USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 269 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 SER OG : rot 180:sc= 0.00641 USER MOD Set 1.2: A 53 ASN : amide:sc= -0.199 K(o=-0.19,f=-2.9!) USER MOD Set 2.1: A 29 CYS SG : rot -151:sc= -1.36! USER MOD Set 2.2: A 32 CYS SG : rot 43:sc= 0.467! USER MOD Set 2.3: A 35 TYR OH : rot -15:sc= -1.99 USER MOD Set 2.4: A 51 HIS :FLIP no HD1:sc= -4.25 F(o=-11!,f=-7.2) USER MOD Set 2.5: A 55 HIS : no HE2:sc= -0.0359 K(o=-7.2,f=-7.8) USER MOD Set 3.1: A 15 SER OG : rot -160:sc= 0 USER MOD Set 3.2: A 36 GLN : amide:sc= 0.381 K(o=0.38,f=-5.1!) USER MOD Set 4.1: A 14 CYS SG : rot 132:sc= 1.02 USER MOD Set 4.2: A 17 CYS SG : rot -76:sc= 0.489 USER MOD Set 4.3: A 38 CYS SG : rot -120:sc= 0.781 USER MOD Set 4.4: A 41 CYS SG : rot 141:sc= 0.2 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.67! C(o=-1.7!,f=-1.7!) USER MOD Single : A 31 GLN : amide:sc= -0.959 K(o=-0.96,f=-4.9!) USER MOD Single : A 33 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.0085) USER MOD Single : A 34 ASN : amide:sc= -1.25 K(o=-1.3,f=-1.9!) USER MOD Single : A 39 GLN : amide:sc= -0.0655 K(o=-0.065,f=-0.69) USER MOD Single : A 46 HIS : no HD1:sc= -0.231 X(o=-0.23,f=0.034) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.0393 K(o=-0.039,f=-1.7!) USER MOD Single : A 56 GLN : amide:sc= -0.386 K(o=-0.39,f=-2.2) USER MOD Single : A 57 MET CE :methyl -122:sc= -1.72 (180deg=-5.65!) USER MOD Single : A 58 LYS NZ :NH3+ -162:sc= -0.0353 (180deg=-0.354) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.683 -0.700 1.832 1.00 0.00 N ATOM 165 CA CYS A 14 -8.622 -2.122 2.146 1.00 0.00 C ATOM 166 C CYS A 14 -9.764 -2.878 1.474 1.00 0.00 C ATOM 167 O CYS A 14 -10.598 -2.283 0.790 1.00 0.00 O ATOM 168 CB CYS A 14 -8.678 -2.333 3.660 1.00 0.00 C ATOM 169 SG CYS A 14 -7.790 -3.816 4.238 1.00 0.00 S ATOM 0 HA CYS A 14 -7.678 -2.512 1.765 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.259 -1.456 4.154 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.721 -2.404 3.968 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.036 -3.503 5.250 1.00 0.00 H new ATOM 174 N SER A 15 -9.795 -4.191 1.673 1.00 0.00 N ATOM 175 CA SER A 15 -10.832 -5.030 1.083 1.00 0.00 C ATOM 176 C SER A 15 -11.985 -5.237 2.061 1.00 0.00 C ATOM 177 O SER A 15 -13.139 -5.377 1.656 1.00 0.00 O ATOM 178 CB SER A 15 -10.250 -6.383 0.669 1.00 0.00 C ATOM 179 OG SER A 15 -9.460 -6.262 -0.501 1.00 0.00 O ATOM 0 H SER A 15 -9.114 -4.698 2.238 1.00 0.00 H new ATOM 0 HA SER A 15 -11.216 -4.522 0.198 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.644 -6.785 1.481 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.059 -7.092 0.494 1.00 0.00 H new ATOM 0 HG SER A 15 -9.364 -7.141 -0.923 1.00 0.00 H new ATOM 185 N TYR A 16 -11.662 -5.254 3.349 1.00 0.00 N ATOM 186 CA TYR A 16 -12.669 -5.447 4.386 1.00 0.00 C ATOM 187 C TYR A 16 -12.898 -4.158 5.169 1.00 0.00 C ATOM 188 O TYR A 16 -13.920 -3.491 5.006 1.00 0.00 O ATOM 189 CB TYR A 16 -12.244 -6.566 5.338 1.00 0.00 C ATOM 190 CG TYR A 16 -13.304 -6.935 6.351 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.692 -6.038 7.338 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.919 -8.181 6.319 1.00 0.00 C ATOM 193 CE1 TYR A 16 -14.660 -6.372 8.266 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.888 -8.523 7.242 1.00 0.00 C ATOM 195 CZ TYR A 16 -15.255 -7.615 8.213 1.00 0.00 C ATOM 196 OH TYR A 16 -16.221 -7.951 9.135 1.00 0.00 O ATOM 0 H TYR A 16 -10.712 -5.137 3.700 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.604 -5.728 3.901 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.988 -7.450 4.754 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.341 -6.259 5.865 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.229 -5.063 7.381 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.634 -8.894 5.559 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.949 -5.664 9.028 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.356 -9.496 7.204 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.540 -8.861 8.958 1.00 0.00 H new ATOM 206 N CYS A 17 -11.938 -3.812 6.021 1.00 0.00 N ATOM 207 CA CYS A 17 -12.032 -2.603 6.830 1.00 0.00 C ATOM 208 C CYS A 17 -12.139 -1.364 5.947 1.00 0.00 C ATOM 209 O CYS A 17 -12.485 -0.280 6.418 1.00 0.00 O ATOM 210 CB CYS A 17 -10.815 -2.484 7.750 1.00 0.00 C ATOM 211 SG CYS A 17 -9.347 -1.760 6.950 1.00 0.00 S ATOM 0 H CYS A 17 -11.086 -4.353 6.169 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.934 -2.672 7.438 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.083 -1.874 8.613 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.559 -3.474 8.127 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.796 -2.644 6.173 1.00 0.00 H new ATOM 331 N ARG A 26 -0.843 -3.019 1.349 1.00 0.00 N ATOM 332 CA ARG A 26 -1.596 -4.106 0.734 1.00 0.00 C ATOM 333 C ARG A 26 -0.943 -5.453 1.027 1.00 0.00 C ATOM 334 O ARG A 26 0.130 -5.761 0.507 1.00 0.00 O ATOM 335 CB ARG A 26 -1.695 -3.893 -0.778 1.00 0.00 C ATOM 336 CG ARG A 26 -2.899 -4.572 -1.410 1.00 0.00 C ATOM 337 CD ARG A 26 -4.200 -3.911 -0.982 1.00 0.00 C ATOM 338 NE ARG A 26 -5.345 -4.418 -1.733 1.00 0.00 N ATOM 339 CZ ARG A 26 -5.690 -3.972 -2.936 1.00 0.00 C ATOM 340 NH1 ARG A 26 -4.982 -3.016 -3.521 1.00 0.00 N ATOM 341 NH2 ARG A 26 -6.746 -4.484 -3.556 1.00 0.00 N ATOM 0 HA ARG A 26 -2.599 -4.108 1.161 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.742 -2.824 -0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.787 -4.269 -1.250 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.811 -4.535 -2.496 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.914 -5.625 -1.127 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.360 -4.082 0.082 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.122 -2.833 -1.123 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.911 -5.155 -1.311 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.170 -2.621 -3.047 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.250 -2.676 -4.445 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.293 -5.220 -3.109 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.011 -4.142 -4.480 1.00 0.00 H new ATOM 355 N TYR A 27 -1.596 -6.252 1.864 1.00 0.00 N ATOM 356 CA TYR A 27 -1.078 -7.565 2.229 1.00 0.00 C ATOM 357 C TYR A 27 -1.963 -8.674 1.669 1.00 0.00 C ATOM 358 O TYR A 27 -3.103 -8.851 2.098 1.00 0.00 O ATOM 359 CB TYR A 27 -0.982 -7.693 3.750 1.00 0.00 C ATOM 360 CG TYR A 27 -0.086 -6.657 4.390 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.293 -6.709 4.230 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.618 -5.626 5.154 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.116 -5.765 4.813 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.197 -4.677 5.740 1.00 0.00 C ATOM 365 CZ TYR A 27 1.563 -4.751 5.566 1.00 0.00 C ATOM 366 OH TYR A 27 2.379 -3.808 6.149 1.00 0.00 O ATOM 0 H TYR A 27 -2.485 -6.013 2.302 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.082 -7.668 1.799 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.982 -7.610 4.177 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.610 -8.687 4.000 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.729 -7.501 3.640 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.687 -5.565 5.292 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.186 -5.821 4.680 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.233 -3.882 6.331 1.00 0.00 H new ATOM 0 HH TYR A 27 1.832 -3.163 6.644 1.00 0.00 H new ATOM 376 N ARG A 28 -1.428 -9.419 0.707 1.00 0.00 N ATOM 377 CA ARG A 28 -2.168 -10.512 0.086 1.00 0.00 C ATOM 378 C ARG A 28 -1.722 -11.859 0.648 1.00 0.00 C ATOM 379 O ARG A 28 -0.541 -12.204 0.598 1.00 0.00 O ATOM 380 CB ARG A 28 -1.973 -10.491 -1.431 1.00 0.00 C ATOM 381 CG ARG A 28 -3.048 -11.248 -2.194 1.00 0.00 C ATOM 382 CD ARG A 28 -2.831 -12.751 -2.118 1.00 0.00 C ATOM 383 NE ARG A 28 -3.328 -13.437 -3.308 1.00 0.00 N ATOM 384 CZ ARG A 28 -2.623 -13.574 -4.425 1.00 0.00 C ATOM 385 NH1 ARG A 28 -1.397 -13.077 -4.505 1.00 0.00 N ATOM 386 NH2 ARG A 28 -3.145 -14.211 -5.466 1.00 0.00 N ATOM 0 H ARG A 28 -0.485 -9.286 0.341 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.226 -10.376 0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.958 -9.456 -1.773 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.000 -10.920 -1.670 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.028 -11.000 -1.787 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.047 -10.931 -3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.768 -12.958 -1.998 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.334 -13.146 -1.235 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.268 -13.832 -3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.992 -12.587 -3.707 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.858 -13.184 -5.365 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.088 -14.595 -5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.603 -14.316 -6.324 1.00 0.00 H new ATOM 400 N CYS A 29 -2.674 -12.615 1.184 1.00 0.00 N ATOM 401 CA CYS A 29 -2.381 -13.923 1.757 1.00 0.00 C ATOM 402 C CYS A 29 -1.473 -14.730 0.833 1.00 0.00 C ATOM 403 O CYS A 29 -1.354 -14.428 -0.354 1.00 0.00 O ATOM 404 CB CYS A 29 -3.678 -14.692 2.015 1.00 0.00 C ATOM 405 SG CYS A 29 -3.436 -16.467 2.348 1.00 0.00 S ATOM 0 H CYS A 29 -3.656 -12.344 1.233 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.863 -13.770 2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.193 -14.241 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.332 -14.581 1.150 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.483 -17.129 1.954 1.00 0.00 H new ATOM 410 N GLN A 30 -0.837 -15.757 1.387 1.00 0.00 N ATOM 411 CA GLN A 30 0.060 -16.607 0.613 1.00 0.00 C ATOM 412 C GLN A 30 -0.718 -17.434 -0.405 1.00 0.00 C ATOM 413 O GLN A 30 -0.682 -17.154 -1.603 1.00 0.00 O ATOM 414 CB GLN A 30 0.850 -17.531 1.542 1.00 0.00 C ATOM 415 CG GLN A 30 1.788 -16.791 2.482 1.00 0.00 C ATOM 416 CD GLN A 30 2.903 -17.674 3.007 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.658 -18.774 3.503 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.137 -17.195 2.901 1.00 0.00 N ATOM 0 H GLN A 30 -0.926 -16.021 2.368 1.00 0.00 H new ATOM 0 HA GLN A 30 0.756 -15.963 0.075 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.151 -18.124 2.132 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.430 -18.230 0.939 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.221 -15.937 1.960 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.217 -16.395 3.322 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.294 -16.278 2.483 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.928 -17.744 3.238 1.00 0.00 H new ATOM 427 N GLN A 31 -1.419 -18.453 0.080 1.00 0.00 N ATOM 428 CA GLN A 31 -2.205 -19.322 -0.789 1.00 0.00 C ATOM 429 C GLN A 31 -3.698 -19.078 -0.596 1.00 0.00 C ATOM 430 O GLN A 31 -4.284 -19.505 0.399 1.00 0.00 O ATOM 431 CB GLN A 31 -1.876 -20.789 -0.511 1.00 0.00 C ATOM 432 CG GLN A 31 -2.088 -21.698 -1.711 1.00 0.00 C ATOM 433 CD GLN A 31 -1.059 -21.474 -2.802 1.00 0.00 C ATOM 434 OE1 GLN A 31 -0.504 -20.382 -2.933 1.00 0.00 O ATOM 435 NE2 GLN A 31 -0.799 -22.509 -3.592 1.00 0.00 N ATOM 0 H GLN A 31 -1.459 -18.698 1.069 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.948 -19.089 -1.822 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.838 -20.865 -0.187 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.494 -21.141 0.315 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.047 -22.738 -1.386 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.085 -21.530 -2.117 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.283 -23.395 -3.447 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.116 -22.418 -4.344 1.00 0.00 H new ATOM 444 N CYS A 32 -4.309 -18.388 -1.554 1.00 0.00 N ATOM 445 CA CYS A 32 -5.733 -18.086 -1.490 1.00 0.00 C ATOM 446 C CYS A 32 -6.203 -17.403 -2.772 1.00 0.00 C ATOM 447 O CYS A 32 -5.391 -16.971 -3.591 1.00 0.00 O ATOM 448 CB CYS A 32 -6.033 -17.194 -0.284 1.00 0.00 C ATOM 449 SG CYS A 32 -6.487 -18.109 1.224 1.00 0.00 S ATOM 0 H CYS A 32 -3.839 -18.028 -2.384 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.274 -19.026 -1.381 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.158 -16.580 -0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.845 -16.514 -0.542 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.703 -19.137 1.360 1.00 0.00 H new ATOM 454 N HIS A 33 -7.518 -17.310 -2.938 1.00 0.00 N ATOM 455 CA HIS A 33 -8.096 -16.679 -4.119 1.00 0.00 C ATOM 456 C HIS A 33 -8.005 -15.159 -4.023 1.00 0.00 C ATOM 457 O HIS A 33 -7.180 -14.533 -4.687 1.00 0.00 O ATOM 458 CB HIS A 33 -9.555 -17.104 -4.289 1.00 0.00 C ATOM 459 CG HIS A 33 -9.719 -18.404 -5.015 1.00 0.00 C ATOM 460 ND1 HIS A 33 -10.692 -19.327 -4.695 1.00 0.00 N ATOM 461 CD2 HIS A 33 -9.029 -18.931 -6.053 1.00 0.00 C ATOM 462 CE1 HIS A 33 -10.592 -20.367 -5.503 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.590 -20.152 -6.337 1.00 0.00 N ATOM 0 H HIS A 33 -8.203 -17.663 -2.270 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.527 -17.005 -4.989 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.018 -17.185 -3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.091 -16.325 -4.830 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.193 -18.476 -6.563 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.222 -21.244 -5.485 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.283 -20.789 -7.072 1.00 0.00 H new ATOM 471 N ASN A 34 -8.860 -14.571 -3.192 1.00 0.00 N ATOM 472 CA ASN A 34 -8.877 -13.125 -3.009 1.00 0.00 C ATOM 473 C ASN A 34 -8.893 -12.763 -1.527 1.00 0.00 C ATOM 474 O ASN A 34 -9.957 -12.602 -0.928 1.00 0.00 O ATOM 475 CB ASN A 34 -10.095 -12.516 -3.707 1.00 0.00 C ATOM 476 CG ASN A 34 -11.402 -13.085 -3.191 1.00 0.00 C ATOM 477 OD1 ASN A 34 -12.025 -12.521 -2.290 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.824 -14.208 -3.759 1.00 0.00 N ATOM 0 H ASN A 34 -9.550 -15.074 -2.635 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.969 -12.718 -3.454 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.090 -11.436 -3.563 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.023 -12.695 -4.780 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.697 -14.638 -3.452 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.276 -14.641 -4.502 1.00 0.00 H new ATOM 485 N TYR A 35 -7.708 -12.637 -0.941 1.00 0.00 N ATOM 486 CA TYR A 35 -7.585 -12.297 0.471 1.00 0.00 C ATOM 487 C TYR A 35 -6.557 -11.188 0.677 1.00 0.00 C ATOM 488 O TYR A 35 -5.352 -11.432 0.644 1.00 0.00 O ATOM 489 CB TYR A 35 -7.189 -13.531 1.282 1.00 0.00 C ATOM 490 CG TYR A 35 -7.713 -13.518 2.701 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.019 -13.898 2.984 1.00 0.00 C ATOM 492 CD2 TYR A 35 -6.901 -13.125 3.758 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.501 -13.886 4.278 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.375 -13.111 5.055 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.676 -13.492 5.311 1.00 0.00 C ATOM 496 OH TYR A 35 -9.152 -13.480 6.601 1.00 0.00 O ATOM 0 H TYR A 35 -6.818 -12.765 -1.423 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.554 -11.938 0.818 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.559 -14.422 0.775 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.102 -13.606 1.306 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.668 -14.208 2.178 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.882 -12.825 3.562 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.519 -14.184 4.480 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.730 -12.803 5.865 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.130 -13.539 6.589 1.00 0.00 H new ATOM 506 N GLN A 36 -7.045 -9.970 0.889 1.00 0.00 N ATOM 507 CA GLN A 36 -6.170 -8.823 1.100 1.00 0.00 C ATOM 508 C GLN A 36 -6.488 -8.131 2.422 1.00 0.00 C ATOM 509 O GLN A 36 -7.649 -8.046 2.826 1.00 0.00 O ATOM 510 CB GLN A 36 -6.307 -7.831 -0.055 1.00 0.00 C ATOM 511 CG GLN A 36 -5.338 -8.090 -1.198 1.00 0.00 C ATOM 512 CD GLN A 36 -5.838 -7.544 -2.521 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.980 -7.096 -2.630 1.00 0.00 O ATOM 514 NE2 GLN A 36 -4.983 -7.578 -3.536 1.00 0.00 N ATOM 0 H GLN A 36 -8.041 -9.752 0.919 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.142 -9.184 1.139 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.327 -7.871 -0.438 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.148 -6.821 0.323 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.375 -7.637 -0.963 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.171 -9.163 -1.292 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.046 -7.958 -3.401 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.263 -7.224 -4.451 1.00 0.00 H new ATOM 523 N LEU A 37 -5.452 -7.639 3.091 1.00 0.00 N ATOM 524 CA LEU A 37 -5.621 -6.954 4.368 1.00 0.00 C ATOM 525 C LEU A 37 -4.533 -5.905 4.571 1.00 0.00 C ATOM 526 O LEU A 37 -3.458 -5.986 3.976 1.00 0.00 O ATOM 527 CB LEU A 37 -5.595 -7.963 5.517 1.00 0.00 C ATOM 528 CG LEU A 37 -6.664 -9.055 5.477 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.424 -10.078 6.577 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.053 -8.447 5.606 1.00 0.00 C ATOM 0 H LEU A 37 -4.486 -7.701 2.771 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.587 -6.450 4.358 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.616 -8.442 5.531 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.697 -7.417 6.455 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.600 -9.564 4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.195 -10.847 6.533 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.445 -10.537 6.440 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.460 -9.584 7.548 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.801 -9.239 5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.129 -7.912 6.553 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.225 -7.754 4.782 1.00 0.00 H new ATOM 542 N CYS A 38 -4.818 -4.921 5.418 1.00 0.00 N ATOM 543 CA CYS A 38 -3.864 -3.856 5.702 1.00 0.00 C ATOM 544 C CYS A 38 -3.116 -4.129 7.005 1.00 0.00 C ATOM 545 O CYS A 38 -3.392 -5.109 7.695 1.00 0.00 O ATOM 546 CB CYS A 38 -4.582 -2.508 5.787 1.00 0.00 C ATOM 547 SG CYS A 38 -5.757 -2.377 7.173 1.00 0.00 S ATOM 0 H CYS A 38 -5.702 -4.839 5.920 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.141 -3.824 4.887 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.838 -1.717 5.880 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.117 -2.334 4.853 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.951 -2.151 6.710 1.00 0.00 H new ATOM 552 N GLN A 39 -2.170 -3.255 7.332 1.00 0.00 N ATOM 553 CA GLN A 39 -1.383 -3.402 8.550 1.00 0.00 C ATOM 554 C GLN A 39 -2.280 -3.724 9.742 1.00 0.00 C ATOM 555 O GLN A 39 -2.008 -4.653 10.502 1.00 0.00 O ATOM 556 CB GLN A 39 -0.588 -2.125 8.826 1.00 0.00 C ATOM 557 CG GLN A 39 0.641 -2.349 9.693 1.00 0.00 C ATOM 558 CD GLN A 39 1.128 -1.075 10.355 1.00 0.00 C ATOM 559 OE1 GLN A 39 0.332 -0.268 10.837 1.00 0.00 O ATOM 560 NE2 GLN A 39 2.442 -0.887 10.382 1.00 0.00 N ATOM 0 H GLN A 39 -1.930 -2.438 6.771 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.689 -4.230 8.406 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.278 -1.688 7.877 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.239 -1.400 9.314 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.410 -3.087 10.461 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.442 -2.765 9.081 1.00 0.00 H new ATOM 0 HE21 GLN A 39 3.065 -1.582 9.971 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.828 -0.048 10.814 1.00 0.00 H new ATOM 569 N ASP A 40 -3.348 -2.950 9.897 1.00 0.00 N ATOM 570 CA ASP A 40 -4.286 -3.154 10.996 1.00 0.00 C ATOM 571 C ASP A 40 -4.953 -4.522 10.895 1.00 0.00 C ATOM 572 O ASP A 40 -4.771 -5.379 11.760 1.00 0.00 O ATOM 573 CB ASP A 40 -5.348 -2.053 10.999 1.00 0.00 C ATOM 574 CG ASP A 40 -4.871 -0.790 11.688 1.00 0.00 C ATOM 575 OD1 ASP A 40 -4.150 0.002 11.044 1.00 0.00 O ATOM 576 OD2 ASP A 40 -5.219 -0.592 12.871 1.00 0.00 O ATOM 0 H ASP A 40 -3.586 -2.176 9.277 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.727 -3.111 11.931 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.628 -1.819 9.972 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.245 -2.419 11.498 1.00 0.00 H new ATOM 581 N CYS A 41 -5.728 -4.719 9.834 1.00 0.00 N ATOM 582 CA CYS A 41 -6.424 -5.982 9.619 1.00 0.00 C ATOM 583 C CYS A 41 -5.547 -7.163 10.024 1.00 0.00 C ATOM 584 O CYS A 41 -5.973 -8.036 10.780 1.00 0.00 O ATOM 585 CB CYS A 41 -6.837 -6.118 8.152 1.00 0.00 C ATOM 586 SG CYS A 41 -8.337 -5.184 7.712 1.00 0.00 S ATOM 0 H CYS A 41 -5.890 -4.020 9.109 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.318 -5.986 10.243 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.014 -5.781 7.521 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.000 -7.172 7.928 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.187 -4.650 6.536 1.00 0.00 H new ATOM 591 N PHE A 42 -4.319 -7.182 9.517 1.00 0.00 N ATOM 592 CA PHE A 42 -3.381 -8.255 9.824 1.00 0.00 C ATOM 593 C PHE A 42 -3.103 -8.321 11.323 1.00 0.00 C ATOM 594 O PHE A 42 -3.374 -9.332 11.972 1.00 0.00 O ATOM 595 CB PHE A 42 -2.071 -8.052 9.059 1.00 0.00 C ATOM 596 CG PHE A 42 -1.169 -9.252 9.085 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.642 -10.499 8.709 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.152 -9.134 9.486 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.815 -11.606 8.732 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.984 -10.237 9.511 1.00 0.00 C ATOM 601 CZ PHE A 42 0.501 -11.474 9.133 1.00 0.00 C ATOM 0 H PHE A 42 -3.950 -6.466 8.891 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.832 -9.198 9.513 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.300 -7.802 8.023 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.540 -7.200 9.483 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.669 -10.607 8.394 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.536 -8.169 9.782 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.196 -12.572 8.437 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.012 -10.132 9.826 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.150 -12.337 9.151 1.00 0.00 H new ATOM 611 N TRP A 43 -2.559 -7.238 11.866 1.00 0.00 N ATOM 612 CA TRP A 43 -2.243 -7.172 13.288 1.00 0.00 C ATOM 613 C TRP A 43 -3.380 -7.748 14.126 1.00 0.00 C ATOM 614 O TRP A 43 -3.145 -8.484 15.084 1.00 0.00 O ATOM 615 CB TRP A 43 -1.968 -5.726 13.704 1.00 0.00 C ATOM 616 CG TRP A 43 -0.576 -5.271 13.387 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.077 -5.399 12.194 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.335 -4.617 14.277 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.339 -4.864 12.289 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.521 -4.377 13.556 1.00 0.00 C ATOM 621 CE3 TRP A 43 0.264 -4.208 15.611 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.625 -3.748 14.127 1.00 0.00 C ATOM 623 CZ3 TRP A 43 1.360 -3.585 16.177 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.528 -3.359 15.435 1.00 0.00 C ATOM 0 H TRP A 43 -2.328 -6.393 11.343 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.348 -7.769 13.464 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.680 -5.070 13.203 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.140 -5.625 14.776 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.338 -5.854 11.307 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.028 -4.834 11.538 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.632 -4.376 16.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.526 -3.574 13.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.316 -3.267 17.208 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.367 -2.868 15.905 1.00 0.00 H new ATOM 635 N ARG A 44 -4.611 -7.407 13.758 1.00 0.00 N ATOM 636 CA ARG A 44 -5.784 -7.890 14.477 1.00 0.00 C ATOM 637 C ARG A 44 -6.010 -9.376 14.213 1.00 0.00 C ATOM 638 O ARG A 44 -6.393 -10.126 15.110 1.00 0.00 O ATOM 639 CB ARG A 44 -7.023 -7.094 14.067 1.00 0.00 C ATOM 640 CG ARG A 44 -6.924 -5.609 14.378 1.00 0.00 C ATOM 641 CD ARG A 44 -8.235 -4.892 14.095 1.00 0.00 C ATOM 642 NE ARG A 44 -9.237 -5.157 15.124 1.00 0.00 N ATOM 643 CZ ARG A 44 -10.248 -4.339 15.393 1.00 0.00 C ATOM 644 NH1 ARG A 44 -10.392 -3.211 14.712 1.00 0.00 N ATOM 645 NH2 ARG A 44 -11.119 -4.650 16.345 1.00 0.00 N ATOM 0 H ARG A 44 -4.822 -6.799 12.967 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.608 -7.751 15.544 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.189 -7.222 12.997 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.894 -7.506 14.577 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.652 -5.473 15.425 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.128 -5.163 13.781 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.055 -3.819 14.032 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.619 -5.208 13.125 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.156 -6.017 15.666 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -9.725 -2.969 13.979 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -11.170 -2.585 14.921 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -11.012 -5.518 16.870 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.895 -4.021 16.551 1.00 0.00 H new ATOM 659 N GLY A 45 -5.769 -9.795 12.974 1.00 0.00 N ATOM 660 CA GLY A 45 -5.953 -11.189 12.613 1.00 0.00 C ATOM 661 C GLY A 45 -7.304 -11.450 11.978 1.00 0.00 C ATOM 662 O GLY A 45 -8.337 -11.365 12.643 1.00 0.00 O ATOM 0 H GLY A 45 -5.450 -9.194 12.214 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.166 -11.489 11.921 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.848 -11.809 13.504 1.00 0.00 H new ATOM 666 N HIS A 46 -7.299 -11.768 10.687 1.00 0.00 N ATOM 667 CA HIS A 46 -8.534 -12.041 9.962 1.00 0.00 C ATOM 668 C HIS A 46 -8.508 -13.439 9.351 1.00 0.00 C ATOM 669 O HIS A 46 -7.459 -13.919 8.921 1.00 0.00 O ATOM 670 CB HIS A 46 -8.749 -10.997 8.866 1.00 0.00 C ATOM 671 CG HIS A 46 -9.509 -9.792 9.328 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.150 -8.930 8.464 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.729 -9.307 10.573 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.731 -7.966 9.157 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.491 -8.173 10.439 1.00 0.00 N ATOM 0 H HIS A 46 -6.453 -11.843 10.122 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.361 -11.988 10.670 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.779 -10.680 8.482 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.285 -11.458 8.036 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.372 -9.733 11.499 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.304 -7.149 8.745 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.819 -7.585 11.206 1.00 0.00 H new ATOM 683 N ALA A 47 -9.667 -14.087 9.318 1.00 0.00 N ATOM 684 CA ALA A 47 -9.777 -15.429 8.759 1.00 0.00 C ATOM 685 C ALA A 47 -11.229 -15.892 8.723 1.00 0.00 C ATOM 686 O ALA A 47 -12.137 -15.148 9.091 1.00 0.00 O ATOM 687 CB ALA A 47 -8.929 -16.406 9.561 1.00 0.00 C ATOM 0 H ALA A 47 -10.544 -13.704 9.672 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.407 -15.400 7.734 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.021 -17.404 9.133 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.886 -16.092 9.530 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.273 -16.422 10.595 1.00 0.00 H new ATOM 693 N GLY A 48 -11.441 -17.126 8.276 1.00 0.00 N ATOM 694 CA GLY A 48 -12.786 -17.667 8.199 1.00 0.00 C ATOM 695 C GLY A 48 -12.811 -19.087 7.670 1.00 0.00 C ATOM 696 O GLY A 48 -11.770 -19.649 7.332 1.00 0.00 O ATOM 0 H GLY A 48 -10.705 -17.761 7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.241 -17.644 9.189 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.393 -17.032 7.554 1.00 0.00 H new ATOM 700 N GLY A 49 -14.004 -19.670 7.599 1.00 0.00 N ATOM 701 CA GLY A 49 -14.137 -21.029 7.108 1.00 0.00 C ATOM 702 C GLY A 49 -13.190 -21.328 5.963 1.00 0.00 C ATOM 703 O GLY A 49 -12.788 -22.474 5.763 1.00 0.00 O ATOM 0 H GLY A 49 -14.880 -19.225 7.873 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.947 -21.727 7.924 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.163 -21.194 6.779 1.00 0.00 H new ATOM 707 N SER A 50 -12.834 -20.294 5.207 1.00 0.00 N ATOM 708 CA SER A 50 -11.933 -20.452 4.071 1.00 0.00 C ATOM 709 C SER A 50 -10.492 -20.156 4.476 1.00 0.00 C ATOM 710 O SER A 50 -9.672 -21.066 4.605 1.00 0.00 O ATOM 711 CB SER A 50 -12.353 -19.527 2.927 1.00 0.00 C ATOM 712 OG SER A 50 -11.582 -19.773 1.764 1.00 0.00 O ATOM 0 H SER A 50 -13.156 -19.338 5.361 1.00 0.00 H new ATOM 0 HA SER A 50 -11.992 -21.486 3.733 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.410 -19.675 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.234 -18.488 3.233 1.00 0.00 H new ATOM 0 HG SER A 50 -11.871 -19.171 1.047 1.00 0.00 H new ATOM 718 N HIS A 51 -10.191 -18.877 4.676 1.00 0.00 N ATOM 719 CA HIS A 51 -8.849 -18.460 5.067 1.00 0.00 C ATOM 720 C HIS A 51 -8.529 -18.921 6.486 1.00 0.00 C ATOM 721 O HIS A 51 -9.423 -19.062 7.320 1.00 0.00 O ATOM 722 CB HIS A 51 -8.716 -16.940 4.970 1.00 0.00 C ATOM 723 CG HIS A 51 -7.363 -16.431 5.362 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.903 -15.960 6.544 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.300 -16.366 4.486 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.584 -15.623 6.363 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.245 -15.878 5.113 1.00 0.00 N flip ATOM 0 H HIS A 51 -10.858 -18.112 4.574 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.137 -18.924 4.384 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.930 -16.629 3.947 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.468 -16.476 5.608 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.326 -16.667 3.449 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.930 -15.216 7.120 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.325 -15.724 4.701 1.00 0.00 H new ATOM 735 N SER A 52 -7.247 -19.154 6.752 1.00 0.00 N ATOM 736 CA SER A 52 -6.810 -19.603 8.069 1.00 0.00 C ATOM 737 C SER A 52 -5.931 -18.550 8.738 1.00 0.00 C ATOM 738 O SER A 52 -5.007 -18.017 8.125 1.00 0.00 O ATOM 739 CB SER A 52 -6.045 -20.923 7.953 1.00 0.00 C ATOM 740 OG SER A 52 -5.495 -21.305 9.201 1.00 0.00 O ATOM 0 H SER A 52 -6.494 -19.039 6.074 1.00 0.00 H new ATOM 0 HA SER A 52 -7.696 -19.757 8.686 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.714 -21.704 7.593 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.248 -20.821 7.217 1.00 0.00 H new ATOM 0 HG SER A 52 -5.013 -22.152 9.100 1.00 0.00 H new ATOM 746 N ASN A 53 -6.227 -18.257 10.000 1.00 0.00 N ATOM 747 CA ASN A 53 -5.464 -17.268 10.753 1.00 0.00 C ATOM 748 C ASN A 53 -3.966 -17.527 10.631 1.00 0.00 C ATOM 749 O ASN A 53 -3.153 -16.623 10.821 1.00 0.00 O ATOM 750 CB ASN A 53 -5.878 -17.288 12.226 1.00 0.00 C ATOM 751 CG ASN A 53 -5.471 -18.572 12.923 1.00 0.00 C ATOM 752 OD1 ASN A 53 -5.484 -19.648 12.325 1.00 0.00 O ATOM 753 ND2 ASN A 53 -5.106 -18.464 14.195 1.00 0.00 N ATOM 0 H ASN A 53 -6.989 -18.690 10.522 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.679 -16.285 10.335 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.425 -16.440 12.739 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.959 -17.165 12.299 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.821 -19.293 14.716 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.110 -17.552 14.651 1.00 0.00 H new ATOM 760 N GLN A 54 -3.610 -18.767 10.311 1.00 0.00 N ATOM 761 CA GLN A 54 -2.209 -19.145 10.163 1.00 0.00 C ATOM 762 C GLN A 54 -1.647 -18.643 8.837 1.00 0.00 C ATOM 763 O GLN A 54 -0.473 -18.284 8.745 1.00 0.00 O ATOM 764 CB GLN A 54 -2.056 -20.664 10.254 1.00 0.00 C ATOM 765 CG GLN A 54 -1.925 -21.179 11.678 1.00 0.00 C ATOM 766 CD GLN A 54 -1.401 -22.600 11.739 1.00 0.00 C ATOM 767 OE1 GLN A 54 -0.834 -23.107 10.771 1.00 0.00 O ATOM 768 NE2 GLN A 54 -1.588 -23.252 12.881 1.00 0.00 N ATOM 0 H GLN A 54 -4.271 -19.526 10.149 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.646 -18.682 10.973 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.919 -21.136 9.784 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.177 -20.967 9.685 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.256 -20.525 12.237 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.898 -21.133 12.168 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.063 -22.793 13.658 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -1.256 -24.211 12.981 1.00 0.00 H new ATOM 777 N HIS A 55 -2.493 -18.621 7.812 1.00 0.00 N ATOM 778 CA HIS A 55 -2.080 -18.163 6.490 1.00 0.00 C ATOM 779 C HIS A 55 -1.343 -16.830 6.583 1.00 0.00 C ATOM 780 O HIS A 55 -1.877 -15.850 7.101 1.00 0.00 O ATOM 781 CB HIS A 55 -3.296 -18.024 5.573 1.00 0.00 C ATOM 782 CG HIS A 55 -3.706 -19.310 4.924 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.618 -19.375 3.892 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.322 -20.586 5.165 1.00 0.00 C ATOM 785 CE1 HIS A 55 -4.779 -20.634 3.527 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.003 -21.389 4.284 1.00 0.00 N ATOM 0 H HIS A 55 -3.468 -18.915 7.871 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.401 -18.905 6.071 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.134 -17.635 6.151 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.075 -17.290 4.798 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.094 -18.575 3.475 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -2.612 -20.911 5.911 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.433 -20.986 2.743 1.00 0.00 H new ATOM 794 N GLN A 56 -0.114 -16.803 6.077 1.00 0.00 N ATOM 795 CA GLN A 56 0.696 -15.591 6.104 1.00 0.00 C ATOM 796 C GLN A 56 0.274 -14.629 4.998 1.00 0.00 C ATOM 797 O GLN A 56 -0.364 -15.029 4.025 1.00 0.00 O ATOM 798 CB GLN A 56 2.178 -15.939 5.957 1.00 0.00 C ATOM 799 CG GLN A 56 3.101 -14.740 6.098 1.00 0.00 C ATOM 800 CD GLN A 56 3.072 -14.142 7.491 1.00 0.00 C ATOM 801 OE1 GLN A 56 2.447 -14.688 8.401 1.00 0.00 O ATOM 802 NE2 GLN A 56 3.749 -13.013 7.665 1.00 0.00 N ATOM 0 H GLN A 56 0.342 -17.606 5.644 1.00 0.00 H new ATOM 0 HA GLN A 56 0.539 -15.101 7.065 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.444 -16.682 6.708 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.340 -16.399 4.982 1.00 0.00 H new ATOM 0 HG2 GLN A 56 4.121 -15.041 5.857 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.814 -13.978 5.373 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.253 -12.595 6.883 1.00 0.00 H new ATOM 0 HE22 GLN A 56 3.765 -12.564 8.581 1.00 0.00 H new ATOM 811 N MET A 57 0.636 -13.360 5.154 1.00 0.00 N ATOM 812 CA MET A 57 0.295 -12.342 4.167 1.00 0.00 C ATOM 813 C MET A 57 1.554 -11.711 3.581 1.00 0.00 C ATOM 814 O MET A 57 2.474 -11.342 4.311 1.00 0.00 O ATOM 815 CB MET A 57 -0.583 -11.261 4.800 1.00 0.00 C ATOM 816 CG MET A 57 -1.722 -11.818 5.640 1.00 0.00 C ATOM 817 SD MET A 57 -3.046 -12.519 4.637 1.00 0.00 S ATOM 818 CE MET A 57 -3.999 -11.050 4.259 1.00 0.00 C ATOM 0 H MET A 57 1.165 -13.012 5.954 1.00 0.00 H new ATOM 0 HA MET A 57 -0.259 -12.824 3.361 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.038 -10.619 5.425 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.997 -10.633 4.011 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.333 -12.585 6.309 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.128 -11.024 6.267 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.022 -11.178 4.614 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.549 -10.188 4.752 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.007 -10.889 3.181 1.00 0.00 H new ATOM 828 N LYS A 58 1.589 -11.590 2.258 1.00 0.00 N ATOM 829 CA LYS A 58 2.734 -11.003 1.573 1.00 0.00 C ATOM 830 C LYS A 58 2.510 -9.517 1.313 1.00 0.00 C ATOM 831 O LYS A 58 1.390 -9.089 1.035 1.00 0.00 O ATOM 832 CB LYS A 58 2.991 -11.730 0.251 1.00 0.00 C ATOM 833 CG LYS A 58 3.359 -13.193 0.422 1.00 0.00 C ATOM 834 CD LYS A 58 4.782 -13.355 0.929 1.00 0.00 C ATOM 835 CE LYS A 58 5.799 -13.057 -0.161 1.00 0.00 C ATOM 836 NZ LYS A 58 5.733 -14.050 -1.268 1.00 0.00 N ATOM 0 H LYS A 58 0.837 -11.891 1.639 1.00 0.00 H new ATOM 0 HA LYS A 58 3.606 -11.113 2.217 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.099 -11.659 -0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.794 -11.222 -0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.667 -13.664 1.121 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.250 -13.710 -0.531 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.947 -12.687 1.774 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.926 -14.372 1.294 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.623 -12.058 -0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.801 -13.057 0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.610 -14.008 -1.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.620 -15.005 -0.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.922 -13.832 -1.882 1.00 0.00 H new ATOM 850 N GLU A 59 3.582 -8.736 1.405 1.00 0.00 N ATOM 851 CA GLU A 59 3.500 -7.298 1.179 1.00 0.00 C ATOM 852 C GLU A 59 3.562 -6.977 -0.312 1.00 0.00 C ATOM 853 O GLU A 59 4.398 -7.513 -1.039 1.00 0.00 O ATOM 854 CB GLU A 59 4.633 -6.579 1.914 1.00 0.00 C ATOM 855 CG GLU A 59 6.020 -7.016 1.471 1.00 0.00 C ATOM 856 CD GLU A 59 7.096 -6.017 1.852 1.00 0.00 C ATOM 857 OE1 GLU A 59 7.132 -4.925 1.247 1.00 0.00 O ATOM 858 OE2 GLU A 59 7.901 -6.328 2.754 1.00 0.00 O ATOM 0 H GLU A 59 4.516 -9.075 1.634 1.00 0.00 H new ATOM 0 HA GLU A 59 2.544 -6.949 1.569 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.532 -5.505 1.757 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.530 -6.756 2.985 1.00 0.00 H new ATOM 0 HG2 GLU A 59 6.252 -7.983 1.918 1.00 0.00 H new ATOM 0 HG3 GLU A 59 6.025 -7.155 0.390 1.00 0.00 H new