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 Single : A 15 SER OG : rot 33:sc= 0.61 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0058 USER MOD Single : A 20 THR OG1 : rot 66:sc= 0.181 USER MOD Single : A 22 GLN : amide:sc= -3.49! C(o=-3.5!,f=-3.8!) USER MOD Single : A 26 THR OG1 : rot 137:sc= -0.0431 USER MOD Single : A 38 ASN : amide:sc= -0.426 X(o=-0.43,f=-0.58) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.4 X(o=-1.4,f=-1.1) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.531 K(o=-0.53,f=-1.7) USER MOD Single : A 51 SER OG : rot 76:sc= 0.122 USER MOD Single : A 52 THR OG1 : rot 56:sc= 0.12 USER MOD Single : A 58 GLN : amide:sc= -1.17 K(o=-1.2,f=-6.6!) USER MOD Single : A 70 GLN :FLIP amide:sc= -1.31 F(o=-2.5!,f=-1.3) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 THR OG1 : rot -69:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 197 N CYS A 14 -2.460 6.133 1.743 1.00 0.00 N ATOM 198 CA CYS A 14 -1.417 6.330 2.752 1.00 0.00 C ATOM 199 C CYS A 14 -0.978 7.789 2.833 1.00 0.00 C ATOM 200 O CYS A 14 -0.370 8.314 1.901 1.00 0.00 O ATOM 201 CB CYS A 14 -0.203 5.453 2.430 1.00 0.00 C ATOM 202 SG CYS A 14 0.563 4.675 3.887 1.00 0.00 S ATOM 0 HA CYS A 14 -1.837 6.046 3.717 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.508 4.672 1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.545 6.061 1.921 1.00 0.00 H new ATOM 207 N SER A 15 -1.293 8.441 3.949 1.00 0.00 N ATOM 208 CA SER A 15 -0.909 9.833 4.139 1.00 0.00 C ATOM 209 C SER A 15 0.384 9.889 4.938 1.00 0.00 C ATOM 210 O SER A 15 0.430 9.484 6.100 1.00 0.00 O ATOM 211 CB SER A 15 -2.015 10.606 4.862 1.00 0.00 C ATOM 212 OG SER A 15 -2.289 10.039 6.132 1.00 0.00 O ATOM 0 H SER A 15 -1.808 8.031 4.728 1.00 0.00 H new ATOM 0 HA SER A 15 -0.756 10.298 3.165 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.716 11.647 4.982 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.921 10.603 4.256 1.00 0.00 H new ATOM 0 HG SER A 15 -1.466 9.662 6.506 1.00 0.00 H new ATOM 218 N GLY A 16 1.430 10.392 4.305 1.00 0.00 N ATOM 219 CA GLY A 16 2.718 10.451 4.938 1.00 0.00 C ATOM 220 C GLY A 16 3.812 10.882 3.982 1.00 0.00 C ATOM 221 O GLY A 16 3.555 11.557 2.985 1.00 0.00 O ATOM 0 H GLY A 16 1.404 10.763 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.677 11.147 5.776 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.963 9.472 5.349 1.00 0.00 H new ATOM 225 N LEU A 17 5.041 10.481 4.301 1.00 0.00 N ATOM 226 CA LEU A 17 6.199 10.768 3.470 1.00 0.00 C ATOM 227 C LEU A 17 6.109 10.019 2.139 1.00 0.00 C ATOM 228 O LEU A 17 6.436 10.563 1.084 1.00 0.00 O ATOM 229 CB LEU A 17 7.474 10.354 4.224 1.00 0.00 C ATOM 230 CG LEU A 17 8.767 11.029 3.768 1.00 0.00 C ATOM 231 CD1 LEU A 17 9.213 10.495 2.415 1.00 0.00 C ATOM 232 CD2 LEU A 17 8.565 12.530 3.721 1.00 0.00 C ATOM 0 H LEU A 17 5.258 9.948 5.143 1.00 0.00 H new ATOM 0 HA LEU A 17 6.228 11.836 3.256 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.331 10.565 5.284 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.596 9.275 4.127 1.00 0.00 H new ATOM 0 HG LEU A 17 9.557 10.801 4.484 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.135 10.992 2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.386 9.421 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.438 10.689 1.674 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.487 13.011 3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.765 12.768 3.020 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.297 12.892 4.714 1.00 0.00 H new ATOM 244 N TYR A 18 5.648 8.772 2.199 1.00 0.00 N ATOM 245 CA TYR A 18 5.535 7.933 1.002 1.00 0.00 C ATOM 246 C TYR A 18 4.346 8.347 0.142 1.00 0.00 C ATOM 247 O TYR A 18 4.417 8.351 -1.088 1.00 0.00 O ATOM 248 CB TYR A 18 5.376 6.477 1.440 1.00 0.00 C ATOM 249 CG TYR A 18 5.863 6.229 2.852 1.00 0.00 C ATOM 250 CD1 TYR A 18 7.216 6.265 3.150 1.00 0.00 C ATOM 251 CD2 TYR A 18 4.969 5.977 3.887 1.00 0.00 C ATOM 252 CE1 TYR A 18 7.672 6.054 4.436 1.00 0.00 C ATOM 253 CE2 TYR A 18 5.417 5.763 5.178 1.00 0.00 C ATOM 254 CZ TYR A 18 6.769 5.803 5.447 1.00 0.00 C ATOM 255 OH TYR A 18 7.217 5.595 6.731 1.00 0.00 O ATOM 0 H TYR A 18 5.346 8.318 3.061 1.00 0.00 H new ATOM 0 HA TYR A 18 6.436 8.054 0.400 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.326 6.194 1.369 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.927 5.834 0.753 1.00 0.00 H new ATOM 0 HD1 TYR A 18 7.927 6.462 2.361 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.909 5.948 3.680 1.00 0.00 H new ATOM 0 HE1 TYR A 18 8.730 6.085 4.649 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.711 5.566 5.971 1.00 0.00 H new ATOM 0 HH TYR A 18 6.452 5.433 7.322 1.00 0.00 H new ATOM 265 N GLY A 19 3.272 8.709 0.816 1.00 0.00 N ATOM 266 CA GLY A 19 2.063 9.187 0.159 1.00 0.00 C ATOM 267 C GLY A 19 1.449 8.216 -0.843 1.00 0.00 C ATOM 268 O GLY A 19 0.337 8.450 -1.316 1.00 0.00 O ATOM 0 H GLY A 19 3.209 8.682 1.834 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.319 9.417 0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.292 10.120 -0.355 1.00 0.00 H new ATOM 272 N THR A 20 2.147 7.129 -1.175 1.00 0.00 N ATOM 273 CA THR A 20 1.632 6.179 -2.155 1.00 0.00 C ATOM 274 C THR A 20 1.219 4.857 -1.515 1.00 0.00 C ATOM 275 O THR A 20 1.867 4.370 -0.589 1.00 0.00 O ATOM 276 CB THR A 20 2.674 5.903 -3.254 1.00 0.00 C ATOM 277 OG1 THR A 20 3.275 7.133 -3.676 1.00 0.00 O ATOM 278 CG2 THR A 20 2.031 5.219 -4.449 1.00 0.00 C ATOM 0 H THR A 20 3.058 6.889 -0.784 1.00 0.00 H new ATOM 0 HA THR A 20 0.747 6.639 -2.595 1.00 0.00 H new ATOM 0 HB THR A 20 3.438 5.243 -2.842 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.800 7.510 -2.940 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.787 5.034 -5.212 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.594 4.271 -4.134 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.251 5.860 -4.859 1.00 0.00 H new ATOM 286 N ALA A 21 0.128 4.286 -2.023 1.00 0.00 N ATOM 287 CA ALA A 21 -0.387 3.015 -1.527 1.00 0.00 C ATOM 288 C ALA A 21 -0.265 1.934 -2.599 1.00 0.00 C ATOM 289 O ALA A 21 -1.086 1.863 -3.513 1.00 0.00 O ATOM 290 CB ALA A 21 -1.838 3.172 -1.091 1.00 0.00 C ATOM 0 H ALA A 21 -0.419 4.689 -2.784 1.00 0.00 H new ATOM 0 HA ALA A 21 0.206 2.710 -0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.213 2.217 -0.722 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.901 3.917 -0.298 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.440 3.494 -1.940 1.00 0.00 H new ATOM 296 N GLN A 22 0.759 1.088 -2.482 1.00 0.00 N ATOM 297 CA GLN A 22 0.991 0.027 -3.462 1.00 0.00 C ATOM 298 C GLN A 22 1.292 -1.304 -2.779 1.00 0.00 C ATOM 299 O GLN A 22 1.277 -1.403 -1.552 1.00 0.00 O ATOM 300 CB GLN A 22 2.170 0.400 -4.367 1.00 0.00 C ATOM 301 CG GLN A 22 2.157 1.844 -4.845 1.00 0.00 C ATOM 302 CD GLN A 22 1.422 2.026 -6.158 1.00 0.00 C ATOM 303 OE1 GLN A 22 2.014 1.926 -7.233 1.00 0.00 O ATOM 304 NE2 GLN A 22 0.126 2.303 -6.079 1.00 0.00 N ATOM 0 H GLN A 22 1.438 1.116 -1.722 1.00 0.00 H new ATOM 0 HA GLN A 22 0.083 -0.081 -4.054 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.099 0.216 -3.828 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.169 -0.258 -5.236 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.690 2.469 -4.084 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.183 2.193 -4.958 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.325 2.377 -5.167 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.419 2.442 -6.930 1.00 0.00 H new ATOM 313 N CYS A 23 1.565 -2.328 -3.588 1.00 0.00 N ATOM 314 CA CYS A 23 1.896 -3.652 -3.071 1.00 0.00 C ATOM 315 C CYS A 23 3.219 -4.118 -3.671 1.00 0.00 C ATOM 316 O CYS A 23 3.289 -4.469 -4.848 1.00 0.00 O ATOM 317 CB CYS A 23 0.786 -4.661 -3.382 1.00 0.00 C ATOM 318 SG CYS A 23 -0.870 -4.151 -2.816 1.00 0.00 S ATOM 0 H CYS A 23 1.563 -2.264 -4.606 1.00 0.00 H new ATOM 0 HA CYS A 23 1.992 -3.587 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.754 -4.828 -4.459 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.038 -5.615 -2.919 1.00 0.00 H new ATOM 323 N CYS A 24 4.266 -4.111 -2.853 1.00 0.00 N ATOM 324 CA CYS A 24 5.598 -4.503 -3.301 1.00 0.00 C ATOM 325 C CYS A 24 6.019 -5.844 -2.706 1.00 0.00 C ATOM 326 O CYS A 24 5.545 -6.242 -1.642 1.00 0.00 O ATOM 327 CB CYS A 24 6.617 -3.432 -2.901 1.00 0.00 C ATOM 328 SG CYS A 24 5.970 -1.725 -2.890 1.00 0.00 S ATOM 0 H CYS A 24 4.218 -3.837 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 24 5.566 -4.604 -4.386 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.999 -3.667 -1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.462 -3.481 -3.587 1.00 0.00 H new ATOM 333 N ALA A 25 6.915 -6.536 -3.408 1.00 0.00 N ATOM 334 CA ALA A 25 7.429 -7.820 -2.952 1.00 0.00 C ATOM 335 C ALA A 25 8.682 -7.604 -2.121 1.00 0.00 C ATOM 336 O ALA A 25 9.252 -6.512 -2.121 1.00 0.00 O ATOM 337 CB ALA A 25 7.722 -8.727 -4.138 1.00 0.00 C ATOM 0 H ALA A 25 7.300 -6.224 -4.300 1.00 0.00 H new ATOM 0 HA ALA A 25 6.675 -8.306 -2.333 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.105 -9.682 -3.779 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.805 -8.893 -4.704 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.465 -8.256 -4.781 1.00 0.00 H new ATOM 343 N THR A 26 9.116 -8.639 -1.417 1.00 0.00 N ATOM 344 CA THR A 26 10.301 -8.527 -0.576 1.00 0.00 C ATOM 345 C THR A 26 11.275 -9.681 -0.793 1.00 0.00 C ATOM 346 O THR A 26 10.897 -10.750 -1.271 1.00 0.00 O ATOM 347 CB THR A 26 9.937 -8.454 0.913 1.00 0.00 C ATOM 348 OG1 THR A 26 11.098 -8.121 1.679 1.00 0.00 O ATOM 349 CG2 THR A 26 9.372 -9.778 1.400 1.00 0.00 C ATOM 0 H THR A 26 8.672 -9.557 -1.410 1.00 0.00 H new ATOM 0 HA THR A 26 10.788 -7.598 -0.873 1.00 0.00 H new ATOM 0 HB THR A 26 9.177 -7.684 1.041 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.862 -7.454 2.357 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.122 -9.700 2.458 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.474 -10.021 0.832 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.114 -10.564 1.260 1.00 0.00 H new ATOM 357 N ASP A 27 12.535 -9.446 -0.434 1.00 0.00 N ATOM 358 CA ASP A 27 13.581 -10.447 -0.588 1.00 0.00 C ATOM 359 C ASP A 27 13.536 -11.469 0.541 1.00 0.00 C ATOM 360 O ASP A 27 12.587 -11.509 1.326 1.00 0.00 O ATOM 361 CB ASP A 27 14.954 -9.771 -0.628 1.00 0.00 C ATOM 362 CG ASP A 27 15.528 -9.530 0.754 1.00 0.00 C ATOM 363 OD1 ASP A 27 14.874 -8.831 1.553 1.00 0.00 O ATOM 364 OD2 ASP A 27 16.630 -10.045 1.037 1.00 0.00 O ATOM 0 H ASP A 27 12.855 -8.565 -0.032 1.00 0.00 H new ATOM 0 HA ASP A 27 13.410 -10.972 -1.528 1.00 0.00 H new ATOM 0 HB2 ASP A 27 15.644 -10.392 -1.200 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.871 -8.820 -1.153 1.00 0.00 H new ATOM 369 N VAL A 28 14.571 -12.294 0.613 1.00 0.00 N ATOM 370 CA VAL A 28 14.668 -13.332 1.630 1.00 0.00 C ATOM 371 C VAL A 28 14.745 -12.763 3.048 1.00 0.00 C ATOM 372 O VAL A 28 14.044 -13.229 3.948 1.00 0.00 O ATOM 373 CB VAL A 28 15.886 -14.236 1.382 1.00 0.00 C ATOM 374 CG1 VAL A 28 15.619 -15.148 0.200 1.00 0.00 C ATOM 375 CG2 VAL A 28 17.141 -13.408 1.149 1.00 0.00 C ATOM 0 H VAL A 28 15.364 -12.263 -0.028 1.00 0.00 H new ATOM 0 HA VAL A 28 13.752 -13.918 1.551 1.00 0.00 H new ATOM 0 HB VAL A 28 16.051 -14.847 2.269 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.486 -15.786 0.030 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.747 -15.768 0.409 1.00 0.00 H new ATOM 0 HG13 VAL A 28 15.431 -14.546 -0.689 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.988 -14.072 0.976 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.998 -12.768 0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.337 -12.790 2.025 1.00 0.00 H new ATOM 385 N LEU A 29 15.589 -11.756 3.244 1.00 0.00 N ATOM 386 CA LEU A 29 15.770 -11.154 4.561 1.00 0.00 C ATOM 387 C LEU A 29 14.607 -10.234 4.935 1.00 0.00 C ATOM 388 O LEU A 29 14.400 -9.934 6.111 1.00 0.00 O ATOM 389 CB LEU A 29 17.089 -10.388 4.598 1.00 0.00 C ATOM 390 CG LEU A 29 18.296 -11.192 4.121 1.00 0.00 C ATOM 391 CD1 LEU A 29 19.517 -10.296 4.000 1.00 0.00 C ATOM 392 CD2 LEU A 29 18.567 -12.347 5.073 1.00 0.00 C ATOM 0 H LEU A 29 16.159 -11.339 2.508 1.00 0.00 H new ATOM 0 HA LEU A 29 15.793 -11.957 5.297 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.995 -9.495 3.980 1.00 0.00 H new ATOM 0 HB3 LEU A 29 17.272 -10.051 5.618 1.00 0.00 H new ATOM 0 HG LEU A 29 18.076 -11.602 3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 29 20.368 -10.885 3.659 1.00 0.00 H new ATOM 0 HD12 LEU A 29 19.315 -9.501 3.282 1.00 0.00 H new ATOM 0 HD13 LEU A 29 19.745 -9.858 4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 29 19.430 -12.913 4.722 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.770 -11.957 6.070 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.695 -13.000 5.110 1.00 0.00 H new ATOM 404 N GLY A 30 13.850 -9.792 3.934 1.00 0.00 N ATOM 405 CA GLY A 30 12.715 -8.921 4.194 1.00 0.00 C ATOM 406 C GLY A 30 12.923 -7.494 3.712 1.00 0.00 C ATOM 407 O GLY A 30 11.971 -6.716 3.650 1.00 0.00 O ATOM 0 H GLY A 30 14.001 -10.020 2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.831 -9.335 3.709 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.514 -8.909 5.265 1.00 0.00 H new ATOM 411 N VAL A 31 14.161 -7.141 3.378 1.00 0.00 N ATOM 412 CA VAL A 31 14.459 -5.798 2.895 1.00 0.00 C ATOM 413 C VAL A 31 14.610 -5.781 1.377 1.00 0.00 C ATOM 414 O VAL A 31 15.603 -6.273 0.841 1.00 0.00 O ATOM 415 CB VAL A 31 15.750 -5.244 3.532 1.00 0.00 C ATOM 416 CG1 VAL A 31 16.027 -3.830 3.040 1.00 0.00 C ATOM 417 CG2 VAL A 31 15.654 -5.276 5.049 1.00 0.00 C ATOM 0 H VAL A 31 14.968 -7.762 3.433 1.00 0.00 H new ATOM 0 HA VAL A 31 13.619 -5.166 3.183 1.00 0.00 H new ATOM 0 HB VAL A 31 16.582 -5.879 3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.942 -3.457 3.501 1.00 0.00 H new ATOM 0 HG12 VAL A 31 16.144 -3.838 1.956 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.194 -3.181 3.310 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.574 -4.881 5.480 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.811 -4.666 5.373 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.508 -6.303 5.383 1.00 0.00 H new ATOM 427 N ALA A 32 13.622 -5.202 0.694 1.00 0.00 N ATOM 428 CA ALA A 32 13.638 -5.102 -0.764 1.00 0.00 C ATOM 429 C ALA A 32 12.348 -4.482 -1.294 1.00 0.00 C ATOM 430 O ALA A 32 11.342 -4.411 -0.589 1.00 0.00 O ATOM 431 CB ALA A 32 13.854 -6.470 -1.397 1.00 0.00 C ATOM 0 H ALA A 32 12.796 -4.793 1.131 1.00 0.00 H new ATOM 0 HA ALA A 32 14.468 -4.450 -1.037 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.862 -6.371 -2.483 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.807 -6.879 -1.062 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.047 -7.140 -1.100 1.00 0.00 H new ATOM 437 N ASP A 33 12.397 -4.036 -2.544 1.00 0.00 N ATOM 438 CA ASP A 33 11.245 -3.424 -3.204 1.00 0.00 C ATOM 439 C ASP A 33 11.100 -4.001 -4.613 1.00 0.00 C ATOM 440 O ASP A 33 11.265 -3.294 -5.609 1.00 0.00 O ATOM 441 CB ASP A 33 11.421 -1.898 -3.249 1.00 0.00 C ATOM 442 CG ASP A 33 11.540 -1.301 -1.860 1.00 0.00 C ATOM 443 OD1 ASP A 33 12.619 -1.436 -1.247 1.00 0.00 O ATOM 444 OD2 ASP A 33 10.553 -0.702 -1.386 1.00 0.00 O ATOM 0 H ASP A 33 13.232 -4.087 -3.128 1.00 0.00 H new ATOM 0 HA ASP A 33 10.337 -3.646 -2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 33 12.312 -1.652 -3.827 1.00 0.00 H new ATOM 0 HB3 ASP A 33 10.572 -1.450 -3.765 1.00 0.00 H new ATOM 449 N LEU A 34 10.791 -5.297 -4.679 1.00 0.00 N ATOM 450 CA LEU A 34 10.658 -6.005 -5.949 1.00 0.00 C ATOM 451 C LEU A 34 9.223 -6.026 -6.459 1.00 0.00 C ATOM 452 O LEU A 34 8.288 -6.231 -5.693 1.00 0.00 O ATOM 453 CB LEU A 34 11.128 -7.443 -5.764 1.00 0.00 C ATOM 454 CG LEU A 34 12.256 -7.613 -4.749 1.00 0.00 C ATOM 455 CD1 LEU A 34 12.378 -9.063 -4.315 1.00 0.00 C ATOM 456 CD2 LEU A 34 13.566 -7.116 -5.334 1.00 0.00 C ATOM 0 H LEU A 34 10.627 -5.880 -3.858 1.00 0.00 H new ATOM 0 HA LEU A 34 11.265 -5.476 -6.684 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.280 -8.052 -5.452 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.461 -7.830 -6.727 1.00 0.00 H new ATOM 0 HG LEU A 34 12.020 -7.017 -3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 34 13.188 -9.159 -3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.443 -9.386 -3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.591 -9.686 -5.184 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.363 -7.242 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.804 -7.688 -6.231 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.473 -6.061 -5.590 1.00 0.00 H new ATOM 468 N ASP A 35 9.063 -5.820 -7.763 1.00 0.00 N ATOM 469 CA ASP A 35 7.752 -5.856 -8.401 1.00 0.00 C ATOM 470 C ASP A 35 6.706 -5.111 -7.584 1.00 0.00 C ATOM 471 O ASP A 35 5.957 -5.718 -6.817 1.00 0.00 O ATOM 472 CB ASP A 35 7.312 -7.307 -8.599 1.00 0.00 C ATOM 473 CG ASP A 35 8.298 -8.099 -9.434 1.00 0.00 C ATOM 474 OD1 ASP A 35 8.282 -7.950 -10.674 1.00 0.00 O ATOM 475 OD2 ASP A 35 9.088 -8.868 -8.847 1.00 0.00 O ATOM 0 H ASP A 35 9.833 -5.625 -8.403 1.00 0.00 H new ATOM 0 HA ASP A 35 7.839 -5.359 -9.367 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.197 -7.785 -7.626 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.334 -7.325 -9.081 1.00 0.00 H new ATOM 480 N CYS A 36 6.650 -3.799 -7.754 1.00 0.00 N ATOM 481 CA CYS A 36 5.675 -2.990 -7.028 1.00 0.00 C ATOM 482 C CYS A 36 4.976 -2.014 -7.971 1.00 0.00 C ATOM 483 O CYS A 36 5.614 -1.379 -8.810 1.00 0.00 O ATOM 484 CB CYS A 36 6.333 -2.232 -5.869 1.00 0.00 C ATOM 485 SG CYS A 36 5.138 -1.468 -4.728 1.00 0.00 S ATOM 0 H CYS A 36 7.260 -3.273 -8.380 1.00 0.00 H new ATOM 0 HA CYS A 36 4.930 -3.666 -6.609 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.968 -2.919 -5.310 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.982 -1.456 -6.275 1.00 0.00 H new ATOM 490 N ALA A 37 3.658 -1.901 -7.823 1.00 0.00 N ATOM 491 CA ALA A 37 2.862 -1.017 -8.670 1.00 0.00 C ATOM 492 C ALA A 37 1.483 -0.764 -8.073 1.00 0.00 C ATOM 493 O ALA A 37 1.186 -1.198 -6.960 1.00 0.00 O ATOM 494 CB ALA A 37 2.724 -1.616 -10.058 1.00 0.00 C ATOM 0 H ALA A 37 3.119 -2.411 -7.124 1.00 0.00 H new ATOM 0 HA ALA A 37 3.379 -0.060 -8.736 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.129 -0.951 -10.684 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.712 -1.742 -10.500 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.231 -2.586 -9.988 1.00 0.00 H new ATOM 500 N ASN A 38 0.647 -0.055 -8.826 1.00 0.00 N ATOM 501 CA ASN A 38 -0.708 0.262 -8.384 1.00 0.00 C ATOM 502 C ASN A 38 -1.496 -1.018 -8.094 1.00 0.00 C ATOM 503 O ASN A 38 -1.576 -1.911 -8.939 1.00 0.00 O ATOM 504 CB ASN A 38 -1.434 1.101 -9.454 1.00 0.00 C ATOM 505 CG ASN A 38 -1.941 0.257 -10.609 1.00 0.00 C ATOM 506 OD1 ASN A 38 -3.083 -0.204 -10.600 1.00 0.00 O ATOM 507 ND2 ASN A 38 -1.093 0.047 -11.611 1.00 0.00 N ATOM 0 H ASN A 38 0.885 0.312 -9.748 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.642 0.842 -7.464 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -2.273 1.623 -8.994 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -0.755 1.863 -9.836 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.380 -0.515 -12.413 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.156 0.448 -11.578 1.00 0.00 H new ATOM 514 N PRO A 39 -2.081 -1.135 -6.885 1.00 0.00 N ATOM 515 CA PRO A 39 -2.859 -2.305 -6.495 1.00 0.00 C ATOM 516 C PRO A 39 -4.342 -2.155 -6.835 1.00 0.00 C ATOM 517 O PRO A 39 -4.935 -1.108 -6.576 1.00 0.00 O ATOM 518 CB PRO A 39 -2.654 -2.332 -4.987 1.00 0.00 C ATOM 519 CG PRO A 39 -2.559 -0.895 -4.591 1.00 0.00 C ATOM 520 CD PRO A 39 -2.031 -0.142 -5.793 1.00 0.00 C ATOM 0 HA PRO A 39 -2.548 -3.214 -7.011 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.484 -2.827 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -1.748 -2.877 -4.720 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.535 -0.511 -4.293 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.894 -0.773 -3.736 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.644 0.731 -6.018 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.015 0.216 -5.625 1.00 0.00 H new ATOM 528 N PRO A 40 -4.967 -3.194 -7.423 1.00 0.00 N ATOM 529 CA PRO A 40 -6.376 -3.145 -7.792 1.00 0.00 C ATOM 530 C PRO A 40 -7.295 -3.669 -6.692 1.00 0.00 C ATOM 531 O PRO A 40 -7.273 -4.855 -6.363 1.00 0.00 O ATOM 532 CB PRO A 40 -6.396 -4.076 -8.985 1.00 0.00 C ATOM 533 CG PRO A 40 -5.429 -5.158 -8.617 1.00 0.00 C ATOM 534 CD PRO A 40 -4.373 -4.501 -7.756 1.00 0.00 C ATOM 0 HA PRO A 40 -6.734 -2.133 -7.981 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -7.394 -4.476 -9.162 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.092 -3.562 -9.897 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.930 -5.961 -8.075 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.985 -5.603 -9.507 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.163 -5.087 -6.861 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.430 -4.389 -8.292 1.00 0.00 H new ATOM 542 N ALA A 41 -8.106 -2.776 -6.129 1.00 0.00 N ATOM 543 CA ALA A 41 -9.049 -3.151 -5.080 1.00 0.00 C ATOM 544 C ALA A 41 -9.926 -1.971 -4.687 1.00 0.00 C ATOM 545 O ALA A 41 -9.810 -0.881 -5.249 1.00 0.00 O ATOM 546 CB ALA A 41 -8.309 -3.682 -3.864 1.00 0.00 C ATOM 0 H ALA A 41 -8.128 -1.788 -6.382 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.692 -3.939 -5.472 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.028 -3.957 -3.092 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.727 -4.559 -4.147 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.641 -2.912 -3.480 1.00 0.00 H new ATOM 552 N THR A 42 -10.804 -2.195 -3.717 1.00 0.00 N ATOM 553 CA THR A 42 -11.668 -1.146 -3.210 1.00 0.00 C ATOM 554 C THR A 42 -11.236 -0.784 -1.792 1.00 0.00 C ATOM 555 O THR A 42 -11.739 -1.343 -0.818 1.00 0.00 O ATOM 556 CB THR A 42 -13.138 -1.591 -3.196 1.00 0.00 C ATOM 557 OG1 THR A 42 -13.526 -2.047 -4.498 1.00 0.00 O ATOM 558 CG2 THR A 42 -14.035 -0.443 -2.769 1.00 0.00 C ATOM 0 H THR A 42 -10.934 -3.101 -3.266 1.00 0.00 H new ATOM 0 HA THR A 42 -11.581 -0.281 -3.867 1.00 0.00 H new ATOM 0 HB THR A 42 -13.245 -2.408 -2.482 1.00 0.00 H new ATOM 0 HG1 THR A 42 -14.464 -2.330 -4.479 1.00 0.00 H new ATOM 0 HG21 THR A 42 -15.073 -0.775 -2.764 1.00 0.00 H new ATOM 0 HG22 THR A 42 -13.754 -0.115 -1.768 1.00 0.00 H new ATOM 0 HG23 THR A 42 -13.922 0.386 -3.468 1.00 0.00 H new ATOM 566 N LEU A 43 -10.303 0.157 -1.685 1.00 0.00 N ATOM 567 CA LEU A 43 -9.780 0.568 -0.383 1.00 0.00 C ATOM 568 C LEU A 43 -10.862 1.219 0.471 1.00 0.00 C ATOM 569 O LEU A 43 -11.443 2.235 0.090 1.00 0.00 O ATOM 570 CB LEU A 43 -8.596 1.531 -0.544 1.00 0.00 C ATOM 571 CG LEU A 43 -7.541 1.124 -1.585 1.00 0.00 C ATOM 572 CD1 LEU A 43 -6.279 1.953 -1.413 1.00 0.00 C ATOM 573 CD2 LEU A 43 -7.218 -0.363 -1.489 1.00 0.00 C ATOM 0 H LEU A 43 -9.894 0.649 -2.480 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.435 -0.333 0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.985 2.513 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.104 1.637 0.423 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.954 1.315 -2.575 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.542 1.652 -2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.517 3.009 -1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.872 1.793 -0.415 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.469 -0.622 -2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.831 -0.588 -0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.123 -0.944 -1.666 1.00 0.00 H new ATOM 585 N ALA A 44 -11.125 0.624 1.631 1.00 0.00 N ATOM 586 CA ALA A 44 -12.129 1.146 2.549 1.00 0.00 C ATOM 587 C ALA A 44 -11.484 1.605 3.852 1.00 0.00 C ATOM 588 O ALA A 44 -11.846 2.646 4.401 1.00 0.00 O ATOM 589 CB ALA A 44 -13.191 0.095 2.825 1.00 0.00 C ATOM 0 H ALA A 44 -10.655 -0.221 1.957 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.605 2.008 2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -13.934 0.500 3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.676 -0.186 1.890 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -12.726 -0.784 3.271 1.00 0.00 H new ATOM 595 N ASN A 45 -10.524 0.824 4.339 1.00 0.00 N ATOM 596 CA ASN A 45 -9.817 1.152 5.572 1.00 0.00 C ATOM 597 C ASN A 45 -8.406 0.568 5.560 1.00 0.00 C ATOM 598 O ASN A 45 -7.930 0.098 4.525 1.00 0.00 O ATOM 599 CB ASN A 45 -10.583 0.627 6.791 1.00 0.00 C ATOM 600 CG ASN A 45 -11.981 1.203 6.895 1.00 0.00 C ATOM 601 OD1 ASN A 45 -12.190 2.251 7.505 1.00 0.00 O ATOM 602 ND2 ASN A 45 -12.950 0.516 6.300 1.00 0.00 N ATOM 0 H ASN A 45 -10.218 -0.043 3.897 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.748 2.238 5.638 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.645 -0.460 6.736 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.026 0.869 7.697 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -13.912 0.853 6.338 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.732 -0.349 5.805 1.00 0.00 H new ATOM 609 N ALA A 46 -7.741 0.602 6.711 1.00 0.00 N ATOM 610 CA ALA A 46 -6.386 0.073 6.828 1.00 0.00 C ATOM 611 C ALA A 46 -6.361 -1.435 6.604 1.00 0.00 C ATOM 612 O ALA A 46 -5.470 -1.957 5.934 1.00 0.00 O ATOM 613 CB ALA A 46 -5.798 0.415 8.189 1.00 0.00 C ATOM 0 H ALA A 46 -8.118 0.990 7.576 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.776 0.539 6.054 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.787 0.013 8.260 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.768 1.498 8.310 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.417 -0.021 8.973 1.00 0.00 H new ATOM 619 N THR A 47 -7.347 -2.131 7.164 1.00 0.00 N ATOM 620 CA THR A 47 -7.438 -3.574 7.031 1.00 0.00 C ATOM 621 C THR A 47 -7.815 -3.962 5.608 1.00 0.00 C ATOM 622 O THR A 47 -7.238 -4.885 5.033 1.00 0.00 O ATOM 623 CB THR A 47 -8.471 -4.146 8.016 1.00 0.00 C ATOM 624 OG1 THR A 47 -8.014 -3.971 9.361 1.00 0.00 O ATOM 625 CG2 THR A 47 -8.721 -5.620 7.750 1.00 0.00 C ATOM 0 H THR A 47 -8.096 -1.712 7.716 1.00 0.00 H new ATOM 0 HA THR A 47 -6.459 -3.993 7.262 1.00 0.00 H new ATOM 0 HB THR A 47 -9.407 -3.606 7.876 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.678 -4.336 9.982 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.455 -5.999 8.461 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.099 -5.748 6.736 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.789 -6.173 7.862 1.00 0.00 H new ATOM 633 N HIS A 48 -8.792 -3.257 5.048 1.00 0.00 N ATOM 634 CA HIS A 48 -9.231 -3.520 3.686 1.00 0.00 C ATOM 635 C HIS A 48 -8.056 -3.355 2.732 1.00 0.00 C ATOM 636 O HIS A 48 -7.941 -4.069 1.736 1.00 0.00 O ATOM 637 CB HIS A 48 -10.364 -2.569 3.301 1.00 0.00 C ATOM 638 CG HIS A 48 -11.244 -3.094 2.207 1.00 0.00 C ATOM 639 ND1 HIS A 48 -12.621 -3.100 2.288 1.00 0.00 N ATOM 640 CD2 HIS A 48 -10.938 -3.633 1.001 1.00 0.00 C ATOM 641 CE1 HIS A 48 -13.123 -3.619 1.181 1.00 0.00 C ATOM 642 NE2 HIS A 48 -12.124 -3.949 0.386 1.00 0.00 N ATOM 0 H HIS A 48 -9.293 -2.502 5.516 1.00 0.00 H new ATOM 0 HA HIS A 48 -9.604 -4.542 3.621 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.974 -2.369 4.182 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.937 -1.617 2.986 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.947 -3.785 0.600 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.173 -3.750 0.964 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -12.217 -4.371 -0.538 1.00 0.00 H new ATOM 651 N PHE A 49 -7.184 -2.403 3.052 1.00 0.00 N ATOM 652 CA PHE A 49 -6.000 -2.152 2.244 1.00 0.00 C ATOM 653 C PHE A 49 -5.051 -3.341 2.345 1.00 0.00 C ATOM 654 O PHE A 49 -4.416 -3.725 1.364 1.00 0.00 O ATOM 655 CB PHE A 49 -5.300 -0.865 2.700 1.00 0.00 C ATOM 656 CG PHE A 49 -4.022 -0.577 1.963 1.00 0.00 C ATOM 657 CD1 PHE A 49 -3.931 -0.763 0.592 1.00 0.00 C ATOM 658 CD2 PHE A 49 -2.907 -0.121 2.648 1.00 0.00 C ATOM 659 CE1 PHE A 49 -2.753 -0.503 -0.081 1.00 0.00 C ATOM 660 CE2 PHE A 49 -1.726 0.140 1.981 1.00 0.00 C ATOM 661 CZ PHE A 49 -1.649 -0.050 0.615 1.00 0.00 C ATOM 0 H PHE A 49 -7.277 -1.794 3.865 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.300 -2.023 1.204 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.982 -0.025 2.568 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.086 -0.937 3.766 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.792 -1.116 0.043 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.962 0.032 3.716 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.695 -0.654 -1.149 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -0.863 0.492 2.527 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.727 0.155 0.092 1.00 0.00 H new ATOM 671 N GLU A 50 -4.956 -3.916 3.542 1.00 0.00 N ATOM 672 CA GLU A 50 -4.106 -5.079 3.761 1.00 0.00 C ATOM 673 C GLU A 50 -4.570 -6.230 2.877 1.00 0.00 C ATOM 674 O GLU A 50 -3.762 -6.960 2.304 1.00 0.00 O ATOM 675 CB GLU A 50 -4.150 -5.507 5.232 1.00 0.00 C ATOM 676 CG GLU A 50 -3.302 -6.735 5.533 1.00 0.00 C ATOM 677 CD GLU A 50 -3.531 -7.277 6.931 1.00 0.00 C ATOM 678 OE1 GLU A 50 -4.581 -7.916 7.155 1.00 0.00 O ATOM 679 OE2 GLU A 50 -2.659 -7.068 7.800 1.00 0.00 O ATOM 0 H GLU A 50 -5.456 -3.595 4.371 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.080 -4.814 3.504 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.809 -4.679 5.853 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.183 -5.711 5.512 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.527 -7.514 4.805 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.248 -6.482 5.414 1.00 0.00 H new ATOM 686 N SER A 51 -5.888 -6.374 2.779 1.00 0.00 N ATOM 687 CA SER A 51 -6.504 -7.402 1.985 1.00 0.00 C ATOM 688 C SER A 51 -6.238 -7.192 0.496 1.00 0.00 C ATOM 689 O SER A 51 -6.282 -8.137 -0.291 1.00 0.00 O ATOM 690 CB SER A 51 -8.005 -7.365 2.268 1.00 0.00 C ATOM 691 OG SER A 51 -8.269 -7.552 3.646 1.00 0.00 O ATOM 0 H SER A 51 -6.555 -5.768 3.258 1.00 0.00 H new ATOM 0 HA SER A 51 -6.084 -8.373 2.248 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.416 -6.409 1.942 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.506 -8.141 1.690 1.00 0.00 H new ATOM 0 HG SER A 51 -8.063 -6.727 4.133 1.00 0.00 H new ATOM 697 N THR A 52 -5.959 -5.946 0.118 1.00 0.00 N ATOM 698 CA THR A 52 -5.692 -5.611 -1.277 1.00 0.00 C ATOM 699 C THR A 52 -4.431 -6.301 -1.786 1.00 0.00 C ATOM 700 O THR A 52 -4.422 -6.869 -2.878 1.00 0.00 O ATOM 701 CB THR A 52 -5.547 -4.089 -1.472 1.00 0.00 C ATOM 702 OG1 THR A 52 -6.782 -3.435 -1.153 1.00 0.00 O ATOM 703 CG2 THR A 52 -5.146 -3.754 -2.901 1.00 0.00 C ATOM 0 H THR A 52 -5.912 -5.153 0.758 1.00 0.00 H new ATOM 0 HA THR A 52 -6.548 -5.965 -1.852 1.00 0.00 H new ATOM 0 HB THR A 52 -4.762 -3.736 -0.803 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.055 -3.677 -0.243 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.051 -2.673 -3.009 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.191 -4.227 -3.131 1.00 0.00 H new ATOM 0 HG23 THR A 52 -5.908 -4.122 -3.588 1.00 0.00 H new ATOM 711 N CYS A 53 -3.370 -6.249 -0.991 1.00 0.00 N ATOM 712 CA CYS A 53 -2.106 -6.867 -1.372 1.00 0.00 C ATOM 713 C CYS A 53 -2.126 -8.370 -1.115 1.00 0.00 C ATOM 714 O CYS A 53 -1.467 -9.130 -1.818 1.00 0.00 O ATOM 715 CB CYS A 53 -0.943 -6.230 -0.609 1.00 0.00 C ATOM 716 SG CYS A 53 -0.812 -4.424 -0.807 1.00 0.00 S ATOM 0 H CYS A 53 -3.359 -5.787 -0.082 1.00 0.00 H new ATOM 0 HA CYS A 53 -1.968 -6.700 -2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.050 -6.460 0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.012 -6.688 -0.942 1.00 0.00 H new ATOM 721 N ALA A 54 -2.908 -8.795 -0.125 1.00 0.00 N ATOM 722 CA ALA A 54 -2.995 -10.205 0.227 1.00 0.00 C ATOM 723 C ALA A 54 -3.760 -10.959 -0.843 1.00 0.00 C ATOM 724 O ALA A 54 -3.661 -12.180 -0.967 1.00 0.00 O ATOM 725 CB ALA A 54 -3.669 -10.364 1.578 1.00 0.00 C ATOM 0 H ALA A 54 -3.489 -8.181 0.446 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.989 -10.620 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.729 -11.422 1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.089 -9.841 2.338 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.674 -9.943 1.535 1.00 0.00 H new ATOM 731 N ALA A 55 -4.525 -10.202 -1.609 1.00 0.00 N ATOM 732 CA ALA A 55 -5.329 -10.740 -2.682 1.00 0.00 C ATOM 733 C ALA A 55 -4.470 -11.350 -3.785 1.00 0.00 C ATOM 734 O ALA A 55 -4.835 -12.366 -4.378 1.00 0.00 O ATOM 735 CB ALA A 55 -6.199 -9.637 -3.239 1.00 0.00 C ATOM 0 H ALA A 55 -4.604 -9.191 -1.500 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.950 -11.542 -2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.811 -10.031 -4.050 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.846 -9.251 -2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.569 -8.833 -3.618 1.00 0.00 H new ATOM 741 N ILE A 56 -3.326 -10.727 -4.055 1.00 0.00 N ATOM 742 CA ILE A 56 -2.427 -11.203 -5.102 1.00 0.00 C ATOM 743 C ILE A 56 -1.144 -11.829 -4.545 1.00 0.00 C ATOM 744 O ILE A 56 -0.280 -12.257 -5.310 1.00 0.00 O ATOM 745 CB ILE A 56 -2.066 -10.069 -6.084 1.00 0.00 C ATOM 746 CG1 ILE A 56 -1.808 -8.762 -5.325 1.00 0.00 C ATOM 747 CG2 ILE A 56 -3.181 -9.893 -7.107 1.00 0.00 C ATOM 748 CD1 ILE A 56 -1.598 -7.560 -6.226 1.00 0.00 C ATOM 0 H ILE A 56 -3.000 -9.894 -3.565 1.00 0.00 H new ATOM 0 HA ILE A 56 -2.972 -11.983 -5.633 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.151 -10.336 -6.612 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.651 -8.565 -4.663 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.929 -8.888 -4.693 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -2.919 -9.091 -7.797 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -3.314 -10.821 -7.663 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.109 -9.641 -6.594 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.422 -6.674 -5.616 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.736 -7.734 -6.870 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.485 -7.406 -6.840 1.00 0.00 H new ATOM 760 N GLY A 57 -1.017 -11.883 -3.219 1.00 0.00 N ATOM 761 CA GLY A 57 0.163 -12.495 -2.616 1.00 0.00 C ATOM 762 C GLY A 57 1.229 -11.500 -2.174 1.00 0.00 C ATOM 763 O GLY A 57 2.418 -11.728 -2.402 1.00 0.00 O ATOM 0 H GLY A 57 -1.701 -11.519 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.148 -13.083 -1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.604 -13.188 -3.332 1.00 0.00 H new ATOM 767 N GLN A 58 0.820 -10.403 -1.540 1.00 0.00 N ATOM 768 CA GLN A 58 1.767 -9.397 -1.061 1.00 0.00 C ATOM 769 C GLN A 58 1.243 -8.711 0.202 1.00 0.00 C ATOM 770 O GLN A 58 0.115 -8.959 0.628 1.00 0.00 O ATOM 771 CB GLN A 58 2.049 -8.356 -2.150 1.00 0.00 C ATOM 772 CG GLN A 58 3.046 -8.836 -3.202 1.00 0.00 C ATOM 773 CD GLN A 58 3.187 -7.873 -4.363 1.00 0.00 C ATOM 774 OE1 GLN A 58 4.019 -6.968 -4.334 1.00 0.00 O ATOM 775 NE2 GLN A 58 2.379 -8.064 -5.397 1.00 0.00 N ATOM 0 H GLN A 58 -0.158 -10.188 -1.346 1.00 0.00 H new ATOM 0 HA GLN A 58 2.699 -9.905 -0.815 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.113 -8.092 -2.641 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.432 -7.448 -1.684 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.020 -8.978 -2.734 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.729 -9.808 -3.579 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.702 -8.827 -5.381 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.434 -7.448 -6.208 1.00 0.00 H new ATOM 784 N ARG A 59 2.067 -7.849 0.800 1.00 0.00 N ATOM 785 CA ARG A 59 1.677 -7.136 2.022 1.00 0.00 C ATOM 786 C ARG A 59 1.677 -5.621 1.797 1.00 0.00 C ATOM 787 O ARG A 59 2.536 -5.089 1.095 1.00 0.00 O ATOM 788 CB ARG A 59 2.626 -7.514 3.188 1.00 0.00 C ATOM 789 CG ARG A 59 4.105 -7.447 2.830 1.00 0.00 C ATOM 790 CD ARG A 59 4.954 -8.121 3.897 1.00 0.00 C ATOM 791 NE ARG A 59 4.839 -7.454 5.190 1.00 0.00 N ATOM 792 CZ ARG A 59 5.642 -7.698 6.221 1.00 0.00 C ATOM 793 NH1 ARG A 59 6.623 -8.585 6.108 1.00 0.00 N ATOM 794 NH2 ARG A 59 5.469 -7.052 7.365 1.00 0.00 N ATOM 0 H ARG A 59 3.004 -7.627 0.462 1.00 0.00 H new ATOM 0 HA ARG A 59 0.663 -7.436 2.285 1.00 0.00 H new ATOM 0 HB2 ARG A 59 2.436 -6.847 4.029 1.00 0.00 H new ATOM 0 HB3 ARG A 59 2.389 -8.524 3.523 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.272 -7.931 1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.410 -6.406 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.649 -9.163 3.998 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.997 -8.123 3.582 1.00 0.00 H new ATOM 0 HE ARG A 59 4.100 -6.761 5.309 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.763 -9.082 5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.237 -8.770 6.901 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.719 -6.367 7.455 1.00 0.00 H new ATOM 0 HH22 ARG A 59 6.086 -7.240 8.155 1.00 0.00 H new ATOM 808 N ALA A 60 0.699 -4.935 2.404 1.00 0.00 N ATOM 809 CA ALA A 60 0.561 -3.487 2.267 1.00 0.00 C ATOM 810 C ALA A 60 1.791 -2.739 2.782 1.00 0.00 C ATOM 811 O ALA A 60 2.209 -2.926 3.924 1.00 0.00 O ATOM 812 CB ALA A 60 -0.689 -3.029 3.010 1.00 0.00 C ATOM 0 H ALA A 60 -0.010 -5.367 2.997 1.00 0.00 H new ATOM 0 HA ALA A 60 0.470 -3.254 1.206 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.796 -1.949 2.911 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.565 -3.521 2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.601 -3.289 4.065 1.00 0.00 H new ATOM 818 N ARG A 61 2.363 -1.886 1.927 1.00 0.00 N ATOM 819 CA ARG A 61 3.535 -1.091 2.296 1.00 0.00 C ATOM 820 C ARG A 61 3.582 0.193 1.467 1.00 0.00 C ATOM 821 O ARG A 61 3.506 0.155 0.238 1.00 0.00 O ATOM 822 CB ARG A 61 4.835 -1.903 2.146 1.00 0.00 C ATOM 823 CG ARG A 61 4.849 -2.858 0.964 1.00 0.00 C ATOM 824 CD ARG A 61 6.176 -3.593 0.861 1.00 0.00 C ATOM 825 NE ARG A 61 7.307 -2.673 0.791 1.00 0.00 N ATOM 826 CZ ARG A 61 8.554 -3.009 1.109 1.00 0.00 C ATOM 827 NH1 ARG A 61 8.829 -4.243 1.512 1.00 0.00 N ATOM 828 NH2 ARG A 61 9.525 -2.111 1.024 1.00 0.00 N ATOM 0 H ARG A 61 2.032 -1.729 0.975 1.00 0.00 H new ATOM 0 HA ARG A 61 3.448 -0.819 3.348 1.00 0.00 H new ATOM 0 HB2 ARG A 61 5.671 -1.211 2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.999 -2.474 3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 61 4.039 -3.580 1.068 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.666 -2.303 0.044 1.00 0.00 H new ATOM 0 HD2 ARG A 61 6.295 -4.249 1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 61 6.171 -4.229 -0.024 1.00 0.00 H new ATOM 0 HE ARG A 61 7.131 -1.718 0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 61 8.083 -4.936 1.578 1.00 0.00 H new ATOM 0 HH12 ARG A 61 9.786 -4.499 1.755 1.00 0.00 H new ATOM 0 HH21 ARG A 61 9.316 -1.162 0.715 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.481 -2.369 1.268 1.00 0.00 H new ATOM 842 N CYS A 62 3.709 1.327 2.155 1.00 0.00 N ATOM 843 CA CYS A 62 3.732 2.634 1.510 1.00 0.00 C ATOM 844 C CYS A 62 5.174 3.068 1.271 1.00 0.00 C ATOM 845 O CYS A 62 5.876 3.443 2.208 1.00 0.00 O ATOM 846 CB CYS A 62 3.002 3.647 2.407 1.00 0.00 C ATOM 847 SG CYS A 62 1.454 3.014 3.131 1.00 0.00 S ATOM 0 H CYS A 62 3.798 1.363 3.170 1.00 0.00 H new ATOM 0 HA CYS A 62 3.227 2.582 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.670 3.951 3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 62 2.780 4.540 1.823 1.00 0.00 H new ATOM 852 N CYS A 63 5.624 2.995 0.019 1.00 0.00 N ATOM 853 CA CYS A 63 6.992 3.369 -0.314 1.00 0.00 C ATOM 854 C CYS A 63 7.057 4.720 -1.032 1.00 0.00 C ATOM 855 O CYS A 63 6.262 5.003 -1.929 1.00 0.00 O ATOM 856 CB CYS A 63 7.622 2.272 -1.172 1.00 0.00 C ATOM 857 SG CYS A 63 7.189 0.574 -0.648 1.00 0.00 S ATOM 0 H CYS A 63 5.064 2.682 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 63 7.553 3.476 0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 63 7.311 2.412 -2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.706 2.383 -1.147 1.00 0.00 H new ATOM 862 N VAL A 64 8.020 5.548 -0.619 1.00 0.00 N ATOM 863 CA VAL A 64 8.220 6.878 -1.203 1.00 0.00 C ATOM 864 C VAL A 64 9.093 6.799 -2.452 1.00 0.00 C ATOM 865 O VAL A 64 9.967 5.939 -2.559 1.00 0.00 O ATOM 866 CB VAL A 64 8.842 7.862 -0.167 1.00 0.00 C ATOM 867 CG1 VAL A 64 9.783 7.150 0.771 1.00 0.00 C ATOM 868 CG2 VAL A 64 9.579 9.013 -0.820 1.00 0.00 C ATOM 0 H VAL A 64 8.679 5.318 0.125 1.00 0.00 H new ATOM 0 HA VAL A 64 7.241 7.262 -1.490 1.00 0.00 H new ATOM 0 HB VAL A 64 8.000 8.269 0.393 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.199 7.865 1.481 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.240 6.375 1.313 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.591 6.694 0.199 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.991 9.665 -0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.389 8.623 -1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 64 8.888 9.580 -1.444 1.00 0.00 H new ATOM 878 N LEU A 65 8.836 7.703 -3.395 1.00 0.00 N ATOM 879 CA LEU A 65 9.583 7.748 -4.651 1.00 0.00 C ATOM 880 C LEU A 65 11.091 7.716 -4.397 1.00 0.00 C ATOM 881 O LEU A 65 11.585 8.382 -3.488 1.00 0.00 O ATOM 882 CB LEU A 65 9.218 9.007 -5.438 1.00 0.00 C ATOM 883 CG LEU A 65 8.080 8.836 -6.447 1.00 0.00 C ATOM 884 CD1 LEU A 65 7.577 10.190 -6.917 1.00 0.00 C ATOM 885 CD2 LEU A 65 8.538 7.999 -7.634 1.00 0.00 C ATOM 0 H LEU A 65 8.113 8.417 -3.313 1.00 0.00 H new ATOM 0 HA LEU A 65 9.313 6.867 -5.234 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.942 9.790 -4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.104 9.354 -5.969 1.00 0.00 H new ATOM 0 HG LEU A 65 7.260 8.315 -5.953 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.768 10.049 -7.634 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.210 10.758 -6.063 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.392 10.736 -7.392 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.715 7.888 -8.340 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.375 8.494 -8.127 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.852 7.015 -7.286 1.00 0.00 H new ATOM 897 N PRO A 66 11.845 6.935 -5.200 1.00 0.00 N ATOM 898 CA PRO A 66 13.301 6.822 -5.048 1.00 0.00 C ATOM 899 C PRO A 66 14.011 8.158 -5.231 1.00 0.00 C ATOM 900 O PRO A 66 13.691 8.924 -6.140 1.00 0.00 O ATOM 901 CB PRO A 66 13.712 5.848 -6.158 1.00 0.00 C ATOM 902 CG PRO A 66 12.460 5.122 -6.519 1.00 0.00 C ATOM 903 CD PRO A 66 11.347 6.105 -6.311 1.00 0.00 C ATOM 0 HA PRO A 66 13.573 6.486 -4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 66 14.122 6.379 -7.017 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.482 5.158 -5.813 1.00 0.00 H new ATOM 0 HG2 PRO A 66 12.491 4.778 -7.553 1.00 0.00 H new ATOM 0 HG3 PRO A 66 12.325 4.239 -5.894 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.159 6.698 -7.206 1.00 0.00 H new ATOM 0 HD3 PRO A 66 10.411 5.608 -6.056 1.00 0.00 H new ATOM 911 N ILE A 67 14.982 8.425 -4.362 1.00 0.00 N ATOM 912 CA ILE A 67 15.748 9.665 -4.419 1.00 0.00 C ATOM 913 C ILE A 67 17.246 9.372 -4.386 1.00 0.00 C ATOM 914 O ILE A 67 17.792 9.010 -3.345 1.00 0.00 O ATOM 915 CB ILE A 67 15.385 10.606 -3.252 1.00 0.00 C ATOM 916 CG1 ILE A 67 13.884 10.920 -3.254 1.00 0.00 C ATOM 917 CG2 ILE A 67 16.200 11.891 -3.320 1.00 0.00 C ATOM 918 CD1 ILE A 67 13.408 11.598 -4.520 1.00 0.00 C ATOM 0 H ILE A 67 15.257 7.796 -3.608 1.00 0.00 H new ATOM 0 HA ILE A 67 15.495 10.160 -5.356 1.00 0.00 H new ATOM 0 HB ILE A 67 15.627 10.097 -2.319 1.00 0.00 H new ATOM 0 HG12 ILE A 67 13.327 9.993 -3.117 1.00 0.00 H new ATOM 0 HG13 ILE A 67 13.654 11.559 -2.401 1.00 0.00 H new ATOM 0 HG21 ILE A 67 15.927 12.539 -2.487 1.00 0.00 H new ATOM 0 HG22 ILE A 67 17.262 11.652 -3.261 1.00 0.00 H new ATOM 0 HG23 ILE A 67 15.995 12.403 -4.260 1.00 0.00 H new ATOM 0 HD11 ILE A 67 12.337 11.789 -4.450 1.00 0.00 H new ATOM 0 HD12 ILE A 67 13.938 12.542 -4.648 1.00 0.00 H new ATOM 0 HD13 ILE A 67 13.606 10.952 -5.375 1.00 0.00 H new ATOM 930 N LEU A 68 17.900 9.523 -5.536 1.00 0.00 N ATOM 931 CA LEU A 68 19.334 9.270 -5.646 1.00 0.00 C ATOM 932 C LEU A 68 20.105 9.944 -4.518 1.00 0.00 C ATOM 933 O LEU A 68 20.057 11.164 -4.358 1.00 0.00 O ATOM 934 CB LEU A 68 19.856 9.759 -7.005 1.00 0.00 C ATOM 935 CG LEU A 68 20.143 8.680 -8.066 1.00 0.00 C ATOM 936 CD1 LEU A 68 19.092 7.590 -8.024 1.00 0.00 C ATOM 937 CD2 LEU A 68 20.194 9.306 -9.440 1.00 0.00 C ATOM 0 H LEU A 68 17.458 9.820 -6.406 1.00 0.00 H new ATOM 0 HA LEU A 68 19.491 8.194 -5.566 1.00 0.00 H new ATOM 0 HB2 LEU A 68 19.127 10.457 -7.418 1.00 0.00 H new ATOM 0 HB3 LEU A 68 20.774 10.321 -6.834 1.00 0.00 H new ATOM 0 HG LEU A 68 21.110 8.228 -7.846 1.00 0.00 H new ATOM 0 HD11 LEU A 68 19.316 6.839 -8.782 1.00 0.00 H new ATOM 0 HD12 LEU A 68 19.092 7.122 -7.039 1.00 0.00 H new ATOM 0 HD13 LEU A 68 18.111 8.023 -8.220 1.00 0.00 H new ATOM 0 HD21 LEU A 68 20.397 8.535 -10.184 1.00 0.00 H new ATOM 0 HD22 LEU A 68 19.237 9.779 -9.660 1.00 0.00 H new ATOM 0 HD23 LEU A 68 20.984 10.056 -9.469 1.00 0.00 H new ATOM 949 N GLY A 69 20.816 9.135 -3.739 1.00 0.00 N ATOM 950 CA GLY A 69 21.591 9.660 -2.628 1.00 0.00 C ATOM 951 C GLY A 69 21.101 9.159 -1.284 1.00 0.00 C ATOM 952 O GLY A 69 21.775 9.332 -0.268 1.00 0.00 O ATOM 0 H GLY A 69 20.870 8.123 -3.857 1.00 0.00 H new ATOM 0 HA2 GLY A 69 22.637 9.381 -2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 69 21.548 10.749 -2.643 1.00 0.00 H new ATOM 956 N GLN A 70 19.924 8.537 -1.275 1.00 0.00 N ATOM 957 CA GLN A 70 19.343 8.012 -0.046 1.00 0.00 C ATOM 958 C GLN A 70 18.713 6.651 -0.271 1.00 0.00 C ATOM 959 O GLN A 70 18.552 6.196 -1.404 1.00 0.00 O ATOM 960 CB GLN A 70 18.288 8.977 0.500 1.00 0.00 C ATOM 961 CG GLN A 70 16.976 8.936 -0.271 1.00 0.00 C ATOM 962 CD GLN A 70 16.009 10.028 0.149 1.00 0.00 C ATOM 963 OE1 GLN A 70 16.539 11.199 0.481 1.00 0.00 O flip ATOM 964 NE2 GLN A 70 14.795 9.825 0.157 1.00 0.00 N flip ATOM 0 H GLN A 70 19.355 8.385 -2.108 1.00 0.00 H new ATOM 0 HA GLN A 70 20.150 7.905 0.679 1.00 0.00 H new ATOM 0 HB2 GLN A 70 18.094 8.738 1.546 1.00 0.00 H new ATOM 0 HB3 GLN A 70 18.685 9.992 0.473 1.00 0.00 H new ATOM 0 HG2 GLN A 70 17.184 9.032 -1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 70 16.505 7.964 -0.124 1.00 0.00 H new ATOM 0 HE21 GLN A 70 14.429 8.910 -0.105 1.00 0.00 H new ATOM 0 HE22 GLN A 70 14.155 10.572 0.426 1.00 0.00 H new ATOM 973 N ASP A 71 18.359 6.014 0.831 1.00 0.00 N ATOM 974 CA ASP A 71 17.729 4.699 0.797 1.00 0.00 C ATOM 975 C ASP A 71 16.226 4.847 0.589 1.00 0.00 C ATOM 976 O ASP A 71 15.679 5.938 0.740 1.00 0.00 O ATOM 977 CB ASP A 71 18.010 3.944 2.099 1.00 0.00 C ATOM 978 CG ASP A 71 17.497 2.518 2.066 1.00 0.00 C ATOM 979 OD1 ASP A 71 18.243 1.629 1.607 1.00 0.00 O ATOM 980 OD2 ASP A 71 16.347 2.291 2.499 1.00 0.00 O ATOM 0 H ASP A 71 18.497 6.387 1.770 1.00 0.00 H new ATOM 0 HA ASP A 71 18.146 4.130 -0.033 1.00 0.00 H new ATOM 0 HB2 ASP A 71 19.084 3.936 2.286 1.00 0.00 H new ATOM 0 HB3 ASP A 71 17.546 4.475 2.930 1.00 0.00 H new ATOM 985 N ILE A 72 15.557 3.752 0.238 1.00 0.00 N ATOM 986 CA ILE A 72 14.119 3.792 0.015 1.00 0.00 C ATOM 987 C ILE A 72 13.357 3.657 1.335 1.00 0.00 C ATOM 988 O ILE A 72 13.541 2.695 2.083 1.00 0.00 O ATOM 989 CB ILE A 72 13.662 2.704 -0.988 1.00 0.00 C ATOM 990 CG1 ILE A 72 12.220 2.966 -1.428 1.00 0.00 C ATOM 991 CG2 ILE A 72 13.794 1.306 -0.396 1.00 0.00 C ATOM 992 CD1 ILE A 72 11.764 2.079 -2.565 1.00 0.00 C ATOM 0 H ILE A 72 15.984 2.836 0.103 1.00 0.00 H new ATOM 0 HA ILE A 72 13.888 4.763 -0.422 1.00 0.00 H new ATOM 0 HB ILE A 72 14.315 2.755 -1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 72 11.557 2.820 -0.576 1.00 0.00 H new ATOM 0 HG13 ILE A 72 12.125 4.009 -1.731 1.00 0.00 H new ATOM 0 HG21 ILE A 72 13.464 0.568 -1.128 1.00 0.00 H new ATOM 0 HG22 ILE A 72 14.836 1.118 -0.135 1.00 0.00 H new ATOM 0 HG23 ILE A 72 13.177 1.230 0.499 1.00 0.00 H new ATOM 0 HD11 ILE A 72 10.733 2.320 -2.824 1.00 0.00 H new ATOM 0 HD12 ILE A 72 12.404 2.242 -3.432 1.00 0.00 H new ATOM 0 HD13 ILE A 72 11.826 1.035 -2.259 1.00 0.00 H new ATOM 1004 N LEU A 73 12.513 4.646 1.623 1.00 0.00 N ATOM 1005 CA LEU A 73 11.723 4.662 2.846 1.00 0.00 C ATOM 1006 C LEU A 73 10.359 4.023 2.611 1.00 0.00 C ATOM 1007 O LEU A 73 9.554 4.525 1.833 1.00 0.00 O ATOM 1008 CB LEU A 73 11.556 6.107 3.343 1.00 0.00 C ATOM 1009 CG LEU A 73 12.776 6.707 4.054 1.00 0.00 C ATOM 1010 CD1 LEU A 73 13.147 5.884 5.279 1.00 0.00 C ATOM 1011 CD2 LEU A 73 13.960 6.813 3.102 1.00 0.00 C ATOM 0 H LEU A 73 12.360 5.453 1.018 1.00 0.00 H new ATOM 0 HA LEU A 73 12.246 4.083 3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.307 6.739 2.491 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.706 6.142 4.025 1.00 0.00 H new ATOM 0 HG LEU A 73 12.513 7.712 4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 73 14.015 6.328 5.767 1.00 0.00 H new ATOM 0 HD12 LEU A 73 12.308 5.868 5.975 1.00 0.00 H new ATOM 0 HD13 LEU A 73 13.385 4.865 4.974 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.813 7.241 3.629 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.221 5.821 2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.694 7.453 2.261 1.00 0.00 H new ATOM 1023 N CYS A 74 10.099 2.903 3.273 1.00 0.00 N ATOM 1024 CA CYS A 74 8.813 2.224 3.106 1.00 0.00 C ATOM 1025 C CYS A 74 8.533 1.263 4.256 1.00 0.00 C ATOM 1026 O CYS A 74 9.421 0.534 4.700 1.00 0.00 O ATOM 1027 CB CYS A 74 8.778 1.487 1.762 1.00 0.00 C ATOM 1028 SG CYS A 74 7.218 0.632 1.392 1.00 0.00 S ATOM 0 H CYS A 74 10.745 2.450 3.919 1.00 0.00 H new ATOM 0 HA CYS A 74 8.028 2.980 3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 74 8.978 2.205 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 74 9.587 0.757 1.744 1.00 0.00 H new ATOM 1033 N GLN A 75 7.289 1.265 4.733 1.00 0.00 N ATOM 1034 CA GLN A 75 6.893 0.393 5.835 1.00 0.00 C ATOM 1035 C GLN A 75 5.377 0.215 5.881 1.00 0.00 C ATOM 1036 O GLN A 75 4.634 0.938 5.217 1.00 0.00 O ATOM 1037 CB GLN A 75 7.391 0.961 7.166 1.00 0.00 C ATOM 1038 CG GLN A 75 6.776 2.309 7.528 1.00 0.00 C ATOM 1039 CD GLN A 75 7.188 2.786 8.906 1.00 0.00 C ATOM 1040 OE1 GLN A 75 8.188 3.488 9.060 1.00 0.00 O ATOM 1041 NE2 GLN A 75 6.418 2.405 9.919 1.00 0.00 N ATOM 0 H GLN A 75 6.541 1.859 4.374 1.00 0.00 H new ATOM 0 HA GLN A 75 7.347 -0.584 5.669 1.00 0.00 H new ATOM 0 HB2 GLN A 75 7.172 0.247 7.960 1.00 0.00 H new ATOM 0 HB3 GLN A 75 8.475 1.066 7.123 1.00 0.00 H new ATOM 0 HG2 GLN A 75 7.074 3.051 6.787 1.00 0.00 H new ATOM 0 HG3 GLN A 75 5.690 2.232 7.484 1.00 0.00 H new ATOM 0 HE21 GLN A 75 5.598 1.823 9.746 1.00 0.00 H new ATOM 0 HE22 GLN A 75 6.646 2.694 10.870 1.00 0.00 H new ATOM 1050 N THR A 76 4.928 -0.756 6.673 1.00 0.00 N ATOM 1051 CA THR A 76 3.507 -1.041 6.819 1.00 0.00 C ATOM 1052 C THR A 76 2.891 -0.184 7.928 1.00 0.00 C ATOM 1053 O THR A 76 3.488 -0.026 8.993 1.00 0.00 O ATOM 1054 CB THR A 76 3.283 -2.532 7.142 1.00 0.00 C ATOM 1055 OG1 THR A 76 3.865 -3.347 6.116 1.00 0.00 O ATOM 1056 CG2 THR A 76 1.803 -2.850 7.265 1.00 0.00 C ATOM 0 H THR A 76 5.535 -1.361 7.226 1.00 0.00 H new ATOM 0 HA THR A 76 3.021 -0.801 5.873 1.00 0.00 H new ATOM 0 HB THR A 76 3.762 -2.746 8.097 1.00 0.00 H new ATOM 0 HG1 THR A 76 3.349 -3.250 5.289 1.00 0.00 H new ATOM 0 HG21 THR A 76 1.676 -3.908 7.493 1.00 0.00 H new ATOM 0 HG22 THR A 76 1.368 -2.252 8.065 1.00 0.00 H new ATOM 0 HG23 THR A 76 1.302 -2.619 6.325 1.00 0.00 H new ATOM 1064 N PRO A 77 1.686 0.382 7.701 1.00 0.00 N ATOM 1065 CA PRO A 77 1.018 1.228 8.687 1.00 0.00 C ATOM 1066 C PRO A 77 0.224 0.427 9.717 1.00 0.00 C ATOM 1067 O PRO A 77 -0.405 -0.579 9.387 1.00 0.00 O ATOM 1068 CB PRO A 77 0.080 2.067 7.827 1.00 0.00 C ATOM 1069 CG PRO A 77 -0.288 1.177 6.689 1.00 0.00 C ATOM 1070 CD PRO A 77 0.881 0.246 6.469 1.00 0.00 C ATOM 0 HA PRO A 77 1.728 1.807 9.278 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -0.801 2.377 8.389 1.00 0.00 H new ATOM 0 HB3 PRO A 77 0.570 2.975 7.477 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -1.194 0.614 6.915 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -0.492 1.761 5.791 1.00 0.00 H new ATOM 0 HD2 PRO A 77 0.550 -0.782 6.321 1.00 0.00 H new ATOM 0 HD3 PRO A 77 1.454 0.527 5.585 1.00 0.00 H new ATOM 1078 N ALA A 78 0.270 0.883 10.969 1.00 0.00 N ATOM 1079 CA ALA A 78 -0.442 0.231 12.065 1.00 0.00 C ATOM 1080 C ALA A 78 0.079 -1.180 12.328 1.00 0.00 C ATOM 1081 O ALA A 78 -0.422 -1.880 13.207 1.00 0.00 O ATOM 1082 CB ALA A 78 -1.938 0.199 11.784 1.00 0.00 C ATOM 0 H ALA A 78 0.798 1.709 11.249 1.00 0.00 H new ATOM 0 HA ALA A 78 -0.260 0.819 12.965 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.453 -0.290 12.611 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.310 1.218 11.677 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -2.123 -0.354 10.863 1.00 0.00 H new ATOM 1088 N GLY A 79 1.086 -1.593 11.564 1.00 0.00 N ATOM 1089 CA GLY A 79 1.653 -2.913 11.734 1.00 0.00 C ATOM 1090 C GLY A 79 0.718 -4.006 11.260 1.00 0.00 C ATOM 1091 O GLY A 79 0.634 -5.071 11.873 1.00 0.00 O ATOM 0 H GLY A 79 1.518 -1.033 10.829 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.591 -2.977 11.183 1.00 0.00 H new ATOM 0 HA3 GLY A 79 1.890 -3.072 12.786 1.00 0.00 H new ATOM 1095 N LEU A 80 0.014 -3.736 10.165 1.00 0.00 N ATOM 1096 CA LEU A 80 -0.928 -4.696 9.594 1.00 0.00 C ATOM 1097 C LEU A 80 -0.269 -6.057 9.386 1.00 0.00 C ATOM 1098 O LEU A 80 -0.427 -6.930 10.264 1.00 0.00 O ATOM 1099 CB LEU A 80 -1.470 -4.173 8.266 1.00 0.00 C ATOM 1100 CG LEU A 80 -2.471 -3.026 8.381 1.00 0.00 C ATOM 1101 CD1 LEU A 80 -2.581 -2.282 7.065 1.00 0.00 C ATOM 1102 CD2 LEU A 80 -3.828 -3.559 8.807 1.00 0.00 C ATOM 1103 OXT LEU A 80 0.399 -6.239 8.345 1.00 0.00 O ATOM 0 H LEU A 80 0.078 -2.856 9.653 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.752 -4.819 10.297 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.631 -3.842 7.654 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.946 -4.998 7.736 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.116 -2.327 9.139 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -3.299 -1.468 7.166 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.607 -1.875 6.795 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.917 -2.967 6.287 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -4.535 -2.733 8.886 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -4.187 -4.274 8.067 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.738 -4.053 9.774 1.00 0.00 H new