USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 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 Set 1.1: A 39 THR OG1 : rot -78:sc= 0.38 USER MOD Set 1.2: A 45 THR OG1 : rot -63:sc= -2.79! USER MOD Set 2.1: A 14 ASN : amide:sc= 1.01 K(o=2.1,f=1.5) USER MOD Set 2.2: A 29 TYR OH : rot 174:sc= 1.07 USER MOD Single : A 16 MET CE :methyl -134:sc= -0.529 (180deg=-4.4!) USER MOD Single : A 18 HIS : no HD1:sc= -0.675 K(o=-0.67,f=-1.6!) USER MOD Single : A 19 GLN : amide:sc= -0.0131 X(o=-0.013,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.508 K(o=-0.51,f=-3.7!) USER MOD Single : A 23 MET CE :methyl -117:sc= -0.671 (180deg=-4.13!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.893 K(o=-0.89,f=-0.21) USER MOD Single : A 34 GLN : amide:sc= -1.13 K(o=-1.1,f=-2.4!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 41 SER OG : rot 56:sc= 1.29 USER MOD Single : A 46 THR OG1 : rot -53:sc= 0.294 USER MOD Single : A 48 ASN : amide:sc= -4.17! K(o=-4.2!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 148 N ASN A 14 -7.762 -1.167 -2.921 1.00 0.00 N ATOM 149 CA ASN A 14 -7.551 -0.529 -4.210 1.00 0.00 C ATOM 150 C ASN A 14 -7.502 0.988 -4.020 1.00 0.00 C ATOM 151 O ASN A 14 -6.469 1.614 -4.255 1.00 0.00 O ATOM 152 CB ASN A 14 -8.694 -0.848 -5.176 1.00 0.00 C ATOM 153 CG ASN A 14 -8.164 -1.498 -6.455 1.00 0.00 C ATOM 154 OD1 ASN A 14 -7.118 -1.146 -6.975 1.00 0.00 O ATOM 155 ND2 ASN A 14 -8.943 -2.465 -6.933 1.00 0.00 N ATOM 0 HA ASN A 14 -6.615 -0.904 -4.623 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.408 -1.516 -4.693 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.231 0.067 -5.424 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.677 -2.961 -7.784 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.806 -2.711 -6.449 1.00 0.00 H new ATOM 162 N ALA A 15 -8.631 1.537 -3.596 1.00 0.00 N ATOM 163 CA ALA A 15 -8.729 2.969 -3.372 1.00 0.00 C ATOM 164 C ALA A 15 -7.499 3.446 -2.597 1.00 0.00 C ATOM 165 O ALA A 15 -6.770 4.322 -3.060 1.00 0.00 O ATOM 166 CB ALA A 15 -10.037 3.283 -2.642 1.00 0.00 C ATOM 0 H ALA A 15 -9.486 1.016 -3.402 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.748 3.505 -4.321 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.111 4.357 -2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.880 2.952 -3.248 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.053 2.764 -1.684 1.00 0.00 H new ATOM 172 N MET A 16 -7.306 2.848 -1.431 1.00 0.00 N ATOM 173 CA MET A 16 -6.177 3.200 -0.587 1.00 0.00 C ATOM 174 C MET A 16 -4.908 3.387 -1.420 1.00 0.00 C ATOM 175 O MET A 16 -4.312 4.463 -1.417 1.00 0.00 O ATOM 176 CB MET A 16 -5.950 2.097 0.449 1.00 0.00 C ATOM 177 CG MET A 16 -6.981 2.183 1.576 1.00 0.00 C ATOM 178 SD MET A 16 -7.774 0.599 1.799 1.00 0.00 S ATOM 179 CE MET A 16 -6.593 -0.190 2.879 1.00 0.00 C ATOM 0 H MET A 16 -7.913 2.122 -1.051 1.00 0.00 H new ATOM 0 HA MET A 16 -6.402 4.141 -0.085 1.00 0.00 H new ATOM 0 HB2 MET A 16 -6.014 1.122 -0.033 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.945 2.183 0.863 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.495 2.489 2.502 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.727 2.943 1.341 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.396 -1.202 2.525 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.664 0.381 2.882 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.996 -0.231 3.891 1.00 0.00 H new ATOM 189 N ALA A 17 -4.531 2.323 -2.114 1.00 0.00 N ATOM 190 CA ALA A 17 -3.343 2.357 -2.950 1.00 0.00 C ATOM 191 C ALA A 17 -3.308 3.675 -3.726 1.00 0.00 C ATOM 192 O ALA A 17 -2.413 4.494 -3.525 1.00 0.00 O ATOM 193 CB ALA A 17 -3.333 1.136 -3.873 1.00 0.00 C ATOM 0 H ALA A 17 -5.027 1.432 -2.114 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.442 2.311 -2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.442 1.161 -4.500 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.329 0.226 -3.273 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.222 1.150 -4.504 1.00 0.00 H new ATOM 199 N HIS A 18 -4.293 3.838 -4.597 1.00 0.00 N ATOM 200 CA HIS A 18 -4.387 5.042 -5.404 1.00 0.00 C ATOM 201 C HIS A 18 -4.032 6.261 -4.550 1.00 0.00 C ATOM 202 O HIS A 18 -3.039 6.939 -4.811 1.00 0.00 O ATOM 203 CB HIS A 18 -5.767 5.155 -6.055 1.00 0.00 C ATOM 204 CG HIS A 18 -6.227 6.576 -6.278 1.00 0.00 C ATOM 205 ND1 HIS A 18 -5.400 7.558 -6.795 1.00 0.00 N ATOM 206 CD2 HIS A 18 -7.434 7.169 -6.050 1.00 0.00 C ATOM 207 CE1 HIS A 18 -6.089 8.688 -6.870 1.00 0.00 C ATOM 208 NE2 HIS A 18 -7.349 8.444 -6.407 1.00 0.00 N ATOM 0 H HIS A 18 -5.033 3.156 -4.761 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.668 4.993 -6.222 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.749 4.635 -7.013 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.496 4.642 -5.428 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.310 6.683 -5.647 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.718 9.635 -7.234 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -8.102 9.129 -6.345 1.00 0.00 H new ATOM 216 N GLN A 19 -4.864 6.503 -3.548 1.00 0.00 N ATOM 217 CA GLN A 19 -4.651 7.629 -2.654 1.00 0.00 C ATOM 218 C GLN A 19 -3.163 7.773 -2.328 1.00 0.00 C ATOM 219 O GLN A 19 -2.610 8.869 -2.409 1.00 0.00 O ATOM 220 CB GLN A 19 -5.480 7.480 -1.377 1.00 0.00 C ATOM 221 CG GLN A 19 -6.712 8.387 -1.414 1.00 0.00 C ATOM 222 CD GLN A 19 -7.566 8.202 -0.158 1.00 0.00 C ATOM 223 OE1 GLN A 19 -7.108 8.350 0.963 1.00 0.00 O ATOM 224 NE2 GLN A 19 -8.830 7.872 -0.407 1.00 0.00 N ATOM 0 H GLN A 19 -5.687 5.939 -3.335 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.982 8.536 -3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.792 6.442 -1.260 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.867 7.728 -0.510 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.399 9.428 -1.496 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.307 8.162 -2.299 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.149 7.764 -1.370 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.481 7.727 0.365 1.00 0.00 H new ATOM 233 N ILE A 20 -2.558 6.652 -1.966 1.00 0.00 N ATOM 234 CA ILE A 20 -1.145 6.640 -1.627 1.00 0.00 C ATOM 235 C ILE A 20 -0.324 6.993 -2.870 1.00 0.00 C ATOM 236 O ILE A 20 0.520 7.887 -2.827 1.00 0.00 O ATOM 237 CB ILE A 20 -0.757 5.302 -0.994 1.00 0.00 C ATOM 238 CG1 ILE A 20 -1.565 5.044 0.280 1.00 0.00 C ATOM 239 CG2 ILE A 20 0.750 5.232 -0.740 1.00 0.00 C ATOM 240 CD1 ILE A 20 -1.364 3.611 0.776 1.00 0.00 C ATOM 0 H ILE A 20 -3.020 5.745 -1.900 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.927 7.398 -0.874 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.002 4.507 -1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.262 5.747 1.056 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.623 5.220 0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.999 4.271 -0.290 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.284 5.339 -1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.043 6.036 -0.065 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.949 3.454 1.682 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.691 2.911 0.007 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.309 3.446 0.992 1.00 0.00 H new ATOM 252 N GLN A 21 -0.600 6.271 -3.946 1.00 0.00 N ATOM 253 CA GLN A 21 0.103 6.497 -5.198 1.00 0.00 C ATOM 254 C GLN A 21 0.335 7.994 -5.414 1.00 0.00 C ATOM 255 O GLN A 21 1.398 8.399 -5.883 1.00 0.00 O ATOM 256 CB GLN A 21 -0.662 5.886 -6.374 1.00 0.00 C ATOM 257 CG GLN A 21 0.240 5.748 -7.602 1.00 0.00 C ATOM 258 CD GLN A 21 0.813 4.333 -7.706 1.00 0.00 C ATOM 259 OE1 GLN A 21 0.303 3.479 -8.413 1.00 0.00 O ATOM 260 NE2 GLN A 21 1.898 4.133 -6.963 1.00 0.00 N ATOM 0 H GLN A 21 -1.300 5.530 -3.977 1.00 0.00 H new ATOM 0 HA GLN A 21 1.073 6.003 -5.142 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.050 4.907 -6.091 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.521 6.511 -6.618 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.328 5.981 -8.503 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.054 6.470 -7.543 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.273 4.892 -6.394 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.355 3.221 -6.963 1.00 0.00 H new ATOM 269 N GLU A 22 -0.676 8.774 -5.061 1.00 0.00 N ATOM 270 CA GLU A 22 -0.595 10.217 -5.211 1.00 0.00 C ATOM 271 C GLU A 22 0.520 10.781 -4.327 1.00 0.00 C ATOM 272 O GLU A 22 1.498 11.331 -4.830 1.00 0.00 O ATOM 273 CB GLU A 22 -1.937 10.878 -4.889 1.00 0.00 C ATOM 274 CG GLU A 22 -2.923 10.709 -6.046 1.00 0.00 C ATOM 275 CD GLU A 22 -2.920 11.941 -6.953 1.00 0.00 C ATOM 276 OE1 GLU A 22 -3.592 12.925 -6.575 1.00 0.00 O ATOM 277 OE2 GLU A 22 -2.247 11.871 -8.004 1.00 0.00 O ATOM 0 H GLU A 22 -1.555 8.434 -4.672 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.357 10.442 -6.251 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.355 10.438 -3.983 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.785 11.938 -4.688 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.660 9.825 -6.627 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.926 10.545 -5.653 1.00 0.00 H new ATOM 284 N MET A 23 0.335 10.623 -3.024 1.00 0.00 N ATOM 285 CA MET A 23 1.313 11.109 -2.066 1.00 0.00 C ATOM 286 C MET A 23 2.676 10.453 -2.292 1.00 0.00 C ATOM 287 O MET A 23 3.700 11.134 -2.320 1.00 0.00 O ATOM 288 CB MET A 23 0.830 10.806 -0.646 1.00 0.00 C ATOM 289 CG MET A 23 -0.500 11.506 -0.358 1.00 0.00 C ATOM 290 SD MET A 23 -1.590 10.403 0.526 1.00 0.00 S ATOM 291 CE MET A 23 -0.623 10.127 2.001 1.00 0.00 C ATOM 0 H MET A 23 -0.477 10.166 -2.610 1.00 0.00 H new ATOM 0 HA MET A 23 1.422 12.185 -2.201 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.713 9.730 -0.520 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.580 11.132 0.074 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.326 12.407 0.230 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.966 11.819 -1.292 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.356 9.072 2.069 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.285 10.729 1.959 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.206 10.411 2.877 1.00 0.00 H new ATOM 301 N PHE A 24 2.646 9.138 -2.449 1.00 0.00 N ATOM 302 CA PHE A 24 3.866 8.382 -2.673 1.00 0.00 C ATOM 303 C PHE A 24 3.767 7.545 -3.950 1.00 0.00 C ATOM 304 O PHE A 24 3.545 6.336 -3.888 1.00 0.00 O ATOM 305 CB PHE A 24 4.038 7.445 -1.475 1.00 0.00 C ATOM 306 CG PHE A 24 3.950 8.148 -0.119 1.00 0.00 C ATOM 307 CD1 PHE A 24 2.735 8.413 0.432 1.00 0.00 C ATOM 308 CD2 PHE A 24 5.087 8.506 0.536 1.00 0.00 C ATOM 309 CE1 PHE A 24 2.654 9.065 1.691 1.00 0.00 C ATOM 310 CE2 PHE A 24 5.005 9.158 1.795 1.00 0.00 C ATOM 311 CZ PHE A 24 3.790 9.424 2.346 1.00 0.00 C ATOM 0 H PHE A 24 1.795 8.576 -2.425 1.00 0.00 H new ATOM 0 HA PHE A 24 4.710 9.063 -2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.274 6.669 -1.521 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.004 6.946 -1.552 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.832 8.128 -0.088 1.00 0.00 H new ATOM 0 HD2 PHE A 24 6.052 8.295 0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.689 9.276 2.128 1.00 0.00 H new ATOM 0 HE2 PHE A 24 5.908 9.443 2.315 1.00 0.00 H new ATOM 0 HZ PHE A 24 3.728 9.920 3.303 1.00 0.00 H new ATOM 321 N PRO A 25 3.939 8.238 -5.107 1.00 0.00 N ATOM 322 CA PRO A 25 3.871 7.572 -6.396 1.00 0.00 C ATOM 323 C PRO A 25 5.137 6.753 -6.658 1.00 0.00 C ATOM 324 O PRO A 25 5.102 5.768 -7.394 1.00 0.00 O ATOM 325 CB PRO A 25 3.667 8.689 -7.406 1.00 0.00 C ATOM 326 CG PRO A 25 4.092 9.968 -6.704 1.00 0.00 C ATOM 327 CD PRO A 25 4.203 9.670 -5.218 1.00 0.00 C ATOM 0 HA PRO A 25 3.058 6.848 -6.453 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.263 8.519 -8.302 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.625 8.744 -7.722 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.047 10.319 -7.095 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.365 10.760 -6.881 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.193 9.921 -4.837 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.483 10.251 -4.643 1.00 0.00 H new ATOM 335 N GLN A 26 6.224 7.190 -6.040 1.00 0.00 N ATOM 336 CA GLN A 26 7.499 6.510 -6.197 1.00 0.00 C ATOM 337 C GLN A 26 7.315 4.999 -6.051 1.00 0.00 C ATOM 338 O GLN A 26 7.713 4.234 -6.928 1.00 0.00 O ATOM 339 CB GLN A 26 8.528 7.037 -5.195 1.00 0.00 C ATOM 340 CG GLN A 26 8.043 6.844 -3.757 1.00 0.00 C ATOM 341 CD GLN A 26 8.872 7.681 -2.781 1.00 0.00 C ATOM 342 OE1 GLN A 26 9.864 7.235 -2.228 1.00 0.00 O ATOM 343 NE2 GLN A 26 8.411 8.916 -2.602 1.00 0.00 N ATOM 0 H GLN A 26 6.249 8.007 -5.429 1.00 0.00 H new ATOM 0 HA GLN A 26 7.878 6.715 -7.198 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.476 6.518 -5.335 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.713 8.095 -5.381 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.993 7.127 -3.683 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.110 5.790 -3.485 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.574 9.225 -3.097 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.894 9.554 -1.970 1.00 0.00 H new ATOM 352 N VAL A 27 6.712 4.613 -4.936 1.00 0.00 N ATOM 353 CA VAL A 27 6.471 3.206 -4.664 1.00 0.00 C ATOM 354 C VAL A 27 5.489 2.652 -5.698 1.00 0.00 C ATOM 355 O VAL A 27 4.543 3.334 -6.090 1.00 0.00 O ATOM 356 CB VAL A 27 5.985 3.028 -3.224 1.00 0.00 C ATOM 357 CG1 VAL A 27 4.743 3.879 -2.954 1.00 0.00 C ATOM 358 CG2 VAL A 27 5.717 1.553 -2.914 1.00 0.00 C ATOM 0 H VAL A 27 6.383 5.250 -4.210 1.00 0.00 H new ATOM 0 HA VAL A 27 7.395 2.636 -4.755 1.00 0.00 H new ATOM 0 HB VAL A 27 6.777 3.372 -2.559 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.419 3.733 -1.924 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.981 4.931 -3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.943 3.580 -3.631 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.373 1.454 -1.884 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.952 1.172 -3.591 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.635 0.981 -3.046 1.00 0.00 H new ATOM 368 N PRO A 28 5.755 1.387 -6.123 1.00 0.00 N ATOM 369 CA PRO A 28 4.906 0.734 -7.104 1.00 0.00 C ATOM 370 C PRO A 28 3.586 0.282 -6.474 1.00 0.00 C ATOM 371 O PRO A 28 3.557 -0.135 -5.318 1.00 0.00 O ATOM 372 CB PRO A 28 5.737 -0.423 -7.635 1.00 0.00 C ATOM 373 CG PRO A 28 6.832 -0.656 -6.607 1.00 0.00 C ATOM 374 CD PRO A 28 6.866 0.549 -5.681 1.00 0.00 C ATOM 0 HA PRO A 28 4.611 1.400 -7.914 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.126 -1.316 -7.764 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.161 -0.184 -8.610 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.637 -1.567 -6.041 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.796 -0.787 -7.099 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.748 0.251 -4.639 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.816 1.079 -5.755 1.00 0.00 H new ATOM 382 N TYR A 29 2.526 0.382 -7.263 1.00 0.00 N ATOM 383 CA TYR A 29 1.207 -0.011 -6.797 1.00 0.00 C ATOM 384 C TYR A 29 1.206 -1.462 -6.314 1.00 0.00 C ATOM 385 O TYR A 29 0.798 -1.745 -5.188 1.00 0.00 O ATOM 386 CB TYR A 29 0.279 0.112 -8.007 1.00 0.00 C ATOM 387 CG TYR A 29 -1.199 0.270 -7.644 1.00 0.00 C ATOM 388 CD1 TYR A 29 -1.667 1.479 -7.170 1.00 0.00 C ATOM 389 CD2 TYR A 29 -2.063 -0.796 -7.791 1.00 0.00 C ATOM 390 CE1 TYR A 29 -3.058 1.628 -6.829 1.00 0.00 C ATOM 391 CE2 TYR A 29 -3.454 -0.647 -7.449 1.00 0.00 C ATOM 392 CZ TYR A 29 -3.883 0.558 -6.985 1.00 0.00 C ATOM 393 OH TYR A 29 -5.197 0.698 -6.662 1.00 0.00 O ATOM 0 H TYR A 29 2.554 0.729 -8.222 1.00 0.00 H new ATOM 0 HA TYR A 29 0.892 0.616 -5.963 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.589 0.969 -8.604 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.396 -0.772 -8.633 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.990 2.313 -7.055 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.696 -1.742 -8.162 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.438 2.568 -6.458 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.141 -1.473 -7.558 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.684 -0.114 -6.914 1.00 0.00 H new ATOM 403 N HIS A 30 1.668 -2.344 -7.188 1.00 0.00 N ATOM 404 CA HIS A 30 1.725 -3.759 -6.864 1.00 0.00 C ATOM 405 C HIS A 30 2.207 -3.937 -5.423 1.00 0.00 C ATOM 406 O HIS A 30 1.561 -4.619 -4.629 1.00 0.00 O ATOM 407 CB HIS A 30 2.590 -4.514 -7.876 1.00 0.00 C ATOM 408 CG HIS A 30 2.980 -5.904 -7.435 1.00 0.00 C ATOM 409 ND1 HIS A 30 2.475 -7.048 -8.027 1.00 0.00 N ATOM 410 CD2 HIS A 30 3.832 -6.322 -6.454 1.00 0.00 C ATOM 411 CE1 HIS A 30 3.004 -8.101 -7.423 1.00 0.00 C ATOM 412 NE2 HIS A 30 3.845 -7.649 -6.448 1.00 0.00 N ATOM 0 H HIS A 30 2.006 -2.106 -8.120 1.00 0.00 H new ATOM 0 HA HIS A 30 0.727 -4.191 -6.932 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.050 -4.582 -8.821 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.495 -3.937 -8.067 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.399 -5.682 -5.795 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.805 -9.136 -7.660 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.393 -8.235 -5.818 1.00 0.00 H new ATOM 420 N LEU A 31 3.338 -3.312 -5.130 1.00 0.00 N ATOM 421 CA LEU A 31 3.913 -3.392 -3.798 1.00 0.00 C ATOM 422 C LEU A 31 2.933 -2.797 -2.786 1.00 0.00 C ATOM 423 O LEU A 31 2.569 -3.451 -1.810 1.00 0.00 O ATOM 424 CB LEU A 31 5.297 -2.739 -3.772 1.00 0.00 C ATOM 425 CG LEU A 31 6.488 -3.682 -3.952 1.00 0.00 C ATOM 426 CD1 LEU A 31 7.793 -2.896 -4.089 1.00 0.00 C ATOM 427 CD2 LEU A 31 6.551 -4.707 -2.819 1.00 0.00 C ATOM 0 H LEU A 31 3.871 -2.748 -5.792 1.00 0.00 H new ATOM 0 HA LEU A 31 4.071 -4.432 -3.514 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.335 -1.984 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.413 -2.217 -2.822 1.00 0.00 H new ATOM 0 HG LEU A 31 6.348 -4.237 -4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.624 -3.590 -4.216 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.733 -2.239 -4.957 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.953 -2.298 -3.192 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.407 -5.365 -2.971 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.656 -4.189 -1.866 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.635 -5.298 -2.812 1.00 0.00 H new ATOM 439 N VAL A 32 2.533 -1.562 -3.054 1.00 0.00 N ATOM 440 CA VAL A 32 1.601 -0.871 -2.179 1.00 0.00 C ATOM 441 C VAL A 32 0.499 -1.840 -1.747 1.00 0.00 C ATOM 442 O VAL A 32 0.376 -2.160 -0.566 1.00 0.00 O ATOM 443 CB VAL A 32 1.060 0.379 -2.874 1.00 0.00 C ATOM 444 CG1 VAL A 32 -0.240 0.852 -2.218 1.00 0.00 C ATOM 445 CG2 VAL A 32 2.105 1.496 -2.887 1.00 0.00 C ATOM 0 H VAL A 32 2.837 -1.023 -3.864 1.00 0.00 H new ATOM 0 HA VAL A 32 2.106 -0.531 -1.275 1.00 0.00 H new ATOM 0 HB VAL A 32 0.838 0.117 -3.908 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.604 1.742 -2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.989 0.063 -2.285 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.054 1.088 -1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.694 2.373 -3.387 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.374 1.755 -1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.993 1.157 -3.420 1.00 0.00 H new ATOM 455 N LEU A 33 -0.275 -2.280 -2.728 1.00 0.00 N ATOM 456 CA LEU A 33 -1.363 -3.207 -2.465 1.00 0.00 C ATOM 457 C LEU A 33 -0.904 -4.249 -1.443 1.00 0.00 C ATOM 458 O LEU A 33 -1.385 -4.268 -0.311 1.00 0.00 O ATOM 459 CB LEU A 33 -1.880 -3.812 -3.771 1.00 0.00 C ATOM 460 CG LEU A 33 -2.913 -2.980 -4.534 1.00 0.00 C ATOM 461 CD1 LEU A 33 -3.003 -3.423 -5.996 1.00 0.00 C ATOM 462 CD2 LEU A 33 -4.275 -3.024 -3.837 1.00 0.00 C ATOM 0 H LEU A 33 -0.170 -2.012 -3.707 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.212 -2.683 -2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.029 -3.989 -4.428 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.319 -4.785 -3.549 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.583 -1.941 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.744 -2.816 -6.515 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.032 -3.298 -6.475 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.297 -4.472 -6.041 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.991 -2.425 -4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.625 -4.055 -3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -4.180 -2.623 -2.828 1.00 0.00 H new ATOM 474 N GLN A 34 0.021 -5.091 -1.880 1.00 0.00 N ATOM 475 CA GLN A 34 0.551 -6.134 -1.017 1.00 0.00 C ATOM 476 C GLN A 34 0.726 -5.606 0.408 1.00 0.00 C ATOM 477 O GLN A 34 0.013 -6.021 1.320 1.00 0.00 O ATOM 478 CB GLN A 34 1.870 -6.681 -1.566 1.00 0.00 C ATOM 479 CG GLN A 34 1.995 -8.182 -1.296 1.00 0.00 C ATOM 480 CD GLN A 34 3.342 -8.512 -0.649 1.00 0.00 C ATOM 481 OE1 GLN A 34 3.427 -8.906 0.502 1.00 0.00 O ATOM 482 NE2 GLN A 34 4.387 -8.330 -1.452 1.00 0.00 N ATOM 0 H GLN A 34 0.417 -5.073 -2.820 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.163 -6.957 -0.993 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.927 -6.495 -2.638 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.706 -6.154 -1.106 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.185 -8.507 -0.643 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.892 -8.733 -2.231 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.245 -7.998 -2.406 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.330 -8.523 -1.114 1.00 0.00 H new ATOM 491 N ASP A 35 1.679 -4.697 0.555 1.00 0.00 N ATOM 492 CA ASP A 35 1.957 -4.108 1.854 1.00 0.00 C ATOM 493 C ASP A 35 0.637 -3.755 2.542 1.00 0.00 C ATOM 494 O ASP A 35 0.472 -3.996 3.737 1.00 0.00 O ATOM 495 CB ASP A 35 2.775 -2.823 1.712 1.00 0.00 C ATOM 496 CG ASP A 35 3.550 -2.408 2.964 1.00 0.00 C ATOM 497 OD1 ASP A 35 4.588 -3.051 3.229 1.00 0.00 O ATOM 498 OD2 ASP A 35 3.086 -1.456 3.629 1.00 0.00 O ATOM 0 H ASP A 35 2.268 -4.354 -0.204 1.00 0.00 H new ATOM 0 HA ASP A 35 2.523 -4.833 2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.481 -2.948 0.891 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.103 -2.011 1.433 1.00 0.00 H new ATOM 503 N LEU A 36 -0.270 -3.190 1.758 1.00 0.00 N ATOM 504 CA LEU A 36 -1.570 -2.802 2.277 1.00 0.00 C ATOM 505 C LEU A 36 -2.261 -4.027 2.879 1.00 0.00 C ATOM 506 O LEU A 36 -2.848 -3.946 3.957 1.00 0.00 O ATOM 507 CB LEU A 36 -2.392 -2.103 1.193 1.00 0.00 C ATOM 508 CG LEU A 36 -2.819 -0.665 1.498 1.00 0.00 C ATOM 509 CD1 LEU A 36 -1.665 0.311 1.263 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.065 -0.282 0.697 1.00 0.00 C ATOM 0 H LEU A 36 -0.130 -2.992 0.767 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.458 -2.073 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.812 -2.101 0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.288 -2.695 1.006 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.083 -0.604 2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.995 1.325 1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.829 0.050 1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.347 0.254 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.347 0.744 0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.852 -0.365 -0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.884 -0.952 0.956 1.00 0.00 H new ATOM 522 N GLN A 37 -2.168 -5.134 2.156 1.00 0.00 N ATOM 523 CA GLN A 37 -2.777 -6.374 2.605 1.00 0.00 C ATOM 524 C GLN A 37 -2.105 -6.860 3.891 1.00 0.00 C ATOM 525 O GLN A 37 -2.596 -7.781 4.542 1.00 0.00 O ATOM 526 CB GLN A 37 -2.709 -7.444 1.514 1.00 0.00 C ATOM 527 CG GLN A 37 -3.909 -7.341 0.570 1.00 0.00 C ATOM 528 CD GLN A 37 -4.243 -8.703 -0.043 1.00 0.00 C ATOM 529 OE1 GLN A 37 -3.376 -9.498 -0.364 1.00 0.00 O ATOM 530 NE2 GLN A 37 -5.547 -8.926 -0.187 1.00 0.00 N ATOM 0 H GLN A 37 -1.680 -5.197 1.263 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.829 -6.184 2.817 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.785 -7.332 0.947 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.685 -8.433 1.971 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.773 -6.962 1.115 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.692 -6.625 -0.223 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.221 -8.217 0.103 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.873 -9.806 -0.587 1.00 0.00 H new ATOM 539 N LEU A 38 -0.993 -6.219 4.219 1.00 0.00 N ATOM 540 CA LEU A 38 -0.250 -6.574 5.416 1.00 0.00 C ATOM 541 C LEU A 38 -0.491 -5.515 6.494 1.00 0.00 C ATOM 542 O LEU A 38 -1.035 -5.818 7.555 1.00 0.00 O ATOM 543 CB LEU A 38 1.228 -6.788 5.085 1.00 0.00 C ATOM 544 CG LEU A 38 1.536 -7.253 3.660 1.00 0.00 C ATOM 545 CD1 LEU A 38 2.995 -7.695 3.530 1.00 0.00 C ATOM 546 CD2 LEU A 38 0.564 -8.350 3.219 1.00 0.00 C ATOM 0 H LEU A 38 -0.588 -5.456 3.677 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.605 -7.524 5.816 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.759 -5.853 5.263 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.633 -7.522 5.781 1.00 0.00 H new ATOM 0 HG LEU A 38 1.395 -6.407 2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.187 -8.021 2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.651 -6.860 3.774 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.188 -8.520 4.216 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.805 -8.663 2.203 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.650 -9.204 3.891 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.456 -7.966 3.248 1.00 0.00 H new ATOM 558 N THR A 39 -0.075 -4.296 6.185 1.00 0.00 N ATOM 559 CA THR A 39 -0.239 -3.191 7.114 1.00 0.00 C ATOM 560 C THR A 39 -1.723 -2.869 7.303 1.00 0.00 C ATOM 561 O THR A 39 -2.163 -2.581 8.415 1.00 0.00 O ATOM 562 CB THR A 39 0.578 -2.008 6.591 1.00 0.00 C ATOM 563 OG1 THR A 39 0.178 -1.886 5.229 1.00 0.00 O ATOM 564 CG2 THR A 39 2.074 -2.318 6.515 1.00 0.00 C ATOM 0 H THR A 39 0.376 -4.049 5.304 1.00 0.00 H new ATOM 0 HA THR A 39 0.134 -3.449 8.105 1.00 0.00 H new ATOM 0 HB THR A 39 0.420 -1.143 7.236 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.634 -2.567 4.692 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.608 -1.446 6.138 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.445 -2.568 7.509 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.237 -3.161 5.844 1.00 0.00 H new ATOM 572 N ARG A 40 -2.454 -2.929 6.199 1.00 0.00 N ATOM 573 CA ARG A 40 -3.879 -2.647 6.229 1.00 0.00 C ATOM 574 C ARG A 40 -4.129 -1.234 6.758 1.00 0.00 C ATOM 575 O ARG A 40 -5.054 -1.015 7.539 1.00 0.00 O ATOM 576 CB ARG A 40 -4.621 -3.654 7.110 1.00 0.00 C ATOM 577 CG ARG A 40 -4.544 -5.062 6.518 1.00 0.00 C ATOM 578 CD ARG A 40 -3.804 -6.014 7.461 1.00 0.00 C ATOM 579 NE ARG A 40 -4.752 -6.993 8.038 1.00 0.00 N ATOM 580 CZ ARG A 40 -4.422 -7.899 8.968 1.00 0.00 C ATOM 581 NH1 ARG A 40 -3.167 -7.955 9.434 1.00 0.00 N ATOM 582 NH2 ARG A 40 -5.348 -8.748 9.434 1.00 0.00 N ATOM 0 H ARG A 40 -2.086 -3.169 5.278 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.255 -2.728 5.209 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.191 -3.653 8.111 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.664 -3.355 7.211 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.550 -5.438 6.332 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.034 -5.028 5.555 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.015 -6.535 6.919 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.323 -5.448 8.258 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.717 -6.977 7.707 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.462 -7.308 9.081 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.916 -8.645 10.142 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.304 -8.704 9.081 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.097 -9.438 10.142 1.00 0.00 H new ATOM 596 N SER A 41 -3.289 -0.311 6.312 1.00 0.00 N ATOM 597 CA SER A 41 -3.408 1.075 6.732 1.00 0.00 C ATOM 598 C SER A 41 -2.436 1.947 5.936 1.00 0.00 C ATOM 599 O SER A 41 -1.246 1.999 6.246 1.00 0.00 O ATOM 600 CB SER A 41 -3.147 1.221 8.232 1.00 0.00 C ATOM 601 OG SER A 41 -4.331 1.030 9.001 1.00 0.00 O ATOM 0 H SER A 41 -2.523 -0.496 5.664 1.00 0.00 H new ATOM 0 HA SER A 41 -4.428 1.406 6.535 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.393 0.497 8.541 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.739 2.211 8.434 1.00 0.00 H new ATOM 0 HG SER A 41 -4.725 0.159 8.784 1.00 0.00 H new ATOM 607 N VAL A 42 -2.977 2.611 4.925 1.00 0.00 N ATOM 608 CA VAL A 42 -2.172 3.479 4.083 1.00 0.00 C ATOM 609 C VAL A 42 -1.157 4.226 4.950 1.00 0.00 C ATOM 610 O VAL A 42 -0.058 4.541 4.495 1.00 0.00 O ATOM 611 CB VAL A 42 -3.077 4.417 3.281 1.00 0.00 C ATOM 612 CG1 VAL A 42 -4.221 3.643 2.623 1.00 0.00 C ATOM 613 CG2 VAL A 42 -3.614 5.547 4.161 1.00 0.00 C ATOM 0 H VAL A 42 -3.964 2.565 4.670 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.610 2.891 3.357 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.477 4.866 2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.850 4.332 2.059 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.811 2.891 1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.819 3.153 3.392 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.254 6.199 3.566 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.191 5.125 4.984 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.780 6.124 4.561 1.00 0.00 H new ATOM 623 N GLU A 43 -1.560 4.487 6.185 1.00 0.00 N ATOM 624 CA GLU A 43 -0.699 5.191 7.121 1.00 0.00 C ATOM 625 C GLU A 43 0.540 4.350 7.437 1.00 0.00 C ATOM 626 O GLU A 43 1.667 4.801 7.240 1.00 0.00 O ATOM 627 CB GLU A 43 -1.458 5.552 8.399 1.00 0.00 C ATOM 628 CG GLU A 43 -1.520 7.069 8.589 1.00 0.00 C ATOM 629 CD GLU A 43 -2.790 7.475 9.340 1.00 0.00 C ATOM 630 OE1 GLU A 43 -2.820 7.249 10.569 1.00 0.00 O ATOM 631 OE2 GLU A 43 -3.702 8.003 8.668 1.00 0.00 O ATOM 0 H GLU A 43 -2.471 4.224 6.559 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.374 6.122 6.657 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.468 5.146 8.353 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.969 5.094 9.259 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.643 7.406 9.141 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.494 7.562 7.617 1.00 0.00 H new ATOM 638 N ILE A 44 0.289 3.143 7.923 1.00 0.00 N ATOM 639 CA ILE A 44 1.369 2.236 8.269 1.00 0.00 C ATOM 640 C ILE A 44 2.118 1.833 6.997 1.00 0.00 C ATOM 641 O ILE A 44 3.245 1.344 7.064 1.00 0.00 O ATOM 642 CB ILE A 44 0.835 1.047 9.070 1.00 0.00 C ATOM 643 CG1 ILE A 44 0.286 1.501 10.424 1.00 0.00 C ATOM 644 CG2 ILE A 44 1.903 -0.038 9.219 1.00 0.00 C ATOM 645 CD1 ILE A 44 -1.080 0.871 10.701 1.00 0.00 C ATOM 0 H ILE A 44 -0.647 2.772 8.085 1.00 0.00 H new ATOM 0 HA ILE A 44 2.089 2.732 8.920 1.00 0.00 H new ATOM 0 HB ILE A 44 0.005 0.607 8.517 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.984 1.226 11.214 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.199 2.587 10.439 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.497 -0.872 9.792 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.205 -0.389 8.232 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.769 0.373 9.739 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.447 1.210 11.669 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.782 1.168 9.922 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.985 -0.215 10.709 1.00 0.00 H new ATOM 657 N THR A 45 1.462 2.054 5.867 1.00 0.00 N ATOM 658 CA THR A 45 2.051 1.720 4.582 1.00 0.00 C ATOM 659 C THR A 45 3.228 2.650 4.277 1.00 0.00 C ATOM 660 O THR A 45 4.314 2.189 3.929 1.00 0.00 O ATOM 661 CB THR A 45 0.945 1.773 3.526 1.00 0.00 C ATOM 662 OG1 THR A 45 -0.213 1.309 4.213 1.00 0.00 O ATOM 663 CG2 THR A 45 1.152 0.748 2.409 1.00 0.00 C ATOM 0 H THR A 45 0.528 2.460 5.815 1.00 0.00 H new ATOM 0 HA THR A 45 2.466 0.712 4.587 1.00 0.00 H new ATOM 0 HB THR A 45 0.901 2.774 3.096 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.076 0.381 4.496 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.340 0.828 1.687 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.102 0.941 1.910 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.162 -0.256 2.834 1.00 0.00 H new ATOM 671 N THR A 46 2.971 3.942 4.418 1.00 0.00 N ATOM 672 CA THR A 46 3.995 4.941 4.162 1.00 0.00 C ATOM 673 C THR A 46 5.101 4.852 5.215 1.00 0.00 C ATOM 674 O THR A 46 6.259 5.153 4.931 1.00 0.00 O ATOM 675 CB THR A 46 3.316 6.311 4.108 1.00 0.00 C ATOM 676 OG1 THR A 46 2.997 6.594 5.467 1.00 0.00 O ATOM 677 CG2 THR A 46 1.956 6.263 3.408 1.00 0.00 C ATOM 0 H THR A 46 2.069 4.320 4.706 1.00 0.00 H new ATOM 0 HA THR A 46 4.486 4.768 3.204 1.00 0.00 H new ATOM 0 HB THR A 46 3.965 7.018 3.592 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.485 5.849 5.845 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.517 7.261 3.397 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.086 5.912 2.384 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.295 5.582 3.944 1.00 0.00 H new ATOM 685 N ASP A 47 4.705 4.437 6.409 1.00 0.00 N ATOM 686 CA ASP A 47 5.649 4.305 7.506 1.00 0.00 C ATOM 687 C ASP A 47 6.846 3.471 7.046 1.00 0.00 C ATOM 688 O ASP A 47 7.927 3.555 7.628 1.00 0.00 O ATOM 689 CB ASP A 47 5.009 3.595 8.701 1.00 0.00 C ATOM 690 CG ASP A 47 5.130 4.335 10.034 1.00 0.00 C ATOM 691 OD1 ASP A 47 4.610 5.469 10.103 1.00 0.00 O ATOM 692 OD2 ASP A 47 5.741 3.750 10.955 1.00 0.00 O ATOM 0 H ASP A 47 3.744 4.188 6.641 1.00 0.00 H new ATOM 0 HA ASP A 47 5.960 5.306 7.805 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.952 3.435 8.486 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.465 2.611 8.806 1.00 0.00 H new ATOM 697 N ASN A 48 6.613 2.684 6.006 1.00 0.00 N ATOM 698 CA ASN A 48 7.659 1.835 5.461 1.00 0.00 C ATOM 699 C ASN A 48 8.503 2.644 4.473 1.00 0.00 C ATOM 700 O ASN A 48 9.731 2.581 4.504 1.00 0.00 O ATOM 701 CB ASN A 48 7.065 0.643 4.709 1.00 0.00 C ATOM 702 CG ASN A 48 5.931 -0.001 5.510 1.00 0.00 C ATOM 703 OD1 ASN A 48 6.092 -0.401 6.651 1.00 0.00 O ATOM 704 ND2 ASN A 48 4.779 -0.077 4.850 1.00 0.00 N ATOM 0 H ASN A 48 5.715 2.616 5.526 1.00 0.00 H new ATOM 0 HA ASN A 48 8.265 1.472 6.291 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.690 0.971 3.739 1.00 0.00 H new ATOM 0 HB3 ASN A 48 7.844 -0.095 4.517 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.961 -0.490 5.298 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.714 0.278 3.896 1.00 0.00 H new ATOM 711 N ILE A 49 7.811 3.385 3.620 1.00 0.00 N ATOM 712 CA ILE A 49 8.482 4.205 2.626 1.00 0.00 C ATOM 713 C ILE A 49 9.140 5.401 3.316 1.00 0.00 C ATOM 714 O ILE A 49 10.322 5.669 3.108 1.00 0.00 O ATOM 715 CB ILE A 49 7.510 4.596 1.511 1.00 0.00 C ATOM 716 CG1 ILE A 49 6.829 3.361 0.918 1.00 0.00 C ATOM 717 CG2 ILE A 49 8.213 5.432 0.439 1.00 0.00 C ATOM 718 CD1 ILE A 49 5.316 3.568 0.812 1.00 0.00 C ATOM 0 H ILE A 49 6.792 3.435 3.597 1.00 0.00 H new ATOM 0 HA ILE A 49 9.278 3.640 2.141 1.00 0.00 H new ATOM 0 HB ILE A 49 6.727 5.219 1.944 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.241 3.152 -0.069 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.038 2.491 1.541 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.500 5.697 -0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.611 6.341 0.890 1.00 0.00 H new ATOM 0 HG23 ILE A 49 9.029 4.855 0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.856 2.676 0.388 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.904 3.752 1.804 1.00 0.00 H new ATOM 0 HD13 ILE A 49 5.110 4.424 0.169 1.00 0.00 H new ATOM 730 N LEU A 50 8.345 6.087 4.125 1.00 0.00 N ATOM 731 CA LEU A 50 8.836 7.249 4.847 1.00 0.00 C ATOM 732 C LEU A 50 10.142 6.888 5.557 1.00 0.00 C ATOM 733 O LEU A 50 10.963 7.761 5.836 1.00 0.00 O ATOM 734 CB LEU A 50 7.756 7.791 5.785 1.00 0.00 C ATOM 735 CG LEU A 50 6.778 8.796 5.172 1.00 0.00 C ATOM 736 CD1 LEU A 50 5.331 8.333 5.353 1.00 0.00 C ATOM 737 CD2 LEU A 50 7.006 10.199 5.738 1.00 0.00 C ATOM 0 H LEU A 50 7.365 5.861 4.296 1.00 0.00 H new ATOM 0 HA LEU A 50 9.062 8.060 4.155 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.184 6.948 6.174 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.246 8.264 6.636 1.00 0.00 H new ATOM 0 HG LEU A 50 6.968 8.847 4.100 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.657 9.065 4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.194 7.369 4.864 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.111 8.235 6.416 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.298 10.893 5.286 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.860 10.184 6.818 1.00 0.00 H new ATOM 0 HD23 LEU A 50 8.023 10.521 5.514 1.00 0.00 H new ATOM 749 N GLU A 51 10.294 5.600 5.829 1.00 0.00 N ATOM 750 CA GLU A 51 11.487 5.113 6.501 1.00 0.00 C ATOM 751 C GLU A 51 12.237 4.127 5.604 1.00 0.00 C ATOM 752 O GLU A 51 13.005 3.299 6.091 1.00 0.00 O ATOM 753 CB GLU A 51 11.136 4.474 7.846 1.00 0.00 C ATOM 754 CG GLU A 51 10.903 5.541 8.917 1.00 0.00 C ATOM 755 CD GLU A 51 11.593 5.162 10.229 1.00 0.00 C ATOM 756 OE1 GLU A 51 11.254 4.081 10.756 1.00 0.00 O ATOM 757 OE2 GLU A 51 12.444 5.962 10.674 1.00 0.00 O ATOM 0 H GLU A 51 9.611 4.879 5.596 1.00 0.00 H new ATOM 0 HA GLU A 51 12.141 5.962 6.699 1.00 0.00 H new ATOM 0 HB2 GLU A 51 10.242 3.860 7.739 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.942 3.810 8.158 1.00 0.00 H new ATOM 0 HG2 GLU A 51 11.282 6.501 8.567 1.00 0.00 H new ATOM 0 HG3 GLU A 51 9.833 5.663 9.087 1.00 0.00 H new ATOM 764 N GLY A 52 11.987 4.247 4.308 1.00 0.00 N ATOM 765 CA GLY A 52 12.629 3.376 3.338 1.00 0.00 C ATOM 766 C GLY A 52 12.759 1.952 3.882 1.00 0.00 C ATOM 767 O GLY A 52 13.812 1.573 4.393 1.00 0.00 O ATOM 0 H GLY A 52 11.349 4.934 3.907 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.050 3.365 2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.616 3.766 3.091 1.00 0.00 H new ATOM 771 N ARG A 53 11.675 1.202 3.754 1.00 0.00 N ATOM 772 CA ARG A 53 11.655 -0.172 4.226 1.00 0.00 C ATOM 773 C ARG A 53 11.530 -1.137 3.045 1.00 0.00 C ATOM 774 O ARG A 53 12.269 -2.117 2.960 1.00 0.00 O ATOM 775 CB ARG A 53 10.491 -0.406 5.191 1.00 0.00 C ATOM 776 CG ARG A 53 10.995 -0.590 6.624 1.00 0.00 C ATOM 777 CD ARG A 53 11.063 -2.073 6.995 1.00 0.00 C ATOM 778 NE ARG A 53 11.841 -2.248 8.242 1.00 0.00 N ATOM 779 CZ ARG A 53 12.278 -3.431 8.695 1.00 0.00 C ATOM 780 NH1 ARG A 53 12.016 -4.550 8.006 1.00 0.00 N ATOM 781 NH2 ARG A 53 12.976 -3.495 9.836 1.00 0.00 N ATOM 0 H ARG A 53 10.803 1.520 3.330 1.00 0.00 H new ATOM 0 HA ARG A 53 12.592 -0.355 4.753 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.804 0.439 5.149 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.930 -1.288 4.883 1.00 0.00 H new ATOM 0 HG2 ARG A 53 11.983 -0.140 6.727 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.334 -0.068 7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 53 10.056 -2.470 7.126 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.526 -2.638 6.186 1.00 0.00 H new ATOM 0 HE ARG A 53 12.058 -1.416 8.791 1.00 0.00 H new ATOM 0 HH11 ARG A 53 11.484 -4.501 7.137 1.00 0.00 H new ATOM 0 HH12 ARG A 53 12.348 -5.451 8.350 1.00 0.00 H new ATOM 0 HH21 ARG A 53 13.175 -2.643 10.361 1.00 0.00 H new ATOM 0 HH22 ARG A 53 13.309 -4.396 10.181 1.00 0.00 H new ATOM 795 N ILE A 54 10.591 -0.826 2.164 1.00 0.00 N ATOM 796 CA ILE A 54 10.360 -1.654 0.993 1.00 0.00 C ATOM 797 C ILE A 54 11.334 -1.245 -0.115 1.00 0.00 C ATOM 798 O ILE A 54 11.107 -0.258 -0.812 1.00 0.00 O ATOM 799 CB ILE A 54 8.890 -1.592 0.573 1.00 0.00 C ATOM 800 CG1 ILE A 54 7.975 -2.036 1.716 1.00 0.00 C ATOM 801 CG2 ILE A 54 8.649 -2.402 -0.702 1.00 0.00 C ATOM 802 CD1 ILE A 54 6.712 -1.174 1.774 1.00 0.00 C ATOM 0 H ILE A 54 9.981 -0.012 2.238 1.00 0.00 H new ATOM 0 HA ILE A 54 10.557 -2.701 1.222 1.00 0.00 H new ATOM 0 HB ILE A 54 8.643 -0.555 0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 54 7.700 -3.082 1.581 1.00 0.00 H new ATOM 0 HG13 ILE A 54 8.510 -1.967 2.663 1.00 0.00 H new ATOM 0 HG21 ILE A 54 7.596 -2.341 -0.978 1.00 0.00 H new ATOM 0 HG22 ILE A 54 9.260 -1.999 -1.510 1.00 0.00 H new ATOM 0 HG23 ILE A 54 8.919 -3.444 -0.528 1.00 0.00 H new ATOM 0 HD11 ILE A 54 6.079 -1.511 2.595 1.00 0.00 H new ATOM 0 HD12 ILE A 54 6.990 -0.132 1.934 1.00 0.00 H new ATOM 0 HD13 ILE A 54 6.166 -1.264 0.835 1.00 0.00 H new