USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 308 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 16 HIS : no HD1:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= -0.123 (180deg=-0.123) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 76:sc= 0.0125 USER MOD Single : A 26 MET CE :methyl 135:sc= -2.9 (180deg=-5.32!) USER MOD Single : A 27 ASN : amide:sc= -0.431 K(o=-0.43,f=-2) USER MOD Single : A 28 MET CE :methyl -131:sc= -0.035 (180deg=-0.674) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.399 F(o=-2.6,f=-0.4) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 157:sc= -0.12 (180deg=-0.457) USER MOD Single : A 39 SER OG : rot 89:sc= 0.497 USER MOD Single : A 46 GLN : amide:sc= -0.204 K(o=-0.2,f=-1.4!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 193 N HIS A 16 -6.709 -12.886 6.549 1.00 0.00 N ATOM 194 CA HIS A 16 -5.827 -13.181 5.426 1.00 0.00 C ATOM 195 C HIS A 16 -4.978 -11.965 5.069 1.00 0.00 C ATOM 196 O HIS A 16 -3.784 -12.088 4.795 1.00 0.00 O ATOM 197 CB HIS A 16 -6.643 -13.622 4.211 1.00 0.00 C ATOM 198 CG HIS A 16 -6.985 -15.081 4.217 1.00 0.00 C ATOM 199 ND1 HIS A 16 -8.281 -15.549 4.264 1.00 0.00 N ATOM 200 CD2 HIS A 16 -6.191 -16.176 4.179 1.00 0.00 C ATOM 201 CE1 HIS A 16 -8.269 -16.870 4.257 1.00 0.00 C ATOM 202 NE2 HIS A 16 -7.013 -17.276 4.205 1.00 0.00 N ATOM 0 HA HIS A 16 -5.162 -13.993 5.721 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.565 -13.041 4.172 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.083 -13.392 3.305 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.112 -16.184 4.136 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.139 -17.510 4.288 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.704 -18.248 4.187 1.00 0.00 H new ATOM 211 N MET A 17 -5.602 -10.791 5.073 1.00 0.00 N ATOM 212 CA MET A 17 -4.903 -9.553 4.750 1.00 0.00 C ATOM 213 C MET A 17 -4.038 -9.096 5.920 1.00 0.00 C ATOM 214 O MET A 17 -2.833 -8.891 5.771 1.00 0.00 O ATOM 215 CB MET A 17 -5.905 -8.457 4.382 1.00 0.00 C ATOM 216 CG MET A 17 -6.264 -8.433 2.905 1.00 0.00 C ATOM 217 SD MET A 17 -4.819 -8.257 1.842 1.00 0.00 S ATOM 218 CE MET A 17 -4.895 -9.785 0.912 1.00 0.00 C ATOM 0 H MET A 17 -6.590 -10.672 5.296 1.00 0.00 H new ATOM 0 HA MET A 17 -4.255 -9.744 3.895 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.814 -8.596 4.966 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.491 -7.489 4.663 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.790 -9.353 2.648 1.00 0.00 H new ATOM 0 HG3 MET A 17 -6.952 -7.609 2.716 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.063 -9.825 0.209 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.832 -10.631 1.596 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.836 -9.831 0.364 1.00 0.00 H new ATOM 228 N SER A 18 -4.660 -8.937 7.084 1.00 0.00 N ATOM 229 CA SER A 18 -3.948 -8.500 8.278 1.00 0.00 C ATOM 230 C SER A 18 -2.562 -9.135 8.347 1.00 0.00 C ATOM 231 O SER A 18 -1.547 -8.438 8.357 1.00 0.00 O ATOM 232 CB SER A 18 -4.747 -8.855 9.534 1.00 0.00 C ATOM 233 OG SER A 18 -5.945 -8.101 9.606 1.00 0.00 O ATOM 0 H SER A 18 -5.656 -9.105 7.225 1.00 0.00 H new ATOM 0 HA SER A 18 -3.831 -7.418 8.225 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.983 -9.919 9.530 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.141 -8.666 10.420 1.00 0.00 H new ATOM 0 HG SER A 18 -6.438 -8.347 10.416 1.00 0.00 H new ATOM 239 N VAL A 19 -2.528 -10.463 8.395 1.00 0.00 N ATOM 240 CA VAL A 19 -1.269 -11.193 8.463 1.00 0.00 C ATOM 241 C VAL A 19 -0.255 -10.633 7.471 1.00 0.00 C ATOM 242 O VAL A 19 0.825 -10.184 7.857 1.00 0.00 O ATOM 243 CB VAL A 19 -1.474 -12.693 8.179 1.00 0.00 C ATOM 244 CG1 VAL A 19 -2.361 -12.889 6.959 1.00 0.00 C ATOM 245 CG2 VAL A 19 -0.133 -13.387 7.990 1.00 0.00 C ATOM 0 H VAL A 19 -3.359 -11.055 8.388 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.887 -11.072 9.477 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.973 -13.143 9.037 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.495 -13.955 6.774 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.332 -12.427 7.137 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.893 -12.426 6.091 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.296 -14.446 7.790 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.395 -12.936 7.149 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.465 -13.276 8.895 1.00 0.00 H new ATOM 255 N LEU A 20 -0.610 -10.663 6.191 1.00 0.00 N ATOM 256 CA LEU A 20 0.269 -10.158 5.142 1.00 0.00 C ATOM 257 C LEU A 20 0.804 -8.775 5.498 1.00 0.00 C ATOM 258 O LEU A 20 1.985 -8.485 5.307 1.00 0.00 O ATOM 259 CB LEU A 20 -0.478 -10.100 3.808 1.00 0.00 C ATOM 260 CG LEU A 20 -1.011 -11.432 3.278 1.00 0.00 C ATOM 261 CD1 LEU A 20 -1.632 -11.249 1.902 1.00 0.00 C ATOM 262 CD2 LEU A 20 0.101 -12.469 3.230 1.00 0.00 C ATOM 0 H LEU A 20 -1.500 -11.031 5.855 1.00 0.00 H new ATOM 0 HA LEU A 20 1.113 -10.841 5.050 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.317 -9.412 3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.190 -9.675 3.059 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.785 -11.789 3.958 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.006 -12.207 1.541 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.457 -10.539 1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.880 -10.869 1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.296 -13.411 2.851 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.897 -12.119 2.572 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.500 -12.621 4.233 1.00 0.00 H new ATOM 274 N LYS A 21 -0.073 -7.923 6.020 1.00 0.00 N ATOM 275 CA LYS A 21 0.310 -6.571 6.408 1.00 0.00 C ATOM 276 C LYS A 21 1.337 -6.599 7.535 1.00 0.00 C ATOM 277 O LYS A 21 2.235 -5.760 7.590 1.00 0.00 O ATOM 278 CB LYS A 21 -0.922 -5.775 6.845 1.00 0.00 C ATOM 279 CG LYS A 21 -1.641 -5.089 5.696 1.00 0.00 C ATOM 280 CD LYS A 21 -3.143 -5.045 5.926 1.00 0.00 C ATOM 281 CE LYS A 21 -3.888 -4.641 4.663 1.00 0.00 C ATOM 282 NZ LYS A 21 -3.647 -3.215 4.309 1.00 0.00 N ATOM 0 H LYS A 21 -1.055 -8.146 6.184 1.00 0.00 H new ATOM 0 HA LYS A 21 0.760 -6.085 5.542 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.618 -6.446 7.349 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.619 -5.023 7.574 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.260 -4.074 5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.429 -5.617 4.766 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.490 -6.024 6.257 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.369 -4.339 6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.574 -5.278 3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.956 -4.805 4.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.172 -2.979 3.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.970 -2.605 5.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.630 -3.064 4.150 1.00 0.00 H new ATOM 296 N ALA A 22 1.198 -7.570 8.432 1.00 0.00 N ATOM 297 CA ALA A 22 2.116 -7.708 9.556 1.00 0.00 C ATOM 298 C ALA A 22 3.537 -7.978 9.074 1.00 0.00 C ATOM 299 O ALA A 22 4.499 -7.420 9.603 1.00 0.00 O ATOM 300 CB ALA A 22 1.650 -8.821 10.483 1.00 0.00 C ATOM 0 H ALA A 22 0.459 -8.272 8.402 1.00 0.00 H new ATOM 0 HA ALA A 22 2.121 -6.768 10.108 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.344 -8.914 11.318 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.655 -8.586 10.862 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.616 -9.762 9.934 1.00 0.00 H new ATOM 306 N TYR A 23 3.662 -8.837 8.069 1.00 0.00 N ATOM 307 CA TYR A 23 4.967 -9.183 7.518 1.00 0.00 C ATOM 308 C TYR A 23 5.621 -7.971 6.861 1.00 0.00 C ATOM 309 O TYR A 23 6.828 -7.762 6.980 1.00 0.00 O ATOM 310 CB TYR A 23 4.830 -10.316 6.499 1.00 0.00 C ATOM 311 CG TYR A 23 4.537 -11.661 7.125 1.00 0.00 C ATOM 312 CD1 TYR A 23 5.362 -12.183 8.114 1.00 0.00 C ATOM 313 CD2 TYR A 23 3.436 -12.409 6.728 1.00 0.00 C ATOM 314 CE1 TYR A 23 5.099 -13.412 8.688 1.00 0.00 C ATOM 315 CE2 TYR A 23 3.164 -13.638 7.298 1.00 0.00 C ATOM 316 CZ TYR A 23 3.999 -14.135 8.277 1.00 0.00 C ATOM 317 OH TYR A 23 3.732 -15.359 8.847 1.00 0.00 O ATOM 0 H TYR A 23 2.876 -9.306 7.619 1.00 0.00 H new ATOM 0 HA TYR A 23 5.602 -9.515 8.339 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.032 -10.069 5.799 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.751 -10.387 5.921 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.223 -11.618 8.439 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.781 -12.023 5.961 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.751 -13.804 9.454 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.303 -14.206 6.979 1.00 0.00 H new ATOM 0 HH TYR A 23 2.921 -15.737 8.446 1.00 0.00 H new ATOM 327 N TYR A 24 4.813 -7.174 6.169 1.00 0.00 N ATOM 328 CA TYR A 24 5.312 -5.983 5.492 1.00 0.00 C ATOM 329 C TYR A 24 5.757 -4.929 6.501 1.00 0.00 C ATOM 330 O TYR A 24 6.851 -4.375 6.394 1.00 0.00 O ATOM 331 CB TYR A 24 4.233 -5.404 4.575 1.00 0.00 C ATOM 332 CG TYR A 24 4.772 -4.446 3.537 1.00 0.00 C ATOM 333 CD1 TYR A 24 5.375 -3.251 3.912 1.00 0.00 C ATOM 334 CD2 TYR A 24 4.677 -4.734 2.181 1.00 0.00 C ATOM 335 CE1 TYR A 24 5.868 -2.373 2.967 1.00 0.00 C ATOM 336 CE2 TYR A 24 5.168 -3.862 1.229 1.00 0.00 C ATOM 337 CZ TYR A 24 5.763 -2.682 1.627 1.00 0.00 C ATOM 338 OH TYR A 24 6.252 -1.810 0.682 1.00 0.00 O ATOM 0 H TYR A 24 3.811 -7.331 6.063 1.00 0.00 H new ATOM 0 HA TYR A 24 6.175 -6.271 4.891 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.719 -6.222 4.070 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.490 -4.888 5.183 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.459 -3.005 4.960 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.211 -5.656 1.866 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.334 -1.449 3.276 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.087 -4.102 0.179 1.00 0.00 H new ATOM 0 HH TYR A 24 7.229 -1.875 0.651 1.00 0.00 H new ATOM 348 N ALA A 25 4.901 -4.658 7.481 1.00 0.00 N ATOM 349 CA ALA A 25 5.206 -3.673 8.511 1.00 0.00 C ATOM 350 C ALA A 25 6.636 -3.833 9.017 1.00 0.00 C ATOM 351 O ALA A 25 7.405 -2.873 9.044 1.00 0.00 O ATOM 352 CB ALA A 25 4.220 -3.792 9.664 1.00 0.00 C ATOM 0 H ALA A 25 3.991 -5.107 7.583 1.00 0.00 H new ATOM 0 HA ALA A 25 5.113 -2.681 8.069 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.460 -3.050 10.426 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.208 -3.621 9.297 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.285 -4.790 10.097 1.00 0.00 H new ATOM 358 N MET A 26 6.984 -5.051 9.418 1.00 0.00 N ATOM 359 CA MET A 26 8.322 -5.336 9.923 1.00 0.00 C ATOM 360 C MET A 26 9.358 -5.232 8.808 1.00 0.00 C ATOM 361 O MET A 26 10.407 -4.614 8.978 1.00 0.00 O ATOM 362 CB MET A 26 8.369 -6.731 10.549 1.00 0.00 C ATOM 363 CG MET A 26 7.390 -6.914 11.698 1.00 0.00 C ATOM 364 SD MET A 26 7.209 -8.639 12.188 1.00 0.00 S ATOM 365 CE MET A 26 6.432 -9.326 10.728 1.00 0.00 C ATOM 0 H MET A 26 6.358 -5.856 9.403 1.00 0.00 H new ATOM 0 HA MET A 26 8.559 -4.595 10.686 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.156 -7.473 9.779 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.379 -6.925 10.909 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.728 -6.331 12.554 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.417 -6.519 11.407 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.915 -10.268 10.468 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.375 -9.503 10.927 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.532 -8.626 9.899 1.00 0.00 H new ATOM 375 N ASN A 27 9.055 -5.842 7.666 1.00 0.00 N ATOM 376 CA ASN A 27 9.960 -5.818 6.523 1.00 0.00 C ATOM 377 C ASN A 27 9.287 -5.186 5.309 1.00 0.00 C ATOM 378 O ASN A 27 8.291 -5.700 4.801 1.00 0.00 O ATOM 379 CB ASN A 27 10.422 -7.237 6.183 1.00 0.00 C ATOM 380 CG ASN A 27 11.611 -7.247 5.242 1.00 0.00 C ATOM 381 OD1 ASN A 27 12.131 -6.195 4.869 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.047 -8.440 4.853 1.00 0.00 N ATOM 0 H ASN A 27 8.190 -6.359 7.508 1.00 0.00 H new ATOM 0 HA ASN A 27 10.827 -5.214 6.790 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.685 -7.761 7.102 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.597 -7.786 5.728 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.844 -8.510 4.220 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.585 -9.286 5.188 1.00 0.00 H new ATOM 389 N MET A 28 9.838 -4.068 4.849 1.00 0.00 N ATOM 390 CA MET A 28 9.292 -3.366 3.693 1.00 0.00 C ATOM 391 C MET A 28 9.191 -4.298 2.489 1.00 0.00 C ATOM 392 O MET A 28 8.098 -4.569 1.994 1.00 0.00 O ATOM 393 CB MET A 28 10.162 -2.157 3.345 1.00 0.00 C ATOM 394 CG MET A 28 10.411 -1.228 4.523 1.00 0.00 C ATOM 395 SD MET A 28 9.126 0.024 4.703 1.00 0.00 S ATOM 396 CE MET A 28 8.017 -0.791 5.848 1.00 0.00 C ATOM 0 H MET A 28 10.662 -3.628 5.259 1.00 0.00 H new ATOM 0 HA MET A 28 8.290 -3.021 3.949 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.120 -2.508 2.960 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.684 -1.594 2.544 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.470 -1.816 5.439 1.00 0.00 H new ATOM 0 HG3 MET A 28 11.376 -0.737 4.396 1.00 0.00 H new ATOM 0 HE1 MET A 28 6.996 -0.732 5.470 1.00 0.00 H new ATOM 0 HE2 MET A 28 8.306 -1.837 5.952 1.00 0.00 H new ATOM 0 HE3 MET A 28 8.073 -0.301 6.820 1.00 0.00 H new ATOM 406 N GLU A 29 10.338 -4.783 2.025 1.00 0.00 N ATOM 407 CA GLU A 29 10.377 -5.684 0.878 1.00 0.00 C ATOM 408 C GLU A 29 10.988 -7.028 1.263 1.00 0.00 C ATOM 409 O GLU A 29 12.204 -7.174 1.385 1.00 0.00 O ATOM 410 CB GLU A 29 11.178 -5.055 -0.264 1.00 0.00 C ATOM 411 CG GLU A 29 10.550 -3.790 -0.823 1.00 0.00 C ATOM 412 CD GLU A 29 10.607 -2.630 0.152 1.00 0.00 C ATOM 413 OE1 GLU A 29 11.705 -2.350 0.676 1.00 0.00 O ATOM 414 OE2 GLU A 29 9.554 -2.003 0.392 1.00 0.00 O ATOM 0 H GLU A 29 11.252 -4.568 2.424 1.00 0.00 H new ATOM 0 HA GLU A 29 9.353 -5.853 0.545 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.183 -4.825 0.091 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.283 -5.784 -1.067 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.062 -3.511 -1.744 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.511 -3.990 -1.084 1.00 0.00 H new ATOM 421 N PRO A 30 10.124 -8.035 1.459 1.00 0.00 N ATOM 422 CA PRO A 30 10.555 -9.386 1.832 1.00 0.00 C ATOM 423 C PRO A 30 11.279 -10.099 0.695 1.00 0.00 C ATOM 424 O PRO A 30 11.080 -9.781 -0.476 1.00 0.00 O ATOM 425 CB PRO A 30 9.240 -10.100 2.159 1.00 0.00 C ATOM 426 CG PRO A 30 8.207 -9.366 1.376 1.00 0.00 C ATOM 427 CD PRO A 30 8.661 -7.934 1.330 1.00 0.00 C ATOM 0 HA PRO A 30 11.266 -9.373 2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.279 -11.152 1.875 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.026 -10.066 3.227 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.113 -9.778 0.371 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.228 -9.450 1.847 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.372 -7.451 0.396 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.226 -7.348 2.140 1.00 0.00 H new ATOM 435 N ASN A 31 12.121 -11.064 1.050 1.00 0.00 N ATOM 436 CA ASN A 31 12.876 -11.822 0.058 1.00 0.00 C ATOM 437 C ASN A 31 12.197 -13.155 -0.240 1.00 0.00 C ATOM 438 O ASN A 31 11.353 -13.619 0.527 1.00 0.00 O ATOM 439 CB ASN A 31 14.305 -12.063 0.550 1.00 0.00 C ATOM 440 CG ASN A 31 14.390 -12.149 2.061 1.00 0.00 C ATOM 441 OD1 ASN A 31 13.931 -13.265 2.617 1.00 0.00 O flip ATOM 442 ND2 ASN A 31 14.862 -11.224 2.721 1.00 0.00 N flip ATOM 0 H ASN A 31 12.298 -11.340 2.016 1.00 0.00 H new ATOM 0 HA ASN A 31 12.909 -11.238 -0.862 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.685 -12.987 0.114 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.948 -11.256 0.198 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.203 -10.385 2.252 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.912 -11.296 3.737 1.00 0.00 H new ATOM 449 N SER A 32 12.572 -13.767 -1.359 1.00 0.00 N ATOM 450 CA SER A 32 11.997 -15.045 -1.760 1.00 0.00 C ATOM 451 C SER A 32 11.689 -15.910 -0.541 1.00 0.00 C ATOM 452 O SER A 32 10.580 -16.423 -0.395 1.00 0.00 O ATOM 453 CB SER A 32 12.953 -15.787 -2.697 1.00 0.00 C ATOM 454 OG SER A 32 13.302 -14.982 -3.810 1.00 0.00 O ATOM 0 H SER A 32 13.271 -13.398 -2.004 1.00 0.00 H new ATOM 0 HA SER A 32 11.064 -14.845 -2.287 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.854 -16.071 -2.153 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.486 -16.709 -3.043 1.00 0.00 H new ATOM 0 HG SER A 32 13.915 -15.477 -4.393 1.00 0.00 H new ATOM 460 N ASP A 33 12.679 -16.065 0.331 1.00 0.00 N ATOM 461 CA ASP A 33 12.516 -16.866 1.538 1.00 0.00 C ATOM 462 C ASP A 33 11.257 -16.456 2.296 1.00 0.00 C ATOM 463 O ASP A 33 10.368 -17.274 2.530 1.00 0.00 O ATOM 464 CB ASP A 33 13.741 -16.719 2.443 1.00 0.00 C ATOM 465 CG ASP A 33 14.807 -17.755 2.145 1.00 0.00 C ATOM 466 OD1 ASP A 33 14.521 -18.961 2.295 1.00 0.00 O ATOM 467 OD2 ASP A 33 15.929 -17.359 1.763 1.00 0.00 O ATOM 0 H ASP A 33 13.603 -15.646 0.224 1.00 0.00 H new ATOM 0 HA ASP A 33 12.416 -17.910 1.241 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.163 -15.722 2.320 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.433 -16.808 3.485 1.00 0.00 H new ATOM 472 N GLU A 34 11.190 -15.184 2.678 1.00 0.00 N ATOM 473 CA GLU A 34 10.040 -14.667 3.411 1.00 0.00 C ATOM 474 C GLU A 34 8.770 -14.765 2.570 1.00 0.00 C ATOM 475 O GLU A 34 7.771 -15.345 2.999 1.00 0.00 O ATOM 476 CB GLU A 34 10.282 -13.214 3.823 1.00 0.00 C ATOM 477 CG GLU A 34 11.392 -13.048 4.847 1.00 0.00 C ATOM 478 CD GLU A 34 11.022 -13.613 6.204 1.00 0.00 C ATOM 479 OE1 GLU A 34 9.936 -13.267 6.715 1.00 0.00 O ATOM 480 OE2 GLU A 34 11.818 -14.401 6.756 1.00 0.00 O ATOM 0 H GLU A 34 11.918 -14.494 2.492 1.00 0.00 H new ATOM 0 HA GLU A 34 9.909 -15.274 4.307 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.527 -12.630 2.936 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.359 -12.802 4.231 1.00 0.00 H new ATOM 0 HG2 GLU A 34 12.293 -13.543 4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.630 -11.989 4.951 1.00 0.00 H new ATOM 487 N LEU A 35 8.815 -14.193 1.372 1.00 0.00 N ATOM 488 CA LEU A 35 7.669 -14.214 0.470 1.00 0.00 C ATOM 489 C LEU A 35 6.945 -15.555 0.542 1.00 0.00 C ATOM 490 O LEU A 35 5.727 -15.606 0.718 1.00 0.00 O ATOM 491 CB LEU A 35 8.119 -13.941 -0.966 1.00 0.00 C ATOM 492 CG LEU A 35 8.140 -12.473 -1.395 1.00 0.00 C ATOM 493 CD1 LEU A 35 8.673 -12.339 -2.813 1.00 0.00 C ATOM 494 CD2 LEU A 35 6.749 -11.866 -1.286 1.00 0.00 C ATOM 0 H LEU A 35 9.633 -13.709 1.003 1.00 0.00 H new ATOM 0 HA LEU A 35 6.978 -13.431 0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.121 -14.351 -1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.461 -14.487 -1.642 1.00 0.00 H new ATOM 0 HG LEU A 35 8.806 -11.928 -0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.681 -11.288 -3.101 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.687 -12.735 -2.859 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.034 -12.898 -3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.783 -10.821 -1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 35 6.062 -12.413 -1.931 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.405 -11.928 -0.254 1.00 0.00 H new ATOM 506 N LEU A 36 7.702 -16.638 0.405 1.00 0.00 N ATOM 507 CA LEU A 36 7.133 -17.980 0.457 1.00 0.00 C ATOM 508 C LEU A 36 6.343 -18.188 1.745 1.00 0.00 C ATOM 509 O LEU A 36 5.124 -18.358 1.718 1.00 0.00 O ATOM 510 CB LEU A 36 8.241 -19.030 0.350 1.00 0.00 C ATOM 511 CG LEU A 36 7.788 -20.490 0.381 1.00 0.00 C ATOM 512 CD1 LEU A 36 6.617 -20.706 -0.565 1.00 0.00 C ATOM 513 CD2 LEU A 36 8.943 -21.414 0.023 1.00 0.00 C ATOM 0 H LEU A 36 8.711 -16.613 0.257 1.00 0.00 H new ATOM 0 HA LEU A 36 6.452 -18.091 -0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.787 -18.860 -0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.944 -18.871 1.167 1.00 0.00 H new ATOM 0 HG LEU A 36 7.459 -20.727 1.393 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.308 -21.751 -0.529 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.784 -20.071 -0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.918 -20.451 -1.581 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.603 -22.449 0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.302 -21.176 -0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.752 -21.279 0.740 1.00 0.00 H new ATOM 525 N LYS A 37 7.045 -18.172 2.872 1.00 0.00 N ATOM 526 CA LYS A 37 6.410 -18.355 4.172 1.00 0.00 C ATOM 527 C LYS A 37 5.149 -17.505 4.286 1.00 0.00 C ATOM 528 O LYS A 37 4.107 -17.982 4.736 1.00 0.00 O ATOM 529 CB LYS A 37 7.386 -17.992 5.295 1.00 0.00 C ATOM 530 CG LYS A 37 8.143 -19.186 5.852 1.00 0.00 C ATOM 531 CD LYS A 37 7.439 -19.778 7.061 1.00 0.00 C ATOM 532 CE LYS A 37 6.452 -20.862 6.656 1.00 0.00 C ATOM 533 NZ LYS A 37 7.141 -22.056 6.092 1.00 0.00 N ATOM 0 H LYS A 37 8.055 -18.034 2.912 1.00 0.00 H new ATOM 0 HA LYS A 37 6.130 -19.404 4.267 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.102 -17.261 4.920 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.834 -17.513 6.104 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.243 -19.948 5.079 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.152 -18.881 6.131 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.178 -20.195 7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.914 -18.989 7.600 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.862 -21.159 7.523 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.756 -20.462 5.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.527 -22.890 6.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.348 -21.894 5.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.030 -22.219 6.607 1.00 0.00 H new ATOM 547 N ILE A 38 5.251 -16.246 3.875 1.00 0.00 N ATOM 548 CA ILE A 38 4.117 -15.331 3.929 1.00 0.00 C ATOM 549 C ILE A 38 2.879 -15.952 3.290 1.00 0.00 C ATOM 550 O ILE A 38 1.791 -15.923 3.865 1.00 0.00 O ATOM 551 CB ILE A 38 4.433 -14.000 3.222 1.00 0.00 C ATOM 552 CG1 ILE A 38 5.636 -13.321 3.880 1.00 0.00 C ATOM 553 CG2 ILE A 38 3.219 -13.084 3.251 1.00 0.00 C ATOM 554 CD1 ILE A 38 6.297 -12.280 3.003 1.00 0.00 C ATOM 0 H ILE A 38 6.107 -15.836 3.501 1.00 0.00 H new ATOM 0 HA ILE A 38 3.920 -15.135 4.983 1.00 0.00 H new ATOM 0 HB ILE A 38 4.682 -14.208 2.181 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.314 -12.850 4.809 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.371 -14.081 4.146 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.458 -12.147 2.748 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.386 -13.568 2.741 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.942 -12.880 4.285 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.142 -11.840 3.534 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.650 -12.749 2.085 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.576 -11.500 2.758 1.00 0.00 H new ATOM 566 N SER A 39 3.054 -16.514 2.098 1.00 0.00 N ATOM 567 CA SER A 39 1.950 -17.141 1.380 1.00 0.00 C ATOM 568 C SER A 39 1.635 -18.516 1.961 1.00 0.00 C ATOM 569 O SER A 39 0.567 -19.076 1.712 1.00 0.00 O ATOM 570 CB SER A 39 2.289 -17.269 -0.107 1.00 0.00 C ATOM 571 OG SER A 39 2.924 -18.506 -0.380 1.00 0.00 O ATOM 0 H SER A 39 3.949 -16.548 1.609 1.00 0.00 H new ATOM 0 HA SER A 39 1.070 -16.508 1.492 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.378 -17.186 -0.700 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.940 -16.448 -0.407 1.00 0.00 H new ATOM 0 HG SER A 39 2.246 -19.183 -0.586 1.00 0.00 H new ATOM 577 N ILE A 40 2.571 -19.052 2.736 1.00 0.00 N ATOM 578 CA ILE A 40 2.393 -20.361 3.354 1.00 0.00 C ATOM 579 C ILE A 40 1.519 -20.266 4.600 1.00 0.00 C ATOM 580 O ILE A 40 0.490 -20.932 4.701 1.00 0.00 O ATOM 581 CB ILE A 40 3.745 -20.992 3.735 1.00 0.00 C ATOM 582 CG1 ILE A 40 4.464 -21.504 2.486 1.00 0.00 C ATOM 583 CG2 ILE A 40 3.540 -22.120 4.735 1.00 0.00 C ATOM 584 CD1 ILE A 40 5.807 -22.135 2.777 1.00 0.00 C ATOM 0 H ILE A 40 3.460 -18.601 2.951 1.00 0.00 H new ATOM 0 HA ILE A 40 1.901 -20.995 2.616 1.00 0.00 H new ATOM 0 HB ILE A 40 4.367 -20.228 4.201 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.829 -22.235 1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.604 -20.675 1.792 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.505 -22.556 4.994 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.066 -21.727 5.634 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.903 -22.886 4.294 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.259 -22.475 1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.459 -21.401 3.250 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.672 -22.985 3.446 1.00 0.00 H new ATOM 596 N ALA A 41 1.937 -19.432 5.547 1.00 0.00 N ATOM 597 CA ALA A 41 1.191 -19.247 6.786 1.00 0.00 C ATOM 598 C ALA A 41 -0.297 -19.062 6.508 1.00 0.00 C ATOM 599 O ALA A 41 -1.143 -19.590 7.228 1.00 0.00 O ATOM 600 CB ALA A 41 1.738 -18.055 7.558 1.00 0.00 C ATOM 0 H ALA A 41 2.788 -18.874 5.480 1.00 0.00 H new ATOM 0 HA ALA A 41 1.312 -20.145 7.392 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.172 -17.928 8.481 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.788 -18.227 7.797 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.647 -17.155 6.950 1.00 0.00 H new ATOM 606 N VAL A 42 -0.609 -18.308 5.458 1.00 0.00 N ATOM 607 CA VAL A 42 -1.995 -18.054 5.085 1.00 0.00 C ATOM 608 C VAL A 42 -2.535 -19.163 4.188 1.00 0.00 C ATOM 609 O VAL A 42 -3.731 -19.452 4.192 1.00 0.00 O ATOM 610 CB VAL A 42 -2.142 -16.704 4.358 1.00 0.00 C ATOM 611 CG1 VAL A 42 -2.000 -15.551 5.340 1.00 0.00 C ATOM 612 CG2 VAL A 42 -1.121 -16.589 3.236 1.00 0.00 C ATOM 0 H VAL A 42 0.080 -17.863 4.851 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.571 -18.025 6.010 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.138 -16.654 3.918 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.107 -14.605 4.809 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.773 -15.627 6.105 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.018 -15.593 5.812 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.239 -15.629 2.733 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.115 -16.660 3.650 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.276 -17.395 2.519 1.00 0.00 H new ATOM 622 N GLY A 43 -1.644 -19.782 3.420 1.00 0.00 N ATOM 623 CA GLY A 43 -2.049 -20.853 2.529 1.00 0.00 C ATOM 624 C GLY A 43 -2.198 -20.388 1.094 1.00 0.00 C ATOM 625 O GLY A 43 -2.521 -21.179 0.207 1.00 0.00 O ATOM 0 H GLY A 43 -0.649 -19.561 3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.313 -21.656 2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.996 -21.269 2.873 1.00 0.00 H new ATOM 629 N LEU A 44 -1.964 -19.101 0.863 1.00 0.00 N ATOM 630 CA LEU A 44 -2.075 -18.530 -0.475 1.00 0.00 C ATOM 631 C LEU A 44 -0.833 -18.842 -1.304 1.00 0.00 C ATOM 632 O LEU A 44 0.250 -19.094 -0.776 1.00 0.00 O ATOM 633 CB LEU A 44 -2.279 -17.017 -0.390 1.00 0.00 C ATOM 634 CG LEU A 44 -3.675 -16.550 0.022 1.00 0.00 C ATOM 635 CD1 LEU A 44 -3.629 -15.121 0.542 1.00 0.00 C ATOM 636 CD2 LEU A 44 -4.642 -16.662 -1.148 1.00 0.00 C ATOM 0 H LEU A 44 -1.696 -18.433 1.585 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.939 -18.979 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.558 -16.613 0.321 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.045 -16.584 -1.363 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.030 -17.196 0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.632 -14.806 0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.970 -15.070 1.408 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.252 -14.461 -0.240 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.631 -16.325 -0.836 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.290 -16.041 -1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.699 -17.700 -1.475 1.00 0.00 H new ATOM 648 N PRO A 45 -0.991 -18.823 -2.636 1.00 0.00 N ATOM 649 CA PRO A 45 0.107 -19.098 -3.568 1.00 0.00 C ATOM 650 C PRO A 45 1.151 -17.987 -3.577 1.00 0.00 C ATOM 651 O PRO A 45 0.841 -16.834 -3.874 1.00 0.00 O ATOM 652 CB PRO A 45 -0.594 -19.185 -4.926 1.00 0.00 C ATOM 653 CG PRO A 45 -1.829 -18.366 -4.768 1.00 0.00 C ATOM 654 CD PRO A 45 -2.254 -18.530 -3.335 1.00 0.00 C ATOM 0 HA PRO A 45 0.655 -20.001 -3.298 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.039 -18.797 -5.724 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.833 -20.217 -5.183 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.635 -17.319 -5.000 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.611 -18.704 -5.448 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.726 -17.626 -2.950 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.974 -19.340 -3.220 1.00 0.00 H new ATOM 662 N GLN A 46 2.390 -18.343 -3.251 1.00 0.00 N ATOM 663 CA GLN A 46 3.480 -17.375 -3.223 1.00 0.00 C ATOM 664 C GLN A 46 3.401 -16.431 -4.418 1.00 0.00 C ATOM 665 O GLN A 46 3.692 -15.241 -4.301 1.00 0.00 O ATOM 666 CB GLN A 46 4.829 -18.095 -3.214 1.00 0.00 C ATOM 667 CG GLN A 46 6.007 -17.176 -2.929 1.00 0.00 C ATOM 668 CD GLN A 46 7.344 -17.854 -3.157 1.00 0.00 C ATOM 669 OE1 GLN A 46 7.426 -18.878 -3.835 1.00 0.00 O ATOM 670 NE2 GLN A 46 8.401 -17.284 -2.590 1.00 0.00 N ATOM 0 H GLN A 46 2.663 -19.294 -3.003 1.00 0.00 H new ATOM 0 HA GLN A 46 3.385 -16.785 -2.311 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.805 -18.885 -2.463 1.00 0.00 H new ATOM 0 HB3 GLN A 46 4.980 -18.578 -4.180 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.938 -16.294 -3.566 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.951 -16.829 -1.897 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.287 -16.435 -2.036 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.327 -17.695 -2.709 1.00 0.00 H new ATOM 679 N GLU A 47 3.006 -16.971 -5.567 1.00 0.00 N ATOM 680 CA GLU A 47 2.891 -16.176 -6.784 1.00 0.00 C ATOM 681 C GLU A 47 1.991 -14.964 -6.559 1.00 0.00 C ATOM 682 O GLU A 47 2.303 -13.855 -6.994 1.00 0.00 O ATOM 683 CB GLU A 47 2.339 -17.030 -7.927 1.00 0.00 C ATOM 684 CG GLU A 47 3.245 -18.186 -8.315 1.00 0.00 C ATOM 685 CD GLU A 47 2.772 -18.904 -9.565 1.00 0.00 C ATOM 686 OE1 GLU A 47 2.655 -18.244 -10.619 1.00 0.00 O ATOM 687 OE2 GLU A 47 2.519 -20.124 -9.489 1.00 0.00 O ATOM 0 H GLU A 47 2.761 -17.955 -5.680 1.00 0.00 H new ATOM 0 HA GLU A 47 3.887 -15.823 -7.052 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.365 -17.424 -7.637 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.180 -16.396 -8.799 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.256 -17.812 -8.476 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.295 -18.896 -7.490 1.00 0.00 H new ATOM 694 N PHE A 48 0.872 -15.184 -5.877 1.00 0.00 N ATOM 695 CA PHE A 48 -0.075 -14.112 -5.595 1.00 0.00 C ATOM 696 C PHE A 48 0.531 -13.088 -4.640 1.00 0.00 C ATOM 697 O PHE A 48 0.624 -11.903 -4.960 1.00 0.00 O ATOM 698 CB PHE A 48 -1.363 -14.684 -4.997 1.00 0.00 C ATOM 699 CG PHE A 48 -2.368 -13.633 -4.623 1.00 0.00 C ATOM 700 CD1 PHE A 48 -3.245 -13.126 -5.568 1.00 0.00 C ATOM 701 CD2 PHE A 48 -2.436 -13.151 -3.325 1.00 0.00 C ATOM 702 CE1 PHE A 48 -4.171 -12.159 -5.226 1.00 0.00 C ATOM 703 CE2 PHE A 48 -3.360 -12.184 -2.978 1.00 0.00 C ATOM 704 CZ PHE A 48 -4.229 -11.688 -3.929 1.00 0.00 C ATOM 0 H PHE A 48 0.599 -16.095 -5.509 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.310 -13.612 -6.535 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.815 -15.368 -5.715 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.115 -15.269 -4.112 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.205 -13.491 -6.584 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.759 -13.536 -2.577 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.849 -11.772 -5.972 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.402 -11.816 -1.963 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.953 -10.933 -3.659 1.00 0.00 H new ATOM 714 N VAL A 49 0.943 -13.554 -3.465 1.00 0.00 N ATOM 715 CA VAL A 49 1.541 -12.680 -2.463 1.00 0.00 C ATOM 716 C VAL A 49 2.599 -11.775 -3.084 1.00 0.00 C ATOM 717 O VAL A 49 2.651 -10.578 -2.803 1.00 0.00 O ATOM 718 CB VAL A 49 2.181 -13.491 -1.321 1.00 0.00 C ATOM 719 CG1 VAL A 49 3.113 -12.614 -0.500 1.00 0.00 C ATOM 720 CG2 VAL A 49 1.106 -14.111 -0.441 1.00 0.00 C ATOM 0 H VAL A 49 0.873 -14.532 -3.184 1.00 0.00 H new ATOM 0 HA VAL A 49 0.736 -12.067 -2.057 1.00 0.00 H new ATOM 0 HB VAL A 49 2.771 -14.297 -1.757 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.556 -13.205 0.302 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.903 -12.223 -1.141 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.549 -11.785 -0.072 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.576 -14.681 0.361 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.488 -13.323 -0.012 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.483 -14.775 -1.041 1.00 0.00 H new ATOM 730 N LYS A 50 3.443 -12.356 -3.931 1.00 0.00 N ATOM 731 CA LYS A 50 4.500 -11.603 -4.595 1.00 0.00 C ATOM 732 C LYS A 50 3.966 -10.286 -5.148 1.00 0.00 C ATOM 733 O LYS A 50 4.433 -9.211 -4.773 1.00 0.00 O ATOM 734 CB LYS A 50 5.112 -12.432 -5.726 1.00 0.00 C ATOM 735 CG LYS A 50 6.075 -11.650 -6.602 1.00 0.00 C ATOM 736 CD LYS A 50 7.372 -11.345 -5.870 1.00 0.00 C ATOM 737 CE LYS A 50 8.243 -10.379 -6.659 1.00 0.00 C ATOM 738 NZ LYS A 50 9.525 -10.092 -5.959 1.00 0.00 N ATOM 0 H LYS A 50 3.415 -13.346 -4.173 1.00 0.00 H new ATOM 0 HA LYS A 50 5.271 -11.381 -3.857 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.636 -13.286 -5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.310 -12.830 -6.348 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.291 -12.220 -7.506 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.606 -10.718 -6.918 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.148 -10.919 -4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.919 -12.271 -5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.452 -10.799 -7.643 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.700 -9.448 -6.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.091 -9.430 -6.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.326 -9.668 -5.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.055 -10.977 -5.829 1.00 0.00 H new ATOM 752 N GLU A 51 2.984 -10.378 -6.039 1.00 0.00 N ATOM 753 CA GLU A 51 2.386 -9.192 -6.642 1.00 0.00 C ATOM 754 C GLU A 51 1.880 -8.233 -5.569 1.00 0.00 C ATOM 755 O GLU A 51 2.157 -7.034 -5.613 1.00 0.00 O ATOM 756 CB GLU A 51 1.236 -9.589 -7.570 1.00 0.00 C ATOM 757 CG GLU A 51 1.697 -10.197 -8.884 1.00 0.00 C ATOM 758 CD GLU A 51 0.561 -10.832 -9.663 1.00 0.00 C ATOM 759 OE1 GLU A 51 0.081 -11.905 -9.242 1.00 0.00 O ATOM 760 OE2 GLU A 51 0.154 -10.257 -10.694 1.00 0.00 O ATOM 0 H GLU A 51 2.586 -11.261 -6.359 1.00 0.00 H new ATOM 0 HA GLU A 51 3.155 -8.685 -7.225 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.594 -10.303 -7.054 1.00 0.00 H new ATOM 0 HB3 GLU A 51 0.629 -8.708 -7.780 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.163 -9.424 -9.494 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.460 -10.949 -8.684 1.00 0.00 H new ATOM 767 N TRP A 52 1.137 -8.769 -4.608 1.00 0.00 N ATOM 768 CA TRP A 52 0.591 -7.960 -3.523 1.00 0.00 C ATOM 769 C TRP A 52 1.659 -7.044 -2.937 1.00 0.00 C ATOM 770 O TRP A 52 1.401 -5.872 -2.659 1.00 0.00 O ATOM 771 CB TRP A 52 0.016 -8.860 -2.428 1.00 0.00 C ATOM 772 CG TRP A 52 -0.648 -8.099 -1.321 1.00 0.00 C ATOM 773 CD1 TRP A 52 -1.860 -7.472 -1.370 1.00 0.00 C ATOM 774 CD2 TRP A 52 -0.135 -7.883 -0.002 1.00 0.00 C ATOM 775 NE1 TRP A 52 -2.132 -6.879 -0.161 1.00 0.00 N ATOM 776 CE2 TRP A 52 -1.090 -7.117 0.696 1.00 0.00 C ATOM 777 CE3 TRP A 52 1.036 -8.263 0.659 1.00 0.00 C ATOM 778 CZ2 TRP A 52 -0.907 -6.726 2.019 1.00 0.00 C ATOM 779 CZ3 TRP A 52 1.217 -7.873 1.972 1.00 0.00 C ATOM 780 CH2 TRP A 52 0.249 -7.112 2.641 1.00 0.00 C ATOM 0 H TRP A 52 0.898 -9.759 -4.557 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.208 -7.341 -3.931 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.706 -9.545 -2.873 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.818 -9.469 -2.010 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.509 -7.446 -2.233 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.973 -6.348 0.062 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.787 -8.851 0.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.651 -6.139 2.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.120 -8.159 2.491 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.419 -6.824 3.668 1.00 0.00 H new ATOM 791 N PHE A 53 2.859 -7.584 -2.751 1.00 0.00 N ATOM 792 CA PHE A 53 3.966 -6.813 -2.197 1.00 0.00 C ATOM 793 C PHE A 53 4.517 -5.833 -3.228 1.00 0.00 C ATOM 794 O PHE A 53 4.813 -4.682 -2.909 1.00 0.00 O ATOM 795 CB PHE A 53 5.079 -7.750 -1.721 1.00 0.00 C ATOM 796 CG PHE A 53 4.934 -8.173 -0.287 1.00 0.00 C ATOM 797 CD1 PHE A 53 5.430 -7.381 0.736 1.00 0.00 C ATOM 798 CD2 PHE A 53 4.304 -9.363 0.038 1.00 0.00 C ATOM 799 CE1 PHE A 53 5.299 -7.766 2.056 1.00 0.00 C ATOM 800 CE2 PHE A 53 4.169 -9.754 1.356 1.00 0.00 C ATOM 801 CZ PHE A 53 4.668 -8.955 2.367 1.00 0.00 C ATOM 0 H PHE A 53 3.090 -8.552 -2.976 1.00 0.00 H new ATOM 0 HA PHE A 53 3.590 -6.244 -1.347 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.091 -8.637 -2.354 1.00 0.00 H new ATOM 0 HB3 PHE A 53 6.041 -7.253 -1.850 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.925 -6.451 0.498 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.914 -9.992 -0.748 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.689 -7.139 2.844 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.674 -10.683 1.596 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.565 -9.259 3.398 1.00 0.00 H new