USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=9 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= -0.407 X(o=-0.41,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN :FLIP amide:sc= -0.123 F(o=-0.75,f=-0.12) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 67:sc= 0.164 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= -0.113 (180deg=-0.113) USER MOD Single : A 50 ASN : amide:sc= 0.862 K(o=0.86,f=-0.0059) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.295 X(o=-0.29,f=-0.35) USER MOD Single : A 61 HIS : no HE2:sc= -2.71 X(o=-2.7,f=-2.9) USER MOD Single : A 62 GLN : amide:sc= -0.123 K(o=-0.12,f=-1.6) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.464 X(o=-0.46,f=-0.022) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= -0.376 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 166:sc= -0.741 (180deg=-0.829) USER MOD Single : A 72 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.0014) USER MOD ----------------------------------------------------------------- ATOM 180 N ILE A 17 7.434 3.698 -10.258 1.00 0.00 N ATOM 181 CA ILE A 17 7.249 4.287 -8.938 1.00 0.00 C ATOM 182 C ILE A 17 7.945 5.640 -8.837 1.00 0.00 C ATOM 183 O ILE A 17 9.005 5.849 -9.428 1.00 0.00 O ATOM 184 CB ILE A 17 7.785 3.362 -7.829 1.00 0.00 C ATOM 185 CG1 ILE A 17 7.134 1.981 -7.927 1.00 0.00 C ATOM 186 CG2 ILE A 17 7.534 3.976 -6.460 1.00 0.00 C ATOM 187 CD1 ILE A 17 7.724 0.965 -6.975 1.00 0.00 C ATOM 0 HA ILE A 17 6.176 4.422 -8.800 1.00 0.00 H new ATOM 0 HB ILE A 17 8.861 3.246 -7.962 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.067 2.077 -7.727 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.236 1.612 -8.948 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.918 3.311 -5.687 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.041 4.939 -6.395 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.463 4.119 -6.316 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.214 0.010 -7.100 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.786 0.840 -7.188 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.598 1.312 -5.949 1.00 0.00 H new ATOM 199 N ILE A 18 7.343 6.554 -8.083 1.00 0.00 N ATOM 200 CA ILE A 18 7.907 7.885 -7.902 1.00 0.00 C ATOM 201 C ILE A 18 8.443 8.068 -6.486 1.00 0.00 C ATOM 202 O ILE A 18 7.784 7.742 -5.499 1.00 0.00 O ATOM 203 CB ILE A 18 6.864 8.982 -8.189 1.00 0.00 C ATOM 204 CG1 ILE A 18 6.292 8.816 -9.599 1.00 0.00 C ATOM 205 CG2 ILE A 18 7.486 10.361 -8.023 1.00 0.00 C ATOM 206 CD1 ILE A 18 5.144 9.753 -9.899 1.00 0.00 C ATOM 0 H ILE A 18 6.465 6.397 -7.588 1.00 0.00 H new ATOM 0 HA ILE A 18 8.727 7.979 -8.613 1.00 0.00 H new ATOM 0 HB ILE A 18 6.049 8.884 -7.472 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.086 8.983 -10.327 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.954 7.788 -9.726 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.737 11.125 -8.229 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.850 10.476 -7.002 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.318 10.471 -8.719 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.789 9.580 -10.915 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.332 9.571 -9.195 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.482 10.785 -9.804 1.00 0.00 H new ATOM 218 N PRO A 19 9.669 8.603 -6.382 1.00 0.00 N ATOM 219 CA PRO A 19 10.321 8.843 -5.091 1.00 0.00 C ATOM 220 C PRO A 19 9.656 9.969 -4.307 1.00 0.00 C ATOM 221 O PRO A 19 9.839 11.152 -4.596 1.00 0.00 O ATOM 222 CB PRO A 19 11.748 9.234 -5.482 1.00 0.00 C ATOM 223 CG PRO A 19 11.626 9.784 -6.861 1.00 0.00 C ATOM 224 CD PRO A 19 10.513 9.015 -7.517 1.00 0.00 C ATOM 0 HA PRO A 19 10.267 7.972 -4.438 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.158 9.975 -4.795 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.415 8.373 -5.457 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.402 10.851 -6.837 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.559 9.666 -7.412 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.961 9.633 -8.225 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.890 8.155 -8.070 1.00 0.00 H new ATOM 232 N PRO A 20 8.864 9.596 -3.290 1.00 0.00 N ATOM 233 CA PRO A 20 8.157 10.560 -2.442 1.00 0.00 C ATOM 234 C PRO A 20 9.105 11.348 -1.545 1.00 0.00 C ATOM 235 O PRO A 20 10.280 11.011 -1.395 1.00 0.00 O ATOM 236 CB PRO A 20 7.231 9.679 -1.600 1.00 0.00 C ATOM 237 CG PRO A 20 7.901 8.349 -1.566 1.00 0.00 C ATOM 238 CD PRO A 20 8.600 8.204 -2.889 1.00 0.00 C ATOM 0 HA PRO A 20 7.632 11.313 -3.030 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.104 10.084 -0.596 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.238 9.611 -2.044 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.611 8.291 -0.741 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.175 7.550 -1.419 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.523 7.631 -2.795 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.976 7.687 -3.618 1.00 0.00 H new ATOM 246 N PRO A 21 8.585 12.422 -0.932 1.00 0.00 N ATOM 247 CA PRO A 21 9.368 13.279 -0.037 1.00 0.00 C ATOM 248 C PRO A 21 9.722 12.581 1.272 1.00 0.00 C ATOM 249 O PRO A 21 9.171 11.534 1.613 1.00 0.00 O ATOM 250 CB PRO A 21 8.437 14.465 0.224 1.00 0.00 C ATOM 251 CG PRO A 21 7.065 13.922 0.013 1.00 0.00 C ATOM 252 CD PRO A 21 7.193 12.882 -1.064 1.00 0.00 C ATOM 0 HA PRO A 21 10.325 13.560 -0.477 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.559 14.849 1.237 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.646 15.290 -0.457 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.672 13.486 0.932 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.375 14.711 -0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.485 12.066 -0.920 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.000 13.301 -2.052 1.00 0.00 H new ATOM 260 N PRO A 22 10.662 13.173 2.024 1.00 0.00 N ATOM 261 CA PRO A 22 11.109 12.625 3.308 1.00 0.00 C ATOM 262 C PRO A 22 10.038 12.732 4.388 1.00 0.00 C ATOM 263 O PRO A 22 10.153 12.124 5.453 1.00 0.00 O ATOM 264 CB PRO A 22 12.317 13.495 3.664 1.00 0.00 C ATOM 265 CG PRO A 22 12.081 14.781 2.949 1.00 0.00 C ATOM 266 CD PRO A 22 11.360 14.422 1.679 1.00 0.00 C ATOM 0 HA PRO A 22 11.338 11.562 3.240 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.391 13.648 4.741 1.00 0.00 H new ATOM 0 HB3 PRO A 22 13.249 13.029 3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.485 15.462 3.557 1.00 0.00 H new ATOM 0 HG3 PRO A 22 13.022 15.286 2.734 1.00 0.00 H new ATOM 0 HD2 PRO A 22 10.661 15.203 1.379 1.00 0.00 H new ATOM 0 HD3 PRO A 22 12.053 14.279 0.850 1.00 0.00 H new ATOM 274 N ASP A 23 8.997 13.508 4.108 1.00 0.00 N ATOM 275 CA ASP A 23 7.904 13.693 5.055 1.00 0.00 C ATOM 276 C ASP A 23 6.865 12.586 4.909 1.00 0.00 C ATOM 277 O ASP A 23 6.142 12.270 5.855 1.00 0.00 O ATOM 278 CB ASP A 23 7.246 15.058 4.847 1.00 0.00 C ATOM 279 CG ASP A 23 6.875 15.728 6.155 1.00 0.00 C ATOM 280 OD1 ASP A 23 6.543 15.006 7.119 1.00 0.00 O ATOM 281 OD2 ASP A 23 6.918 16.974 6.216 1.00 0.00 O ATOM 0 H ASP A 23 8.887 14.019 3.232 1.00 0.00 H new ATOM 0 HA ASP A 23 8.318 13.648 6.062 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.925 15.704 4.291 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.351 14.937 4.237 1.00 0.00 H new ATOM 286 N VAL A 24 6.794 12.000 3.718 1.00 0.00 N ATOM 287 CA VAL A 24 5.844 10.928 3.448 1.00 0.00 C ATOM 288 C VAL A 24 6.548 9.578 3.362 1.00 0.00 C ATOM 289 O VAL A 24 5.932 8.533 3.568 1.00 0.00 O ATOM 290 CB VAL A 24 5.073 11.178 2.138 1.00 0.00 C ATOM 291 CG1 VAL A 24 3.996 10.122 1.943 1.00 0.00 C ATOM 292 CG2 VAL A 24 4.470 12.574 2.134 1.00 0.00 C ATOM 0 H VAL A 24 7.384 12.250 2.924 1.00 0.00 H new ATOM 0 HA VAL A 24 5.138 10.914 4.279 1.00 0.00 H new ATOM 0 HB VAL A 24 5.772 11.107 1.305 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.462 10.315 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.457 9.135 1.899 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.296 10.158 2.778 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.929 12.734 1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.783 12.676 2.974 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.265 13.314 2.224 1.00 0.00 H new ATOM 302 N GLN A 25 7.841 9.610 3.056 1.00 0.00 N ATOM 303 CA GLN A 25 8.628 8.388 2.942 1.00 0.00 C ATOM 304 C GLN A 25 8.464 7.517 4.183 1.00 0.00 C ATOM 305 O GLN A 25 8.072 6.352 4.107 1.00 0.00 O ATOM 306 CB GLN A 25 10.105 8.726 2.733 1.00 0.00 C ATOM 307 CG GLN A 25 10.624 8.359 1.352 1.00 0.00 C ATOM 308 CD GLN A 25 12.138 8.363 1.277 1.00 0.00 C ATOM 309 OE1 GLN A 25 12.749 7.414 0.783 1.00 0.00 O ATOM 310 NE2 GLN A 25 12.753 9.432 1.768 1.00 0.00 N ATOM 0 H GLN A 25 8.365 10.468 2.883 1.00 0.00 H new ATOM 0 HA GLN A 25 8.264 7.830 2.079 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.251 9.794 2.895 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.698 8.206 3.485 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.253 7.371 1.080 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.226 9.062 0.620 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.207 10.195 2.168 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.771 9.490 1.745 1.00 0.00 H new ATOM 319 N PRO A 26 8.771 8.092 5.355 1.00 0.00 N ATOM 320 CA PRO A 26 8.666 7.386 6.636 1.00 0.00 C ATOM 321 C PRO A 26 7.218 7.121 7.034 1.00 0.00 C ATOM 322 O PRO A 26 6.946 6.311 7.920 1.00 0.00 O ATOM 323 CB PRO A 26 9.325 8.348 7.627 1.00 0.00 C ATOM 324 CG PRO A 26 9.172 9.694 7.007 1.00 0.00 C ATOM 325 CD PRO A 26 9.245 9.477 5.521 1.00 0.00 C ATOM 0 HA PRO A 26 9.136 6.403 6.599 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.841 8.304 8.603 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.375 8.100 7.781 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.222 10.148 7.289 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.959 10.369 7.342 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.616 10.184 4.980 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.261 9.602 5.146 1.00 0.00 H new ATOM 333 N VAL A 27 6.292 7.808 6.373 1.00 0.00 N ATOM 334 CA VAL A 27 4.871 7.645 6.656 1.00 0.00 C ATOM 335 C VAL A 27 4.293 6.452 5.903 1.00 0.00 C ATOM 336 O VAL A 27 3.295 5.865 6.322 1.00 0.00 O ATOM 337 CB VAL A 27 4.075 8.909 6.281 1.00 0.00 C ATOM 338 CG1 VAL A 27 2.592 8.707 6.553 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.605 10.117 7.040 1.00 0.00 C ATOM 0 H VAL A 27 6.501 8.483 5.637 1.00 0.00 H new ATOM 0 HA VAL A 27 4.780 7.472 7.728 1.00 0.00 H new ATOM 0 HB VAL A 27 4.202 9.094 5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.046 9.611 6.282 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.224 7.869 5.961 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.442 8.496 7.612 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.031 11.001 6.763 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.510 9.944 8.112 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.654 10.272 6.790 1.00 0.00 H new ATOM 349 N ILE A 28 4.927 6.099 4.790 1.00 0.00 N ATOM 350 CA ILE A 28 4.477 4.974 3.979 1.00 0.00 C ATOM 351 C ILE A 28 5.133 3.674 4.431 1.00 0.00 C ATOM 352 O ILE A 28 4.545 2.598 4.315 1.00 0.00 O ATOM 353 CB ILE A 28 4.782 5.199 2.487 1.00 0.00 C ATOM 354 CG1 ILE A 28 4.107 6.480 1.993 1.00 0.00 C ATOM 355 CG2 ILE A 28 4.324 4.002 1.667 1.00 0.00 C ATOM 356 CD1 ILE A 28 4.692 7.012 0.703 1.00 0.00 C ATOM 0 H ILE A 28 5.754 6.575 4.429 1.00 0.00 H new ATOM 0 HA ILE A 28 3.398 4.899 4.113 1.00 0.00 H new ATOM 0 HB ILE A 28 5.859 5.309 2.364 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.044 6.288 1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.191 7.246 2.764 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.546 4.176 0.614 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.847 3.108 2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.250 3.864 1.793 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.165 7.921 0.412 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.749 7.236 0.848 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.584 6.263 -0.082 1.00 0.00 H new ATOM 368 N ASP A 29 6.352 3.781 4.947 1.00 0.00 N ATOM 369 CA ASP A 29 7.087 2.613 5.420 1.00 0.00 C ATOM 370 C ASP A 29 6.521 2.115 6.746 1.00 0.00 C ATOM 371 O ASP A 29 6.380 0.911 6.960 1.00 0.00 O ATOM 372 CB ASP A 29 8.571 2.948 5.578 1.00 0.00 C ATOM 373 CG ASP A 29 9.403 1.734 5.942 1.00 0.00 C ATOM 374 OD1 ASP A 29 9.178 1.166 7.031 1.00 0.00 O ATOM 375 OD2 ASP A 29 10.279 1.352 5.138 1.00 0.00 O ATOM 0 H ASP A 29 6.852 4.664 5.049 1.00 0.00 H new ATOM 0 HA ASP A 29 6.978 1.821 4.679 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.945 3.375 4.648 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.688 3.710 6.349 1.00 0.00 H new ATOM 380 N LYS A 30 6.200 3.049 7.635 1.00 0.00 N ATOM 381 CA LYS A 30 5.649 2.706 8.941 1.00 0.00 C ATOM 382 C LYS A 30 4.423 1.811 8.796 1.00 0.00 C ATOM 383 O LYS A 30 4.164 0.954 9.642 1.00 0.00 O ATOM 384 CB LYS A 30 5.279 3.976 9.710 1.00 0.00 C ATOM 385 CG LYS A 30 5.582 3.898 11.196 1.00 0.00 C ATOM 386 CD LYS A 30 4.597 4.718 12.011 1.00 0.00 C ATOM 387 CE LYS A 30 5.300 5.815 12.796 1.00 0.00 C ATOM 388 NZ LYS A 30 4.490 6.269 13.961 1.00 0.00 N ATOM 0 H LYS A 30 6.312 4.050 7.475 1.00 0.00 H new ATOM 0 HA LYS A 30 6.411 2.160 9.498 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.819 4.820 9.282 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.216 4.176 9.575 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.547 2.858 11.521 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.595 4.256 11.381 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.855 5.162 11.347 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.059 4.065 12.698 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.266 5.450 13.145 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.498 6.662 12.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.003 7.017 14.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.578 6.641 13.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.322 5.467 14.601 1.00 0.00 H new ATOM 402 N LEU A 31 3.672 2.014 7.720 1.00 0.00 N ATOM 403 CA LEU A 31 2.473 1.223 7.463 1.00 0.00 C ATOM 404 C LEU A 31 2.817 -0.064 6.722 1.00 0.00 C ATOM 405 O LEU A 31 2.285 -1.131 7.029 1.00 0.00 O ATOM 406 CB LEU A 31 1.464 2.038 6.652 1.00 0.00 C ATOM 407 CG LEU A 31 -0.008 1.830 7.007 1.00 0.00 C ATOM 408 CD1 LEU A 31 -0.277 2.258 8.442 1.00 0.00 C ATOM 409 CD2 LEU A 31 -0.903 2.597 6.044 1.00 0.00 C ATOM 0 H LEU A 31 3.872 2.720 7.011 1.00 0.00 H new ATOM 0 HA LEU A 31 2.030 0.959 8.423 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.700 3.095 6.773 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.600 1.800 5.597 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.237 0.768 6.917 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.330 2.103 8.677 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.337 1.665 9.120 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.031 3.313 8.559 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.947 2.437 6.312 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.672 3.661 6.102 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.731 2.243 5.027 1.00 0.00 H new ATOM 421 N ALA A 32 3.713 0.043 5.746 1.00 0.00 N ATOM 422 CA ALA A 32 4.132 -1.113 4.964 1.00 0.00 C ATOM 423 C ALA A 32 4.651 -2.228 5.866 1.00 0.00 C ATOM 424 O ALA A 32 4.590 -3.405 5.511 1.00 0.00 O ATOM 425 CB ALA A 32 5.198 -0.710 3.955 1.00 0.00 C ATOM 0 H ALA A 32 4.162 0.919 5.478 1.00 0.00 H new ATOM 0 HA ALA A 32 3.262 -1.491 4.427 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.502 -1.583 3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.795 0.047 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.062 -0.305 4.481 1.00 0.00 H new ATOM 431 N GLU A 33 5.161 -1.849 7.034 1.00 0.00 N ATOM 432 CA GLU A 33 5.691 -2.818 7.986 1.00 0.00 C ATOM 433 C GLU A 33 4.583 -3.362 8.883 1.00 0.00 C ATOM 434 O GLU A 33 4.640 -4.506 9.334 1.00 0.00 O ATOM 435 CB GLU A 33 6.787 -2.179 8.841 1.00 0.00 C ATOM 436 CG GLU A 33 7.348 -3.107 9.905 1.00 0.00 C ATOM 437 CD GLU A 33 6.957 -2.689 11.309 1.00 0.00 C ATOM 438 OE1 GLU A 33 7.539 -1.708 11.820 1.00 0.00 O ATOM 439 OE2 GLU A 33 6.070 -3.341 11.897 1.00 0.00 O ATOM 0 H GLU A 33 5.218 -0.879 7.343 1.00 0.00 H new ATOM 0 HA GLU A 33 6.118 -3.647 7.422 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.599 -1.852 8.191 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.386 -1.287 9.323 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.994 -4.121 9.720 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.435 -3.129 9.826 1.00 0.00 H new ATOM 446 N TYR A 34 3.576 -2.534 9.137 1.00 0.00 N ATOM 447 CA TYR A 34 2.456 -2.929 9.983 1.00 0.00 C ATOM 448 C TYR A 34 1.508 -3.860 9.231 1.00 0.00 C ATOM 449 O TYR A 34 1.184 -4.949 9.704 1.00 0.00 O ATOM 450 CB TYR A 34 1.696 -1.694 10.470 1.00 0.00 C ATOM 451 CG TYR A 34 1.108 -1.852 11.854 1.00 0.00 C ATOM 452 CD1 TYR A 34 1.897 -1.694 12.987 1.00 0.00 C ATOM 453 CD2 TYR A 34 -0.235 -2.160 12.028 1.00 0.00 C ATOM 454 CE1 TYR A 34 1.364 -1.838 14.253 1.00 0.00 C ATOM 455 CE2 TYR A 34 -0.777 -2.304 13.291 1.00 0.00 C ATOM 456 CZ TYR A 34 0.027 -2.142 14.400 1.00 0.00 C ATOM 457 OH TYR A 34 -0.509 -2.286 15.660 1.00 0.00 O ATOM 0 H TYR A 34 3.512 -1.585 8.769 1.00 0.00 H new ATOM 0 HA TYR A 34 2.855 -3.464 10.845 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.371 -0.838 10.466 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.894 -1.471 9.767 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.944 -1.455 12.876 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -0.867 -2.289 11.161 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.991 -1.713 15.123 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.824 -2.542 13.409 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.463 -2.499 15.587 1.00 0.00 H new ATOM 467 N VAL A 35 1.067 -3.421 8.056 1.00 0.00 N ATOM 468 CA VAL A 35 0.158 -4.214 7.237 1.00 0.00 C ATOM 469 C VAL A 35 0.802 -5.530 6.818 1.00 0.00 C ATOM 470 O VAL A 35 0.121 -6.542 6.654 1.00 0.00 O ATOM 471 CB VAL A 35 -0.278 -3.443 5.977 1.00 0.00 C ATOM 472 CG1 VAL A 35 -1.200 -4.297 5.121 1.00 0.00 C ATOM 473 CG2 VAL A 35 -0.951 -2.134 6.359 1.00 0.00 C ATOM 0 H VAL A 35 1.324 -2.521 7.650 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.720 -4.422 7.848 1.00 0.00 H new ATOM 0 HB VAL A 35 0.610 -3.209 5.390 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.498 -3.736 4.235 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.678 -5.204 4.817 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.087 -4.564 5.696 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.252 -1.603 5.456 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.830 -2.341 6.969 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.253 -1.518 6.926 1.00 0.00 H new ATOM 483 N ALA A 36 2.120 -5.509 6.646 1.00 0.00 N ATOM 484 CA ALA A 36 2.857 -6.702 6.248 1.00 0.00 C ATOM 485 C ALA A 36 2.785 -7.778 7.326 1.00 0.00 C ATOM 486 O ALA A 36 2.863 -8.971 7.032 1.00 0.00 O ATOM 487 CB ALA A 36 4.307 -6.351 5.947 1.00 0.00 C ATOM 0 H ALA A 36 2.699 -4.679 6.776 1.00 0.00 H new ATOM 0 HA ALA A 36 2.395 -7.099 5.344 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.845 -7.251 5.651 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.344 -5.623 5.137 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.771 -5.927 6.837 1.00 0.00 H new ATOM 493 N ARG A 37 2.635 -7.348 8.575 1.00 0.00 N ATOM 494 CA ARG A 37 2.554 -8.275 9.697 1.00 0.00 C ATOM 495 C ARG A 37 1.101 -8.613 10.020 1.00 0.00 C ATOM 496 O ARG A 37 0.728 -9.782 10.096 1.00 0.00 O ATOM 497 CB ARG A 37 3.236 -7.678 10.930 1.00 0.00 C ATOM 498 CG ARG A 37 4.552 -8.351 11.284 1.00 0.00 C ATOM 499 CD ARG A 37 5.554 -7.355 11.846 1.00 0.00 C ATOM 500 NE ARG A 37 6.106 -7.796 13.124 1.00 0.00 N ATOM 501 CZ ARG A 37 5.442 -7.732 14.273 1.00 0.00 C ATOM 502 NH1 ARG A 37 4.208 -7.248 14.303 1.00 0.00 N ATOM 503 NH2 ARG A 37 6.012 -8.153 15.395 1.00 0.00 N ATOM 0 H ARG A 37 2.567 -6.364 8.835 1.00 0.00 H new ATOM 0 HA ARG A 37 3.068 -9.193 9.414 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.415 -6.617 10.757 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.559 -7.753 11.781 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.373 -9.140 12.014 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.969 -8.827 10.396 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.364 -7.213 11.131 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.070 -6.387 11.975 1.00 0.00 H new ATOM 0 HE ARG A 37 7.053 -8.174 13.135 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.766 -6.924 13.443 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.700 -7.200 15.186 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.961 -8.526 15.376 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.501 -8.103 16.276 1.00 0.00 H new ATOM 517 N ASN A 38 0.287 -7.579 10.209 1.00 0.00 N ATOM 518 CA ASN A 38 -1.124 -7.766 10.524 1.00 0.00 C ATOM 519 C ASN A 38 -1.866 -8.393 9.348 1.00 0.00 C ATOM 520 O ASN A 38 -2.433 -9.479 9.465 1.00 0.00 O ATOM 521 CB ASN A 38 -1.768 -6.428 10.892 1.00 0.00 C ATOM 522 CG ASN A 38 -1.399 -5.974 12.292 1.00 0.00 C ATOM 523 OD1 ASN A 38 -0.316 -5.213 12.400 1.00 0.00 O flip ATOM 524 ND2 ASN A 38 -2.079 -6.305 13.263 1.00 0.00 N flip ATOM 0 H ASN A 38 0.581 -6.604 10.149 1.00 0.00 H new ATOM 0 HA ASN A 38 -1.193 -8.442 11.376 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.458 -5.669 10.173 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.852 -6.516 10.815 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -2.903 -6.891 13.132 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.818 -5.993 14.198 1.00 0.00 H new ATOM 531 N GLY A 39 -1.858 -7.701 8.213 1.00 0.00 N ATOM 532 CA GLY A 39 -2.532 -8.205 7.031 1.00 0.00 C ATOM 533 C GLY A 39 -3.374 -7.146 6.347 1.00 0.00 C ATOM 534 O GLY A 39 -3.521 -6.035 6.857 1.00 0.00 O ATOM 0 H GLY A 39 -1.396 -6.800 8.091 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.791 -8.585 6.328 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.167 -9.046 7.310 1.00 0.00 H new ATOM 538 N LEU A 40 -3.926 -7.489 5.189 1.00 0.00 N ATOM 539 CA LEU A 40 -4.757 -6.558 4.432 1.00 0.00 C ATOM 540 C LEU A 40 -5.927 -6.063 5.276 1.00 0.00 C ATOM 541 O LEU A 40 -6.445 -4.968 5.057 1.00 0.00 O ATOM 542 CB LEU A 40 -5.278 -7.228 3.160 1.00 0.00 C ATOM 543 CG LEU A 40 -4.375 -7.128 1.930 1.00 0.00 C ATOM 544 CD1 LEU A 40 -4.328 -5.697 1.418 1.00 0.00 C ATOM 545 CD2 LEU A 40 -2.975 -7.627 2.254 1.00 0.00 C ATOM 0 H LEU A 40 -3.814 -8.404 4.753 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.143 -5.700 4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.451 -8.283 3.374 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.245 -6.790 2.913 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.791 -7.760 1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.681 -5.645 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -5.333 -5.375 1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.936 -5.044 2.198 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.346 -7.548 1.367 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -2.550 -7.022 3.055 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -3.025 -8.668 2.572 1.00 0.00 H new ATOM 557 N LYS A 41 -6.337 -6.875 6.244 1.00 0.00 N ATOM 558 CA LYS A 41 -7.444 -6.519 7.125 1.00 0.00 C ATOM 559 C LYS A 41 -7.226 -5.142 7.742 1.00 0.00 C ATOM 560 O LYS A 41 -8.169 -4.365 7.899 1.00 0.00 O ATOM 561 CB LYS A 41 -7.600 -7.566 8.230 1.00 0.00 C ATOM 562 CG LYS A 41 -7.835 -8.973 7.707 1.00 0.00 C ATOM 563 CD LYS A 41 -8.732 -9.771 8.638 1.00 0.00 C ATOM 564 CE LYS A 41 -9.164 -11.085 8.006 1.00 0.00 C ATOM 565 NZ LYS A 41 -9.859 -11.969 8.982 1.00 0.00 N ATOM 0 H LYS A 41 -5.919 -7.785 6.439 1.00 0.00 H new ATOM 0 HA LYS A 41 -8.356 -6.490 6.529 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.704 -7.563 8.851 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.434 -7.282 8.872 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.289 -8.923 6.717 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.879 -9.485 7.594 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.204 -9.971 9.570 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.613 -9.181 8.891 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -9.826 -10.882 7.164 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.290 -11.601 7.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -10.137 -12.854 8.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.219 -12.183 9.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -10.707 -11.488 9.344 1.00 0.00 H new ATOM 579 N PHE A 42 -5.978 -4.844 8.088 1.00 0.00 N ATOM 580 CA PHE A 42 -5.638 -3.559 8.688 1.00 0.00 C ATOM 581 C PHE A 42 -5.660 -2.448 7.642 1.00 0.00 C ATOM 582 O PHE A 42 -6.012 -1.307 7.941 1.00 0.00 O ATOM 583 CB PHE A 42 -4.258 -3.628 9.344 1.00 0.00 C ATOM 584 CG PHE A 42 -3.833 -2.338 9.986 1.00 0.00 C ATOM 585 CD1 PHE A 42 -3.216 -1.348 9.238 1.00 0.00 C ATOM 586 CD2 PHE A 42 -4.050 -2.116 11.336 1.00 0.00 C ATOM 587 CE1 PHE A 42 -2.825 -0.159 9.825 1.00 0.00 C ATOM 588 CE2 PHE A 42 -3.661 -0.929 11.928 1.00 0.00 C ATOM 589 CZ PHE A 42 -3.046 0.050 11.172 1.00 0.00 C ATOM 0 H PHE A 42 -5.186 -5.474 7.963 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.384 -3.333 9.450 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.262 -4.415 10.098 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.521 -3.910 8.592 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.039 -1.507 8.185 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -4.528 -2.879 11.933 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.347 0.606 9.231 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.838 -0.767 12.981 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.739 0.977 11.633 1.00 0.00 H new ATOM 599 N GLU A 43 -5.281 -2.790 6.415 1.00 0.00 N ATOM 600 CA GLU A 43 -5.256 -1.822 5.325 1.00 0.00 C ATOM 601 C GLU A 43 -6.668 -1.364 4.972 1.00 0.00 C ATOM 602 O GLU A 43 -6.867 -0.261 4.461 1.00 0.00 O ATOM 603 CB GLU A 43 -4.581 -2.425 4.092 1.00 0.00 C ATOM 604 CG GLU A 43 -4.398 -1.436 2.953 1.00 0.00 C ATOM 605 CD GLU A 43 -4.051 -2.114 1.641 1.00 0.00 C ATOM 606 OE1 GLU A 43 -3.206 -3.032 1.653 1.00 0.00 O ATOM 607 OE2 GLU A 43 -4.627 -1.725 0.604 1.00 0.00 O ATOM 0 H GLU A 43 -4.987 -3.730 6.151 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.683 -0.956 5.656 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.607 -2.820 4.379 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.175 -3.267 3.738 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.314 -0.858 2.828 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.609 -0.730 3.213 1.00 0.00 H new ATOM 614 N THR A 44 -7.648 -2.219 5.248 1.00 0.00 N ATOM 615 CA THR A 44 -9.041 -1.905 4.958 1.00 0.00 C ATOM 616 C THR A 44 -9.572 -0.836 5.907 1.00 0.00 C ATOM 617 O THR A 44 -10.476 -0.077 5.558 1.00 0.00 O ATOM 618 CB THR A 44 -9.933 -3.156 5.063 1.00 0.00 C ATOM 619 OG1 THR A 44 -9.386 -4.216 4.270 1.00 0.00 O ATOM 620 CG2 THR A 44 -11.351 -2.851 4.603 1.00 0.00 C ATOM 0 H THR A 44 -7.502 -3.135 5.672 1.00 0.00 H new ATOM 0 HA THR A 44 -9.074 -1.529 3.935 1.00 0.00 H new ATOM 0 HB THR A 44 -9.966 -3.464 6.108 1.00 0.00 H new ATOM 0 HG1 THR A 44 -8.537 -4.511 4.660 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.962 -3.750 4.686 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.775 -2.065 5.228 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.333 -2.519 3.565 1.00 0.00 H new ATOM 628 N SER A 45 -9.004 -0.781 7.107 1.00 0.00 N ATOM 629 CA SER A 45 -9.422 0.194 8.107 1.00 0.00 C ATOM 630 C SER A 45 -8.881 1.581 7.774 1.00 0.00 C ATOM 631 O SER A 45 -9.636 2.548 7.675 1.00 0.00 O ATOM 632 CB SER A 45 -8.945 -0.232 9.497 1.00 0.00 C ATOM 633 OG SER A 45 -9.774 0.311 10.509 1.00 0.00 O ATOM 0 H SER A 45 -8.253 -1.401 7.411 1.00 0.00 H new ATOM 0 HA SER A 45 -10.511 0.237 8.102 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.945 -1.320 9.567 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.917 0.097 9.649 1.00 0.00 H new ATOM 0 HG SER A 45 -9.449 0.023 11.388 1.00 0.00 H new ATOM 639 N VAL A 46 -7.565 1.670 7.602 1.00 0.00 N ATOM 640 CA VAL A 46 -6.921 2.937 7.278 1.00 0.00 C ATOM 641 C VAL A 46 -7.537 3.566 6.033 1.00 0.00 C ATOM 642 O VAL A 46 -7.583 4.789 5.900 1.00 0.00 O ATOM 643 CB VAL A 46 -5.408 2.756 7.053 1.00 0.00 C ATOM 644 CG1 VAL A 46 -5.150 1.860 5.852 1.00 0.00 C ATOM 645 CG2 VAL A 46 -4.730 4.107 6.877 1.00 0.00 C ATOM 0 H VAL A 46 -6.925 0.880 7.682 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.078 3.598 8.130 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.983 2.274 7.933 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.076 1.744 5.709 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.601 0.883 6.024 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.588 2.310 4.961 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.662 3.960 6.719 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.157 4.619 6.015 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.885 4.711 7.771 1.00 0.00 H new ATOM 655 N ARG A 47 -8.010 2.720 5.123 1.00 0.00 N ATOM 656 CA ARG A 47 -8.623 3.193 3.888 1.00 0.00 C ATOM 657 C ARG A 47 -10.030 3.725 4.147 1.00 0.00 C ATOM 658 O ARG A 47 -10.464 4.690 3.521 1.00 0.00 O ATOM 659 CB ARG A 47 -8.676 2.065 2.856 1.00 0.00 C ATOM 660 CG ARG A 47 -9.077 2.529 1.465 1.00 0.00 C ATOM 661 CD ARG A 47 -9.483 1.360 0.582 1.00 0.00 C ATOM 662 NE ARG A 47 -10.752 1.603 -0.098 1.00 0.00 N ATOM 663 CZ ARG A 47 -11.937 1.482 0.491 1.00 0.00 C ATOM 664 NH1 ARG A 47 -12.014 1.123 1.765 1.00 0.00 N ATOM 665 NH2 ARG A 47 -13.048 1.720 -0.195 1.00 0.00 N ATOM 0 H ARG A 47 -7.980 1.705 5.218 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.012 4.007 3.498 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.698 1.587 2.802 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -9.383 1.307 3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -9.905 3.234 1.540 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -8.245 3.062 1.005 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -8.704 1.177 -0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -9.564 0.458 1.189 1.00 0.00 H new ATOM 0 HE ARG A 47 -10.728 1.881 -1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -11.162 0.939 2.295 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -12.925 1.031 2.215 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -12.993 1.996 -1.175 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -13.957 1.627 0.258 1.00 0.00 H new ATOM 679 N ALA A 48 -10.736 3.087 5.075 1.00 0.00 N ATOM 680 CA ALA A 48 -12.092 3.497 5.419 1.00 0.00 C ATOM 681 C ALA A 48 -12.114 4.923 5.958 1.00 0.00 C ATOM 682 O ALA A 48 -13.111 5.633 5.824 1.00 0.00 O ATOM 683 CB ALA A 48 -12.691 2.537 6.436 1.00 0.00 C ATOM 0 H ALA A 48 -10.391 2.284 5.602 1.00 0.00 H new ATOM 0 HA ALA A 48 -12.695 3.470 4.511 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.704 2.855 6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -12.719 1.532 6.015 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -12.080 2.535 7.339 1.00 0.00 H new ATOM 689 N LYS A 49 -11.010 5.337 6.569 1.00 0.00 N ATOM 690 CA LYS A 49 -10.902 6.679 7.128 1.00 0.00 C ATOM 691 C LYS A 49 -10.862 7.728 6.022 1.00 0.00 C ATOM 692 O LYS A 49 -11.521 8.763 6.111 1.00 0.00 O ATOM 693 CB LYS A 49 -9.647 6.792 7.998 1.00 0.00 C ATOM 694 CG LYS A 49 -9.491 5.653 8.991 1.00 0.00 C ATOM 695 CD LYS A 49 -8.952 6.145 10.323 1.00 0.00 C ATOM 696 CE LYS A 49 -7.685 5.404 10.720 1.00 0.00 C ATOM 697 NZ LYS A 49 -6.469 6.024 10.123 1.00 0.00 N ATOM 0 H LYS A 49 -10.176 4.762 6.690 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.782 6.860 7.745 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.769 6.823 7.353 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.676 7.736 8.542 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.455 5.168 9.144 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -8.818 4.901 8.580 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.745 7.213 10.261 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -9.710 6.011 11.095 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.593 5.398 11.806 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.757 4.365 10.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.627 5.490 10.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.544 6.007 9.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.386 7.008 10.448 1.00 0.00 H new ATOM 711 N ASN A 50 -10.085 7.453 4.979 1.00 0.00 N ATOM 712 CA ASN A 50 -9.961 8.373 3.854 1.00 0.00 C ATOM 713 C ASN A 50 -9.472 9.740 4.322 1.00 0.00 C ATOM 714 O ASN A 50 -9.742 10.759 3.686 1.00 0.00 O ATOM 715 CB ASN A 50 -11.304 8.518 3.136 1.00 0.00 C ATOM 716 CG ASN A 50 -11.144 8.663 1.635 1.00 0.00 C ATOM 717 OD1 ASN A 50 -11.721 7.899 0.861 1.00 0.00 O ATOM 718 ND2 ASN A 50 -10.357 9.647 1.216 1.00 0.00 N ATOM 0 H ASN A 50 -9.532 6.601 4.890 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.228 7.962 3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.923 7.647 3.350 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.831 9.388 3.528 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -10.211 9.793 0.217 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -9.898 10.257 1.893 1.00 0.00 H new ATOM 725 N ASP A 51 -8.750 9.755 5.437 1.00 0.00 N ATOM 726 CA ASP A 51 -8.221 10.996 5.990 1.00 0.00 C ATOM 727 C ASP A 51 -7.044 11.502 5.162 1.00 0.00 C ATOM 728 O ASP A 51 -6.386 10.729 4.466 1.00 0.00 O ATOM 729 CB ASP A 51 -7.788 10.790 7.442 1.00 0.00 C ATOM 730 CG ASP A 51 -8.914 11.049 8.424 1.00 0.00 C ATOM 731 OD1 ASP A 51 -9.659 12.032 8.227 1.00 0.00 O ATOM 732 OD2 ASP A 51 -9.050 10.269 9.390 1.00 0.00 O ATOM 0 H ASP A 51 -8.518 8.921 5.976 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.013 11.745 5.959 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -7.426 9.770 7.569 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.954 11.454 7.667 1.00 0.00 H new ATOM 737 N GLN A 52 -6.785 12.803 5.243 1.00 0.00 N ATOM 738 CA GLN A 52 -5.688 13.411 4.499 1.00 0.00 C ATOM 739 C GLN A 52 -4.351 12.799 4.905 1.00 0.00 C ATOM 740 O GLN A 52 -3.401 12.786 4.122 1.00 0.00 O ATOM 741 CB GLN A 52 -5.663 14.923 4.732 1.00 0.00 C ATOM 742 CG GLN A 52 -5.789 15.737 3.454 1.00 0.00 C ATOM 743 CD GLN A 52 -4.524 16.505 3.124 1.00 0.00 C ATOM 744 OE1 GLN A 52 -3.482 15.914 2.838 1.00 0.00 O ATOM 745 NE2 GLN A 52 -4.609 17.829 3.162 1.00 0.00 N ATOM 0 H GLN A 52 -7.319 13.456 5.816 1.00 0.00 H new ATOM 0 HA GLN A 52 -5.849 13.217 3.439 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -6.476 15.192 5.406 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -4.732 15.190 5.233 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.032 15.071 2.626 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.619 16.437 3.554 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.493 18.277 3.404 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.790 18.399 2.949 1.00 0.00 H new ATOM 754 N ARG A 53 -4.285 12.295 6.132 1.00 0.00 N ATOM 755 CA ARG A 53 -3.064 11.683 6.642 1.00 0.00 C ATOM 756 C ARG A 53 -2.802 10.342 5.962 1.00 0.00 C ATOM 757 O ARG A 53 -1.655 9.915 5.829 1.00 0.00 O ATOM 758 CB ARG A 53 -3.159 11.489 8.156 1.00 0.00 C ATOM 759 CG ARG A 53 -2.683 12.691 8.956 1.00 0.00 C ATOM 760 CD ARG A 53 -3.092 12.586 10.416 1.00 0.00 C ATOM 761 NE ARG A 53 -1.979 12.866 11.319 1.00 0.00 N ATOM 762 CZ ARG A 53 -1.441 14.072 11.470 1.00 0.00 C ATOM 763 NH1 ARG A 53 -1.913 15.103 10.783 1.00 0.00 N ATOM 764 NH2 ARG A 53 -0.430 14.247 12.311 1.00 0.00 N ATOM 0 H ARG A 53 -5.063 12.298 6.792 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.233 12.352 6.420 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.194 11.273 8.422 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -2.569 10.618 8.440 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -1.598 12.770 8.886 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -3.097 13.603 8.526 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.905 13.284 10.616 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -3.476 11.585 10.614 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.594 12.094 11.863 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.691 14.972 10.137 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.498 16.027 10.901 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.065 13.456 12.842 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.017 15.173 12.427 1.00 0.00 H new ATOM 778 N PHE A 54 -3.873 9.683 5.534 1.00 0.00 N ATOM 779 CA PHE A 54 -3.760 8.390 4.869 1.00 0.00 C ATOM 780 C PHE A 54 -4.438 8.420 3.502 1.00 0.00 C ATOM 781 O PHE A 54 -5.409 7.703 3.264 1.00 0.00 O ATOM 782 CB PHE A 54 -4.381 7.292 5.734 1.00 0.00 C ATOM 783 CG PHE A 54 -3.794 7.213 7.115 1.00 0.00 C ATOM 784 CD1 PHE A 54 -2.626 6.505 7.347 1.00 0.00 C ATOM 785 CD2 PHE A 54 -4.411 7.848 8.181 1.00 0.00 C ATOM 786 CE1 PHE A 54 -2.085 6.430 8.616 1.00 0.00 C ATOM 787 CE2 PHE A 54 -3.874 7.778 9.453 1.00 0.00 C ATOM 788 CZ PHE A 54 -2.709 7.069 9.670 1.00 0.00 C ATOM 0 H PHE A 54 -4.829 10.023 5.636 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.701 8.175 4.725 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -5.454 7.466 5.813 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -4.250 6.331 5.237 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -2.133 6.006 6.526 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -5.322 8.404 8.016 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.175 5.873 8.784 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.365 8.277 10.276 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.286 7.014 10.662 1.00 0.00 H new ATOM 798 N GLU A 55 -3.918 9.257 2.609 1.00 0.00 N ATOM 799 CA GLU A 55 -4.474 9.381 1.267 1.00 0.00 C ATOM 800 C GLU A 55 -3.613 8.638 0.250 1.00 0.00 C ATOM 801 O GLU A 55 -4.108 8.173 -0.778 1.00 0.00 O ATOM 802 CB GLU A 55 -4.589 10.855 0.873 1.00 0.00 C ATOM 803 CG GLU A 55 -3.301 11.639 1.065 1.00 0.00 C ATOM 804 CD GLU A 55 -3.432 13.089 0.642 1.00 0.00 C ATOM 805 OE1 GLU A 55 -4.514 13.468 0.146 1.00 0.00 O ATOM 806 OE2 GLU A 55 -2.452 13.845 0.807 1.00 0.00 O ATOM 0 H GLU A 55 -3.114 9.858 2.791 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.468 8.934 1.271 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.892 10.920 -0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.379 11.320 1.463 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -3.007 11.596 2.114 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.504 11.167 0.490 1.00 0.00 H new ATOM 813 N PHE A 56 -2.322 8.530 0.544 1.00 0.00 N ATOM 814 CA PHE A 56 -1.390 7.844 -0.345 1.00 0.00 C ATOM 815 C PHE A 56 -1.849 6.414 -0.615 1.00 0.00 C ATOM 816 O PHE A 56 -1.525 5.831 -1.651 1.00 0.00 O ATOM 817 CB PHE A 56 0.014 7.835 0.262 1.00 0.00 C ATOM 818 CG PHE A 56 0.104 7.073 1.554 1.00 0.00 C ATOM 819 CD1 PHE A 56 -0.234 7.677 2.755 1.00 0.00 C ATOM 820 CD2 PHE A 56 0.525 5.754 1.567 1.00 0.00 C ATOM 821 CE1 PHE A 56 -0.151 6.979 3.944 1.00 0.00 C ATOM 822 CE2 PHE A 56 0.608 5.050 2.754 1.00 0.00 C ATOM 823 CZ PHE A 56 0.269 5.663 3.944 1.00 0.00 C ATOM 0 H PHE A 56 -1.897 8.908 1.390 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.365 8.384 -1.292 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.709 7.400 -0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.334 8.863 0.433 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.566 8.705 2.761 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.792 5.270 0.639 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.414 7.462 4.873 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.938 4.022 2.751 1.00 0.00 H new ATOM 0 HZ PHE A 56 0.332 5.115 4.872 1.00 0.00 H new ATOM 833 N LEU A 57 -2.605 5.854 0.323 1.00 0.00 N ATOM 834 CA LEU A 57 -3.108 4.492 0.188 1.00 0.00 C ATOM 835 C LEU A 57 -4.174 4.411 -0.901 1.00 0.00 C ATOM 836 O LEU A 57 -4.378 3.358 -1.505 1.00 0.00 O ATOM 837 CB LEU A 57 -3.685 4.006 1.519 1.00 0.00 C ATOM 838 CG LEU A 57 -2.670 3.508 2.548 1.00 0.00 C ATOM 839 CD1 LEU A 57 -3.066 3.954 3.947 1.00 0.00 C ATOM 840 CD2 LEU A 57 -2.545 1.993 2.484 1.00 0.00 C ATOM 0 H LEU A 57 -2.883 6.322 1.185 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.275 3.849 -0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.254 4.822 1.965 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.390 3.200 1.314 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.699 3.943 2.312 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.332 3.590 4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.103 5.043 3.985 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.047 3.549 4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.818 1.656 3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.513 1.539 2.694 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.214 1.697 1.489 1.00 0.00 H new ATOM 852 N GLN A 58 -4.848 5.530 -1.147 1.00 0.00 N ATOM 853 CA GLN A 58 -5.891 5.585 -2.164 1.00 0.00 C ATOM 854 C GLN A 58 -5.357 5.125 -3.517 1.00 0.00 C ATOM 855 O GLN A 58 -4.162 5.207 -3.800 1.00 0.00 O ATOM 856 CB GLN A 58 -6.446 7.006 -2.279 1.00 0.00 C ATOM 857 CG GLN A 58 -7.213 7.460 -1.047 1.00 0.00 C ATOM 858 CD GLN A 58 -8.276 6.466 -0.622 1.00 0.00 C ATOM 859 OE1 GLN A 58 -8.081 5.697 0.320 1.00 0.00 O ATOM 860 NE2 GLN A 58 -9.408 6.477 -1.315 1.00 0.00 N ATOM 0 H GLN A 58 -4.690 6.410 -0.656 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.693 4.912 -1.862 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.621 7.696 -2.458 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -7.103 7.062 -3.147 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -6.514 7.613 -0.225 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.682 8.423 -1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -9.526 7.132 -2.088 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -10.160 5.831 -1.074 1.00 0.00 H new ATOM 869 N PRO A 59 -6.262 4.628 -4.372 1.00 0.00 N ATOM 870 CA PRO A 59 -5.905 4.144 -5.710 1.00 0.00 C ATOM 871 C PRO A 59 -5.498 5.277 -6.646 1.00 0.00 C ATOM 872 O PRO A 59 -4.470 5.198 -7.318 1.00 0.00 O ATOM 873 CB PRO A 59 -7.194 3.481 -6.202 1.00 0.00 C ATOM 874 CG PRO A 59 -8.283 4.160 -5.446 1.00 0.00 C ATOM 875 CD PRO A 59 -7.704 4.499 -4.101 1.00 0.00 C ATOM 0 HA PRO A 59 -5.046 3.473 -5.686 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.319 3.609 -7.277 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.186 2.409 -6.008 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.617 5.059 -5.965 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.152 3.510 -5.344 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.123 5.424 -3.705 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.907 3.718 -3.368 1.00 0.00 H new ATOM 883 N TRP A 60 -6.309 6.327 -6.684 1.00 0.00 N ATOM 884 CA TRP A 60 -6.031 7.476 -7.538 1.00 0.00 C ATOM 885 C TRP A 60 -4.669 8.079 -7.213 1.00 0.00 C ATOM 886 O TRP A 60 -3.966 8.563 -8.101 1.00 0.00 O ATOM 887 CB TRP A 60 -7.123 8.535 -7.374 1.00 0.00 C ATOM 888 CG TRP A 60 -7.241 9.056 -5.974 1.00 0.00 C ATOM 889 CD1 TRP A 60 -8.075 8.595 -4.995 1.00 0.00 C ATOM 890 CD2 TRP A 60 -6.502 10.138 -5.397 1.00 0.00 C ATOM 891 NE1 TRP A 60 -7.898 9.325 -3.845 1.00 0.00 N ATOM 892 CE2 TRP A 60 -6.938 10.277 -4.065 1.00 0.00 C ATOM 893 CE3 TRP A 60 -5.512 11.001 -5.875 1.00 0.00 C ATOM 894 CZ2 TRP A 60 -6.419 11.245 -3.209 1.00 0.00 C ATOM 895 CZ3 TRP A 60 -4.998 11.961 -5.025 1.00 0.00 C ATOM 896 CH2 TRP A 60 -5.452 12.077 -3.704 1.00 0.00 C ATOM 0 H TRP A 60 -7.164 6.407 -6.134 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.018 7.134 -8.573 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.916 9.367 -8.047 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -8.080 8.110 -7.677 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.771 7.777 -5.109 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -8.400 9.181 -2.969 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -5.155 10.919 -6.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -6.767 11.336 -2.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -4.233 12.634 -5.384 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -5.030 12.838 -3.064 1.00 0.00 H new ATOM 907 N HIS A 61 -4.301 8.048 -5.937 1.00 0.00 N ATOM 908 CA HIS A 61 -3.021 8.591 -5.496 1.00 0.00 C ATOM 909 C HIS A 61 -1.864 7.910 -6.220 1.00 0.00 C ATOM 910 O HIS A 61 -1.958 6.743 -6.598 1.00 0.00 O ATOM 911 CB HIS A 61 -2.864 8.419 -3.985 1.00 0.00 C ATOM 912 CG HIS A 61 -2.416 9.665 -3.284 1.00 0.00 C ATOM 913 ND1 HIS A 61 -1.185 10.248 -3.499 1.00 0.00 N ATOM 914 CD2 HIS A 61 -3.043 10.440 -2.368 1.00 0.00 C ATOM 915 CE1 HIS A 61 -1.073 11.327 -2.745 1.00 0.00 C ATOM 916 NE2 HIS A 61 -2.187 11.466 -2.049 1.00 0.00 N ATOM 0 H HIS A 61 -4.871 7.652 -5.189 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.002 9.654 -5.737 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -3.816 8.097 -3.563 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.144 7.624 -3.791 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -0.472 9.900 -4.140 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -4.032 10.281 -1.964 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.216 11.984 -2.705 1.00 0.00 H new ATOM 924 N GLN A 62 -0.775 8.649 -6.411 1.00 0.00 N ATOM 925 CA GLN A 62 0.399 8.116 -7.091 1.00 0.00 C ATOM 926 C GLN A 62 1.320 7.399 -6.109 1.00 0.00 C ATOM 927 O GLN A 62 1.907 6.367 -6.433 1.00 0.00 O ATOM 928 CB GLN A 62 1.161 9.240 -7.795 1.00 0.00 C ATOM 929 CG GLN A 62 1.645 10.330 -6.852 1.00 0.00 C ATOM 930 CD GLN A 62 2.370 11.448 -7.575 1.00 0.00 C ATOM 931 OE1 GLN A 62 2.686 11.334 -8.760 1.00 0.00 O ATOM 932 NE2 GLN A 62 2.639 12.536 -6.864 1.00 0.00 N ATOM 0 H GLN A 62 -0.682 9.617 -6.105 1.00 0.00 H new ATOM 0 HA GLN A 62 0.060 7.395 -7.835 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.019 8.815 -8.317 1.00 0.00 H new ATOM 0 HB3 GLN A 62 0.516 9.686 -8.552 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.793 10.744 -6.313 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.310 9.892 -6.108 1.00 0.00 H new ATOM 0 HE21 GLN A 62 2.359 12.587 -5.885 1.00 0.00 H new ATOM 0 HE22 GLN A 62 3.126 13.321 -7.297 1.00 0.00 H new ATOM 941 N TYR A 63 1.440 7.953 -4.908 1.00 0.00 N ATOM 942 CA TYR A 63 2.292 7.369 -3.879 1.00 0.00 C ATOM 943 C TYR A 63 1.914 5.913 -3.621 1.00 0.00 C ATOM 944 O TYR A 63 2.744 5.111 -3.196 1.00 0.00 O ATOM 945 CB TYR A 63 2.184 8.172 -2.581 1.00 0.00 C ATOM 946 CG TYR A 63 2.767 9.564 -2.681 1.00 0.00 C ATOM 947 CD1 TYR A 63 3.981 9.785 -3.320 1.00 0.00 C ATOM 948 CD2 TYR A 63 2.106 10.656 -2.134 1.00 0.00 C ATOM 949 CE1 TYR A 63 4.518 11.055 -3.413 1.00 0.00 C ATOM 950 CE2 TYR A 63 2.634 11.929 -2.224 1.00 0.00 C ATOM 951 CZ TYR A 63 3.841 12.123 -2.864 1.00 0.00 C ATOM 952 OH TYR A 63 4.371 13.390 -2.953 1.00 0.00 O ATOM 0 H TYR A 63 0.958 8.806 -4.623 1.00 0.00 H new ATOM 0 HA TYR A 63 3.322 7.402 -4.235 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.135 8.246 -2.295 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.694 7.630 -1.784 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.514 8.950 -3.751 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.163 10.507 -1.630 1.00 0.00 H new ATOM 0 HE1 TYR A 63 5.463 11.210 -3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.105 12.768 -1.796 1.00 0.00 H new ATOM 0 HH TYR A 63 3.769 14.028 -2.516 1.00 0.00 H new ATOM 962 N ASN A 64 0.655 5.580 -3.884 1.00 0.00 N ATOM 963 CA ASN A 64 0.165 4.221 -3.681 1.00 0.00 C ATOM 964 C ASN A 64 1.066 3.209 -4.382 1.00 0.00 C ATOM 965 O ASN A 64 1.220 2.077 -3.922 1.00 0.00 O ATOM 966 CB ASN A 64 -1.268 4.090 -4.201 1.00 0.00 C ATOM 967 CG ASN A 64 -1.828 2.695 -4.006 1.00 0.00 C ATOM 968 OD1 ASN A 64 -1.973 1.933 -4.963 1.00 0.00 O ATOM 969 ND2 ASN A 64 -2.147 2.353 -2.763 1.00 0.00 N ATOM 0 H ASN A 64 -0.045 6.232 -4.238 1.00 0.00 H new ATOM 0 HA ASN A 64 0.176 4.013 -2.611 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -1.905 4.810 -3.687 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -1.292 4.343 -5.261 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.529 1.427 -2.571 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -2.010 3.016 -2.000 1.00 0.00 H new ATOM 976 N ALA A 65 1.660 3.624 -5.496 1.00 0.00 N ATOM 977 CA ALA A 65 2.547 2.755 -6.258 1.00 0.00 C ATOM 978 C ALA A 65 3.768 2.358 -5.434 1.00 0.00 C ATOM 979 O ALA A 65 4.226 1.217 -5.495 1.00 0.00 O ATOM 980 CB ALA A 65 2.978 3.439 -7.547 1.00 0.00 C ATOM 0 H ALA A 65 1.543 4.557 -5.891 1.00 0.00 H new ATOM 0 HA ALA A 65 1.998 1.847 -6.508 1.00 0.00 H new ATOM 0 HB1 ALA A 65 3.640 2.778 -8.106 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.099 3.666 -8.150 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.504 4.364 -7.310 1.00 0.00 H new ATOM 986 N TYR A 66 4.291 3.307 -4.666 1.00 0.00 N ATOM 987 CA TYR A 66 5.461 3.057 -3.832 1.00 0.00 C ATOM 988 C TYR A 66 5.112 2.138 -2.666 1.00 0.00 C ATOM 989 O TYR A 66 5.927 1.318 -2.241 1.00 0.00 O ATOM 990 CB TYR A 66 6.028 4.376 -3.305 1.00 0.00 C ATOM 991 CG TYR A 66 7.154 4.197 -2.312 1.00 0.00 C ATOM 992 CD1 TYR A 66 6.894 4.031 -0.958 1.00 0.00 C ATOM 993 CD2 TYR A 66 8.480 4.193 -2.730 1.00 0.00 C ATOM 994 CE1 TYR A 66 7.920 3.868 -0.048 1.00 0.00 C ATOM 995 CE2 TYR A 66 9.513 4.028 -1.827 1.00 0.00 C ATOM 996 CZ TYR A 66 9.228 3.867 -0.487 1.00 0.00 C ATOM 997 OH TYR A 66 10.253 3.703 0.416 1.00 0.00 O ATOM 0 H TYR A 66 3.924 4.256 -4.603 1.00 0.00 H new ATOM 0 HA TYR A 66 6.215 2.564 -4.446 1.00 0.00 H new ATOM 0 HB2 TYR A 66 6.387 4.969 -4.146 1.00 0.00 H new ATOM 0 HB3 TYR A 66 5.226 4.944 -2.834 1.00 0.00 H new ATOM 0 HD1 TYR A 66 5.871 4.029 -0.610 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.707 4.321 -3.778 1.00 0.00 H new ATOM 0 HE1 TYR A 66 7.700 3.742 1.002 1.00 0.00 H new ATOM 0 HE2 TYR A 66 10.538 4.025 -2.168 1.00 0.00 H new ATOM 0 HH TYR A 66 11.112 3.725 -0.056 1.00 0.00 H new ATOM 1007 N TYR A 67 3.895 2.280 -2.152 1.00 0.00 N ATOM 1008 CA TYR A 67 3.438 1.464 -1.034 1.00 0.00 C ATOM 1009 C TYR A 67 3.349 -0.006 -1.432 1.00 0.00 C ATOM 1010 O TYR A 67 3.786 -0.887 -0.693 1.00 0.00 O ATOM 1011 CB TYR A 67 2.074 1.954 -0.543 1.00 0.00 C ATOM 1012 CG TYR A 67 1.436 1.041 0.480 1.00 0.00 C ATOM 1013 CD1 TYR A 67 2.049 0.798 1.703 1.00 0.00 C ATOM 1014 CD2 TYR A 67 0.218 0.423 0.224 1.00 0.00 C ATOM 1015 CE1 TYR A 67 1.470 -0.035 2.639 1.00 0.00 C ATOM 1016 CE2 TYR A 67 -0.370 -0.411 1.155 1.00 0.00 C ATOM 1017 CZ TYR A 67 0.260 -0.637 2.361 1.00 0.00 C ATOM 1018 OH TYR A 67 -0.321 -1.467 3.292 1.00 0.00 O ATOM 0 H TYR A 67 3.208 2.953 -2.492 1.00 0.00 H new ATOM 0 HA TYR A 67 4.164 1.559 -0.227 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.188 2.948 -0.110 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.404 2.054 -1.397 1.00 0.00 H new ATOM 0 HD1 TYR A 67 2.995 1.269 1.925 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.278 0.598 -0.719 1.00 0.00 H new ATOM 0 HE1 TYR A 67 1.961 -0.215 3.584 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.317 -0.883 0.940 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.170 -1.809 2.941 1.00 0.00 H new ATOM 1028 N GLU A 68 2.781 -0.261 -2.607 1.00 0.00 N ATOM 1029 CA GLU A 68 2.635 -1.624 -3.104 1.00 0.00 C ATOM 1030 C GLU A 68 3.979 -2.348 -3.109 1.00 0.00 C ATOM 1031 O GLU A 68 4.043 -3.563 -2.919 1.00 0.00 O ATOM 1032 CB GLU A 68 2.042 -1.616 -4.514 1.00 0.00 C ATOM 1033 CG GLU A 68 0.539 -1.392 -4.541 1.00 0.00 C ATOM 1034 CD GLU A 68 -0.213 -2.559 -5.150 1.00 0.00 C ATOM 1035 OE1 GLU A 68 -0.495 -3.531 -4.419 1.00 0.00 O ATOM 1036 OE2 GLU A 68 -0.521 -2.500 -6.359 1.00 0.00 O ATOM 0 H GLU A 68 2.415 0.458 -3.231 1.00 0.00 H new ATOM 0 HA GLU A 68 1.957 -2.156 -2.436 1.00 0.00 H new ATOM 0 HB2 GLU A 68 2.528 -0.835 -5.099 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.268 -2.565 -5.000 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.182 -1.225 -3.525 1.00 0.00 H new ATOM 0 HG3 GLU A 68 0.320 -0.488 -5.109 1.00 0.00 H new ATOM 1043 N PHE A 69 5.050 -1.593 -3.330 1.00 0.00 N ATOM 1044 CA PHE A 69 6.392 -2.162 -3.362 1.00 0.00 C ATOM 1045 C PHE A 69 6.925 -2.380 -1.949 1.00 0.00 C ATOM 1046 O PHE A 69 7.296 -3.494 -1.578 1.00 0.00 O ATOM 1047 CB PHE A 69 7.339 -1.245 -4.139 1.00 0.00 C ATOM 1048 CG PHE A 69 8.764 -1.719 -4.143 1.00 0.00 C ATOM 1049 CD1 PHE A 69 9.167 -2.737 -4.992 1.00 0.00 C ATOM 1050 CD2 PHE A 69 9.701 -1.146 -3.298 1.00 0.00 C ATOM 1051 CE1 PHE A 69 10.478 -3.176 -4.998 1.00 0.00 C ATOM 1052 CE2 PHE A 69 11.013 -1.580 -3.300 1.00 0.00 C ATOM 1053 CZ PHE A 69 11.402 -2.597 -4.151 1.00 0.00 C ATOM 0 H PHE A 69 5.015 -0.586 -3.489 1.00 0.00 H new ATOM 0 HA PHE A 69 6.338 -3.128 -3.864 1.00 0.00 H new ATOM 0 HB2 PHE A 69 6.989 -1.163 -5.168 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.298 -0.245 -3.708 1.00 0.00 H new ATOM 0 HD1 PHE A 69 8.449 -3.193 -5.657 1.00 0.00 H new ATOM 0 HD2 PHE A 69 9.403 -0.351 -2.630 1.00 0.00 H new ATOM 0 HE1 PHE A 69 10.779 -3.971 -5.664 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.734 -1.125 -2.637 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.427 -2.938 -4.154 1.00 0.00 H new ATOM 1063 N LYS A 70 6.959 -1.309 -1.164 1.00 0.00 N ATOM 1064 CA LYS A 70 7.445 -1.381 0.209 1.00 0.00 C ATOM 1065 C LYS A 70 6.698 -2.455 0.995 1.00 0.00 C ATOM 1066 O LYS A 70 7.249 -3.062 1.914 1.00 0.00 O ATOM 1067 CB LYS A 70 7.285 -0.025 0.900 1.00 0.00 C ATOM 1068 CG LYS A 70 8.325 0.234 1.978 1.00 0.00 C ATOM 1069 CD LYS A 70 9.704 0.452 1.380 1.00 0.00 C ATOM 1070 CE LYS A 70 10.701 -0.577 1.889 1.00 0.00 C ATOM 1071 NZ LYS A 70 11.836 -0.766 0.944 1.00 0.00 N ATOM 0 H LYS A 70 6.656 -0.380 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 70 8.502 -1.645 0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.345 0.765 0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.291 0.032 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.037 1.110 2.560 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.355 -0.611 2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.644 0.395 0.293 1.00 0.00 H new ATOM 0 HD3 LYS A 70 10.055 1.454 1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.085 -0.261 2.859 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.193 -1.529 2.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 12.493 -1.475 1.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 11.473 -1.092 0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 12.336 0.137 0.818 1.00 0.00 H new ATOM 1085 N LYS A 71 5.443 -2.686 0.626 1.00 0.00 N ATOM 1086 CA LYS A 71 4.621 -3.688 1.294 1.00 0.00 C ATOM 1087 C LYS A 71 5.152 -5.093 1.026 1.00 0.00 C ATOM 1088 O LYS A 71 5.302 -5.894 1.948 1.00 0.00 O ATOM 1089 CB LYS A 71 3.169 -3.582 0.824 1.00 0.00 C ATOM 1090 CG LYS A 71 2.220 -4.506 1.567 1.00 0.00 C ATOM 1091 CD LYS A 71 0.783 -4.017 1.481 1.00 0.00 C ATOM 1092 CE LYS A 71 0.023 -4.713 0.363 1.00 0.00 C ATOM 1093 NZ LYS A 71 -0.523 -6.028 0.798 1.00 0.00 N ATOM 0 H LYS A 71 4.972 -2.193 -0.133 1.00 0.00 H new ATOM 0 HA LYS A 71 4.664 -3.501 2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.831 -2.553 0.946 1.00 0.00 H new ATOM 0 HB3 LYS A 71 3.123 -3.808 -0.241 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.289 -5.511 1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.520 -4.573 2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.279 -4.196 2.431 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.774 -2.940 1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 71 -0.794 -4.074 0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 71 0.685 -4.859 -0.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -1.223 -6.360 0.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 0.251 -6.719 0.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -0.979 -5.924 1.727 1.00 0.00 H new ATOM 1107 N GLN A 72 5.435 -5.382 -0.240 1.00 0.00 N ATOM 1108 CA GLN A 72 5.949 -6.690 -0.627 1.00 0.00 C ATOM 1109 C GLN A 72 7.271 -6.985 0.075 1.00 0.00 C ATOM 1110 O GLN A 72 7.629 -8.143 0.287 1.00 0.00 O ATOM 1111 CB GLN A 72 6.137 -6.760 -2.143 1.00 0.00 C ATOM 1112 CG GLN A 72 5.192 -7.733 -2.829 1.00 0.00 C ATOM 1113 CD GLN A 72 3.943 -7.057 -3.362 1.00 0.00 C ATOM 1114 OE1 GLN A 72 2.827 -7.380 -2.955 1.00 0.00 O ATOM 1115 NE2 GLN A 72 4.126 -6.113 -4.278 1.00 0.00 N ATOM 0 H GLN A 72 5.317 -4.729 -1.014 1.00 0.00 H new ATOM 0 HA GLN A 72 5.221 -7.442 -0.323 1.00 0.00 H new ATOM 0 HB2 GLN A 72 5.991 -5.766 -2.565 1.00 0.00 H new ATOM 0 HB3 GLN A 72 7.165 -7.051 -2.360 1.00 0.00 H new ATOM 0 HG2 GLN A 72 5.714 -8.222 -3.651 1.00 0.00 H new ATOM 0 HG3 GLN A 72 4.905 -8.513 -2.124 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.069 -5.878 -4.586 1.00 0.00 H new ATOM 0 HE22 GLN A 72 3.323 -5.623 -4.673 1.00 0.00 H new ATOM 1124 N PHE A 73 7.994 -5.928 0.432 1.00 0.00 N ATOM 1125 CA PHE A 73 9.278 -6.073 1.108 1.00 0.00 C ATOM 1126 C PHE A 73 9.091 -6.639 2.513 1.00 0.00 C ATOM 1127 O PHE A 73 9.597 -7.715 2.832 1.00 0.00 O ATOM 1128 CB PHE A 73 9.995 -4.723 1.181 1.00 0.00 C ATOM 1129 CG PHE A 73 11.312 -4.783 1.900 1.00 0.00 C ATOM 1130 CD1 PHE A 73 11.371 -4.653 3.278 1.00 0.00 C ATOM 1131 CD2 PHE A 73 12.492 -4.968 1.198 1.00 0.00 C ATOM 1132 CE1 PHE A 73 12.581 -4.708 3.943 1.00 0.00 C ATOM 1133 CE2 PHE A 73 13.705 -5.024 1.858 1.00 0.00 C ATOM 1134 CZ PHE A 73 13.750 -4.892 3.232 1.00 0.00 C ATOM 0 H PHE A 73 7.712 -4.962 0.264 1.00 0.00 H new ATOM 0 HA PHE A 73 9.888 -6.770 0.532 1.00 0.00 H new ATOM 0 HB2 PHE A 73 10.159 -4.352 0.169 1.00 0.00 H new ATOM 0 HB3 PHE A 73 9.348 -4.004 1.683 1.00 0.00 H new ATOM 0 HD1 PHE A 73 10.460 -4.507 3.839 1.00 0.00 H new ATOM 0 HD2 PHE A 73 12.464 -5.070 0.123 1.00 0.00 H new ATOM 0 HE1 PHE A 73 12.612 -4.607 5.018 1.00 0.00 H new ATOM 0 HE2 PHE A 73 14.618 -5.171 1.299 1.00 0.00 H new ATOM 0 HZ PHE A 73 14.697 -4.933 3.749 1.00 0.00 H new ATOM 1144 N PHE A 74 8.363 -5.906 3.348 1.00 0.00 N ATOM 1145 CA PHE A 74 8.110 -6.333 4.719 1.00 0.00 C ATOM 1146 C PHE A 74 7.340 -7.651 4.745 1.00 0.00 C ATOM 1147 O PHE A 74 7.471 -8.441 5.681 1.00 0.00 O ATOM 1148 CB PHE A 74 7.328 -5.257 5.475 1.00 0.00 C ATOM 1149 CG PHE A 74 8.154 -4.055 5.831 1.00 0.00 C ATOM 1150 CD1 PHE A 74 9.154 -4.142 6.786 1.00 0.00 C ATOM 1151 CD2 PHE A 74 7.931 -2.836 5.210 1.00 0.00 C ATOM 1152 CE1 PHE A 74 9.916 -3.037 7.115 1.00 0.00 C ATOM 1153 CE2 PHE A 74 8.690 -1.728 5.535 1.00 0.00 C ATOM 1154 CZ PHE A 74 9.683 -1.828 6.489 1.00 0.00 C ATOM 0 H PHE A 74 7.938 -5.013 3.099 1.00 0.00 H new ATOM 0 HA PHE A 74 9.072 -6.485 5.209 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.482 -4.939 4.866 1.00 0.00 H new ATOM 0 HB3 PHE A 74 6.919 -5.690 6.388 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.340 -5.085 7.279 1.00 0.00 H new ATOM 0 HD2 PHE A 74 7.155 -2.751 4.464 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.693 -3.119 7.861 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.507 -0.784 5.043 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.276 -0.963 6.745 1.00 0.00 H new ATOM 1164 N LEU A 75 6.537 -7.880 3.712 1.00 0.00 N ATOM 1165 CA LEU A 75 5.745 -9.101 3.615 1.00 0.00 C ATOM 1166 C LEU A 75 6.636 -10.336 3.690 1.00 0.00 C ATOM 1167 O LEU A 75 6.523 -11.139 4.616 1.00 0.00 O ATOM 1168 CB LEU A 75 4.946 -9.112 2.311 1.00 0.00 C ATOM 1169 CG LEU A 75 3.466 -8.749 2.426 1.00 0.00 C ATOM 1170 CD1 LEU A 75 2.900 -8.375 1.065 1.00 0.00 C ATOM 1171 CD2 LEU A 75 2.680 -9.902 3.034 1.00 0.00 C ATOM 0 H LEU A 75 6.417 -7.236 2.930 1.00 0.00 H new ATOM 0 HA LEU A 75 5.054 -9.124 4.457 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.416 -8.418 1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 75 5.022 -10.106 1.870 1.00 0.00 H new ATOM 0 HG LEU A 75 3.374 -7.885 3.084 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.845 -8.120 1.167 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.444 -7.518 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 75 3.005 -9.219 0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.628 -9.626 3.108 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.780 -10.784 2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.068 -10.123 4.028 1.00 0.00 H new