USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 468 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 25 LYS NZ :NH3+ 157:sc= -0.274 (180deg=-1.02) USER MOD Set 1.2: A 46 CYS SG : rot 88:sc= -1.09 USER MOD Single : A 16 ASN : amide:sc= -0.998 K(o=-1,f=-2.7!) USER MOD Single : A 18 TYR OH : rot -132:sc= 0.355 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.195 K(o=-0.2,f=-0.76) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot -75:sc= 0.53 USER MOD Single : A 48 SER OG : rot 180:sc= -0.0588 USER MOD Single : A 58 LYS NZ :NH3+ -135:sc= 0.0506 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.748 1.230 -6.287 1.00 0.00 N ATOM 203 CA ASN A 16 -0.714 2.085 -5.715 1.00 0.00 C ATOM 204 C ASN A 16 -0.447 1.718 -4.259 1.00 0.00 C ATOM 205 O ASN A 16 -1.140 0.879 -3.683 1.00 0.00 O ATOM 206 CB ASN A 16 -1.126 3.555 -5.814 1.00 0.00 C ATOM 207 CG ASN A 16 0.051 4.498 -5.656 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.372 4.928 -4.547 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.702 4.825 -6.767 1.00 0.00 N ATOM 0 HA ASN A 16 0.203 1.932 -6.284 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.602 3.732 -6.778 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.869 3.774 -5.047 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.502 5.456 -6.722 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.402 4.445 -7.665 1.00 0.00 H new ATOM 216 N ALA A 17 0.562 2.351 -3.669 1.00 0.00 N ATOM 217 CA ALA A 17 0.919 2.093 -2.279 1.00 0.00 C ATOM 218 C ALA A 17 -0.323 1.832 -1.434 1.00 0.00 C ATOM 219 O ALA A 17 -0.374 0.869 -0.668 1.00 0.00 O ATOM 220 CB ALA A 17 1.710 3.261 -1.712 1.00 0.00 C ATOM 0 H ALA A 17 1.147 3.046 -4.132 1.00 0.00 H new ATOM 0 HA ALA A 17 1.542 1.199 -2.249 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.970 3.055 -0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.622 3.400 -2.293 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.107 4.167 -1.762 1.00 0.00 H new ATOM 226 N TYR A 18 -1.323 2.695 -1.575 1.00 0.00 N ATOM 227 CA TYR A 18 -2.563 2.560 -0.822 1.00 0.00 C ATOM 228 C TYR A 18 -3.223 1.212 -1.097 1.00 0.00 C ATOM 229 O TYR A 18 -3.542 0.464 -0.172 1.00 0.00 O ATOM 230 CB TYR A 18 -3.527 3.693 -1.177 1.00 0.00 C ATOM 231 CG TYR A 18 -4.746 3.753 -0.286 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.627 4.015 1.073 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.019 3.547 -0.803 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.738 4.069 1.891 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.138 3.601 0.007 1.00 0.00 C ATOM 236 CZ TYR A 18 -6.992 3.861 1.353 1.00 0.00 C ATOM 237 OH TYR A 18 -8.102 3.916 2.163 1.00 0.00 O ATOM 0 H TYR A 18 -1.298 3.497 -2.205 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.321 2.617 0.239 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.996 4.643 -1.116 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.849 3.574 -2.211 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.648 4.179 1.497 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.136 3.341 -1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.626 4.273 2.946 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.120 3.441 -0.412 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.669 3.135 1.994 1.00 0.00 H new ATOM 247 N TYR A 19 -3.423 0.909 -2.375 1.00 0.00 N ATOM 248 CA TYR A 19 -4.047 -0.348 -2.773 1.00 0.00 C ATOM 249 C TYR A 19 -3.406 -1.528 -2.048 1.00 0.00 C ATOM 250 O TYR A 19 -4.098 -2.365 -1.469 1.00 0.00 O ATOM 251 CB TYR A 19 -3.933 -0.540 -4.286 1.00 0.00 C ATOM 252 CG TYR A 19 -4.542 -1.834 -4.779 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.854 -3.035 -4.668 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.806 -1.854 -5.357 1.00 0.00 C ATOM 255 CE1 TYR A 19 -4.407 -4.219 -5.118 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.367 -3.033 -5.808 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.663 -4.213 -5.687 1.00 0.00 C ATOM 258 OH TYR A 19 -6.217 -5.389 -6.136 1.00 0.00 O ATOM 0 H TYR A 19 -3.162 1.516 -3.152 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.101 -0.306 -2.497 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.421 0.296 -4.788 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.881 -0.512 -4.569 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.870 -3.044 -4.223 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.359 -0.932 -5.455 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.858 -5.144 -5.024 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.351 -3.031 -6.253 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.106 -5.211 -6.508 1.00 0.00 H new ATOM 268 N PHE A 20 -2.079 -1.586 -2.086 1.00 0.00 N ATOM 269 CA PHE A 20 -1.342 -2.664 -1.435 1.00 0.00 C ATOM 270 C PHE A 20 -1.657 -2.712 0.058 1.00 0.00 C ATOM 271 O PHE A 20 -1.843 -3.786 0.629 1.00 0.00 O ATOM 272 CB PHE A 20 0.163 -2.480 -1.644 1.00 0.00 C ATOM 273 CG PHE A 20 0.680 -3.147 -2.886 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.360 -2.651 -4.140 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.487 -4.270 -2.800 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.835 -3.263 -5.284 1.00 0.00 C ATOM 277 CE2 PHE A 20 1.966 -4.886 -3.941 1.00 0.00 C ATOM 278 CZ PHE A 20 1.639 -4.381 -5.185 1.00 0.00 C ATOM 0 H PHE A 20 -1.492 -0.900 -2.560 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.652 -3.607 -1.885 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.388 -1.415 -1.693 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.694 -2.878 -0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.268 -1.776 -4.224 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.745 -4.669 -1.830 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.577 -2.867 -6.255 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.595 -5.760 -3.860 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.012 -4.860 -6.078 1.00 0.00 H new ATOM 288 N PHE A 21 -1.714 -1.540 0.683 1.00 0.00 N ATOM 289 CA PHE A 21 -2.005 -1.449 2.108 1.00 0.00 C ATOM 290 C PHE A 21 -3.376 -2.041 2.424 1.00 0.00 C ATOM 291 O PHE A 21 -3.506 -2.910 3.285 1.00 0.00 O ATOM 292 CB PHE A 21 -1.949 0.010 2.569 1.00 0.00 C ATOM 293 CG PHE A 21 -2.357 0.202 4.002 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.545 -0.239 5.033 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.555 0.824 4.317 1.00 0.00 C ATOM 296 CE1 PHE A 21 -1.917 -0.064 6.352 1.00 0.00 C ATOM 297 CE2 PHE A 21 -3.933 1.003 5.634 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.114 0.558 6.653 1.00 0.00 C ATOM 0 H PHE A 21 -1.563 -0.641 0.225 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.249 -2.023 2.644 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.935 0.386 2.435 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.599 0.609 1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.609 -0.726 4.803 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.200 1.173 3.524 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.274 -0.413 7.146 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.868 1.491 5.866 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.408 0.696 7.683 1.00 0.00 H new ATOM 308 N VAL A 22 -4.396 -1.562 1.720 1.00 0.00 N ATOM 309 CA VAL A 22 -5.758 -2.043 1.923 1.00 0.00 C ATOM 310 C VAL A 22 -5.864 -3.534 1.624 1.00 0.00 C ATOM 311 O VAL A 22 -6.617 -4.256 2.278 1.00 0.00 O ATOM 312 CB VAL A 22 -6.761 -1.281 1.037 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.167 -1.826 1.231 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.711 0.209 1.337 1.00 0.00 C ATOM 0 H VAL A 22 -4.306 -0.841 1.004 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.003 -1.866 2.970 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.482 -1.428 -0.006 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.862 -1.275 0.597 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.188 -2.882 0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.460 -1.712 2.275 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.426 0.732 0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.964 0.378 2.384 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.707 0.586 1.141 1.00 0.00 H new ATOM 324 N GLN A 23 -5.104 -3.989 0.632 1.00 0.00 N ATOM 325 CA GLN A 23 -5.113 -5.395 0.248 1.00 0.00 C ATOM 326 C GLN A 23 -4.683 -6.282 1.413 1.00 0.00 C ATOM 327 O GLN A 23 -5.237 -7.361 1.619 1.00 0.00 O ATOM 328 CB GLN A 23 -4.189 -5.624 -0.950 1.00 0.00 C ATOM 329 CG GLN A 23 -4.521 -6.879 -1.742 1.00 0.00 C ATOM 330 CD GLN A 23 -3.426 -7.256 -2.721 1.00 0.00 C ATOM 331 OE1 GLN A 23 -3.573 -7.081 -3.932 1.00 0.00 O ATOM 332 NE2 GLN A 23 -2.320 -7.775 -2.202 1.00 0.00 N ATOM 0 H GLN A 23 -4.475 -3.405 0.081 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.132 -5.662 -0.031 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.246 -4.760 -1.613 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.160 -5.688 -0.598 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.687 -7.706 -1.052 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.453 -6.725 -2.286 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.241 -7.902 -1.193 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.549 -8.047 -2.812 1.00 0.00 H new ATOM 341 N GLU A 24 -3.694 -5.818 2.169 1.00 0.00 N ATOM 342 CA GLU A 24 -3.190 -6.570 3.312 1.00 0.00 C ATOM 343 C GLU A 24 -4.064 -6.341 4.541 1.00 0.00 C ATOM 344 O GLU A 24 -3.753 -6.812 5.636 1.00 0.00 O ATOM 345 CB GLU A 24 -1.745 -6.169 3.618 1.00 0.00 C ATOM 346 CG GLU A 24 -0.724 -6.833 2.709 1.00 0.00 C ATOM 347 CD GLU A 24 -0.796 -8.347 2.760 1.00 0.00 C ATOM 348 OE1 GLU A 24 -0.921 -8.898 3.873 1.00 0.00 O ATOM 349 OE2 GLU A 24 -0.729 -8.981 1.686 1.00 0.00 O ATOM 0 H GLU A 24 -3.226 -4.926 2.011 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.219 -7.630 3.059 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.650 -5.087 3.528 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.517 -6.424 4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.884 -6.500 1.684 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.277 -6.511 2.996 1.00 0.00 H new ATOM 356 N LYS A 25 -5.160 -5.614 4.355 1.00 0.00 N ATOM 357 CA LYS A 25 -6.080 -5.321 5.447 1.00 0.00 C ATOM 358 C LYS A 25 -7.458 -5.914 5.171 1.00 0.00 C ATOM 359 O LYS A 25 -8.265 -6.088 6.085 1.00 0.00 O ATOM 360 CB LYS A 25 -6.197 -3.809 5.652 1.00 0.00 C ATOM 361 CG LYS A 25 -4.918 -3.164 6.158 1.00 0.00 C ATOM 362 CD LYS A 25 -4.822 -3.227 7.673 1.00 0.00 C ATOM 363 CE LYS A 25 -5.456 -2.005 8.322 1.00 0.00 C ATOM 364 NZ LYS A 25 -6.909 -2.204 8.576 1.00 0.00 N ATOM 0 H LYS A 25 -5.433 -5.216 3.456 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.682 -5.775 6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.480 -3.343 4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.001 -3.608 6.360 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.057 -3.667 5.717 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.881 -2.124 5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.316 -4.129 8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.776 -3.297 7.970 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.949 -1.789 9.262 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.315 -1.137 7.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.220 -1.564 9.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.444 -1.998 7.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.080 -3.189 8.863 1.00 0.00 H new ATOM 378 N ILE A 26 -7.721 -6.225 3.905 1.00 0.00 N ATOM 379 CA ILE A 26 -9.000 -6.800 3.509 1.00 0.00 C ATOM 380 C ILE A 26 -9.403 -7.937 4.443 1.00 0.00 C ATOM 381 O ILE A 26 -10.464 -7.913 5.068 1.00 0.00 O ATOM 382 CB ILE A 26 -8.957 -7.330 2.064 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.372 -6.232 1.083 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.858 -8.547 1.918 1.00 0.00 C ATOM 385 CD1 ILE A 26 -8.802 -6.415 -0.306 1.00 0.00 C ATOM 0 H ILE A 26 -7.064 -6.088 3.137 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.738 -6.000 3.572 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.935 -7.630 1.833 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.460 -6.205 1.020 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.051 -5.266 1.474 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.816 -8.909 0.891 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.521 -9.333 2.594 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.884 -8.272 2.164 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.138 -5.600 -0.947 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.713 -6.412 -0.256 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.144 -7.365 -0.717 1.00 0.00 H new ATOM 397 N PRO A 27 -8.537 -8.957 4.543 1.00 0.00 N ATOM 398 CA PRO A 27 -8.780 -10.120 5.401 1.00 0.00 C ATOM 399 C PRO A 27 -8.696 -9.776 6.884 1.00 0.00 C ATOM 400 O PRO A 27 -9.274 -10.465 7.723 1.00 0.00 O ATOM 401 CB PRO A 27 -7.659 -11.087 5.012 1.00 0.00 C ATOM 402 CG PRO A 27 -6.571 -10.214 4.490 1.00 0.00 C ATOM 403 CD PRO A 27 -7.254 -9.051 3.827 1.00 0.00 C ATOM 0 HA PRO A 27 -9.781 -10.527 5.261 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.323 -11.669 5.870 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.994 -11.798 4.256 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.921 -9.876 5.297 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.944 -10.754 3.781 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.672 -8.135 3.923 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.400 -9.225 2.761 1.00 0.00 H new ATOM 411 N GLU A 28 -7.973 -8.705 7.197 1.00 0.00 N ATOM 412 CA GLU A 28 -7.815 -8.270 8.581 1.00 0.00 C ATOM 413 C GLU A 28 -9.114 -7.676 9.116 1.00 0.00 C ATOM 414 O GLU A 28 -9.488 -7.909 10.267 1.00 0.00 O ATOM 415 CB GLU A 28 -6.687 -7.241 8.688 1.00 0.00 C ATOM 416 CG GLU A 28 -6.519 -6.667 10.085 1.00 0.00 C ATOM 417 CD GLU A 28 -5.112 -6.162 10.343 1.00 0.00 C ATOM 418 OE1 GLU A 28 -4.161 -6.959 10.208 1.00 0.00 O ATOM 419 OE2 GLU A 28 -4.964 -4.968 10.678 1.00 0.00 O ATOM 0 H GLU A 28 -7.488 -8.124 6.513 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.560 -9.142 9.184 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.751 -7.707 8.381 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.882 -6.426 7.990 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.226 -5.849 10.225 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.767 -7.432 10.820 1.00 0.00 H new ATOM 426 N LEU A 29 -9.797 -6.907 8.276 1.00 0.00 N ATOM 427 CA LEU A 29 -11.054 -6.279 8.663 1.00 0.00 C ATOM 428 C LEU A 29 -12.191 -7.296 8.677 1.00 0.00 C ATOM 429 O LEU A 29 -13.093 -7.223 9.512 1.00 0.00 O ATOM 430 CB LEU A 29 -11.392 -5.133 7.706 1.00 0.00 C ATOM 431 CG LEU A 29 -10.335 -4.036 7.575 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.657 -3.124 6.401 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.233 -3.235 8.864 1.00 0.00 C ATOM 0 H LEU A 29 -9.501 -6.703 7.321 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.936 -5.880 9.670 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.575 -5.554 6.717 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.324 -4.674 8.035 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.370 -4.508 7.389 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.895 -2.349 6.322 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.677 -3.708 5.481 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.631 -2.660 6.557 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.476 -2.459 8.751 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.196 -2.773 9.083 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.954 -3.898 9.683 1.00 0.00 H new ATOM 445 N ARG A 30 -12.139 -8.245 7.748 1.00 0.00 N ATOM 446 CA ARG A 30 -13.164 -9.278 7.655 1.00 0.00 C ATOM 447 C ARG A 30 -13.282 -10.048 8.967 1.00 0.00 C ATOM 448 O ARG A 30 -14.378 -10.431 9.377 1.00 0.00 O ATOM 449 CB ARG A 30 -12.841 -10.244 6.512 1.00 0.00 C ATOM 450 CG ARG A 30 -13.044 -9.641 5.131 1.00 0.00 C ATOM 451 CD ARG A 30 -12.495 -10.550 4.042 1.00 0.00 C ATOM 452 NE ARG A 30 -13.441 -11.598 3.675 1.00 0.00 N ATOM 453 CZ ARG A 30 -13.098 -12.702 3.017 1.00 0.00 C ATOM 454 NH1 ARG A 30 -11.837 -12.897 2.657 1.00 0.00 N ATOM 455 NH2 ARG A 30 -14.017 -13.611 2.720 1.00 0.00 N ATOM 0 H ARG A 30 -11.399 -8.320 7.050 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.118 -8.791 7.453 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.806 -10.574 6.607 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.468 -11.130 6.608 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.107 -9.468 4.961 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.550 -8.671 5.080 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.254 -9.955 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.565 -11.005 4.384 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.419 -11.478 3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.128 -12.200 2.885 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.576 -13.744 2.153 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.988 -13.464 2.996 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.753 -14.457 2.215 1.00 0.00 H new ATOM 469 N ARG A 31 -12.147 -10.271 9.620 1.00 0.00 N ATOM 470 CA ARG A 31 -12.122 -10.996 10.884 1.00 0.00 C ATOM 471 C ARG A 31 -12.522 -10.085 12.041 1.00 0.00 C ATOM 472 O ARG A 31 -13.082 -10.540 13.039 1.00 0.00 O ATOM 473 CB ARG A 31 -10.730 -11.578 11.137 1.00 0.00 C ATOM 474 CG ARG A 31 -9.613 -10.554 11.025 1.00 0.00 C ATOM 475 CD ARG A 31 -8.296 -11.108 11.545 1.00 0.00 C ATOM 476 NE ARG A 31 -7.388 -10.048 11.976 1.00 0.00 N ATOM 477 CZ ARG A 31 -7.517 -9.392 13.123 1.00 0.00 C ATOM 478 NH1 ARG A 31 -8.510 -9.686 13.952 1.00 0.00 N ATOM 479 NH2 ARG A 31 -6.650 -8.440 13.446 1.00 0.00 N ATOM 0 H ARG A 31 -11.232 -9.960 9.294 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.842 -11.812 10.820 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.706 -12.022 12.132 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.547 -12.383 10.425 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.497 -10.253 9.984 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.880 -9.659 11.587 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.490 -11.781 12.380 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.818 -11.699 10.764 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.613 -9.798 11.362 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.177 -10.418 13.709 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.606 -9.180 14.832 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.884 -8.212 12.813 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.750 -7.937 14.328 1.00 0.00 H new ATOM 493 N ARG A 32 -12.230 -8.796 11.901 1.00 0.00 N ATOM 494 CA ARG A 32 -12.556 -7.820 12.935 1.00 0.00 C ATOM 495 C ARG A 32 -14.063 -7.761 13.168 1.00 0.00 C ATOM 496 O ARG A 32 -14.524 -7.712 14.308 1.00 0.00 O ATOM 497 CB ARG A 32 -12.035 -6.437 12.543 1.00 0.00 C ATOM 498 CG ARG A 32 -10.555 -6.240 12.831 1.00 0.00 C ATOM 499 CD ARG A 32 -10.223 -4.776 13.070 1.00 0.00 C ATOM 500 NE ARG A 32 -8.854 -4.595 13.545 1.00 0.00 N ATOM 501 CZ ARG A 32 -8.492 -4.745 14.814 1.00 0.00 C ATOM 502 NH1 ARG A 32 -9.391 -5.077 15.730 1.00 0.00 N ATOM 503 NH2 ARG A 32 -7.226 -4.563 15.170 1.00 0.00 N ATOM 0 H ARG A 32 -11.768 -8.403 11.081 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.074 -8.132 13.861 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.214 -6.279 11.480 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.605 -5.678 13.079 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.273 -6.826 13.706 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.967 -6.615 11.993 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.362 -4.217 12.145 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.918 -4.361 13.800 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.137 -4.340 12.866 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.365 -5.218 15.461 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.109 -5.191 16.704 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.531 -4.308 14.469 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.949 -4.678 16.145 1.00 0.00 H new ATOM 517 N GLY A 33 -14.826 -7.763 12.080 1.00 0.00 N ATOM 518 CA GLY A 33 -16.272 -7.708 12.188 1.00 0.00 C ATOM 519 C GLY A 33 -16.875 -6.602 11.345 1.00 0.00 C ATOM 520 O GLY A 33 -17.775 -5.890 11.793 1.00 0.00 O ATOM 0 H GLY A 33 -14.469 -7.802 11.125 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.693 -8.665 11.881 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.550 -7.558 13.231 1.00 0.00 H new ATOM 524 N LEU A 34 -16.378 -6.453 10.123 1.00 0.00 N ATOM 525 CA LEU A 34 -16.872 -5.423 9.215 1.00 0.00 C ATOM 526 C LEU A 34 -17.163 -6.006 7.836 1.00 0.00 C ATOM 527 O LEU A 34 -16.460 -6.892 7.348 1.00 0.00 O ATOM 528 CB LEU A 34 -15.852 -4.289 9.097 1.00 0.00 C ATOM 529 CG LEU A 34 -15.551 -3.520 10.383 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.270 -2.712 10.236 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.716 -2.613 10.748 1.00 0.00 C ATOM 0 H LEU A 34 -15.633 -7.033 9.737 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.801 -5.027 9.625 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.918 -4.705 8.719 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.211 -3.581 8.350 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.411 -4.241 11.189 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.073 -2.171 11.162 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.438 -3.384 10.024 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.380 -2.001 9.417 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.483 -2.074 11.666 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.888 -1.900 9.942 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.612 -3.215 10.898 1.00 0.00 H new ATOM 543 N PRO A 35 -18.222 -5.498 7.190 1.00 0.00 N ATOM 544 CA PRO A 35 -18.629 -5.952 5.857 1.00 0.00 C ATOM 545 C PRO A 35 -17.643 -5.528 4.774 1.00 0.00 C ATOM 546 O PRO A 35 -17.814 -4.488 4.138 1.00 0.00 O ATOM 547 CB PRO A 35 -19.982 -5.266 5.646 1.00 0.00 C ATOM 548 CG PRO A 35 -19.933 -4.058 6.517 1.00 0.00 C ATOM 549 CD PRO A 35 -19.105 -4.441 7.711 1.00 0.00 C ATOM 0 HA PRO A 35 -18.672 -7.039 5.793 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -20.130 -4.995 4.601 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.807 -5.922 5.925 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.489 -3.214 5.989 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.935 -3.754 6.819 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.535 -3.594 8.093 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.725 -4.804 8.530 1.00 0.00 H new ATOM 557 N VAL A 36 -16.611 -6.340 4.570 1.00 0.00 N ATOM 558 CA VAL A 36 -15.598 -6.050 3.562 1.00 0.00 C ATOM 559 C VAL A 36 -15.439 -7.214 2.591 1.00 0.00 C ATOM 560 O VAL A 36 -15.148 -8.339 2.997 1.00 0.00 O ATOM 561 CB VAL A 36 -14.233 -5.746 4.210 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.124 -4.269 4.555 1.00 0.00 C ATOM 563 CG2 VAL A 36 -14.027 -6.608 5.445 1.00 0.00 C ATOM 0 H VAL A 36 -16.454 -7.204 5.089 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.938 -5.170 3.016 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.447 -5.986 3.493 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.154 -4.073 5.012 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.225 -3.675 3.647 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.915 -3.999 5.254 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -13.058 -6.381 5.890 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.816 -6.402 6.168 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.059 -7.661 5.163 1.00 0.00 H new ATOM 573 N ALA A 37 -15.631 -6.936 1.305 1.00 0.00 N ATOM 574 CA ALA A 37 -15.506 -7.960 0.275 1.00 0.00 C ATOM 575 C ALA A 37 -14.224 -7.776 -0.528 1.00 0.00 C ATOM 576 O ALA A 37 -13.662 -8.742 -1.046 1.00 0.00 O ATOM 577 CB ALA A 37 -16.717 -7.931 -0.645 1.00 0.00 C ATOM 0 H ALA A 37 -15.874 -6.010 0.952 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.459 -8.932 0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.611 -8.700 -1.410 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.620 -8.118 -0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.789 -6.953 -1.121 1.00 0.00 H new ATOM 583 N ARG A 38 -13.766 -6.533 -0.629 1.00 0.00 N ATOM 584 CA ARG A 38 -12.551 -6.224 -1.371 1.00 0.00 C ATOM 585 C ARG A 38 -12.049 -4.823 -1.034 1.00 0.00 C ATOM 586 O ARG A 38 -12.708 -4.072 -0.315 1.00 0.00 O ATOM 587 CB ARG A 38 -12.804 -6.337 -2.876 1.00 0.00 C ATOM 588 CG ARG A 38 -13.780 -5.302 -3.409 1.00 0.00 C ATOM 589 CD ARG A 38 -14.105 -5.545 -4.875 1.00 0.00 C ATOM 590 NE ARG A 38 -13.178 -4.850 -5.764 1.00 0.00 N ATOM 591 CZ ARG A 38 -13.120 -5.059 -7.074 1.00 0.00 C ATOM 592 NH1 ARG A 38 -13.931 -5.939 -7.645 1.00 0.00 N ATOM 593 NH2 ARG A 38 -12.249 -4.388 -7.817 1.00 0.00 N ATOM 0 H ARG A 38 -14.219 -5.723 -0.206 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.786 -6.945 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.856 -6.235 -3.404 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.187 -7.333 -3.098 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.698 -5.330 -2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.356 -4.305 -3.290 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.072 -6.615 -5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -15.122 -5.212 -5.081 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.540 -4.167 -5.356 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.602 -6.457 -7.078 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -13.884 -6.097 -8.652 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -11.623 -3.711 -7.382 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -12.206 -4.550 -8.823 1.00 0.00 H new ATOM 607 N VAL A 39 -10.877 -4.477 -1.557 1.00 0.00 N ATOM 608 CA VAL A 39 -10.287 -3.167 -1.312 1.00 0.00 C ATOM 609 C VAL A 39 -11.351 -2.077 -1.304 1.00 0.00 C ATOM 610 O VAL A 39 -11.568 -1.413 -0.291 1.00 0.00 O ATOM 611 CB VAL A 39 -9.223 -2.824 -2.373 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.906 -1.336 -2.348 1.00 0.00 C ATOM 613 CG2 VAL A 39 -7.965 -3.648 -2.152 1.00 0.00 C ATOM 0 H VAL A 39 -10.317 -5.086 -2.153 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.812 -3.212 -0.332 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.623 -3.071 -3.357 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.153 -1.112 -3.103 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.812 -0.767 -2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.526 -1.061 -1.364 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.225 -3.393 -2.910 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.560 -3.435 -1.163 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.207 -4.708 -2.224 1.00 0.00 H new ATOM 623 N ALA A 40 -12.016 -1.897 -2.442 1.00 0.00 N ATOM 624 CA ALA A 40 -13.060 -0.890 -2.566 1.00 0.00 C ATOM 625 C ALA A 40 -13.871 -0.778 -1.279 1.00 0.00 C ATOM 626 O ALA A 40 -14.233 0.320 -0.854 1.00 0.00 O ATOM 627 CB ALA A 40 -13.973 -1.217 -3.739 1.00 0.00 C ATOM 0 H ALA A 40 -11.849 -2.437 -3.291 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.581 0.072 -2.749 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.749 -0.456 -3.820 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.389 -1.239 -4.659 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.436 -2.191 -3.579 1.00 0.00 H new ATOM 633 N ASP A 41 -14.153 -1.920 -0.662 1.00 0.00 N ATOM 634 CA ASP A 41 -14.921 -1.951 0.578 1.00 0.00 C ATOM 635 C ASP A 41 -14.047 -1.568 1.768 1.00 0.00 C ATOM 636 O ASP A 41 -14.471 -0.821 2.648 1.00 0.00 O ATOM 637 CB ASP A 41 -15.523 -3.339 0.796 1.00 0.00 C ATOM 638 CG ASP A 41 -16.376 -3.791 -0.374 1.00 0.00 C ATOM 639 OD1 ASP A 41 -15.824 -3.956 -1.481 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.596 -3.979 -0.181 1.00 0.00 O ATOM 0 H ASP A 41 -13.861 -2.837 -1.000 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.728 -1.224 0.495 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.720 -4.059 0.956 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -16.129 -3.331 1.702 1.00 0.00 H new ATOM 645 N ALA A 42 -12.824 -2.089 1.788 1.00 0.00 N ATOM 646 CA ALA A 42 -11.889 -1.802 2.869 1.00 0.00 C ATOM 647 C ALA A 42 -11.188 -0.466 2.648 1.00 0.00 C ATOM 648 O ALA A 42 -10.335 -0.064 3.440 1.00 0.00 O ATOM 649 CB ALA A 42 -10.868 -2.923 2.995 1.00 0.00 C ATOM 0 H ALA A 42 -12.458 -2.712 1.068 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.455 -1.736 3.798 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.176 -2.696 3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.381 -3.861 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.314 -3.017 2.061 1.00 0.00 H new ATOM 655 N ILE A 43 -11.550 0.216 1.568 1.00 0.00 N ATOM 656 CA ILE A 43 -10.956 1.506 1.244 1.00 0.00 C ATOM 657 C ILE A 43 -11.197 2.518 2.359 1.00 0.00 C ATOM 658 O ILE A 43 -10.264 3.070 2.944 1.00 0.00 O ATOM 659 CB ILE A 43 -11.516 2.070 -0.075 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.651 1.620 -1.255 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.589 3.588 -0.014 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.063 2.234 -2.575 1.00 0.00 C ATOM 0 H ILE A 43 -12.253 -0.104 0.902 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.885 1.340 1.132 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.525 1.683 -0.219 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.612 1.878 -1.052 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.700 0.534 -1.338 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.987 3.971 -0.954 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.242 3.888 0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.591 3.994 0.150 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.407 1.871 -3.366 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.092 1.955 -2.801 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.987 3.319 -2.511 1.00 0.00 H new ATOM 674 N PRO A 44 -12.479 2.768 2.664 1.00 0.00 N ATOM 675 CA PRO A 44 -12.874 3.714 3.712 1.00 0.00 C ATOM 676 C PRO A 44 -12.540 3.202 5.109 1.00 0.00 C ATOM 677 O PRO A 44 -12.142 3.972 5.984 1.00 0.00 O ATOM 678 CB PRO A 44 -14.390 3.828 3.534 1.00 0.00 C ATOM 679 CG PRO A 44 -14.794 2.548 2.888 1.00 0.00 C ATOM 680 CD PRO A 44 -13.642 2.148 2.008 1.00 0.00 C ATOM 0 HA PRO A 44 -12.348 4.664 3.623 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.892 3.963 4.492 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.652 4.685 2.913 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.999 1.781 3.635 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.705 2.676 2.304 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.539 1.064 1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.770 2.512 0.989 1.00 0.00 H new ATOM 688 N TYR A 45 -12.703 1.899 5.312 1.00 0.00 N ATOM 689 CA TYR A 45 -12.419 1.286 6.604 1.00 0.00 C ATOM 690 C TYR A 45 -10.920 1.273 6.884 1.00 0.00 C ATOM 691 O TYR A 45 -10.477 0.808 7.936 1.00 0.00 O ATOM 692 CB TYR A 45 -12.969 -0.141 6.646 1.00 0.00 C ATOM 693 CG TYR A 45 -14.448 -0.230 6.345 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.367 0.541 7.047 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.928 -1.083 5.359 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.719 0.464 6.777 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.278 -1.166 5.081 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.170 -0.392 5.793 1.00 0.00 C ATOM 699 OH TYR A 45 -18.516 -0.471 5.520 1.00 0.00 O ATOM 0 H TYR A 45 -13.030 1.247 4.599 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.909 1.881 7.375 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.423 -0.753 5.928 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.782 -0.565 7.633 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -15.017 1.212 7.817 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.233 -1.692 4.800 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.419 1.070 7.333 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.633 -1.834 4.310 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.666 -1.119 4.800 1.00 0.00 H new ATOM 709 N CYS A 46 -10.143 1.787 5.937 1.00 0.00 N ATOM 710 CA CYS A 46 -8.693 1.835 6.081 1.00 0.00 C ATOM 711 C CYS A 46 -8.192 3.276 6.058 1.00 0.00 C ATOM 712 O CYS A 46 -7.219 3.616 6.731 1.00 0.00 O ATOM 713 CB CYS A 46 -8.022 1.033 4.965 1.00 0.00 C ATOM 714 SG CYS A 46 -8.018 -0.754 5.240 1.00 0.00 S ATOM 0 H CYS A 46 -10.493 2.176 5.062 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.434 1.393 7.043 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.531 1.244 4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.993 1.375 4.855 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.111 -1.269 4.761 1.00 0.00 H new ATOM 720 N SER A 47 -8.864 4.118 5.280 1.00 0.00 N ATOM 721 CA SER A 47 -8.484 5.522 5.166 1.00 0.00 C ATOM 722 C SER A 47 -8.015 6.069 6.510 1.00 0.00 C ATOM 723 O SER A 47 -7.180 6.971 6.569 1.00 0.00 O ATOM 724 CB SER A 47 -9.661 6.350 4.648 1.00 0.00 C ATOM 725 OG SER A 47 -10.642 6.527 5.654 1.00 0.00 O ATOM 0 H SER A 47 -9.674 3.853 4.719 1.00 0.00 H new ATOM 0 HA SER A 47 -7.659 5.593 4.457 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.304 7.322 4.309 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.106 5.855 3.785 1.00 0.00 H new ATOM 0 HG SER A 47 -11.144 5.694 5.772 1.00 0.00 H new ATOM 731 N SER A 48 -8.560 5.516 7.589 1.00 0.00 N ATOM 732 CA SER A 48 -8.200 5.950 8.934 1.00 0.00 C ATOM 733 C SER A 48 -6.808 5.454 9.313 1.00 0.00 C ATOM 734 O SER A 48 -5.943 6.237 9.701 1.00 0.00 O ATOM 735 CB SER A 48 -9.228 5.442 9.948 1.00 0.00 C ATOM 736 OG SER A 48 -9.380 4.036 9.860 1.00 0.00 O ATOM 0 H SER A 48 -9.252 4.767 7.558 1.00 0.00 H new ATOM 0 HA SER A 48 -8.193 7.040 8.947 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.915 5.715 10.956 1.00 0.00 H new ATOM 0 HB3 SER A 48 -10.188 5.926 9.771 1.00 0.00 H new ATOM 0 HG SER A 48 -10.041 3.737 10.519 1.00 0.00 H new ATOM 742 N ASP A 49 -6.601 4.146 9.195 1.00 0.00 N ATOM 743 CA ASP A 49 -5.315 3.544 9.523 1.00 0.00 C ATOM 744 C ASP A 49 -4.213 4.087 8.618 1.00 0.00 C ATOM 745 O ASP A 49 -3.111 4.388 9.077 1.00 0.00 O ATOM 746 CB ASP A 49 -5.392 2.021 9.394 1.00 0.00 C ATOM 747 CG ASP A 49 -6.507 1.425 10.230 1.00 0.00 C ATOM 748 OD1 ASP A 49 -7.687 1.663 9.901 1.00 0.00 O ATOM 749 OD2 ASP A 49 -6.198 0.723 11.216 1.00 0.00 O ATOM 0 H ASP A 49 -7.308 3.484 8.875 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.074 3.802 10.554 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.544 1.755 8.348 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.441 1.585 9.699 1.00 0.00 H new ATOM 754 N TRP A 50 -4.519 4.213 7.332 1.00 0.00 N ATOM 755 CA TRP A 50 -3.554 4.719 6.362 1.00 0.00 C ATOM 756 C TRP A 50 -3.066 6.109 6.756 1.00 0.00 C ATOM 757 O TRP A 50 -1.911 6.461 6.521 1.00 0.00 O ATOM 758 CB TRP A 50 -4.177 4.760 4.966 1.00 0.00 C ATOM 759 CG TRP A 50 -3.264 5.335 3.925 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.335 6.580 3.369 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.145 4.684 3.316 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.327 6.742 2.450 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.582 5.595 2.399 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.560 3.422 3.456 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.466 5.280 1.627 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.453 3.112 2.689 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.085 4.038 1.785 1.00 0.00 C ATOM 0 H TRP A 50 -5.428 3.972 6.936 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.699 4.043 6.350 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.460 3.749 4.672 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.093 5.350 5.002 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.075 7.327 3.615 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.161 7.582 1.895 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.966 2.702 4.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -0.051 5.991 0.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.006 2.139 2.788 1.00 0.00 H new ATOM 0 HH2 TRP A 50 0.952 3.766 1.201 1.00 0.00 H new ATOM 778 N ALA A 51 -3.954 6.895 7.358 1.00 0.00 N ATOM 779 CA ALA A 51 -3.611 8.245 7.786 1.00 0.00 C ATOM 780 C ALA A 51 -2.610 8.219 8.936 1.00 0.00 C ATOM 781 O ALA A 51 -1.998 9.238 9.263 1.00 0.00 O ATOM 782 CB ALA A 51 -4.865 9.004 8.194 1.00 0.00 C ATOM 0 H ALA A 51 -4.915 6.620 7.560 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.146 8.758 6.945 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.594 10.011 8.511 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.547 9.062 7.346 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.354 8.483 9.017 1.00 0.00 H new ATOM 788 N LEU A 52 -2.447 7.051 9.545 1.00 0.00 N ATOM 789 CA LEU A 52 -1.519 6.893 10.660 1.00 0.00 C ATOM 790 C LEU A 52 -0.113 6.580 10.158 1.00 0.00 C ATOM 791 O LEU A 52 0.874 6.838 10.848 1.00 0.00 O ATOM 792 CB LEU A 52 -1.998 5.779 11.594 1.00 0.00 C ATOM 793 CG LEU A 52 -3.367 5.990 12.243 1.00 0.00 C ATOM 794 CD1 LEU A 52 -3.692 4.842 13.186 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.408 7.319 12.983 1.00 0.00 C ATOM 0 H LEU A 52 -2.945 6.199 9.286 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.488 7.833 11.211 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.025 4.846 11.031 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.259 5.652 12.385 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.121 6.012 11.457 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.669 5.009 13.639 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.705 3.906 12.628 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.934 4.788 13.968 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.389 7.452 13.438 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.644 7.327 13.760 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.220 8.132 12.282 1.00 0.00 H new ATOM 807 N LEU A 53 -0.030 6.029 8.953 1.00 0.00 N ATOM 808 CA LEU A 53 1.256 5.684 8.357 1.00 0.00 C ATOM 809 C LEU A 53 2.125 6.925 8.181 1.00 0.00 C ATOM 810 O LEU A 53 1.622 8.048 8.154 1.00 0.00 O ATOM 811 CB LEU A 53 1.047 4.998 7.006 1.00 0.00 C ATOM 812 CG LEU A 53 0.760 3.497 7.052 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.223 3.015 5.713 1.00 0.00 C ATOM 814 CD2 LEU A 53 2.014 2.726 7.435 1.00 0.00 C ATOM 0 H LEU A 53 -0.837 5.811 8.369 1.00 0.00 H new ATOM 0 HA LEU A 53 1.768 4.997 9.031 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.219 5.490 6.496 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.937 5.159 6.398 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.000 3.315 7.812 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.025 1.944 5.765 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.701 3.544 5.480 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.960 3.210 4.934 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.791 1.659 7.463 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.796 2.914 6.699 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.355 3.051 8.418 1.00 0.00 H new ATOM 826 N ARG A 54 3.432 6.714 8.060 1.00 0.00 N ATOM 827 CA ARG A 54 4.370 7.816 7.885 1.00 0.00 C ATOM 828 C ARG A 54 4.891 7.865 6.452 1.00 0.00 C ATOM 829 O ARG A 54 4.775 6.892 5.707 1.00 0.00 O ATOM 830 CB ARG A 54 5.542 7.675 8.860 1.00 0.00 C ATOM 831 CG ARG A 54 5.123 7.243 10.256 1.00 0.00 C ATOM 832 CD ARG A 54 6.238 7.470 11.266 1.00 0.00 C ATOM 833 NE ARG A 54 5.835 7.095 12.619 1.00 0.00 N ATOM 834 CZ ARG A 54 6.608 7.253 13.687 1.00 0.00 C ATOM 835 NH1 ARG A 54 7.820 7.777 13.560 1.00 0.00 N ATOM 836 NH2 ARG A 54 6.171 6.888 14.885 1.00 0.00 N ATOM 0 H ARG A 54 3.865 5.791 8.080 1.00 0.00 H new ATOM 0 HA ARG A 54 3.842 8.746 8.093 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.250 6.949 8.461 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.066 8.629 8.926 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.236 7.799 10.560 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.849 6.188 10.245 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.114 6.891 10.975 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.531 8.520 11.253 1.00 0.00 H new ATOM 0 HE ARG A 54 4.908 6.689 12.751 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.160 8.059 12.641 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.412 7.898 14.382 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.240 6.485 14.987 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.766 7.010 15.704 1.00 0.00 H new ATOM 850 N GLU A 55 5.464 9.003 6.074 1.00 0.00 N ATOM 851 CA GLU A 55 6.000 9.178 4.730 1.00 0.00 C ATOM 852 C GLU A 55 6.842 7.974 4.319 1.00 0.00 C ATOM 853 O GLU A 55 6.682 7.438 3.223 1.00 0.00 O ATOM 854 CB GLU A 55 6.844 10.453 4.655 1.00 0.00 C ATOM 855 CG GLU A 55 7.065 10.955 3.238 1.00 0.00 C ATOM 856 CD GLU A 55 7.731 12.317 3.199 1.00 0.00 C ATOM 857 OE1 GLU A 55 8.924 12.403 3.558 1.00 0.00 O ATOM 858 OE2 GLU A 55 7.060 13.295 2.810 1.00 0.00 O ATOM 0 H GLU A 55 5.569 9.817 6.679 1.00 0.00 H new ATOM 0 HA GLU A 55 5.160 9.265 4.041 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.357 11.236 5.237 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.812 10.266 5.120 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.680 10.238 2.694 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.106 11.008 2.722 1.00 0.00 H new ATOM 865 N GLU A 56 7.739 7.554 5.206 1.00 0.00 N ATOM 866 CA GLU A 56 8.606 6.414 4.935 1.00 0.00 C ATOM 867 C GLU A 56 7.788 5.193 4.525 1.00 0.00 C ATOM 868 O GLU A 56 8.052 4.574 3.494 1.00 0.00 O ATOM 869 CB GLU A 56 9.452 6.085 6.166 1.00 0.00 C ATOM 870 CG GLU A 56 10.454 4.966 5.934 1.00 0.00 C ATOM 871 CD GLU A 56 11.657 5.062 6.852 1.00 0.00 C ATOM 872 OE1 GLU A 56 11.493 4.839 8.070 1.00 0.00 O ATOM 873 OE2 GLU A 56 12.763 5.358 6.352 1.00 0.00 O ATOM 0 H GLU A 56 7.884 7.986 6.118 1.00 0.00 H new ATOM 0 HA GLU A 56 9.266 6.681 4.110 1.00 0.00 H new ATOM 0 HB2 GLU A 56 9.987 6.982 6.479 1.00 0.00 H new ATOM 0 HB3 GLU A 56 8.791 5.805 6.987 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.962 4.005 6.085 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.789 4.993 4.897 1.00 0.00 H new ATOM 880 N GLU A 57 6.793 4.854 5.339 1.00 0.00 N ATOM 881 CA GLU A 57 5.937 3.706 5.061 1.00 0.00 C ATOM 882 C GLU A 57 5.286 3.833 3.688 1.00 0.00 C ATOM 883 O GLU A 57 5.397 2.938 2.850 1.00 0.00 O ATOM 884 CB GLU A 57 4.859 3.574 6.139 1.00 0.00 C ATOM 885 CG GLU A 57 5.397 3.683 7.556 1.00 0.00 C ATOM 886 CD GLU A 57 6.740 2.998 7.725 1.00 0.00 C ATOM 887 OE1 GLU A 57 7.734 3.490 7.151 1.00 0.00 O ATOM 888 OE2 GLU A 57 6.795 1.969 8.431 1.00 0.00 O ATOM 0 H GLU A 57 6.560 5.357 6.195 1.00 0.00 H new ATOM 0 HA GLU A 57 6.559 2.811 5.067 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.107 4.347 5.985 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.357 2.613 6.023 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.494 4.735 7.824 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.679 3.243 8.248 1.00 0.00 H new ATOM 895 N LYS A 58 4.605 4.952 3.463 1.00 0.00 N ATOM 896 CA LYS A 58 3.936 5.198 2.192 1.00 0.00 C ATOM 897 C LYS A 58 4.881 4.948 1.021 1.00 0.00 C ATOM 898 O LYS A 58 4.520 4.282 0.051 1.00 0.00 O ATOM 899 CB LYS A 58 3.411 6.635 2.139 1.00 0.00 C ATOM 900 CG LYS A 58 2.524 7.003 3.315 1.00 0.00 C ATOM 901 CD LYS A 58 1.683 8.233 3.017 1.00 0.00 C ATOM 902 CE LYS A 58 0.511 8.353 3.979 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.494 9.343 3.506 1.00 0.00 N ATOM 0 H LYS A 58 4.502 5.703 4.145 1.00 0.00 H new ATOM 0 HA LYS A 58 3.097 4.507 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.257 7.321 2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.850 6.774 1.215 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.871 6.164 3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.142 7.188 4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.305 9.126 3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.311 8.182 1.994 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.035 7.379 4.095 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.877 8.648 4.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.783 9.950 4.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.077 9.930 2.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -1.325 8.842 3.132 1.00 0.00 H new ATOM 917 N GLU A 59 6.094 5.485 1.120 1.00 0.00 N ATOM 918 CA GLU A 59 7.091 5.318 0.069 1.00 0.00 C ATOM 919 C GLU A 59 7.384 3.840 -0.173 1.00 0.00 C ATOM 920 O GLU A 59 7.316 3.359 -1.303 1.00 0.00 O ATOM 921 CB GLU A 59 8.381 6.053 0.438 1.00 0.00 C ATOM 922 CG GLU A 59 9.343 6.216 -0.727 1.00 0.00 C ATOM 923 CD GLU A 59 10.333 7.345 -0.513 1.00 0.00 C ATOM 924 OE1 GLU A 59 9.973 8.326 0.173 1.00 0.00 O ATOM 925 OE2 GLU A 59 11.464 7.250 -1.031 1.00 0.00 O ATOM 0 H GLU A 59 6.409 6.039 1.917 1.00 0.00 H new ATOM 0 HA GLU A 59 6.689 5.745 -0.850 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.128 7.038 0.830 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.882 5.510 1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.888 5.284 -0.877 1.00 0.00 H new ATOM 0 HG3 GLU A 59 8.775 6.403 -1.638 1.00 0.00 H new ATOM 932 N LYS A 60 7.712 3.127 0.899 1.00 0.00 N ATOM 933 CA LYS A 60 8.017 1.702 0.806 1.00 0.00 C ATOM 934 C LYS A 60 6.924 0.962 0.043 1.00 0.00 C ATOM 935 O LYS A 60 7.197 0.272 -0.940 1.00 0.00 O ATOM 936 CB LYS A 60 8.175 1.102 2.205 1.00 0.00 C ATOM 937 CG LYS A 60 8.097 -0.414 2.227 1.00 0.00 C ATOM 938 CD LYS A 60 8.008 -0.947 3.647 1.00 0.00 C ATOM 939 CE LYS A 60 8.352 -2.428 3.710 1.00 0.00 C ATOM 940 NZ LYS A 60 9.823 -2.655 3.723 1.00 0.00 N ATOM 0 H LYS A 60 7.774 3.511 1.842 1.00 0.00 H new ATOM 0 HA LYS A 60 8.955 1.590 0.262 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.134 1.414 2.619 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.399 1.507 2.855 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.227 -0.743 1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.975 -0.832 1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.687 -0.387 4.290 1.00 0.00 H new ATOM 0 HD3 LYS A 60 7.001 -0.790 4.033 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.909 -2.866 4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.913 -2.940 2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.016 -3.676 3.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.243 -2.259 2.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.239 -2.188 4.554 1.00 0.00 H new ATOM 954 N TYR A 61 5.685 1.110 0.501 1.00 0.00 N ATOM 955 CA TYR A 61 4.551 0.452 -0.138 1.00 0.00 C ATOM 956 C TYR A 61 4.488 0.796 -1.624 1.00 0.00 C ATOM 957 O TYR A 61 4.216 -0.065 -2.460 1.00 0.00 O ATOM 958 CB TYR A 61 3.246 0.861 0.547 1.00 0.00 C ATOM 959 CG TYR A 61 2.894 0.002 1.741 1.00 0.00 C ATOM 960 CD1 TYR A 61 2.126 -1.146 1.593 1.00 0.00 C ATOM 961 CD2 TYR A 61 3.331 0.339 3.016 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.801 -1.933 2.681 1.00 0.00 C ATOM 963 CE2 TYR A 61 3.013 -0.443 4.110 1.00 0.00 C ATOM 964 CZ TYR A 61 2.248 -1.577 3.937 1.00 0.00 C ATOM 965 OH TYR A 61 1.927 -2.359 5.023 1.00 0.00 O ATOM 0 H TYR A 61 5.441 1.679 1.311 1.00 0.00 H new ATOM 0 HA TYR A 61 4.684 -0.625 -0.038 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.324 1.900 0.868 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.434 0.811 -0.178 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.777 -1.428 0.611 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.929 1.227 3.154 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.201 -2.821 2.549 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.362 -0.168 5.094 1.00 0.00 H new ATOM 0 HH TYR A 61 2.319 -1.971 5.833 1.00 0.00 H new ATOM 975 N ALA A 62 4.743 2.061 -1.942 1.00 0.00 N ATOM 976 CA ALA A 62 4.718 2.519 -3.326 1.00 0.00 C ATOM 977 C ALA A 62 5.838 1.875 -4.137 1.00 0.00 C ATOM 978 O ALA A 62 5.634 1.479 -5.285 1.00 0.00 O ATOM 979 CB ALA A 62 4.830 4.036 -3.381 1.00 0.00 C ATOM 0 H ALA A 62 4.969 2.786 -1.261 1.00 0.00 H new ATOM 0 HA ALA A 62 3.767 2.219 -3.766 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.810 4.365 -4.420 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.994 4.482 -2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.767 4.349 -2.919 1.00 0.00 H new ATOM 985 N GLU A 63 7.018 1.775 -3.535 1.00 0.00 N ATOM 986 CA GLU A 63 8.169 1.180 -4.204 1.00 0.00 C ATOM 987 C GLU A 63 7.885 -0.270 -4.587 1.00 0.00 C ATOM 988 O GLU A 63 8.101 -0.675 -5.729 1.00 0.00 O ATOM 989 CB GLU A 63 9.403 1.249 -3.302 1.00 0.00 C ATOM 990 CG GLU A 63 10.201 2.533 -3.459 1.00 0.00 C ATOM 991 CD GLU A 63 11.088 2.818 -2.262 1.00 0.00 C ATOM 992 OE1 GLU A 63 11.403 1.865 -1.519 1.00 0.00 O ATOM 993 OE2 GLU A 63 11.466 3.992 -2.070 1.00 0.00 O ATOM 0 H GLU A 63 7.203 2.098 -2.585 1.00 0.00 H new ATOM 0 HA GLU A 63 8.362 1.747 -5.115 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.089 1.151 -2.263 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.050 0.400 -3.521 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.817 2.466 -4.356 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.515 3.367 -3.605 1.00 0.00 H new ATOM 1000 N MET A 64 7.400 -1.046 -3.624 1.00 0.00 N ATOM 1001 CA MET A 64 7.087 -2.451 -3.860 1.00 0.00 C ATOM 1002 C MET A 64 5.952 -2.592 -4.868 1.00 0.00 C ATOM 1003 O MET A 64 5.903 -3.555 -5.633 1.00 0.00 O ATOM 1004 CB MET A 64 6.707 -3.139 -2.548 1.00 0.00 C ATOM 1005 CG MET A 64 5.380 -2.668 -1.976 1.00 0.00 C ATOM 1006 SD MET A 64 4.655 -3.859 -0.833 1.00 0.00 S ATOM 1007 CE MET A 64 5.838 -3.801 0.511 1.00 0.00 C ATOM 0 H MET A 64 7.215 -0.726 -2.673 1.00 0.00 H new ATOM 0 HA MET A 64 7.976 -2.932 -4.269 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.661 -4.216 -2.712 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.493 -2.962 -1.814 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.527 -1.719 -1.461 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.682 -2.482 -2.792 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.527 -4.487 1.299 1.00 0.00 H new ATOM 0 HE2 MET A 64 6.822 -4.093 0.143 1.00 0.00 H new ATOM 0 HE3 MET A 64 5.886 -2.788 0.910 1.00 0.00 H new ATOM 1017 N ALA A 65 5.039 -1.626 -4.864 1.00 0.00 N ATOM 1018 CA ALA A 65 3.904 -1.642 -5.780 1.00 0.00 C ATOM 1019 C ALA A 65 4.362 -1.466 -7.223 1.00 0.00 C ATOM 1020 O ALA A 65 4.086 -2.307 -8.079 1.00 0.00 O ATOM 1021 CB ALA A 65 2.907 -0.557 -5.404 1.00 0.00 C ATOM 0 H ALA A 65 5.063 -0.822 -4.237 1.00 0.00 H new ATOM 0 HA ALA A 65 3.415 -2.613 -5.697 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.065 -0.581 -6.096 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.548 -0.729 -4.389 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.393 0.417 -5.457 1.00 0.00 H new ATOM 1027 N ARG A 66 5.061 -0.367 -7.488 1.00 0.00 N ATOM 1028 CA ARG A 66 5.554 -0.080 -8.829 1.00 0.00 C ATOM 1029 C ARG A 66 6.471 -1.196 -9.322 1.00 0.00 C ATOM 1030 O ARG A 66 6.240 -1.779 -10.381 1.00 0.00 O ATOM 1031 CB ARG A 66 6.303 1.254 -8.846 1.00 0.00 C ATOM 1032 CG ARG A 66 7.446 1.323 -7.845 1.00 0.00 C ATOM 1033 CD ARG A 66 7.929 2.752 -7.649 1.00 0.00 C ATOM 1034 NE ARG A 66 6.870 3.624 -7.149 1.00 0.00 N ATOM 1035 CZ ARG A 66 6.033 4.290 -7.937 1.00 0.00 C ATOM 1036 NH1 ARG A 66 6.132 4.184 -9.254 1.00 0.00 N ATOM 1037 NH2 ARG A 66 5.095 5.064 -7.406 1.00 0.00 N ATOM 0 H ARG A 66 5.298 0.339 -6.791 1.00 0.00 H new ATOM 0 HA ARG A 66 4.696 -0.016 -9.498 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.697 1.427 -9.847 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.599 2.059 -8.637 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.119 0.914 -6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.273 0.703 -8.191 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.765 2.759 -6.950 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.302 3.142 -8.596 1.00 0.00 H new ATOM 0 HE ARG A 66 6.767 3.728 -6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.852 3.590 -9.665 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.488 4.696 -9.857 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.016 5.148 -6.392 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.453 5.575 -8.011 1.00 0.00 H new ATOM 1051 N GLU A 67 7.511 -1.487 -8.546 1.00 0.00 N ATOM 1052 CA GLU A 67 8.462 -2.533 -8.906 1.00 0.00 C ATOM 1053 C GLU A 67 7.740 -3.839 -9.222 1.00 0.00 C ATOM 1054 O GLU A 67 8.082 -4.533 -10.179 1.00 0.00 O ATOM 1055 CB GLU A 67 9.465 -2.752 -7.772 1.00 0.00 C ATOM 1056 CG GLU A 67 10.290 -1.519 -7.441 1.00 0.00 C ATOM 1057 CD GLU A 67 11.511 -1.381 -8.330 1.00 0.00 C ATOM 1058 OE1 GLU A 67 12.382 -2.275 -8.285 1.00 0.00 O ATOM 1059 OE2 GLU A 67 11.597 -0.378 -9.069 1.00 0.00 O ATOM 0 H GLU A 67 7.716 -1.014 -7.666 1.00 0.00 H new ATOM 0 HA GLU A 67 8.998 -2.210 -9.798 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.927 -3.069 -6.879 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.137 -3.566 -8.045 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.667 -0.631 -7.544 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.607 -1.567 -6.399 1.00 0.00 H new ATOM 1066 N TRP A 68 6.742 -4.169 -8.409 1.00 0.00 N ATOM 1067 CA TRP A 68 5.973 -5.392 -8.601 1.00 0.00 C ATOM 1068 C TRP A 68 5.265 -5.385 -9.952 1.00 0.00 C ATOM 1069 O TRP A 68 5.373 -6.337 -10.725 1.00 0.00 O ATOM 1070 CB TRP A 68 4.949 -5.556 -7.477 1.00 0.00 C ATOM 1071 CG TRP A 68 3.981 -6.676 -7.713 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.222 -8.012 -7.568 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.619 -6.556 -8.139 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.093 -8.730 -7.878 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.094 -7.861 -8.231 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.791 -5.474 -8.450 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.781 -8.109 -8.620 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.488 -5.723 -8.837 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.007 -7.031 -8.920 1.00 0.00 C ATOM 0 H TRP A 68 6.447 -3.606 -7.611 1.00 0.00 H new ATOM 0 HA TRP A 68 6.665 -6.233 -8.579 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.475 -5.732 -6.539 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.395 -4.625 -7.362 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.162 -8.441 -7.255 1.00 0.00 H new ATOM 0 HE1 TRP A 68 3.011 -9.746 -7.850 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.163 -4.462 -8.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.397 -9.117 -8.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.161 -4.894 -9.080 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.030 -7.192 -9.227 1.00 0.00 H new ATOM 1090 N ARG A 69 4.542 -4.305 -10.231 1.00 0.00 N ATOM 1091 CA ARG A 69 3.817 -4.175 -11.488 1.00 0.00 C ATOM 1092 C ARG A 69 4.765 -4.292 -12.678 1.00 0.00 C ATOM 1093 O ARG A 69 4.446 -4.932 -13.679 1.00 0.00 O ATOM 1094 CB ARG A 69 3.079 -2.835 -11.540 1.00 0.00 C ATOM 1095 CG ARG A 69 1.697 -2.876 -10.909 1.00 0.00 C ATOM 1096 CD ARG A 69 0.794 -1.791 -11.475 1.00 0.00 C ATOM 1097 NE ARG A 69 0.065 -2.246 -12.655 1.00 0.00 N ATOM 1098 CZ ARG A 69 -0.444 -1.425 -13.566 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -0.305 -0.112 -13.432 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -1.095 -1.914 -14.613 1.00 0.00 N ATOM 0 H ARG A 69 4.443 -3.508 -9.603 1.00 0.00 H new ATOM 0 HA ARG A 69 3.090 -4.985 -11.544 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.679 -2.080 -11.032 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.985 -2.522 -12.580 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.246 -3.853 -11.082 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.785 -2.752 -9.830 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.085 -1.475 -10.710 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.394 -0.919 -11.734 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.060 -3.250 -12.787 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.194 0.269 -12.628 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.697 0.517 -14.133 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.205 -2.922 -14.719 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.485 -1.282 -15.312 1.00 0.00 H new ATOM 1114 N ALA A 70 5.933 -3.668 -12.560 1.00 0.00 N ATOM 1115 CA ALA A 70 6.929 -3.704 -13.624 1.00 0.00 C ATOM 1116 C ALA A 70 7.472 -5.115 -13.821 1.00 0.00 C ATOM 1117 O ALA A 70 7.533 -5.616 -14.944 1.00 0.00 O ATOM 1118 CB ALA A 70 8.063 -2.738 -13.317 1.00 0.00 C ATOM 0 H ALA A 70 6.212 -3.132 -11.739 1.00 0.00 H new ATOM 0 HA ALA A 70 6.445 -3.397 -14.551 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.800 -2.775 -14.119 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.667 -1.726 -13.235 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.537 -3.020 -12.377 1.00 0.00 H new ATOM 1124 N ALA A 71 7.865 -5.752 -12.723 1.00 0.00 N ATOM 1125 CA ALA A 71 8.402 -7.106 -12.775 1.00 0.00 C ATOM 1126 C ALA A 71 7.369 -8.084 -13.325 1.00 0.00 C ATOM 1127 O ALA A 71 7.720 -9.072 -13.971 1.00 0.00 O ATOM 1128 CB ALA A 71 8.864 -7.545 -11.394 1.00 0.00 C ATOM 0 H ALA A 71 7.821 -5.352 -11.786 1.00 0.00 H new ATOM 0 HA ALA A 71 9.259 -7.105 -13.448 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.263 -8.558 -11.449 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.641 -6.868 -11.038 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.020 -7.524 -10.704 1.00 0.00 H new ATOM 1134 N GLN A 72 6.097 -7.804 -13.064 1.00 0.00 N ATOM 1135 CA GLN A 72 5.014 -8.661 -13.533 1.00 0.00 C ATOM 1136 C GLN A 72 4.700 -8.390 -15.001 1.00 0.00 C ATOM 1137 O GLN A 72 4.200 -9.260 -15.710 1.00 0.00 O ATOM 1138 CB GLN A 72 3.761 -8.445 -12.683 1.00 0.00 C ATOM 1139 CG GLN A 72 3.857 -9.051 -11.292 1.00 0.00 C ATOM 1140 CD GLN A 72 4.101 -10.547 -11.323 1.00 0.00 C ATOM 1141 OE1 GLN A 72 3.208 -11.327 -11.656 1.00 0.00 O ATOM 1142 NE2 GLN A 72 5.315 -10.957 -10.975 1.00 0.00 N ATOM 0 H GLN A 72 5.790 -6.991 -12.530 1.00 0.00 H new ATOM 0 HA GLN A 72 5.337 -9.697 -13.436 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.574 -7.375 -12.592 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.903 -8.876 -13.199 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.665 -8.566 -10.744 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.935 -8.848 -10.747 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.025 -10.276 -10.706 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.537 -11.953 -10.977 1.00 0.00 H new