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= 0.874 K(o=0.87,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.0036) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.225 X(o=-0.23,f=-0.0027) USER MOD Single : A 112 THR OG1 : rot 146:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.239 -1.383 -8.555 1.00 53.25 N ATOM 225 CA ALA A 81 3.079 -1.100 -9.708 1.00 62.42 C ATOM 226 C ALA A 81 4.113 -0.050 -9.341 1.00 24.04 C ATOM 227 O ALA A 81 5.286 -0.183 -9.667 1.00 33.41 O ATOM 228 CB ALA A 81 2.242 -0.641 -10.891 1.00 34.10 C ATOM 0 HA ALA A 81 3.592 -2.016 -10.002 1.00 62.42 H new ATOM 0 HB1 ALA A 81 2.894 -0.436 -11.740 1.00 34.10 H new ATOM 0 HB2 ALA A 81 1.532 -1.423 -11.159 1.00 34.10 H new ATOM 0 HB3 ALA A 81 1.699 0.266 -10.623 1.00 34.10 H new ATOM 234 N ALA A 82 3.670 0.964 -8.605 1.00 2.21 N ATOM 235 CA ALA A 82 4.556 2.020 -8.123 1.00 41.24 C ATOM 236 C ALA A 82 5.650 1.455 -7.199 1.00 34.14 C ATOM 237 O ALA A 82 6.786 1.912 -7.229 1.00 14.04 O ATOM 238 CB ALA A 82 3.761 3.101 -7.416 1.00 12.21 C ATOM 0 H ALA A 82 2.695 1.078 -8.327 1.00 2.21 H new ATOM 0 HA ALA A 82 5.050 2.463 -8.988 1.00 41.24 H new ATOM 0 HB1 ALA A 82 4.438 3.879 -7.064 1.00 12.21 H new ATOM 0 HB2 ALA A 82 3.040 3.534 -8.109 1.00 12.21 H new ATOM 0 HB3 ALA A 82 3.233 2.668 -6.566 1.00 12.21 H new ATOM 244 N ILE A 83 5.295 0.454 -6.386 1.00 35.05 N ATOM 245 CA ILE A 83 6.262 -0.218 -5.506 1.00 74.52 C ATOM 246 C ILE A 83 7.323 -0.926 -6.348 1.00 71.21 C ATOM 247 O ILE A 83 8.513 -0.830 -6.071 1.00 21.41 O ATOM 248 CB ILE A 83 5.583 -1.267 -4.561 1.00 55.43 C ATOM 249 CG1 ILE A 83 4.531 -0.606 -3.665 1.00 34.15 C ATOM 250 CG2 ILE A 83 6.630 -1.984 -3.705 1.00 51.21 C ATOM 251 CD1 ILE A 83 3.780 -1.570 -2.760 1.00 72.43 C ATOM 0 H ILE A 83 4.345 0.090 -6.318 1.00 35.05 H new ATOM 0 HA ILE A 83 6.715 0.553 -4.883 1.00 74.52 H new ATOM 0 HB ILE A 83 5.082 -2.003 -5.190 1.00 55.43 H new ATOM 0 HG12 ILE A 83 5.020 0.147 -3.047 1.00 34.15 H new ATOM 0 HG13 ILE A 83 3.811 -0.083 -4.295 1.00 34.15 H new ATOM 0 HG21 ILE A 83 6.136 -2.708 -3.057 1.00 51.21 H new ATOM 0 HG22 ILE A 83 7.338 -2.501 -4.353 1.00 51.21 H new ATOM 0 HG23 ILE A 83 7.163 -1.255 -3.095 1.00 51.21 H new ATOM 0 HD11 ILE A 83 3.056 -1.018 -2.161 1.00 72.43 H new ATOM 0 HD12 ILE A 83 3.259 -2.309 -3.368 1.00 72.43 H new ATOM 0 HD13 ILE A 83 4.486 -2.075 -2.101 1.00 72.43 H new ATOM 263 N ARG A 84 6.870 -1.613 -7.388 1.00 40.32 N ATOM 264 CA ARG A 84 7.754 -2.353 -8.292 1.00 61.54 C ATOM 265 C ARG A 84 8.705 -1.399 -8.997 1.00 51.44 C ATOM 266 O ARG A 84 9.919 -1.655 -9.097 1.00 12.10 O ATOM 267 CB ARG A 84 6.915 -3.113 -9.300 1.00 54.43 C ATOM 268 CG ARG A 84 5.971 -4.059 -8.618 1.00 24.10 C ATOM 269 CD ARG A 84 4.919 -4.613 -9.534 1.00 20.24 C ATOM 270 NE ARG A 84 5.351 -5.777 -10.303 1.00 31.24 N ATOM 271 CZ ARG A 84 4.754 -6.165 -11.423 1.00 2.10 C ATOM 272 NH1 ARG A 84 4.082 -5.285 -12.161 1.00 22.40 N ATOM 273 NH2 ARG A 84 4.892 -7.405 -11.844 1.00 75.25 N ATOM 0 H ARG A 84 5.882 -1.676 -7.632 1.00 40.32 H new ATOM 0 HA ARG A 84 8.351 -3.062 -7.718 1.00 61.54 H new ATOM 0 HB2 ARG A 84 6.350 -2.409 -9.911 1.00 54.43 H new ATOM 0 HB3 ARG A 84 7.567 -3.669 -9.974 1.00 54.43 H new ATOM 0 HG2 ARG A 84 6.541 -4.884 -8.190 1.00 24.10 H new ATOM 0 HG3 ARG A 84 5.486 -3.543 -7.790 1.00 24.10 H new ATOM 0 HD2 ARG A 84 4.045 -4.886 -8.943 1.00 20.24 H new ATOM 0 HD3 ARG A 84 4.605 -3.830 -10.225 1.00 20.24 H new ATOM 0 HE ARG A 84 6.148 -6.316 -9.964 1.00 31.24 H new ATOM 0 HH11 ARG A 84 4.025 -4.310 -11.866 1.00 22.40 H new ATOM 0 HH12 ARG A 84 3.624 -5.585 -13.021 1.00 22.40 H new ATOM 0 HH21 ARG A 84 5.457 -8.065 -11.310 1.00 75.25 H new ATOM 0 HH22 ARG A 84 4.434 -7.705 -12.704 1.00 75.25 H new ATOM 287 N GLU A 85 8.148 -0.287 -9.457 1.00 4.20 N ATOM 288 CA GLU A 85 8.916 0.770 -10.078 1.00 53.55 C ATOM 289 C GLU A 85 9.961 1.305 -9.108 1.00 71.02 C ATOM 290 O GLU A 85 11.140 1.371 -9.438 1.00 62.34 O ATOM 291 CB GLU A 85 8.001 1.909 -10.543 1.00 10.51 C ATOM 292 CG GLU A 85 7.076 1.547 -11.696 1.00 64.23 C ATOM 293 CD GLU A 85 7.844 1.153 -12.927 1.00 24.15 C ATOM 294 OE1 GLU A 85 7.706 0.011 -13.401 1.00 23.53 O ATOM 295 OE2 GLU A 85 8.647 1.985 -13.425 1.00 70.44 O ATOM 0 H GLU A 85 7.147 -0.097 -9.407 1.00 4.20 H new ATOM 0 HA GLU A 85 9.421 0.354 -10.950 1.00 53.55 H new ATOM 0 HB2 GLU A 85 7.396 2.239 -9.699 1.00 10.51 H new ATOM 0 HB3 GLU A 85 8.619 2.755 -10.842 1.00 10.51 H new ATOM 0 HG2 GLU A 85 6.425 0.726 -11.396 1.00 64.23 H new ATOM 0 HG3 GLU A 85 6.432 2.396 -11.926 1.00 64.23 H new ATOM 302 N TRP A 86 9.523 1.622 -7.889 1.00 44.31 N ATOM 303 CA TRP A 86 10.372 2.151 -6.845 1.00 30.54 C ATOM 304 C TRP A 86 11.512 1.180 -6.573 1.00 54.44 C ATOM 305 O TRP A 86 12.677 1.587 -6.439 1.00 65.34 O ATOM 306 CB TRP A 86 9.522 2.383 -5.569 1.00 1.55 C ATOM 307 CG TRP A 86 10.301 2.782 -4.353 1.00 43.13 C ATOM 308 CD1 TRP A 86 10.548 4.041 -3.904 1.00 75.51 C ATOM 309 CD2 TRP A 86 10.926 1.896 -3.424 1.00 2.14 C ATOM 310 NE1 TRP A 86 11.319 3.991 -2.774 1.00 30.01 N ATOM 311 CE2 TRP A 86 11.564 2.679 -2.460 1.00 62.43 C ATOM 312 CE3 TRP A 86 11.014 0.508 -3.336 1.00 73.03 C ATOM 313 CZ2 TRP A 86 12.280 2.125 -1.415 1.00 14.34 C ATOM 314 CZ3 TRP A 86 11.727 -0.043 -2.300 1.00 72.14 C ATOM 315 CH2 TRP A 86 12.355 0.765 -1.354 1.00 64.15 C ATOM 0 H TRP A 86 8.550 1.513 -7.604 1.00 44.31 H new ATOM 0 HA TRP A 86 10.802 3.103 -7.156 1.00 30.54 H new ATOM 0 HB2 TRP A 86 8.783 3.156 -5.779 1.00 1.55 H new ATOM 0 HB3 TRP A 86 8.972 1.469 -5.346 1.00 1.55 H new ATOM 0 HD1 TRP A 86 10.189 4.947 -4.370 1.00 75.51 H new ATOM 0 HE1 TRP A 86 11.656 4.799 -2.251 1.00 30.01 H new ATOM 0 HE3 TRP A 86 10.531 -0.122 -4.068 1.00 73.03 H new ATOM 0 HZ2 TRP A 86 12.762 2.746 -0.675 1.00 14.34 H new ATOM 0 HZ3 TRP A 86 11.802 -1.117 -2.217 1.00 72.14 H new ATOM 0 HH2 TRP A 86 12.914 0.303 -0.554 1.00 64.15 H new ATOM 326 N ALA A 87 11.164 -0.095 -6.521 1.00 13.31 N ATOM 327 CA ALA A 87 12.099 -1.168 -6.289 1.00 33.33 C ATOM 328 C ALA A 87 13.198 -1.144 -7.314 1.00 61.15 C ATOM 329 O ALA A 87 14.369 -1.057 -6.967 1.00 72.13 O ATOM 330 CB ALA A 87 11.381 -2.491 -6.328 1.00 73.12 C ATOM 0 H ALA A 87 10.202 -0.413 -6.642 1.00 13.31 H new ATOM 0 HA ALA A 87 12.546 -1.034 -5.304 1.00 33.33 H new ATOM 0 HB1 ALA A 87 12.093 -3.297 -6.152 1.00 73.12 H new ATOM 0 HB2 ALA A 87 10.613 -2.511 -5.555 1.00 73.12 H new ATOM 0 HB3 ALA A 87 10.917 -2.624 -7.305 1.00 73.12 H new ATOM 336 N ARG A 88 12.814 -1.151 -8.570 1.00 52.24 N ATOM 337 CA ARG A 88 13.763 -1.122 -9.679 1.00 64.42 C ATOM 338 C ARG A 88 14.632 0.127 -9.648 1.00 32.20 C ATOM 339 O ARG A 88 15.831 0.064 -9.896 1.00 73.45 O ATOM 340 CB ARG A 88 13.035 -1.252 -11.018 1.00 61.40 C ATOM 341 CG ARG A 88 12.599 -2.671 -11.358 1.00 74.41 C ATOM 342 CD ARG A 88 13.813 -3.539 -11.658 1.00 62.42 C ATOM 343 NE ARG A 88 13.462 -4.919 -12.000 1.00 40.42 N ATOM 344 CZ ARG A 88 13.814 -5.536 -13.136 1.00 12.41 C ATOM 345 NH1 ARG A 88 14.210 -4.825 -14.193 1.00 1.23 N ATOM 346 NH2 ARG A 88 13.717 -6.859 -13.228 1.00 21.21 N ATOM 0 H ARG A 88 11.837 -1.177 -8.860 1.00 52.24 H new ATOM 0 HA ARG A 88 14.427 -1.979 -9.565 1.00 64.42 H new ATOM 0 HB2 ARG A 88 12.156 -0.608 -11.005 1.00 61.40 H new ATOM 0 HB3 ARG A 88 13.687 -0.885 -11.810 1.00 61.40 H new ATOM 0 HG2 ARG A 88 12.037 -3.095 -10.526 1.00 74.41 H new ATOM 0 HG3 ARG A 88 11.932 -2.657 -12.220 1.00 74.41 H new ATOM 0 HD2 ARG A 88 14.373 -3.098 -12.483 1.00 62.42 H new ATOM 0 HD3 ARG A 88 14.473 -3.543 -10.791 1.00 62.42 H new ATOM 0 HE ARG A 88 12.910 -5.448 -11.325 1.00 40.42 H new ATOM 0 HH11 ARG A 88 14.246 -3.807 -14.139 1.00 1.23 H new ATOM 0 HH12 ARG A 88 14.477 -5.299 -15.056 1.00 1.23 H new ATOM 0 HH21 ARG A 88 13.375 -7.402 -12.435 1.00 21.21 H new ATOM 0 HH22 ARG A 88 13.984 -7.331 -14.092 1.00 21.21 H new ATOM 360 N ARG A 89 14.034 1.240 -9.279 1.00 31.25 N ATOM 361 CA ARG A 89 14.741 2.510 -9.222 1.00 4.11 C ATOM 362 C ARG A 89 15.730 2.566 -8.059 1.00 32.42 C ATOM 363 O ARG A 89 16.744 3.243 -8.129 1.00 52.34 O ATOM 364 CB ARG A 89 13.737 3.634 -9.179 1.00 24.13 C ATOM 365 CG ARG A 89 12.873 3.565 -10.407 1.00 70.45 C ATOM 366 CD ARG A 89 11.836 4.608 -10.449 1.00 61.41 C ATOM 367 NE ARG A 89 10.818 4.247 -11.448 1.00 3.02 N ATOM 368 CZ ARG A 89 9.991 5.085 -12.079 1.00 15.42 C ATOM 369 NH1 ARG A 89 10.035 6.392 -11.835 1.00 44.11 N ATOM 370 NH2 ARG A 89 9.100 4.593 -12.942 1.00 40.15 N ATOM 0 H ARG A 89 13.051 1.295 -9.011 1.00 31.25 H new ATOM 0 HA ARG A 89 15.346 2.619 -10.122 1.00 4.11 H new ATOM 0 HB2 ARG A 89 13.123 3.556 -8.282 1.00 24.13 H new ATOM 0 HB3 ARG A 89 14.249 4.595 -9.133 1.00 24.13 H new ATOM 0 HG2 ARG A 89 13.504 3.654 -11.292 1.00 70.45 H new ATOM 0 HG3 ARG A 89 12.396 2.586 -10.452 1.00 70.45 H new ATOM 0 HD2 ARG A 89 11.375 4.717 -9.467 1.00 61.41 H new ATOM 0 HD3 ARG A 89 12.283 5.570 -10.700 1.00 61.41 H new ATOM 0 HE ARG A 89 10.735 3.258 -11.682 1.00 3.02 H new ATOM 0 HH11 ARG A 89 10.705 6.763 -11.161 1.00 44.11 H new ATOM 0 HH12 ARG A 89 9.399 7.023 -12.322 1.00 44.11 H new ATOM 0 HH21 ARG A 89 9.056 3.588 -13.113 1.00 40.15 H new ATOM 0 HH22 ARG A 89 8.462 5.222 -13.431 1.00 40.15 H new ATOM 384 N ASN A 90 15.439 1.820 -7.012 1.00 73.21 N ATOM 385 CA ASN A 90 16.317 1.747 -5.832 1.00 3.25 C ATOM 386 C ASN A 90 17.286 0.584 -5.898 1.00 71.31 C ATOM 387 O ASN A 90 18.254 0.520 -5.128 1.00 61.42 O ATOM 388 CB ASN A 90 15.504 1.686 -4.546 1.00 20.20 C ATOM 389 CG ASN A 90 15.017 3.040 -4.104 1.00 12.25 C ATOM 390 OD1 ASN A 90 15.679 3.732 -3.321 1.00 23.05 O ATOM 391 ND2 ASN A 90 13.887 3.440 -4.591 1.00 21.53 N ATOM 0 H ASN A 90 14.598 1.247 -6.942 1.00 73.21 H new ATOM 0 HA ASN A 90 16.909 2.662 -5.832 1.00 3.25 H new ATOM 0 HB2 ASN A 90 14.649 1.026 -4.692 1.00 20.20 H new ATOM 0 HB3 ASN A 90 16.113 1.247 -3.756 1.00 20.20 H new ATOM 0 HD21 ASN A 90 13.515 4.353 -4.332 1.00 21.53 H new ATOM 0 HD22 ASN A 90 13.369 2.842 -5.234 1.00 21.53 H new ATOM 398 N GLY A 91 17.027 -0.345 -6.783 1.00 35.31 N ATOM 399 CA GLY A 91 17.928 -1.457 -6.966 1.00 54.23 C ATOM 400 C GLY A 91 17.469 -2.716 -6.269 1.00 5.01 C ATOM 401 O GLY A 91 18.278 -3.591 -5.957 1.00 2.42 O ATOM 0 H GLY A 91 16.204 -0.355 -7.386 1.00 35.31 H new ATOM 0 HA2 GLY A 91 18.035 -1.658 -8.032 1.00 54.23 H new ATOM 0 HA3 GLY A 91 18.915 -1.182 -6.593 1.00 54.23 H new ATOM 405 N HIS A 92 16.192 -2.812 -6.013 1.00 23.12 N ATOM 406 CA HIS A 92 15.625 -3.991 -5.430 1.00 62.35 C ATOM 407 C HIS A 92 15.180 -4.883 -6.555 1.00 10.23 C ATOM 408 O HIS A 92 14.489 -4.425 -7.480 1.00 2.23 O ATOM 409 CB HIS A 92 14.440 -3.664 -4.511 1.00 72.43 C ATOM 410 CG HIS A 92 14.779 -2.868 -3.285 1.00 5.25 C ATOM 411 ND1 HIS A 92 14.930 -3.405 -2.024 1.00 24.34 N ATOM 412 CD2 HIS A 92 14.973 -1.543 -3.147 1.00 33.31 C ATOM 413 CE1 HIS A 92 15.205 -2.411 -1.179 1.00 61.02 C ATOM 414 NE2 HIS A 92 15.246 -1.250 -1.813 1.00 14.02 N ATOM 0 H HIS A 92 15.517 -2.072 -6.204 1.00 23.12 H new ATOM 0 HA HIS A 92 16.374 -4.484 -4.810 1.00 62.35 H new ATOM 0 HB2 HIS A 92 13.696 -3.114 -5.087 1.00 72.43 H new ATOM 0 HB3 HIS A 92 13.974 -4.599 -4.200 1.00 72.43 H new ATOM 0 HD2 HIS A 92 14.924 -0.819 -3.947 1.00 33.31 H new ATOM 0 HE1 HIS A 92 15.372 -2.536 -0.119 1.00 61.02 H new ATOM 0 HE2 HIS A 92 15.437 -0.333 -1.409 1.00 14.02 H new ATOM 532 N ILE A 100 5.580 -8.726 -5.867 1.00 1.44 N ATOM 533 CA ILE A 100 6.408 -7.923 -4.978 1.00 72.23 C ATOM 534 C ILE A 100 6.682 -8.651 -3.672 1.00 40.15 C ATOM 535 O ILE A 100 5.747 -9.135 -3.027 1.00 11.30 O ATOM 536 CB ILE A 100 5.716 -6.606 -4.605 1.00 61.12 C ATOM 537 CG1 ILE A 100 5.111 -5.953 -5.823 1.00 20.51 C ATOM 538 CG2 ILE A 100 6.730 -5.656 -3.966 1.00 74.50 C ATOM 539 CD1 ILE A 100 4.339 -4.714 -5.491 1.00 60.44 C ATOM 0 HA ILE A 100 7.334 -7.734 -5.521 1.00 72.23 H new ATOM 0 HB ILE A 100 4.917 -6.825 -3.896 1.00 61.12 H new ATOM 0 HG12 ILE A 100 5.904 -5.704 -6.528 1.00 20.51 H new ATOM 0 HG13 ILE A 100 4.452 -6.664 -6.322 1.00 20.51 H new ATOM 0 HG21 ILE A 100 6.236 -4.721 -3.702 1.00 74.50 H new ATOM 0 HG22 ILE A 100 7.143 -6.115 -3.068 1.00 74.50 H new ATOM 0 HG23 ILE A 100 7.535 -5.454 -4.673 1.00 74.50 H new ATOM 0 HD11 ILE A 100 3.926 -4.287 -6.405 1.00 60.44 H new ATOM 0 HD12 ILE A 100 3.527 -4.963 -4.808 1.00 60.44 H new ATOM 0 HD13 ILE A 100 5.001 -3.989 -5.018 1.00 60.44 H new ATOM 551 N PRO A 101 7.947 -8.749 -3.266 1.00 73.02 N ATOM 552 CA PRO A 101 8.304 -9.288 -1.971 1.00 23.23 C ATOM 553 C PRO A 101 7.974 -8.283 -0.857 1.00 42.55 C ATOM 554 O PRO A 101 8.187 -7.050 -1.012 1.00 2.50 O ATOM 555 CB PRO A 101 9.825 -9.510 -2.052 1.00 54.30 C ATOM 556 CG PRO A 101 10.203 -9.241 -3.468 1.00 1.22 C ATOM 557 CD PRO A 101 9.127 -8.378 -4.046 1.00 70.55 C ATOM 0 HA PRO A 101 7.758 -10.203 -1.741 1.00 23.23 H new ATOM 0 HB2 PRO A 101 10.354 -8.841 -1.373 1.00 54.30 H new ATOM 0 HB3 PRO A 101 10.087 -10.528 -1.765 1.00 54.30 H new ATOM 0 HG2 PRO A 101 11.170 -8.741 -3.522 1.00 1.22 H new ATOM 0 HG3 PRO A 101 10.294 -10.172 -4.027 1.00 1.22 H new ATOM 0 HD2 PRO A 101 9.361 -7.319 -3.943 1.00 70.55 H new ATOM 0 HD3 PRO A 101 8.984 -8.571 -5.109 1.00 70.55 H new ATOM 565 N ALA A 102 7.492 -8.800 0.260 1.00 4.00 N ATOM 566 CA ALA A 102 7.090 -8.001 1.412 1.00 62.13 C ATOM 567 C ALA A 102 8.228 -7.131 1.919 1.00 22.44 C ATOM 568 O ALA A 102 7.988 -6.056 2.433 1.00 50.22 O ATOM 569 CB ALA A 102 6.562 -8.890 2.518 1.00 15.33 C ATOM 0 H ALA A 102 7.366 -9.803 0.397 1.00 4.00 H new ATOM 0 HA ALA A 102 6.290 -7.335 1.087 1.00 62.13 H new ATOM 0 HB1 ALA A 102 6.267 -8.276 3.369 1.00 15.33 H new ATOM 0 HB2 ALA A 102 5.698 -9.447 2.156 1.00 15.33 H new ATOM 0 HB3 ALA A 102 7.340 -9.588 2.827 1.00 15.33 H new ATOM 575 N ASP A 103 9.465 -7.589 1.737 1.00 63.50 N ATOM 576 CA ASP A 103 10.644 -6.794 2.110 1.00 52.24 C ATOM 577 C ASP A 103 10.686 -5.503 1.321 1.00 20.13 C ATOM 578 O ASP A 103 10.950 -4.438 1.864 1.00 1.01 O ATOM 579 CB ASP A 103 11.948 -7.561 1.878 1.00 43.05 C ATOM 580 CG ASP A 103 13.168 -6.703 2.177 1.00 74.34 C ATOM 581 OD1 ASP A 103 13.434 -6.440 3.356 1.00 32.43 O ATOM 582 OD2 ASP A 103 13.890 -6.294 1.231 1.00 33.30 O ATOM 0 H ASP A 103 9.681 -8.501 1.336 1.00 63.50 H new ATOM 0 HA ASP A 103 10.555 -6.577 3.174 1.00 52.24 H new ATOM 0 HB2 ASP A 103 11.965 -8.449 2.509 1.00 43.05 H new ATOM 0 HB3 ASP A 103 11.989 -7.904 0.844 1.00 43.05 H new ATOM 587 N VAL A 104 10.346 -5.596 0.052 1.00 11.00 N ATOM 588 CA VAL A 104 10.368 -4.447 -0.810 1.00 45.22 C ATOM 589 C VAL A 104 9.186 -3.558 -0.500 1.00 53.11 C ATOM 590 O VAL A 104 9.297 -2.351 -0.532 1.00 11.22 O ATOM 591 CB VAL A 104 10.393 -4.847 -2.304 1.00 14.52 C ATOM 592 CG1 VAL A 104 10.271 -3.624 -3.196 1.00 1.25 C ATOM 593 CG2 VAL A 104 11.690 -5.566 -2.612 1.00 42.21 C ATOM 0 H VAL A 104 10.051 -6.461 -0.400 1.00 11.00 H new ATOM 0 HA VAL A 104 11.288 -3.894 -0.621 1.00 45.22 H new ATOM 0 HB VAL A 104 9.546 -5.504 -2.499 1.00 14.52 H new ATOM 0 HG11 VAL A 104 10.291 -3.933 -4.241 1.00 1.25 H new ATOM 0 HG12 VAL A 104 9.331 -3.113 -2.987 1.00 1.25 H new ATOM 0 HG13 VAL A 104 11.103 -2.947 -3.001 1.00 1.25 H new ATOM 0 HG21 VAL A 104 11.708 -5.848 -3.665 1.00 42.21 H new ATOM 0 HG22 VAL A 104 12.531 -4.907 -2.398 1.00 42.21 H new ATOM 0 HG23 VAL A 104 11.765 -6.461 -1.995 1.00 42.21 H new ATOM 603 N ILE A 105 8.066 -4.172 -0.164 1.00 52.22 N ATOM 604 CA ILE A 105 6.880 -3.420 0.254 1.00 62.12 C ATOM 605 C ILE A 105 7.195 -2.638 1.549 1.00 61.55 C ATOM 606 O ILE A 105 6.837 -1.457 1.700 1.00 31.31 O ATOM 607 CB ILE A 105 5.676 -4.368 0.495 1.00 62.40 C ATOM 608 CG1 ILE A 105 5.363 -5.147 -0.789 1.00 10.34 C ATOM 609 CG2 ILE A 105 4.461 -3.576 0.956 1.00 2.44 C ATOM 610 CD1 ILE A 105 4.257 -6.177 -0.664 1.00 73.33 C ATOM 0 H ILE A 105 7.945 -5.185 -0.170 1.00 52.22 H new ATOM 0 HA ILE A 105 6.613 -2.725 -0.542 1.00 62.12 H new ATOM 0 HB ILE A 105 5.934 -5.079 1.280 1.00 62.40 H new ATOM 0 HG12 ILE A 105 5.090 -4.436 -1.569 1.00 10.34 H new ATOM 0 HG13 ILE A 105 6.271 -5.650 -1.120 1.00 10.34 H new ATOM 0 HG21 ILE A 105 3.625 -4.256 1.121 1.00 2.44 H new ATOM 0 HG22 ILE A 105 4.696 -3.058 1.886 1.00 2.44 H new ATOM 0 HG23 ILE A 105 4.191 -2.847 0.192 1.00 2.44 H new ATOM 0 HD11 ILE A 105 4.112 -6.673 -1.624 1.00 73.33 H new ATOM 0 HD12 ILE A 105 4.532 -6.916 0.089 1.00 73.33 H new ATOM 0 HD13 ILE A 105 3.332 -5.683 -0.367 1.00 73.33 H new ATOM 622 N ASP A 106 7.916 -3.295 2.436 1.00 72.40 N ATOM 623 CA ASP A 106 8.332 -2.731 3.710 1.00 43.51 C ATOM 624 C ASP A 106 9.258 -1.566 3.491 1.00 3.23 C ATOM 625 O ASP A 106 9.021 -0.466 4.007 1.00 75.23 O ATOM 626 CB ASP A 106 9.009 -3.806 4.567 1.00 3.21 C ATOM 627 CG ASP A 106 9.736 -3.256 5.769 1.00 0.12 C ATOM 628 OD1 ASP A 106 9.082 -2.772 6.716 1.00 5.03 O ATOM 629 OD2 ASP A 106 10.975 -3.349 5.809 1.00 24.33 O ATOM 0 H ASP A 106 8.236 -4.253 2.291 1.00 72.40 H new ATOM 0 HA ASP A 106 7.450 -2.371 4.239 1.00 43.51 H new ATOM 0 HB2 ASP A 106 8.255 -4.517 4.904 1.00 3.21 H new ATOM 0 HB3 ASP A 106 9.715 -4.359 3.948 1.00 3.21 H new ATOM 634 N ALA A 107 10.278 -1.803 2.696 1.00 44.40 N ATOM 635 CA ALA A 107 11.252 -0.797 2.333 1.00 43.25 C ATOM 636 C ALA A 107 10.568 0.368 1.617 1.00 3.31 C ATOM 637 O ALA A 107 10.839 1.545 1.905 1.00 2.45 O ATOM 638 CB ALA A 107 12.313 -1.423 1.456 1.00 44.33 C ATOM 0 H ALA A 107 10.457 -2.715 2.277 1.00 44.40 H new ATOM 0 HA ALA A 107 11.725 -0.405 3.233 1.00 43.25 H new ATOM 0 HB1 ALA A 107 13.049 -0.668 1.180 1.00 44.33 H new ATOM 0 HB2 ALA A 107 12.806 -2.229 2.000 1.00 44.33 H new ATOM 0 HB3 ALA A 107 11.850 -1.824 0.555 1.00 44.33 H new ATOM 644 N TYR A 108 9.660 0.031 0.701 1.00 32.24 N ATOM 645 CA TYR A 108 8.878 1.008 -0.027 1.00 22.04 C ATOM 646 C TYR A 108 8.181 1.930 0.922 1.00 61.13 C ATOM 647 O TYR A 108 8.363 3.110 0.848 1.00 61.30 O ATOM 648 CB TYR A 108 7.850 0.342 -0.953 1.00 42.34 C ATOM 649 CG TYR A 108 6.911 1.319 -1.643 1.00 52.44 C ATOM 650 CD1 TYR A 108 5.658 1.600 -1.112 1.00 13.34 C ATOM 651 CD2 TYR A 108 7.284 1.967 -2.805 1.00 40.44 C ATOM 652 CE1 TYR A 108 4.812 2.494 -1.719 1.00 1.43 C ATOM 653 CE2 TYR A 108 6.440 2.861 -3.424 1.00 24.45 C ATOM 654 CZ TYR A 108 5.205 3.122 -2.874 1.00 24.11 C ATOM 655 OH TYR A 108 4.367 4.021 -3.473 1.00 62.13 O ATOM 0 H TYR A 108 9.451 -0.935 0.448 1.00 32.24 H new ATOM 0 HA TYR A 108 9.569 1.579 -0.647 1.00 22.04 H new ATOM 0 HB2 TYR A 108 8.380 -0.234 -1.712 1.00 42.34 H new ATOM 0 HB3 TYR A 108 7.258 -0.365 -0.372 1.00 42.34 H new ATOM 0 HD1 TYR A 108 5.344 1.106 -0.205 1.00 13.34 H new ATOM 0 HD2 TYR A 108 8.255 1.769 -3.235 1.00 40.44 H new ATOM 0 HE1 TYR A 108 3.843 2.702 -1.290 1.00 1.43 H new ATOM 0 HE2 TYR A 108 6.745 3.354 -4.335 1.00 24.45 H new ATOM 0 HH TYR A 108 4.793 4.378 -4.280 1.00 62.13 H new ATOM 665 N HIS A 109 7.425 1.385 1.847 1.00 3.22 N ATOM 666 CA HIS A 109 6.696 2.222 2.775 1.00 30.24 C ATOM 667 C HIS A 109 7.601 2.917 3.786 1.00 35.20 C ATOM 668 O HIS A 109 7.246 3.963 4.339 1.00 12.32 O ATOM 669 CB HIS A 109 5.533 1.489 3.438 1.00 24.35 C ATOM 670 CG HIS A 109 4.371 1.305 2.516 1.00 21.24 C ATOM 671 ND1 HIS A 109 3.463 2.297 2.244 1.00 74.51 N ATOM 672 CD2 HIS A 109 3.993 0.241 1.766 1.00 41.42 C ATOM 673 CE1 HIS A 109 2.585 1.836 1.368 1.00 3.32 C ATOM 674 NE2 HIS A 109 2.853 0.584 1.038 1.00 30.15 N ATOM 0 H HIS A 109 7.299 0.381 1.977 1.00 3.22 H new ATOM 0 HA HIS A 109 6.254 3.017 2.174 1.00 30.24 H new ATOM 0 HB2 HIS A 109 5.874 0.514 3.787 1.00 24.35 H new ATOM 0 HB3 HIS A 109 5.210 2.047 4.317 1.00 24.35 H new ATOM 0 HD2 HIS A 109 4.493 -0.716 1.737 1.00 41.42 H new ATOM 0 HE1 HIS A 109 1.758 2.408 0.974 1.00 3.32 H new ATOM 0 HE2 HIS A 109 2.335 -0.007 0.388 1.00 30.15 H new ATOM 682 N ALA A 110 8.774 2.364 3.998 1.00 62.40 N ATOM 683 CA ALA A 110 9.745 2.962 4.886 1.00 23.03 C ATOM 684 C ALA A 110 10.461 4.136 4.205 1.00 34.31 C ATOM 685 O ALA A 110 10.986 5.024 4.878 1.00 51.35 O ATOM 686 CB ALA A 110 10.753 1.920 5.354 1.00 63.21 C ATOM 0 H ALA A 110 9.080 1.494 3.563 1.00 62.40 H new ATOM 0 HA ALA A 110 9.216 3.348 5.757 1.00 23.03 H new ATOM 0 HB1 ALA A 110 11.476 2.388 6.022 1.00 63.21 H new ATOM 0 HB2 ALA A 110 10.232 1.123 5.884 1.00 63.21 H new ATOM 0 HB3 ALA A 110 11.272 1.503 4.491 1.00 63.21 H new ATOM 692 N ALA A 111 10.467 4.156 2.880 1.00 43.41 N ATOM 693 CA ALA A 111 11.155 5.201 2.156 1.00 63.11 C ATOM 694 C ALA A 111 10.165 6.188 1.615 1.00 73.33 C ATOM 695 O ALA A 111 10.356 7.406 1.664 1.00 31.35 O ATOM 696 CB ALA A 111 11.900 4.580 0.997 1.00 42.22 C ATOM 0 H ALA A 111 10.005 3.462 2.292 1.00 43.41 H new ATOM 0 HA ALA A 111 11.845 5.711 2.828 1.00 63.11 H new ATOM 0 HB1 ALA A 111 12.424 5.358 0.442 1.00 42.22 H new ATOM 0 HB2 ALA A 111 12.622 3.856 1.375 1.00 42.22 H new ATOM 0 HB3 ALA A 111 11.193 4.078 0.337 1.00 42.22 H new ATOM 702 N THR A 112 9.123 5.647 1.127 1.00 53.54 N ATOM 703 CA THR A 112 8.129 6.324 0.436 1.00 24.35 C ATOM 704 C THR A 112 6.795 6.277 1.234 1.00 54.31 C ATOM 705 O THR A 112 6.599 7.142 2.117 1.00 50.54 O ATOM 706 CB THR A 112 8.027 5.646 -0.946 1.00 15.54 C ATOM 707 OG1 THR A 112 9.271 5.791 -1.638 1.00 53.44 O ATOM 708 CG2 THR A 112 6.940 6.212 -1.756 1.00 3.41 C ATOM 709 OXT THR A 112 5.961 5.389 1.015 1.00 38.03 O ATOM 0 H THR A 112 8.938 4.648 1.211 1.00 53.54 H new ATOM 0 HA THR A 112 8.358 7.382 0.308 1.00 24.35 H new ATOM 0 HB THR A 112 7.804 4.591 -0.787 1.00 15.54 H new ATOM 0 HG1 THR A 112 9.435 4.995 -2.185 1.00 53.44 H new ATOM 0 HG21 THR A 112 6.904 5.706 -2.721 1.00 3.41 H new ATOM 0 HG22 THR A 112 5.991 6.074 -1.238 1.00 3.41 H new ATOM 0 HG23 THR A 112 7.118 7.276 -1.911 1.00 3.41 H new