USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 351 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 11 GLN : amide:sc= -1.05! X(o=-0.42!,f=-0.19) USER MOD Set 1.2: A 28 TYR OH : rot 52:sc= 0.635 USER MOD Single : A 13 GLN : amide:sc= -0.758 K(o=-0.76,f=-3.2!) USER MOD Single : A 17 ASN : amide:sc= 0.056 K(o=0.056,f=-5.4!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -1.86! K(o=-1.9!,f=-0.31) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 121:sc= 0.164 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ -106:sc= -1.3 (180deg=-1.91) USER MOD Single : A 41 SER OG : rot 19:sc= -0.0252 USER MOD Single : A 44 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0622) USER MOD Single : A 45 LYS NZ :NH3+ -166:sc= -0.0369 (180deg=-0.244) USER MOD Single : A 47 CYS SG : rot 65:sc= 0.45 USER MOD Single : A 50 TYR OH : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -1.346 -2.296 -3.654 1.00 0.00 N ATOM 161 CA GLN A 11 -0.574 -1.100 -3.331 1.00 0.00 C ATOM 162 C GLN A 11 -1.422 -0.100 -2.545 1.00 0.00 C ATOM 163 O GLN A 11 -2.495 0.313 -2.985 1.00 0.00 O ATOM 164 CB GLN A 11 -0.014 -0.433 -4.582 1.00 0.00 C ATOM 165 CG GLN A 11 1.205 -1.127 -5.177 1.00 0.00 C ATOM 166 CD GLN A 11 0.885 -2.478 -5.812 1.00 0.00 C ATOM 167 OE1 GLN A 11 0.512 -2.561 -6.973 1.00 0.00 O ATOM 168 NE2 GLN A 11 1.071 -3.547 -5.045 1.00 0.00 N ATOM 0 HA GLN A 11 0.265 -1.419 -2.713 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.798 -0.392 -5.338 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.251 0.597 -4.342 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.652 -0.477 -5.929 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.951 -1.269 -4.395 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.383 -3.435 -4.080 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.902 -4.480 -5.421 1.00 0.00 H new ATOM 177 N PHE A 12 -0.922 0.287 -1.391 1.00 0.00 N ATOM 178 CA PHE A 12 -1.625 1.163 -0.481 1.00 0.00 C ATOM 179 C PHE A 12 -0.731 2.296 -0.012 1.00 0.00 C ATOM 180 O PHE A 12 0.432 2.438 -0.426 1.00 0.00 O ATOM 181 CB PHE A 12 -2.116 0.380 0.746 1.00 0.00 C ATOM 182 CG PHE A 12 -3.485 -0.227 0.604 1.00 0.00 C ATOM 183 CD1 PHE A 12 -3.732 -1.208 -0.334 1.00 0.00 C ATOM 184 CD2 PHE A 12 -4.519 0.196 1.426 1.00 0.00 C ATOM 185 CE1 PHE A 12 -4.994 -1.758 -0.464 1.00 0.00 C ATOM 186 CE2 PHE A 12 -5.781 -0.357 1.317 1.00 0.00 C ATOM 187 CZ PHE A 12 -6.020 -1.340 0.360 1.00 0.00 C ATOM 0 H PHE A 12 -0.003 -0.002 -1.055 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.476 1.579 -1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.402 -0.415 0.961 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.118 1.047 1.608 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.932 -1.550 -0.973 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.336 0.967 2.160 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.177 -2.516 -1.211 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.576 -0.029 1.970 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.004 -1.774 0.263 1.00 0.00 H new ATOM 197 N GLN A 13 -1.293 3.137 0.846 1.00 0.00 N ATOM 198 CA GLN A 13 -0.568 4.174 1.533 1.00 0.00 C ATOM 199 C GLN A 13 -1.321 4.524 2.799 1.00 0.00 C ATOM 200 O GLN A 13 -2.492 4.196 2.921 1.00 0.00 O ATOM 201 CB GLN A 13 -0.378 5.412 0.644 1.00 0.00 C ATOM 202 CG GLN A 13 -1.674 6.020 0.127 1.00 0.00 C ATOM 203 CD GLN A 13 -1.435 7.169 -0.801 1.00 0.00 C ATOM 204 OE1 GLN A 13 -1.282 6.978 -2.011 1.00 0.00 O ATOM 205 NE2 GLN A 13 -1.401 8.379 -0.257 1.00 0.00 N ATOM 0 H GLN A 13 -2.285 3.109 1.082 1.00 0.00 H new ATOM 0 HA GLN A 13 0.430 3.813 1.783 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.165 6.170 1.209 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.247 5.141 -0.207 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.251 5.253 -0.390 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.276 6.357 0.971 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.533 8.490 0.748 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.243 9.198 -0.844 1.00 0.00 H new ATOM 214 N VAL A 14 -0.641 5.165 3.733 1.00 0.00 N ATOM 215 CA VAL A 14 -1.271 5.531 4.986 1.00 0.00 C ATOM 216 C VAL A 14 -1.709 6.996 4.945 1.00 0.00 C ATOM 217 O VAL A 14 -0.950 7.844 4.476 1.00 0.00 O ATOM 218 CB VAL A 14 -0.322 5.305 6.192 1.00 0.00 C ATOM 219 CG1 VAL A 14 -1.001 5.702 7.496 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.154 3.876 6.252 1.00 0.00 C ATOM 0 H VAL A 14 0.338 5.440 3.648 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.142 4.889 5.116 1.00 0.00 H new ATOM 0 HB VAL A 14 0.551 5.942 6.052 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.317 5.535 8.328 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.275 6.756 7.457 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.898 5.099 7.637 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.817 3.749 7.108 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.703 3.211 6.356 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.693 3.633 5.336 1.00 0.00 H new ATOM 230 N VAL A 15 -2.926 7.261 5.379 1.00 0.00 N ATOM 231 CA VAL A 15 -3.412 8.638 5.432 1.00 0.00 C ATOM 232 C VAL A 15 -3.675 9.046 6.873 1.00 0.00 C ATOM 233 O VAL A 15 -4.100 8.243 7.698 1.00 0.00 O ATOM 234 CB VAL A 15 -4.693 8.808 4.579 1.00 0.00 C ATOM 235 CG1 VAL A 15 -4.364 8.671 3.097 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.770 7.805 4.995 1.00 0.00 C ATOM 0 H VAL A 15 -3.592 6.557 5.697 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.642 9.288 5.016 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.089 9.808 4.754 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.274 8.793 2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.643 9.437 2.812 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.939 7.685 2.908 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.658 7.948 4.379 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.394 6.791 4.860 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.027 7.960 6.043 1.00 0.00 H new ATOM 246 N VAL A 16 -3.363 10.292 7.192 1.00 0.00 N ATOM 247 CA VAL A 16 -3.452 10.776 8.560 1.00 0.00 C ATOM 248 C VAL A 16 -4.534 11.841 8.715 1.00 0.00 C ATOM 249 O VAL A 16 -4.683 12.742 7.881 1.00 0.00 O ATOM 250 CB VAL A 16 -2.077 11.316 9.039 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.634 12.519 8.216 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.111 11.659 10.514 1.00 0.00 C ATOM 0 H VAL A 16 -3.045 10.989 6.519 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.734 9.932 9.189 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.345 10.523 8.891 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.668 12.872 8.578 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.546 12.231 7.169 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.371 13.317 8.312 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.135 12.035 10.823 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.867 12.423 10.692 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.355 10.766 11.090 1.00 0.00 H new ATOM 262 N ASN A 17 -5.300 11.709 9.788 1.00 0.00 N ATOM 263 CA ASN A 17 -6.353 12.649 10.136 1.00 0.00 C ATOM 264 C ASN A 17 -5.761 13.862 10.862 1.00 0.00 C ATOM 265 O ASN A 17 -4.617 13.804 11.302 1.00 0.00 O ATOM 266 CB ASN A 17 -7.392 11.936 11.016 1.00 0.00 C ATOM 267 CG ASN A 17 -8.591 12.792 11.375 1.00 0.00 C ATOM 268 OD1 ASN A 17 -8.585 13.479 12.391 1.00 0.00 O ATOM 269 ND2 ASN A 17 -9.637 12.754 10.567 1.00 0.00 N ATOM 0 H ASN A 17 -5.206 10.937 10.448 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.841 13.007 9.230 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.739 11.042 10.498 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.908 11.604 11.934 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.468 13.306 10.782 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.613 12.173 9.729 1.00 0.00 H new ATOM 276 N HIS A 18 -6.527 14.952 10.980 1.00 0.00 N ATOM 277 CA HIS A 18 -6.059 16.162 11.689 1.00 0.00 C ATOM 278 C HIS A 18 -5.923 15.927 13.194 1.00 0.00 C ATOM 279 O HIS A 18 -5.481 16.792 13.949 1.00 0.00 O ATOM 280 CB HIS A 18 -7.019 17.322 11.454 1.00 0.00 C ATOM 281 CG HIS A 18 -7.162 17.723 10.012 1.00 0.00 C ATOM 282 ND1 HIS A 18 -8.370 17.858 9.393 1.00 0.00 N ATOM 283 CD2 HIS A 18 -6.221 17.993 9.071 1.00 0.00 C ATOM 284 CE1 HIS A 18 -8.187 18.184 8.135 1.00 0.00 C ATOM 285 NE2 HIS A 18 -6.886 18.276 7.910 1.00 0.00 N ATOM 0 H HIS A 18 -7.470 15.028 10.598 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.075 16.404 11.287 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.001 17.051 11.843 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.676 18.184 12.027 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.150 17.986 9.213 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.967 18.349 7.406 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.452 18.518 7.019 1.00 0.00 H new ATOM 294 N GLU A 19 -6.317 14.731 13.616 1.00 0.00 N ATOM 295 CA GLU A 19 -6.187 14.315 15.008 1.00 0.00 C ATOM 296 C GLU A 19 -5.194 13.161 15.107 1.00 0.00 C ATOM 297 O GLU A 19 -5.174 12.435 16.100 1.00 0.00 O ATOM 298 CB GLU A 19 -7.549 13.954 15.609 1.00 0.00 C ATOM 299 CG GLU A 19 -8.517 15.124 15.626 1.00 0.00 C ATOM 300 CD GLU A 19 -9.782 14.836 16.409 1.00 0.00 C ATOM 301 OE1 GLU A 19 -10.633 14.093 15.894 1.00 0.00 O ATOM 302 OE2 GLU A 19 -9.921 15.350 17.539 1.00 0.00 O ATOM 0 H GLU A 19 -6.733 14.026 13.007 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.801 15.149 15.594 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.987 13.135 15.038 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.407 13.592 16.627 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.020 15.993 16.057 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.782 15.384 14.601 1.00 0.00 H new ATOM 309 N GLU A 20 -4.396 13.005 14.030 1.00 0.00 N ATOM 310 CA GLU A 20 -3.360 11.982 13.896 1.00 0.00 C ATOM 311 C GLU A 20 -3.917 10.567 14.041 1.00 0.00 C ATOM 312 O GLU A 20 -3.386 9.737 14.784 1.00 0.00 O ATOM 313 CB GLU A 20 -2.128 12.206 14.785 1.00 0.00 C ATOM 314 CG GLU A 20 -2.356 12.091 16.288 1.00 0.00 C ATOM 315 CD GLU A 20 -1.052 12.089 17.063 1.00 0.00 C ATOM 316 OE1 GLU A 20 -0.536 13.190 17.364 1.00 0.00 O ATOM 317 OE2 GLU A 20 -0.537 10.993 17.390 1.00 0.00 O ATOM 0 H GLU A 20 -4.464 13.609 13.211 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.998 12.090 12.874 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.362 11.485 14.498 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.728 13.198 14.573 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.976 12.921 16.625 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.906 11.175 16.502 1.00 0.00 H new ATOM 324 N GLN A 21 -4.989 10.296 13.309 1.00 0.00 N ATOM 325 CA GLN A 21 -5.458 8.935 13.138 1.00 0.00 C ATOM 326 C GLN A 21 -4.821 8.349 11.895 1.00 0.00 C ATOM 327 O GLN A 21 -4.694 9.043 10.883 1.00 0.00 O ATOM 328 CB GLN A 21 -6.995 8.853 13.001 1.00 0.00 C ATOM 329 CG GLN A 21 -7.740 8.732 14.321 1.00 0.00 C ATOM 330 CD GLN A 21 -7.813 10.045 15.066 1.00 0.00 C ATOM 331 OE1 GLN A 21 -6.946 10.342 15.898 1.00 0.00 O ATOM 332 NE2 GLN A 21 -8.824 10.835 14.753 1.00 0.00 N ATOM 0 H GLN A 21 -5.546 11.001 12.827 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.176 8.373 14.029 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.349 9.742 12.479 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.246 7.996 12.377 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.750 8.368 14.133 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.245 7.990 14.947 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.509 10.536 14.059 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.920 11.744 15.206 1.00 0.00 H new ATOM 341 N TYR A 22 -4.437 7.085 11.953 1.00 0.00 N ATOM 342 CA TYR A 22 -3.770 6.452 10.828 1.00 0.00 C ATOM 343 C TYR A 22 -4.668 5.435 10.137 1.00 0.00 C ATOM 344 O TYR A 22 -5.146 4.491 10.774 1.00 0.00 O ATOM 345 CB TYR A 22 -2.468 5.793 11.294 1.00 0.00 C ATOM 346 CG TYR A 22 -1.475 6.789 11.853 1.00 0.00 C ATOM 347 CD1 TYR A 22 -1.491 7.144 13.191 1.00 0.00 C ATOM 348 CD2 TYR A 22 -0.526 7.372 11.041 1.00 0.00 C ATOM 349 CE1 TYR A 22 -0.587 8.041 13.703 1.00 0.00 C ATOM 350 CE2 TYR A 22 0.386 8.274 11.533 1.00 0.00 C ATOM 351 CZ TYR A 22 0.353 8.611 12.874 1.00 0.00 C ATOM 352 OH TYR A 22 1.254 9.532 13.378 1.00 0.00 O ATOM 0 H TYR A 22 -4.575 6.480 12.762 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.537 7.227 10.097 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.696 5.047 12.056 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.013 5.264 10.456 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.230 6.706 13.846 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.499 7.114 9.993 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.613 8.299 14.752 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.122 8.716 10.878 1.00 0.00 H new ATOM 0 HH TYR A 22 1.848 9.835 12.660 1.00 0.00 H new ATOM 362 N SER A 23 -4.902 5.634 8.862 1.00 0.00 N ATOM 363 CA SER A 23 -5.742 4.743 8.070 1.00 0.00 C ATOM 364 C SER A 23 -4.998 4.318 6.805 1.00 0.00 C ATOM 365 O SER A 23 -4.004 4.951 6.429 1.00 0.00 O ATOM 366 CB SER A 23 -7.065 5.416 7.703 1.00 0.00 C ATOM 367 OG SER A 23 -7.813 5.763 8.857 1.00 0.00 O ATOM 0 H SER A 23 -4.518 6.418 8.335 1.00 0.00 H new ATOM 0 HA SER A 23 -5.968 3.861 8.669 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.867 6.312 7.114 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.653 4.746 7.076 1.00 0.00 H new ATOM 0 HG SER A 23 -7.966 6.731 8.869 1.00 0.00 H new ATOM 373 N ILE A 24 -5.479 3.280 6.166 1.00 0.00 N ATOM 374 CA ILE A 24 -4.849 2.815 4.929 1.00 0.00 C ATOM 375 C ILE A 24 -5.747 3.129 3.736 1.00 0.00 C ATOM 376 O ILE A 24 -6.977 3.000 3.812 1.00 0.00 O ATOM 377 CB ILE A 24 -4.532 1.303 4.971 1.00 0.00 C ATOM 378 CG1 ILE A 24 -5.791 0.475 5.182 1.00 0.00 C ATOM 379 CG2 ILE A 24 -3.493 1.007 6.058 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.580 -1.010 5.110 1.00 0.00 C ATOM 0 H ILE A 24 -6.291 2.740 6.466 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.902 3.344 4.824 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.115 1.019 4.005 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.214 0.722 6.156 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.529 0.761 4.432 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.280 -0.062 6.076 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.576 1.557 5.844 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.883 1.315 7.028 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.529 -1.521 5.272 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.188 -1.275 4.128 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.869 -1.314 5.878 1.00 0.00 H new ATOM 392 N TRP A 25 -5.128 3.558 2.643 1.00 0.00 N ATOM 393 CA TRP A 25 -5.868 3.911 1.453 1.00 0.00 C ATOM 394 C TRP A 25 -5.088 3.466 0.216 1.00 0.00 C ATOM 395 O TRP A 25 -3.879 3.662 0.146 1.00 0.00 O ATOM 396 CB TRP A 25 -6.118 5.425 1.425 1.00 0.00 C ATOM 397 CG TRP A 25 -6.980 5.879 0.291 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.575 6.516 -0.852 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.411 5.740 0.177 1.00 0.00 C ATOM 400 NE1 TRP A 25 -7.649 6.782 -1.657 1.00 0.00 N ATOM 401 CE2 TRP A 25 -8.785 6.324 -1.054 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.401 5.198 1.000 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.101 6.362 -1.477 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.718 5.252 0.568 1.00 0.00 C ATOM 405 CH2 TRP A 25 -11.058 5.817 -0.667 1.00 0.00 C ATOM 0 H TRP A 25 -4.117 3.667 2.563 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.833 3.404 1.458 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.584 5.723 2.364 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -5.159 5.940 1.368 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.552 6.772 -1.085 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -7.607 7.248 -2.563 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -9.147 4.748 1.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.366 6.811 -2.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.498 4.850 1.198 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.090 5.822 -0.984 1.00 0.00 H new ATOM 416 N PRO A 26 -5.774 2.804 -0.741 1.00 0.00 N ATOM 417 CA PRO A 26 -5.162 2.384 -2.017 1.00 0.00 C ATOM 418 C PRO A 26 -4.524 3.549 -2.767 1.00 0.00 C ATOM 419 O PRO A 26 -5.179 4.561 -3.033 1.00 0.00 O ATOM 420 CB PRO A 26 -6.360 1.831 -2.807 1.00 0.00 C ATOM 421 CG PRO A 26 -7.318 1.413 -1.760 1.00 0.00 C ATOM 422 CD PRO A 26 -7.190 2.393 -0.654 1.00 0.00 C ATOM 0 HA PRO A 26 -4.354 1.667 -1.870 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.790 2.589 -3.462 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.068 0.992 -3.439 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.336 1.399 -2.149 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.096 0.404 -1.412 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.865 3.239 -0.783 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.422 1.945 0.312 1.00 0.00 H new ATOM 430 N GLU A 27 -3.255 3.402 -3.133 1.00 0.00 N ATOM 431 CA GLU A 27 -2.507 4.478 -3.753 1.00 0.00 C ATOM 432 C GLU A 27 -2.976 4.749 -5.181 1.00 0.00 C ATOM 433 O GLU A 27 -2.516 5.692 -5.841 1.00 0.00 O ATOM 434 CB GLU A 27 -0.995 4.178 -3.695 1.00 0.00 C ATOM 435 CG GLU A 27 -0.551 2.933 -4.456 1.00 0.00 C ATOM 436 CD GLU A 27 -0.387 3.168 -5.945 1.00 0.00 C ATOM 437 OE1 GLU A 27 0.541 3.910 -6.345 1.00 0.00 O ATOM 438 OE2 GLU A 27 -1.184 2.610 -6.722 1.00 0.00 O ATOM 0 H GLU A 27 -2.724 2.540 -3.008 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.696 5.391 -3.188 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.455 5.038 -4.090 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.702 4.070 -2.651 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.395 2.582 -4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.281 2.139 -4.299 1.00 0.00 H new ATOM 445 N TYR A 28 -3.890 3.908 -5.661 1.00 0.00 N ATOM 446 CA TYR A 28 -4.447 4.054 -6.992 1.00 0.00 C ATOM 447 C TYR A 28 -5.401 5.248 -7.063 1.00 0.00 C ATOM 448 O TYR A 28 -5.430 5.963 -8.059 1.00 0.00 O ATOM 449 CB TYR A 28 -5.213 2.785 -7.376 1.00 0.00 C ATOM 450 CG TYR A 28 -4.420 1.497 -7.207 1.00 0.00 C ATOM 451 CD1 TYR A 28 -3.630 1.009 -8.234 1.00 0.00 C ATOM 452 CD2 TYR A 28 -4.456 0.788 -6.013 1.00 0.00 C ATOM 453 CE1 TYR A 28 -2.902 -0.154 -8.070 1.00 0.00 C ATOM 454 CE2 TYR A 28 -3.740 -0.363 -5.841 1.00 0.00 C ATOM 455 CZ TYR A 28 -2.959 -0.838 -6.874 1.00 0.00 C ATOM 456 OH TYR A 28 -2.243 -2.002 -6.717 1.00 0.00 O ATOM 0 H TYR A 28 -4.259 3.114 -5.138 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.622 4.220 -7.684 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.117 2.723 -6.770 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -5.531 2.868 -8.415 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.582 1.542 -9.172 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.065 1.156 -5.200 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.289 -0.527 -8.877 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.785 -0.897 -4.903 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.307 -1.846 -6.964 1.00 0.00 H new ATOM 466 N LYS A 29 -6.159 5.435 -6.006 1.00 0.00 N ATOM 467 CA LYS A 29 -7.206 6.457 -5.972 1.00 0.00 C ATOM 468 C LYS A 29 -6.723 7.692 -5.218 1.00 0.00 C ATOM 469 O LYS A 29 -5.712 7.652 -4.523 1.00 0.00 O ATOM 470 CB LYS A 29 -8.464 5.887 -5.306 1.00 0.00 C ATOM 471 CG LYS A 29 -9.092 4.748 -6.090 1.00 0.00 C ATOM 472 CD LYS A 29 -10.270 4.131 -5.358 1.00 0.00 C ATOM 473 CE LYS A 29 -9.836 3.437 -4.089 1.00 0.00 C ATOM 474 NZ LYS A 29 -10.955 2.683 -3.458 1.00 0.00 N ATOM 0 H LYS A 29 -6.076 4.892 -5.146 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.445 6.751 -6.994 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.210 5.535 -4.306 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.197 6.685 -5.186 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.422 5.116 -7.061 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.341 3.981 -6.278 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.997 4.907 -5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.771 3.416 -6.011 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.017 2.753 -4.311 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.453 4.175 -3.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.616 2.221 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.727 3.339 -3.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.304 1.961 -4.120 1.00 0.00 H new ATOM 488 N GLU A 30 -7.466 8.790 -5.359 1.00 0.00 N ATOM 489 CA GLU A 30 -7.125 10.025 -4.689 1.00 0.00 C ATOM 490 C GLU A 30 -7.435 9.926 -3.194 1.00 0.00 C ATOM 491 O GLU A 30 -8.428 9.303 -2.802 1.00 0.00 O ATOM 492 CB GLU A 30 -7.887 11.187 -5.311 1.00 0.00 C ATOM 493 CG GLU A 30 -7.409 12.547 -4.840 1.00 0.00 C ATOM 494 CD GLU A 30 -5.910 12.692 -4.991 1.00 0.00 C ATOM 495 OE1 GLU A 30 -5.458 13.077 -6.083 1.00 0.00 O ATOM 496 OE2 GLU A 30 -5.177 12.431 -4.010 1.00 0.00 O ATOM 0 H GLU A 30 -8.307 8.840 -5.934 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.056 10.202 -4.809 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.793 11.133 -6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.947 11.082 -5.078 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.910 13.328 -5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.686 12.689 -3.795 1.00 0.00 H new ATOM 503 N ILE A 31 -6.592 10.536 -2.372 1.00 0.00 N ATOM 504 CA ILE A 31 -6.773 10.554 -0.930 1.00 0.00 C ATOM 505 C ILE A 31 -8.086 11.243 -0.561 1.00 0.00 C ATOM 506 O ILE A 31 -8.420 12.286 -1.140 1.00 0.00 O ATOM 507 CB ILE A 31 -5.593 11.291 -0.252 1.00 0.00 C ATOM 508 CG1 ILE A 31 -4.267 10.633 -0.617 1.00 0.00 C ATOM 509 CG2 ILE A 31 -5.784 11.331 1.261 1.00 0.00 C ATOM 510 CD1 ILE A 31 -3.057 11.350 -0.041 1.00 0.00 C ATOM 0 H ILE A 31 -5.760 11.034 -2.690 1.00 0.00 H new ATOM 0 HA ILE A 31 -6.804 9.523 -0.578 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.572 12.318 -0.618 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.272 9.602 -0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.175 10.596 -1.702 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.944 11.853 1.720 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.710 11.855 1.497 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.834 10.313 1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.148 10.828 -0.340 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.028 12.373 -0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.126 11.364 1.047 1.00 0.00 H new ATOM 522 N PRO A 32 -8.852 10.654 0.375 1.00 0.00 N ATOM 523 CA PRO A 32 -10.076 11.267 0.904 1.00 0.00 C ATOM 524 C PRO A 32 -9.818 12.700 1.371 1.00 0.00 C ATOM 525 O PRO A 32 -8.806 12.969 2.015 1.00 0.00 O ATOM 526 CB PRO A 32 -10.450 10.378 2.085 1.00 0.00 C ATOM 527 CG PRO A 32 -9.862 9.048 1.750 1.00 0.00 C ATOM 528 CD PRO A 32 -8.598 9.342 0.984 1.00 0.00 C ATOM 0 HA PRO A 32 -10.865 11.333 0.155 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.045 10.767 3.019 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.531 10.315 2.208 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -9.649 8.476 2.653 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.553 8.454 1.152 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -7.729 9.368 1.642 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.403 8.581 0.228 1.00 0.00 H new ATOM 536 N GLN A 33 -10.722 13.608 1.024 1.00 0.00 N ATOM 537 CA GLN A 33 -10.557 15.010 1.329 1.00 0.00 C ATOM 538 C GLN A 33 -10.513 15.248 2.840 1.00 0.00 C ATOM 539 O GLN A 33 -11.435 14.895 3.578 1.00 0.00 O ATOM 540 CB GLN A 33 -11.664 15.842 0.685 1.00 0.00 C ATOM 541 CG GLN A 33 -13.075 15.416 1.072 1.00 0.00 C ATOM 542 CD GLN A 33 -14.134 16.145 0.263 1.00 0.00 C ATOM 543 OE1 GLN A 33 -14.540 15.682 -0.801 1.00 0.00 O ATOM 544 NE2 GLN A 33 -14.580 17.294 0.754 1.00 0.00 N ATOM 0 H GLN A 33 -11.584 13.387 0.526 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.602 15.329 0.911 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.524 16.887 0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.563 15.782 -0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.182 14.341 0.924 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.233 15.609 2.133 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.218 17.645 1.641 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.285 17.827 0.245 1.00 0.00 H new ATOM 553 N GLY A 34 -9.409 15.826 3.290 1.00 0.00 N ATOM 554 CA GLY A 34 -9.221 16.080 4.707 1.00 0.00 C ATOM 555 C GLY A 34 -8.068 15.265 5.264 1.00 0.00 C ATOM 556 O GLY A 34 -7.589 15.550 6.357 1.00 0.00 O ATOM 0 H GLY A 34 -8.635 16.126 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.030 17.141 4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.136 15.836 5.247 1.00 0.00 H new ATOM 560 N TRP A 35 -7.646 14.258 4.513 1.00 0.00 N ATOM 561 CA TRP A 35 -6.555 13.402 4.940 1.00 0.00 C ATOM 562 C TRP A 35 -5.289 13.709 4.160 1.00 0.00 C ATOM 563 O TRP A 35 -5.352 14.365 3.109 1.00 0.00 O ATOM 564 CB TRP A 35 -6.934 11.924 4.733 1.00 0.00 C ATOM 565 CG TRP A 35 -8.140 11.509 5.503 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.443 11.836 5.252 1.00 0.00 C ATOM 567 CD2 TRP A 35 -8.175 10.678 6.673 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.270 11.269 6.183 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.518 10.537 7.060 1.00 0.00 C ATOM 570 CE3 TRP A 35 -7.188 10.013 7.419 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -9.895 9.789 8.169 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -7.571 9.259 8.517 1.00 0.00 C ATOM 573 CH2 TRP A 35 -8.913 9.169 8.893 1.00 0.00 C ATOM 0 H TRP A 35 -8.044 14.016 3.606 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.371 13.590 5.998 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.111 11.747 3.672 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.092 11.296 5.025 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.774 12.456 4.432 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.284 11.375 6.217 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.147 10.088 7.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -10.934 9.700 8.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -6.821 8.734 9.090 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.181 8.600 9.771 1.00 0.00 H new ATOM 584 N ARG A 36 -4.150 13.241 4.659 1.00 0.00 N ATOM 585 CA ARG A 36 -2.869 13.414 3.981 1.00 0.00 C ATOM 586 C ARG A 36 -2.042 12.140 4.086 1.00 0.00 C ATOM 587 O ARG A 36 -2.250 11.348 4.996 1.00 0.00 O ATOM 588 CB ARG A 36 -2.067 14.573 4.576 1.00 0.00 C ATOM 589 CG ARG A 36 -2.674 15.936 4.300 1.00 0.00 C ATOM 590 CD ARG A 36 -1.755 17.063 4.715 1.00 0.00 C ATOM 591 NE ARG A 36 -2.285 18.363 4.335 1.00 0.00 N ATOM 592 CZ ARG A 36 -1.598 19.516 4.391 1.00 0.00 C ATOM 593 NH1 ARG A 36 -0.330 19.501 4.802 1.00 0.00 N ATOM 594 NH2 ARG A 36 -2.164 20.646 4.017 1.00 0.00 N ATOM 0 H ARG A 36 -4.088 12.733 5.541 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.084 13.638 2.936 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.986 14.432 5.654 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.054 14.547 4.174 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.898 16.024 3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.620 16.026 4.833 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.608 17.032 5.795 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.777 16.921 4.256 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.248 18.402 4.002 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.109 18.620 5.070 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.201 20.370 4.848 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.128 20.648 3.683 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.638 21.519 4.061 1.00 0.00 H new ATOM 608 N ALA A 37 -1.121 11.937 3.162 1.00 0.00 N ATOM 609 CA ALA A 37 -0.279 10.754 3.171 1.00 0.00 C ATOM 610 C ALA A 37 0.708 10.812 4.342 1.00 0.00 C ATOM 611 O ALA A 37 1.463 11.774 4.481 1.00 0.00 O ATOM 612 CB ALA A 37 0.472 10.626 1.859 1.00 0.00 C ATOM 0 H ALA A 37 -0.936 12.580 2.392 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.916 9.878 3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.098 9.734 1.884 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.241 10.547 1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.099 11.505 1.711 1.00 0.00 H new ATOM 618 N ALA A 38 0.721 9.763 5.157 1.00 0.00 N ATOM 619 CA ALA A 38 1.550 9.721 6.339 1.00 0.00 C ATOM 620 C ALA A 38 2.564 8.580 6.274 1.00 0.00 C ATOM 621 O ALA A 38 2.209 7.461 5.924 1.00 0.00 O ATOM 622 CB ALA A 38 0.689 9.589 7.584 1.00 0.00 C ATOM 0 H ALA A 38 0.157 8.925 5.011 1.00 0.00 H new ATOM 0 HA ALA A 38 2.105 10.658 6.387 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.328 9.559 8.467 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.015 10.443 7.653 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.105 8.670 7.527 1.00 0.00 H new ATOM 628 N GLY A 39 3.798 8.895 6.576 1.00 0.00 N ATOM 629 CA GLY A 39 4.842 7.880 6.628 1.00 0.00 C ATOM 630 C GLY A 39 5.338 7.450 5.275 1.00 0.00 C ATOM 631 O GLY A 39 6.256 8.065 4.714 1.00 0.00 O ATOM 0 H GLY A 39 4.113 9.841 6.791 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.681 8.265 7.207 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.462 7.008 7.159 1.00 0.00 H new ATOM 635 N LYS A 40 4.733 6.397 4.720 1.00 0.00 N ATOM 636 CA LYS A 40 5.222 5.823 3.472 1.00 0.00 C ATOM 637 C LYS A 40 4.092 5.161 2.673 1.00 0.00 C ATOM 638 O LYS A 40 2.988 4.964 3.164 1.00 0.00 O ATOM 639 CB LYS A 40 6.319 4.799 3.775 1.00 0.00 C ATOM 640 CG LYS A 40 5.887 3.649 4.678 1.00 0.00 C ATOM 641 CD LYS A 40 7.007 2.648 4.867 1.00 0.00 C ATOM 642 CE LYS A 40 6.628 1.540 5.845 1.00 0.00 C ATOM 643 NZ LYS A 40 6.298 2.089 7.190 1.00 0.00 N ATOM 0 H LYS A 40 3.914 5.932 5.112 1.00 0.00 H new ATOM 0 HA LYS A 40 5.628 6.631 2.863 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.682 4.387 2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 40 7.158 5.314 4.242 1.00 0.00 H new ATOM 0 HG2 LYS A 40 5.579 4.041 5.647 1.00 0.00 H new ATOM 0 HG3 LYS A 40 5.020 3.150 4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.266 2.208 3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.896 3.164 5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.773 0.987 5.457 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.452 0.832 5.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.076 1.884 7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.165 3.118 7.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.423 1.649 7.539 1.00 0.00 H new ATOM 657 N SER A 41 4.416 4.845 1.423 1.00 0.00 N ATOM 658 CA SER A 41 3.491 4.167 0.534 1.00 0.00 C ATOM 659 C SER A 41 4.153 2.912 -0.025 1.00 0.00 C ATOM 660 O SER A 41 5.379 2.795 0.000 1.00 0.00 O ATOM 661 CB SER A 41 3.069 5.115 -0.614 1.00 0.00 C ATOM 662 OG SER A 41 2.057 4.548 -1.426 1.00 0.00 O ATOM 0 H SER A 41 5.323 5.052 1.004 1.00 0.00 H new ATOM 0 HA SER A 41 2.598 3.880 1.088 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.712 6.056 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.938 5.349 -1.229 1.00 0.00 H new ATOM 0 HG SER A 41 1.620 3.817 -0.941 1.00 0.00 H new ATOM 668 N GLY A 42 3.360 1.970 -0.507 1.00 0.00 N ATOM 669 CA GLY A 42 3.890 0.725 -1.029 1.00 0.00 C ATOM 670 C GLY A 42 2.880 -0.379 -0.965 1.00 0.00 C ATOM 671 O GLY A 42 1.718 -0.160 -1.301 1.00 0.00 O ATOM 0 H GLY A 42 2.344 2.046 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.206 0.869 -2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.776 0.441 -0.461 1.00 0.00 H new ATOM 675 N LEU A 43 3.300 -1.570 -0.558 1.00 0.00 N ATOM 676 CA LEU A 43 2.375 -2.690 -0.371 1.00 0.00 C ATOM 677 C LEU A 43 1.445 -2.393 0.798 1.00 0.00 C ATOM 678 O LEU A 43 1.745 -1.562 1.664 1.00 0.00 O ATOM 679 CB LEU A 43 3.151 -3.983 -0.126 1.00 0.00 C ATOM 680 CG LEU A 43 3.839 -4.622 -1.341 1.00 0.00 C ATOM 681 CD1 LEU A 43 2.830 -4.905 -2.441 1.00 0.00 C ATOM 682 CD2 LEU A 43 4.958 -3.732 -1.857 1.00 0.00 C ATOM 0 H LEU A 43 4.274 -1.789 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 43 1.778 -2.818 -1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.912 -3.784 0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.464 -4.715 0.299 1.00 0.00 H new ATOM 0 HG LEU A 43 4.276 -5.569 -1.025 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.338 -5.358 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.067 -5.589 -2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.360 -3.972 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.431 -4.205 -2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.548 -2.767 -2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.699 -3.586 -1.071 1.00 0.00 H new ATOM 694 N LYS A 44 0.301 -3.075 0.820 1.00 0.00 N ATOM 695 CA LYS A 44 -0.663 -2.899 1.874 1.00 0.00 C ATOM 696 C LYS A 44 -0.061 -3.331 3.216 1.00 0.00 C ATOM 697 O LYS A 44 -0.239 -2.652 4.229 1.00 0.00 O ATOM 698 CB LYS A 44 -1.943 -3.705 1.571 1.00 0.00 C ATOM 699 CG LYS A 44 -2.951 -3.750 2.711 1.00 0.00 C ATOM 700 CD LYS A 44 -4.239 -4.450 2.304 1.00 0.00 C ATOM 701 CE LYS A 44 -3.991 -5.879 1.810 1.00 0.00 C ATOM 702 NZ LYS A 44 -3.310 -6.720 2.833 1.00 0.00 N ATOM 0 H LYS A 44 0.030 -3.755 0.110 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.928 -1.844 1.935 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.427 -3.276 0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.661 -4.726 1.313 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.511 -4.267 3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.177 -2.734 3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.921 -4.475 3.154 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.730 -3.876 1.518 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.942 -6.338 1.540 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.384 -5.848 0.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.255 -7.702 2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.350 -6.356 2.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.849 -6.690 3.722 1.00 0.00 H new ATOM 716 N LYS A 45 0.653 -4.443 3.190 1.00 0.00 N ATOM 717 CA LYS A 45 1.286 -4.971 4.371 1.00 0.00 C ATOM 718 C LYS A 45 2.329 -3.993 4.919 1.00 0.00 C ATOM 719 O LYS A 45 2.588 -3.971 6.119 1.00 0.00 O ATOM 720 CB LYS A 45 1.894 -6.349 4.093 1.00 0.00 C ATOM 721 CG LYS A 45 2.774 -6.457 2.861 1.00 0.00 C ATOM 722 CD LYS A 45 4.219 -6.068 3.165 1.00 0.00 C ATOM 723 CE LYS A 45 5.109 -6.233 1.949 1.00 0.00 C ATOM 724 NZ LYS A 45 5.176 -7.651 1.494 1.00 0.00 N ATOM 0 H LYS A 45 0.806 -4.999 2.349 1.00 0.00 H new ATOM 0 HA LYS A 45 0.523 -5.097 5.140 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.482 -6.645 4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.081 -7.069 3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.744 -7.478 2.480 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.381 -5.812 2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.254 -5.033 3.504 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.598 -6.684 3.980 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.734 -5.609 1.138 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.113 -5.880 2.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.963 -7.764 0.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.328 -8.272 2.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.284 -7.908 1.026 1.00 0.00 H new ATOM 738 N ASP A 46 2.926 -3.207 4.035 1.00 0.00 N ATOM 739 CA ASP A 46 3.919 -2.208 4.430 1.00 0.00 C ATOM 740 C ASP A 46 3.235 -1.056 5.160 1.00 0.00 C ATOM 741 O ASP A 46 3.812 -0.456 6.076 1.00 0.00 O ATOM 742 CB ASP A 46 4.672 -1.643 3.218 1.00 0.00 C ATOM 743 CG ASP A 46 5.606 -2.636 2.567 1.00 0.00 C ATOM 744 OD1 ASP A 46 6.356 -3.313 3.297 1.00 0.00 O ATOM 745 OD2 ASP A 46 5.588 -2.743 1.333 1.00 0.00 O ATOM 0 H ASP A 46 2.741 -3.239 3.032 1.00 0.00 H new ATOM 0 HA ASP A 46 4.636 -2.704 5.085 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.948 -1.300 2.479 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.245 -0.770 3.532 1.00 0.00 H new ATOM 750 N CYS A 47 2.019 -0.765 4.751 1.00 0.00 N ATOM 751 CA CYS A 47 1.243 0.279 5.361 1.00 0.00 C ATOM 752 C CYS A 47 0.710 -0.174 6.706 1.00 0.00 C ATOM 753 O CYS A 47 0.690 0.594 7.661 1.00 0.00 O ATOM 754 CB CYS A 47 0.101 0.688 4.432 1.00 0.00 C ATOM 755 SG CYS A 47 0.649 1.152 2.788 1.00 0.00 S ATOM 0 H CYS A 47 1.546 -1.248 3.987 1.00 0.00 H new ATOM 0 HA CYS A 47 1.882 1.146 5.527 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.605 -0.138 4.351 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.437 1.525 4.877 1.00 0.00 H new ATOM 0 HG CYS A 47 1.160 0.116 2.192 1.00 0.00 H new ATOM 761 N LEU A 48 0.316 -1.433 6.767 1.00 0.00 N ATOM 762 CA LEU A 48 -0.081 -2.052 8.024 1.00 0.00 C ATOM 763 C LEU A 48 1.087 -2.032 8.998 1.00 0.00 C ATOM 764 O LEU A 48 0.922 -1.791 10.181 1.00 0.00 O ATOM 765 CB LEU A 48 -0.548 -3.496 7.759 1.00 0.00 C ATOM 766 CG LEU A 48 -1.673 -3.647 6.742 1.00 0.00 C ATOM 767 CD1 LEU A 48 -1.999 -5.117 6.504 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.924 -2.905 7.185 1.00 0.00 C ATOM 0 H LEU A 48 0.261 -2.052 5.958 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.906 -1.493 8.466 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.307 -4.079 7.417 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.874 -3.932 8.703 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.325 -3.208 5.807 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.805 -5.197 5.774 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.114 -5.629 6.126 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.311 -5.577 7.442 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.707 -3.033 6.437 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.265 -3.305 8.140 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.698 -1.844 7.296 1.00 0.00 H new ATOM 780 N ALA A 49 2.269 -2.334 8.473 1.00 0.00 N ATOM 781 CA ALA A 49 3.497 -2.261 9.242 1.00 0.00 C ATOM 782 C ALA A 49 3.679 -0.865 9.842 1.00 0.00 C ATOM 783 O ALA A 49 4.071 -0.739 10.999 1.00 0.00 O ATOM 784 CB ALA A 49 4.691 -2.621 8.368 1.00 0.00 C ATOM 0 H ALA A 49 2.399 -2.634 7.507 1.00 0.00 H new ATOM 0 HA ALA A 49 3.432 -2.979 10.059 1.00 0.00 H new ATOM 0 HB1 ALA A 49 5.605 -2.562 8.959 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.570 -3.635 7.987 1.00 0.00 H new ATOM 0 HB3 ALA A 49 4.753 -1.924 7.532 1.00 0.00 H new ATOM 790 N TYR A 50 3.377 0.161 9.057 1.00 0.00 N ATOM 791 CA TYR A 50 3.492 1.555 9.512 1.00 0.00 C ATOM 792 C TYR A 50 2.642 1.833 10.746 1.00 0.00 C ATOM 793 O TYR A 50 3.038 2.612 11.591 1.00 0.00 O ATOM 794 CB TYR A 50 3.148 2.536 8.397 1.00 0.00 C ATOM 795 CG TYR A 50 3.291 3.974 8.832 1.00 0.00 C ATOM 796 CD1 TYR A 50 4.540 4.527 9.094 1.00 0.00 C ATOM 797 CD2 TYR A 50 2.180 4.785 8.972 1.00 0.00 C ATOM 798 CE1 TYR A 50 4.657 5.838 9.492 1.00 0.00 C ATOM 799 CE2 TYR A 50 2.299 6.102 9.363 1.00 0.00 C ATOM 800 CZ TYR A 50 3.546 6.623 9.629 1.00 0.00 C ATOM 801 OH TYR A 50 3.669 7.946 10.030 1.00 0.00 O ATOM 0 H TYR A 50 3.048 0.061 8.097 1.00 0.00 H new ATOM 0 HA TYR A 50 4.535 1.702 9.792 1.00 0.00 H new ATOM 0 HB2 TYR A 50 3.798 2.352 7.541 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.125 2.360 8.064 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.427 3.921 8.984 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.200 4.379 8.771 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.634 6.251 9.698 1.00 0.00 H new ATOM 0 HE2 TYR A 50 1.420 6.721 9.460 1.00 0.00 H new ATOM 0 HH TYR A 50 2.832 8.422 9.848 1.00 0.00 H new ATOM 811 N ILE A 51 1.494 1.199 10.865 1.00 0.00 N ATOM 812 CA ILE A 51 0.638 1.388 12.028 1.00 0.00 C ATOM 813 C ILE A 51 1.266 0.738 13.248 1.00 0.00 C ATOM 814 O ILE A 51 1.107 1.205 14.373 1.00 0.00 O ATOM 815 CB ILE A 51 -0.804 0.854 11.777 1.00 0.00 C ATOM 816 CG1 ILE A 51 -1.622 1.875 10.963 1.00 0.00 C ATOM 817 CG2 ILE A 51 -1.514 0.519 13.077 1.00 0.00 C ATOM 818 CD1 ILE A 51 -1.035 2.201 9.602 1.00 0.00 C ATOM 0 H ILE A 51 1.128 0.546 10.172 1.00 0.00 H new ATOM 0 HA ILE A 51 0.548 2.458 12.214 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.718 -0.068 11.202 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.632 1.488 10.827 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.708 2.796 11.539 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -2.516 0.150 12.860 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -0.953 -0.248 13.611 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.583 1.414 13.695 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.672 2.926 9.095 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.036 2.620 9.727 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.975 1.291 9.004 1.00 0.00 H new ATOM 830 N GLU A 52 1.968 -0.354 13.010 1.00 0.00 N ATOM 831 CA GLU A 52 2.653 -1.066 14.063 1.00 0.00 C ATOM 832 C GLU A 52 3.758 -0.202 14.669 1.00 0.00 C ATOM 833 O GLU A 52 3.942 -0.195 15.886 1.00 0.00 O ATOM 834 CB GLU A 52 3.251 -2.364 13.505 1.00 0.00 C ATOM 835 CG GLU A 52 3.376 -3.482 14.519 1.00 0.00 C ATOM 836 CD GLU A 52 2.023 -3.961 15.004 1.00 0.00 C ATOM 837 OE1 GLU A 52 1.309 -4.603 14.208 1.00 0.00 O ATOM 838 OE2 GLU A 52 1.674 -3.702 16.175 1.00 0.00 O ATOM 0 H GLU A 52 2.077 -0.768 12.084 1.00 0.00 H new ATOM 0 HA GLU A 52 1.934 -1.305 14.847 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.631 -2.709 12.677 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.238 -2.149 13.096 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.918 -4.316 14.074 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.965 -3.137 15.369 1.00 0.00 H new ATOM 845 N GLU A 53 4.491 0.522 13.800 1.00 0.00 N ATOM 846 CA GLU A 53 5.662 1.310 14.206 1.00 0.00 C ATOM 847 C GLU A 53 5.412 2.173 15.459 1.00 0.00 C ATOM 848 O GLU A 53 6.112 1.966 16.456 1.00 0.00 O ATOM 849 CB GLU A 53 6.142 2.186 13.035 1.00 0.00 C ATOM 850 CG GLU A 53 5.907 1.561 11.669 1.00 0.00 C ATOM 851 CD GLU A 53 6.845 2.092 10.598 1.00 0.00 C ATOM 852 OE1 GLU A 53 7.371 3.217 10.741 1.00 0.00 O ATOM 853 OE2 GLU A 53 7.048 1.376 9.600 1.00 0.00 O ATOM 0 H GLU A 53 4.286 0.574 12.802 1.00 0.00 H new ATOM 0 HA GLU A 53 6.441 0.597 14.476 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.630 3.147 13.078 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.207 2.386 13.155 1.00 0.00 H new ATOM 0 HG2 GLU A 53 6.028 0.480 11.745 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.877 1.746 11.365 1.00 0.00 H new ATOM 860 N VAL A 54 4.475 3.134 15.467 1.00 0.00 N ATOM 861 CA VAL A 54 3.642 3.516 14.335 1.00 0.00 C ATOM 862 C VAL A 54 4.231 4.743 13.635 1.00 0.00 C ATOM 863 O VAL A 54 4.211 4.863 12.407 1.00 0.00 O ATOM 864 CB VAL A 54 2.187 3.812 14.774 1.00 0.00 C ATOM 865 CG1 VAL A 54 2.168 4.622 16.044 1.00 0.00 C ATOM 866 CG2 VAL A 54 1.418 4.551 13.690 1.00 0.00 C ATOM 0 H VAL A 54 4.275 3.685 16.302 1.00 0.00 H new ATOM 0 HA VAL A 54 3.622 2.676 13.641 1.00 0.00 H new ATOM 0 HB VAL A 54 1.701 2.852 14.951 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.136 4.819 16.335 1.00 0.00 H new ATOM 0 HG12 VAL A 54 2.669 4.067 16.837 1.00 0.00 H new ATOM 0 HG13 VAL A 54 2.685 5.567 15.880 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.401 4.742 14.032 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.913 5.498 13.474 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.389 3.943 12.786 1.00 0.00 H new