USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 343 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 52 ASN : amide:sc= 0.00035 K(o=-2.7,f=-4) USER MOD Set 1.2: A 56 ASN : amide:sc= -2.71 K(o=-2.7,f=-5.7!) USER MOD Single : A 13 GLN : amide:sc= -0.126 X(o=-0.13,f=-0.034) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.685 K(o=-0.68,f=-3.7!) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.933 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 90:sc= 1.19 USER MOD Single : A 25 HIS : no HD1:sc= -0.0993 X(o=-0.099,f=-0.02) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc=-0.00387 X(o=-0.0039,f=0.071) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 147:sc= -0.389 (180deg=-1.63!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0411) USER MOD Single : A 43 CYS SG : rot 180:sc= -4.12! USER MOD Single : A 46 THR OG1 : rot 46:sc= 0.00713 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.214 K(o=-0.21,f=-1.6!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N GLN A 13 6.879 -1.661 -3.915 1.00 15.00 N ATOM 187 CA GLN A 13 5.871 -2.103 -2.954 1.00 15.00 C ATOM 188 C GLN A 13 4.475 -1.587 -3.307 1.00 15.00 C ATOM 189 O GLN A 13 3.485 -2.291 -3.111 1.00 15.00 O ATOM 190 CB GLN A 13 6.264 -1.671 -1.546 1.00 15.00 C ATOM 191 CG GLN A 13 6.184 -0.185 -1.351 1.00 15.00 C ATOM 192 CD GLN A 13 7.528 0.497 -1.509 1.00 15.00 C ATOM 193 OE1 GLN A 13 8.224 0.758 -0.528 1.00 15.00 O ATOM 194 NE2 GLN A 13 7.897 0.790 -2.750 1.00 15.00 N ATOM 0 HA GLN A 13 5.830 -3.191 -2.996 1.00 15.00 H new ATOM 0 HB2 GLN A 13 5.612 -2.163 -0.824 1.00 15.00 H new ATOM 0 HB3 GLN A 13 7.280 -2.006 -1.338 1.00 15.00 H new ATOM 0 HG2 GLN A 13 5.481 0.235 -2.071 1.00 15.00 H new ATOM 0 HG3 GLN A 13 5.788 0.027 -0.358 1.00 15.00 H new ATOM 0 HE21 GLN A 13 7.287 0.554 -3.533 1.00 15.00 H new ATOM 0 HE22 GLN A 13 8.791 1.251 -2.921 1.00 15.00 H new ATOM 203 N ALA A 14 4.395 -0.373 -3.844 1.00 15.00 N ATOM 204 CA ALA A 14 3.110 0.195 -4.235 1.00 15.00 C ATOM 205 C ALA A 14 2.713 -0.342 -5.599 1.00 15.00 C ATOM 206 O ALA A 14 1.615 -0.858 -5.790 1.00 15.00 O ATOM 207 CB ALA A 14 3.175 1.714 -4.255 1.00 15.00 C ATOM 0 H ALA A 14 5.198 0.232 -4.017 1.00 15.00 H new ATOM 0 HA ALA A 14 2.356 -0.096 -3.503 1.00 15.00 H new ATOM 0 HB1 ALA A 14 2.205 2.116 -4.549 1.00 15.00 H new ATOM 0 HB2 ALA A 14 3.433 2.080 -3.261 1.00 15.00 H new ATOM 0 HB3 ALA A 14 3.933 2.036 -4.969 1.00 15.00 H new ATOM 213 N THR A 15 3.642 -0.251 -6.537 1.00 15.00 N ATOM 214 CA THR A 15 3.436 -0.759 -7.885 1.00 15.00 C ATOM 215 C THR A 15 2.924 -2.187 -7.811 1.00 15.00 C ATOM 216 O THR A 15 2.068 -2.606 -8.587 1.00 15.00 O ATOM 217 CB THR A 15 4.770 -0.703 -8.631 1.00 15.00 C ATOM 218 OG1 THR A 15 4.658 0.051 -9.825 1.00 15.00 O ATOM 219 CG2 THR A 15 5.346 -2.058 -8.991 1.00 15.00 C ATOM 0 H THR A 15 4.557 0.175 -6.387 1.00 15.00 H new ATOM 0 HA THR A 15 2.699 -0.155 -8.415 1.00 15.00 H new ATOM 0 HB THR A 15 5.451 -0.228 -7.925 1.00 15.00 H new ATOM 0 HG1 THR A 15 5.525 0.072 -10.281 1.00 15.00 H new ATOM 0 HG21 THR A 15 6.291 -1.923 -9.517 1.00 15.00 H new ATOM 0 HG22 THR A 15 5.516 -2.634 -8.082 1.00 15.00 H new ATOM 0 HG23 THR A 15 4.646 -2.592 -9.634 1.00 15.00 H new ATOM 227 N GLU A 16 3.456 -2.910 -6.838 1.00 15.00 N ATOM 228 CA GLU A 16 3.061 -4.293 -6.604 1.00 15.00 C ATOM 229 C GLU A 16 1.653 -4.307 -6.043 1.00 15.00 C ATOM 230 O GLU A 16 0.826 -5.147 -6.395 1.00 15.00 O ATOM 231 CB GLU A 16 4.028 -4.974 -5.633 1.00 15.00 C ATOM 232 CG GLU A 16 5.320 -5.432 -6.288 1.00 15.00 C ATOM 233 CD GLU A 16 5.376 -6.934 -6.480 1.00 15.00 C ATOM 234 OE1 GLU A 16 4.318 -7.537 -6.761 1.00 15.00 O ATOM 235 OE2 GLU A 16 6.477 -7.510 -6.347 1.00 15.00 O ATOM 0 H GLU A 16 4.166 -2.561 -6.194 1.00 15.00 H new ATOM 0 HA GLU A 16 3.090 -4.844 -7.544 1.00 15.00 H new ATOM 0 HB2 GLU A 16 4.265 -4.283 -4.824 1.00 15.00 H new ATOM 0 HB3 GLU A 16 3.533 -5.834 -5.183 1.00 15.00 H new ATOM 0 HG2 GLU A 16 5.426 -4.942 -7.256 1.00 15.00 H new ATOM 0 HG3 GLU A 16 6.165 -5.116 -5.676 1.00 15.00 H new ATOM 242 N ILE A 17 1.388 -3.325 -5.195 1.00 15.00 N ATOM 243 CA ILE A 17 0.085 -3.146 -4.591 1.00 15.00 C ATOM 244 C ILE A 17 -0.926 -2.838 -5.688 1.00 15.00 C ATOM 245 O ILE A 17 -2.065 -3.306 -5.667 1.00 15.00 O ATOM 246 CB ILE A 17 0.138 -1.974 -3.581 1.00 15.00 C ATOM 247 CG1 ILE A 17 0.576 -2.434 -2.178 1.00 15.00 C ATOM 248 CG2 ILE A 17 -1.201 -1.250 -3.506 1.00 15.00 C ATOM 249 CD1 ILE A 17 0.552 -3.931 -1.963 1.00 15.00 C ATOM 0 H ILE A 17 2.076 -2.629 -4.908 1.00 15.00 H new ATOM 0 HA ILE A 17 -0.209 -4.054 -4.064 1.00 15.00 H new ATOM 0 HB ILE A 17 0.891 -1.278 -3.950 1.00 15.00 H new ATOM 0 HG12 ILE A 17 1.587 -2.071 -1.991 1.00 15.00 H new ATOM 0 HG13 ILE A 17 -0.073 -1.965 -1.439 1.00 15.00 H new ATOM 0 HG21 ILE A 17 -1.133 -0.432 -2.789 1.00 15.00 H new ATOM 0 HG22 ILE A 17 -1.454 -0.851 -4.488 1.00 15.00 H new ATOM 0 HG23 ILE A 17 -1.975 -1.948 -3.187 1.00 15.00 H new ATOM 0 HD11 ILE A 17 0.876 -4.158 -0.947 1.00 15.00 H new ATOM 0 HD12 ILE A 17 -0.461 -4.304 -2.113 1.00 15.00 H new ATOM 0 HD13 ILE A 17 1.224 -4.412 -2.674 1.00 15.00 H new ATOM 261 N LEU A 18 -0.474 -2.044 -6.650 1.00 15.00 N ATOM 262 CA LEU A 18 -1.286 -1.645 -7.785 1.00 15.00 C ATOM 263 C LEU A 18 -1.435 -2.800 -8.761 1.00 15.00 C ATOM 264 O LEU A 18 -2.524 -3.067 -9.265 1.00 15.00 O ATOM 265 CB LEU A 18 -0.620 -0.469 -8.486 1.00 15.00 C ATOM 266 CG LEU A 18 -0.353 0.748 -7.597 1.00 15.00 C ATOM 267 CD1 LEU A 18 0.439 1.803 -8.352 1.00 15.00 C ATOM 268 CD2 LEU A 18 -1.663 1.323 -7.084 1.00 15.00 C ATOM 0 H LEU A 18 0.470 -1.659 -6.662 1.00 15.00 H new ATOM 0 HA LEU A 18 -2.276 -1.356 -7.432 1.00 15.00 H new ATOM 0 HB2 LEU A 18 0.327 -0.806 -8.908 1.00 15.00 H new ATOM 0 HB3 LEU A 18 -1.249 -0.159 -9.321 1.00 15.00 H new ATOM 0 HG LEU A 18 0.242 0.428 -6.742 1.00 15.00 H new ATOM 0 HD11 LEU A 18 0.617 2.659 -7.701 1.00 15.00 H new ATOM 0 HD12 LEU A 18 1.394 1.383 -8.670 1.00 15.00 H new ATOM 0 HD13 LEU A 18 -0.125 2.124 -9.228 1.00 15.00 H new ATOM 0 HD21 LEU A 18 -1.458 2.188 -6.453 1.00 15.00 H new ATOM 0 HD22 LEU A 18 -2.282 1.628 -7.928 1.00 15.00 H new ATOM 0 HD23 LEU A 18 -2.190 0.566 -6.503 1.00 15.00 H new ATOM 280 N ASN A 19 -0.326 -3.488 -9.017 1.00 15.00 N ATOM 281 CA ASN A 19 -0.331 -4.625 -9.925 1.00 15.00 C ATOM 282 C ASN A 19 -1.205 -5.729 -9.356 1.00 15.00 C ATOM 283 O ASN A 19 -2.031 -6.312 -10.058 1.00 15.00 O ATOM 284 CB ASN A 19 1.092 -5.141 -10.154 1.00 15.00 C ATOM 285 CG ASN A 19 1.438 -5.249 -11.627 1.00 15.00 C ATOM 286 OD1 ASN A 19 0.713 -4.749 -12.487 1.00 15.00 O ATOM 287 ND2 ASN A 19 2.554 -5.905 -11.926 1.00 15.00 N ATOM 0 H ASN A 19 0.584 -3.277 -8.608 1.00 15.00 H new ATOM 0 HA ASN A 19 -0.735 -4.305 -10.885 1.00 15.00 H new ATOM 0 HB2 ASN A 19 1.801 -4.473 -9.665 1.00 15.00 H new ATOM 0 HB3 ASN A 19 1.201 -6.119 -9.685 1.00 15.00 H new ATOM 0 HD21 ASN A 19 2.839 -6.010 -12.900 1.00 15.00 H new ATOM 0 HD22 ASN A 19 3.126 -6.304 -11.182 1.00 15.00 H new ATOM 294 N GLU A 20 -1.026 -5.994 -8.068 1.00 15.00 N ATOM 295 CA GLU A 20 -1.808 -7.010 -7.386 1.00 15.00 C ATOM 296 C GLU A 20 -3.252 -6.548 -7.242 1.00 15.00 C ATOM 297 O GLU A 20 -4.174 -7.363 -7.216 1.00 15.00 O ATOM 298 CB GLU A 20 -1.215 -7.310 -6.009 1.00 15.00 C ATOM 299 CG GLU A 20 -0.095 -8.337 -6.039 1.00 15.00 C ATOM 300 CD GLU A 20 -0.611 -9.760 -6.117 1.00 15.00 C ATOM 301 OE1 GLU A 20 -1.459 -10.038 -6.992 1.00 15.00 O ATOM 302 OE2 GLU A 20 -0.168 -10.597 -5.303 1.00 15.00 O ATOM 0 H GLU A 20 -0.345 -5.518 -7.477 1.00 15.00 H new ATOM 0 HA GLU A 20 -1.783 -7.923 -7.981 1.00 15.00 H new ATOM 0 HB2 GLU A 20 -0.836 -6.384 -5.576 1.00 15.00 H new ATOM 0 HB3 GLU A 20 -2.007 -7.668 -5.352 1.00 15.00 H new ATOM 0 HG2 GLU A 20 0.550 -8.141 -6.896 1.00 15.00 H new ATOM 0 HG3 GLU A 20 0.519 -8.226 -5.145 1.00 15.00 H new ATOM 309 N TYR A 21 -3.446 -5.231 -7.157 1.00 15.00 N ATOM 310 CA TYR A 21 -4.788 -4.677 -7.024 1.00 15.00 C ATOM 311 C TYR A 21 -5.484 -4.618 -8.378 1.00 15.00 C ATOM 312 O TYR A 21 -6.696 -4.806 -8.474 1.00 15.00 O ATOM 313 CB TYR A 21 -4.740 -3.281 -6.406 1.00 15.00 C ATOM 314 CG TYR A 21 -6.099 -2.622 -6.313 1.00 15.00 C ATOM 315 CD1 TYR A 21 -7.086 -3.140 -5.484 1.00 15.00 C ATOM 316 CD2 TYR A 21 -6.399 -1.493 -7.063 1.00 15.00 C ATOM 317 CE1 TYR A 21 -8.332 -2.549 -5.403 1.00 15.00 C ATOM 318 CE2 TYR A 21 -7.642 -0.894 -6.987 1.00 15.00 C ATOM 319 CZ TYR A 21 -8.605 -1.426 -6.155 1.00 15.00 C ATOM 320 OH TYR A 21 -9.845 -0.835 -6.077 1.00 15.00 O ATOM 0 H TYR A 21 -2.698 -4.538 -7.178 1.00 15.00 H new ATOM 0 HA TYR A 21 -5.356 -5.334 -6.364 1.00 15.00 H new ATOM 0 HB2 TYR A 21 -4.307 -3.347 -5.408 1.00 15.00 H new ATOM 0 HB3 TYR A 21 -4.078 -2.651 -7.000 1.00 15.00 H new ATOM 0 HD1 TYR A 21 -6.876 -4.019 -4.893 1.00 15.00 H new ATOM 0 HD2 TYR A 21 -5.648 -1.076 -7.717 1.00 15.00 H new ATOM 0 HE1 TYR A 21 -9.089 -2.965 -4.754 1.00 15.00 H new ATOM 0 HE2 TYR A 21 -7.858 -0.015 -7.576 1.00 15.00 H new ATOM 0 HH TYR A 21 -10.222 -0.982 -5.184 1.00 15.00 H new ATOM 330 N PHE A 22 -4.707 -4.349 -9.419 1.00 15.00 N ATOM 331 CA PHE A 22 -5.238 -4.253 -10.771 1.00 15.00 C ATOM 332 C PHE A 22 -5.577 -5.635 -11.324 1.00 15.00 C ATOM 333 O PHE A 22 -6.711 -5.892 -11.729 1.00 15.00 O ATOM 334 CB PHE A 22 -4.224 -3.549 -11.677 1.00 15.00 C ATOM 335 CG PHE A 22 -4.526 -3.677 -13.143 1.00 15.00 C ATOM 336 CD1 PHE A 22 -5.754 -3.284 -13.647 1.00 15.00 C ATOM 337 CD2 PHE A 22 -3.581 -4.197 -14.014 1.00 15.00 C ATOM 338 CE1 PHE A 22 -6.035 -3.406 -14.995 1.00 15.00 C ATOM 339 CE2 PHE A 22 -3.856 -4.320 -15.361 1.00 15.00 C ATOM 340 CZ PHE A 22 -5.085 -3.925 -15.852 1.00 15.00 C ATOM 0 H PHE A 22 -3.701 -4.193 -9.351 1.00 15.00 H new ATOM 0 HA PHE A 22 -6.158 -3.669 -10.742 1.00 15.00 H new ATOM 0 HB2 PHE A 22 -4.189 -2.492 -11.414 1.00 15.00 H new ATOM 0 HB3 PHE A 22 -3.233 -3.958 -11.483 1.00 15.00 H new ATOM 0 HD1 PHE A 22 -6.500 -2.878 -12.980 1.00 15.00 H new ATOM 0 HD2 PHE A 22 -2.619 -4.509 -13.634 1.00 15.00 H new ATOM 0 HE1 PHE A 22 -6.996 -3.096 -15.377 1.00 15.00 H new ATOM 0 HE2 PHE A 22 -3.111 -4.725 -16.030 1.00 15.00 H new ATOM 0 HZ PHE A 22 -5.303 -4.022 -16.905 1.00 15.00 H new ATOM 350 N TYR A 23 -4.586 -6.519 -11.339 1.00 15.00 N ATOM 351 CA TYR A 23 -4.775 -7.874 -11.843 1.00 15.00 C ATOM 352 C TYR A 23 -5.908 -8.577 -11.103 1.00 15.00 C ATOM 353 O TYR A 23 -6.920 -8.934 -11.701 1.00 15.00 O ATOM 354 CB TYR A 23 -3.481 -8.676 -11.701 1.00 15.00 C ATOM 355 CG TYR A 23 -2.524 -8.490 -12.855 1.00 15.00 C ATOM 356 CD1 TYR A 23 -2.251 -7.224 -13.358 1.00 15.00 C ATOM 357 CD2 TYR A 23 -1.891 -9.579 -13.442 1.00 15.00 C ATOM 358 CE1 TYR A 23 -1.377 -7.048 -14.413 1.00 15.00 C ATOM 359 CE2 TYR A 23 -1.014 -9.411 -14.497 1.00 15.00 C ATOM 360 CZ TYR A 23 -0.761 -8.144 -14.979 1.00 15.00 C ATOM 361 OH TYR A 23 0.112 -7.973 -16.028 1.00 15.00 O ATOM 0 H TYR A 23 -3.642 -6.321 -11.007 1.00 15.00 H new ATOM 0 HA TYR A 23 -5.041 -7.810 -12.898 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.983 -8.385 -10.776 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.727 -9.734 -11.611 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.730 -6.363 -12.917 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -2.088 -10.573 -13.068 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.177 -6.057 -14.793 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -0.529 -10.268 -14.942 1.00 15.00 H new ATOM 0 HH TYR A 23 0.460 -8.845 -16.310 1.00 15.00 H new ATOM 371 N SER A 24 -5.738 -8.749 -9.791 1.00 15.00 N ATOM 372 CA SER A 24 -6.748 -9.371 -8.938 1.00 15.00 C ATOM 373 C SER A 24 -8.134 -8.929 -9.365 1.00 15.00 C ATOM 374 O SER A 24 -9.109 -9.676 -9.298 1.00 15.00 O ATOM 375 CB SER A 24 -6.510 -9.003 -7.472 1.00 15.00 C ATOM 376 OG SER A 24 -5.333 -9.618 -6.976 1.00 15.00 O ATOM 0 H SER A 24 -4.897 -8.461 -9.292 1.00 15.00 H new ATOM 0 HA SER A 24 -6.672 -10.453 -9.043 1.00 15.00 H new ATOM 0 HB2 SER A 24 -6.427 -7.921 -7.374 1.00 15.00 H new ATOM 0 HB3 SER A 24 -7.366 -9.313 -6.873 1.00 15.00 H new ATOM 0 HG SER A 24 -4.566 -9.028 -7.130 1.00 15.00 H new ATOM 382 N HIS A 25 -8.184 -7.673 -9.770 1.00 15.00 N ATOM 383 CA HIS A 25 -9.400 -7.024 -10.188 1.00 15.00 C ATOM 384 C HIS A 25 -9.369 -6.697 -11.676 1.00 15.00 C ATOM 385 O HIS A 25 -9.852 -5.649 -12.104 1.00 15.00 O ATOM 386 CB HIS A 25 -9.536 -5.751 -9.378 1.00 15.00 C ATOM 387 CG HIS A 25 -9.894 -5.999 -7.949 1.00 15.00 C ATOM 388 ND1 HIS A 25 -11.023 -6.687 -7.567 1.00 15.00 N ATOM 389 CD2 HIS A 25 -9.249 -5.670 -6.805 1.00 15.00 C ATOM 390 CE1 HIS A 25 -11.059 -6.772 -6.251 1.00 15.00 C ATOM 391 NE2 HIS A 25 -9.995 -6.162 -5.764 1.00 15.00 N ATOM 0 H HIS A 25 -7.363 -7.070 -9.816 1.00 15.00 H new ATOM 0 HA HIS A 25 -10.249 -7.686 -10.022 1.00 15.00 H new ATOM 0 HB2 HIS A 25 -8.597 -5.199 -9.420 1.00 15.00 H new ATOM 0 HB3 HIS A 25 -10.298 -5.118 -9.832 1.00 15.00 H new ATOM 0 HD2 HIS A 25 -8.321 -5.123 -6.727 1.00 15.00 H new ATOM 0 HE1 HIS A 25 -11.829 -7.258 -5.671 1.00 15.00 H new ATOM 0 HE2 HIS A 25 -9.765 -6.071 -4.775 1.00 15.00 H new ATOM 400 N LEU A 26 -8.792 -7.598 -12.454 1.00 15.00 N ATOM 401 CA LEU A 26 -8.683 -7.414 -13.892 1.00 15.00 C ATOM 402 C LEU A 26 -10.062 -7.434 -14.546 1.00 15.00 C ATOM 403 O LEU A 26 -10.299 -6.740 -15.534 1.00 15.00 O ATOM 404 CB LEU A 26 -7.777 -8.497 -14.479 1.00 15.00 C ATOM 405 CG LEU A 26 -7.987 -8.812 -15.958 1.00 15.00 C ATOM 406 CD1 LEU A 26 -7.781 -7.566 -16.805 1.00 15.00 C ATOM 407 CD2 LEU A 26 -7.042 -9.919 -16.390 1.00 15.00 C ATOM 0 H LEU A 26 -8.389 -8.470 -12.111 1.00 15.00 H new ATOM 0 HA LEU A 26 -8.239 -6.439 -14.095 1.00 15.00 H new ATOM 0 HB2 LEU A 26 -6.740 -8.193 -14.336 1.00 15.00 H new ATOM 0 HB3 LEU A 26 -7.922 -9.414 -13.908 1.00 15.00 H new ATOM 0 HG LEU A 26 -9.012 -9.152 -16.104 1.00 15.00 H new ATOM 0 HD11 LEU A 26 -7.935 -7.811 -17.856 1.00 15.00 H new ATOM 0 HD12 LEU A 26 -8.494 -6.799 -16.503 1.00 15.00 H new ATOM 0 HD13 LEU A 26 -6.766 -7.194 -16.664 1.00 15.00 H new ATOM 0 HD21 LEU A 26 -7.197 -10.138 -17.446 1.00 15.00 H new ATOM 0 HD22 LEU A 26 -6.012 -9.600 -16.234 1.00 15.00 H new ATOM 0 HD23 LEU A 26 -7.238 -10.815 -15.801 1.00 15.00 H new ATOM 419 N SER A 27 -10.973 -8.219 -13.981 1.00 15.00 N ATOM 420 CA SER A 27 -12.331 -8.303 -14.507 1.00 15.00 C ATOM 421 C SER A 27 -13.028 -6.956 -14.357 1.00 15.00 C ATOM 422 O SER A 27 -13.877 -6.585 -15.167 1.00 15.00 O ATOM 423 CB SER A 27 -13.123 -9.390 -13.777 1.00 15.00 C ATOM 424 OG SER A 27 -12.650 -10.682 -14.117 1.00 15.00 O ATOM 0 H SER A 27 -10.798 -8.803 -13.163 1.00 15.00 H new ATOM 0 HA SER A 27 -12.281 -8.564 -15.564 1.00 15.00 H new ATOM 0 HB2 SER A 27 -13.042 -9.242 -12.700 1.00 15.00 H new ATOM 0 HB3 SER A 27 -14.180 -9.308 -14.032 1.00 15.00 H new ATOM 0 HG SER A 27 -13.171 -11.358 -13.636 1.00 15.00 H new ATOM 430 N ASN A 28 -12.644 -6.226 -13.314 1.00 15.00 N ATOM 431 CA ASN A 28 -13.203 -4.911 -13.036 1.00 15.00 C ATOM 432 C ASN A 28 -12.147 -4.029 -12.376 1.00 15.00 C ATOM 433 O ASN A 28 -12.223 -3.738 -11.182 1.00 15.00 O ATOM 434 CB ASN A 28 -14.432 -5.031 -12.132 1.00 15.00 C ATOM 435 CG ASN A 28 -15.180 -3.720 -11.993 1.00 15.00 C ATOM 436 OD1 ASN A 28 -14.889 -2.917 -11.106 1.00 15.00 O ATOM 437 ND2 ASN A 28 -16.151 -3.497 -12.871 1.00 15.00 N ATOM 0 H ASN A 28 -11.940 -6.529 -12.642 1.00 15.00 H new ATOM 0 HA ASN A 28 -13.511 -4.455 -13.977 1.00 15.00 H new ATOM 0 HB2 ASN A 28 -15.104 -5.788 -12.536 1.00 15.00 H new ATOM 0 HB3 ASN A 28 -14.121 -5.375 -11.145 1.00 15.00 H new ATOM 0 HD21 ASN A 28 -16.690 -2.632 -12.827 1.00 15.00 H new ATOM 0 HD22 ASN A 28 -16.358 -4.191 -13.590 1.00 15.00 H new ATOM 444 N PRO A 29 -11.133 -3.602 -13.150 1.00 15.00 N ATOM 445 CA PRO A 29 -10.050 -2.769 -12.653 1.00 15.00 C ATOM 446 C PRO A 29 -10.358 -1.279 -12.752 1.00 15.00 C ATOM 447 O PRO A 29 -9.519 -0.489 -13.183 1.00 15.00 O ATOM 448 CB PRO A 29 -8.875 -3.142 -13.562 1.00 15.00 C ATOM 449 CG PRO A 29 -9.467 -3.783 -14.786 1.00 15.00 C ATOM 450 CD PRO A 29 -10.957 -3.907 -14.573 1.00 15.00 C ATOM 0 HA PRO A 29 -9.860 -2.939 -11.593 1.00 15.00 H new ATOM 0 HB2 PRO A 29 -8.296 -2.258 -13.829 1.00 15.00 H new ATOM 0 HB3 PRO A 29 -8.195 -3.827 -13.056 1.00 15.00 H new ATOM 0 HG2 PRO A 29 -9.257 -3.182 -15.671 1.00 15.00 H new ATOM 0 HG3 PRO A 29 -9.023 -4.764 -14.955 1.00 15.00 H new ATOM 0 HD2 PRO A 29 -11.511 -3.211 -15.203 1.00 15.00 H new ATOM 0 HD3 PRO A 29 -11.314 -4.908 -14.815 1.00 15.00 H new ATOM 458 N TYR A 30 -11.563 -0.903 -12.343 1.00 15.00 N ATOM 459 CA TYR A 30 -11.979 0.493 -12.377 1.00 15.00 C ATOM 460 C TYR A 30 -12.239 1.005 -10.962 1.00 15.00 C ATOM 461 O TYR A 30 -13.371 1.331 -10.605 1.00 15.00 O ATOM 462 CB TYR A 30 -13.230 0.655 -13.241 1.00 15.00 C ATOM 463 CG TYR A 30 -12.949 0.587 -14.725 1.00 15.00 C ATOM 464 CD1 TYR A 30 -12.277 -0.499 -15.274 1.00 15.00 C ATOM 465 CD2 TYR A 30 -13.349 1.608 -15.578 1.00 15.00 C ATOM 466 CE1 TYR A 30 -12.012 -0.565 -16.629 1.00 15.00 C ATOM 467 CE2 TYR A 30 -13.089 1.549 -16.934 1.00 15.00 C ATOM 468 CZ TYR A 30 -12.421 0.460 -17.454 1.00 15.00 C ATOM 469 OH TYR A 30 -12.159 0.399 -18.804 1.00 15.00 O ATOM 0 H TYR A 30 -12.269 -1.545 -11.984 1.00 15.00 H new ATOM 0 HA TYR A 30 -11.176 1.084 -12.817 1.00 15.00 H new ATOM 0 HB2 TYR A 30 -13.947 -0.123 -12.979 1.00 15.00 H new ATOM 0 HB3 TYR A 30 -13.700 1.611 -13.011 1.00 15.00 H new ATOM 0 HD1 TYR A 30 -11.956 -1.305 -14.631 1.00 15.00 H new ATOM 0 HD2 TYR A 30 -13.872 2.462 -15.175 1.00 15.00 H new ATOM 0 HE1 TYR A 30 -11.487 -1.415 -17.039 1.00 15.00 H new ATOM 0 HE2 TYR A 30 -13.407 2.351 -17.583 1.00 15.00 H new ATOM 0 HH TYR A 30 -12.515 1.200 -19.243 1.00 15.00 H new ATOM 479 N PRO A 31 -11.182 1.077 -10.134 1.00 15.00 N ATOM 480 CA PRO A 31 -11.284 1.546 -8.748 1.00 15.00 C ATOM 481 C PRO A 31 -11.947 2.915 -8.645 1.00 15.00 C ATOM 482 O PRO A 31 -11.635 3.827 -9.410 1.00 15.00 O ATOM 483 CB PRO A 31 -9.826 1.621 -8.271 1.00 15.00 C ATOM 484 CG PRO A 31 -8.993 1.509 -9.504 1.00 15.00 C ATOM 485 CD PRO A 31 -9.803 0.708 -10.480 1.00 15.00 C ATOM 0 HA PRO A 31 -11.904 0.881 -8.147 1.00 15.00 H new ATOM 0 HB2 PRO A 31 -9.632 2.559 -7.751 1.00 15.00 H new ATOM 0 HB3 PRO A 31 -9.601 0.816 -7.572 1.00 15.00 H new ATOM 0 HG2 PRO A 31 -8.759 2.494 -9.907 1.00 15.00 H new ATOM 0 HG3 PRO A 31 -8.043 1.018 -9.290 1.00 15.00 H new ATOM 0 HD2 PRO A 31 -9.562 0.963 -11.512 1.00 15.00 H new ATOM 0 HD3 PRO A 31 -9.630 -0.362 -10.368 1.00 15.00 H new ATOM 493 N SER A 32 -12.860 3.049 -7.690 1.00 15.00 N ATOM 494 CA SER A 32 -13.568 4.306 -7.480 1.00 15.00 C ATOM 495 C SER A 32 -12.611 5.391 -6.996 1.00 15.00 C ATOM 496 O SER A 32 -11.392 5.244 -7.090 1.00 15.00 O ATOM 497 CB SER A 32 -14.698 4.114 -6.467 1.00 15.00 C ATOM 498 OG SER A 32 -15.864 4.817 -6.865 1.00 15.00 O ATOM 0 H SER A 32 -13.127 2.302 -7.049 1.00 15.00 H new ATOM 0 HA SER A 32 -13.995 4.621 -8.432 1.00 15.00 H new ATOM 0 HB2 SER A 32 -14.925 3.053 -6.368 1.00 15.00 H new ATOM 0 HB3 SER A 32 -14.375 4.464 -5.486 1.00 15.00 H new ATOM 0 HG SER A 32 -16.572 4.677 -6.202 1.00 15.00 H new ATOM 504 N GLU A 33 -13.169 6.479 -6.478 1.00 15.00 N ATOM 505 CA GLU A 33 -12.364 7.586 -5.979 1.00 15.00 C ATOM 506 C GLU A 33 -11.776 7.258 -4.610 1.00 15.00 C ATOM 507 O GLU A 33 -10.630 7.598 -4.320 1.00 15.00 O ATOM 508 CB GLU A 33 -13.207 8.860 -5.894 1.00 15.00 C ATOM 509 CG GLU A 33 -13.156 9.707 -7.154 1.00 15.00 C ATOM 510 CD GLU A 33 -13.940 10.998 -7.019 1.00 15.00 C ATOM 511 OE1 GLU A 33 -13.654 11.772 -6.082 1.00 15.00 O ATOM 512 OE2 GLU A 33 -14.841 11.235 -7.853 1.00 15.00 O ATOM 0 H GLU A 33 -14.176 6.618 -6.393 1.00 15.00 H new ATOM 0 HA GLU A 33 -11.543 7.749 -6.677 1.00 15.00 H new ATOM 0 HB2 GLU A 33 -14.243 8.588 -5.691 1.00 15.00 H new ATOM 0 HB3 GLU A 33 -12.863 9.458 -5.050 1.00 15.00 H new ATOM 0 HG2 GLU A 33 -12.117 9.940 -7.390 1.00 15.00 H new ATOM 0 HG3 GLU A 33 -13.552 9.131 -7.991 1.00 15.00 H new ATOM 519 N GLU A 34 -12.569 6.596 -3.773 1.00 15.00 N ATOM 520 CA GLU A 34 -12.127 6.223 -2.434 1.00 15.00 C ATOM 521 C GLU A 34 -11.082 5.112 -2.486 1.00 15.00 C ATOM 522 O GLU A 34 -10.274 4.964 -1.569 1.00 15.00 O ATOM 523 CB GLU A 34 -13.321 5.776 -1.587 1.00 15.00 C ATOM 524 CG GLU A 34 -13.238 6.224 -0.138 1.00 15.00 C ATOM 525 CD GLU A 34 -13.996 7.511 0.119 1.00 15.00 C ATOM 526 OE1 GLU A 34 -13.617 8.550 -0.462 1.00 15.00 O ATOM 527 OE2 GLU A 34 -14.970 7.481 0.901 1.00 15.00 O ATOM 0 H GLU A 34 -13.521 6.307 -3.999 1.00 15.00 H new ATOM 0 HA GLU A 34 -11.670 7.100 -1.976 1.00 15.00 H new ATOM 0 HB2 GLU A 34 -14.237 6.169 -2.029 1.00 15.00 H new ATOM 0 HB3 GLU A 34 -13.392 4.689 -1.619 1.00 15.00 H new ATOM 0 HG2 GLU A 34 -13.635 5.438 0.505 1.00 15.00 H new ATOM 0 HG3 GLU A 34 -12.192 6.362 0.136 1.00 15.00 H new ATOM 534 N ALA A 35 -11.099 4.335 -3.564 1.00 15.00 N ATOM 535 CA ALA A 35 -10.153 3.244 -3.734 1.00 15.00 C ATOM 536 C ALA A 35 -8.811 3.769 -4.218 1.00 15.00 C ATOM 537 O ALA A 35 -7.778 3.522 -3.599 1.00 15.00 O ATOM 538 CB ALA A 35 -10.705 2.212 -4.706 1.00 15.00 C ATOM 0 H ALA A 35 -11.760 4.443 -4.333 1.00 15.00 H new ATOM 0 HA ALA A 35 -10.003 2.764 -2.767 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -9.986 1.401 -4.823 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -11.642 1.812 -4.319 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -10.883 2.682 -5.673 1.00 15.00 H new ATOM 544 N LYS A 36 -8.835 4.504 -5.326 1.00 15.00 N ATOM 545 CA LYS A 36 -7.617 5.072 -5.886 1.00 15.00 C ATOM 546 C LYS A 36 -6.906 5.935 -4.849 1.00 15.00 C ATOM 547 O LYS A 36 -5.726 5.729 -4.567 1.00 15.00 O ATOM 548 CB LYS A 36 -7.934 5.881 -7.152 1.00 15.00 C ATOM 549 CG LYS A 36 -8.889 7.042 -6.925 1.00 15.00 C ATOM 550 CD LYS A 36 -8.143 8.322 -6.578 1.00 15.00 C ATOM 551 CE LYS A 36 -7.984 9.221 -7.793 1.00 15.00 C ATOM 552 NZ LYS A 36 -9.276 9.432 -8.503 1.00 15.00 N ATOM 0 H LYS A 36 -9.683 4.719 -5.851 1.00 15.00 H new ATOM 0 HA LYS A 36 -6.948 4.257 -6.164 1.00 15.00 H new ATOM 0 HB2 LYS A 36 -7.002 6.267 -7.566 1.00 15.00 H new ATOM 0 HB3 LYS A 36 -8.363 5.213 -7.899 1.00 15.00 H new ATOM 0 HG2 LYS A 36 -9.488 7.201 -7.821 1.00 15.00 H new ATOM 0 HG3 LYS A 36 -9.580 6.793 -6.120 1.00 15.00 H new ATOM 0 HD2 LYS A 36 -8.681 8.857 -5.796 1.00 15.00 H new ATOM 0 HD3 LYS A 36 -7.160 8.074 -6.176 1.00 15.00 H new ATOM 0 HE2 LYS A 36 -7.580 10.184 -7.481 1.00 15.00 H new ATOM 0 HE3 LYS A 36 -7.261 8.779 -8.479 1.00 15.00 H new ATOM 0 HZ1 LYS A 36 -9.294 10.387 -8.915 1.00 15.00 H new ATOM 0 HZ2 LYS A 36 -9.375 8.726 -9.260 1.00 15.00 H new ATOM 0 HZ3 LYS A 36 -10.062 9.331 -7.830 1.00 15.00 H new ATOM 566 N GLU A 37 -7.632 6.884 -4.261 1.00 15.00 N ATOM 567 CA GLU A 37 -7.060 7.754 -3.240 1.00 15.00 C ATOM 568 C GLU A 37 -6.338 6.919 -2.191 1.00 15.00 C ATOM 569 O GLU A 37 -5.238 7.260 -1.757 1.00 15.00 O ATOM 570 CB GLU A 37 -8.154 8.598 -2.582 1.00 15.00 C ATOM 571 CG GLU A 37 -8.140 10.054 -3.014 1.00 15.00 C ATOM 572 CD GLU A 37 -9.240 10.868 -2.360 1.00 15.00 C ATOM 573 OE1 GLU A 37 -10.403 10.413 -2.377 1.00 15.00 O ATOM 574 OE2 GLU A 37 -8.937 11.958 -1.832 1.00 15.00 O ATOM 0 H GLU A 37 -8.612 7.068 -4.474 1.00 15.00 H new ATOM 0 HA GLU A 37 -6.344 8.425 -3.714 1.00 15.00 H new ATOM 0 HB2 GLU A 37 -9.126 8.166 -2.819 1.00 15.00 H new ATOM 0 HB3 GLU A 37 -8.039 8.548 -1.499 1.00 15.00 H new ATOM 0 HG2 GLU A 37 -7.173 10.493 -2.768 1.00 15.00 H new ATOM 0 HG3 GLU A 37 -8.248 10.109 -4.097 1.00 15.00 H new ATOM 581 N GLU A 38 -6.958 5.808 -1.806 1.00 15.00 N ATOM 582 CA GLU A 38 -6.367 4.909 -0.826 1.00 15.00 C ATOM 583 C GLU A 38 -5.028 4.395 -1.333 1.00 15.00 C ATOM 584 O GLU A 38 -4.008 4.527 -0.657 1.00 15.00 O ATOM 585 CB GLU A 38 -7.304 3.738 -0.539 1.00 15.00 C ATOM 586 CG GLU A 38 -8.176 3.942 0.689 1.00 15.00 C ATOM 587 CD GLU A 38 -7.364 4.195 1.945 1.00 15.00 C ATOM 588 OE1 GLU A 38 -6.988 3.212 2.618 1.00 15.00 O ATOM 589 OE2 GLU A 38 -7.104 5.377 2.255 1.00 15.00 O ATOM 0 H GLU A 38 -7.868 5.511 -2.158 1.00 15.00 H new ATOM 0 HA GLU A 38 -6.209 5.460 0.101 1.00 15.00 H new ATOM 0 HB2 GLU A 38 -7.944 3.575 -1.406 1.00 15.00 H new ATOM 0 HB3 GLU A 38 -6.711 2.833 -0.407 1.00 15.00 H new ATOM 0 HG2 GLU A 38 -8.846 4.784 0.518 1.00 15.00 H new ATOM 0 HG3 GLU A 38 -8.802 3.062 0.836 1.00 15.00 H new ATOM 596 N LEU A 39 -5.030 3.826 -2.540 1.00 15.00 N ATOM 597 CA LEU A 39 -3.797 3.318 -3.135 1.00 15.00 C ATOM 598 C LEU A 39 -2.736 4.407 -3.119 1.00 15.00 C ATOM 599 O LEU A 39 -1.582 4.167 -2.765 1.00 15.00 O ATOM 600 CB LEU A 39 -4.036 2.846 -4.571 1.00 15.00 C ATOM 601 CG LEU A 39 -5.338 2.078 -4.804 1.00 15.00 C ATOM 602 CD1 LEU A 39 -5.304 1.375 -6.154 1.00 15.00 C ATOM 603 CD2 LEU A 39 -5.580 1.073 -3.684 1.00 15.00 C ATOM 0 H LEU A 39 -5.862 3.707 -3.117 1.00 15.00 H new ATOM 0 HA LEU A 39 -3.455 2.465 -2.548 1.00 15.00 H new ATOM 0 HB2 LEU A 39 -4.026 3.716 -5.227 1.00 15.00 H new ATOM 0 HB3 LEU A 39 -3.202 2.211 -4.870 1.00 15.00 H new ATOM 0 HG LEU A 39 -6.162 2.792 -4.805 1.00 15.00 H new ATOM 0 HD11 LEU A 39 -6.237 0.833 -6.305 1.00 15.00 H new ATOM 0 HD12 LEU A 39 -5.181 2.114 -6.946 1.00 15.00 H new ATOM 0 HD13 LEU A 39 -4.469 0.674 -6.178 1.00 15.00 H new ATOM 0 HD21 LEU A 39 -6.511 0.538 -3.870 1.00 15.00 H new ATOM 0 HD22 LEU A 39 -4.754 0.362 -3.648 1.00 15.00 H new ATOM 0 HD23 LEU A 39 -5.648 1.599 -2.732 1.00 15.00 H new ATOM 615 N ALA A 40 -3.148 5.615 -3.488 1.00 15.00 N ATOM 616 CA ALA A 40 -2.246 6.755 -3.497 1.00 15.00 C ATOM 617 C ALA A 40 -1.743 7.033 -2.091 1.00 15.00 C ATOM 618 O ALA A 40 -0.544 6.965 -1.816 1.00 15.00 O ATOM 619 CB ALA A 40 -2.948 7.983 -4.044 1.00 15.00 C ATOM 0 H ALA A 40 -4.101 5.827 -3.784 1.00 15.00 H new ATOM 0 HA ALA A 40 -1.398 6.520 -4.141 1.00 15.00 H new ATOM 0 HB1 ALA A 40 -2.258 8.827 -4.044 1.00 15.00 H new ATOM 0 HB2 ALA A 40 -3.282 7.788 -5.063 1.00 15.00 H new ATOM 0 HB3 ALA A 40 -3.809 8.218 -3.419 1.00 15.00 H new ATOM 625 N LYS A 41 -2.681 7.346 -1.204 1.00 15.00 N ATOM 626 CA LYS A 41 -2.357 7.637 0.187 1.00 15.00 C ATOM 627 C LYS A 41 -1.498 6.533 0.800 1.00 15.00 C ATOM 628 O LYS A 41 -0.665 6.798 1.668 1.00 15.00 O ATOM 629 CB LYS A 41 -3.639 7.817 1.008 1.00 15.00 C ATOM 630 CG LYS A 41 -4.451 9.051 0.633 1.00 15.00 C ATOM 631 CD LYS A 41 -3.566 10.259 0.354 1.00 15.00 C ATOM 632 CE LYS A 41 -2.619 10.540 1.510 1.00 15.00 C ATOM 633 NZ LYS A 41 -3.322 11.165 2.665 1.00 15.00 N ATOM 0 H LYS A 41 -3.675 7.405 -1.425 1.00 15.00 H new ATOM 0 HA LYS A 41 -1.785 8.565 0.207 1.00 15.00 H new ATOM 0 HB2 LYS A 41 -4.264 6.933 0.884 1.00 15.00 H new ATOM 0 HB3 LYS A 41 -3.376 7.876 2.064 1.00 15.00 H new ATOM 0 HG2 LYS A 41 -5.054 8.833 -0.249 1.00 15.00 H new ATOM 0 HG3 LYS A 41 -5.143 9.288 1.441 1.00 15.00 H new ATOM 0 HD2 LYS A 41 -2.990 10.086 -0.555 1.00 15.00 H new ATOM 0 HD3 LYS A 41 -4.190 11.134 0.174 1.00 15.00 H new ATOM 0 HE2 LYS A 41 -2.151 9.609 1.830 1.00 15.00 H new ATOM 0 HE3 LYS A 41 -1.819 11.199 1.172 1.00 15.00 H new ATOM 0 HZ1 LYS A 41 -2.642 11.341 3.432 1.00 15.00 H new ATOM 0 HZ2 LYS A 41 -3.747 12.066 2.366 1.00 15.00 H new ATOM 0 HZ3 LYS A 41 -4.069 10.525 3.004 1.00 15.00 H new ATOM 647 N LYS A 42 -1.698 5.294 0.349 1.00 15.00 N ATOM 648 CA LYS A 42 -0.931 4.163 0.863 1.00 15.00 C ATOM 649 C LYS A 42 0.566 4.428 0.752 1.00 15.00 C ATOM 650 O LYS A 42 1.269 4.513 1.759 1.00 15.00 O ATOM 651 CB LYS A 42 -1.289 2.886 0.101 1.00 15.00 C ATOM 652 CG LYS A 42 -2.192 1.945 0.881 1.00 15.00 C ATOM 653 CD LYS A 42 -3.390 1.519 0.052 1.00 15.00 C ATOM 654 CE LYS A 42 -4.564 1.120 0.931 1.00 15.00 C ATOM 655 NZ LYS A 42 -5.577 0.326 0.183 1.00 15.00 N ATOM 0 H LYS A 42 -2.382 5.051 -0.368 1.00 15.00 H new ATOM 0 HA LYS A 42 -1.185 4.034 1.915 1.00 15.00 H new ATOM 0 HB2 LYS A 42 -1.781 3.156 -0.834 1.00 15.00 H new ATOM 0 HB3 LYS A 42 -0.371 2.360 -0.162 1.00 15.00 H new ATOM 0 HG2 LYS A 42 -1.627 1.065 1.187 1.00 15.00 H new ATOM 0 HG3 LYS A 42 -2.533 2.437 1.792 1.00 15.00 H new ATOM 0 HD2 LYS A 42 -3.688 2.336 -0.605 1.00 15.00 H new ATOM 0 HD3 LYS A 42 -3.112 0.681 -0.587 1.00 15.00 H new ATOM 0 HE2 LYS A 42 -4.201 0.538 1.778 1.00 15.00 H new ATOM 0 HE3 LYS A 42 -5.034 2.016 1.337 1.00 15.00 H new ATOM 0 HZ1 LYS A 42 -6.406 0.162 0.789 1.00 15.00 H new ATOM 0 HZ2 LYS A 42 -5.868 0.848 -0.668 1.00 15.00 H new ATOM 0 HZ3 LYS A 42 -5.165 -0.587 -0.096 1.00 15.00 H new ATOM 669 N CYS A 43 1.045 4.559 -0.479 1.00 15.00 N ATOM 670 CA CYS A 43 2.460 4.816 -0.723 1.00 15.00 C ATOM 671 C CYS A 43 2.853 6.194 -0.209 1.00 15.00 C ATOM 672 O CYS A 43 3.923 6.372 0.372 1.00 15.00 O ATOM 673 CB CYS A 43 2.771 4.725 -2.216 1.00 15.00 C ATOM 674 SG CYS A 43 4.413 4.062 -2.583 1.00 15.00 S ATOM 0 H CYS A 43 0.476 4.492 -1.323 1.00 15.00 H new ATOM 0 HA CYS A 43 3.035 4.059 -0.189 1.00 15.00 H new ATOM 0 HB2 CYS A 43 2.021 4.097 -2.696 1.00 15.00 H new ATOM 0 HB3 CYS A 43 2.684 5.718 -2.657 1.00 15.00 H new ATOM 0 HG CYS A 43 4.586 4.020 -3.871 1.00 15.00 H new ATOM 680 N GLY A 44 1.980 7.165 -0.439 1.00 15.00 N ATOM 681 CA GLY A 44 2.248 8.521 -0.009 1.00 15.00 C ATOM 682 C GLY A 44 2.460 9.461 -1.178 1.00 15.00 C ATOM 683 O GLY A 44 2.928 10.585 -1.002 1.00 15.00 O ATOM 0 H GLY A 44 1.088 7.036 -0.917 1.00 15.00 H new ATOM 0 HA2 GLY A 44 1.416 8.879 0.597 1.00 15.00 H new ATOM 0 HA3 GLY A 44 3.133 8.530 0.628 1.00 15.00 H new ATOM 687 N ILE A 45 2.107 9.003 -2.378 1.00 15.00 N ATOM 688 CA ILE A 45 2.253 9.812 -3.575 1.00 15.00 C ATOM 689 C ILE A 45 0.917 10.470 -3.919 1.00 15.00 C ATOM 690 O ILE A 45 0.176 10.887 -3.030 1.00 15.00 O ATOM 691 CB ILE A 45 2.742 8.934 -4.755 1.00 15.00 C ATOM 692 CG1 ILE A 45 1.718 7.838 -5.071 1.00 15.00 C ATOM 693 CG2 ILE A 45 4.090 8.312 -4.430 1.00 15.00 C ATOM 694 CD1 ILE A 45 2.154 6.900 -6.177 1.00 15.00 C ATOM 0 H ILE A 45 1.718 8.074 -2.542 1.00 15.00 H new ATOM 0 HA ILE A 45 2.994 10.591 -3.393 1.00 15.00 H new ATOM 0 HB ILE A 45 2.852 9.571 -5.633 1.00 15.00 H new ATOM 0 HG12 ILE A 45 1.529 7.258 -4.168 1.00 15.00 H new ATOM 0 HG13 ILE A 45 0.774 8.305 -5.353 1.00 15.00 H new ATOM 0 HG21 ILE A 45 4.419 7.699 -5.269 1.00 15.00 H new ATOM 0 HG22 ILE A 45 4.820 9.101 -4.248 1.00 15.00 H new ATOM 0 HG23 ILE A 45 3.999 7.690 -3.539 1.00 15.00 H new ATOM 0 HD11 ILE A 45 1.380 6.151 -6.345 1.00 15.00 H new ATOM 0 HD12 ILE A 45 2.315 7.468 -7.093 1.00 15.00 H new ATOM 0 HD13 ILE A 45 3.081 6.405 -5.889 1.00 15.00 H new ATOM 706 N THR A 46 0.594 10.505 -5.197 1.00 15.00 N ATOM 707 CA THR A 46 -0.647 11.030 -5.669 1.00 15.00 C ATOM 708 C THR A 46 -1.136 10.054 -6.692 1.00 15.00 C ATOM 709 O THR A 46 -0.390 9.639 -7.579 1.00 15.00 O ATOM 710 CB THR A 46 -0.509 12.401 -6.302 1.00 15.00 C ATOM 711 OG1 THR A 46 0.677 12.488 -7.072 1.00 15.00 O ATOM 712 CG2 THR A 46 -0.501 13.535 -5.300 1.00 15.00 C ATOM 0 H THR A 46 1.204 10.161 -5.938 1.00 15.00 H new ATOM 0 HA THR A 46 -1.334 11.156 -4.833 1.00 15.00 H new ATOM 0 HB THR A 46 -1.392 12.511 -6.932 1.00 15.00 H new ATOM 0 HG1 THR A 46 0.768 11.684 -7.625 1.00 15.00 H new ATOM 0 HG21 THR A 46 -0.399 14.484 -5.826 1.00 15.00 H new ATOM 0 HG22 THR A 46 -1.435 13.530 -4.737 1.00 15.00 H new ATOM 0 HG23 THR A 46 0.337 13.409 -4.614 1.00 15.00 H new ATOM 720 N VAL A 47 -2.359 9.649 -6.536 1.00 15.00 N ATOM 721 CA VAL A 47 -2.935 8.659 -7.420 1.00 15.00 C ATOM 722 C VAL A 47 -2.587 8.914 -8.853 1.00 15.00 C ATOM 723 O VAL A 47 -2.438 7.980 -9.603 1.00 15.00 O ATOM 724 CB VAL A 47 -4.447 8.569 -7.318 1.00 15.00 C ATOM 725 CG1 VAL A 47 -4.840 7.553 -6.277 1.00 15.00 C ATOM 726 CG2 VAL A 47 -5.018 9.924 -7.023 1.00 15.00 C ATOM 0 H VAL A 47 -2.986 9.985 -5.805 1.00 15.00 H new ATOM 0 HA VAL A 47 -2.502 7.715 -7.089 1.00 15.00 H new ATOM 0 HB VAL A 47 -4.858 8.234 -8.270 1.00 15.00 H new ATOM 0 HG11 VAL A 47 -5.927 7.498 -6.214 1.00 15.00 H new ATOM 0 HG12 VAL A 47 -4.443 6.576 -6.554 1.00 15.00 H new ATOM 0 HG13 VAL A 47 -4.435 7.848 -5.309 1.00 15.00 H new ATOM 0 HG21 VAL A 47 -6.103 9.854 -6.951 1.00 15.00 H new ATOM 0 HG22 VAL A 47 -4.615 10.291 -6.079 1.00 15.00 H new ATOM 0 HG23 VAL A 47 -4.752 10.613 -7.824 1.00 15.00 H new ATOM 736 N SER A 48 -2.455 10.155 -9.263 1.00 15.00 N ATOM 737 CA SER A 48 -2.120 10.398 -10.659 1.00 15.00 C ATOM 738 C SER A 48 -1.066 9.385 -11.096 1.00 15.00 C ATOM 739 O SER A 48 -1.114 8.869 -12.212 1.00 15.00 O ATOM 740 CB SER A 48 -1.650 11.835 -10.893 1.00 15.00 C ATOM 741 OG SER A 48 -2.047 12.299 -12.172 1.00 15.00 O ATOM 0 H SER A 48 -2.568 10.986 -8.682 1.00 15.00 H new ATOM 0 HA SER A 48 -3.017 10.271 -11.266 1.00 15.00 H new ATOM 0 HB2 SER A 48 -2.062 12.486 -10.122 1.00 15.00 H new ATOM 0 HB3 SER A 48 -0.565 11.885 -10.805 1.00 15.00 H new ATOM 0 HG SER A 48 -1.736 13.220 -12.297 1.00 15.00 H new ATOM 747 N GLN A 49 -0.180 9.020 -10.166 1.00 15.00 N ATOM 748 CA GLN A 49 0.791 7.971 -10.440 1.00 15.00 C ATOM 749 C GLN A 49 -0.024 6.694 -10.614 1.00 15.00 C ATOM 750 O GLN A 49 0.181 5.911 -11.538 1.00 15.00 O ATOM 751 CB GLN A 49 1.789 7.820 -9.286 1.00 15.00 C ATOM 752 CG GLN A 49 2.211 9.141 -8.658 1.00 15.00 C ATOM 753 CD GLN A 49 3.690 9.424 -8.838 1.00 15.00 C ATOM 754 OE1 GLN A 49 4.495 8.507 -9.000 1.00 15.00 O ATOM 755 NE2 GLN A 49 4.055 10.700 -8.811 1.00 15.00 N ATOM 0 H GLN A 49 -0.118 9.430 -9.234 1.00 15.00 H new ATOM 0 HA GLN A 49 1.381 8.202 -11.327 1.00 15.00 H new ATOM 0 HB2 GLN A 49 1.346 7.188 -8.516 1.00 15.00 H new ATOM 0 HB3 GLN A 49 2.676 7.303 -9.651 1.00 15.00 H new ATOM 0 HG2 GLN A 49 1.633 9.952 -9.102 1.00 15.00 H new ATOM 0 HG3 GLN A 49 1.974 9.126 -7.594 1.00 15.00 H new ATOM 0 HE21 GLN A 49 3.354 11.428 -8.674 1.00 15.00 H new ATOM 0 HE22 GLN A 49 5.036 10.952 -8.927 1.00 15.00 H new ATOM 764 N VAL A 50 -1.013 6.572 -9.726 1.00 15.00 N ATOM 765 CA VAL A 50 -1.985 5.496 -9.723 1.00 15.00 C ATOM 766 C VAL A 50 -3.031 5.786 -10.812 1.00 15.00 C ATOM 767 O VAL A 50 -3.164 5.027 -11.768 1.00 15.00 O ATOM 768 CB VAL A 50 -2.676 5.419 -8.340 1.00 15.00 C ATOM 769 CG1 VAL A 50 -3.725 4.321 -8.301 1.00 15.00 C ATOM 770 CG2 VAL A 50 -1.642 5.233 -7.230 1.00 15.00 C ATOM 0 H VAL A 50 -1.157 7.242 -8.971 1.00 15.00 H new ATOM 0 HA VAL A 50 -1.492 4.544 -9.921 1.00 15.00 H new ATOM 0 HB VAL A 50 -3.191 6.365 -8.172 1.00 15.00 H new ATOM 0 HG11 VAL A 50 -4.189 4.296 -7.315 1.00 15.00 H new ATOM 0 HG12 VAL A 50 -4.486 4.518 -9.056 1.00 15.00 H new ATOM 0 HG13 VAL A 50 -3.253 3.360 -8.504 1.00 15.00 H new ATOM 0 HG21 VAL A 50 -2.148 5.181 -6.266 1.00 15.00 H new ATOM 0 HG22 VAL A 50 -1.089 4.309 -7.399 1.00 15.00 H new ATOM 0 HG23 VAL A 50 -0.951 6.076 -7.232 1.00 15.00 H new ATOM 780 N SER A 51 -3.750 6.924 -10.675 1.00 15.00 N ATOM 781 CA SER A 51 -4.751 7.338 -11.654 1.00 15.00 C ATOM 782 C SER A 51 -4.319 7.004 -13.082 1.00 15.00 C ATOM 783 O SER A 51 -5.081 6.418 -13.854 1.00 15.00 O ATOM 784 CB SER A 51 -5.003 8.843 -11.536 1.00 15.00 C ATOM 785 OG SER A 51 -6.383 9.139 -11.653 1.00 15.00 O ATOM 0 H SER A 51 -3.646 7.566 -9.889 1.00 15.00 H new ATOM 0 HA SER A 51 -5.668 6.789 -11.441 1.00 15.00 H new ATOM 0 HB2 SER A 51 -4.631 9.203 -10.577 1.00 15.00 H new ATOM 0 HB3 SER A 51 -4.448 9.370 -12.312 1.00 15.00 H new ATOM 0 HG SER A 51 -6.518 10.106 -11.573 1.00 15.00 H new ATOM 791 N ASN A 52 -3.094 7.382 -13.424 1.00 15.00 N ATOM 792 CA ASN A 52 -2.559 7.128 -14.762 1.00 15.00 C ATOM 793 C ASN A 52 -2.152 5.665 -14.939 1.00 15.00 C ATOM 794 O ASN A 52 -2.415 5.062 -15.979 1.00 15.00 O ATOM 795 CB ASN A 52 -1.361 8.038 -15.039 1.00 15.00 C ATOM 796 CG ASN A 52 -1.350 8.559 -16.462 1.00 15.00 C ATOM 797 OD1 ASN A 52 -0.621 8.054 -17.316 1.00 15.00 O ATOM 798 ND2 ASN A 52 -2.162 9.577 -16.725 1.00 15.00 N ATOM 0 H ASN A 52 -2.451 7.865 -12.797 1.00 15.00 H new ATOM 0 HA ASN A 52 -3.351 7.346 -15.478 1.00 15.00 H new ATOM 0 HB2 ASN A 52 -1.379 8.880 -14.347 1.00 15.00 H new ATOM 0 HB3 ASN A 52 -0.439 7.489 -14.849 1.00 15.00 H new ATOM 0 HD21 ASN A 52 -2.198 9.971 -17.665 1.00 15.00 H new ATOM 0 HD22 ASN A 52 -2.749 9.965 -15.987 1.00 15.00 H new ATOM 805 N TRP A 53 -1.505 5.104 -13.922 1.00 15.00 N ATOM 806 CA TRP A 53 -1.051 3.712 -13.962 1.00 15.00 C ATOM 807 C TRP A 53 -2.126 2.785 -14.507 1.00 15.00 C ATOM 808 O TRP A 53 -1.870 1.967 -15.386 1.00 15.00 O ATOM 809 CB TRP A 53 -0.683 3.241 -12.558 1.00 15.00 C ATOM 810 CG TRP A 53 -0.051 1.881 -12.517 1.00 15.00 C ATOM 811 CD1 TRP A 53 1.278 1.595 -12.392 1.00 15.00 C ATOM 812 CD2 TRP A 53 -0.727 0.619 -12.586 1.00 15.00 C ATOM 813 NE1 TRP A 53 1.470 0.234 -12.377 1.00 15.00 N ATOM 814 CE2 TRP A 53 0.254 -0.385 -12.495 1.00 15.00 C ATOM 815 CE3 TRP A 53 -2.066 0.242 -12.715 1.00 15.00 C ATOM 816 CZ2 TRP A 53 -0.066 -1.742 -12.528 1.00 15.00 C ATOM 817 CZ3 TRP A 53 -2.380 -1.103 -12.748 1.00 15.00 C ATOM 818 CH2 TRP A 53 -1.384 -2.080 -12.654 1.00 15.00 C ATOM 0 H TRP A 53 -1.281 5.592 -13.055 1.00 15.00 H new ATOM 0 HA TRP A 53 -0.183 3.676 -14.621 1.00 15.00 H new ATOM 0 HB2 TRP A 53 0.002 3.962 -12.112 1.00 15.00 H new ATOM 0 HB3 TRP A 53 -1.582 3.231 -11.942 1.00 15.00 H new ATOM 0 HD1 TRP A 53 2.064 2.331 -12.316 1.00 15.00 H new ATOM 0 HE1 TRP A 53 2.370 -0.238 -12.292 1.00 15.00 H new ATOM 0 HE3 TRP A 53 -2.842 0.989 -12.788 1.00 15.00 H new ATOM 0 HZ2 TRP A 53 0.701 -2.499 -12.456 1.00 15.00 H new ATOM 0 HZ3 TRP A 53 -3.412 -1.405 -12.848 1.00 15.00 H new ATOM 0 HH2 TRP A 53 -1.662 -3.123 -12.682 1.00 15.00 H new ATOM 829 N PHE A 54 -3.321 2.908 -13.958 1.00 15.00 N ATOM 830 CA PHE A 54 -4.431 2.064 -14.363 1.00 15.00 C ATOM 831 C PHE A 54 -4.935 2.459 -15.741 1.00 15.00 C ATOM 832 O PHE A 54 -5.395 1.620 -16.511 1.00 15.00 O ATOM 833 CB PHE A 54 -5.558 2.134 -13.329 1.00 15.00 C ATOM 834 CG PHE A 54 -5.128 1.682 -11.961 1.00 15.00 C ATOM 835 CD1 PHE A 54 -4.107 2.336 -11.295 1.00 15.00 C ATOM 836 CD2 PHE A 54 -5.733 0.597 -11.347 1.00 15.00 C ATOM 837 CE1 PHE A 54 -3.691 1.928 -10.051 1.00 15.00 C ATOM 838 CE2 PHE A 54 -5.324 0.181 -10.093 1.00 15.00 C ATOM 839 CZ PHE A 54 -4.299 0.847 -9.444 1.00 15.00 C ATOM 0 H PHE A 54 -3.548 3.585 -13.230 1.00 15.00 H new ATOM 0 HA PHE A 54 -4.079 1.034 -14.418 1.00 15.00 H new ATOM 0 HB2 PHE A 54 -5.925 3.159 -13.269 1.00 15.00 H new ATOM 0 HB3 PHE A 54 -6.391 1.516 -13.665 1.00 15.00 H new ATOM 0 HD1 PHE A 54 -3.628 3.184 -11.762 1.00 15.00 H new ATOM 0 HD2 PHE A 54 -6.530 0.072 -11.852 1.00 15.00 H new ATOM 0 HE1 PHE A 54 -2.891 2.451 -9.549 1.00 15.00 H new ATOM 0 HE2 PHE A 54 -5.804 -0.663 -9.620 1.00 15.00 H new ATOM 0 HZ PHE A 54 -3.976 0.522 -8.466 1.00 15.00 H new ATOM 849 N GLY A 55 -4.837 3.745 -16.045 1.00 15.00 N ATOM 850 CA GLY A 55 -5.281 4.231 -17.338 1.00 15.00 C ATOM 851 C GLY A 55 -4.504 3.619 -18.493 1.00 15.00 C ATOM 852 O GLY A 55 -5.078 3.301 -19.534 1.00 15.00 O ATOM 0 H GLY A 55 -4.459 4.460 -15.423 1.00 15.00 H new ATOM 0 HA2 GLY A 55 -6.341 4.009 -17.461 1.00 15.00 H new ATOM 0 HA3 GLY A 55 -5.177 5.316 -17.369 1.00 15.00 H new ATOM 856 N ASN A 56 -3.195 3.460 -18.311 1.00 15.00 N ATOM 857 CA ASN A 56 -2.337 2.889 -19.344 1.00 15.00 C ATOM 858 C ASN A 56 -2.103 1.401 -19.109 1.00 15.00 C ATOM 859 O ASN A 56 -2.270 0.587 -20.015 1.00 15.00 O ATOM 860 CB ASN A 56 -0.997 3.627 -19.393 1.00 15.00 C ATOM 861 CG ASN A 56 -0.366 3.781 -18.023 1.00 15.00 C ATOM 862 OD1 ASN A 56 0.107 2.810 -17.431 1.00 15.00 O ATOM 863 ND2 ASN A 56 -0.352 5.006 -17.512 1.00 15.00 N ATOM 0 H ASN A 56 -2.705 3.720 -17.455 1.00 15.00 H new ATOM 0 HA ASN A 56 -2.845 3.007 -20.301 1.00 15.00 H new ATOM 0 HB2 ASN A 56 -0.312 3.086 -20.046 1.00 15.00 H new ATOM 0 HB3 ASN A 56 -1.145 4.613 -19.834 1.00 15.00 H new ATOM 0 HD21 ASN A 56 0.062 5.171 -16.595 1.00 15.00 H new ATOM 0 HD22 ASN A 56 -0.755 5.782 -18.037 1.00 15.00 H new ATOM 870 N LYS A 57 -1.708 1.052 -17.888 1.00 15.00 N ATOM 871 CA LYS A 57 -1.443 -0.341 -17.542 1.00 15.00 C ATOM 872 C LYS A 57 -2.668 -1.218 -17.787 1.00 15.00 C ATOM 873 O LYS A 57 -2.557 -2.441 -17.852 1.00 15.00 O ATOM 874 CB LYS A 57 -0.995 -0.458 -16.086 1.00 15.00 C ATOM 875 CG LYS A 57 -0.124 -1.675 -15.816 1.00 15.00 C ATOM 876 CD LYS A 57 1.323 -1.280 -15.565 1.00 15.00 C ATOM 877 CE LYS A 57 2.191 -2.496 -15.284 1.00 15.00 C ATOM 878 NZ LYS A 57 3.637 -2.143 -15.214 1.00 15.00 N ATOM 0 H LYS A 57 -1.565 1.712 -17.124 1.00 15.00 H new ATOM 0 HA LYS A 57 -0.639 -0.694 -18.188 1.00 15.00 H new ATOM 0 HB2 LYS A 57 -0.445 0.441 -15.810 1.00 15.00 H new ATOM 0 HB3 LYS A 57 -1.876 -0.502 -15.445 1.00 15.00 H new ATOM 0 HG2 LYS A 57 -0.510 -2.215 -14.952 1.00 15.00 H new ATOM 0 HG3 LYS A 57 -0.174 -2.356 -16.666 1.00 15.00 H new ATOM 0 HD2 LYS A 57 1.712 -0.747 -16.433 1.00 15.00 H new ATOM 0 HD3 LYS A 57 1.373 -0.593 -14.720 1.00 15.00 H new ATOM 0 HE2 LYS A 57 1.883 -2.952 -14.343 1.00 15.00 H new ATOM 0 HE3 LYS A 57 2.037 -3.240 -16.065 1.00 15.00 H new ATOM 0 HZ1 LYS A 57 4.194 -2.999 -15.021 1.00 15.00 H new ATOM 0 HZ2 LYS A 57 3.938 -1.731 -16.120 1.00 15.00 H new ATOM 0 HZ3 LYS A 57 3.789 -1.452 -14.452 1.00 15.00 H new