USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 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= 1.18 K(o=1.2,f=-0.013) USER MOD Single : A 92 HIS :FLIP no HD1:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc=-0.00818 X(o=-0.0082,f=-0.091) USER MOD Single : A 112 THR OG1 : rot 156:sc= 0.801 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.312 -0.705 -8.884 1.00 41.53 N ATOM 225 CA ALA A 81 3.216 -0.247 -9.920 1.00 10.22 C ATOM 226 C ALA A 81 4.251 0.717 -9.343 1.00 74.25 C ATOM 227 O ALA A 81 5.430 0.608 -9.650 1.00 44.33 O ATOM 228 CB ALA A 81 2.455 0.401 -11.060 1.00 75.12 C ATOM 0 HA ALA A 81 3.740 -1.116 -10.319 1.00 10.22 H new ATOM 0 HB1 ALA A 81 3.158 0.735 -11.823 1.00 75.12 H new ATOM 0 HB2 ALA A 81 1.765 -0.322 -11.494 1.00 75.12 H new ATOM 0 HB3 ALA A 81 1.894 1.257 -10.683 1.00 75.12 H new ATOM 234 N ALA A 82 3.803 1.615 -8.454 1.00 23.31 N ATOM 235 CA ALA A 82 4.683 2.599 -7.821 1.00 31.14 C ATOM 236 C ALA A 82 5.746 1.922 -6.981 1.00 43.11 C ATOM 237 O ALA A 82 6.902 2.329 -7.013 1.00 63.32 O ATOM 238 CB ALA A 82 3.894 3.592 -6.975 1.00 13.04 C ATOM 0 H ALA A 82 2.829 1.677 -8.158 1.00 23.31 H new ATOM 0 HA ALA A 82 5.175 3.152 -8.621 1.00 31.14 H new ATOM 0 HB1 ALA A 82 4.579 4.308 -6.520 1.00 13.04 H new ATOM 0 HB2 ALA A 82 3.182 4.123 -7.607 1.00 13.04 H new ATOM 0 HB3 ALA A 82 3.356 3.057 -6.192 1.00 13.04 H new ATOM 244 N ILE A 83 5.358 0.880 -6.242 1.00 74.23 N ATOM 245 CA ILE A 83 6.313 0.115 -5.437 1.00 32.25 C ATOM 246 C ILE A 83 7.367 -0.505 -6.355 1.00 2.43 C ATOM 247 O ILE A 83 8.562 -0.438 -6.082 1.00 44.03 O ATOM 248 CB ILE A 83 5.624 -1.014 -4.605 1.00 31.31 C ATOM 249 CG1 ILE A 83 4.551 -0.429 -3.677 1.00 22.23 C ATOM 250 CG2 ILE A 83 6.665 -1.780 -3.781 1.00 15.32 C ATOM 251 CD1 ILE A 83 3.787 -1.463 -2.869 1.00 43.30 C ATOM 0 H ILE A 83 4.395 0.548 -6.184 1.00 74.23 H new ATOM 0 HA ILE A 83 6.774 0.807 -4.732 1.00 32.25 H new ATOM 0 HB ILE A 83 5.144 -1.703 -5.300 1.00 31.31 H new ATOM 0 HG12 ILE A 83 5.025 0.272 -2.991 1.00 22.23 H new ATOM 0 HG13 ILE A 83 3.842 0.142 -4.276 1.00 22.23 H new ATOM 0 HG21 ILE A 83 6.170 -2.563 -3.207 1.00 15.32 H new ATOM 0 HG22 ILE A 83 7.399 -2.229 -4.450 1.00 15.32 H new ATOM 0 HG23 ILE A 83 7.167 -1.093 -3.100 1.00 15.32 H new ATOM 0 HD11 ILE A 83 3.050 -0.962 -2.241 1.00 43.30 H new ATOM 0 HD12 ILE A 83 3.280 -2.151 -3.545 1.00 43.30 H new ATOM 0 HD13 ILE A 83 4.482 -2.019 -2.239 1.00 43.30 H new ATOM 263 N ARG A 84 6.906 -1.056 -7.471 1.00 64.14 N ATOM 264 CA ARG A 84 7.786 -1.675 -8.453 1.00 1.41 C ATOM 265 C ARG A 84 8.739 -0.662 -9.078 1.00 12.24 C ATOM 266 O ARG A 84 9.930 -0.928 -9.234 1.00 65.31 O ATOM 267 CB ARG A 84 6.970 -2.357 -9.526 1.00 3.11 C ATOM 268 CG ARG A 84 6.226 -3.561 -9.018 1.00 75.32 C ATOM 269 CD ARG A 84 5.304 -4.122 -10.065 1.00 34.33 C ATOM 270 NE ARG A 84 6.010 -4.477 -11.300 1.00 33.13 N ATOM 271 CZ ARG A 84 5.511 -5.257 -12.271 1.00 13.14 C ATOM 272 NH1 ARG A 84 4.291 -5.786 -12.153 1.00 35.51 N ATOM 273 NH2 ARG A 84 6.228 -5.483 -13.365 1.00 70.12 N ATOM 0 H ARG A 84 5.917 -1.086 -7.720 1.00 64.14 H new ATOM 0 HA ARG A 84 8.391 -2.418 -7.933 1.00 1.41 H new ATOM 0 HB2 ARG A 84 6.258 -1.644 -9.942 1.00 3.11 H new ATOM 0 HB3 ARG A 84 7.629 -2.660 -10.339 1.00 3.11 H new ATOM 0 HG2 ARG A 84 6.938 -4.327 -8.711 1.00 75.32 H new ATOM 0 HG3 ARG A 84 5.650 -3.288 -8.134 1.00 75.32 H new ATOM 0 HD2 ARG A 84 4.804 -5.006 -9.669 1.00 34.33 H new ATOM 0 HD3 ARG A 84 4.528 -3.391 -10.291 1.00 34.33 H new ATOM 0 HE ARG A 84 6.950 -4.103 -11.431 1.00 33.13 H new ATOM 0 HH11 ARG A 84 3.732 -5.598 -11.321 1.00 35.51 H new ATOM 0 HH12 ARG A 84 3.918 -6.378 -12.895 1.00 35.51 H new ATOM 0 HH21 ARG A 84 7.153 -5.065 -13.464 1.00 70.12 H new ATOM 0 HH22 ARG A 84 5.854 -6.075 -14.107 1.00 70.12 H new ATOM 287 N GLU A 85 8.216 0.500 -9.412 1.00 53.35 N ATOM 288 CA GLU A 85 9.014 1.567 -9.997 1.00 72.32 C ATOM 289 C GLU A 85 10.035 2.082 -8.998 1.00 40.10 C ATOM 290 O GLU A 85 11.191 2.330 -9.351 1.00 60.41 O ATOM 291 CB GLU A 85 8.127 2.702 -10.471 1.00 51.23 C ATOM 292 CG GLU A 85 7.163 2.313 -11.569 1.00 32.32 C ATOM 293 CD GLU A 85 6.374 3.481 -12.066 1.00 12.54 C ATOM 294 OE1 GLU A 85 6.731 4.023 -13.132 1.00 12.42 O ATOM 295 OE2 GLU A 85 5.415 3.910 -11.389 1.00 71.34 O ATOM 0 H GLU A 85 7.231 0.734 -9.288 1.00 53.35 H new ATOM 0 HA GLU A 85 9.545 1.159 -10.857 1.00 72.32 H new ATOM 0 HB2 GLU A 85 7.560 3.085 -9.622 1.00 51.23 H new ATOM 0 HB3 GLU A 85 8.757 3.517 -10.827 1.00 51.23 H new ATOM 0 HG2 GLU A 85 7.717 1.872 -12.397 1.00 32.32 H new ATOM 0 HG3 GLU A 85 6.482 1.548 -11.198 1.00 32.32 H new ATOM 302 N TRP A 86 9.615 2.192 -7.744 1.00 25.21 N ATOM 303 CA TRP A 86 10.460 2.633 -6.669 1.00 52.53 C ATOM 304 C TRP A 86 11.591 1.631 -6.499 1.00 75.02 C ATOM 305 O TRP A 86 12.761 2.006 -6.356 1.00 63.41 O ATOM 306 CB TRP A 86 9.610 2.743 -5.394 1.00 60.14 C ATOM 307 CG TRP A 86 10.351 3.109 -4.153 1.00 70.42 C ATOM 308 CD1 TRP A 86 10.537 4.351 -3.641 1.00 72.23 C ATOM 309 CD2 TRP A 86 10.984 2.202 -3.254 1.00 41.25 C ATOM 310 NE1 TRP A 86 11.262 4.273 -2.483 1.00 31.11 N ATOM 311 CE2 TRP A 86 11.552 2.963 -2.225 1.00 35.51 C ATOM 312 CE3 TRP A 86 11.125 0.822 -3.235 1.00 10.05 C ATOM 313 CZ2 TRP A 86 12.260 2.385 -1.182 1.00 11.31 C ATOM 314 CZ3 TRP A 86 11.825 0.245 -2.201 1.00 50.04 C ATOM 315 CH2 TRP A 86 12.385 1.027 -1.188 1.00 34.21 C ATOM 0 H TRP A 86 8.663 1.972 -7.453 1.00 25.21 H new ATOM 0 HA TRP A 86 10.894 3.610 -6.880 1.00 52.53 H new ATOM 0 HB2 TRP A 86 8.830 3.486 -5.562 1.00 60.14 H new ATOM 0 HB3 TRP A 86 9.110 1.788 -5.229 1.00 60.14 H new ATOM 0 HD1 TRP A 86 10.168 5.265 -4.082 1.00 72.23 H new ATOM 0 HE1 TRP A 86 11.541 5.066 -1.905 1.00 31.11 H new ATOM 0 HE3 TRP A 86 10.694 0.213 -4.016 1.00 10.05 H new ATOM 0 HZ2 TRP A 86 12.695 2.986 -0.397 1.00 11.31 H new ATOM 0 HZ3 TRP A 86 11.943 -0.828 -2.172 1.00 50.04 H new ATOM 0 HH2 TRP A 86 12.930 0.544 -0.390 1.00 34.21 H new ATOM 326 N ALA A 87 11.230 0.359 -6.557 1.00 1.35 N ATOM 327 CA ALA A 87 12.171 -0.740 -6.474 1.00 42.13 C ATOM 328 C ALA A 87 13.213 -0.624 -7.563 1.00 34.24 C ATOM 329 O ALA A 87 14.407 -0.736 -7.301 1.00 32.13 O ATOM 330 CB ALA A 87 11.436 -2.054 -6.606 1.00 33.34 C ATOM 0 H ALA A 87 10.261 0.060 -6.665 1.00 1.35 H new ATOM 0 HA ALA A 87 12.671 -0.702 -5.506 1.00 42.13 H new ATOM 0 HB1 ALA A 87 12.148 -2.877 -6.543 1.00 33.34 H new ATOM 0 HB2 ALA A 87 10.705 -2.144 -5.803 1.00 33.34 H new ATOM 0 HB3 ALA A 87 10.924 -2.090 -7.568 1.00 33.34 H new ATOM 336 N ARG A 88 12.761 -0.355 -8.775 1.00 45.11 N ATOM 337 CA ARG A 88 13.656 -0.196 -9.913 1.00 35.12 C ATOM 338 C ARG A 88 14.641 0.955 -9.669 1.00 23.13 C ATOM 339 O ARG A 88 15.844 0.826 -9.912 1.00 50.44 O ATOM 340 CB ARG A 88 12.880 0.071 -11.207 1.00 1.33 C ATOM 341 CG ARG A 88 11.961 -1.045 -11.682 1.00 71.43 C ATOM 342 CD ARG A 88 12.727 -2.314 -11.980 1.00 63.31 C ATOM 343 NE ARG A 88 11.891 -3.308 -12.653 1.00 31.40 N ATOM 344 CZ ARG A 88 12.263 -4.565 -12.924 1.00 42.45 C ATOM 345 NH1 ARG A 88 13.405 -5.048 -12.448 1.00 52.43 N ATOM 346 NH2 ARG A 88 11.484 -5.333 -13.671 1.00 41.41 N ATOM 0 H ARG A 88 11.773 -0.241 -9.000 1.00 45.11 H new ATOM 0 HA ARG A 88 14.205 -1.131 -10.023 1.00 35.12 H new ATOM 0 HB2 ARG A 88 12.282 0.972 -11.068 1.00 1.33 H new ATOM 0 HB3 ARG A 88 13.598 0.284 -11.999 1.00 1.33 H new ATOM 0 HG2 ARG A 88 11.208 -1.245 -10.920 1.00 71.43 H new ATOM 0 HG3 ARG A 88 11.430 -0.722 -12.577 1.00 71.43 H new ATOM 0 HD2 ARG A 88 13.588 -2.080 -12.606 1.00 63.31 H new ATOM 0 HD3 ARG A 88 13.112 -2.733 -11.050 1.00 63.31 H new ATOM 0 HE ARG A 88 10.954 -3.022 -12.937 1.00 31.40 H new ATOM 0 HH11 ARG A 88 14.006 -4.460 -11.871 1.00 52.43 H new ATOM 0 HH12 ARG A 88 13.681 -6.007 -12.659 1.00 52.43 H new ATOM 0 HH21 ARG A 88 10.605 -4.966 -14.037 1.00 41.41 H new ATOM 0 HH22 ARG A 88 11.763 -6.292 -13.881 1.00 41.41 H new ATOM 360 N ARG A 89 14.118 2.062 -9.162 1.00 21.01 N ATOM 361 CA ARG A 89 14.913 3.260 -8.868 1.00 24.22 C ATOM 362 C ARG A 89 15.952 3.003 -7.800 1.00 51.24 C ATOM 363 O ARG A 89 17.078 3.496 -7.863 1.00 11.12 O ATOM 364 CB ARG A 89 14.016 4.369 -8.387 1.00 13.12 C ATOM 365 CG ARG A 89 13.035 4.822 -9.411 1.00 13.24 C ATOM 366 CD ARG A 89 12.281 5.990 -8.899 1.00 23.00 C ATOM 367 NE ARG A 89 11.260 6.437 -9.842 1.00 34.51 N ATOM 368 CZ ARG A 89 10.425 7.465 -9.651 1.00 74.13 C ATOM 369 NH1 ARG A 89 10.455 8.169 -8.515 1.00 42.15 N ATOM 370 NH2 ARG A 89 9.554 7.780 -10.588 1.00 1.05 N ATOM 0 H ARG A 89 13.127 2.162 -8.940 1.00 21.01 H new ATOM 0 HA ARG A 89 15.418 3.540 -9.793 1.00 24.22 H new ATOM 0 HB2 ARG A 89 13.477 4.032 -7.502 1.00 13.12 H new ATOM 0 HB3 ARG A 89 14.630 5.217 -8.083 1.00 13.12 H new ATOM 0 HG2 ARG A 89 13.553 5.087 -10.333 1.00 13.24 H new ATOM 0 HG3 ARG A 89 12.348 4.011 -9.654 1.00 13.24 H new ATOM 0 HD2 ARG A 89 11.810 5.730 -7.951 1.00 23.00 H new ATOM 0 HD3 ARG A 89 12.972 6.808 -8.698 1.00 23.00 H new ATOM 0 HE ARG A 89 11.176 5.923 -10.719 1.00 34.51 H new ATOM 0 HH11 ARG A 89 11.120 7.925 -7.781 1.00 42.15 H new ATOM 0 HH12 ARG A 89 9.813 8.950 -8.382 1.00 42.15 H new ATOM 0 HH21 ARG A 89 9.519 7.241 -11.453 1.00 1.05 H new ATOM 0 HH22 ARG A 89 8.915 8.563 -10.448 1.00 1.05 H new ATOM 384 N ASN A 90 15.568 2.225 -6.831 1.00 20.23 N ATOM 385 CA ASN A 90 16.410 1.951 -5.685 1.00 73.14 C ATOM 386 C ASN A 90 17.294 0.745 -5.884 1.00 15.44 C ATOM 387 O ASN A 90 18.169 0.488 -5.081 1.00 54.24 O ATOM 388 CB ASN A 90 15.571 1.824 -4.419 1.00 22.23 C ATOM 389 CG ASN A 90 15.064 3.157 -3.917 1.00 0.21 C ATOM 390 OD1 ASN A 90 15.704 3.806 -3.096 1.00 3.13 O ATOM 391 ND2 ASN A 90 13.932 3.577 -4.404 1.00 22.30 N ATOM 0 H ASN A 90 14.662 1.758 -6.805 1.00 20.23 H new ATOM 0 HA ASN A 90 17.080 2.803 -5.571 1.00 73.14 H new ATOM 0 HB2 ASN A 90 14.723 1.168 -4.615 1.00 22.23 H new ATOM 0 HB3 ASN A 90 16.167 1.350 -3.639 1.00 22.23 H new ATOM 0 HD21 ASN A 90 13.549 4.474 -4.104 1.00 22.30 H new ATOM 0 HD22 ASN A 90 13.428 3.009 -5.085 1.00 22.30 H new ATOM 398 N GLY A 91 17.047 -0.008 -6.928 1.00 61.52 N ATOM 399 CA GLY A 91 17.918 -1.124 -7.248 1.00 53.54 C ATOM 400 C GLY A 91 17.507 -2.395 -6.547 1.00 52.42 C ATOM 401 O GLY A 91 18.353 -3.207 -6.144 1.00 35.15 O ATOM 0 H GLY A 91 16.262 0.124 -7.566 1.00 61.52 H new ATOM 0 HA2 GLY A 91 17.912 -1.289 -8.325 1.00 53.54 H new ATOM 0 HA3 GLY A 91 18.942 -0.874 -6.970 1.00 53.54 H new ATOM 405 N HIS A 92 16.224 -2.562 -6.385 1.00 22.33 N ATOM 406 CA HIS A 92 15.666 -3.738 -5.777 1.00 60.34 C ATOM 407 C HIS A 92 15.259 -4.707 -6.840 1.00 24.32 C ATOM 408 O HIS A 92 14.747 -4.308 -7.895 1.00 25.04 O ATOM 409 CB HIS A 92 14.466 -3.397 -4.902 1.00 60.12 C ATOM 410 CG HIS A 92 14.810 -2.716 -3.616 1.00 45.02 C ATOM 411 ND1 HIS A 92 14.956 -1.407 -3.342 1.00 32.11 N flip ATOM 412 CD2 HIS A 92 15.044 -3.378 -2.428 1.00 20.14 C flip ATOM 413 CE1 HIS A 92 15.278 -1.247 -1.999 1.00 23.22 C flip ATOM 414 NE2 HIS A 92 15.319 -2.468 -1.497 1.00 34.13 N flip ATOM 0 H HIS A 92 15.527 -1.876 -6.675 1.00 22.33 H new ATOM 0 HA HIS A 92 16.429 -4.186 -5.140 1.00 60.34 H new ATOM 0 HB2 HIS A 92 13.790 -2.756 -5.468 1.00 60.12 H new ATOM 0 HB3 HIS A 92 13.923 -4.315 -4.678 1.00 60.12 H new ATOM 0 HD2 HIS A 92 15.010 -4.447 -2.280 1.00 20.14 H new ATOM 0 HE1 HIS A 92 15.457 -0.319 -1.476 1.00 23.22 H new ATOM 0 HE2 HIS A 92 15.533 -2.685 -0.524 1.00 34.13 H new ATOM 532 N ILE A 100 5.395 -8.598 -5.972 1.00 64.44 N ATOM 533 CA ILE A 100 6.347 -7.721 -5.371 1.00 64.40 C ATOM 534 C ILE A 100 6.788 -8.334 -4.052 1.00 11.13 C ATOM 535 O ILE A 100 5.940 -8.735 -3.249 1.00 45.21 O ATOM 536 CB ILE A 100 5.713 -6.343 -5.086 1.00 14.32 C ATOM 537 CG1 ILE A 100 5.057 -5.794 -6.352 1.00 72.12 C ATOM 538 CG2 ILE A 100 6.771 -5.367 -4.568 1.00 33.45 C ATOM 539 CD1 ILE A 100 4.324 -4.502 -6.136 1.00 25.32 C ATOM 0 HA ILE A 100 7.191 -7.587 -6.048 1.00 64.40 H new ATOM 0 HB ILE A 100 4.948 -6.462 -4.319 1.00 14.32 H new ATOM 0 HG12 ILE A 100 5.823 -5.645 -7.113 1.00 72.12 H new ATOM 0 HG13 ILE A 100 4.361 -6.537 -6.742 1.00 72.12 H new ATOM 0 HG21 ILE A 100 6.309 -4.400 -4.372 1.00 33.45 H new ATOM 0 HG22 ILE A 100 7.205 -5.756 -3.647 1.00 33.45 H new ATOM 0 HG23 ILE A 100 7.555 -5.249 -5.316 1.00 33.45 H new ATOM 0 HD11 ILE A 100 3.884 -4.172 -7.077 1.00 25.32 H new ATOM 0 HD12 ILE A 100 3.535 -4.650 -5.399 1.00 25.32 H new ATOM 0 HD13 ILE A 100 5.020 -3.745 -5.775 1.00 25.32 H new ATOM 551 N PRO A 101 8.095 -8.460 -3.821 1.00 51.44 N ATOM 552 CA PRO A 101 8.614 -8.996 -2.575 1.00 70.33 C ATOM 553 C PRO A 101 8.249 -8.102 -1.390 1.00 31.25 C ATOM 554 O PRO A 101 8.387 -6.857 -1.454 1.00 55.21 O ATOM 555 CB PRO A 101 10.138 -9.013 -2.779 1.00 62.52 C ATOM 556 CG PRO A 101 10.337 -8.894 -4.249 1.00 64.01 C ATOM 557 CD PRO A 101 9.172 -8.106 -4.757 1.00 63.44 C ATOM 0 HA PRO A 101 8.202 -9.980 -2.350 1.00 70.33 H new ATOM 0 HB2 PRO A 101 10.615 -8.189 -2.249 1.00 62.52 H new ATOM 0 HB3 PRO A 101 10.576 -9.935 -2.396 1.00 62.52 H new ATOM 0 HG2 PRO A 101 11.277 -8.392 -4.477 1.00 64.01 H new ATOM 0 HG3 PRO A 101 10.379 -9.877 -4.719 1.00 64.01 H new ATOM 0 HD2 PRO A 101 9.376 -7.035 -4.750 1.00 63.44 H new ATOM 0 HD3 PRO A 101 8.919 -8.376 -5.782 1.00 63.44 H new ATOM 565 N ALA A 102 7.832 -8.738 -0.306 1.00 24.22 N ATOM 566 CA ALA A 102 7.404 -8.070 0.917 1.00 15.20 C ATOM 567 C ALA A 102 8.511 -7.196 1.463 1.00 11.43 C ATOM 568 O ALA A 102 8.247 -6.174 2.084 1.00 20.10 O ATOM 569 CB ALA A 102 7.000 -9.101 1.949 1.00 43.11 C ATOM 0 H ALA A 102 7.780 -9.755 -0.249 1.00 24.22 H new ATOM 0 HA ALA A 102 6.548 -7.436 0.687 1.00 15.20 H new ATOM 0 HB1 ALA A 102 6.681 -8.597 2.861 1.00 43.11 H new ATOM 0 HB2 ALA A 102 6.178 -9.702 1.560 1.00 43.11 H new ATOM 0 HB3 ALA A 102 7.850 -9.747 2.170 1.00 43.11 H new ATOM 575 N ASP A 103 9.745 -7.603 1.193 1.00 3.51 N ATOM 576 CA ASP A 103 10.948 -6.860 1.578 1.00 12.30 C ATOM 577 C ASP A 103 10.926 -5.492 0.946 1.00 12.24 C ATOM 578 O ASP A 103 11.185 -4.476 1.603 1.00 32.22 O ATOM 579 CB ASP A 103 12.209 -7.578 1.079 1.00 71.05 C ATOM 580 CG ASP A 103 12.359 -8.975 1.594 1.00 71.13 C ATOM 581 OD1 ASP A 103 11.685 -9.882 1.072 1.00 72.11 O ATOM 582 OD2 ASP A 103 13.167 -9.209 2.506 1.00 22.34 O ATOM 0 H ASP A 103 9.946 -8.470 0.694 1.00 3.51 H new ATOM 0 HA ASP A 103 10.963 -6.787 2.665 1.00 12.30 H new ATOM 0 HB2 ASP A 103 12.193 -7.603 -0.011 1.00 71.05 H new ATOM 0 HB3 ASP A 103 13.084 -6.998 1.371 1.00 71.05 H new ATOM 587 N VAL A 104 10.558 -5.469 -0.322 1.00 51.34 N ATOM 588 CA VAL A 104 10.531 -4.251 -1.093 1.00 50.14 C ATOM 589 C VAL A 104 9.363 -3.411 -0.645 1.00 1.42 C ATOM 590 O VAL A 104 9.488 -2.219 -0.487 1.00 14.51 O ATOM 591 CB VAL A 104 10.431 -4.546 -2.615 1.00 63.44 C ATOM 592 CG1 VAL A 104 10.316 -3.263 -3.421 1.00 34.44 C ATOM 593 CG2 VAL A 104 11.642 -5.332 -3.077 1.00 43.41 C ATOM 0 H VAL A 104 10.270 -6.298 -0.842 1.00 51.34 H new ATOM 0 HA VAL A 104 11.462 -3.710 -0.926 1.00 50.14 H new ATOM 0 HB VAL A 104 9.530 -5.136 -2.780 1.00 63.44 H new ATOM 0 HG11 VAL A 104 10.248 -3.505 -4.482 1.00 34.44 H new ATOM 0 HG12 VAL A 104 9.422 -2.720 -3.114 1.00 34.44 H new ATOM 0 HG13 VAL A 104 11.195 -2.643 -3.246 1.00 34.44 H new ATOM 0 HG21 VAL A 104 11.560 -5.532 -4.145 1.00 43.41 H new ATOM 0 HG22 VAL A 104 12.546 -4.754 -2.885 1.00 43.41 H new ATOM 0 HG23 VAL A 104 11.692 -6.276 -2.534 1.00 43.41 H new ATOM 603 N ILE A 105 8.242 -4.069 -0.402 1.00 42.13 N ATOM 604 CA ILE A 105 7.031 -3.402 0.077 1.00 23.42 C ATOM 605 C ILE A 105 7.298 -2.722 1.438 1.00 24.41 C ATOM 606 O ILE A 105 6.884 -1.577 1.674 1.00 70.14 O ATOM 607 CB ILE A 105 5.860 -4.417 0.210 1.00 30.52 C ATOM 608 CG1 ILE A 105 5.588 -5.092 -1.143 1.00 44.23 C ATOM 609 CG2 ILE A 105 4.603 -3.728 0.725 1.00 23.14 C ATOM 610 CD1 ILE A 105 4.527 -6.175 -1.114 1.00 14.04 C ATOM 0 H ILE A 105 8.140 -5.076 -0.529 1.00 42.13 H new ATOM 0 HA ILE A 105 6.749 -2.641 -0.651 1.00 23.42 H new ATOM 0 HB ILE A 105 6.147 -5.182 0.932 1.00 30.52 H new ATOM 0 HG12 ILE A 105 5.287 -4.328 -1.860 1.00 44.23 H new ATOM 0 HG13 ILE A 105 6.518 -5.525 -1.510 1.00 44.23 H new ATOM 0 HG21 ILE A 105 3.797 -4.457 0.810 1.00 23.14 H new ATOM 0 HG22 ILE A 105 4.802 -3.292 1.704 1.00 23.14 H new ATOM 0 HG23 ILE A 105 4.309 -2.941 0.030 1.00 23.14 H new ATOM 0 HD11 ILE A 105 4.405 -6.592 -2.114 1.00 14.04 H new ATOM 0 HD12 ILE A 105 4.831 -6.964 -0.426 1.00 14.04 H new ATOM 0 HD13 ILE A 105 3.581 -5.748 -0.781 1.00 14.04 H new ATOM 622 N ASP A 106 8.048 -3.414 2.286 1.00 63.43 N ATOM 623 CA ASP A 106 8.396 -2.924 3.618 1.00 2.02 C ATOM 624 C ASP A 106 9.289 -1.714 3.503 1.00 75.04 C ATOM 625 O ASP A 106 9.027 -0.672 4.105 1.00 71.44 O ATOM 626 CB ASP A 106 9.101 -4.029 4.413 1.00 60.21 C ATOM 627 CG ASP A 106 9.560 -3.589 5.787 1.00 4.05 C ATOM 628 OD1 ASP A 106 10.735 -3.207 5.946 1.00 74.24 O ATOM 629 OD2 ASP A 106 8.759 -3.642 6.742 1.00 54.42 O ATOM 0 H ASP A 106 8.434 -4.333 2.071 1.00 63.43 H new ATOM 0 HA ASP A 106 7.484 -2.640 4.144 1.00 2.02 H new ATOM 0 HB2 ASP A 106 8.424 -4.877 4.520 1.00 60.21 H new ATOM 0 HB3 ASP A 106 9.963 -4.379 3.846 1.00 60.21 H new ATOM 634 N ALA A 107 10.318 -1.853 2.689 1.00 21.52 N ATOM 635 CA ALA A 107 11.267 -0.787 2.439 1.00 10.34 C ATOM 636 C ALA A 107 10.566 0.415 1.809 1.00 35.10 C ATOM 637 O ALA A 107 10.788 1.563 2.214 1.00 51.31 O ATOM 638 CB ALA A 107 12.376 -1.300 1.547 1.00 55.44 C ATOM 0 H ALA A 107 10.519 -2.714 2.180 1.00 21.52 H new ATOM 0 HA ALA A 107 11.701 -0.459 3.384 1.00 10.34 H new ATOM 0 HB1 ALA A 107 13.091 -0.499 1.358 1.00 55.44 H new ATOM 0 HB2 ALA A 107 12.883 -2.131 2.038 1.00 55.44 H new ATOM 0 HB3 ALA A 107 11.954 -1.640 0.601 1.00 55.44 H new ATOM 644 N TYR A 108 9.693 0.132 0.850 1.00 2.22 N ATOM 645 CA TYR A 108 8.912 1.143 0.178 1.00 41.53 C ATOM 646 C TYR A 108 8.113 1.926 1.187 1.00 22.00 C ATOM 647 O TYR A 108 8.241 3.115 1.265 1.00 44.10 O ATOM 648 CB TYR A 108 7.975 0.513 -0.863 1.00 1.22 C ATOM 649 CG TYR A 108 7.019 1.492 -1.528 1.00 23.04 C ATOM 650 CD1 TYR A 108 5.742 1.685 -1.023 1.00 45.44 C ATOM 651 CD2 TYR A 108 7.394 2.223 -2.639 1.00 72.52 C ATOM 652 CE1 TYR A 108 4.876 2.577 -1.601 1.00 52.00 C ATOM 653 CE2 TYR A 108 6.529 3.118 -3.230 1.00 1.21 C ATOM 654 CZ TYR A 108 5.266 3.290 -2.702 1.00 63.20 C ATOM 655 OH TYR A 108 4.391 4.193 -3.263 1.00 72.23 O ATOM 0 H TYR A 108 9.511 -0.816 0.520 1.00 2.22 H new ATOM 0 HA TYR A 108 9.594 1.815 -0.343 1.00 41.53 H new ATOM 0 HB2 TYR A 108 8.579 0.035 -1.634 1.00 1.22 H new ATOM 0 HB3 TYR A 108 7.393 -0.272 -0.381 1.00 1.22 H new ATOM 0 HD1 TYR A 108 5.424 1.122 -0.158 1.00 45.44 H new ATOM 0 HD2 TYR A 108 8.383 2.090 -3.052 1.00 72.52 H new ATOM 0 HE1 TYR A 108 3.888 2.717 -1.188 1.00 52.00 H new ATOM 0 HE2 TYR A 108 6.837 3.680 -4.099 1.00 1.21 H new ATOM 0 HH TYR A 108 4.814 4.621 -4.037 1.00 72.23 H new ATOM 665 N HIS A 109 7.342 1.249 2.004 1.00 42.14 N ATOM 666 CA HIS A 109 6.515 1.954 2.955 1.00 72.03 C ATOM 667 C HIS A 109 7.301 2.613 4.073 1.00 22.02 C ATOM 668 O HIS A 109 6.824 3.571 4.702 1.00 32.40 O ATOM 669 CB HIS A 109 5.334 1.122 3.461 1.00 12.41 C ATOM 670 CG HIS A 109 4.262 0.979 2.425 1.00 4.30 C ATOM 671 ND1 HIS A 109 3.477 2.030 2.007 1.00 42.03 N ATOM 672 CD2 HIS A 109 3.896 -0.083 1.669 1.00 53.34 C ATOM 673 CE1 HIS A 109 2.685 1.600 1.035 1.00 32.13 C ATOM 674 NE2 HIS A 109 2.893 0.313 0.784 1.00 64.22 N ATOM 0 H HIS A 109 7.269 0.232 2.031 1.00 42.14 H new ATOM 0 HA HIS A 109 6.075 2.777 2.392 1.00 72.03 H new ATOM 0 HB2 HIS A 109 5.687 0.134 3.756 1.00 12.41 H new ATOM 0 HB3 HIS A 109 4.916 1.590 4.352 1.00 12.41 H new ATOM 0 HD2 HIS A 109 4.313 -1.077 1.740 1.00 53.34 H new ATOM 0 HE1 HIS A 109 1.965 2.215 0.516 1.00 32.13 H new ATOM 0 HE2 HIS A 109 2.419 -0.265 0.090 1.00 64.22 H new ATOM 682 N ALA A 110 8.495 2.132 4.318 1.00 24.24 N ATOM 683 CA ALA A 110 9.358 2.735 5.305 1.00 51.42 C ATOM 684 C ALA A 110 10.064 3.977 4.746 1.00 52.43 C ATOM 685 O ALA A 110 10.396 4.893 5.496 1.00 75.00 O ATOM 686 CB ALA A 110 10.378 1.727 5.822 1.00 12.15 C ATOM 0 H ALA A 110 8.893 1.321 3.845 1.00 24.24 H new ATOM 0 HA ALA A 110 8.733 3.052 6.140 1.00 51.42 H new ATOM 0 HB1 ALA A 110 11.017 2.204 6.565 1.00 12.15 H new ATOM 0 HB2 ALA A 110 9.858 0.885 6.278 1.00 12.15 H new ATOM 0 HB3 ALA A 110 10.989 1.370 4.993 1.00 12.15 H new ATOM 692 N ALA A 111 10.250 4.040 3.432 1.00 60.11 N ATOM 693 CA ALA A 111 10.994 5.135 2.842 1.00 24.22 C ATOM 694 C ALA A 111 10.059 6.133 2.218 1.00 21.31 C ATOM 695 O ALA A 111 10.312 7.348 2.196 1.00 13.11 O ATOM 696 CB ALA A 111 11.904 4.587 1.761 1.00 31.22 C ATOM 0 H ALA A 111 9.899 3.352 2.766 1.00 60.11 H new ATOM 0 HA ALA A 111 11.574 5.626 3.624 1.00 24.22 H new ATOM 0 HB1 ALA A 111 12.468 5.404 1.311 1.00 31.22 H new ATOM 0 HB2 ALA A 111 12.595 3.866 2.198 1.00 31.22 H new ATOM 0 HB3 ALA A 111 11.304 4.096 0.995 1.00 31.22 H new ATOM 702 N THR A 112 8.985 5.632 1.750 1.00 24.11 N ATOM 703 CA THR A 112 8.091 6.343 0.956 1.00 43.52 C ATOM 704 C THR A 112 6.631 6.168 1.462 1.00 64.43 C ATOM 705 O THR A 112 5.920 5.229 1.060 1.00 71.34 O ATOM 706 CB THR A 112 8.314 5.831 -0.475 1.00 53.01 C ATOM 707 OG1 THR A 112 9.648 6.172 -0.903 1.00 3.25 O ATOM 708 CG2 THR A 112 7.326 6.377 -1.422 1.00 3.21 C ATOM 709 OXT THR A 112 6.191 6.996 2.310 1.00 38.21 O ATOM 0 H THR A 112 8.699 4.668 1.923 1.00 24.11 H new ATOM 0 HA THR A 112 8.261 7.419 0.996 1.00 43.52 H new ATOM 0 HB THR A 112 8.188 4.748 -0.466 1.00 53.01 H new ATOM 0 HG1 THR A 112 9.935 5.552 -1.606 1.00 3.25 H new ATOM 0 HG21 THR A 112 7.524 5.987 -2.420 1.00 3.21 H new ATOM 0 HG22 THR A 112 6.323 6.084 -1.111 1.00 3.21 H new ATOM 0 HG23 THR A 112 7.399 7.464 -1.437 1.00 3.21 H new