USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 495 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 25 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0481) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.104) USER MOD Single : A 50 ASN : amide:sc= 0.0179 X(o=0.018,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 58 GLN : amide:sc= -0.689 K(o=-0.69,f=-4.7!) USER MOD Single : A 61 HIS : no HE2:sc= -1.98 K(o=-2,f=-2.6) USER MOD Single : A 62 GLN : amide:sc= -0.123 X(o=-0.12,f=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.442 X(o=-0.44,f=-0.018) USER MOD Single : A 66 TYR OH : rot 180:sc= -0.0474 USER MOD Single : A 67 TYR OH : rot 180:sc= -2.66! USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -149:sc= 0.0364 (180deg=-0.168) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 180 N ILE A 17 7.119 3.593 -10.343 1.00 0.00 N ATOM 181 CA ILE A 17 7.061 4.162 -9.003 1.00 0.00 C ATOM 182 C ILE A 17 7.809 5.489 -8.936 1.00 0.00 C ATOM 183 O ILE A 17 8.842 5.664 -9.583 1.00 0.00 O ATOM 184 CB ILE A 17 7.652 3.199 -7.956 1.00 0.00 C ATOM 185 CG1 ILE A 17 6.923 1.855 -7.999 1.00 0.00 C ATOM 186 CG2 ILE A 17 7.566 3.811 -6.566 1.00 0.00 C ATOM 187 CD1 ILE A 17 7.592 0.778 -7.173 1.00 0.00 C ATOM 0 HA ILE A 17 6.008 4.330 -8.777 1.00 0.00 H new ATOM 0 HB ILE A 17 8.702 3.029 -8.192 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.902 1.993 -7.643 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.857 1.519 -9.034 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.987 3.119 -5.837 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.126 4.746 -6.545 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.523 4.007 -6.319 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.021 -0.147 -7.250 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.604 0.612 -7.543 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.634 1.093 -6.130 1.00 0.00 H new ATOM 199 N ILE A 18 7.282 6.421 -8.149 1.00 0.00 N ATOM 200 CA ILE A 18 7.902 7.731 -7.995 1.00 0.00 C ATOM 201 C ILE A 18 8.451 7.917 -6.585 1.00 0.00 C ATOM 202 O ILE A 18 7.783 7.638 -5.590 1.00 0.00 O ATOM 203 CB ILE A 18 6.904 8.864 -8.300 1.00 0.00 C ATOM 204 CG1 ILE A 18 6.320 8.696 -9.704 1.00 0.00 C ATOM 205 CG2 ILE A 18 7.584 10.219 -8.161 1.00 0.00 C ATOM 206 CD1 ILE A 18 5.184 9.649 -10.004 1.00 0.00 C ATOM 0 H ILE A 18 6.427 6.293 -7.608 1.00 0.00 H new ATOM 0 HA ILE A 18 8.723 7.779 -8.710 1.00 0.00 H new ATOM 0 HB ILE A 18 6.087 8.813 -7.580 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.112 8.845 -10.438 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.965 7.672 -9.821 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.867 11.010 -8.379 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.955 10.337 -7.143 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.417 10.281 -8.861 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.819 9.473 -11.016 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.374 9.485 -9.293 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.539 10.676 -9.920 1.00 0.00 H new ATOM 218 N PRO A 19 9.698 8.402 -6.496 1.00 0.00 N ATOM 219 CA PRO A 19 10.365 8.640 -5.212 1.00 0.00 C ATOM 220 C PRO A 19 9.751 9.807 -4.447 1.00 0.00 C ATOM 221 O PRO A 19 9.983 10.976 -4.759 1.00 0.00 O ATOM 222 CB PRO A 19 11.806 8.963 -5.615 1.00 0.00 C ATOM 223 CG PRO A 19 11.701 9.491 -7.004 1.00 0.00 C ATOM 224 CD PRO A 19 10.554 8.757 -7.641 1.00 0.00 C ATOM 0 HA PRO A 19 10.277 7.784 -4.542 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.249 9.699 -4.944 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.437 8.075 -5.576 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.522 10.566 -7.000 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.626 9.324 -7.556 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.025 9.384 -8.359 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.893 7.872 -8.179 1.00 0.00 H new ATOM 232 N PRO A 20 8.950 9.487 -3.420 1.00 0.00 N ATOM 233 CA PRO A 20 8.287 10.497 -2.589 1.00 0.00 C ATOM 234 C PRO A 20 9.271 11.261 -1.710 1.00 0.00 C ATOM 235 O PRO A 20 10.431 10.878 -1.558 1.00 0.00 O ATOM 236 CB PRO A 20 7.328 9.672 -1.726 1.00 0.00 C ATOM 237 CG PRO A 20 7.942 8.315 -1.669 1.00 0.00 C ATOM 238 CD PRO A 20 8.629 8.116 -2.992 1.00 0.00 C ATOM 0 HA PRO A 20 7.792 11.259 -3.191 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.223 10.101 -0.730 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.331 9.637 -2.165 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.652 8.242 -0.845 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.183 7.550 -1.504 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.527 7.506 -2.891 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.981 7.613 -3.709 1.00 0.00 H new ATOM 246 N PRO A 21 8.800 12.367 -1.116 1.00 0.00 N ATOM 247 CA PRO A 21 9.622 13.208 -0.241 1.00 0.00 C ATOM 248 C PRO A 21 9.952 12.521 1.080 1.00 0.00 C ATOM 249 O PRO A 21 9.345 11.517 1.454 1.00 0.00 O ATOM 250 CB PRO A 21 8.742 14.436 0.001 1.00 0.00 C ATOM 251 CG PRO A 21 7.348 13.948 -0.194 1.00 0.00 C ATOM 252 CD PRO A 21 7.427 12.882 -1.252 1.00 0.00 C ATOM 0 HA PRO A 21 10.588 13.441 -0.690 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.885 14.834 1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.982 15.238 -0.697 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.941 13.547 0.734 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.690 14.759 -0.506 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.686 12.099 -1.090 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.247 13.289 -2.247 1.00 0.00 H new ATOM 260 N PRO A 22 10.936 13.072 1.806 1.00 0.00 N ATOM 261 CA PRO A 22 11.368 12.529 3.097 1.00 0.00 C ATOM 262 C PRO A 22 10.320 12.725 4.188 1.00 0.00 C ATOM 263 O PRO A 22 10.413 12.135 5.264 1.00 0.00 O ATOM 264 CB PRO A 22 12.630 13.334 3.416 1.00 0.00 C ATOM 265 CG PRO A 22 12.461 14.614 2.673 1.00 0.00 C ATOM 266 CD PRO A 22 11.703 14.269 1.421 1.00 0.00 C ATOM 0 HA PRO A 22 11.533 11.453 3.052 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.728 13.508 4.488 1.00 0.00 H new ATOM 0 HB3 PRO A 22 13.528 12.806 3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.915 15.343 3.271 1.00 0.00 H new ATOM 0 HG3 PRO A 22 13.428 15.057 2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.048 15.083 1.110 1.00 0.00 H new ATOM 0 HD3 PRO A 22 12.375 14.065 0.588 1.00 0.00 H new ATOM 274 N ASP A 23 9.325 13.558 3.902 1.00 0.00 N ATOM 275 CA ASP A 23 8.259 13.831 4.859 1.00 0.00 C ATOM 276 C ASP A 23 7.155 12.782 4.757 1.00 0.00 C ATOM 277 O ASP A 23 6.431 12.532 5.720 1.00 0.00 O ATOM 278 CB ASP A 23 7.677 15.225 4.623 1.00 0.00 C ATOM 279 CG ASP A 23 8.681 16.326 4.906 1.00 0.00 C ATOM 280 OD1 ASP A 23 9.843 16.001 5.229 1.00 0.00 O ATOM 281 OD2 ASP A 23 8.305 17.513 4.805 1.00 0.00 O ATOM 0 H ASP A 23 9.235 14.055 3.016 1.00 0.00 H new ATOM 0 HA ASP A 23 8.685 13.788 5.861 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.337 15.304 3.590 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.802 15.363 5.258 1.00 0.00 H new ATOM 286 N VAL A 24 7.032 12.173 3.582 1.00 0.00 N ATOM 287 CA VAL A 24 6.017 11.152 3.353 1.00 0.00 C ATOM 288 C VAL A 24 6.640 9.762 3.288 1.00 0.00 C ATOM 289 O VAL A 24 5.968 8.758 3.522 1.00 0.00 O ATOM 290 CB VAL A 24 5.239 11.415 2.049 1.00 0.00 C ATOM 291 CG1 VAL A 24 4.148 10.373 1.858 1.00 0.00 C ATOM 292 CG2 VAL A 24 4.652 12.818 2.054 1.00 0.00 C ATOM 0 H VAL A 24 7.623 12.369 2.774 1.00 0.00 H new ATOM 0 HA VAL A 24 5.326 11.199 4.195 1.00 0.00 H new ATOM 0 HB VAL A 24 5.932 11.338 1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.610 10.575 0.932 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.597 9.381 1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.454 10.415 2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.106 12.987 1.126 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.973 12.925 2.900 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.456 13.549 2.140 1.00 0.00 H new ATOM 302 N GLN A 25 7.929 9.712 2.969 1.00 0.00 N ATOM 303 CA GLN A 25 8.644 8.444 2.873 1.00 0.00 C ATOM 304 C GLN A 25 8.444 7.610 4.134 1.00 0.00 C ATOM 305 O GLN A 25 7.985 6.469 4.087 1.00 0.00 O ATOM 306 CB GLN A 25 10.135 8.692 2.641 1.00 0.00 C ATOM 307 CG GLN A 25 10.622 8.238 1.274 1.00 0.00 C ATOM 308 CD GLN A 25 12.134 8.174 1.185 1.00 0.00 C ATOM 309 OE1 GLN A 25 12.786 7.496 1.979 1.00 0.00 O ATOM 310 NE2 GLN A 25 12.700 8.882 0.215 1.00 0.00 N ATOM 0 H GLN A 25 8.500 10.534 2.773 1.00 0.00 H new ATOM 0 HA GLN A 25 8.240 7.890 2.026 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.340 9.756 2.755 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.705 8.173 3.411 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.207 7.255 1.053 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.246 8.922 0.513 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.121 9.430 -0.421 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.714 8.878 0.106 1.00 0.00 H new ATOM 319 N PRO A 26 8.798 8.191 5.290 1.00 0.00 N ATOM 320 CA PRO A 26 8.666 7.519 6.586 1.00 0.00 C ATOM 321 C PRO A 26 7.210 7.347 7.005 1.00 0.00 C ATOM 322 O PRO A 26 6.901 6.570 7.909 1.00 0.00 O ATOM 323 CB PRO A 26 9.392 8.462 7.550 1.00 0.00 C ATOM 324 CG PRO A 26 9.309 9.802 6.903 1.00 0.00 C ATOM 325 CD PRO A 26 9.352 9.549 5.421 1.00 0.00 C ATOM 0 HA PRO A 26 9.076 6.509 6.565 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.918 8.466 8.532 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.428 8.157 7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.390 10.315 7.185 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.138 10.438 7.215 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.759 10.280 4.871 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.369 9.607 5.033 1.00 0.00 H new ATOM 333 N VAL A 27 6.318 8.076 6.341 1.00 0.00 N ATOM 334 CA VAL A 27 4.894 8.002 6.644 1.00 0.00 C ATOM 335 C VAL A 27 4.243 6.817 5.938 1.00 0.00 C ATOM 336 O VAL A 27 3.239 6.278 6.406 1.00 0.00 O ATOM 337 CB VAL A 27 4.165 9.295 6.232 1.00 0.00 C ATOM 338 CG1 VAL A 27 2.676 9.184 6.523 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.768 10.496 6.943 1.00 0.00 C ATOM 0 H VAL A 27 6.557 8.724 5.590 1.00 0.00 H new ATOM 0 HA VAL A 27 4.806 7.872 7.723 1.00 0.00 H new ATOM 0 HB VAL A 27 4.291 9.437 5.159 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.177 10.106 6.226 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.257 8.348 5.963 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.525 9.018 7.590 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.241 11.401 6.640 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.674 10.365 8.021 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.822 10.584 6.678 1.00 0.00 H new ATOM 349 N ILE A 28 4.821 6.417 4.811 1.00 0.00 N ATOM 350 CA ILE A 28 4.298 5.295 4.042 1.00 0.00 C ATOM 351 C ILE A 28 4.995 3.994 4.424 1.00 0.00 C ATOM 352 O ILE A 28 4.393 2.920 4.387 1.00 0.00 O ATOM 353 CB ILE A 28 4.459 5.526 2.528 1.00 0.00 C ATOM 354 CG1 ILE A 28 3.739 6.808 2.106 1.00 0.00 C ATOM 355 CG2 ILE A 28 3.926 4.332 1.750 1.00 0.00 C ATOM 356 CD1 ILE A 28 3.867 7.115 0.630 1.00 0.00 C ATOM 0 H ILE A 28 5.651 6.853 4.410 1.00 0.00 H new ATOM 0 HA ILE A 28 3.237 5.218 4.278 1.00 0.00 H new ATOM 0 HB ILE A 28 5.520 5.637 2.303 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.683 6.723 2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.138 7.645 2.679 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.047 4.511 0.682 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.480 3.437 2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.869 4.192 1.977 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.332 8.037 0.402 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.920 7.233 0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.441 6.296 0.050 1.00 0.00 H new ATOM 368 N ASP A 29 6.268 4.097 4.791 1.00 0.00 N ATOM 369 CA ASP A 29 7.048 2.929 5.183 1.00 0.00 C ATOM 370 C ASP A 29 6.603 2.411 6.547 1.00 0.00 C ATOM 371 O ASP A 29 6.712 1.220 6.837 1.00 0.00 O ATOM 372 CB ASP A 29 8.538 3.272 5.215 1.00 0.00 C ATOM 373 CG ASP A 29 9.348 2.259 6.000 1.00 0.00 C ATOM 374 OD1 ASP A 29 9.460 2.416 7.233 1.00 0.00 O ATOM 375 OD2 ASP A 29 9.872 1.309 5.380 1.00 0.00 O ATOM 0 H ASP A 29 6.782 4.978 4.825 1.00 0.00 H new ATOM 0 HA ASP A 29 6.879 2.145 4.444 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.918 3.325 4.195 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.671 4.260 5.656 1.00 0.00 H new ATOM 380 N LYS A 30 6.101 3.315 7.383 1.00 0.00 N ATOM 381 CA LYS A 30 5.639 2.951 8.717 1.00 0.00 C ATOM 382 C LYS A 30 4.366 2.114 8.642 1.00 0.00 C ATOM 383 O LYS A 30 4.108 1.278 9.509 1.00 0.00 O ATOM 384 CB LYS A 30 5.388 4.208 9.553 1.00 0.00 C ATOM 385 CG LYS A 30 4.933 3.914 10.972 1.00 0.00 C ATOM 386 CD LYS A 30 5.897 4.489 11.996 1.00 0.00 C ATOM 387 CE LYS A 30 5.229 4.667 13.351 1.00 0.00 C ATOM 388 NZ LYS A 30 4.687 3.383 13.875 1.00 0.00 N ATOM 0 H LYS A 30 6.004 4.305 7.159 1.00 0.00 H new ATOM 0 HA LYS A 30 6.417 2.355 9.194 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.303 4.799 9.589 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.633 4.819 9.058 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.939 4.333 11.131 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.851 2.836 11.113 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.758 3.829 12.098 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.272 5.450 11.645 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.950 5.073 14.061 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.421 5.394 13.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.362 3.517 14.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.888 3.076 13.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.432 2.657 13.854 1.00 0.00 H new ATOM 402 N LEU A 31 3.574 2.343 7.601 1.00 0.00 N ATOM 403 CA LEU A 31 2.327 1.609 7.412 1.00 0.00 C ATOM 404 C LEU A 31 2.581 0.273 6.722 1.00 0.00 C ATOM 405 O LEU A 31 1.967 -0.738 7.060 1.00 0.00 O ATOM 406 CB LEU A 31 1.342 2.442 6.590 1.00 0.00 C ATOM 407 CG LEU A 31 -0.044 1.828 6.381 1.00 0.00 C ATOM 408 CD1 LEU A 31 -0.861 1.906 7.661 1.00 0.00 C ATOM 409 CD2 LEU A 31 -0.769 2.526 5.239 1.00 0.00 C ATOM 0 H LEU A 31 3.773 3.031 6.875 1.00 0.00 H new ATOM 0 HA LEU A 31 1.896 1.413 8.394 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.219 3.409 7.078 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.785 2.632 5.612 1.00 0.00 H new ATOM 0 HG LEU A 31 0.080 0.778 6.118 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.843 1.465 7.493 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.349 1.360 8.453 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.977 2.949 7.955 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.753 2.077 5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.882 3.585 5.473 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.192 2.417 4.321 1.00 0.00 H new ATOM 421 N ALA A 32 3.492 0.277 5.754 1.00 0.00 N ATOM 422 CA ALA A 32 3.831 -0.936 5.019 1.00 0.00 C ATOM 423 C ALA A 32 4.222 -2.062 5.969 1.00 0.00 C ATOM 424 O ALA A 32 3.620 -3.136 5.954 1.00 0.00 O ATOM 425 CB ALA A 32 4.956 -0.659 4.034 1.00 0.00 C ATOM 0 H ALA A 32 4.008 1.106 5.461 1.00 0.00 H new ATOM 0 HA ALA A 32 2.948 -1.254 4.465 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.199 -1.573 3.492 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.640 0.108 3.327 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.837 -0.313 4.575 1.00 0.00 H new ATOM 431 N GLU A 33 5.234 -1.810 6.794 1.00 0.00 N ATOM 432 CA GLU A 33 5.705 -2.805 7.750 1.00 0.00 C ATOM 433 C GLU A 33 4.581 -3.234 8.688 1.00 0.00 C ATOM 434 O GLU A 33 4.560 -4.366 9.173 1.00 0.00 O ATOM 435 CB GLU A 33 6.878 -2.250 8.561 1.00 0.00 C ATOM 436 CG GLU A 33 7.821 -3.323 9.080 1.00 0.00 C ATOM 437 CD GLU A 33 7.517 -3.724 10.510 1.00 0.00 C ATOM 438 OE1 GLU A 33 7.759 -2.906 11.421 1.00 0.00 O ATOM 439 OE2 GLU A 33 7.035 -4.858 10.718 1.00 0.00 O ATOM 0 H GLU A 33 5.743 -0.926 6.819 1.00 0.00 H new ATOM 0 HA GLU A 33 6.040 -3.678 7.191 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.441 -1.553 7.940 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.488 -1.681 9.405 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.754 -4.201 8.438 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.847 -2.960 9.018 1.00 0.00 H new ATOM 446 N TYR A 34 3.649 -2.322 8.941 1.00 0.00 N ATOM 447 CA TYR A 34 2.523 -2.603 9.823 1.00 0.00 C ATOM 448 C TYR A 34 1.548 -3.577 9.169 1.00 0.00 C ATOM 449 O TYR A 34 1.184 -4.597 9.755 1.00 0.00 O ATOM 450 CB TYR A 34 1.798 -1.307 10.189 1.00 0.00 C ATOM 451 CG TYR A 34 1.236 -1.303 11.592 1.00 0.00 C ATOM 452 CD1 TYR A 34 2.051 -1.045 12.688 1.00 0.00 C ATOM 453 CD2 TYR A 34 -0.111 -1.555 11.823 1.00 0.00 C ATOM 454 CE1 TYR A 34 1.541 -1.041 13.972 1.00 0.00 C ATOM 455 CE2 TYR A 34 -0.630 -1.552 13.103 1.00 0.00 C ATOM 456 CZ TYR A 34 0.200 -1.295 14.174 1.00 0.00 C ATOM 457 OH TYR A 34 -0.311 -1.290 15.452 1.00 0.00 O ATOM 0 H TYR A 34 3.651 -1.381 8.547 1.00 0.00 H new ATOM 0 HA TYR A 34 2.913 -3.062 10.732 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.489 -0.471 10.081 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.986 -1.142 9.481 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.101 -0.844 12.533 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -0.764 -1.757 10.987 1.00 0.00 H new ATOM 0 HE1 TYR A 34 2.188 -0.840 14.813 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.679 -1.750 13.264 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.271 -1.485 15.421 1.00 0.00 H new ATOM 467 N VAL A 35 1.130 -3.255 7.949 1.00 0.00 N ATOM 468 CA VAL A 35 0.198 -4.101 7.212 1.00 0.00 C ATOM 469 C VAL A 35 0.830 -5.446 6.871 1.00 0.00 C ATOM 470 O VAL A 35 0.134 -6.449 6.717 1.00 0.00 O ATOM 471 CB VAL A 35 -0.270 -3.421 5.912 1.00 0.00 C ATOM 472 CG1 VAL A 35 -1.231 -4.323 5.154 1.00 0.00 C ATOM 473 CG2 VAL A 35 -0.914 -2.077 6.216 1.00 0.00 C ATOM 0 H VAL A 35 1.422 -2.415 7.450 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.664 -4.261 7.859 1.00 0.00 H new ATOM 0 HB VAL A 35 0.601 -3.246 5.280 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.551 -3.826 4.238 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.731 -5.258 4.903 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.101 -4.532 5.776 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.239 -1.610 5.286 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.775 -2.225 6.868 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.190 -1.431 6.713 1.00 0.00 H new ATOM 483 N ALA A 36 2.154 -5.459 6.754 1.00 0.00 N ATOM 484 CA ALA A 36 2.880 -6.682 6.433 1.00 0.00 C ATOM 485 C ALA A 36 2.906 -7.634 7.624 1.00 0.00 C ATOM 486 O ALA A 36 3.015 -8.849 7.457 1.00 0.00 O ATOM 487 CB ALA A 36 4.297 -6.352 5.987 1.00 0.00 C ATOM 0 H ALA A 36 2.745 -4.637 6.877 1.00 0.00 H new ATOM 0 HA ALA A 36 2.360 -7.180 5.615 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.828 -7.274 5.750 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.261 -5.717 5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.818 -5.829 6.789 1.00 0.00 H new ATOM 493 N ARG A 37 2.805 -7.074 8.825 1.00 0.00 N ATOM 494 CA ARG A 37 2.819 -7.874 10.044 1.00 0.00 C ATOM 495 C ARG A 37 1.399 -8.163 10.521 1.00 0.00 C ATOM 496 O ARG A 37 1.011 -9.319 10.682 1.00 0.00 O ATOM 497 CB ARG A 37 3.601 -7.153 11.143 1.00 0.00 C ATOM 498 CG ARG A 37 5.019 -7.670 11.321 1.00 0.00 C ATOM 499 CD ARG A 37 5.659 -7.118 12.586 1.00 0.00 C ATOM 500 NE ARG A 37 6.734 -7.978 13.075 1.00 0.00 N ATOM 501 CZ ARG A 37 7.413 -7.741 14.192 1.00 0.00 C ATOM 502 NH1 ARG A 37 7.130 -6.677 14.931 1.00 0.00 N ATOM 503 NH2 ARG A 37 8.378 -8.569 14.572 1.00 0.00 N ATOM 0 H ARG A 37 2.713 -6.070 8.980 1.00 0.00 H new ATOM 0 HA ARG A 37 3.309 -8.822 9.821 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.638 -6.088 10.912 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.065 -7.256 12.086 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.008 -8.759 11.363 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.621 -7.391 10.456 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.054 -6.122 12.388 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.899 -7.012 13.360 1.00 0.00 H new ATOM 0 HE ARG A 37 6.976 -8.805 12.529 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.389 -6.038 14.642 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.653 -6.498 15.788 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.599 -9.388 14.006 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.899 -8.386 15.430 1.00 0.00 H new ATOM 517 N ASN A 38 0.629 -7.103 10.746 1.00 0.00 N ATOM 518 CA ASN A 38 -0.748 -7.243 11.206 1.00 0.00 C ATOM 519 C ASN A 38 -1.578 -8.039 10.204 1.00 0.00 C ATOM 520 O ASN A 38 -2.153 -9.073 10.541 1.00 0.00 O ATOM 521 CB ASN A 38 -1.376 -5.865 11.426 1.00 0.00 C ATOM 522 CG ASN A 38 -1.219 -5.379 12.854 1.00 0.00 C ATOM 523 OD1 ASN A 38 -2.165 -5.410 13.640 1.00 0.00 O ATOM 524 ND2 ASN A 38 -0.018 -4.925 13.195 1.00 0.00 N ATOM 0 H ASN A 38 0.935 -6.139 10.617 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.736 -7.785 12.152 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -0.915 -5.146 10.748 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.436 -5.907 11.174 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.148 -4.584 14.142 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.738 -4.918 12.510 1.00 0.00 H new ATOM 531 N GLY A 39 -1.635 -7.548 8.969 1.00 0.00 N ATOM 532 CA GLY A 39 -2.397 -8.226 7.937 1.00 0.00 C ATOM 533 C GLY A 39 -2.975 -7.265 6.917 1.00 0.00 C ATOM 534 O GLY A 39 -3.226 -6.099 7.224 1.00 0.00 O ATOM 0 H GLY A 39 -1.167 -6.694 8.666 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.755 -8.946 7.430 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.207 -8.791 8.399 1.00 0.00 H new ATOM 538 N LEU A 40 -3.185 -7.753 5.699 1.00 0.00 N ATOM 539 CA LEU A 40 -3.735 -6.928 4.629 1.00 0.00 C ATOM 540 C LEU A 40 -5.063 -6.306 5.049 1.00 0.00 C ATOM 541 O LEU A 40 -5.437 -5.234 4.573 1.00 0.00 O ATOM 542 CB LEU A 40 -3.928 -7.764 3.362 1.00 0.00 C ATOM 543 CG LEU A 40 -3.107 -7.338 2.145 1.00 0.00 C ATOM 544 CD1 LEU A 40 -2.371 -8.530 1.553 1.00 0.00 C ATOM 545 CD2 LEU A 40 -4.002 -6.688 1.099 1.00 0.00 C ATOM 0 H LEU A 40 -2.983 -8.715 5.428 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.028 -6.125 4.423 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.685 -8.801 3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -4.983 -7.737 3.091 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.368 -6.605 2.468 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.792 -8.207 0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.700 -8.952 2.301 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.093 -9.287 1.245 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.401 -6.391 0.240 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.764 -7.399 0.780 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.482 -5.808 1.527 1.00 0.00 H new ATOM 557 N LYS A 41 -5.771 -6.985 5.945 1.00 0.00 N ATOM 558 CA LYS A 41 -7.056 -6.498 6.433 1.00 0.00 C ATOM 559 C LYS A 41 -6.938 -5.064 6.938 1.00 0.00 C ATOM 560 O LYS A 41 -7.895 -4.292 6.874 1.00 0.00 O ATOM 561 CB LYS A 41 -7.575 -7.403 7.553 1.00 0.00 C ATOM 562 CG LYS A 41 -7.716 -8.859 7.142 1.00 0.00 C ATOM 563 CD LYS A 41 -6.711 -9.741 7.863 1.00 0.00 C ATOM 564 CE LYS A 41 -7.048 -9.880 9.339 1.00 0.00 C ATOM 565 NZ LYS A 41 -5.828 -10.061 10.173 1.00 0.00 N ATOM 0 H LYS A 41 -5.477 -7.874 6.348 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.762 -6.515 5.603 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.897 -7.338 8.404 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.544 -7.033 7.888 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.727 -9.204 7.361 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.574 -8.949 6.065 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.692 -10.727 7.399 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.712 -9.319 7.755 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.588 -8.994 9.673 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.714 -10.731 9.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.101 -10.152 11.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.326 -10.920 9.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.204 -9.237 10.058 1.00 0.00 H new ATOM 579 N PHE A 42 -5.759 -4.713 7.440 1.00 0.00 N ATOM 580 CA PHE A 42 -5.516 -3.370 7.955 1.00 0.00 C ATOM 581 C PHE A 42 -5.625 -2.332 6.842 1.00 0.00 C ATOM 582 O PHE A 42 -6.118 -1.226 7.058 1.00 0.00 O ATOM 583 CB PHE A 42 -4.134 -3.293 8.606 1.00 0.00 C ATOM 584 CG PHE A 42 -3.931 -2.060 9.439 1.00 0.00 C ATOM 585 CD1 PHE A 42 -3.478 -0.885 8.863 1.00 0.00 C ATOM 586 CD2 PHE A 42 -4.194 -2.077 10.800 1.00 0.00 C ATOM 587 CE1 PHE A 42 -3.291 0.252 9.627 1.00 0.00 C ATOM 588 CE2 PHE A 42 -4.010 -0.943 11.569 1.00 0.00 C ATOM 589 CZ PHE A 42 -3.557 0.222 10.982 1.00 0.00 C ATOM 0 H PHE A 42 -4.957 -5.340 7.501 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.276 -3.153 8.705 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -3.987 -4.173 9.232 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.372 -3.325 7.827 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.268 -0.856 7.804 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -4.546 -2.986 11.265 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.938 1.162 9.165 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.220 -0.968 12.628 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.411 1.108 11.582 1.00 0.00 H new ATOM 599 N GLU A 43 -5.162 -2.699 5.651 1.00 0.00 N ATOM 600 CA GLU A 43 -5.206 -1.799 4.505 1.00 0.00 C ATOM 601 C GLU A 43 -6.622 -1.279 4.276 1.00 0.00 C ATOM 602 O GLU A 43 -6.816 -0.177 3.760 1.00 0.00 O ATOM 603 CB GLU A 43 -4.704 -2.513 3.248 1.00 0.00 C ATOM 604 CG GLU A 43 -4.412 -1.574 2.090 1.00 0.00 C ATOM 605 CD GLU A 43 -4.298 -2.301 0.764 1.00 0.00 C ATOM 606 OE1 GLU A 43 -4.093 -3.533 0.778 1.00 0.00 O ATOM 607 OE2 GLU A 43 -4.415 -1.638 -0.288 1.00 0.00 O ATOM 0 H GLU A 43 -4.753 -3.612 5.455 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.555 -0.951 4.717 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.798 -3.067 3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.449 -3.244 2.933 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.204 -0.828 2.024 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.484 -1.038 2.287 1.00 0.00 H new ATOM 614 N THR A 44 -7.610 -2.079 4.664 1.00 0.00 N ATOM 615 CA THR A 44 -9.008 -1.701 4.500 1.00 0.00 C ATOM 616 C THR A 44 -9.466 -0.784 5.628 1.00 0.00 C ATOM 617 O THR A 44 -10.225 0.159 5.405 1.00 0.00 O ATOM 618 CB THR A 44 -9.924 -2.940 4.458 1.00 0.00 C ATOM 619 OG1 THR A 44 -9.316 -3.972 3.673 1.00 0.00 O ATOM 620 CG2 THR A 44 -11.284 -2.588 3.876 1.00 0.00 C ATOM 0 H THR A 44 -7.468 -2.993 5.094 1.00 0.00 H new ATOM 0 HA THR A 44 -9.082 -1.170 3.551 1.00 0.00 H new ATOM 0 HB THR A 44 -10.065 -3.295 5.479 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.903 -4.756 3.653 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.913 -3.478 3.857 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.757 -1.823 4.492 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.159 -2.210 2.861 1.00 0.00 H new ATOM 628 N SER A 45 -8.998 -1.065 6.840 1.00 0.00 N ATOM 629 CA SER A 45 -9.362 -0.265 8.004 1.00 0.00 C ATOM 630 C SER A 45 -8.820 1.155 7.878 1.00 0.00 C ATOM 631 O SER A 45 -9.541 2.129 8.098 1.00 0.00 O ATOM 632 CB SER A 45 -8.828 -0.915 9.282 1.00 0.00 C ATOM 633 OG SER A 45 -9.601 -0.537 10.408 1.00 0.00 O ATOM 0 H SER A 45 -8.366 -1.840 7.042 1.00 0.00 H new ATOM 0 HA SER A 45 -10.450 -0.217 8.056 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.842 -2.000 9.175 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.789 -0.623 9.436 1.00 0.00 H new ATOM 0 HG SER A 45 -9.240 -0.967 11.212 1.00 0.00 H new ATOM 639 N VAL A 46 -7.544 1.266 7.524 1.00 0.00 N ATOM 640 CA VAL A 46 -6.904 2.567 7.367 1.00 0.00 C ATOM 641 C VAL A 46 -7.627 3.413 6.325 1.00 0.00 C ATOM 642 O VAL A 46 -7.692 4.637 6.442 1.00 0.00 O ATOM 643 CB VAL A 46 -5.426 2.420 6.958 1.00 0.00 C ATOM 644 CG1 VAL A 46 -5.311 1.705 5.620 1.00 0.00 C ATOM 645 CG2 VAL A 46 -4.751 3.782 6.903 1.00 0.00 C ATOM 0 H VAL A 46 -6.933 0.471 7.340 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.957 3.065 8.335 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.917 1.817 7.710 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.260 1.610 5.347 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.757 0.713 5.698 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.834 2.279 4.855 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.708 3.659 6.613 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.260 4.411 6.172 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.801 4.253 7.885 1.00 0.00 H new ATOM 655 N ARG A 47 -8.169 2.753 5.307 1.00 0.00 N ATOM 656 CA ARG A 47 -8.887 3.445 4.244 1.00 0.00 C ATOM 657 C ARG A 47 -10.246 3.936 4.736 1.00 0.00 C ATOM 658 O ARG A 47 -10.691 5.024 4.374 1.00 0.00 O ATOM 659 CB ARG A 47 -9.072 2.520 3.039 1.00 0.00 C ATOM 660 CG ARG A 47 -9.023 3.243 1.703 1.00 0.00 C ATOM 661 CD ARG A 47 -8.900 2.266 0.545 1.00 0.00 C ATOM 662 NE ARG A 47 -9.490 2.794 -0.682 1.00 0.00 N ATOM 663 CZ ARG A 47 -9.499 2.136 -1.836 1.00 0.00 C ATOM 664 NH1 ARG A 47 -8.954 0.930 -1.919 1.00 0.00 N ATOM 665 NH2 ARG A 47 -10.056 2.683 -2.909 1.00 0.00 N ATOM 0 H ARG A 47 -8.124 1.740 5.196 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.295 4.309 3.943 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.296 1.754 3.057 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -10.029 2.006 3.130 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -9.924 3.843 1.580 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -8.178 3.931 1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.848 2.039 0.373 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -9.390 1.328 0.808 1.00 0.00 H new ATOM 0 HE ARG A 47 -9.919 3.719 -0.651 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -8.527 0.506 -1.096 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.962 0.427 -2.806 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -10.478 3.610 -2.848 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -10.062 2.177 -3.795 1.00 0.00 H new ATOM 679 N ALA A 48 -10.899 3.125 5.562 1.00 0.00 N ATOM 680 CA ALA A 48 -12.205 3.477 6.104 1.00 0.00 C ATOM 681 C ALA A 48 -12.157 4.821 6.822 1.00 0.00 C ATOM 682 O ALA A 48 -13.163 5.526 6.912 1.00 0.00 O ATOM 683 CB ALA A 48 -12.696 2.389 7.048 1.00 0.00 C ATOM 0 H ALA A 48 -10.544 2.220 5.870 1.00 0.00 H new ATOM 0 HA ALA A 48 -12.904 3.564 5.273 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.673 2.666 7.445 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -12.778 1.447 6.506 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -11.989 2.274 7.870 1.00 0.00 H new ATOM 689 N LYS A 49 -10.982 5.172 7.333 1.00 0.00 N ATOM 690 CA LYS A 49 -10.801 6.432 8.044 1.00 0.00 C ATOM 691 C LYS A 49 -10.959 7.618 7.097 1.00 0.00 C ATOM 692 O LYS A 49 -11.486 8.662 7.478 1.00 0.00 O ATOM 693 CB LYS A 49 -9.422 6.475 8.707 1.00 0.00 C ATOM 694 CG LYS A 49 -9.133 5.272 9.587 1.00 0.00 C ATOM 695 CD LYS A 49 -7.895 5.490 10.441 1.00 0.00 C ATOM 696 CE LYS A 49 -8.261 5.777 11.889 1.00 0.00 C ATOM 697 NZ LYS A 49 -9.175 6.946 12.009 1.00 0.00 N ATOM 0 H LYS A 49 -10.140 4.601 7.268 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.569 6.499 8.814 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.658 6.540 7.933 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.345 7.381 9.308 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -9.991 5.077 10.231 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -8.995 4.389 8.963 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.259 4.606 10.394 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.316 6.322 10.039 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -8.737 4.898 12.324 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.353 5.965 12.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -9.226 7.246 13.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.814 7.730 11.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -10.124 6.680 11.678 1.00 0.00 H new ATOM 711 N ASN A 50 -10.498 7.449 5.862 1.00 0.00 N ATOM 712 CA ASN A 50 -10.589 8.505 4.861 1.00 0.00 C ATOM 713 C ASN A 50 -10.003 9.810 5.392 1.00 0.00 C ATOM 714 O ASN A 50 -10.645 10.859 5.337 1.00 0.00 O ATOM 715 CB ASN A 50 -12.046 8.720 4.447 1.00 0.00 C ATOM 716 CG ASN A 50 -12.594 7.559 3.638 1.00 0.00 C ATOM 717 OD1 ASN A 50 -12.220 7.362 2.482 1.00 0.00 O ATOM 718 ND2 ASN A 50 -13.486 6.784 4.245 1.00 0.00 N ATOM 0 H ASN A 50 -10.058 6.591 5.531 1.00 0.00 H new ATOM 0 HA ASN A 50 -10.012 8.195 3.990 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.658 8.859 5.338 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.123 9.636 3.861 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -13.890 5.988 3.751 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -13.767 6.985 5.205 1.00 0.00 H new ATOM 725 N ASP A 51 -8.780 9.736 5.905 1.00 0.00 N ATOM 726 CA ASP A 51 -8.105 10.911 6.445 1.00 0.00 C ATOM 727 C ASP A 51 -7.074 11.447 5.457 1.00 0.00 C ATOM 728 O ASP A 51 -6.401 10.679 4.771 1.00 0.00 O ATOM 729 CB ASP A 51 -7.429 10.572 7.774 1.00 0.00 C ATOM 730 CG ASP A 51 -7.058 11.809 8.568 1.00 0.00 C ATOM 731 OD1 ASP A 51 -7.440 12.922 8.146 1.00 0.00 O ATOM 732 OD2 ASP A 51 -6.388 11.666 9.611 1.00 0.00 O ATOM 0 H ASP A 51 -8.236 8.875 5.958 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.854 11.684 6.615 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -8.097 9.949 8.369 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.531 9.984 7.582 1.00 0.00 H new ATOM 737 N GLN A 52 -6.957 12.770 5.391 1.00 0.00 N ATOM 738 CA GLN A 52 -6.009 13.408 4.485 1.00 0.00 C ATOM 739 C GLN A 52 -4.595 12.889 4.724 1.00 0.00 C ATOM 740 O GLN A 52 -3.770 12.862 3.810 1.00 0.00 O ATOM 741 CB GLN A 52 -6.044 14.927 4.664 1.00 0.00 C ATOM 742 CG GLN A 52 -7.432 15.526 4.501 1.00 0.00 C ATOM 743 CD GLN A 52 -7.441 17.031 4.680 1.00 0.00 C ATOM 744 OE1 GLN A 52 -6.559 17.733 4.185 1.00 0.00 O ATOM 745 NE2 GLN A 52 -8.443 17.537 5.390 1.00 0.00 N ATOM 0 H GLN A 52 -7.506 13.420 5.953 1.00 0.00 H new ATOM 0 HA GLN A 52 -6.299 13.163 3.463 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -5.663 15.177 5.654 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -5.372 15.386 3.939 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.817 15.279 3.511 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.107 15.073 5.227 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -9.153 16.919 5.782 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -8.502 18.544 5.543 1.00 0.00 H new ATOM 754 N ARG A 53 -4.321 12.477 5.958 1.00 0.00 N ATOM 755 CA ARG A 53 -3.006 11.961 6.317 1.00 0.00 C ATOM 756 C ARG A 53 -2.736 10.629 5.621 1.00 0.00 C ATOM 757 O ARG A 53 -1.585 10.262 5.385 1.00 0.00 O ATOM 758 CB ARG A 53 -2.899 11.787 7.833 1.00 0.00 C ATOM 759 CG ARG A 53 -2.097 12.882 8.516 1.00 0.00 C ATOM 760 CD ARG A 53 -1.818 12.543 9.972 1.00 0.00 C ATOM 761 NE ARG A 53 -1.812 13.732 10.820 1.00 0.00 N ATOM 762 CZ ARG A 53 -1.893 13.690 12.145 1.00 0.00 C ATOM 763 NH1 ARG A 53 -1.986 12.524 12.770 1.00 0.00 N ATOM 764 NH2 ARG A 53 -1.882 14.815 12.848 1.00 0.00 N ATOM 0 H ARG A 53 -4.993 12.491 6.726 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.258 12.682 5.987 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.902 11.763 8.259 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -2.438 10.823 8.048 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -1.154 13.027 7.988 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.643 13.824 8.459 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.573 11.845 10.333 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.855 12.038 10.048 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.742 14.645 10.370 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.995 11.657 12.233 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.048 12.494 13.788 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.811 15.714 12.371 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -1.944 14.781 13.866 1.00 0.00 H new ATOM 778 N PHE A 54 -3.806 9.911 5.295 1.00 0.00 N ATOM 779 CA PHE A 54 -3.685 8.620 4.628 1.00 0.00 C ATOM 780 C PHE A 54 -4.347 8.654 3.254 1.00 0.00 C ATOM 781 O PHE A 54 -5.265 7.882 2.977 1.00 0.00 O ATOM 782 CB PHE A 54 -4.316 7.519 5.483 1.00 0.00 C ATOM 783 CG PHE A 54 -3.630 7.319 6.805 1.00 0.00 C ATOM 784 CD1 PHE A 54 -3.921 8.140 7.883 1.00 0.00 C ATOM 785 CD2 PHE A 54 -2.694 6.311 6.969 1.00 0.00 C ATOM 786 CE1 PHE A 54 -3.291 7.959 9.099 1.00 0.00 C ATOM 787 CE2 PHE A 54 -2.061 6.125 8.183 1.00 0.00 C ATOM 788 CZ PHE A 54 -2.360 6.949 9.250 1.00 0.00 C ATOM 0 H PHE A 54 -4.766 10.201 5.482 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.625 8.405 4.496 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -5.364 7.763 5.660 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -4.296 6.582 4.927 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -4.649 8.930 7.771 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.456 5.663 6.138 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -3.526 8.606 9.931 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.333 5.336 8.297 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.867 6.804 10.200 1.00 0.00 H new ATOM 798 N GLU A 55 -3.874 9.554 2.398 1.00 0.00 N ATOM 799 CA GLU A 55 -4.422 9.690 1.053 1.00 0.00 C ATOM 800 C GLU A 55 -3.582 8.913 0.043 1.00 0.00 C ATOM 801 O GLU A 55 -4.087 8.462 -0.985 1.00 0.00 O ATOM 802 CB GLU A 55 -4.487 11.165 0.651 1.00 0.00 C ATOM 803 CG GLU A 55 -3.159 11.892 0.788 1.00 0.00 C ATOM 804 CD GLU A 55 -3.226 13.324 0.294 1.00 0.00 C ATOM 805 OE1 GLU A 55 -3.975 13.585 -0.670 1.00 0.00 O ATOM 806 OE2 GLU A 55 -2.529 14.184 0.873 1.00 0.00 O ATOM 0 H GLU A 55 -3.113 10.199 2.611 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.431 9.277 1.056 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.826 11.237 -0.382 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.232 11.668 1.267 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -2.852 11.886 1.834 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.394 11.353 0.228 1.00 0.00 H new ATOM 813 N PHE A 56 -2.296 8.761 0.344 1.00 0.00 N ATOM 814 CA PHE A 56 -1.385 8.040 -0.538 1.00 0.00 C ATOM 815 C PHE A 56 -1.878 6.617 -0.784 1.00 0.00 C ATOM 816 O PHE A 56 -1.567 6.008 -1.808 1.00 0.00 O ATOM 817 CB PHE A 56 0.021 8.008 0.064 1.00 0.00 C ATOM 818 CG PHE A 56 0.087 7.320 1.398 1.00 0.00 C ATOM 819 CD1 PHE A 56 -0.118 8.031 2.570 1.00 0.00 C ATOM 820 CD2 PHE A 56 0.352 5.963 1.481 1.00 0.00 C ATOM 821 CE1 PHE A 56 -0.057 7.401 3.798 1.00 0.00 C ATOM 822 CE2 PHE A 56 0.413 5.327 2.707 1.00 0.00 C ATOM 823 CZ PHE A 56 0.207 6.047 3.867 1.00 0.00 C ATOM 0 H PHE A 56 -1.862 9.127 1.191 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.352 8.564 -1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.693 7.503 -0.630 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.384 9.030 0.173 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.328 9.089 2.523 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.513 5.395 0.577 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.216 7.967 4.704 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.621 4.269 2.757 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.252 5.553 4.826 1.00 0.00 H new ATOM 833 N LEU A 57 -2.649 6.093 0.163 1.00 0.00 N ATOM 834 CA LEU A 57 -3.186 4.741 0.050 1.00 0.00 C ATOM 835 C LEU A 57 -4.237 4.663 -1.052 1.00 0.00 C ATOM 836 O LEU A 57 -4.468 3.600 -1.628 1.00 0.00 O ATOM 837 CB LEU A 57 -3.793 4.300 1.383 1.00 0.00 C ATOM 838 CG LEU A 57 -2.825 3.674 2.387 1.00 0.00 C ATOM 839 CD1 LEU A 57 -3.288 3.940 3.812 1.00 0.00 C ATOM 840 CD2 LEU A 57 -2.692 2.178 2.139 1.00 0.00 C ATOM 0 H LEU A 57 -2.916 6.583 1.017 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.366 4.071 -0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.260 5.167 1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.587 3.582 1.178 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.846 4.133 2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.587 3.487 4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.331 5.015 3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.278 3.509 3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.999 1.749 2.863 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.667 1.703 2.245 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.314 2.009 1.131 1.00 0.00 H new ATOM 852 N GLN A 58 -4.870 5.795 -1.341 1.00 0.00 N ATOM 853 CA GLN A 58 -5.896 5.854 -2.375 1.00 0.00 C ATOM 854 C GLN A 58 -5.367 5.309 -3.698 1.00 0.00 C ATOM 855 O GLN A 58 -4.166 5.327 -3.969 1.00 0.00 O ATOM 856 CB GLN A 58 -6.381 7.293 -2.561 1.00 0.00 C ATOM 857 CG GLN A 58 -7.119 7.847 -1.352 1.00 0.00 C ATOM 858 CD GLN A 58 -8.520 7.285 -1.217 1.00 0.00 C ATOM 859 OE1 GLN A 58 -9.117 6.831 -2.193 1.00 0.00 O ATOM 860 NE2 GLN A 58 -9.055 7.312 -0.001 1.00 0.00 N ATOM 0 H GLN A 58 -4.690 6.684 -0.874 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.734 5.234 -2.056 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.524 7.931 -2.777 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -7.039 7.337 -3.429 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -6.552 7.620 -0.449 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.173 8.933 -1.430 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -8.525 7.697 0.781 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -9.995 6.947 0.151 1.00 0.00 H new ATOM 869 N PRO A 59 -6.283 4.813 -4.542 1.00 0.00 N ATOM 870 CA PRO A 59 -5.933 4.253 -5.851 1.00 0.00 C ATOM 871 C PRO A 59 -5.465 5.322 -6.832 1.00 0.00 C ATOM 872 O PRO A 59 -4.434 5.169 -7.487 1.00 0.00 O ATOM 873 CB PRO A 59 -7.243 3.624 -6.330 1.00 0.00 C ATOM 874 CG PRO A 59 -8.310 4.384 -5.621 1.00 0.00 C ATOM 875 CD PRO A 59 -7.732 4.760 -4.285 1.00 0.00 C ATOM 0 HA PRO A 59 -5.105 3.547 -5.784 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.350 3.707 -7.412 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.285 2.562 -6.086 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.598 5.271 -6.185 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.207 3.777 -5.501 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.114 5.720 -3.938 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.978 4.024 -3.520 1.00 0.00 H new ATOM 883 N TRP A 60 -6.229 6.404 -6.929 1.00 0.00 N ATOM 884 CA TRP A 60 -5.892 7.500 -7.831 1.00 0.00 C ATOM 885 C TRP A 60 -4.522 8.079 -7.495 1.00 0.00 C ATOM 886 O TRP A 60 -3.786 8.514 -8.382 1.00 0.00 O ATOM 887 CB TRP A 60 -6.956 8.596 -7.755 1.00 0.00 C ATOM 888 CG TRP A 60 -7.120 9.171 -6.381 1.00 0.00 C ATOM 889 CD1 TRP A 60 -7.974 8.736 -5.408 1.00 0.00 C ATOM 890 CD2 TRP A 60 -6.413 10.286 -5.829 1.00 0.00 C ATOM 891 NE1 TRP A 60 -7.840 9.515 -4.283 1.00 0.00 N ATOM 892 CE2 TRP A 60 -6.888 10.472 -4.516 1.00 0.00 C ATOM 893 CE3 TRP A 60 -5.423 11.145 -6.314 1.00 0.00 C ATOM 894 CZ2 TRP A 60 -6.407 11.482 -3.686 1.00 0.00 C ATOM 895 CZ3 TRP A 60 -4.947 12.147 -5.490 1.00 0.00 C ATOM 896 CH2 TRP A 60 -5.438 12.308 -4.188 1.00 0.00 C ATOM 0 H TRP A 60 -7.086 6.546 -6.394 1.00 0.00 H new ATOM 0 HA TRP A 60 -5.860 7.105 -8.847 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.693 9.396 -8.447 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.911 8.189 -8.087 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.654 7.903 -5.508 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -8.364 9.399 -3.416 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -5.037 11.028 -7.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -6.785 11.609 -2.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -4.183 12.817 -5.856 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -5.044 13.100 -3.568 1.00 0.00 H new ATOM 907 N HIS A 61 -4.185 8.083 -6.209 1.00 0.00 N ATOM 908 CA HIS A 61 -2.902 8.609 -5.757 1.00 0.00 C ATOM 909 C HIS A 61 -1.746 7.876 -6.431 1.00 0.00 C ATOM 910 O HIS A 61 -1.862 6.701 -6.776 1.00 0.00 O ATOM 911 CB HIS A 61 -2.783 8.485 -4.238 1.00 0.00 C ATOM 912 CG HIS A 61 -2.352 9.752 -3.565 1.00 0.00 C ATOM 913 ND1 HIS A 61 -1.086 10.282 -3.700 1.00 0.00 N ATOM 914 CD2 HIS A 61 -3.027 10.595 -2.750 1.00 0.00 C ATOM 915 CE1 HIS A 61 -1.001 11.396 -2.996 1.00 0.00 C ATOM 916 NE2 HIS A 61 -2.165 11.609 -2.409 1.00 0.00 N ATOM 0 H HIS A 61 -4.782 7.728 -5.462 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.852 9.662 -6.033 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -3.746 8.176 -3.830 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.069 7.696 -4.001 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -0.333 9.877 -4.256 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -4.052 10.490 -2.428 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.128 12.026 -2.914 1.00 0.00 H new ATOM 924 N GLN A 62 -0.633 8.579 -6.616 1.00 0.00 N ATOM 925 CA GLN A 62 0.542 7.995 -7.250 1.00 0.00 C ATOM 926 C GLN A 62 1.426 7.297 -6.222 1.00 0.00 C ATOM 927 O GLN A 62 2.014 6.252 -6.500 1.00 0.00 O ATOM 928 CB GLN A 62 1.344 9.074 -7.980 1.00 0.00 C ATOM 929 CG GLN A 62 1.784 10.218 -7.080 1.00 0.00 C ATOM 930 CD GLN A 62 2.605 11.258 -7.817 1.00 0.00 C ATOM 931 OE1 GLN A 62 3.703 11.615 -7.391 1.00 0.00 O ATOM 932 NE2 GLN A 62 2.075 11.750 -8.931 1.00 0.00 N ATOM 0 H GLN A 62 -0.521 9.553 -6.336 1.00 0.00 H new ATOM 0 HA GLN A 62 0.202 7.254 -7.973 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.225 8.618 -8.431 1.00 0.00 H new ATOM 0 HB3 GLN A 62 0.741 9.475 -8.795 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.904 10.695 -6.648 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.369 9.819 -6.251 1.00 0.00 H new ATOM 0 HE21 GLN A 62 1.161 11.425 -9.248 1.00 0.00 H new ATOM 0 HE22 GLN A 62 2.582 12.452 -9.470 1.00 0.00 H new ATOM 941 N TYR A 63 1.515 7.882 -5.032 1.00 0.00 N ATOM 942 CA TYR A 63 2.330 7.318 -3.962 1.00 0.00 C ATOM 943 C TYR A 63 1.911 5.883 -3.657 1.00 0.00 C ATOM 944 O TYR A 63 2.707 5.082 -3.170 1.00 0.00 O ATOM 945 CB TYR A 63 2.215 8.174 -2.700 1.00 0.00 C ATOM 946 CG TYR A 63 2.819 9.552 -2.846 1.00 0.00 C ATOM 947 CD1 TYR A 63 4.051 9.730 -3.464 1.00 0.00 C ATOM 948 CD2 TYR A 63 2.159 10.676 -2.365 1.00 0.00 C ATOM 949 CE1 TYR A 63 4.607 10.987 -3.599 1.00 0.00 C ATOM 950 CE2 TYR A 63 2.708 11.937 -2.497 1.00 0.00 C ATOM 951 CZ TYR A 63 3.932 12.088 -3.114 1.00 0.00 C ATOM 952 OH TYR A 63 4.482 13.342 -3.246 1.00 0.00 O ATOM 0 H TYR A 63 1.033 8.746 -4.784 1.00 0.00 H new ATOM 0 HA TYR A 63 3.368 7.311 -4.295 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.163 8.274 -2.434 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.705 7.657 -1.875 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.583 8.871 -3.845 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.201 10.562 -1.880 1.00 0.00 H new ATOM 0 HE1 TYR A 63 5.566 11.107 -4.082 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.181 12.800 -2.119 1.00 0.00 H new ATOM 0 HH TYR A 63 3.879 14.007 -2.853 1.00 0.00 H new ATOM 962 N ASN A 64 0.653 5.566 -3.949 1.00 0.00 N ATOM 963 CA ASN A 64 0.126 4.228 -3.707 1.00 0.00 C ATOM 964 C ASN A 64 1.028 3.167 -4.331 1.00 0.00 C ATOM 965 O ASN A 64 1.122 2.046 -3.832 1.00 0.00 O ATOM 966 CB ASN A 64 -1.291 4.106 -4.270 1.00 0.00 C ATOM 967 CG ASN A 64 -1.889 2.732 -4.036 1.00 0.00 C ATOM 968 OD1 ASN A 64 -2.026 1.936 -4.965 1.00 0.00 O ATOM 969 ND2 ASN A 64 -2.250 2.448 -2.790 1.00 0.00 N ATOM 0 H ASN A 64 -0.020 6.217 -4.353 1.00 0.00 H new ATOM 0 HA ASN A 64 0.096 4.065 -2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -1.929 4.860 -3.809 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -1.273 4.314 -5.340 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.659 1.539 -2.572 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -2.118 3.138 -2.051 1.00 0.00 H new ATOM 976 N ALA A 65 1.688 3.530 -5.426 1.00 0.00 N ATOM 977 CA ALA A 65 2.583 2.611 -6.118 1.00 0.00 C ATOM 978 C ALA A 65 3.786 2.259 -5.249 1.00 0.00 C ATOM 979 O ALA A 65 4.228 1.110 -5.219 1.00 0.00 O ATOM 980 CB ALA A 65 3.041 3.213 -7.438 1.00 0.00 C ATOM 0 H ALA A 65 1.620 4.454 -5.853 1.00 0.00 H new ATOM 0 HA ALA A 65 2.033 1.692 -6.322 1.00 0.00 H new ATOM 0 HB1 ALA A 65 3.709 2.516 -7.944 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.174 3.408 -8.069 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.569 4.148 -7.248 1.00 0.00 H new ATOM 986 N TYR A 66 4.313 3.254 -4.545 1.00 0.00 N ATOM 987 CA TYR A 66 5.468 3.050 -3.678 1.00 0.00 C ATOM 988 C TYR A 66 5.097 2.195 -2.470 1.00 0.00 C ATOM 989 O TYR A 66 5.933 1.472 -1.927 1.00 0.00 O ATOM 990 CB TYR A 66 6.026 4.396 -3.212 1.00 0.00 C ATOM 991 CG TYR A 66 7.136 4.270 -2.193 1.00 0.00 C ATOM 992 CD1 TYR A 66 6.852 4.204 -0.834 1.00 0.00 C ATOM 993 CD2 TYR A 66 8.467 4.219 -2.587 1.00 0.00 C ATOM 994 CE1 TYR A 66 7.862 4.090 0.102 1.00 0.00 C ATOM 995 CE2 TYR A 66 9.483 4.104 -1.659 1.00 0.00 C ATOM 996 CZ TYR A 66 9.176 4.040 -0.316 1.00 0.00 C ATOM 997 OH TYR A 66 10.186 3.926 0.613 1.00 0.00 O ATOM 0 H TYR A 66 3.959 4.210 -4.557 1.00 0.00 H new ATOM 0 HA TYR A 66 6.233 2.526 -4.251 1.00 0.00 H new ATOM 0 HB2 TYR A 66 6.399 4.945 -4.077 1.00 0.00 H new ATOM 0 HB3 TYR A 66 5.216 4.987 -2.784 1.00 0.00 H new ATOM 0 HD1 TYR A 66 5.824 4.242 -0.504 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.712 4.270 -3.638 1.00 0.00 H new ATOM 0 HE1 TYR A 66 7.624 4.040 1.154 1.00 0.00 H new ATOM 0 HE2 TYR A 66 10.512 4.064 -1.983 1.00 0.00 H new ATOM 0 HH TYR A 66 11.052 3.903 0.154 1.00 0.00 H new ATOM 1007 N TYR A 67 3.838 2.282 -2.056 1.00 0.00 N ATOM 1008 CA TYR A 67 3.356 1.518 -0.911 1.00 0.00 C ATOM 1009 C TYR A 67 3.285 0.030 -1.240 1.00 0.00 C ATOM 1010 O TYR A 67 3.587 -0.817 -0.400 1.00 0.00 O ATOM 1011 CB TYR A 67 1.978 2.023 -0.479 1.00 0.00 C ATOM 1012 CG TYR A 67 1.322 1.162 0.576 1.00 0.00 C ATOM 1013 CD1 TYR A 67 1.695 1.259 1.911 1.00 0.00 C ATOM 1014 CD2 TYR A 67 0.328 0.252 0.239 1.00 0.00 C ATOM 1015 CE1 TYR A 67 1.098 0.474 2.879 1.00 0.00 C ATOM 1016 CE2 TYR A 67 -0.275 -0.537 1.199 1.00 0.00 C ATOM 1017 CZ TYR A 67 0.114 -0.423 2.518 1.00 0.00 C ATOM 1018 OH TYR A 67 -0.484 -1.206 3.479 1.00 0.00 O ATOM 0 H TYR A 67 3.133 2.873 -2.496 1.00 0.00 H new ATOM 0 HA TYR A 67 4.060 1.657 -0.091 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.076 3.039 -0.097 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.328 2.072 -1.352 1.00 0.00 H new ATOM 0 HD1 TYR A 67 2.465 1.960 2.197 1.00 0.00 H new ATOM 0 HD2 TYR A 67 0.021 0.160 -0.792 1.00 0.00 H new ATOM 0 HE1 TYR A 67 1.400 0.562 3.912 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.046 -1.239 0.919 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.156 -1.782 3.059 1.00 0.00 H new ATOM 1028 N GLU A 68 2.884 -0.279 -2.469 1.00 0.00 N ATOM 1029 CA GLU A 68 2.772 -1.665 -2.910 1.00 0.00 C ATOM 1030 C GLU A 68 4.131 -2.358 -2.872 1.00 0.00 C ATOM 1031 O GLU A 68 4.228 -3.539 -2.538 1.00 0.00 O ATOM 1032 CB GLU A 68 2.195 -1.728 -4.325 1.00 0.00 C ATOM 1033 CG GLU A 68 0.677 -1.673 -4.366 1.00 0.00 C ATOM 1034 CD GLU A 68 0.055 -2.994 -4.775 1.00 0.00 C ATOM 1035 OE1 GLU A 68 0.116 -3.331 -5.976 1.00 0.00 O ATOM 1036 OE2 GLU A 68 -0.491 -3.691 -3.895 1.00 0.00 O ATOM 0 H GLU A 68 2.631 0.411 -3.177 1.00 0.00 H new ATOM 0 HA GLU A 68 2.099 -2.184 -2.228 1.00 0.00 H new ATOM 0 HB2 GLU A 68 2.596 -0.900 -4.909 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.530 -2.648 -4.804 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.301 -1.388 -3.383 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.364 -0.897 -5.065 1.00 0.00 H new ATOM 1043 N PHE A 69 5.178 -1.616 -3.217 1.00 0.00 N ATOM 1044 CA PHE A 69 6.531 -2.159 -3.224 1.00 0.00 C ATOM 1045 C PHE A 69 7.021 -2.416 -1.802 1.00 0.00 C ATOM 1046 O PHE A 69 7.376 -3.541 -1.448 1.00 0.00 O ATOM 1047 CB PHE A 69 7.485 -1.199 -3.938 1.00 0.00 C ATOM 1048 CG PHE A 69 8.924 -1.626 -3.874 1.00 0.00 C ATOM 1049 CD1 PHE A 69 9.391 -2.656 -4.674 1.00 0.00 C ATOM 1050 CD2 PHE A 69 9.809 -0.996 -3.013 1.00 0.00 C ATOM 1051 CE1 PHE A 69 10.715 -3.051 -4.618 1.00 0.00 C ATOM 1052 CE2 PHE A 69 11.133 -1.386 -2.953 1.00 0.00 C ATOM 1053 CZ PHE A 69 11.586 -2.415 -3.755 1.00 0.00 C ATOM 0 H PHE A 69 5.115 -0.637 -3.495 1.00 0.00 H new ATOM 0 HA PHE A 69 6.512 -3.108 -3.760 1.00 0.00 H new ATOM 0 HB2 PHE A 69 7.186 -1.112 -4.983 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.388 -0.208 -3.496 1.00 0.00 H new ATOM 0 HD1 PHE A 69 8.713 -3.156 -5.349 1.00 0.00 H new ATOM 0 HD2 PHE A 69 9.460 -0.192 -2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.067 -3.855 -5.247 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.813 -0.886 -2.279 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.620 -2.722 -3.707 1.00 0.00 H new ATOM 1063 N LYS A 70 7.039 -1.364 -0.989 1.00 0.00 N ATOM 1064 CA LYS A 70 7.485 -1.474 0.395 1.00 0.00 C ATOM 1065 C LYS A 70 6.729 -2.580 1.124 1.00 0.00 C ATOM 1066 O LYS A 70 7.287 -3.268 1.978 1.00 0.00 O ATOM 1067 CB LYS A 70 7.288 -0.142 1.122 1.00 0.00 C ATOM 1068 CG LYS A 70 8.379 0.167 2.132 1.00 0.00 C ATOM 1069 CD LYS A 70 9.684 0.537 1.448 1.00 0.00 C ATOM 1070 CE LYS A 70 10.849 0.527 2.426 1.00 0.00 C ATOM 1071 NZ LYS A 70 12.155 0.358 1.731 1.00 0.00 N ATOM 0 H LYS A 70 6.750 -0.426 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 70 8.546 -1.726 0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.248 0.661 0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.325 -0.155 1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.059 0.987 2.775 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.537 -0.699 2.775 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.882 -0.164 0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 70 9.593 1.526 0.999 1.00 0.00 H new ATOM 0 HE2 LYS A 70 10.856 1.459 2.992 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.713 -0.281 3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 12.923 0.356 2.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 12.158 -0.543 1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 12.297 1.143 1.063 1.00 0.00 H new ATOM 1085 N LYS A 71 5.456 -2.746 0.781 1.00 0.00 N ATOM 1086 CA LYS A 71 4.623 -3.770 1.400 1.00 0.00 C ATOM 1087 C LYS A 71 5.122 -5.166 1.043 1.00 0.00 C ATOM 1088 O LYS A 71 5.325 -6.005 1.920 1.00 0.00 O ATOM 1089 CB LYS A 71 3.167 -3.609 0.959 1.00 0.00 C ATOM 1090 CG LYS A 71 2.215 -4.580 1.635 1.00 0.00 C ATOM 1091 CD LYS A 71 0.795 -4.041 1.661 1.00 0.00 C ATOM 1092 CE LYS A 71 0.084 -4.281 0.338 1.00 0.00 C ATOM 1093 NZ LYS A 71 -1.373 -4.529 0.528 1.00 0.00 N ATOM 0 H LYS A 71 4.978 -2.184 0.077 1.00 0.00 H new ATOM 0 HA LYS A 71 4.684 -3.647 2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.843 -2.590 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 71 3.106 -3.746 -0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.233 -5.535 1.109 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.551 -4.771 2.654 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.238 -4.519 2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.814 -2.973 1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 71 0.224 -3.417 -0.311 1.00 0.00 H new ATOM 0 HE3 LYS A 71 0.535 -5.135 -0.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -1.716 -5.169 -0.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -1.533 -4.964 1.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -1.889 -3.627 0.474 1.00 0.00 H new ATOM 1107 N GLN A 72 5.319 -5.407 -0.249 1.00 0.00 N ATOM 1108 CA GLN A 72 5.795 -6.702 -0.721 1.00 0.00 C ATOM 1109 C GLN A 72 7.118 -7.069 -0.058 1.00 0.00 C ATOM 1110 O GLN A 72 7.365 -8.235 0.254 1.00 0.00 O ATOM 1111 CB GLN A 72 5.960 -6.685 -2.242 1.00 0.00 C ATOM 1112 CG GLN A 72 6.113 -8.068 -2.853 1.00 0.00 C ATOM 1113 CD GLN A 72 7.404 -8.223 -3.632 1.00 0.00 C ATOM 1114 OE1 GLN A 72 8.329 -8.908 -3.193 1.00 0.00 O ATOM 1115 NE2 GLN A 72 7.474 -7.586 -4.795 1.00 0.00 N ATOM 0 H GLN A 72 5.156 -4.723 -0.988 1.00 0.00 H new ATOM 0 HA GLN A 72 5.053 -7.454 -0.452 1.00 0.00 H new ATOM 0 HB2 GLN A 72 5.095 -6.194 -2.687 1.00 0.00 H new ATOM 0 HB3 GLN A 72 6.834 -6.085 -2.498 1.00 0.00 H new ATOM 0 HG2 GLN A 72 6.079 -8.816 -2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 72 5.269 -8.264 -3.514 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.683 -7.029 -5.120 1.00 0.00 H new ATOM 0 HE22 GLN A 72 8.318 -7.653 -5.363 1.00 0.00 H new ATOM 1124 N PHE A 73 7.967 -6.069 0.154 1.00 0.00 N ATOM 1125 CA PHE A 73 9.266 -6.288 0.779 1.00 0.00 C ATOM 1126 C PHE A 73 9.104 -6.842 2.191 1.00 0.00 C ATOM 1127 O PHE A 73 9.669 -7.882 2.530 1.00 0.00 O ATOM 1128 CB PHE A 73 10.062 -4.981 0.820 1.00 0.00 C ATOM 1129 CG PHE A 73 11.375 -5.102 1.540 1.00 0.00 C ATOM 1130 CD1 PHE A 73 12.487 -5.623 0.897 1.00 0.00 C ATOM 1131 CD2 PHE A 73 11.497 -4.695 2.858 1.00 0.00 C ATOM 1132 CE1 PHE A 73 13.696 -5.735 1.557 1.00 0.00 C ATOM 1133 CE2 PHE A 73 12.704 -4.805 3.523 1.00 0.00 C ATOM 1134 CZ PHE A 73 13.805 -5.325 2.871 1.00 0.00 C ATOM 0 H PHE A 73 7.779 -5.099 -0.098 1.00 0.00 H new ATOM 0 HA PHE A 73 9.810 -7.019 0.181 1.00 0.00 H new ATOM 0 HB2 PHE A 73 10.246 -4.644 -0.200 1.00 0.00 H new ATOM 0 HB3 PHE A 73 9.460 -4.213 1.305 1.00 0.00 H new ATOM 0 HD1 PHE A 73 12.408 -5.945 -0.131 1.00 0.00 H new ATOM 0 HD2 PHE A 73 10.639 -4.287 3.372 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.555 -6.143 1.045 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.786 -4.485 4.551 1.00 0.00 H new ATOM 0 HZ PHE A 73 14.749 -5.411 3.388 1.00 0.00 H new ATOM 1144 N PHE A 74 8.328 -6.141 3.011 1.00 0.00 N ATOM 1145 CA PHE A 74 8.092 -6.561 4.387 1.00 0.00 C ATOM 1146 C PHE A 74 7.353 -7.895 4.429 1.00 0.00 C ATOM 1147 O PHE A 74 7.530 -8.688 5.355 1.00 0.00 O ATOM 1148 CB PHE A 74 7.290 -5.496 5.137 1.00 0.00 C ATOM 1149 CG PHE A 74 8.068 -4.241 5.411 1.00 0.00 C ATOM 1150 CD1 PHE A 74 9.261 -4.289 6.113 1.00 0.00 C ATOM 1151 CD2 PHE A 74 7.605 -3.013 4.967 1.00 0.00 C ATOM 1152 CE1 PHE A 74 9.980 -3.136 6.367 1.00 0.00 C ATOM 1153 CE2 PHE A 74 8.320 -1.856 5.217 1.00 0.00 C ATOM 1154 CZ PHE A 74 9.508 -1.918 5.918 1.00 0.00 C ATOM 0 H PHE A 74 7.852 -5.279 2.746 1.00 0.00 H new ATOM 0 HA PHE A 74 9.059 -6.687 4.874 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.403 -5.244 4.556 1.00 0.00 H new ATOM 0 HB3 PHE A 74 6.943 -5.913 6.083 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.634 -5.239 6.466 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.676 -2.959 4.420 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.909 -3.187 6.915 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.950 -0.905 4.864 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.067 -1.015 6.115 1.00 0.00 H new ATOM 1164 N LEU A 75 6.523 -8.136 3.420 1.00 0.00 N ATOM 1165 CA LEU A 75 5.755 -9.374 3.340 1.00 0.00 C ATOM 1166 C LEU A 75 6.678 -10.577 3.167 1.00 0.00 C ATOM 1167 O LEU A 75 6.549 -11.576 3.873 1.00 0.00 O ATOM 1168 CB LEU A 75 4.762 -9.307 2.179 1.00 0.00 C ATOM 1169 CG LEU A 75 3.337 -8.887 2.539 1.00 0.00 C ATOM 1170 CD1 LEU A 75 2.518 -8.644 1.280 1.00 0.00 C ATOM 1171 CD2 LEU A 75 2.674 -9.941 3.413 1.00 0.00 C ATOM 0 H LEU A 75 6.365 -7.491 2.646 1.00 0.00 H new ATOM 0 HA LEU A 75 5.205 -9.493 4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.149 -8.609 1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.722 -10.287 1.705 1.00 0.00 H new ATOM 0 HG LEU A 75 3.385 -7.955 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.506 -8.346 1.556 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.982 -7.852 0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.478 -9.559 0.690 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.660 -9.625 3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.638 -10.889 2.876 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.248 -10.066 4.331 1.00 0.00 H new