USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 451 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 18 TYR OH : rot -40:sc= 0.18 USER MOD Set 1.2: A 75 GLN : amide:sc= 0.174 X(o=0.35,f=0.64) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0.429 X(o=0.43,f=-0.001) USER MOD Single : A 26 THR OG1 : rot 127:sc= -0.269 USER MOD Single : A 38 ASN : amide:sc=-0.00316 X(o=-0.0032,f=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.35 K(o=-1.4,f=-9.9!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HE2:sc= -2.2! C(o=-2.2!,f=-3.6!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 57:sc= -0.0652 USER MOD Single : A 58 GLN : amide:sc= -0.382 K(o=-0.38,f=-3.9!) USER MOD Single : A 70 GLN : amide:sc= -2.82! C(o=-2.8!,f=-1.7!) USER MOD Single : A 76 THR OG1 : rot -73:sc= 0.864 USER MOD ----------------------------------------------------------------- ATOM 197 N CYS A 14 -2.448 5.621 2.613 1.00 0.00 N ATOM 198 CA CYS A 14 -1.313 5.734 3.535 1.00 0.00 C ATOM 199 C CYS A 14 -0.807 7.166 3.657 1.00 0.00 C ATOM 200 O CYS A 14 -0.274 7.734 2.703 1.00 0.00 O ATOM 201 CB CYS A 14 -0.171 4.816 3.083 1.00 0.00 C ATOM 202 SG CYS A 14 0.431 5.141 1.395 1.00 0.00 S ATOM 0 HA CYS A 14 -1.667 5.426 4.519 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.661 4.921 3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.508 3.781 3.143 1.00 0.00 H new ATOM 207 N SER A 15 -0.983 7.746 4.839 1.00 0.00 N ATOM 208 CA SER A 15 -0.540 9.113 5.086 1.00 0.00 C ATOM 209 C SER A 15 0.839 9.087 5.723 1.00 0.00 C ATOM 210 O SER A 15 1.016 8.559 6.822 1.00 0.00 O ATOM 211 CB SER A 15 -1.527 9.861 5.988 1.00 0.00 C ATOM 212 OG SER A 15 -2.867 9.560 5.640 1.00 0.00 O ATOM 0 H SER A 15 -1.427 7.293 5.638 1.00 0.00 H new ATOM 0 HA SER A 15 -0.494 9.642 4.134 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.349 9.591 7.029 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.359 10.935 5.904 1.00 0.00 H new ATOM 0 HG SER A 15 -3.476 10.049 6.232 1.00 0.00 H new ATOM 218 N GLY A 16 1.811 9.658 5.030 1.00 0.00 N ATOM 219 CA GLY A 16 3.165 9.644 5.520 1.00 0.00 C ATOM 220 C GLY A 16 4.167 10.174 4.523 1.00 0.00 C ATOM 221 O GLY A 16 3.811 10.792 3.520 1.00 0.00 O ATOM 0 H GLY A 16 1.682 10.131 4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.220 10.239 6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.436 8.623 5.789 1.00 0.00 H new ATOM 225 N LEU A 17 5.429 9.916 4.823 1.00 0.00 N ATOM 226 CA LEU A 17 6.537 10.306 3.968 1.00 0.00 C ATOM 227 C LEU A 17 6.362 9.736 2.565 1.00 0.00 C ATOM 228 O LEU A 17 6.673 10.393 1.571 1.00 0.00 O ATOM 229 CB LEU A 17 7.845 9.788 4.581 1.00 0.00 C ATOM 230 CG LEU A 17 9.123 10.487 4.120 1.00 0.00 C ATOM 231 CD1 LEU A 17 9.475 10.098 2.691 1.00 0.00 C ATOM 232 CD2 LEU A 17 8.956 11.988 4.248 1.00 0.00 C ATOM 0 H LEU A 17 5.715 9.427 5.671 1.00 0.00 H new ATOM 0 HA LEU A 17 6.565 11.393 3.893 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.776 9.878 5.665 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.934 8.725 4.355 1.00 0.00 H new ATOM 0 HG LEU A 17 9.948 10.167 4.757 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.389 10.610 2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.627 9.020 2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.661 10.385 2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.869 12.485 3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.121 12.315 3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.758 12.245 5.289 1.00 0.00 H new ATOM 244 N TYR A 18 5.843 8.516 2.491 1.00 0.00 N ATOM 245 CA TYR A 18 5.661 7.844 1.207 1.00 0.00 C ATOM 246 C TYR A 18 4.373 8.280 0.514 1.00 0.00 C ATOM 247 O TYR A 18 4.338 8.474 -0.702 1.00 0.00 O ATOM 248 CB TYR A 18 5.637 6.338 1.450 1.00 0.00 C ATOM 249 CG TYR A 18 6.097 5.944 2.837 1.00 0.00 C ATOM 250 CD1 TYR A 18 7.444 5.956 3.169 1.00 0.00 C ATOM 251 CD2 TYR A 18 5.181 5.568 3.816 1.00 0.00 C ATOM 252 CE1 TYR A 18 7.871 5.605 4.434 1.00 0.00 C ATOM 253 CE2 TYR A 18 5.602 5.216 5.085 1.00 0.00 C ATOM 254 CZ TYR A 18 6.946 5.236 5.389 1.00 0.00 C ATOM 255 OH TYR A 18 7.369 4.886 6.650 1.00 0.00 O ATOM 0 H TYR A 18 5.542 7.973 3.300 1.00 0.00 H new ATOM 0 HA TYR A 18 6.487 8.115 0.550 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.624 5.969 1.293 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.273 5.848 0.712 1.00 0.00 H new ATOM 0 HD1 TYR A 18 8.171 6.245 2.425 1.00 0.00 H new ATOM 0 HD2 TYR A 18 4.127 5.551 3.581 1.00 0.00 H new ATOM 0 HE1 TYR A 18 8.924 5.619 4.675 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.881 4.927 5.835 1.00 0.00 H new ATOM 0 HH TYR A 18 8.191 4.356 6.584 1.00 0.00 H new ATOM 265 N GLY A 19 3.339 8.447 1.312 1.00 0.00 N ATOM 266 CA GLY A 19 2.050 8.927 0.828 1.00 0.00 C ATOM 267 C GLY A 19 1.419 8.100 -0.291 1.00 0.00 C ATOM 268 O GLY A 19 0.260 8.329 -0.635 1.00 0.00 O ATOM 0 H GLY A 19 3.362 8.256 2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.356 8.960 1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.172 9.951 0.475 1.00 0.00 H new ATOM 272 N THR A 20 2.154 7.144 -0.866 1.00 0.00 N ATOM 273 CA THR A 20 1.616 6.347 -1.968 1.00 0.00 C ATOM 274 C THR A 20 1.342 4.904 -1.564 1.00 0.00 C ATOM 275 O THR A 20 2.239 4.187 -1.122 1.00 0.00 O ATOM 276 CB THR A 20 2.562 6.345 -3.181 1.00 0.00 C ATOM 277 OG1 THR A 20 2.924 7.687 -3.526 1.00 0.00 O ATOM 278 CG2 THR A 20 1.896 5.674 -4.374 1.00 0.00 C ATOM 0 H THR A 20 3.107 6.907 -0.592 1.00 0.00 H new ATOM 0 HA THR A 20 0.673 6.821 -2.238 1.00 0.00 H new ATOM 0 HB THR A 20 3.460 5.786 -2.916 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.528 7.675 -4.298 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.579 5.681 -5.224 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.645 4.644 -4.119 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.987 6.215 -4.635 1.00 0.00 H new ATOM 286 N ALA A 21 0.095 4.485 -1.743 1.00 0.00 N ATOM 287 CA ALA A 21 -0.323 3.129 -1.407 1.00 0.00 C ATOM 288 C ALA A 21 -0.072 2.179 -2.576 1.00 0.00 C ATOM 289 O ALA A 21 -0.831 2.162 -3.544 1.00 0.00 O ATOM 290 CB ALA A 21 -1.797 3.121 -1.022 1.00 0.00 C ATOM 0 H ALA A 21 -0.650 5.070 -2.122 1.00 0.00 H new ATOM 0 HA ALA A 21 0.267 2.783 -0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.102 2.105 -0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.951 3.769 -0.159 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.394 3.484 -1.859 1.00 0.00 H new ATOM 296 N GLN A 22 0.996 1.388 -2.478 1.00 0.00 N ATOM 297 CA GLN A 22 1.346 0.441 -3.532 1.00 0.00 C ATOM 298 C GLN A 22 1.478 -0.969 -2.971 1.00 0.00 C ATOM 299 O GLN A 22 1.122 -1.226 -1.821 1.00 0.00 O ATOM 300 CB GLN A 22 2.654 0.855 -4.211 1.00 0.00 C ATOM 301 CG GLN A 22 2.589 2.215 -4.890 1.00 0.00 C ATOM 302 CD GLN A 22 1.812 2.182 -6.192 1.00 0.00 C ATOM 303 OE1 GLN A 22 2.377 1.941 -7.259 1.00 0.00 O ATOM 304 NE2 GLN A 22 0.510 2.427 -6.111 1.00 0.00 N ATOM 0 H GLN A 22 1.632 1.385 -1.680 1.00 0.00 H new ATOM 0 HA GLN A 22 0.545 0.448 -4.271 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.450 0.868 -3.467 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.922 0.102 -4.952 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.126 2.933 -4.213 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.602 2.568 -5.085 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.083 2.622 -5.205 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.064 2.420 -6.954 1.00 0.00 H new ATOM 313 N CYS A 23 1.992 -1.881 -3.789 1.00 0.00 N ATOM 314 CA CYS A 23 2.168 -3.265 -3.376 1.00 0.00 C ATOM 315 C CYS A 23 3.438 -3.852 -3.979 1.00 0.00 C ATOM 316 O CYS A 23 3.591 -3.894 -5.201 1.00 0.00 O ATOM 317 CB CYS A 23 0.956 -4.093 -3.797 1.00 0.00 C ATOM 318 SG CYS A 23 0.640 -5.535 -2.735 1.00 0.00 S ATOM 0 H CYS A 23 2.294 -1.684 -4.743 1.00 0.00 H new ATOM 0 HA CYS A 23 2.260 -3.292 -2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.074 -3.453 -3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.100 -4.434 -4.822 1.00 0.00 H new ATOM 323 N CYS A 24 4.345 -4.306 -3.121 1.00 0.00 N ATOM 324 CA CYS A 24 5.603 -4.883 -3.580 1.00 0.00 C ATOM 325 C CYS A 24 5.977 -6.116 -2.760 1.00 0.00 C ATOM 326 O CYS A 24 5.489 -6.307 -1.646 1.00 0.00 O ATOM 327 CB CYS A 24 6.720 -3.841 -3.496 1.00 0.00 C ATOM 328 SG CYS A 24 7.793 -3.780 -4.968 1.00 0.00 S ATOM 0 H CYS A 24 4.233 -4.286 -2.107 1.00 0.00 H new ATOM 0 HA CYS A 24 5.475 -5.191 -4.618 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.274 -2.858 -3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.334 -4.052 -2.620 1.00 0.00 H new ATOM 333 N ALA A 25 6.845 -6.947 -3.329 1.00 0.00 N ATOM 334 CA ALA A 25 7.296 -8.166 -2.672 1.00 0.00 C ATOM 335 C ALA A 25 8.521 -7.896 -1.807 1.00 0.00 C ATOM 336 O ALA A 25 9.146 -6.841 -1.910 1.00 0.00 O ATOM 337 CB ALA A 25 7.605 -9.236 -3.708 1.00 0.00 C ATOM 0 H ALA A 25 7.252 -6.795 -4.252 1.00 0.00 H new ATOM 0 HA ALA A 25 6.495 -8.523 -2.024 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.941 -10.143 -3.205 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.707 -9.453 -4.286 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.389 -8.880 -4.376 1.00 0.00 H new ATOM 343 N THR A 26 8.858 -8.859 -0.955 1.00 0.00 N ATOM 344 CA THR A 26 10.003 -8.719 -0.063 1.00 0.00 C ATOM 345 C THR A 26 10.987 -9.876 -0.218 1.00 0.00 C ATOM 346 O THR A 26 10.622 -10.958 -0.680 1.00 0.00 O ATOM 347 CB THR A 26 9.564 -8.629 1.410 1.00 0.00 C ATOM 348 OG1 THR A 26 10.665 -8.205 2.217 1.00 0.00 O ATOM 349 CG2 THR A 26 9.058 -9.972 1.912 1.00 0.00 C ATOM 0 H THR A 26 8.356 -9.742 -0.864 1.00 0.00 H new ATOM 0 HA THR A 26 10.500 -7.791 -0.347 1.00 0.00 H new ATOM 0 HB THR A 26 8.753 -7.905 1.480 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.400 -7.424 2.747 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.755 -9.880 2.955 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.204 -10.286 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.852 -10.714 1.829 1.00 0.00 H new ATOM 357 N ASP A 27 12.239 -9.636 0.172 1.00 0.00 N ATOM 358 CA ASP A 27 13.284 -10.647 0.073 1.00 0.00 C ATOM 359 C ASP A 27 13.228 -11.615 1.251 1.00 0.00 C ATOM 360 O ASP A 27 12.276 -11.610 2.031 1.00 0.00 O ATOM 361 CB ASP A 27 14.660 -9.979 0.015 1.00 0.00 C ATOM 362 CG ASP A 27 15.166 -9.571 1.384 1.00 0.00 C ATOM 363 OD1 ASP A 27 14.481 -8.771 2.053 1.00 0.00 O ATOM 364 OD2 ASP A 27 16.245 -10.053 1.786 1.00 0.00 O ATOM 0 H ASP A 27 12.552 -8.746 0.560 1.00 0.00 H new ATOM 0 HA ASP A 27 13.118 -11.213 -0.843 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.374 -10.664 -0.443 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.606 -9.099 -0.626 1.00 0.00 H new ATOM 369 N VAL A 28 14.260 -12.441 1.367 1.00 0.00 N ATOM 370 CA VAL A 28 14.344 -13.428 2.435 1.00 0.00 C ATOM 371 C VAL A 28 14.413 -12.790 3.822 1.00 0.00 C ATOM 372 O VAL A 28 13.718 -13.221 4.744 1.00 0.00 O ATOM 373 CB VAL A 28 15.563 -14.346 2.245 1.00 0.00 C ATOM 374 CG1 VAL A 28 15.301 -15.322 1.115 1.00 0.00 C ATOM 375 CG2 VAL A 28 16.819 -13.535 1.975 1.00 0.00 C ATOM 0 H VAL A 28 15.056 -12.446 0.729 1.00 0.00 H new ATOM 0 HA VAL A 28 13.427 -14.014 2.375 1.00 0.00 H new ATOM 0 HB VAL A 28 15.723 -14.907 3.166 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.168 -15.970 0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.427 -15.929 1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 28 15.119 -14.770 0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.666 -14.209 1.845 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.683 -12.944 1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.011 -12.870 2.817 1.00 0.00 H new ATOM 385 N LEU A 29 15.246 -11.764 3.969 1.00 0.00 N ATOM 386 CA LEU A 29 15.413 -11.096 5.254 1.00 0.00 C ATOM 387 C LEU A 29 14.250 -10.147 5.547 1.00 0.00 C ATOM 388 O LEU A 29 14.015 -9.781 6.699 1.00 0.00 O ATOM 389 CB LEU A 29 16.744 -10.347 5.276 1.00 0.00 C ATOM 390 CG LEU A 29 17.942 -11.180 4.824 1.00 0.00 C ATOM 391 CD1 LEU A 29 19.173 -10.303 4.669 1.00 0.00 C ATOM 392 CD2 LEU A 29 18.201 -12.305 5.814 1.00 0.00 C ATOM 0 H LEU A 29 15.815 -11.378 3.215 1.00 0.00 H new ATOM 0 HA LEU A 29 15.417 -11.853 6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.664 -9.469 4.635 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.928 -9.987 6.288 1.00 0.00 H new ATOM 0 HG LEU A 29 17.716 -11.620 3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 29 20.016 -10.914 4.347 1.00 0.00 H new ATOM 0 HD12 LEU A 29 18.978 -9.531 3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 29 19.409 -9.835 5.625 1.00 0.00 H new ATOM 0 HD21 LEU A 29 19.057 -12.892 5.482 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.410 -11.883 6.797 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.322 -12.947 5.874 1.00 0.00 H new ATOM 404 N GLY A 30 13.527 -9.751 4.501 1.00 0.00 N ATOM 405 CA GLY A 30 12.386 -8.865 4.679 1.00 0.00 C ATOM 406 C GLY A 30 12.624 -7.454 4.159 1.00 0.00 C ATOM 407 O GLY A 30 11.671 -6.699 3.961 1.00 0.00 O ATOM 0 H GLY A 30 13.710 -10.026 3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.523 -9.291 4.168 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.137 -8.816 5.739 1.00 0.00 H new ATOM 411 N VAL A 31 13.885 -7.084 3.954 1.00 0.00 N ATOM 412 CA VAL A 31 14.211 -5.754 3.454 1.00 0.00 C ATOM 413 C VAL A 31 14.548 -5.794 1.966 1.00 0.00 C ATOM 414 O VAL A 31 15.614 -6.277 1.581 1.00 0.00 O ATOM 415 CB VAL A 31 15.398 -5.142 4.223 1.00 0.00 C ATOM 416 CG1 VAL A 31 15.664 -3.719 3.758 1.00 0.00 C ATOM 417 CG2 VAL A 31 15.140 -5.183 5.720 1.00 0.00 C ATOM 0 H VAL A 31 14.693 -7.683 4.125 1.00 0.00 H new ATOM 0 HA VAL A 31 13.329 -5.132 3.607 1.00 0.00 H new ATOM 0 HB VAL A 31 16.287 -5.737 4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.506 -3.306 4.314 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.898 -3.722 2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.779 -3.108 3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.988 -4.747 6.247 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.239 -4.615 5.950 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.008 -6.217 6.038 1.00 0.00 H new ATOM 427 N ALA A 32 13.642 -5.272 1.139 1.00 0.00 N ATOM 428 CA ALA A 32 13.842 -5.236 -0.309 1.00 0.00 C ATOM 429 C ALA A 32 12.616 -4.675 -1.025 1.00 0.00 C ATOM 430 O ALA A 32 11.569 -4.459 -0.415 1.00 0.00 O ATOM 431 CB ALA A 32 14.158 -6.626 -0.844 1.00 0.00 C ATOM 0 H ALA A 32 12.759 -4.867 1.449 1.00 0.00 H new ATOM 0 HA ALA A 32 14.688 -4.577 -0.505 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.303 -6.576 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 32 15.067 -6.999 -0.372 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.330 -7.299 -0.620 1.00 0.00 H new ATOM 437 N ASP A 33 12.764 -4.444 -2.325 1.00 0.00 N ATOM 438 CA ASP A 33 11.681 -3.923 -3.151 1.00 0.00 C ATOM 439 C ASP A 33 11.629 -4.692 -4.469 1.00 0.00 C ATOM 440 O ASP A 33 12.222 -4.279 -5.466 1.00 0.00 O ATOM 441 CB ASP A 33 11.884 -2.425 -3.407 1.00 0.00 C ATOM 442 CG ASP A 33 10.747 -1.812 -4.198 1.00 0.00 C ATOM 443 OD1 ASP A 33 10.765 -1.914 -5.443 1.00 0.00 O ATOM 444 OD2 ASP A 33 9.838 -1.227 -3.571 1.00 0.00 O ATOM 0 H ASP A 33 13.632 -4.611 -2.833 1.00 0.00 H new ATOM 0 HA ASP A 33 10.733 -4.054 -2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.980 -1.906 -2.453 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.819 -2.275 -3.946 1.00 0.00 H new ATOM 449 N LEU A 34 10.915 -5.814 -4.461 1.00 0.00 N ATOM 450 CA LEU A 34 10.808 -6.670 -5.639 1.00 0.00 C ATOM 451 C LEU A 34 9.407 -6.639 -6.238 1.00 0.00 C ATOM 452 O LEU A 34 8.417 -6.705 -5.517 1.00 0.00 O ATOM 453 CB LEU A 34 11.159 -8.105 -5.257 1.00 0.00 C ATOM 454 CG LEU A 34 12.183 -8.225 -4.130 1.00 0.00 C ATOM 455 CD1 LEU A 34 12.180 -9.624 -3.540 1.00 0.00 C ATOM 456 CD2 LEU A 34 13.567 -7.863 -4.642 1.00 0.00 C ATOM 0 H LEU A 34 10.400 -6.153 -3.648 1.00 0.00 H new ATOM 0 HA LEU A 34 11.504 -6.293 -6.389 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.247 -8.622 -4.959 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.544 -8.619 -6.138 1.00 0.00 H new ATOM 0 HG LEU A 34 11.908 -7.528 -3.339 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.918 -9.683 -2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.191 -9.848 -3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.429 -10.347 -4.317 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.290 -7.952 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.844 -8.539 -5.451 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.561 -6.838 -5.012 1.00 0.00 H new ATOM 468 N ASP A 35 9.336 -6.548 -7.562 1.00 0.00 N ATOM 469 CA ASP A 35 8.058 -6.527 -8.265 1.00 0.00 C ATOM 470 C ASP A 35 7.123 -5.470 -7.686 1.00 0.00 C ATOM 471 O ASP A 35 6.307 -5.761 -6.811 1.00 0.00 O ATOM 472 CB ASP A 35 7.394 -7.905 -8.192 1.00 0.00 C ATOM 473 CG ASP A 35 6.093 -7.962 -8.969 1.00 0.00 C ATOM 474 OD1 ASP A 35 6.145 -8.159 -10.201 1.00 0.00 O ATOM 475 OD2 ASP A 35 5.021 -7.807 -8.345 1.00 0.00 O ATOM 0 H ASP A 35 10.152 -6.487 -8.172 1.00 0.00 H new ATOM 0 HA ASP A 35 8.253 -6.273 -9.307 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.080 -8.657 -8.582 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.203 -8.158 -7.149 1.00 0.00 H new ATOM 480 N CYS A 36 7.243 -4.243 -8.180 1.00 0.00 N ATOM 481 CA CYS A 36 6.401 -3.147 -7.711 1.00 0.00 C ATOM 482 C CYS A 36 5.386 -2.747 -8.777 1.00 0.00 C ATOM 483 O CYS A 36 5.731 -2.593 -9.949 1.00 0.00 O ATOM 484 CB CYS A 36 7.259 -1.938 -7.334 1.00 0.00 C ATOM 485 SG CYS A 36 7.684 -1.841 -5.563 1.00 0.00 S ATOM 0 H CYS A 36 7.913 -3.982 -8.903 1.00 0.00 H new ATOM 0 HA CYS A 36 5.862 -3.491 -6.828 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.180 -1.966 -7.916 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.730 -1.029 -7.619 1.00 0.00 H new ATOM 490 N ALA A 37 4.132 -2.581 -8.363 1.00 0.00 N ATOM 491 CA ALA A 37 3.064 -2.204 -9.281 1.00 0.00 C ATOM 492 C ALA A 37 1.906 -1.556 -8.532 1.00 0.00 C ATOM 493 O ALA A 37 1.961 -1.383 -7.314 1.00 0.00 O ATOM 494 CB ALA A 37 2.578 -3.421 -10.051 1.00 0.00 C ATOM 0 H ALA A 37 3.832 -2.702 -7.396 1.00 0.00 H new ATOM 0 HA ALA A 37 3.463 -1.476 -9.987 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.781 -3.126 -10.733 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.405 -3.845 -10.621 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.200 -4.167 -9.352 1.00 0.00 H new ATOM 500 N ASN A 38 0.860 -1.199 -9.268 1.00 0.00 N ATOM 501 CA ASN A 38 -0.312 -0.571 -8.672 1.00 0.00 C ATOM 502 C ASN A 38 -1.256 -1.621 -8.084 1.00 0.00 C ATOM 503 O ASN A 38 -1.474 -2.671 -8.691 1.00 0.00 O ATOM 504 CB ASN A 38 -1.052 0.267 -9.716 1.00 0.00 C ATOM 505 CG ASN A 38 -0.186 1.373 -10.290 1.00 0.00 C ATOM 506 OD1 ASN A 38 -0.181 2.496 -9.785 1.00 0.00 O ATOM 507 ND2 ASN A 38 0.555 1.062 -11.347 1.00 0.00 N ATOM 0 H ASN A 38 0.800 -1.334 -10.277 1.00 0.00 H new ATOM 0 HA ASN A 38 0.026 0.079 -7.865 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.391 -0.381 -10.524 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -1.942 0.704 -9.263 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.158 1.766 -11.772 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.521 0.119 -11.734 1.00 0.00 H new ATOM 514 N PRO A 39 -1.827 -1.354 -6.894 1.00 0.00 N ATOM 515 CA PRO A 39 -2.745 -2.277 -6.237 1.00 0.00 C ATOM 516 C PRO A 39 -4.195 -2.042 -6.662 1.00 0.00 C ATOM 517 O PRO A 39 -4.774 -1.000 -6.349 1.00 0.00 O ATOM 518 CB PRO A 39 -2.556 -1.927 -4.764 1.00 0.00 C ATOM 519 CG PRO A 39 -2.257 -0.464 -4.756 1.00 0.00 C ATOM 520 CD PRO A 39 -1.624 -0.134 -6.089 1.00 0.00 C ATOM 0 HA PRO A 39 -2.545 -3.320 -6.480 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.453 -2.151 -4.186 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.741 -2.500 -4.323 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.169 0.115 -4.608 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.584 -0.213 -3.937 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.097 0.732 -6.552 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.565 0.101 -5.981 1.00 0.00 H new ATOM 528 N PRO A 40 -4.808 -3.002 -7.381 1.00 0.00 N ATOM 529 CA PRO A 40 -6.183 -2.867 -7.844 1.00 0.00 C ATOM 530 C PRO A 40 -7.195 -3.423 -6.848 1.00 0.00 C ATOM 531 O PRO A 40 -7.236 -4.628 -6.595 1.00 0.00 O ATOM 532 CB PRO A 40 -6.164 -3.716 -9.110 1.00 0.00 C ATOM 533 CG PRO A 40 -5.208 -4.829 -8.803 1.00 0.00 C ATOM 534 CD PRO A 40 -4.226 -4.291 -7.787 1.00 0.00 C ATOM 0 HA PRO A 40 -6.482 -1.829 -7.988 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.157 -4.099 -9.345 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.834 -3.136 -9.972 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.738 -5.696 -8.408 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.691 -5.155 -9.706 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.119 -4.966 -6.938 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.234 -4.163 -8.219 1.00 0.00 H new ATOM 542 N ALA A 41 -8.012 -2.537 -6.289 1.00 0.00 N ATOM 543 CA ALA A 41 -9.039 -2.931 -5.332 1.00 0.00 C ATOM 544 C ALA A 41 -9.898 -1.736 -4.941 1.00 0.00 C ATOM 545 O ALA A 41 -9.704 -0.629 -5.442 1.00 0.00 O ATOM 546 CB ALA A 41 -8.405 -3.552 -4.097 1.00 0.00 C ATOM 0 H ALA A 41 -7.982 -1.536 -6.484 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.680 -3.675 -5.806 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.186 -3.840 -3.393 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.833 -4.434 -4.386 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.741 -2.828 -3.626 1.00 0.00 H new ATOM 552 N THR A 42 -10.847 -1.968 -4.043 1.00 0.00 N ATOM 553 CA THR A 42 -11.704 -0.907 -3.547 1.00 0.00 C ATOM 554 C THR A 42 -11.318 -0.586 -2.108 1.00 0.00 C ATOM 555 O THR A 42 -11.866 -1.160 -1.166 1.00 0.00 O ATOM 556 CB THR A 42 -13.185 -1.310 -3.599 1.00 0.00 C ATOM 557 OG1 THR A 42 -13.532 -1.738 -4.921 1.00 0.00 O ATOM 558 CG2 THR A 42 -14.063 -0.142 -3.191 1.00 0.00 C ATOM 0 H THR A 42 -11.040 -2.887 -3.644 1.00 0.00 H new ATOM 0 HA THR A 42 -11.569 -0.032 -4.183 1.00 0.00 H new ATOM 0 HB THR A 42 -13.346 -2.133 -2.903 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.478 -1.995 -4.944 1.00 0.00 H new ATOM 0 HG21 THR A 42 -15.110 -0.442 -3.232 1.00 0.00 H new ATOM 0 HG22 THR A 42 -13.813 0.164 -2.175 1.00 0.00 H new ATOM 0 HG23 THR A 42 -13.898 0.693 -3.872 1.00 0.00 H new ATOM 566 N LEU A 43 -10.370 0.332 -1.946 1.00 0.00 N ATOM 567 CA LEU A 43 -9.891 0.701 -0.615 1.00 0.00 C ATOM 568 C LEU A 43 -11.002 1.336 0.220 1.00 0.00 C ATOM 569 O LEU A 43 -11.598 2.335 -0.183 1.00 0.00 O ATOM 570 CB LEU A 43 -8.690 1.654 -0.709 1.00 0.00 C ATOM 571 CG LEU A 43 -7.570 1.225 -1.670 1.00 0.00 C ATOM 572 CD1 LEU A 43 -6.304 2.027 -1.404 1.00 0.00 C ATOM 573 CD2 LEU A 43 -7.287 -0.266 -1.552 1.00 0.00 C ATOM 0 H LEU A 43 -9.920 0.832 -2.713 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.572 -0.215 -0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.052 2.635 -1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.263 1.770 0.287 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.905 1.426 -2.688 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.521 1.710 -2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.508 3.088 -1.549 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.975 1.858 -0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.490 -0.541 -2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.979 -0.498 -0.533 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.189 -0.828 -1.795 1.00 0.00 H new ATOM 585 N ALA A 44 -11.276 0.747 1.384 1.00 0.00 N ATOM 586 CA ALA A 44 -12.318 1.255 2.275 1.00 0.00 C ATOM 587 C ALA A 44 -11.755 1.641 3.642 1.00 0.00 C ATOM 588 O ALA A 44 -12.228 2.590 4.269 1.00 0.00 O ATOM 589 CB ALA A 44 -13.424 0.225 2.432 1.00 0.00 C ATOM 0 H ALA A 44 -10.792 -0.081 1.731 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.730 2.156 1.822 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -14.193 0.616 3.098 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.862 0.010 1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -13.011 -0.691 2.854 1.00 0.00 H new ATOM 595 N ASN A 45 -10.744 0.905 4.098 1.00 0.00 N ATOM 596 CA ASN A 45 -10.126 1.175 5.393 1.00 0.00 C ATOM 597 C ASN A 45 -8.762 0.494 5.501 1.00 0.00 C ATOM 598 O ASN A 45 -8.309 -0.156 4.559 1.00 0.00 O ATOM 599 CB ASN A 45 -11.048 0.731 6.539 1.00 0.00 C ATOM 600 CG ASN A 45 -11.000 -0.766 6.818 1.00 0.00 C ATOM 601 OD1 ASN A 45 -10.061 -1.257 7.444 1.00 0.00 O ATOM 602 ND2 ASN A 45 -12.023 -1.500 6.382 1.00 0.00 N ATOM 0 H ASN A 45 -10.337 0.119 3.591 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.973 2.251 5.475 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.772 1.270 7.445 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -12.073 1.014 6.300 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -12.045 -2.503 6.564 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.784 -1.059 5.866 1.00 0.00 H new ATOM 609 N ALA A 46 -8.111 0.654 6.654 1.00 0.00 N ATOM 610 CA ALA A 46 -6.792 0.067 6.889 1.00 0.00 C ATOM 611 C ALA A 46 -6.764 -1.422 6.560 1.00 0.00 C ATOM 612 O ALA A 46 -5.997 -1.864 5.706 1.00 0.00 O ATOM 613 CB ALA A 46 -6.363 0.294 8.332 1.00 0.00 C ATOM 0 H ALA A 46 -8.478 1.187 7.442 1.00 0.00 H new ATOM 0 HA ALA A 46 -6.089 0.565 6.221 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.380 -0.148 8.493 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.317 1.364 8.534 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -7.084 -0.171 9.004 1.00 0.00 H new ATOM 619 N THR A 47 -7.603 -2.190 7.243 1.00 0.00 N ATOM 620 CA THR A 47 -7.674 -3.624 7.034 1.00 0.00 C ATOM 621 C THR A 47 -8.072 -3.943 5.600 1.00 0.00 C ATOM 622 O THR A 47 -7.577 -4.901 5.006 1.00 0.00 O ATOM 623 CB THR A 47 -8.679 -4.262 8.007 1.00 0.00 C ATOM 624 OG1 THR A 47 -8.200 -4.149 9.354 1.00 0.00 O ATOM 625 CG2 THR A 47 -8.917 -5.722 7.670 1.00 0.00 C ATOM 0 H THR A 47 -8.247 -1.837 7.951 1.00 0.00 H new ATOM 0 HA THR A 47 -6.684 -4.040 7.223 1.00 0.00 H new ATOM 0 HB THR A 47 -9.625 -3.729 7.911 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.847 -4.556 9.967 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.632 -6.146 8.375 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.314 -5.802 6.658 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.976 -6.268 7.734 1.00 0.00 H new ATOM 633 N HIS A 48 -8.969 -3.132 5.048 1.00 0.00 N ATOM 634 CA HIS A 48 -9.421 -3.324 3.680 1.00 0.00 C ATOM 635 C HIS A 48 -8.249 -3.182 2.718 1.00 0.00 C ATOM 636 O HIS A 48 -8.215 -3.815 1.664 1.00 0.00 O ATOM 637 CB HIS A 48 -10.512 -2.314 3.337 1.00 0.00 C ATOM 638 CG HIS A 48 -11.491 -2.815 2.321 1.00 0.00 C ATOM 639 ND1 HIS A 48 -12.848 -2.887 2.555 1.00 0.00 N ATOM 640 CD2 HIS A 48 -11.305 -3.273 1.060 1.00 0.00 C ATOM 641 CE1 HIS A 48 -13.454 -3.368 1.484 1.00 0.00 C ATOM 642 NE2 HIS A 48 -12.539 -3.609 0.562 1.00 0.00 N ATOM 0 H HIS A 48 -9.394 -2.339 5.528 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.835 -4.328 3.584 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -11.049 -2.048 4.247 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.047 -1.402 2.963 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -13.312 -2.612 3.421 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -10.361 -3.358 0.542 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.516 -3.536 1.380 1.00 0.00 H new ATOM 651 N PHE A 49 -7.289 -2.339 3.093 1.00 0.00 N ATOM 652 CA PHE A 49 -6.104 -2.121 2.275 1.00 0.00 C ATOM 653 C PHE A 49 -5.194 -3.344 2.334 1.00 0.00 C ATOM 654 O PHE A 49 -4.624 -3.752 1.322 1.00 0.00 O ATOM 655 CB PHE A 49 -5.346 -0.869 2.738 1.00 0.00 C ATOM 656 CG PHE A 49 -4.097 -0.595 1.944 1.00 0.00 C ATOM 657 CD1 PHE A 49 -4.104 -0.679 0.560 1.00 0.00 C ATOM 658 CD2 PHE A 49 -2.915 -0.257 2.585 1.00 0.00 C ATOM 659 CE1 PHE A 49 -2.958 -0.431 -0.169 1.00 0.00 C ATOM 660 CE2 PHE A 49 -1.765 -0.007 1.860 1.00 0.00 C ATOM 661 CZ PHE A 49 -1.787 -0.094 0.482 1.00 0.00 C ATOM 0 H PHE A 49 -7.311 -1.798 3.957 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.420 -1.966 1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -6.008 -0.006 2.667 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.081 -0.982 3.789 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -5.017 -0.942 0.046 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.893 -0.188 3.663 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.977 -0.500 -1.247 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -0.850 0.256 2.371 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.890 0.101 -0.086 1.00 0.00 H new ATOM 671 N GLU A 50 -5.058 -3.922 3.526 1.00 0.00 N ATOM 672 CA GLU A 50 -4.234 -5.109 3.705 1.00 0.00 C ATOM 673 C GLU A 50 -4.791 -6.260 2.876 1.00 0.00 C ATOM 674 O GLU A 50 -4.057 -7.160 2.464 1.00 0.00 O ATOM 675 CB GLU A 50 -4.187 -5.501 5.185 1.00 0.00 C ATOM 676 CG GLU A 50 -3.403 -6.774 5.457 1.00 0.00 C ATOM 677 CD GLU A 50 -3.541 -7.247 6.890 1.00 0.00 C ATOM 678 OE1 GLU A 50 -2.795 -6.745 7.755 1.00 0.00 O ATOM 679 OE2 GLU A 50 -4.397 -8.120 7.148 1.00 0.00 O ATOM 0 H GLU A 50 -5.507 -3.587 4.378 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.221 -4.889 3.368 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.744 -4.684 5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.206 -5.628 5.550 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.747 -7.559 4.784 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.350 -6.603 5.234 1.00 0.00 H new ATOM 686 N SER A 51 -6.098 -6.218 2.634 1.00 0.00 N ATOM 687 CA SER A 51 -6.770 -7.246 1.850 1.00 0.00 C ATOM 688 C SER A 51 -6.486 -7.054 0.363 1.00 0.00 C ATOM 689 O SER A 51 -6.568 -8.000 -0.421 1.00 0.00 O ATOM 690 CB SER A 51 -8.282 -7.201 2.106 1.00 0.00 C ATOM 691 OG SER A 51 -8.944 -8.261 1.436 1.00 0.00 O ATOM 0 H SER A 51 -6.714 -5.479 2.972 1.00 0.00 H new ATOM 0 HA SER A 51 -6.387 -8.220 2.155 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.475 -7.266 3.177 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.683 -6.246 1.768 1.00 0.00 H new ATOM 0 HG SER A 51 -9.906 -8.212 1.616 1.00 0.00 H new ATOM 697 N THR A 52 -6.151 -5.824 -0.016 1.00 0.00 N ATOM 698 CA THR A 52 -5.850 -5.504 -1.407 1.00 0.00 C ATOM 699 C THR A 52 -4.564 -6.188 -1.856 1.00 0.00 C ATOM 700 O THR A 52 -4.461 -6.659 -2.990 1.00 0.00 O ATOM 701 CB THR A 52 -5.710 -3.983 -1.614 1.00 0.00 C ATOM 702 OG1 THR A 52 -6.957 -3.334 -1.334 1.00 0.00 O ATOM 703 CG2 THR A 52 -5.272 -3.658 -3.036 1.00 0.00 C ATOM 0 H THR A 52 -6.081 -5.032 0.622 1.00 0.00 H new ATOM 0 HA THR A 52 -6.683 -5.869 -2.007 1.00 0.00 H new ATOM 0 HB THR A 52 -4.945 -3.619 -0.928 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.238 -3.546 -0.419 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.182 -2.578 -3.151 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.308 -4.126 -3.236 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.012 -4.038 -3.740 1.00 0.00 H new ATOM 711 N CYS A 53 -3.587 -6.240 -0.959 1.00 0.00 N ATOM 712 CA CYS A 53 -2.303 -6.865 -1.265 1.00 0.00 C ATOM 713 C CYS A 53 -2.349 -8.368 -1.029 1.00 0.00 C ATOM 714 O CYS A 53 -1.674 -9.128 -1.717 1.00 0.00 O ATOM 715 CB CYS A 53 -1.180 -6.244 -0.431 1.00 0.00 C ATOM 716 SG CYS A 53 -0.430 -4.769 -1.190 1.00 0.00 S ATOM 0 H CYS A 53 -3.657 -5.858 -0.016 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.099 -6.687 -2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.574 -5.976 0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.404 -6.992 -0.269 1.00 0.00 H new ATOM 721 N ALA A 54 -3.162 -8.793 -0.070 1.00 0.00 N ATOM 722 CA ALA A 54 -3.282 -10.205 0.254 1.00 0.00 C ATOM 723 C ALA A 54 -4.046 -10.921 -0.844 1.00 0.00 C ATOM 724 O ALA A 54 -3.972 -12.141 -0.989 1.00 0.00 O ATOM 725 CB ALA A 54 -3.975 -10.377 1.594 1.00 0.00 C ATOM 0 H ALA A 54 -3.747 -8.178 0.496 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.287 -10.643 0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.059 -11.439 1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.393 -9.881 2.371 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.970 -9.935 1.548 1.00 0.00 H new ATOM 731 N ALA A 55 -4.778 -10.132 -1.613 1.00 0.00 N ATOM 732 CA ALA A 55 -5.578 -10.633 -2.710 1.00 0.00 C ATOM 733 C ALA A 55 -4.720 -11.239 -3.816 1.00 0.00 C ATOM 734 O ALA A 55 -5.093 -12.249 -4.416 1.00 0.00 O ATOM 735 CB ALA A 55 -6.423 -9.504 -3.256 1.00 0.00 C ATOM 0 H ALA A 55 -4.832 -9.121 -1.490 1.00 0.00 H new ATOM 0 HA ALA A 55 -6.217 -11.432 -2.333 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -7.030 -9.871 -4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.074 -9.124 -2.469 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.775 -8.702 -3.609 1.00 0.00 H new ATOM 741 N ILE A 56 -3.572 -10.623 -4.085 1.00 0.00 N ATOM 742 CA ILE A 56 -2.680 -11.105 -5.135 1.00 0.00 C ATOM 743 C ILE A 56 -1.425 -11.782 -4.577 1.00 0.00 C ATOM 744 O ILE A 56 -0.518 -12.130 -5.334 1.00 0.00 O ATOM 745 CB ILE A 56 -2.274 -9.971 -6.098 1.00 0.00 C ATOM 746 CG1 ILE A 56 -1.962 -8.685 -5.323 1.00 0.00 C ATOM 747 CG2 ILE A 56 -3.379 -9.734 -7.119 1.00 0.00 C ATOM 748 CD1 ILE A 56 -1.675 -7.490 -6.211 1.00 0.00 C ATOM 0 H ILE A 56 -3.239 -9.794 -3.593 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.247 -11.854 -5.687 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.369 -10.269 -6.627 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.805 -8.449 -4.674 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.102 -8.861 -4.677 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -3.084 -8.932 -7.795 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -3.548 -10.646 -7.691 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.297 -9.454 -6.603 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.463 -6.619 -5.591 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.813 -7.704 -6.842 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.542 -7.287 -6.839 1.00 0.00 H new ATOM 760 N GLY A 57 -1.371 -11.968 -3.260 1.00 0.00 N ATOM 761 CA GLY A 57 -0.224 -12.634 -2.656 1.00 0.00 C ATOM 762 C GLY A 57 0.914 -11.690 -2.289 1.00 0.00 C ATOM 763 O GLY A 57 2.077 -11.993 -2.552 1.00 0.00 O ATOM 0 H GLY A 57 -2.094 -11.673 -2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.552 -13.159 -1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.151 -13.389 -3.347 1.00 0.00 H new ATOM 767 N GLN A 58 0.591 -10.549 -1.683 1.00 0.00 N ATOM 768 CA GLN A 58 1.611 -9.584 -1.279 1.00 0.00 C ATOM 769 C GLN A 58 1.195 -8.844 -0.009 1.00 0.00 C ATOM 770 O GLN A 58 0.140 -9.118 0.561 1.00 0.00 O ATOM 771 CB GLN A 58 1.891 -8.586 -2.406 1.00 0.00 C ATOM 772 CG GLN A 58 2.790 -9.147 -3.504 1.00 0.00 C ATOM 773 CD GLN A 58 3.071 -8.138 -4.599 1.00 0.00 C ATOM 774 OE1 GLN A 58 4.039 -7.383 -4.528 1.00 0.00 O ATOM 775 NE2 GLN A 58 2.224 -8.119 -5.618 1.00 0.00 N ATOM 0 H GLN A 58 -0.365 -10.271 -1.462 1.00 0.00 H new ATOM 0 HA GLN A 58 2.526 -10.137 -1.068 1.00 0.00 H new ATOM 0 HB2 GLN A 58 0.945 -8.272 -2.847 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.357 -7.695 -1.985 1.00 0.00 H new ATOM 0 HG2 GLN A 58 3.733 -9.473 -3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.319 -10.028 -3.939 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.434 -8.764 -5.636 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.362 -7.460 -6.384 1.00 0.00 H new ATOM 784 N ARG A 59 2.033 -7.906 0.429 1.00 0.00 N ATOM 785 CA ARG A 59 1.757 -7.136 1.643 1.00 0.00 C ATOM 786 C ARG A 59 1.613 -5.646 1.334 1.00 0.00 C ATOM 787 O ARG A 59 2.144 -5.155 0.339 1.00 0.00 O ATOM 788 CB ARG A 59 2.881 -7.344 2.667 1.00 0.00 C ATOM 789 CG ARG A 59 3.450 -8.757 2.688 1.00 0.00 C ATOM 790 CD ARG A 59 4.685 -8.849 3.570 1.00 0.00 C ATOM 791 NE ARG A 59 5.722 -7.899 3.169 1.00 0.00 N ATOM 792 CZ ARG A 59 6.919 -7.824 3.745 1.00 0.00 C ATOM 793 NH1 ARG A 59 7.235 -8.649 4.735 1.00 0.00 N ATOM 794 NH2 ARG A 59 7.801 -6.924 3.332 1.00 0.00 N ATOM 0 H ARG A 59 2.907 -7.660 -0.036 1.00 0.00 H new ATOM 0 HA ARG A 59 0.815 -7.493 2.058 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.687 -6.642 2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.503 -7.101 3.660 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.691 -9.450 3.050 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.703 -9.063 1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.404 -8.662 4.606 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.086 -9.862 3.527 1.00 0.00 H new ATOM 0 HE ARG A 59 5.516 -7.257 2.404 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.560 -9.343 5.056 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.153 -8.590 5.175 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.562 -6.288 2.571 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.718 -6.868 3.775 1.00 0.00 H new ATOM 808 N ALA A 60 0.894 -4.933 2.204 1.00 0.00 N ATOM 809 CA ALA A 60 0.676 -3.499 2.034 1.00 0.00 C ATOM 810 C ALA A 60 1.959 -2.719 2.304 1.00 0.00 C ATOM 811 O ALA A 60 2.497 -2.764 3.410 1.00 0.00 O ATOM 812 CB ALA A 60 -0.435 -3.031 2.965 1.00 0.00 C ATOM 0 H ALA A 60 0.453 -5.329 3.034 1.00 0.00 H new ATOM 0 HA ALA A 60 0.378 -3.313 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.593 -1.961 2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.356 -3.565 2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.152 -3.232 3.998 1.00 0.00 H new ATOM 818 N ARG A 61 2.449 -2.003 1.293 1.00 0.00 N ATOM 819 CA ARG A 61 3.676 -1.226 1.444 1.00 0.00 C ATOM 820 C ARG A 61 3.565 0.145 0.784 1.00 0.00 C ATOM 821 O ARG A 61 3.439 0.254 -0.436 1.00 0.00 O ATOM 822 CB ARG A 61 4.867 -1.985 0.849 1.00 0.00 C ATOM 823 CG ARG A 61 5.019 -3.398 1.385 1.00 0.00 C ATOM 824 CD ARG A 61 5.723 -3.409 2.733 1.00 0.00 C ATOM 825 NE ARG A 61 5.358 -4.574 3.534 1.00 0.00 N ATOM 826 CZ ARG A 61 5.856 -4.823 4.742 1.00 0.00 C ATOM 827 NH1 ARG A 61 6.742 -3.997 5.282 1.00 0.00 N ATOM 828 NH2 ARG A 61 5.466 -5.900 5.411 1.00 0.00 N ATOM 0 H ARG A 61 2.019 -1.945 0.370 1.00 0.00 H new ATOM 0 HA ARG A 61 3.833 -1.077 2.512 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.755 -2.027 -0.234 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.781 -1.428 1.054 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.036 -3.859 1.483 1.00 0.00 H new ATOM 0 HG3 ARG A 61 5.584 -4.000 0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.802 -3.400 2.578 1.00 0.00 H new ATOM 0 HD3 ARG A 61 5.472 -2.500 3.280 1.00 0.00 H new ATOM 0 HE ARG A 61 4.684 -5.233 3.146 1.00 0.00 H new ATOM 0 HH11 ARG A 61 7.044 -3.168 4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 61 7.122 -4.191 6.209 1.00 0.00 H new ATOM 0 HH21 ARG A 61 4.784 -6.537 4.999 1.00 0.00 H new ATOM 0 HH22 ARG A 61 5.848 -6.091 6.337 1.00 0.00 H new ATOM 842 N CYS A 62 3.616 1.188 1.608 1.00 0.00 N ATOM 843 CA CYS A 62 3.552 2.562 1.123 1.00 0.00 C ATOM 844 C CYS A 62 4.976 3.047 0.835 1.00 0.00 C ATOM 845 O CYS A 62 5.772 3.222 1.756 1.00 0.00 O ATOM 846 CB CYS A 62 2.865 3.460 2.165 1.00 0.00 C ATOM 847 SG CYS A 62 2.457 5.139 1.578 1.00 0.00 S ATOM 0 H CYS A 62 3.702 1.106 2.621 1.00 0.00 H new ATOM 0 HA CYS A 62 2.964 2.608 0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.948 2.973 2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 62 3.514 3.543 3.037 1.00 0.00 H new ATOM 852 N CYS A 63 5.300 3.247 -0.445 1.00 0.00 N ATOM 853 CA CYS A 63 6.647 3.668 -0.833 1.00 0.00 C ATOM 854 C CYS A 63 6.701 5.120 -1.299 1.00 0.00 C ATOM 855 O CYS A 63 5.739 5.653 -1.854 1.00 0.00 O ATOM 856 CB CYS A 63 7.192 2.753 -1.930 1.00 0.00 C ATOM 857 SG CYS A 63 7.671 1.097 -1.342 1.00 0.00 S ATOM 0 H CYS A 63 4.653 3.125 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 63 7.269 3.591 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.437 2.647 -2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.058 3.229 -2.389 1.00 0.00 H new ATOM 862 N VAL A 64 7.852 5.745 -1.057 1.00 0.00 N ATOM 863 CA VAL A 64 8.092 7.136 -1.428 1.00 0.00 C ATOM 864 C VAL A 64 8.934 7.212 -2.699 1.00 0.00 C ATOM 865 O VAL A 64 9.834 6.399 -2.908 1.00 0.00 O ATOM 866 CB VAL A 64 8.790 7.898 -0.269 1.00 0.00 C ATOM 867 CG1 VAL A 64 9.725 6.989 0.492 1.00 0.00 C ATOM 868 CG2 VAL A 64 9.550 9.117 -0.747 1.00 0.00 C ATOM 0 H VAL A 64 8.646 5.299 -0.597 1.00 0.00 H new ATOM 0 HA VAL A 64 7.130 7.610 -1.621 1.00 0.00 H new ATOM 0 HB VAL A 64 7.994 8.239 0.393 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.200 7.548 1.298 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.161 6.156 0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.490 6.605 -0.184 1.00 0.00 H new ATOM 0 HG21 VAL A 64 10.018 9.611 0.105 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.319 8.811 -1.457 1.00 0.00 H new ATOM 0 HG23 VAL A 64 8.861 9.808 -1.234 1.00 0.00 H new ATOM 878 N LEU A 65 8.627 8.194 -3.543 1.00 0.00 N ATOM 879 CA LEU A 65 9.340 8.378 -4.806 1.00 0.00 C ATOM 880 C LEU A 65 10.856 8.387 -4.594 1.00 0.00 C ATOM 881 O LEU A 65 11.351 9.005 -3.651 1.00 0.00 O ATOM 882 CB LEU A 65 8.905 9.682 -5.477 1.00 0.00 C ATOM 883 CG LEU A 65 7.722 9.551 -6.439 1.00 0.00 C ATOM 884 CD1 LEU A 65 7.129 10.915 -6.741 1.00 0.00 C ATOM 885 CD2 LEU A 65 8.155 8.863 -7.727 1.00 0.00 C ATOM 0 H LEU A 65 7.888 8.876 -3.375 1.00 0.00 H new ATOM 0 HA LEU A 65 9.089 7.537 -5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.645 10.403 -4.702 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.754 10.093 -6.023 1.00 0.00 H new ATOM 0 HG LEU A 65 6.957 8.939 -5.961 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.289 10.803 -7.427 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.783 11.374 -5.815 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.889 11.549 -7.199 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.301 8.778 -8.399 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.938 9.450 -8.207 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.536 7.868 -7.498 1.00 0.00 H new ATOM 897 N PRO A 66 11.616 7.699 -5.473 1.00 0.00 N ATOM 898 CA PRO A 66 13.079 7.636 -5.370 1.00 0.00 C ATOM 899 C PRO A 66 13.729 9.009 -5.484 1.00 0.00 C ATOM 900 O PRO A 66 13.349 9.819 -6.328 1.00 0.00 O ATOM 901 CB PRO A 66 13.495 6.757 -6.557 1.00 0.00 C ATOM 902 CG PRO A 66 12.261 6.012 -6.940 1.00 0.00 C ATOM 903 CD PRO A 66 11.118 6.933 -6.630 1.00 0.00 C ATOM 0 HA PRO A 66 13.394 7.245 -4.403 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.863 7.362 -7.386 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.298 6.074 -6.279 1.00 0.00 H new ATOM 0 HG2 PRO A 66 12.275 5.748 -7.997 1.00 0.00 H new ATOM 0 HG3 PRO A 66 12.176 5.081 -6.380 1.00 0.00 H new ATOM 0 HD2 PRO A 66 10.882 7.582 -7.473 1.00 0.00 H new ATOM 0 HD3 PRO A 66 10.209 6.382 -6.389 1.00 0.00 H new ATOM 911 N ILE A 67 14.719 9.258 -4.631 1.00 0.00 N ATOM 912 CA ILE A 67 15.433 10.527 -4.627 1.00 0.00 C ATOM 913 C ILE A 67 16.939 10.290 -4.603 1.00 0.00 C ATOM 914 O ILE A 67 17.487 9.834 -3.601 1.00 0.00 O ATOM 915 CB ILE A 67 15.039 11.397 -3.418 1.00 0.00 C ATOM 916 CG1 ILE A 67 13.525 11.628 -3.387 1.00 0.00 C ATOM 917 CG2 ILE A 67 15.785 12.724 -3.446 1.00 0.00 C ATOM 918 CD1 ILE A 67 12.994 12.361 -4.599 1.00 0.00 C ATOM 0 H ILE A 67 15.045 8.592 -3.931 1.00 0.00 H new ATOM 0 HA ILE A 67 15.157 11.056 -5.539 1.00 0.00 H new ATOM 0 HB ILE A 67 15.321 10.866 -2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 67 13.022 10.665 -3.307 1.00 0.00 H new ATOM 0 HG13 ILE A 67 13.272 12.195 -2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 67 15.493 13.324 -2.584 1.00 0.00 H new ATOM 0 HG22 ILE A 67 16.859 12.539 -3.412 1.00 0.00 H new ATOM 0 HG23 ILE A 67 15.538 13.261 -4.362 1.00 0.00 H new ATOM 0 HD11 ILE A 67 11.915 12.487 -4.504 1.00 0.00 H new ATOM 0 HD12 ILE A 67 13.469 13.340 -4.669 1.00 0.00 H new ATOM 0 HD13 ILE A 67 13.215 11.785 -5.498 1.00 0.00 H new ATOM 930 N LEU A 68 17.600 10.594 -5.715 1.00 0.00 N ATOM 931 CA LEU A 68 19.044 10.412 -5.824 1.00 0.00 C ATOM 932 C LEU A 68 19.762 11.005 -4.609 1.00 0.00 C ATOM 933 O LEU A 68 19.683 12.204 -4.342 1.00 0.00 O ATOM 934 CB LEU A 68 19.561 11.027 -7.129 1.00 0.00 C ATOM 935 CG LEU A 68 19.762 12.534 -7.113 1.00 0.00 C ATOM 936 CD1 LEU A 68 20.427 12.989 -8.396 1.00 0.00 C ATOM 937 CD2 LEU A 68 18.432 13.219 -6.910 1.00 0.00 C ATOM 0 H LEU A 68 17.158 10.968 -6.555 1.00 0.00 H new ATOM 0 HA LEU A 68 19.258 9.343 -5.844 1.00 0.00 H new ATOM 0 HB2 LEU A 68 20.511 10.555 -7.380 1.00 0.00 H new ATOM 0 HB3 LEU A 68 18.861 10.781 -7.928 1.00 0.00 H new ATOM 0 HG LEU A 68 20.419 12.805 -6.286 1.00 0.00 H new ATOM 0 HD11 LEU A 68 20.565 14.070 -8.371 1.00 0.00 H new ATOM 0 HD12 LEU A 68 21.397 12.502 -8.496 1.00 0.00 H new ATOM 0 HD13 LEU A 68 19.798 12.723 -9.246 1.00 0.00 H new ATOM 0 HD21 LEU A 68 18.577 14.299 -6.899 1.00 0.00 H new ATOM 0 HD22 LEU A 68 17.757 12.952 -7.723 1.00 0.00 H new ATOM 0 HD23 LEU A 68 18.000 12.901 -5.961 1.00 0.00 H new ATOM 949 N GLY A 69 20.436 10.144 -3.854 1.00 0.00 N ATOM 950 CA GLY A 69 21.158 10.590 -2.675 1.00 0.00 C ATOM 951 C GLY A 69 20.663 9.925 -1.406 1.00 0.00 C ATOM 952 O GLY A 69 21.288 10.040 -0.352 1.00 0.00 O ATOM 0 H GLY A 69 20.496 9.142 -4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 69 22.220 10.379 -2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 69 21.057 11.671 -2.578 1.00 0.00 H new ATOM 956 N GLN A 70 19.536 9.227 -1.507 1.00 0.00 N ATOM 957 CA GLN A 70 18.952 8.540 -0.363 1.00 0.00 C ATOM 958 C GLN A 70 18.426 7.172 -0.754 1.00 0.00 C ATOM 959 O GLN A 70 18.320 6.836 -1.934 1.00 0.00 O ATOM 960 CB GLN A 70 17.815 9.370 0.237 1.00 0.00 C ATOM 961 CG GLN A 70 16.549 9.360 -0.609 1.00 0.00 C ATOM 962 CD GLN A 70 15.502 10.346 -0.120 1.00 0.00 C ATOM 963 OE1 GLN A 70 14.302 10.087 -0.210 1.00 0.00 O ATOM 964 NE2 GLN A 70 15.950 11.490 0.384 1.00 0.00 N ATOM 0 H GLN A 70 19.008 9.123 -2.374 1.00 0.00 H new ATOM 0 HA GLN A 70 19.739 8.412 0.381 1.00 0.00 H new ATOM 0 HB2 GLN A 70 17.582 8.989 1.231 1.00 0.00 H new ATOM 0 HB3 GLN A 70 18.152 10.399 0.361 1.00 0.00 H new ATOM 0 HG2 GLN A 70 16.807 9.594 -1.642 1.00 0.00 H new ATOM 0 HG3 GLN A 70 16.124 8.356 -0.606 1.00 0.00 H new ATOM 0 HE21 GLN A 70 16.953 11.664 0.440 1.00 0.00 H new ATOM 0 HE22 GLN A 70 15.291 12.194 0.715 1.00 0.00 H new ATOM 973 N ASP A 71 18.101 6.393 0.260 1.00 0.00 N ATOM 974 CA ASP A 71 17.570 5.047 0.066 1.00 0.00 C ATOM 975 C ASP A 71 16.051 5.092 -0.074 1.00 0.00 C ATOM 976 O ASP A 71 15.429 6.123 0.178 1.00 0.00 O ATOM 977 CB ASP A 71 17.963 4.151 1.244 1.00 0.00 C ATOM 978 CG ASP A 71 17.540 2.709 1.044 1.00 0.00 C ATOM 979 OD1 ASP A 71 18.294 1.954 0.395 1.00 0.00 O ATOM 980 OD2 ASP A 71 16.456 2.334 1.539 1.00 0.00 O ATOM 0 H ASP A 71 18.195 6.668 1.238 1.00 0.00 H new ATOM 0 HA ASP A 71 17.993 4.633 -0.849 1.00 0.00 H new ATOM 0 HB2 ASP A 71 19.043 4.193 1.384 1.00 0.00 H new ATOM 0 HB3 ASP A 71 17.508 4.536 2.157 1.00 0.00 H new ATOM 985 N ILE A 72 15.458 3.973 -0.480 1.00 0.00 N ATOM 986 CA ILE A 72 14.012 3.900 -0.645 1.00 0.00 C ATOM 987 C ILE A 72 13.328 3.614 0.695 1.00 0.00 C ATOM 988 O ILE A 72 13.664 2.650 1.384 1.00 0.00 O ATOM 989 CB ILE A 72 13.611 2.828 -1.691 1.00 0.00 C ATOM 990 CG1 ILE A 72 12.129 2.970 -2.047 1.00 0.00 C ATOM 991 CG2 ILE A 72 13.906 1.419 -1.186 1.00 0.00 C ATOM 992 CD1 ILE A 72 11.690 2.075 -3.187 1.00 0.00 C ATOM 0 H ILE A 72 15.954 3.109 -0.699 1.00 0.00 H new ATOM 0 HA ILE A 72 13.676 4.870 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 72 14.210 2.990 -2.587 1.00 0.00 H new ATOM 0 HG12 ILE A 72 11.529 2.742 -1.166 1.00 0.00 H new ATOM 0 HG13 ILE A 72 11.926 4.008 -2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 72 13.613 0.692 -1.944 1.00 0.00 H new ATOM 0 HG22 ILE A 72 14.972 1.321 -0.983 1.00 0.00 H new ATOM 0 HG23 ILE A 72 13.344 1.235 -0.270 1.00 0.00 H new ATOM 0 HD11 ILE A 72 10.629 2.230 -3.383 1.00 0.00 H new ATOM 0 HD12 ILE A 72 12.264 2.317 -4.082 1.00 0.00 H new ATOM 0 HD13 ILE A 72 11.861 1.033 -2.918 1.00 0.00 H new ATOM 1004 N LEU A 73 12.382 4.475 1.068 1.00 0.00 N ATOM 1005 CA LEU A 73 11.664 4.325 2.328 1.00 0.00 C ATOM 1006 C LEU A 73 10.313 3.638 2.120 1.00 0.00 C ATOM 1007 O LEU A 73 9.405 4.202 1.514 1.00 0.00 O ATOM 1008 CB LEU A 73 11.466 5.697 2.992 1.00 0.00 C ATOM 1009 CG LEU A 73 12.702 6.285 3.687 1.00 0.00 C ATOM 1010 CD1 LEU A 73 13.278 5.304 4.700 1.00 0.00 C ATOM 1011 CD2 LEU A 73 13.756 6.675 2.663 1.00 0.00 C ATOM 0 H LEU A 73 12.097 5.283 0.514 1.00 0.00 H new ATOM 0 HA LEU A 73 12.264 3.694 2.984 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.129 6.402 2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.665 5.612 3.726 1.00 0.00 H new ATOM 0 HG LEU A 73 12.392 7.182 4.224 1.00 0.00 H new ATOM 0 HD11 LEU A 73 14.153 5.746 5.178 1.00 0.00 H new ATOM 0 HD12 LEU A 73 12.526 5.079 5.457 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.568 4.384 4.192 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.624 7.090 3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.056 5.794 2.096 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.345 7.421 1.984 1.00 0.00 H new ATOM 1023 N CYS A 74 10.190 2.412 2.621 1.00 0.00 N ATOM 1024 CA CYS A 74 8.946 1.655 2.499 1.00 0.00 C ATOM 1025 C CYS A 74 8.640 0.905 3.796 1.00 0.00 C ATOM 1026 O CYS A 74 9.495 0.188 4.317 1.00 0.00 O ATOM 1027 CB CYS A 74 9.040 0.663 1.335 1.00 0.00 C ATOM 1028 SG CYS A 74 9.369 1.439 -0.281 1.00 0.00 S ATOM 0 H CYS A 74 10.935 1.921 3.115 1.00 0.00 H new ATOM 0 HA CYS A 74 8.137 2.359 2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 74 9.831 -0.056 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 74 8.107 0.102 1.273 1.00 0.00 H new ATOM 1033 N GLN A 75 7.413 1.060 4.307 1.00 0.00 N ATOM 1034 CA GLN A 75 7.009 0.400 5.554 1.00 0.00 C ATOM 1035 C GLN A 75 5.489 0.230 5.615 1.00 0.00 C ATOM 1036 O GLN A 75 4.753 0.858 4.853 1.00 0.00 O ATOM 1037 CB GLN A 75 7.470 1.201 6.785 1.00 0.00 C ATOM 1038 CG GLN A 75 8.971 1.484 6.837 1.00 0.00 C ATOM 1039 CD GLN A 75 9.377 2.219 8.100 1.00 0.00 C ATOM 1040 OE1 GLN A 75 9.393 3.449 8.139 1.00 0.00 O ATOM 1041 NE2 GLN A 75 9.707 1.464 9.142 1.00 0.00 N ATOM 0 H GLN A 75 6.686 1.633 3.879 1.00 0.00 H new ATOM 0 HA GLN A 75 7.486 -0.580 5.566 1.00 0.00 H new ATOM 0 HB2 GLN A 75 6.934 2.150 6.806 1.00 0.00 H new ATOM 0 HB3 GLN A 75 7.186 0.655 7.684 1.00 0.00 H new ATOM 0 HG2 GLN A 75 9.518 0.543 6.776 1.00 0.00 H new ATOM 0 HG3 GLN A 75 9.257 2.076 5.968 1.00 0.00 H new ATOM 0 HE21 GLN A 75 9.679 0.447 9.064 1.00 0.00 H new ATOM 0 HE22 GLN A 75 9.988 1.901 10.020 1.00 0.00 H new ATOM 1050 N THR A 76 5.027 -0.623 6.531 1.00 0.00 N ATOM 1051 CA THR A 76 3.599 -0.870 6.707 1.00 0.00 C ATOM 1052 C THR A 76 3.054 -0.085 7.902 1.00 0.00 C ATOM 1053 O THR A 76 3.537 -0.250 9.023 1.00 0.00 O ATOM 1054 CB THR A 76 3.315 -2.371 6.932 1.00 0.00 C ATOM 1055 OG1 THR A 76 3.724 -3.125 5.787 1.00 0.00 O ATOM 1056 CG2 THR A 76 1.838 -2.615 7.204 1.00 0.00 C ATOM 0 H THR A 76 5.625 -1.155 7.163 1.00 0.00 H new ATOM 0 HA THR A 76 3.103 -0.542 5.794 1.00 0.00 H new ATOM 0 HB THR A 76 3.884 -2.694 7.804 1.00 0.00 H new ATOM 0 HG1 THR A 76 3.097 -2.967 5.050 1.00 0.00 H new ATOM 0 HG21 THR A 76 1.668 -3.680 7.359 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.537 -2.066 8.096 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.250 -2.273 6.352 1.00 0.00 H new ATOM 1064 N PRO A 77 2.042 0.785 7.688 1.00 0.00 N ATOM 1065 CA PRO A 77 1.444 1.576 8.768 1.00 0.00 C ATOM 1066 C PRO A 77 1.021 0.703 9.943 1.00 0.00 C ATOM 1067 O PRO A 77 0.299 -0.279 9.771 1.00 0.00 O ATOM 1068 CB PRO A 77 0.218 2.233 8.115 1.00 0.00 C ATOM 1069 CG PRO A 77 0.034 1.526 6.812 1.00 0.00 C ATOM 1070 CD PRO A 77 1.401 1.075 6.397 1.00 0.00 C ATOM 0 HA PRO A 77 2.148 2.299 9.180 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.665 2.130 8.746 1.00 0.00 H new ATOM 0 HB3 PRO A 77 0.379 3.300 7.963 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -0.642 0.678 6.919 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -0.403 2.189 6.065 1.00 0.00 H new ATOM 0 HD2 PRO A 77 1.361 0.194 5.756 1.00 0.00 H new ATOM 0 HD3 PRO A 77 1.934 1.848 5.843 1.00 0.00 H new ATOM 1078 N ALA A 78 1.479 1.070 11.135 1.00 0.00 N ATOM 1079 CA ALA A 78 1.163 0.324 12.348 1.00 0.00 C ATOM 1080 C ALA A 78 1.709 -1.102 12.275 1.00 0.00 C ATOM 1081 O ALA A 78 2.922 -1.303 12.232 1.00 0.00 O ATOM 1082 CB ALA A 78 -0.339 0.326 12.603 1.00 0.00 C ATOM 0 H ALA A 78 2.074 1.884 11.287 1.00 0.00 H new ATOM 0 HA ALA A 78 1.649 0.820 13.188 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -0.554 -0.235 13.512 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -0.687 1.352 12.719 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -0.852 -0.138 11.760 1.00 0.00 H new ATOM 1088 N GLY A 79 0.815 -2.091 12.261 1.00 0.00 N ATOM 1089 CA GLY A 79 1.236 -3.465 12.204 1.00 0.00 C ATOM 1090 C GLY A 79 0.357 -4.339 11.321 1.00 0.00 C ATOM 1091 O GLY A 79 0.112 -5.497 11.656 1.00 0.00 O ATOM 0 H GLY A 79 -0.195 -1.954 12.289 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.261 -3.507 11.835 1.00 0.00 H new ATOM 0 HA3 GLY A 79 1.243 -3.876 13.214 1.00 0.00 H new ATOM 1095 N LEU A 80 -0.125 -3.800 10.198 1.00 0.00 N ATOM 1096 CA LEU A 80 -0.972 -4.581 9.295 1.00 0.00 C ATOM 1097 C LEU A 80 -0.266 -5.866 8.869 1.00 0.00 C ATOM 1098 O LEU A 80 -0.547 -6.923 9.471 1.00 0.00 O ATOM 1099 CB LEU A 80 -1.354 -3.771 8.052 1.00 0.00 C ATOM 1100 CG LEU A 80 -2.545 -2.830 8.216 1.00 0.00 C ATOM 1101 CD1 LEU A 80 -2.658 -1.916 7.011 1.00 0.00 C ATOM 1102 CD2 LEU A 80 -3.825 -3.631 8.393 1.00 0.00 C ATOM 1103 OXT LEU A 80 0.564 -5.803 7.937 1.00 0.00 O ATOM 0 H LEU A 80 0.053 -2.842 9.896 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.882 -4.835 9.839 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.489 -3.183 7.744 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.572 -4.466 7.241 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.391 -2.218 9.105 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -3.511 -1.249 7.139 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.747 -1.326 6.916 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.798 -2.515 6.111 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -4.668 -2.949 8.509 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -3.985 -4.260 7.517 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.742 -4.259 9.280 1.00 0.00 H new