10.220 1.00 63.01 H new ATOM 0 HD3 ARG A 89 14.025 4.861 -10.728 1.00 63.01 H new ATOM 0 HE ARG A 89 11.184 5.556 -10.980 1.00 53.53 H new ATOM 0 HH11 ARG A 89 14.344 5.990 -12.498 1.00 30.33 H new ATOM 0 HH12 ARG A 89 13.706 5.891 -14.143 1.00 30.33 H new ATOM 0 HH21 ARG A 89 10.393 5.241 -13.097 1.00 61.30 H new ATOM 0 HH22 ARG A 89 11.473 5.467 -14.476 1.00 61.30 H new ATOM 384 N ASN A 90 15.614 2.336 -6.720 1.00 50.04 N ATOM 385 CA ASN A 90 16.510 2.017 -5.616 1.00 32.21 C ATOM 386 C ASN A 90 17.436 0.852 -5.922 1.00 43.20 C ATOM 387 O ASN A 90 18.391 0.596 -5.190 1.00 74.12 O ATOM 388 CB ASN A 90 15.719 1.787 -4.329 1.00 41.22 C ATOM 389 CG ASN A 90 15.166 3.077 -3.746 1.00 54.34 C ATOM 390 OD1 ASN A 90 15.809 3.740 -2.926 1.00 44.44 O ATOM 391 ND2 ASN A 90 13.994 3.460 -4.166 1.00 32.44 N ATOM 0 H ASN A 90 14.735 1.818 -6.711 1.00 50.04 H new ATOM 0 HA ASN A 90 17.158 2.882 -5.471 1.00 32.21 H new ATOM 0 HB2 ASN A 90 14.896 1.101 -4.530 1.00 41.22 H new ATOM 0 HB3 ASN A 90 16.362 1.306 -3.592 1.00 41.22 H new ATOM 0 HD21 ASN A 90 13.586 4.327 -3.817 1.00 32.44 H new ATOM 0 HD22 ASN A 90 13.485 2.893 -4.844 1.00 32.44 H new ATOM 398 N GLY A 91 17.150 0.139 -6.980 1.00 51.24 N ATOM 399 CA GLY A 91 18.023 -0.927 -7.412 1.00 44.31 C ATOM 400 C GLY A 91 17.613 -2.282 -6.886 1.00 22.15 C ATOM 401 O GLY A 91 18.438 -3.183 -6.763 1.00 64.43 O ATOM 0 H GLY A 91 16.321 0.275 -7.559 1.00 51.24 H new ATOM 0 HA2 GLY A 91 18.038 -0.957 -8.501 1.00 44.31 H new ATOM 0 HA3 GLY A 91 19.040 -0.710 -7.085 1.00 44.31 H new ATOM 405 N HIS A 92 16.357 -2.428 -6.569 1.00 40.32 N ATOM 406 CA HIS A 92 15.834 -3.692 -6.132 1.00 33.30 C ATOM 407 C HIS A 92 15.485 -4.503 -7.355 1.00 11.14 C ATOM 408 O HIS A 92 14.693 -4.053 -8.197 1.00 53.22 O ATOM 409 CB HIS A 92 14.576 -3.521 -5.264 1.00 61.10 C ATOM 410 CG HIS A 92 14.779 -2.933 -3.898 1.00 3.41 C ATOM 411 ND1 HIS A 92 14.745 -3.672 -2.736 1.00 10.23 N ATOM 412 CD2 HIS A 92 14.938 -1.650 -3.516 1.00 12.45 C ATOM 413 CE1 HIS A 92 14.871 -2.835 -1.710 1.00 54.23 C ATOM 414 NE2 HIS A 92 14.995 -1.587 -2.124 1.00 64.41 N ATOM 0 H HIS A 92 15.668 -1.676 -6.606 1.00 40.32 H new ATOM 0 HA HIS A 92 16.589 -4.192 -5.525 1.00 33.30 H new ATOM 0 HB2 HIS A 92 13.871 -2.890 -5.806 1.00 61.10 H new ATOM 0 HB3 HIS A 92 14.106 -4.498 -5.149 1.00 61.10 H new ATOM 0 HD2 HIS A 92 15.010 -0.804 -4.183 1.00 12.45 H new ATOM 0 HE1 HIS A 92 14.872 -3.137 -0.673 1.00 54.23 H new ATOM 0 HE2 HIS A 92 15.108 -0.753 -1.547 1.00 64.41 H new ATOM 532 N ILE A 100 5.502 -9.056 -6.089 1.00 43.24 N ATOM 533 CA ILE A 100 6.362 -8.042 -5.558 1.00 65.12 C ATOM 534 C ILE A 100 6.775 -8.494 -4.161 1.00 65.32 C ATOM 535 O ILE A 100 5.905 -8.810 -3.332 1.00 55.23 O ATOM 536 CB ILE A 100 5.661 -6.657 -5.473 1.00 3.42 C ATOM 537 CG1 ILE A 100 5.171 -6.221 -6.861 1.00 21.20 C ATOM 538 CG2 ILE A 100 6.614 -5.606 -4.892 1.00 34.22 C ATOM 539 CD1 ILE A 100 4.448 -4.891 -6.866 1.00 74.33 C ATOM 0 HA ILE A 100 7.221 -7.917 -6.218 1.00 65.12 H new ATOM 0 HB ILE A 100 4.800 -6.747 -4.810 1.00 3.42 H new ATOM 0 HG12 ILE A 100 6.025 -6.162 -7.535 1.00 21.20 H new ATOM 0 HG13 ILE A 100 4.505 -6.987 -7.258 1.00 21.20 H new ATOM 0 HG21 ILE A 100 6.106 -4.643 -4.840 1.00 34.22 H new ATOM 0 HG22 ILE A 100 6.922 -5.908 -3.891 1.00 34.22 H new ATOM 0 HG23 ILE A 100 7.493 -5.519 -5.531 1.00 34.22 H new ATOM 0 HD11 ILE A 100 4.133 -4.652 -7.882 1.00 74.33 H new ATOM 0 HD12 ILE A 100 3.573 -4.950 -6.219 1.00 74.33 H new ATOM 0 HD13 ILE A 100 5.117 -4.112 -6.501 1.00 74.33 H new ATOM 551 N PRO A 101 8.085 -8.595 -3.894 1.00 31.54 N ATOM 552 CA PRO A 101 8.588 -9.047 -2.604 1.00 52.23 C ATOM 553 C PRO A 101 8.127 -8.162 -1.450 1.00 73.23 C ATOM 554 O PRO A 101 8.283 -6.932 -1.494 1.00 24.43 O ATOM 555 CB PRO A 101 10.113 -8.979 -2.748 1.00 12.23 C ATOM 556 CG PRO A 101 10.377 -8.931 -4.211 1.00 41.32 C ATOM 557 CD PRO A 101 9.176 -8.297 -4.839 1.00 40.32 C ATOM 0 HA PRO A 101 8.218 -10.044 -2.366 1.00 52.23 H new ATOM 0 HB2 PRO A 101 10.515 -8.097 -2.248 1.00 12.23 H new ATOM 0 HB3 PRO A 101 10.588 -9.848 -2.293 1.00 12.23 H new ATOM 0 HG2 PRO A 101 11.277 -8.353 -4.424 1.00 41.32 H new ATOM 0 HG3 PRO A 101 10.540 -9.933 -4.609 1.00 41.32 H new ATOM 0 HD2 PRO A 101 9.312 -7.223 -4.967 1.00 40.32 H new ATOM 0 HD3 PRO A 101 8.975 -8.713 -5.826 1.00 40.32 H new ATOM 565 N ALA A 102 7.604 -8.803 -0.402 1.00 5.33 N ATOM 566 CA ALA A 102 7.101 -8.126 0.793 1.00 44.23 C ATOM 567 C ALA A 102 8.194 -7.296 1.439 1.00 32.23 C ATOM 568 O ALA A 102 7.925 -6.262 2.037 1.00 20.35 O ATOM 569 CB ALA A 102 6.545 -9.141 1.782 1.00 71.24 C ATOM 0 H ALA A 102 7.517 -9.818 -0.360 1.00 5.33 H new ATOM 0 HA ALA A 102 6.295 -7.455 0.495 1.00 44.23 H new ATOM 0 HB1 ALA A 102 6.174 -8.622 2.666 1.00 71.24 H new ATOM 0 HB2 ALA A 102 5.729 -9.693 1.316 1.00 71.24 H new ATOM 0 HB3 ALA A 102 7.333 -9.835 2.073 1.00 71.24 H new ATOM 575 N ASP A 103 9.429 -7.744 1.278 1.00 11.21 N ATOM 576 CA ASP A 103 10.599 -7.023 1.772 1.00 41.15 C ATOM 577 C ASP A 103 10.690 -5.656 1.094 1.00 3.14 C ATOM 578 O ASP A 103 10.915 -4.636 1.754 1.00 43.04 O ATOM 579 CB ASP A 103 11.873 -7.828 1.494 1.00 53.43 C ATOM 580 CG ASP A 103 13.131 -7.146 1.993 1.00 34.13 C ATOM 581 OD1 ASP A 103 13.569 -7.432 3.129 1.00 2.55 O ATOM 582 OD2 ASP A 103 13.721 -6.342 1.253 1.00 34.44 O ATOM 0 H ASP A 103 9.652 -8.618 0.801 1.00 11.21 H new ATOM 0 HA ASP A 103 10.499 -6.884 2.848 1.00 41.15 H new ATOM 0 HB2 ASP A 103 11.787 -8.807 1.966 1.00 53.43 H new ATOM 0 HB3 ASP A 103 11.961 -7.998 0.421 1.00 53.43 H new ATOM 587 N VAL A 104 10.413 -5.639 -0.211 1.00 54.24 N ATOM 588 CA VAL A 104 10.469 -4.423 -1.006 1.00 3.25 C ATOM 589 C VAL A 104 9.268 -3.559 -0.677 1.00 14.41 C ATOM 590 O VAL A 104 9.374 -2.352 -0.594 1.00 21.34 O ATOM 591 CB VAL A 104 10.510 -4.735 -2.538 1.00 33.40 C ATOM 592 CG1 VAL A 104 10.441 -3.461 -3.377 1.00 24.25 C ATOM 593 CG2 VAL A 104 11.778 -5.480 -2.881 1.00 23.12 C ATOM 0 H VAL A 104 10.145 -6.469 -0.740 1.00 54.24 H new ATOM 0 HA VAL A 104 11.388 -3.891 -0.760 1.00 3.25 H new ATOM 0 HB VAL A 104 9.639 -5.348 -2.768 1.00 33.40 H new ATOM 0 HG11 VAL A 104 10.472 -3.720 -4.435 1.00 24.25 H new ATOM 0 HG12 VAL A 104 9.513 -2.932 -3.160 1.00 24.25 H new ATOM 0 HG13 VAL A 104 11.289 -2.820 -3.135 1.00 24.25 H new ATOM 0 HG21 VAL A 104 11.797 -5.693 -3.950 1.00 23.12 H new ATOM 0 HG22 VAL A 104 12.641 -4.869 -2.617 1.00 23.12 H new ATOM 0 HG23 VAL A 104 11.812 -6.416 -2.324 1.00 23.12 H new ATOM 603 N ILE A 105 8.139 -4.203 -0.448 1.00 20.44 N ATOM 604 CA ILE A 105 6.910 -3.508 -0.075 1.00 11.51 C ATOM 605 C ILE A 105 7.103 -2.784 1.267 1.00 31.41 C ATOM 606 O ILE A 105 6.776 -1.600 1.406 1.00 50.23 O ATOM 607 CB ILE A 105 5.711 -4.493 0.021 1.00 31.02 C ATOM 608 CG1 ILE A 105 5.500 -5.197 -1.336 1.00 71.41 C ATOM 609 CG2 ILE A 105 4.446 -3.751 0.453 1.00 23.04 C ATOM 610 CD1 ILE A 105 4.425 -6.271 -1.339 1.00 2.42 C ATOM 0 H ILE A 105 8.042 -5.216 -0.513 1.00 20.44 H new ATOM 0 HA ILE A 105 6.686 -2.778 -0.852 1.00 11.51 H new ATOM 0 HB ILE A 105 5.931 -5.250 0.773 1.00 31.02 H new ATOM 0 HG12 ILE A 105 5.244 -4.445 -2.083 1.00 71.41 H new ATOM 0 HG13 ILE A 105 6.443 -5.647 -1.646 1.00 71.41 H new ATOM 0 HG21 ILE A 105 3.615 -4.454 0.516 1.00 23.04 H new ATOM 0 HG22 ILE A 105 4.608 -3.293 1.429 1.00 23.04 H new ATOM 0 HG23 ILE A 105 4.211 -2.976 -0.277 1.00 23.04 H new ATOM 0 HD11 ILE A 105 4.350 -6.708 -2.335 1.00 2.42 H new ATOM 0 HD12 ILE A 105 4.685 -7.048 -0.620 1.00 2.42 H new ATOM 0 HD13 ILE A 105 3.468 -5.828 -1.064 1.00 2.42 H new ATOM 622 N ASP A 106 7.696 -3.483 2.226 1.00 65.24 N ATOM 623 CA ASP A 106 7.952 -2.913 3.545 1.00 1.11 C ATOM 624 C ASP A 106 8.952 -1.786 3.430 1.00 23.41 C ATOM 625 O ASP A 106 8.777 -0.711 4.019 1.00 32.45 O ATOM 626 CB ASP A 106 8.472 -3.979 4.514 1.00 33.05 C ATOM 627 CG ASP A 106 8.809 -3.404 5.876 1.00 31.11 C ATOM 628 OD1 ASP A 106 7.891 -3.249 6.717 1.00 51.03 O ATOM 629 OD2 ASP A 106 9.989 -3.109 6.133 1.00 1.12 O ATOM 0 H ASP A 106 8.010 -4.447 2.116 1.00 65.24 H new ATOM 0 HA ASP A 106 7.013 -2.526 3.940 1.00 1.11 H new ATOM 0 HB2 ASP A 106 7.721 -4.761 4.628 1.00 33.05 H new ATOM 0 HB3 ASP A 106 9.360 -4.449 4.091 1.00 33.05 H new ATOM 634 N ALA A 107 9.973 -2.019 2.624 1.00 34.23 N ATOM 635 CA ALA A 107 11.018 -1.047 2.379 1.00 2.41 C ATOM 636 C ALA A 107 10.439 0.195 1.715 1.00 14.01 C ATOM 637 O ALA A 107 10.822 1.315 2.037 1.00 54.23 O ATOM 638 CB ALA A 107 12.093 -1.662 1.514 1.00 24.22 C ATOM 0 H ALA A 107 10.099 -2.896 2.118 1.00 34.23 H new ATOM 0 HA ALA A 107 11.460 -0.749 3.330 1.00 2.41 H new ATOM 0 HB1 ALA A 107 12.878 -0.928 1.332 1.00 24.22 H new ATOM 0 HB2 ALA A 107 12.517 -2.528 2.022 1.00 24.22 H new ATOM 0 HB3 ALA A 107 11.661 -1.975 0.563 1.00 24.22 H new ATOM 644 N TYR A 108 9.515 -0.026 0.798 1.00 12.44 N ATOM 645 CA TYR A 108 8.793 1.026 0.109 1.00 35.02 C ATOM 646 C TYR A 108 8.043 1.872 1.107 1.00 24.12 C ATOM 647 O TYR A 108 8.256 3.075 1.190 1.00 21.14 O ATOM 648 CB TYR A 108 7.812 0.410 -0.905 1.00 70.11 C ATOM 649 CG TYR A 108 6.902 1.397 -1.616 1.00 0.13 C ATOM 650 CD1 TYR A 108 7.350 2.117 -2.698 1.00 72.14 C ATOM 651 CD2 TYR A 108 5.582 1.584 -1.208 1.00 22.53 C ATOM 652 CE1 TYR A 108 6.528 3.002 -3.362 1.00 2.21 C ATOM 653 CE2 TYR A 108 4.749 2.468 -1.864 1.00 74.22 C ATOM 654 CZ TYR A 108 5.229 3.174 -2.944 1.00 64.34 C ATOM 655 OH TYR A 108 4.407 4.054 -3.612 1.00 13.12 O ATOM 0 H TYR A 108 9.240 -0.964 0.505 1.00 12.44 H new ATOM 0 HA TYR A 108 9.504 1.656 -0.425 1.00 35.02 H new ATOM 0 HB2 TYR A 108 8.386 -0.134 -1.655 1.00 70.11 H new ATOM 0 HB3 TYR A 108 7.192 -0.321 -0.386 1.00 70.11 H new ATOM 0 HD1 TYR A 108 8.368 1.986 -3.035 1.00 72.14 H new ATOM 0 HD2 TYR A 108 5.204 1.027 -0.363 1.00 22.53 H new ATOM 0 HE1 TYR A 108 6.903 3.559 -4.208 1.00 2.21 H new ATOM 0 HE2 TYR A 108 3.730 2.604 -1.533 1.00 74.22 H new ATOM 0 HH TYR A 108 3.522 4.058 -3.192 1.00 13.12 H new ATOM 665 N HIS A 109 7.207 1.232 1.906 1.00 33.11 N ATOM 666 CA HIS A 109 6.399 1.943 2.877 1.00 65.42 C ATOM 667 C HIS A 109 7.225 2.518 4.029 1.00 52.43 C ATOM 668 O HIS A 109 6.732 3.329 4.812 1.00 15.55 O ATOM 669 CB HIS A 109 5.220 1.103 3.387 1.00 71.03 C ATOM 670 CG HIS A 109 4.160 0.868 2.344 1.00 41.23 C ATOM 671 ND1 HIS A 109 3.214 1.811 1.984 1.00 45.13 N ATOM 672 CD2 HIS A 109 3.916 -0.217 1.568 1.00 42.33 C ATOM 673 CE1 HIS A 109 2.447 1.283 1.027 1.00 61.21 C ATOM 674 NE2 HIS A 109 2.830 0.049 0.733 1.00 2.15 N ATOM 0 H HIS A 109 7.071 0.221 1.900 1.00 33.11 H new ATOM 0 HA HIS A 109 5.976 2.794 2.343 1.00 65.42 H new ATOM 0 HB2 HIS A 109 5.593 0.141 3.738 1.00 71.03 H new ATOM 0 HB3 HIS A 109 4.771 1.603 4.245 1.00 71.03 H new ATOM 0 HD2 HIS A 109 4.474 -1.141 1.592 1.00 42.33 H new ATOM 0 HE1 HIS A 109 1.622 1.795 0.554 1.00 61.21 H new ATOM 0 HE2 HIS A 109 2.417 -0.576 0.041 1.00 2.15 H new ATOM 682 N ALA A 110 8.459 2.075 4.157 1.00 74.53 N ATOM 683 CA ALA A 110 9.368 2.644 5.138 1.00 64.40 C ATOM 684 C ALA A 110 10.103 3.852 4.557 1.00 32.34 C ATOM 685 O ALA A 110 10.408 4.804 5.269 1.00 2.31 O ATOM 686 CB ALA A 110 10.367 1.600 5.620 1.00 21.11 C ATOM 0 H ALA A 110 8.858 1.323 3.595 1.00 74.53 H new ATOM 0 HA ALA A 110 8.777 2.975 5.992 1.00 64.40 H new ATOM 0 HB1 ALA A 110 11.037 2.049 6.353 1.00 21.11 H new ATOM 0 HB2 ALA A 110 9.832 0.769 6.078 1.00 21.11 H new ATOM 0 HB3 ALA A 110 10.948 1.235 4.773 1.00 21.11 H new ATOM 692 N ALA A 111 10.375 3.820 3.272 1.00 12.33 N ATOM 693 CA ALA A 111 11.112 4.894 2.625 1.00 44.42 C ATOM 694 C ALA A 111 10.220 6.059 2.246 1.00 51.14 C ATOM 695 O ALA A 111 10.565 7.213 2.494 1.00 15.00 O ATOM 696 CB ALA A 111 11.852 4.383 1.410 1.00 0.32 C ATOM 0 H ALA A 111 10.098 3.062 2.649 1.00 12.33 H new ATOM 0 HA ALA A 111 11.836 5.262 3.353 1.00 44.42 H new ATOM 0 HB1 ALA A 111 12.396 5.204 0.943 1.00 0.32 H new ATOM 0 HB2 ALA A 111 12.556 3.607 1.712 1.00 0.32 H new ATOM 0 HB3 ALA A 111 11.139 3.968 0.697 1.00 0.32 H new ATOM 702 N THR A 112 9.085 5.777 1.654 1.00 11.54 N ATOM 703 CA THR A 112 8.222 6.831 1.234 1.00 70.22 C ATOM 704 C THR A 112 7.115 7.077 2.263 1.00 3.53 C ATOM 705 O THR A 112 7.148 8.136 2.921 1.00 31.21 O ATOM 706 CB THR A 112 7.693 6.665 -0.244 1.00 60.45 C ATOM 707 OG1 THR A 112 6.951 7.833 -0.663 1.00 53.41 O ATOM 708 CG2 THR A 112 6.829 5.424 -0.423 1.00 70.23 C ATOM 709 OXT THR A 112 6.237 6.205 2.475 1.00 37.70 O ATOM 0 H THR A 112 8.748 4.834 1.458 1.00 11.54 H new ATOM 0 HA THR A 112 8.823 7.739 1.194 1.00 70.22 H new ATOM 0 HB THR A 112 8.577 6.549 -0.871 1.00 60.45 H new ATOM 0 HG1 THR A 112 6.635 7.707 -1.582 1.00 53.41 H new ATOM 0 HG21 THR A 112 6.493 5.361 -1.458 1.00 70.23 H new ATOM 0 HG22 THR A 112 7.411 4.536 -0.175 1.00 70.23 H new ATOM 0 HG23 THR A 112 5.963 5.485 0.236 1.00 70.23 H new