USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 420 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 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0884 USER MOD Single : A 22 GLN : amide:sc= -19.6! C(o=-20!,f=-9.6!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc=-0.00851 X(o=-0.0085,f=-0.24) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0.103 X(o=0.1,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 158:sc= -4.29! USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.175 K(o=-0.17,f=-2.9!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -129:sc= -0.103 (180deg=-0.985) USER MOD Single : A 70 LYS NZ :NH3+ -167:sc= -0.998 (180deg=-1.22) USER MOD Single : A 75 MET CE :methyl -153:sc= -0.064 (180deg=-0.612) USER MOD ----------------------------------------------------------------- ATOM 215 N PRO A 18 12.410 -5.173 -2.428 1.00 0.00 N ATOM 216 CA PRO A 18 11.497 -4.776 -3.506 1.00 0.00 C ATOM 217 C PRO A 18 10.166 -4.247 -2.972 1.00 0.00 C ATOM 218 O PRO A 18 9.579 -4.834 -2.063 1.00 0.00 O ATOM 219 CB PRO A 18 11.283 -6.076 -4.283 1.00 0.00 C ATOM 220 CG PRO A 18 12.517 -6.871 -4.034 1.00 0.00 C ATOM 221 CD PRO A 18 12.961 -6.525 -2.640 1.00 0.00 C ATOM 0 HA PRO A 18 11.904 -3.965 -4.109 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.395 -6.604 -3.935 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.144 -5.883 -5.347 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.318 -7.939 -4.126 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.291 -6.627 -4.762 1.00 0.00 H new ATOM 0 HD2 PRO A 18 12.575 -7.235 -1.908 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.047 -6.534 -2.551 1.00 0.00 H new ATOM 229 N PRO A 19 9.669 -3.126 -3.528 1.00 0.00 N ATOM 230 CA PRO A 19 8.402 -2.529 -3.093 1.00 0.00 C ATOM 231 C PRO A 19 7.244 -3.521 -3.150 1.00 0.00 C ATOM 232 O PRO A 19 6.365 -3.511 -2.290 1.00 0.00 O ATOM 233 CB PRO A 19 8.177 -1.391 -4.093 1.00 0.00 C ATOM 234 CG PRO A 19 9.535 -1.061 -4.608 1.00 0.00 C ATOM 235 CD PRO A 19 10.299 -2.355 -4.616 1.00 0.00 C ATOM 0 HA PRO A 19 8.446 -2.199 -2.055 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.512 -1.700 -4.900 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.716 -0.528 -3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.480 -0.634 -5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.025 -0.322 -3.973 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.213 -2.867 -5.574 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.362 -2.196 -4.434 1.00 0.00 H new ATOM 243 N GLU A 20 7.251 -4.374 -4.169 1.00 0.00 N ATOM 244 CA GLU A 20 6.200 -5.371 -4.338 1.00 0.00 C ATOM 245 C GLU A 20 6.271 -6.432 -3.244 1.00 0.00 C ATOM 246 O GLU A 20 5.240 -6.922 -2.768 1.00 0.00 O ATOM 247 CB GLU A 20 6.312 -6.032 -5.713 1.00 0.00 C ATOM 248 CG GLU A 20 7.719 -6.498 -6.052 1.00 0.00 C ATOM 249 CD GLU A 20 7.738 -7.543 -7.150 1.00 0.00 C ATOM 250 OE1 GLU A 20 6.871 -8.441 -7.130 1.00 0.00 O ATOM 251 OE2 GLU A 20 8.621 -7.463 -8.030 1.00 0.00 O ATOM 0 H GLU A 20 7.972 -4.395 -4.890 1.00 0.00 H new ATOM 0 HA GLU A 20 5.239 -4.863 -4.263 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.636 -6.886 -5.752 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.979 -5.327 -6.474 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.317 -5.641 -6.361 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.188 -6.908 -5.157 1.00 0.00 H new ATOM 258 N THR A 21 7.491 -6.781 -2.840 1.00 0.00 N ATOM 259 CA THR A 21 7.676 -7.786 -1.801 1.00 0.00 C ATOM 260 C THR A 21 7.076 -7.295 -0.500 1.00 0.00 C ATOM 261 O THR A 21 6.292 -7.996 0.142 1.00 0.00 O ATOM 262 CB THR A 21 9.163 -8.097 -1.616 1.00 0.00 C ATOM 263 OG1 THR A 21 9.702 -8.682 -2.788 1.00 0.00 O ATOM 264 CG2 THR A 21 9.441 -9.038 -0.463 1.00 0.00 C ATOM 0 H THR A 21 8.355 -6.387 -3.212 1.00 0.00 H new ATOM 0 HA THR A 21 7.169 -8.702 -2.103 1.00 0.00 H new ATOM 0 HB THR A 21 9.633 -7.138 -1.400 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.654 -8.872 -2.651 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.514 -9.216 -0.389 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.082 -8.593 0.465 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.928 -9.984 -0.634 1.00 0.00 H new ATOM 272 N GLN A 22 7.401 -6.067 -0.142 1.00 0.00 N ATOM 273 CA GLN A 22 6.838 -5.469 1.053 1.00 0.00 C ATOM 274 C GLN A 22 5.371 -5.221 0.817 1.00 0.00 C ATOM 275 O GLN A 22 4.536 -5.482 1.677 1.00 0.00 O ATOM 276 CB GLN A 22 7.502 -4.135 1.411 1.00 0.00 C ATOM 277 CG GLN A 22 6.620 -3.244 2.293 1.00 0.00 C ATOM 278 CD GLN A 22 5.538 -2.505 1.504 1.00 0.00 C ATOM 279 OE1 GLN A 22 5.850 -1.629 0.699 1.00 0.00 O ATOM 280 NE2 GLN A 22 4.256 -2.849 1.724 1.00 0.00 N ATOM 0 H GLN A 22 8.047 -5.468 -0.657 1.00 0.00 H new ATOM 0 HA GLN A 22 7.007 -6.158 1.880 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.442 -4.330 1.927 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.747 -3.600 0.494 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.147 -3.856 3.061 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.248 -2.516 2.807 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.033 -3.580 2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.507 -2.378 1.216 1.00 0.00 H new ATOM 289 N ARG A 23 5.087 -4.663 -0.361 1.00 0.00 N ATOM 290 CA ARG A 23 3.740 -4.309 -0.757 1.00 0.00 C ATOM 291 C ARG A 23 2.701 -5.059 0.055 1.00 0.00 C ATOM 292 O ARG A 23 2.213 -4.558 1.063 1.00 0.00 O ATOM 293 CB ARG A 23 3.533 -4.554 -2.253 1.00 0.00 C ATOM 294 CG ARG A 23 2.136 -4.198 -2.724 1.00 0.00 C ATOM 295 CD ARG A 23 1.451 -5.377 -3.399 1.00 0.00 C ATOM 296 NE ARG A 23 0.818 -4.992 -4.659 1.00 0.00 N ATOM 297 CZ ARG A 23 0.438 -5.862 -5.594 1.00 0.00 C ATOM 298 NH1 ARG A 23 0.624 -7.164 -5.412 1.00 0.00 N ATOM 299 NH2 ARG A 23 -0.128 -5.429 -6.711 1.00 0.00 N ATOM 0 H ARG A 23 5.794 -4.447 -1.064 1.00 0.00 H new ATOM 0 HA ARG A 23 3.610 -3.245 -0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.260 -3.969 -2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.729 -5.603 -2.474 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.539 -3.868 -1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.189 -3.361 -3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.182 -6.163 -3.586 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.700 -5.793 -2.728 1.00 0.00 H new ATOM 0 HE ARG A 23 0.658 -4.000 -4.833 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.059 -7.502 -4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.331 -7.826 -6.130 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.273 -4.430 -6.855 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.419 -6.095 -7.427 1.00 0.00 H new ATOM 313 N MET A 24 2.378 -6.263 -0.369 1.00 0.00 N ATOM 314 CA MET A 24 1.398 -7.056 0.344 1.00 0.00 C ATOM 315 C MET A 24 1.830 -7.306 1.789 1.00 0.00 C ATOM 316 O MET A 24 0.993 -7.363 2.685 1.00 0.00 O ATOM 317 CB MET A 24 1.151 -8.384 -0.374 1.00 0.00 C ATOM 318 CG MET A 24 0.101 -9.253 0.297 1.00 0.00 C ATOM 319 SD MET A 24 -1.513 -9.132 -0.497 1.00 0.00 S ATOM 320 CE MET A 24 -2.524 -8.578 0.875 1.00 0.00 C ATOM 0 H MET A 24 2.775 -6.711 -1.195 1.00 0.00 H new ATOM 0 HA MET A 24 0.466 -6.491 0.363 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.841 -8.181 -1.399 1.00 0.00 H new ATOM 0 HB3 MET A 24 2.088 -8.938 -0.428 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.432 -10.292 0.283 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.009 -8.962 1.343 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.555 -8.456 0.542 1.00 0.00 H new ATOM 0 HE2 MET A 24 -2.486 -9.316 1.676 1.00 0.00 H new ATOM 0 HE3 MET A 24 -2.147 -7.624 1.243 1.00 0.00 H new ATOM 330 N MET A 25 3.134 -7.480 2.010 1.00 0.00 N ATOM 331 CA MET A 25 3.642 -7.749 3.355 1.00 0.00 C ATOM 332 C MET A 25 3.279 -6.639 4.347 1.00 0.00 C ATOM 333 O MET A 25 2.729 -6.925 5.411 1.00 0.00 O ATOM 334 CB MET A 25 5.159 -7.929 3.319 1.00 0.00 C ATOM 335 CG MET A 25 5.608 -9.180 2.580 1.00 0.00 C ATOM 336 SD MET A 25 5.753 -10.613 3.664 1.00 0.00 S ATOM 337 CE MET A 25 7.439 -10.432 4.241 1.00 0.00 C ATOM 0 H MET A 25 3.850 -7.440 1.284 1.00 0.00 H new ATOM 0 HA MET A 25 3.167 -8.668 3.699 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.609 -7.056 2.845 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.536 -7.966 4.341 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.897 -9.402 1.784 1.00 0.00 H new ATOM 0 HG3 MET A 25 6.570 -8.990 2.104 1.00 0.00 H new ATOM 0 HE1 MET A 25 7.679 -11.247 4.924 1.00 0.00 H new ATOM 0 HE2 MET A 25 8.120 -10.459 3.390 1.00 0.00 H new ATOM 0 HE3 MET A 25 7.545 -9.480 4.761 1.00 0.00 H new ATOM 347 N LEU A 26 3.556 -5.375 4.008 1.00 0.00 N ATOM 348 CA LEU A 26 3.204 -4.281 4.915 1.00 0.00 C ATOM 349 C LEU A 26 1.692 -4.156 4.973 1.00 0.00 C ATOM 350 O LEU A 26 1.108 -4.134 6.052 1.00 0.00 O ATOM 351 CB LEU A 26 3.842 -2.957 4.493 1.00 0.00 C ATOM 352 CG LEU A 26 4.139 -1.991 5.638 1.00 0.00 C ATOM 353 CD1 LEU A 26 5.420 -2.391 6.354 1.00 0.00 C ATOM 354 CD2 LEU A 26 4.242 -0.564 5.118 1.00 0.00 C ATOM 0 H LEU A 26 4.009 -5.091 3.139 1.00 0.00 H new ATOM 0 HA LEU A 26 3.595 -4.513 5.906 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.772 -3.171 3.967 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.180 -2.462 3.782 1.00 0.00 H new ATOM 0 HG LEU A 26 3.316 -2.039 6.352 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.616 -1.692 7.167 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.311 -3.397 6.759 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.252 -2.371 5.650 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.454 0.111 5.947 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.046 -0.501 4.384 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.300 -0.279 4.649 1.00 0.00 H new ATOM 366 N GLY A 27 1.053 -4.129 3.800 1.00 0.00 N ATOM 367 CA GLY A 27 -0.366 -4.071 3.746 1.00 0.00 C ATOM 368 C GLY A 27 -0.963 -5.231 4.505 1.00 0.00 C ATOM 369 O GLY A 27 -2.044 -5.126 5.045 1.00 0.00 O ATOM 0 H GLY A 27 1.516 -4.147 2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.715 -3.130 4.171 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.699 -4.095 2.708 1.00 0.00 H new ATOM 373 N GLU A 28 -0.246 -6.338 4.595 1.00 0.00 N ATOM 374 CA GLU A 28 -0.764 -7.473 5.339 1.00 0.00 C ATOM 375 C GLU A 28 -1.121 -7.016 6.747 1.00 0.00 C ATOM 376 O GLU A 28 -2.190 -7.337 7.269 1.00 0.00 O ATOM 377 CB GLU A 28 0.269 -8.602 5.398 1.00 0.00 C ATOM 378 CG GLU A 28 -0.348 -9.990 5.403 1.00 0.00 C ATOM 379 CD GLU A 28 -0.804 -10.419 6.783 1.00 0.00 C ATOM 380 OE1 GLU A 28 -1.961 -10.115 7.147 1.00 0.00 O ATOM 381 OE2 GLU A 28 -0.008 -11.059 7.501 1.00 0.00 O ATOM 0 H GLU A 28 0.673 -6.475 4.174 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.652 -7.857 4.836 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.940 -8.515 4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.877 -8.480 6.294 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.198 -10.008 4.721 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.379 -10.708 5.025 1.00 0.00 H new ATOM 388 N ASN A 29 -0.234 -6.222 7.338 1.00 0.00 N ATOM 389 CA ASN A 29 -0.469 -5.693 8.676 1.00 0.00 C ATOM 390 C ASN A 29 -1.149 -4.327 8.611 1.00 0.00 C ATOM 391 O ASN A 29 -2.109 -4.055 9.338 1.00 0.00 O ATOM 392 CB ASN A 29 0.850 -5.582 9.443 1.00 0.00 C ATOM 393 CG ASN A 29 0.684 -5.862 10.923 1.00 0.00 C ATOM 394 OD1 ASN A 29 0.107 -6.877 11.314 1.00 0.00 O ATOM 395 ND2 ASN A 29 1.189 -4.960 11.757 1.00 0.00 N ATOM 0 H ASN A 29 0.648 -5.933 6.915 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.130 -6.383 9.200 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.572 -6.282 9.022 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.262 -4.582 9.309 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.106 -5.094 12.765 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.660 -4.133 11.390 1.00 0.00 H new ATOM 402 N LEU A 30 -0.646 -3.468 7.738 1.00 0.00 N ATOM 403 CA LEU A 30 -1.197 -2.131 7.589 1.00 0.00 C ATOM 404 C LEU A 30 -2.479 -2.118 6.751 1.00 0.00 C ATOM 405 O LEU A 30 -3.396 -1.376 7.066 1.00 0.00 O ATOM 406 CB LEU A 30 -0.148 -1.190 7.003 1.00 0.00 C ATOM 407 CG LEU A 30 0.965 -0.794 7.978 1.00 0.00 C ATOM 408 CD1 LEU A 30 2.122 -0.136 7.242 1.00 0.00 C ATOM 409 CD2 LEU A 30 0.420 0.129 9.059 1.00 0.00 C ATOM 0 H LEU A 30 0.142 -3.673 7.123 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.472 -1.778 8.583 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.302 -1.665 6.131 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.645 -0.286 6.652 1.00 0.00 H new ATOM 0 HG LEU A 30 1.341 -1.700 8.454 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.900 0.136 7.956 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.530 -0.832 6.509 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.767 0.760 6.733 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.223 0.401 9.744 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.015 1.030 8.598 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.369 -0.382 9.610 1.00 0.00 H new ATOM 421 N TYR A 31 -2.562 -2.942 5.698 1.00 0.00 N ATOM 422 CA TYR A 31 -3.773 -2.985 4.871 1.00 0.00 C ATOM 423 C TYR A 31 -4.971 -3.183 5.772 1.00 0.00 C ATOM 424 O TYR A 31 -5.915 -2.421 5.707 1.00 0.00 O ATOM 425 CB TYR A 31 -3.720 -4.079 3.781 1.00 0.00 C ATOM 426 CG TYR A 31 -5.065 -4.670 3.399 1.00 0.00 C ATOM 427 CD1 TYR A 31 -5.673 -5.634 4.199 1.00 0.00 C ATOM 428 CD2 TYR A 31 -5.721 -4.276 2.240 1.00 0.00 C ATOM 429 CE1 TYR A 31 -6.891 -6.184 3.856 1.00 0.00 C ATOM 430 CE2 TYR A 31 -6.943 -4.825 1.893 1.00 0.00 C ATOM 431 CZ TYR A 31 -7.521 -5.776 2.704 1.00 0.00 C ATOM 432 OH TYR A 31 -8.736 -6.320 2.360 1.00 0.00 O ATOM 0 H TYR A 31 -1.820 -3.576 5.403 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.852 -2.037 4.339 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.258 -3.659 2.888 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.071 -4.884 4.127 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.182 -5.957 5.105 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.271 -3.531 1.601 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.347 -6.931 4.489 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.442 -4.509 0.989 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.046 -5.923 1.519 1.00 0.00 H new ATOM 442 N PRO A 32 -4.953 -4.165 6.679 1.00 0.00 N ATOM 443 CA PRO A 32 -6.073 -4.333 7.577 1.00 0.00 C ATOM 444 C PRO A 32 -6.327 -3.034 8.327 1.00 0.00 C ATOM 445 O PRO A 32 -7.470 -2.692 8.626 1.00 0.00 O ATOM 446 CB PRO A 32 -5.621 -5.428 8.546 1.00 0.00 C ATOM 447 CG PRO A 32 -4.511 -6.135 7.849 1.00 0.00 C ATOM 448 CD PRO A 32 -3.875 -5.129 6.928 1.00 0.00 C ATOM 0 HA PRO A 32 -6.997 -4.593 7.061 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.284 -5.002 9.491 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -6.439 -6.111 8.777 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.785 -6.518 8.566 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -4.888 -6.991 7.288 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -3.009 -4.653 7.389 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.529 -5.593 6.004 1.00 0.00 H new ATOM 456 N LEU A 33 -5.249 -2.287 8.598 1.00 0.00 N ATOM 457 CA LEU A 33 -5.391 -1.009 9.274 1.00 0.00 C ATOM 458 C LEU A 33 -5.838 0.061 8.295 1.00 0.00 C ATOM 459 O LEU A 33 -6.796 0.794 8.543 1.00 0.00 O ATOM 460 CB LEU A 33 -4.069 -0.601 9.928 1.00 0.00 C ATOM 461 CG LEU A 33 -4.083 0.763 10.621 1.00 0.00 C ATOM 462 CD1 LEU A 33 -4.648 0.640 12.028 1.00 0.00 C ATOM 463 CD2 LEU A 33 -2.683 1.355 10.657 1.00 0.00 C ATOM 0 H LEU A 33 -4.291 -2.546 8.362 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.149 -1.113 10.050 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.794 -1.360 10.660 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.290 -0.596 9.165 1.00 0.00 H new ATOM 0 HG LEU A 33 -4.726 1.434 10.051 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.650 1.620 12.506 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.668 0.258 11.979 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.031 -0.046 12.609 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.711 2.325 11.153 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.019 0.686 11.205 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.314 1.479 9.639 1.00 0.00 H new ATOM 475 N VAL A 34 -5.140 0.122 7.161 1.00 0.00 N ATOM 476 CA VAL A 34 -5.466 1.073 6.125 1.00 0.00 C ATOM 477 C VAL A 34 -6.665 0.624 5.337 1.00 0.00 C ATOM 478 O VAL A 34 -7.609 1.389 5.160 1.00 0.00 O ATOM 479 CB VAL A 34 -4.267 1.353 5.234 1.00 0.00 C ATOM 480 CG1 VAL A 34 -4.658 2.300 4.107 1.00 0.00 C ATOM 481 CG2 VAL A 34 -3.159 1.937 6.100 1.00 0.00 C ATOM 0 H VAL A 34 -4.346 -0.481 6.946 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.731 2.016 6.604 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.911 0.434 4.769 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.790 2.493 3.476 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.448 1.847 3.509 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.016 3.239 4.529 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.286 2.147 5.482 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.507 2.861 6.562 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.890 1.222 6.877 1.00 0.00 H new ATOM 491 N ASP A 35 -6.635 -0.633 4.892 1.00 0.00 N ATOM 492 CA ASP A 35 -7.763 -1.199 4.142 1.00 0.00 C ATOM 493 C ASP A 35 -9.093 -0.598 4.614 1.00 0.00 C ATOM 494 O ASP A 35 -9.744 -1.135 5.509 1.00 0.00 O ATOM 495 CB ASP A 35 -7.830 -2.721 4.288 1.00 0.00 C ATOM 496 CG ASP A 35 -8.979 -3.328 3.506 1.00 0.00 C ATOM 497 OD1 ASP A 35 -9.025 -3.135 2.274 1.00 0.00 O ATOM 498 OD2 ASP A 35 -9.833 -3.995 4.127 1.00 0.00 O ATOM 0 H ASP A 35 -5.854 -1.273 5.034 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.600 -0.950 3.094 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.891 -3.157 3.947 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -7.936 -2.978 5.342 1.00 0.00 H new ATOM 571 N ASP A 40 -11.895 -5.949 -2.008 1.00 0.00 N ATOM 572 CA ASP A 40 -12.242 -5.742 -3.415 1.00 0.00 C ATOM 573 C ASP A 40 -11.543 -4.510 -3.986 1.00 0.00 C ATOM 574 O ASP A 40 -10.532 -4.625 -4.679 1.00 0.00 O ATOM 575 CB ASP A 40 -13.759 -5.606 -3.570 1.00 0.00 C ATOM 576 CG ASP A 40 -14.397 -6.864 -4.128 1.00 0.00 C ATOM 577 OD1 ASP A 40 -14.134 -7.193 -5.303 1.00 0.00 O ATOM 578 OD2 ASP A 40 -15.160 -7.520 -3.387 1.00 0.00 O ATOM 0 HA ASP A 40 -11.900 -6.612 -3.976 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.202 -5.376 -2.601 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.981 -4.766 -4.229 1.00 0.00 H new ATOM 583 N GLN A 41 -12.080 -3.337 -3.683 1.00 0.00 N ATOM 584 CA GLN A 41 -11.500 -2.087 -4.158 1.00 0.00 C ATOM 585 C GLN A 41 -10.591 -1.481 -3.093 1.00 0.00 C ATOM 586 O GLN A 41 -9.682 -0.709 -3.400 1.00 0.00 O ATOM 587 CB GLN A 41 -12.600 -1.090 -4.525 1.00 0.00 C ATOM 588 CG GLN A 41 -13.520 -0.745 -3.365 1.00 0.00 C ATOM 589 CD GLN A 41 -14.973 -0.643 -3.783 1.00 0.00 C ATOM 590 OE1 GLN A 41 -15.708 -1.631 -3.765 1.00 0.00 O ATOM 591 NE2 GLN A 41 -15.394 0.556 -4.164 1.00 0.00 N ATOM 0 H GLN A 41 -12.916 -3.224 -3.110 1.00 0.00 H new ATOM 0 HA GLN A 41 -10.908 -2.304 -5.047 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -12.140 -0.175 -4.898 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.195 -1.502 -5.340 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.421 -1.505 -2.590 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.205 0.201 -2.926 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -14.750 1.347 -4.163 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -16.362 0.687 -4.458 1.00 0.00 H new ATOM 600 N ALA A 42 -10.849 -1.836 -1.838 1.00 0.00 N ATOM 601 CA ALA A 42 -10.063 -1.330 -0.718 1.00 0.00 C ATOM 602 C ALA A 42 -8.615 -1.792 -0.793 1.00 0.00 C ATOM 603 O ALA A 42 -7.691 -1.009 -0.575 1.00 0.00 O ATOM 604 CB ALA A 42 -10.688 -1.769 0.588 1.00 0.00 C ATOM 0 H ALA A 42 -11.599 -2.474 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.063 -0.241 -0.771 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.097 -1.388 1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.703 -1.378 0.655 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.715 -2.858 0.630 1.00 0.00 H new ATOM 610 N ALA A 43 -8.425 -3.067 -1.105 1.00 0.00 N ATOM 611 CA ALA A 43 -7.089 -3.631 -1.211 1.00 0.00 C ATOM 612 C ALA A 43 -6.337 -3.008 -2.372 1.00 0.00 C ATOM 613 O ALA A 43 -5.115 -2.866 -2.333 1.00 0.00 O ATOM 614 CB ALA A 43 -7.159 -5.141 -1.378 1.00 0.00 C ATOM 0 H ALA A 43 -9.179 -3.729 -1.289 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.550 -3.408 -0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.150 -5.546 -1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.660 -5.580 -0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.717 -5.382 -2.283 1.00 0.00 H new ATOM 620 N LYS A 44 -7.075 -2.648 -3.412 1.00 0.00 N ATOM 621 CA LYS A 44 -6.473 -2.053 -4.590 1.00 0.00 C ATOM 622 C LYS A 44 -5.887 -0.678 -4.288 1.00 0.00 C ATOM 623 O LYS A 44 -4.760 -0.397 -4.657 1.00 0.00 O ATOM 624 CB LYS A 44 -7.505 -1.943 -5.713 1.00 0.00 C ATOM 625 CG LYS A 44 -7.922 -3.286 -6.290 1.00 0.00 C ATOM 626 CD LYS A 44 -6.920 -3.786 -7.318 1.00 0.00 C ATOM 627 CE LYS A 44 -7.505 -4.902 -8.169 1.00 0.00 C ATOM 628 NZ LYS A 44 -7.974 -4.404 -9.492 1.00 0.00 N ATOM 0 H LYS A 44 -8.088 -2.758 -3.462 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.658 -2.704 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.389 -1.430 -5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.096 -1.325 -6.512 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.015 -4.016 -5.486 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.905 -3.195 -6.753 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -6.613 -2.960 -7.960 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.025 -4.145 -6.810 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.753 -5.677 -8.319 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.338 -5.364 -7.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.366 -5.195 -10.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.710 -3.683 -9.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.174 -3.986 -10.009 1.00 0.00 H new ATOM 642 N VAL A 45 -6.649 0.195 -3.645 1.00 0.00 N ATOM 643 CA VAL A 45 -6.153 1.534 -3.356 1.00 0.00 C ATOM 644 C VAL A 45 -5.053 1.567 -2.287 1.00 0.00 C ATOM 645 O VAL A 45 -4.006 2.184 -2.494 1.00 0.00 O ATOM 646 CB VAL A 45 -7.313 2.456 -2.911 1.00 0.00 C ATOM 647 CG1 VAL A 45 -8.475 2.333 -3.875 1.00 0.00 C ATOM 648 CG2 VAL A 45 -7.774 2.137 -1.495 1.00 0.00 C ATOM 0 H VAL A 45 -7.597 0.006 -3.318 1.00 0.00 H new ATOM 0 HA VAL A 45 -5.711 1.891 -4.286 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.943 3.481 -2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -9.286 2.986 -3.553 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -8.151 2.623 -4.874 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -8.825 1.301 -3.893 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -8.589 2.805 -1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -8.120 1.104 -1.449 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -6.943 2.273 -0.803 1.00 0.00 H new ATOM 658 N THR A 46 -5.294 0.944 -1.137 1.00 0.00 N ATOM 659 CA THR A 46 -4.319 0.978 -0.051 1.00 0.00 C ATOM 660 C THR A 46 -3.061 0.163 -0.315 1.00 0.00 C ATOM 661 O THR A 46 -1.950 0.678 -0.217 1.00 0.00 O ATOM 662 CB THR A 46 -5.002 0.453 1.220 1.00 0.00 C ATOM 663 OG1 THR A 46 -5.834 1.451 1.780 1.00 0.00 O ATOM 664 CG2 THR A 46 -4.049 -0.014 2.312 1.00 0.00 C ATOM 0 H THR A 46 -6.143 0.417 -0.934 1.00 0.00 H new ATOM 0 HA THR A 46 -3.990 2.012 0.052 1.00 0.00 H new ATOM 0 HB THR A 46 -5.568 -0.416 0.885 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.512 1.030 2.349 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.623 -0.367 3.169 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.429 -0.826 1.931 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.412 0.816 2.618 1.00 0.00 H new ATOM 672 N GLY A 47 -3.242 -1.107 -0.624 1.00 0.00 N ATOM 673 CA GLY A 47 -2.107 -1.977 -0.848 1.00 0.00 C ATOM 674 C GLY A 47 -1.400 -1.821 -2.191 1.00 0.00 C ATOM 675 O GLY A 47 -0.222 -2.145 -2.295 1.00 0.00 O ATOM 0 H GLY A 47 -4.153 -1.554 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.380 -1.804 -0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.442 -3.010 -0.754 1.00 0.00 H new ATOM 679 N MET A 48 -2.087 -1.340 -3.230 1.00 0.00 N ATOM 680 CA MET A 48 -1.430 -1.187 -4.532 1.00 0.00 C ATOM 681 C MET A 48 -0.312 -0.167 -4.429 1.00 0.00 C ATOM 682 O MET A 48 0.809 -0.406 -4.878 1.00 0.00 O ATOM 683 CB MET A 48 -2.409 -0.759 -5.624 1.00 0.00 C ATOM 684 CG MET A 48 -3.252 -1.904 -6.166 1.00 0.00 C ATOM 685 SD MET A 48 -2.415 -2.827 -7.469 1.00 0.00 S ATOM 686 CE MET A 48 -3.256 -2.201 -8.921 1.00 0.00 C ATOM 0 H MET A 48 -3.067 -1.057 -3.201 1.00 0.00 H new ATOM 0 HA MET A 48 -1.026 -2.161 -4.809 1.00 0.00 H new ATOM 0 HB2 MET A 48 -3.070 0.012 -5.227 1.00 0.00 H new ATOM 0 HB3 MET A 48 -1.851 -0.309 -6.445 1.00 0.00 H new ATOM 0 HG2 MET A 48 -3.504 -2.582 -5.351 1.00 0.00 H new ATOM 0 HG3 MET A 48 -4.191 -1.507 -6.553 1.00 0.00 H new ATOM 0 HE1 MET A 48 -2.848 -2.679 -9.812 1.00 0.00 H new ATOM 0 HE2 MET A 48 -4.321 -2.420 -8.847 1.00 0.00 H new ATOM 0 HE3 MET A 48 -3.111 -1.123 -8.989 1.00 0.00 H new ATOM 696 N LEU A 49 -0.621 0.969 -3.817 1.00 0.00 N ATOM 697 CA LEU A 49 0.361 2.022 -3.632 1.00 0.00 C ATOM 698 C LEU A 49 1.548 1.517 -2.819 1.00 0.00 C ATOM 699 O LEU A 49 2.610 2.139 -2.805 1.00 0.00 O ATOM 700 CB LEU A 49 -0.267 3.238 -2.950 1.00 0.00 C ATOM 701 CG LEU A 49 -0.995 4.208 -3.887 1.00 0.00 C ATOM 702 CD1 LEU A 49 -0.189 4.449 -5.153 1.00 0.00 C ATOM 703 CD2 LEU A 49 -2.380 3.682 -4.232 1.00 0.00 C ATOM 0 H LEU A 49 -1.545 1.182 -3.441 1.00 0.00 H new ATOM 0 HA LEU A 49 0.718 2.324 -4.617 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.972 2.888 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.516 3.784 -2.424 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.105 5.160 -3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.727 5.141 -5.801 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.780 4.876 -4.892 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.040 3.504 -5.675 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.881 4.385 -4.898 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.289 2.715 -4.727 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.964 3.569 -3.319 1.00 0.00 H new ATOM 715 N LEU A 50 1.357 0.393 -2.132 1.00 0.00 N ATOM 716 CA LEU A 50 2.406 -0.182 -1.306 1.00 0.00 C ATOM 717 C LEU A 50 3.682 -0.438 -2.116 1.00 0.00 C ATOM 718 O LEU A 50 4.767 -0.565 -1.552 1.00 0.00 O ATOM 719 CB LEU A 50 1.921 -1.479 -0.675 1.00 0.00 C ATOM 720 CG LEU A 50 1.171 -1.278 0.633 1.00 0.00 C ATOM 721 CD1 LEU A 50 0.573 -2.586 1.142 1.00 0.00 C ATOM 722 CD2 LEU A 50 2.109 -0.667 1.668 1.00 0.00 C ATOM 0 H LEU A 50 0.484 -0.135 -2.134 1.00 0.00 H new ATOM 0 HA LEU A 50 2.645 0.536 -0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.271 -1.996 -1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.778 -2.129 -0.496 1.00 0.00 H new ATOM 0 HG LEU A 50 0.340 -0.595 0.456 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.045 -2.405 2.078 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.124 -2.980 0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.371 -3.310 1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.572 -0.523 2.605 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.954 -1.336 1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.473 0.295 1.307 1.00 0.00 H new ATOM 734 N GLU A 51 3.554 -0.504 -3.440 1.00 0.00 N ATOM 735 CA GLU A 51 4.712 -0.729 -4.304 1.00 0.00 C ATOM 736 C GLU A 51 4.763 0.283 -5.450 1.00 0.00 C ATOM 737 O GLU A 51 5.745 0.335 -6.192 1.00 0.00 O ATOM 738 CB GLU A 51 4.711 -2.151 -4.867 1.00 0.00 C ATOM 739 CG GLU A 51 3.365 -2.602 -5.404 1.00 0.00 C ATOM 740 CD GLU A 51 3.212 -2.343 -6.890 1.00 0.00 C ATOM 741 OE1 GLU A 51 3.952 -1.488 -7.423 1.00 0.00 O ATOM 742 OE2 GLU A 51 2.352 -2.992 -7.520 1.00 0.00 O ATOM 0 H GLU A 51 2.668 -0.406 -3.935 1.00 0.00 H new ATOM 0 HA GLU A 51 5.601 -0.595 -3.688 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.449 -2.215 -5.666 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.028 -2.841 -4.085 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.239 -3.667 -5.210 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.571 -2.084 -4.865 1.00 0.00 H new ATOM 749 N MET A 52 3.711 1.086 -5.595 1.00 0.00 N ATOM 750 CA MET A 52 3.659 2.086 -6.654 1.00 0.00 C ATOM 751 C MET A 52 4.638 3.221 -6.371 1.00 0.00 C ATOM 752 O MET A 52 5.650 3.364 -7.057 1.00 0.00 O ATOM 753 CB MET A 52 2.241 2.639 -6.797 1.00 0.00 C ATOM 754 CG MET A 52 1.198 1.568 -7.077 1.00 0.00 C ATOM 755 SD MET A 52 0.733 1.489 -8.817 1.00 0.00 S ATOM 756 CE MET A 52 0.390 -0.260 -8.998 1.00 0.00 C ATOM 0 H MET A 52 2.887 1.063 -4.994 1.00 0.00 H new ATOM 0 HA MET A 52 3.945 1.606 -7.590 1.00 0.00 H new ATOM 0 HB2 MET A 52 1.971 3.167 -5.882 1.00 0.00 H new ATOM 0 HB3 MET A 52 2.225 3.371 -7.604 1.00 0.00 H new ATOM 0 HG2 MET A 52 1.586 0.598 -6.764 1.00 0.00 H new ATOM 0 HG3 MET A 52 0.310 1.765 -6.476 1.00 0.00 H new ATOM 0 HE1 MET A 52 0.088 -0.467 -10.025 1.00 0.00 H new ATOM 0 HE2 MET A 52 1.286 -0.833 -8.760 1.00 0.00 H new ATOM 0 HE3 MET A 52 -0.414 -0.545 -8.319 1.00 0.00 H new ATOM 766 N ASP A 53 4.336 4.024 -5.355 1.00 0.00 N ATOM 767 CA ASP A 53 5.200 5.142 -4.986 1.00 0.00 C ATOM 768 C ASP A 53 5.662 5.018 -3.538 1.00 0.00 C ATOM 769 O ASP A 53 4.876 4.685 -2.653 1.00 0.00 O ATOM 770 CB ASP A 53 4.469 6.470 -5.189 1.00 0.00 C ATOM 771 CG ASP A 53 4.743 7.079 -6.550 1.00 0.00 C ATOM 772 OD1 ASP A 53 5.928 7.159 -6.937 1.00 0.00 O ATOM 773 OD2 ASP A 53 3.773 7.476 -7.229 1.00 0.00 O ATOM 0 H ASP A 53 3.503 3.923 -4.774 1.00 0.00 H new ATOM 0 HA ASP A 53 6.078 5.117 -5.632 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.397 6.312 -5.074 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.773 7.171 -4.412 1.00 0.00 H new ATOM 778 N GLN A 54 6.944 5.290 -3.303 1.00 0.00 N ATOM 779 CA GLN A 54 7.511 5.207 -1.960 1.00 0.00 C ATOM 780 C GLN A 54 6.777 6.147 -1.005 1.00 0.00 C ATOM 781 O GLN A 54 6.553 5.823 0.160 1.00 0.00 O ATOM 782 CB GLN A 54 9.003 5.547 -1.991 1.00 0.00 C ATOM 783 CG GLN A 54 9.876 4.513 -1.301 1.00 0.00 C ATOM 784 CD GLN A 54 11.032 5.137 -0.543 1.00 0.00 C ATOM 785 OE1 GLN A 54 11.702 6.040 -1.043 1.00 0.00 O ATOM 786 NE2 GLN A 54 11.270 4.657 0.673 1.00 0.00 N ATOM 0 H GLN A 54 7.609 5.569 -4.025 1.00 0.00 H new ATOM 0 HA GLN A 54 7.390 4.185 -1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 54 9.323 5.647 -3.028 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.156 6.516 -1.515 1.00 0.00 H new ATOM 0 HG2 GLN A 54 9.266 3.931 -0.611 1.00 0.00 H new ATOM 0 HG3 GLN A 54 10.267 3.819 -2.045 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.689 3.907 1.048 1.00 0.00 H new ATOM 0 HE22 GLN A 54 12.034 5.038 1.231 1.00 0.00 H new ATOM 795 N THR A 55 6.401 7.309 -1.515 1.00 0.00 N ATOM 796 CA THR A 55 5.679 8.299 -0.731 1.00 0.00 C ATOM 797 C THR A 55 4.253 7.831 -0.463 1.00 0.00 C ATOM 798 O THR A 55 3.720 8.017 0.631 1.00 0.00 O ATOM 799 CB THR A 55 5.664 9.649 -1.450 1.00 0.00 C ATOM 800 OG1 THR A 55 4.758 10.540 -0.825 1.00 0.00 O ATOM 801 CG2 THR A 55 5.275 9.549 -2.910 1.00 0.00 C ATOM 0 H THR A 55 6.586 7.592 -2.477 1.00 0.00 H new ATOM 0 HA THR A 55 6.193 8.419 0.223 1.00 0.00 H new ATOM 0 HB THR A 55 6.688 10.018 -1.389 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.764 11.398 -1.298 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.285 10.543 -3.358 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.985 8.908 -3.433 1.00 0.00 H new ATOM 0 HG23 THR A 55 4.275 9.124 -2.992 1.00 0.00 H new ATOM 809 N GLU A 56 3.636 7.225 -1.477 1.00 0.00 N ATOM 810 CA GLU A 56 2.267 6.734 -1.357 1.00 0.00 C ATOM 811 C GLU A 56 2.208 5.474 -0.501 1.00 0.00 C ATOM 812 O GLU A 56 1.330 5.339 0.344 1.00 0.00 O ATOM 813 CB GLU A 56 1.669 6.457 -2.739 1.00 0.00 C ATOM 814 CG GLU A 56 1.038 7.680 -3.385 1.00 0.00 C ATOM 815 CD GLU A 56 2.066 8.694 -3.843 1.00 0.00 C ATOM 816 OE1 GLU A 56 2.643 8.502 -4.934 1.00 0.00 O ATOM 817 OE2 GLU A 56 2.296 9.681 -3.113 1.00 0.00 O ATOM 0 H GLU A 56 4.063 7.063 -2.389 1.00 0.00 H new ATOM 0 HA GLU A 56 1.679 7.510 -0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.451 6.073 -3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.916 5.674 -2.650 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.438 7.366 -4.239 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.359 8.152 -2.675 1.00 0.00 H new ATOM 824 N VAL A 57 3.147 4.555 -0.712 1.00 0.00 N ATOM 825 CA VAL A 57 3.178 3.316 0.065 1.00 0.00 C ATOM 826 C VAL A 57 3.261 3.628 1.553 1.00 0.00 C ATOM 827 O VAL A 57 2.536 3.053 2.365 1.00 0.00 O ATOM 828 CB VAL A 57 4.388 2.427 -0.319 1.00 0.00 C ATOM 829 CG1 VAL A 57 5.640 3.265 -0.463 1.00 0.00 C ATOM 830 CG2 VAL A 57 4.601 1.323 0.713 1.00 0.00 C ATOM 0 H VAL A 57 3.889 4.641 -1.406 1.00 0.00 H new ATOM 0 HA VAL A 57 2.258 2.776 -0.159 1.00 0.00 H new ATOM 0 HB VAL A 57 4.172 1.959 -1.279 1.00 0.00 H new ATOM 0 HG11 VAL A 57 6.479 2.623 -0.733 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.490 4.012 -1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.855 3.764 0.482 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.456 0.712 0.422 1.00 0.00 H new ATOM 0 HG22 VAL A 57 4.790 1.769 1.689 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.710 0.698 0.766 1.00 0.00 H new ATOM 840 N LEU A 58 4.153 4.543 1.897 1.00 0.00 N ATOM 841 CA LEU A 58 4.345 4.942 3.277 1.00 0.00 C ATOM 842 C LEU A 58 3.088 5.615 3.821 1.00 0.00 C ATOM 843 O LEU A 58 2.637 5.316 4.924 1.00 0.00 O ATOM 844 CB LEU A 58 5.552 5.889 3.367 1.00 0.00 C ATOM 845 CG LEU A 58 5.505 6.924 4.494 1.00 0.00 C ATOM 846 CD1 LEU A 58 5.469 6.235 5.850 1.00 0.00 C ATOM 847 CD2 LEU A 58 6.698 7.863 4.404 1.00 0.00 C ATOM 0 H LEU A 58 4.758 5.025 1.232 1.00 0.00 H new ATOM 0 HA LEU A 58 4.538 4.058 3.884 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.453 5.288 3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.647 6.417 2.418 1.00 0.00 H new ATOM 0 HG LEU A 58 4.594 7.513 4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.436 6.986 6.639 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.583 5.603 5.913 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.362 5.622 5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.649 8.592 5.213 1.00 0.00 H new ATOM 0 HD22 LEU A 58 7.620 7.289 4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 58 6.681 8.382 3.446 1.00 0.00 H new ATOM 859 N HIS A 59 2.543 6.535 3.038 1.00 0.00 N ATOM 860 CA HIS A 59 1.350 7.279 3.423 1.00 0.00 C ATOM 861 C HIS A 59 0.075 6.430 3.414 1.00 0.00 C ATOM 862 O HIS A 59 -0.738 6.518 4.335 1.00 0.00 O ATOM 863 CB HIS A 59 1.169 8.482 2.496 1.00 0.00 C ATOM 864 CG HIS A 59 2.031 9.651 2.859 1.00 0.00 C ATOM 865 ND1 HIS A 59 3.290 9.519 3.405 1.00 0.00 N ATOM 866 CD2 HIS A 59 1.812 10.983 2.748 1.00 0.00 C ATOM 867 CE1 HIS A 59 3.808 10.714 3.617 1.00 0.00 C ATOM 868 NE2 HIS A 59 2.931 11.622 3.226 1.00 0.00 N ATOM 0 H HIS A 59 2.913 6.787 2.121 1.00 0.00 H new ATOM 0 HA HIS A 59 1.505 7.605 4.451 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.393 8.179 1.473 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.124 8.791 2.515 1.00 0.00 H new ATOM 0 HD2 HIS A 59 0.923 11.455 2.357 1.00 0.00 H new ATOM 0 HE1 HIS A 59 4.782 10.916 4.038 1.00 0.00 H new ATOM 0 HE2 HIS A 59 3.063 12.632 3.272 1.00 0.00 H new ATOM 876 N LEU A 60 -0.132 5.659 2.347 1.00 0.00 N ATOM 877 CA LEU A 60 -1.354 4.863 2.211 1.00 0.00 C ATOM 878 C LEU A 60 -1.525 3.812 3.304 1.00 0.00 C ATOM 879 O LEU A 60 -2.616 3.665 3.827 1.00 0.00 O ATOM 880 CB LEU A 60 -1.405 4.181 0.839 1.00 0.00 C ATOM 881 CG LEU A 60 -2.328 4.851 -0.180 1.00 0.00 C ATOM 882 CD1 LEU A 60 -3.751 4.937 0.358 1.00 0.00 C ATOM 883 CD2 LEU A 60 -1.806 6.235 -0.538 1.00 0.00 C ATOM 0 H LEU A 60 0.523 5.568 1.570 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.178 5.569 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.396 4.149 0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.727 3.148 0.975 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.343 4.242 -1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.391 5.417 -0.382 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.123 3.934 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.758 5.522 1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.474 6.699 -1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.762 6.851 0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.808 6.148 -0.967 1.00 0.00 H new ATOM 895 N LEU A 61 -0.469 3.086 3.651 1.00 0.00 N ATOM 896 CA LEU A 61 -0.574 2.052 4.686 1.00 0.00 C ATOM 897 C LEU A 61 -0.191 2.600 6.059 1.00 0.00 C ATOM 898 O LEU A 61 0.203 1.844 6.945 1.00 0.00 O ATOM 899 CB LEU A 61 0.300 0.848 4.331 1.00 0.00 C ATOM 900 CG LEU A 61 -0.318 -0.121 3.312 1.00 0.00 C ATOM 901 CD1 LEU A 61 -1.479 -0.907 3.904 1.00 0.00 C ATOM 902 CD2 LEU A 61 -0.775 0.637 2.086 1.00 0.00 C ATOM 0 H LEU A 61 0.459 3.188 3.241 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.614 1.730 4.731 1.00 0.00 H new ATOM 0 HB2 LEU A 61 1.249 1.210 3.937 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.524 0.298 5.245 1.00 0.00 H new ATOM 0 HG LEU A 61 0.454 -0.838 3.031 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.886 -1.580 3.149 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.128 -1.488 4.756 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.256 -0.217 4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.212 -0.059 1.370 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.521 1.378 2.373 1.00 0.00 H new ATOM 0 HD23 LEU A 61 0.078 1.139 1.630 1.00 0.00 H new ATOM 914 N GLU A 62 -0.310 3.918 6.238 1.00 0.00 N ATOM 915 CA GLU A 62 0.030 4.544 7.514 1.00 0.00 C ATOM 916 C GLU A 62 -0.883 5.728 7.834 1.00 0.00 C ATOM 917 O GLU A 62 -1.490 5.778 8.903 1.00 0.00 O ATOM 918 CB GLU A 62 1.486 5.015 7.511 1.00 0.00 C ATOM 919 CG GLU A 62 2.493 3.904 7.262 1.00 0.00 C ATOM 920 CD GLU A 62 2.747 3.060 8.495 1.00 0.00 C ATOM 921 OE1 GLU A 62 1.901 3.080 9.413 1.00 0.00 O ATOM 922 OE2 GLU A 62 3.795 2.381 8.544 1.00 0.00 O ATOM 0 H GLU A 62 -0.636 4.566 5.521 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.111 3.787 8.285 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.608 5.781 6.745 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.708 5.485 8.469 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.131 3.265 6.457 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.433 4.340 6.925 1.00 0.00 H new ATOM 929 N SER A 63 -0.961 6.693 6.917 1.00 0.00 N ATOM 930 CA SER A 63 -1.784 7.880 7.132 1.00 0.00 C ATOM 931 C SER A 63 -3.208 7.683 6.619 1.00 0.00 C ATOM 932 O SER A 63 -3.435 6.959 5.651 1.00 0.00 O ATOM 933 CB SER A 63 -1.150 9.090 6.445 1.00 0.00 C ATOM 934 OG SER A 63 0.257 9.096 6.618 1.00 0.00 O ATOM 0 H SER A 63 -0.467 6.675 6.025 1.00 0.00 H new ATOM 0 HA SER A 63 -1.836 8.054 8.207 1.00 0.00 H new ATOM 0 HB2 SER A 63 -1.389 9.075 5.382 1.00 0.00 H new ATOM 0 HB3 SER A 63 -1.574 10.007 6.854 1.00 0.00 H new ATOM 0 HG SER A 63 0.639 9.879 6.168 1.00 0.00 H new ATOM 940 N PRO A 64 -4.190 8.340 7.266 1.00 0.00 N ATOM 941 CA PRO A 64 -5.598 8.247 6.873 1.00 0.00 C ATOM 942 C PRO A 64 -5.901 9.087 5.637 1.00 0.00 C ATOM 943 O PRO A 64 -6.647 8.668 4.752 1.00 0.00 O ATOM 944 CB PRO A 64 -6.334 8.801 8.091 1.00 0.00 C ATOM 945 CG PRO A 64 -5.380 9.776 8.690 1.00 0.00 C ATOM 946 CD PRO A 64 -4.001 9.231 8.428 1.00 0.00 C ATOM 0 HA PRO A 64 -5.890 7.231 6.608 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -7.268 9.284 7.805 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -6.588 8.009 8.796 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -5.500 10.763 8.243 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -5.558 9.887 9.760 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -3.291 10.028 8.210 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.615 8.688 9.290 1.00 0.00 H new ATOM 954 N ASP A 65 -5.309 10.276 5.583 1.00 0.00 N ATOM 955 CA ASP A 65 -5.503 11.179 4.456 1.00 0.00 C ATOM 956 C ASP A 65 -4.962 10.561 3.169 1.00 0.00 C ATOM 957 O ASP A 65 -5.376 10.924 2.068 1.00 0.00 O ATOM 958 CB ASP A 65 -4.811 12.517 4.738 1.00 0.00 C ATOM 959 CG ASP A 65 -3.338 12.518 4.361 1.00 0.00 C ATOM 960 OD1 ASP A 65 -3.027 12.793 3.184 1.00 0.00 O ATOM 961 OD2 ASP A 65 -2.499 12.245 5.245 1.00 0.00 O ATOM 0 H ASP A 65 -4.690 10.636 6.309 1.00 0.00 H new ATOM 0 HA ASP A 65 -6.571 11.351 4.326 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -5.322 13.307 4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -4.909 12.754 5.797 1.00 0.00 H new ATOM 966 N ALA A 66 -4.031 9.628 3.326 1.00 0.00 N ATOM 967 CA ALA A 66 -3.418 8.954 2.190 1.00 0.00 C ATOM 968 C ALA A 66 -4.446 8.143 1.406 1.00 0.00 C ATOM 969 O ALA A 66 -4.421 8.112 0.176 1.00 0.00 O ATOM 970 CB ALA A 66 -2.294 8.052 2.669 1.00 0.00 C ATOM 0 H ALA A 66 -3.683 9.320 4.234 1.00 0.00 H new ATOM 0 HA ALA A 66 -3.011 9.714 1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.840 7.551 1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.540 8.650 3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.694 7.306 3.356 1.00 0.00 H new ATOM 976 N LEU A 67 -5.344 7.485 2.131 1.00 0.00 N ATOM 977 CA LEU A 67 -6.381 6.664 1.518 1.00 0.00 C ATOM 978 C LEU A 67 -7.272 7.484 0.586 1.00 0.00 C ATOM 979 O LEU A 67 -7.571 7.064 -0.529 1.00 0.00 O ATOM 980 CB LEU A 67 -7.232 6.019 2.614 1.00 0.00 C ATOM 981 CG LEU A 67 -6.500 4.989 3.478 1.00 0.00 C ATOM 982 CD1 LEU A 67 -5.712 5.676 4.581 1.00 0.00 C ATOM 983 CD2 LEU A 67 -7.484 3.989 4.072 1.00 0.00 C ATOM 0 H LEU A 67 -5.374 7.505 3.150 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.895 5.893 0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -7.620 6.805 3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -8.092 5.536 2.149 1.00 0.00 H new ATOM 0 HG LEU A 67 -5.800 4.448 2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -5.199 4.926 5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -4.978 6.350 4.138 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -6.393 6.246 5.213 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -6.944 3.266 4.683 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -8.210 4.516 4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -8.004 3.468 3.268 1.00 0.00 H new ATOM 995 N LYS A 68 -7.691 8.650 1.055 1.00 0.00 N ATOM 996 CA LYS A 68 -8.558 9.534 0.279 1.00 0.00 C ATOM 997 C LYS A 68 -7.961 9.880 -1.085 1.00 0.00 C ATOM 998 O LYS A 68 -8.685 10.056 -2.065 1.00 0.00 O ATOM 999 CB LYS A 68 -8.830 10.815 1.060 1.00 0.00 C ATOM 1000 CG LYS A 68 -9.619 10.593 2.341 1.00 0.00 C ATOM 1001 CD LYS A 68 -11.111 10.492 2.065 1.00 0.00 C ATOM 1002 CE LYS A 68 -11.728 11.859 1.826 1.00 0.00 C ATOM 1003 NZ LYS A 68 -11.921 12.135 0.375 1.00 0.00 N ATOM 0 H LYS A 68 -7.444 9.011 1.976 1.00 0.00 H new ATOM 0 HA LYS A 68 -9.491 8.999 0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -7.880 11.289 1.306 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -9.377 11.510 0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -9.275 9.680 2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -9.430 11.414 3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -11.279 9.859 1.194 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -11.606 10.011 2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -12.689 11.918 2.338 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -11.088 12.627 2.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -11.508 13.060 0.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -11.452 11.394 -0.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -12.938 12.144 0.156 1.00 0.00 H new ATOM 1017 N ALA A 69 -6.645 10.019 -1.129 1.00 0.00 N ATOM 1018 CA ALA A 69 -5.943 10.393 -2.354 1.00 0.00 C ATOM 1019 C ALA A 69 -5.999 9.335 -3.453 1.00 0.00 C ATOM 1020 O ALA A 69 -6.344 9.632 -4.597 1.00 0.00 O ATOM 1021 CB ALA A 69 -4.494 10.619 -2.011 1.00 0.00 C ATOM 0 H ALA A 69 -6.034 9.878 -0.324 1.00 0.00 H new ATOM 0 HA ALA A 69 -6.439 11.284 -2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -3.947 10.900 -2.911 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -4.415 11.418 -1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -4.070 9.703 -1.600 1.00 0.00 H new ATOM 1027 N LYS A 70 -5.620 8.110 -3.110 1.00 0.00 N ATOM 1028 CA LYS A 70 -5.587 7.024 -4.082 1.00 0.00 C ATOM 1029 C LYS A 70 -6.968 6.454 -4.339 1.00 0.00 C ATOM 1030 O LYS A 70 -7.267 6.003 -5.442 1.00 0.00 O ATOM 1031 CB LYS A 70 -4.647 5.920 -3.604 1.00 0.00 C ATOM 1032 CG LYS A 70 -3.279 6.431 -3.188 1.00 0.00 C ATOM 1033 CD LYS A 70 -2.506 6.987 -4.374 1.00 0.00 C ATOM 1034 CE LYS A 70 -2.727 8.483 -4.537 1.00 0.00 C ATOM 1035 NZ LYS A 70 -1.964 9.269 -3.528 1.00 0.00 N ATOM 0 H LYS A 70 -5.332 7.844 -2.168 1.00 0.00 H new ATOM 0 HA LYS A 70 -5.218 7.435 -5.022 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -5.105 5.403 -2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.526 5.186 -4.401 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -3.394 7.207 -2.432 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -2.711 5.621 -2.730 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.443 6.788 -4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.815 6.472 -5.284 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.425 8.788 -5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.790 8.706 -4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.304 10.252 -3.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.102 8.851 -2.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -0.952 9.253 -3.768 1.00 0.00 H new ATOM 1049 N VAL A 71 -7.801 6.463 -3.316 1.00 0.00 N ATOM 1050 CA VAL A 71 -9.149 5.922 -3.449 1.00 0.00 C ATOM 1051 C VAL A 71 -9.956 6.673 -4.502 1.00 0.00 C ATOM 1052 O VAL A 71 -10.576 6.061 -5.369 1.00 0.00 O ATOM 1053 CB VAL A 71 -9.924 5.938 -2.118 1.00 0.00 C ATOM 1054 CG1 VAL A 71 -9.251 5.036 -1.094 1.00 0.00 C ATOM 1055 CG2 VAL A 71 -10.058 7.355 -1.590 1.00 0.00 C ATOM 0 H VAL A 71 -7.577 6.833 -2.392 1.00 0.00 H new ATOM 0 HA VAL A 71 -9.021 4.886 -3.763 1.00 0.00 H new ATOM 0 HB VAL A 71 -10.927 5.552 -2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -9.814 5.061 -0.161 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -9.222 4.014 -1.473 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -8.234 5.385 -0.914 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.609 7.342 -0.649 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -9.067 7.777 -1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -10.595 7.965 -2.317 1.00 0.00 H new ATOM 1065 N ALA A 72 -9.952 7.999 -4.432 1.00 0.00 N ATOM 1066 CA ALA A 72 -10.700 8.803 -5.391 1.00 0.00 C ATOM 1067 C ALA A 72 -10.269 8.500 -6.823 1.00 0.00 C ATOM 1068 O ALA A 72 -11.106 8.306 -7.705 1.00 0.00 O ATOM 1069 CB ALA A 72 -10.522 10.284 -5.087 1.00 0.00 C ATOM 0 H ALA A 72 -9.445 8.536 -3.729 1.00 0.00 H new ATOM 0 HA ALA A 72 -11.755 8.545 -5.297 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -11.085 10.874 -5.810 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -10.888 10.496 -4.082 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -9.465 10.544 -5.151 1.00 0.00 H new ATOM 1075 N GLU A 73 -8.961 8.460 -7.048 1.00 0.00 N ATOM 1076 CA GLU A 73 -8.421 8.178 -8.373 1.00 0.00 C ATOM 1077 C GLU A 73 -8.571 6.703 -8.745 1.00 0.00 C ATOM 1078 O GLU A 73 -9.039 6.369 -9.834 1.00 0.00 O ATOM 1079 CB GLU A 73 -6.947 8.582 -8.438 1.00 0.00 C ATOM 1080 CG GLU A 73 -6.722 10.081 -8.334 1.00 0.00 C ATOM 1081 CD GLU A 73 -5.279 10.474 -8.583 1.00 0.00 C ATOM 1082 OE1 GLU A 73 -4.675 9.937 -9.536 1.00 0.00 O ATOM 1083 OE2 GLU A 73 -4.753 11.316 -7.826 1.00 0.00 O ATOM 0 H GLU A 73 -8.254 8.619 -6.330 1.00 0.00 H new ATOM 0 HA GLU A 73 -8.993 8.764 -9.092 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -6.407 8.085 -7.632 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -6.522 8.223 -9.375 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -7.363 10.591 -9.053 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -7.021 10.421 -7.343 1.00 0.00 H new ATOM 1090 N ALA A 74 -8.141 5.827 -7.842 1.00 0.00 N ATOM 1091 CA ALA A 74 -8.191 4.385 -8.072 1.00 0.00 C ATOM 1092 C ALA A 74 -9.617 3.835 -8.103 1.00 0.00 C ATOM 1093 O ALA A 74 -9.991 3.132 -9.040 1.00 0.00 O ATOM 1094 CB ALA A 74 -7.370 3.661 -7.015 1.00 0.00 C ATOM 0 H ALA A 74 -7.751 6.092 -6.938 1.00 0.00 H new ATOM 0 HA ALA A 74 -7.765 4.205 -9.059 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -7.413 2.587 -7.194 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -6.334 3.996 -7.066 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -7.774 3.881 -6.027 1.00 0.00 H new ATOM 1100 N MET A 75 -10.406 4.134 -7.073 1.00 0.00 N ATOM 1101 CA MET A 75 -11.773 3.638 -7.000 1.00 0.00 C ATOM 1102 C MET A 75 -12.592 4.080 -8.207 1.00 0.00 C ATOM 1103 O MET A 75 -13.391 3.309 -8.739 1.00 0.00 O ATOM 1104 CB MET A 75 -12.440 4.115 -5.711 1.00 0.00 C ATOM 1105 CG MET A 75 -11.698 3.699 -4.450 1.00 0.00 C ATOM 1106 SD MET A 75 -12.749 2.818 -3.278 1.00 0.00 S ATOM 1107 CE MET A 75 -14.056 4.018 -3.028 1.00 0.00 C ATOM 0 H MET A 75 -10.122 4.714 -6.283 1.00 0.00 H new ATOM 0 HA MET A 75 -11.732 2.549 -7.002 1.00 0.00 H new ATOM 0 HB2 MET A 75 -12.519 5.202 -5.734 1.00 0.00 H new ATOM 0 HB3 MET A 75 -13.456 3.722 -5.671 1.00 0.00 H new ATOM 0 HG2 MET A 75 -10.855 3.064 -4.723 1.00 0.00 H new ATOM 0 HG3 MET A 75 -11.287 4.585 -3.967 1.00 0.00 H new ATOM 0 HE1 MET A 75 -14.497 3.875 -2.042 1.00 0.00 H new ATOM 0 HE2 MET A 75 -13.644 5.025 -3.099 1.00 0.00 H new ATOM 0 HE3 MET A 75 -14.823 3.885 -3.791 1.00 0.00 H new