USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=12 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 Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.55) USER MOD Single : A 17 ASN : amide:sc= -1.44 K(o=-1.4,f=-6.1!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN :FLIP amide:sc=-0.00161 F(o=-1.1,f=-0.0016) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -113:sc= 0.974 USER MOD Single : A 29 LYS NZ :NH3+ -169:sc=-0.000589 (180deg=-0.114) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.24 F(o=-1.1,f=-0.24) USER MOD Single : A 40 LYS NZ :NH3+ 162:sc= -0.0761 (180deg=-0.516) USER MOD Single : A 41 SER OG : rot 46:sc= 0.0129 USER MOD Single : A 44 LYS NZ :NH3+ -158:sc= -0.0567 (180deg=-0.339) USER MOD Single : A 45 LYS NZ :NH3+ -163:sc= -0.0539 (180deg=-0.338) USER MOD Single : A 47 CYS SG : rot 150:sc= -5.26! USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -2.276 -2.434 -3.069 1.00 0.00 N ATOM 161 CA GLN A 11 -1.302 -1.435 -2.667 1.00 0.00 C ATOM 162 C GLN A 11 -1.932 -0.345 -1.810 1.00 0.00 C ATOM 163 O GLN A 11 -2.904 0.296 -2.223 1.00 0.00 O ATOM 164 CB GLN A 11 -0.628 -0.804 -3.898 1.00 0.00 C ATOM 165 CG GLN A 11 0.372 -1.713 -4.566 1.00 0.00 C ATOM 166 CD GLN A 11 1.121 -1.023 -5.688 1.00 0.00 C ATOM 167 OE1 GLN A 11 0.691 -1.052 -6.838 1.00 0.00 O ATOM 168 NE2 GLN A 11 2.221 -0.391 -5.364 1.00 0.00 N ATOM 0 HA GLN A 11 -0.548 -1.945 -2.068 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.395 -0.527 -4.621 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.127 0.116 -3.597 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.085 -2.072 -3.824 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.144 -2.588 -4.962 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.543 -0.392 -4.396 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.755 0.102 -6.079 1.00 0.00 H new ATOM 177 N PHE A 12 -1.376 -0.135 -0.627 1.00 0.00 N ATOM 178 CA PHE A 12 -1.897 0.824 0.312 1.00 0.00 C ATOM 179 C PHE A 12 -0.895 1.914 0.643 1.00 0.00 C ATOM 180 O PHE A 12 0.315 1.773 0.455 1.00 0.00 O ATOM 181 CB PHE A 12 -2.347 0.133 1.602 1.00 0.00 C ATOM 182 CG PHE A 12 -3.666 -0.576 1.488 1.00 0.00 C ATOM 183 CD1 PHE A 12 -4.838 0.133 1.318 1.00 0.00 C ATOM 184 CD2 PHE A 12 -3.711 -1.964 1.551 1.00 0.00 C ATOM 185 CE1 PHE A 12 -6.047 -0.518 1.217 1.00 0.00 C ATOM 186 CE2 PHE A 12 -4.921 -2.618 1.444 1.00 0.00 C ATOM 187 CZ PHE A 12 -6.088 -1.893 1.278 1.00 0.00 C ATOM 0 H PHE A 12 -0.548 -0.631 -0.298 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.755 1.294 -0.169 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.585 -0.586 1.902 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.414 0.877 2.396 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.806 1.211 1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.800 -2.529 1.683 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.959 0.047 1.091 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.958 -3.696 1.490 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.034 -2.407 1.196 1.00 0.00 H new ATOM 197 N GLN A 13 -1.414 2.998 1.143 1.00 0.00 N ATOM 198 CA GLN A 13 -0.622 4.084 1.663 1.00 0.00 C ATOM 199 C GLN A 13 -1.271 4.518 2.956 1.00 0.00 C ATOM 200 O GLN A 13 -2.479 4.431 3.118 1.00 0.00 O ATOM 201 CB GLN A 13 -0.542 5.244 0.672 1.00 0.00 C ATOM 202 CG GLN A 13 -1.901 5.798 0.259 1.00 0.00 C ATOM 203 CD GLN A 13 -1.801 6.885 -0.793 1.00 0.00 C ATOM 204 OE1 GLN A 13 -0.818 7.622 -0.838 1.00 0.00 O ATOM 205 NE2 GLN A 13 -2.817 6.985 -1.630 1.00 0.00 N ATOM 0 H GLN A 13 -2.419 3.159 1.204 1.00 0.00 H new ATOM 0 HA GLN A 13 0.405 3.759 1.833 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.048 6.047 1.114 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.010 4.912 -0.219 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.518 4.985 -0.124 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.408 6.196 1.138 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.609 6.347 -1.549 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.810 7.700 -2.358 1.00 0.00 H new ATOM 214 N VAL A 14 -0.458 4.961 3.909 1.00 0.00 N ATOM 215 CA VAL A 14 -0.983 5.344 5.206 1.00 0.00 C ATOM 216 C VAL A 14 -1.466 6.769 5.143 1.00 0.00 C ATOM 217 O VAL A 14 -0.724 7.652 4.716 1.00 0.00 O ATOM 218 CB VAL A 14 0.082 5.240 6.312 1.00 0.00 C ATOM 219 CG1 VAL A 14 -0.518 5.540 7.683 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.754 3.880 6.301 1.00 0.00 C ATOM 0 H VAL A 14 0.552 5.061 3.807 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.798 4.661 5.447 1.00 0.00 H new ATOM 0 HB VAL A 14 0.845 5.991 6.107 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.257 5.459 8.445 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.928 6.550 7.688 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.313 4.825 7.897 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.501 3.837 7.093 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.007 3.104 6.464 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.238 3.721 5.337 1.00 0.00 H new ATOM 230 N VAL A 15 -2.695 7.004 5.514 1.00 0.00 N ATOM 231 CA VAL A 15 -3.219 8.336 5.555 1.00 0.00 C ATOM 232 C VAL A 15 -3.547 8.709 6.988 1.00 0.00 C ATOM 233 O VAL A 15 -4.053 7.876 7.750 1.00 0.00 O ATOM 234 CB VAL A 15 -4.462 8.527 4.648 1.00 0.00 C ATOM 235 CG1 VAL A 15 -4.103 8.308 3.185 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.603 7.594 5.061 1.00 0.00 C ATOM 0 H VAL A 15 -3.356 6.280 5.795 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.448 8.999 5.163 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.804 9.554 4.773 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.991 8.447 2.568 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.338 9.025 2.887 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.723 7.295 3.051 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.459 7.753 4.405 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.273 6.558 4.982 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.891 7.805 6.091 1.00 0.00 H new ATOM 246 N VAL A 16 -3.235 9.925 7.357 1.00 0.00 N ATOM 247 CA VAL A 16 -3.525 10.385 8.701 1.00 0.00 C ATOM 248 C VAL A 16 -4.470 11.577 8.639 1.00 0.00 C ATOM 249 O VAL A 16 -4.336 12.453 7.786 1.00 0.00 O ATOM 250 CB VAL A 16 -2.240 10.755 9.471 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.628 12.051 8.965 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.503 10.848 10.965 1.00 0.00 C ATOM 0 H VAL A 16 -2.784 10.614 6.755 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.002 9.569 9.243 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.523 9.954 9.291 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.726 12.274 9.534 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.375 11.946 7.910 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.344 12.864 9.087 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.580 11.110 11.481 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.255 11.614 11.155 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.863 9.887 11.332 1.00 0.00 H new ATOM 262 N ASN A 17 -5.432 11.572 9.536 1.00 0.00 N ATOM 263 CA ASN A 17 -6.363 12.692 9.641 1.00 0.00 C ATOM 264 C ASN A 17 -5.731 13.782 10.479 1.00 0.00 C ATOM 265 O ASN A 17 -4.673 13.573 11.103 1.00 0.00 O ATOM 266 CB ASN A 17 -7.675 12.191 10.264 1.00 0.00 C ATOM 267 CG ASN A 17 -8.786 13.220 10.270 1.00 0.00 C ATOM 268 OD1 ASN A 17 -8.905 14.002 11.202 1.00 0.00 O ATOM 269 ND2 ASN A 17 -9.620 13.207 9.234 1.00 0.00 N ATOM 0 H ASN A 17 -5.596 10.816 10.201 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.586 13.105 8.657 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.012 11.311 9.717 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.481 11.875 11.289 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.396 13.867 9.196 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.483 12.537 8.478 1.00 0.00 H new ATOM 276 N HIS A 18 -6.343 14.965 10.531 1.00 0.00 N ATOM 277 CA HIS A 18 -5.785 16.091 11.282 1.00 0.00 C ATOM 278 C HIS A 18 -5.988 15.857 12.770 1.00 0.00 C ATOM 279 O HIS A 18 -5.636 16.682 13.599 1.00 0.00 O ATOM 280 CB HIS A 18 -6.422 17.411 10.849 1.00 0.00 C ATOM 281 CG HIS A 18 -6.135 17.758 9.416 1.00 0.00 C ATOM 282 ND1 HIS A 18 -4.886 18.127 8.990 1.00 0.00 N ATOM 283 CD2 HIS A 18 -6.927 17.749 8.317 1.00 0.00 C ATOM 284 CE1 HIS A 18 -4.920 18.340 7.686 1.00 0.00 C ATOM 285 NE2 HIS A 18 -6.138 18.122 7.257 1.00 0.00 N ATOM 0 H HIS A 18 -7.226 15.169 10.062 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.717 16.159 11.073 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.501 17.352 10.994 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.057 18.212 11.491 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.977 17.497 8.281 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.082 18.643 7.076 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.450 18.214 6.290 1.00 0.00 H new ATOM 294 N GLU A 19 -6.567 14.703 13.086 1.00 0.00 N ATOM 295 CA GLU A 19 -6.771 14.258 14.450 1.00 0.00 C ATOM 296 C GLU A 19 -5.688 13.254 14.795 1.00 0.00 C ATOM 297 O GLU A 19 -5.706 12.639 15.857 1.00 0.00 O ATOM 298 CB GLU A 19 -8.130 13.612 14.604 1.00 0.00 C ATOM 299 CG GLU A 19 -9.304 14.527 14.300 1.00 0.00 C ATOM 300 CD GLU A 19 -10.631 13.827 14.451 1.00 0.00 C ATOM 301 OE1 GLU A 19 -10.962 13.453 15.585 1.00 0.00 O ATOM 302 OE2 GLU A 19 -11.340 13.657 13.433 1.00 0.00 O ATOM 0 H GLU A 19 -6.911 14.045 12.387 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.723 15.116 15.121 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.182 12.745 13.945 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.229 13.243 15.625 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.272 15.388 14.967 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.211 14.908 13.283 1.00 0.00 H new ATOM 309 N GLU A 20 -4.758 13.090 13.856 1.00 0.00 N ATOM 310 CA GLU A 20 -3.701 12.073 13.929 1.00 0.00 C ATOM 311 C GLU A 20 -4.331 10.688 14.017 1.00 0.00 C ATOM 312 O GLU A 20 -3.853 9.805 14.707 1.00 0.00 O ATOM 313 CB GLU A 20 -2.791 12.337 15.132 1.00 0.00 C ATOM 314 CG GLU A 20 -2.075 13.692 15.064 1.00 0.00 C ATOM 315 CD GLU A 20 -1.019 13.858 16.142 1.00 0.00 C ATOM 316 OE1 GLU A 20 -1.384 14.155 17.299 1.00 0.00 O ATOM 317 OE2 GLU A 20 0.180 13.697 15.840 1.00 0.00 O ATOM 0 H GLU A 20 -4.713 13.663 13.013 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.089 12.123 13.028 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.385 12.293 16.045 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.047 11.543 15.197 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.608 13.801 14.085 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.811 14.491 15.157 1.00 0.00 H new ATOM 324 N GLN A 21 -5.414 10.502 13.260 1.00 0.00 N ATOM 325 CA GLN A 21 -6.070 9.217 13.141 1.00 0.00 C ATOM 326 C GLN A 21 -5.543 8.513 11.886 1.00 0.00 C ATOM 327 O GLN A 21 -5.479 9.119 10.825 1.00 0.00 O ATOM 328 CB GLN A 21 -7.588 9.397 13.025 1.00 0.00 C ATOM 329 CG GLN A 21 -8.332 8.103 12.739 1.00 0.00 C ATOM 330 CD GLN A 21 -9.825 8.291 12.625 1.00 0.00 C ATOM 331 OE1 GLN A 21 -10.245 9.457 12.173 1.00 0.00 O flip ATOM 332 NE2 GLN A 21 -10.600 7.388 12.917 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.854 11.244 12.716 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.859 8.621 14.029 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.967 9.827 13.952 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.801 10.113 12.231 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.954 7.671 11.812 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.122 7.387 13.533 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.240 6.499 13.264 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.605 7.525 12.813 1.00 0.00 H new ATOM 341 N TYR A 22 -5.152 7.254 12.028 1.00 0.00 N ATOM 342 CA TYR A 22 -4.548 6.505 10.936 1.00 0.00 C ATOM 343 C TYR A 22 -5.588 5.667 10.199 1.00 0.00 C ATOM 344 O TYR A 22 -6.425 4.990 10.802 1.00 0.00 O ATOM 345 CB TYR A 22 -3.422 5.605 11.461 1.00 0.00 C ATOM 346 CG TYR A 22 -2.325 6.365 12.160 1.00 0.00 C ATOM 347 CD1 TYR A 22 -1.259 6.898 11.444 1.00 0.00 C ATOM 348 CD2 TYR A 22 -2.358 6.573 13.533 1.00 0.00 C ATOM 349 CE1 TYR A 22 -0.265 7.607 12.078 1.00 0.00 C ATOM 350 CE2 TYR A 22 -1.361 7.279 14.174 1.00 0.00 C ATOM 351 CZ TYR A 22 -0.315 7.792 13.436 1.00 0.00 C ATOM 352 OH TYR A 22 0.676 8.497 14.081 1.00 0.00 O ATOM 0 H TYR A 22 -5.244 6.727 12.896 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.129 7.223 10.232 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.843 4.873 12.151 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.994 5.048 10.628 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.211 6.753 10.375 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.180 6.175 14.110 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.554 8.018 11.507 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.399 7.428 15.243 1.00 0.00 H new ATOM 0 HH TYR A 22 0.481 8.532 15.041 1.00 0.00 H new ATOM 362 N SER A 23 -5.510 5.704 8.881 1.00 0.00 N ATOM 363 CA SER A 23 -6.359 4.871 8.041 1.00 0.00 C ATOM 364 C SER A 23 -5.533 4.341 6.876 1.00 0.00 C ATOM 365 O SER A 23 -4.417 4.819 6.622 1.00 0.00 O ATOM 366 CB SER A 23 -7.555 5.689 7.545 1.00 0.00 C ATOM 367 OG SER A 23 -8.523 4.880 6.901 1.00 0.00 O ATOM 0 H SER A 23 -4.866 6.304 8.365 1.00 0.00 H new ATOM 0 HA SER A 23 -6.743 4.025 8.612 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.016 6.204 8.388 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.207 6.457 6.854 1.00 0.00 H new ATOM 0 HG SER A 23 -9.270 5.439 6.601 1.00 0.00 H new ATOM 373 N ILE A 24 -6.066 3.354 6.165 1.00 0.00 N ATOM 374 CA ILE A 24 -5.349 2.754 5.056 1.00 0.00 C ATOM 375 C ILE A 24 -6.101 3.034 3.757 1.00 0.00 C ATOM 376 O ILE A 24 -7.318 2.820 3.668 1.00 0.00 O ATOM 377 CB ILE A 24 -5.163 1.222 5.237 1.00 0.00 C ATOM 378 CG1 ILE A 24 -6.499 0.486 5.228 1.00 0.00 C ATOM 379 CG2 ILE A 24 -4.413 0.949 6.541 1.00 0.00 C ATOM 380 CD1 ILE A 24 -6.378 -1.014 5.367 1.00 0.00 C ATOM 0 H ILE A 24 -6.989 2.956 6.339 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.355 3.200 5.021 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.581 0.848 4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.117 0.867 6.041 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.020 0.713 4.298 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.283 -0.126 6.668 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.436 1.431 6.507 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.985 1.346 7.380 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -7.371 -1.462 5.352 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.789 -1.410 4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.887 -1.254 6.310 1.00 0.00 H new ATOM 392 N TRP A 25 -5.388 3.548 2.785 1.00 0.00 N ATOM 393 CA TRP A 25 -6.019 3.948 1.523 1.00 0.00 C ATOM 394 C TRP A 25 -5.194 3.453 0.351 1.00 0.00 C ATOM 395 O TRP A 25 -3.965 3.529 0.382 1.00 0.00 O ATOM 396 CB TRP A 25 -6.163 5.471 1.496 1.00 0.00 C ATOM 397 CG TRP A 25 -7.085 5.986 0.419 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.720 6.659 -0.705 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.511 5.858 0.381 1.00 0.00 C ATOM 400 NE1 TRP A 25 -7.845 6.967 -1.450 1.00 0.00 N ATOM 401 CE2 TRP A 25 -8.937 6.487 -0.807 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.457 5.283 1.222 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.289 6.549 -1.165 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.794 5.349 0.874 1.00 0.00 C ATOM 405 CH2 TRP A 25 -11.190 5.974 -0.308 1.00 0.00 C ATOM 0 H TRP A 25 -4.381 3.703 2.829 1.00 0.00 H new ATOM 0 HA TRP A 25 -7.010 3.502 1.444 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.531 5.807 2.465 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -5.177 5.916 1.358 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.706 6.914 -0.975 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -7.851 7.472 -2.336 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -9.152 4.792 2.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.608 7.030 -2.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.538 4.912 1.524 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.241 6.006 -0.556 1.00 0.00 H new ATOM 416 N PRO A 26 -5.842 2.898 -0.682 1.00 0.00 N ATOM 417 CA PRO A 26 -5.127 2.425 -1.877 1.00 0.00 C ATOM 418 C PRO A 26 -4.257 3.516 -2.515 1.00 0.00 C ATOM 419 O PRO A 26 -4.658 4.677 -2.584 1.00 0.00 O ATOM 420 CB PRO A 26 -6.259 2.016 -2.818 1.00 0.00 C ATOM 421 CG PRO A 26 -7.403 1.718 -1.921 1.00 0.00 C ATOM 422 CD PRO A 26 -7.290 2.660 -0.761 1.00 0.00 C ATOM 0 HA PRO A 26 -4.431 1.619 -1.646 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.502 2.816 -3.517 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -5.985 1.145 -3.413 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.351 1.856 -2.442 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.372 0.682 -1.584 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.844 3.583 -0.933 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.679 2.221 0.157 1.00 0.00 H new ATOM 430 N GLU A 27 -3.063 3.112 -2.946 1.00 0.00 N ATOM 431 CA GLU A 27 -2.062 4.045 -3.451 1.00 0.00 C ATOM 432 C GLU A 27 -2.489 4.664 -4.768 1.00 0.00 C ATOM 433 O GLU A 27 -2.216 5.835 -5.036 1.00 0.00 O ATOM 434 CB GLU A 27 -0.720 3.328 -3.636 1.00 0.00 C ATOM 435 CG GLU A 27 0.396 4.230 -4.133 1.00 0.00 C ATOM 436 CD GLU A 27 1.701 3.484 -4.334 1.00 0.00 C ATOM 437 OE1 GLU A 27 1.854 2.821 -5.392 1.00 0.00 O ATOM 438 OE2 GLU A 27 2.577 3.543 -3.454 1.00 0.00 O ATOM 0 H GLU A 27 -2.766 2.136 -2.954 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.957 4.844 -2.717 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.421 2.887 -2.685 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.852 2.507 -4.341 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.095 4.689 -5.075 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.550 5.039 -3.419 1.00 0.00 H new ATOM 445 N TYR A 28 -3.196 3.896 -5.584 1.00 0.00 N ATOM 446 CA TYR A 28 -3.641 4.377 -6.883 1.00 0.00 C ATOM 447 C TYR A 28 -4.916 5.220 -6.760 1.00 0.00 C ATOM 448 O TYR A 28 -5.377 5.794 -7.755 1.00 0.00 O ATOM 449 CB TYR A 28 -3.868 3.201 -7.847 1.00 0.00 C ATOM 450 CG TYR A 28 -3.928 1.844 -7.192 1.00 0.00 C ATOM 451 CD1 TYR A 28 -5.065 1.423 -6.518 1.00 0.00 C ATOM 452 CD2 TYR A 28 -2.841 0.983 -7.246 1.00 0.00 C ATOM 453 CE1 TYR A 28 -5.105 0.193 -5.916 1.00 0.00 C ATOM 454 CE2 TYR A 28 -2.885 -0.258 -6.652 1.00 0.00 C ATOM 455 CZ TYR A 28 -4.027 -0.653 -5.987 1.00 0.00 C ATOM 456 OH TYR A 28 -4.076 -1.898 -5.383 1.00 0.00 O ATOM 0 H TYR A 28 -3.473 2.938 -5.370 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.855 5.014 -7.287 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.799 3.368 -8.388 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.067 3.196 -8.586 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.927 2.071 -6.467 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.945 1.292 -7.763 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.992 -0.113 -5.381 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.032 -0.918 -6.706 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.445 -1.923 -4.634 1.00 0.00 H new ATOM 466 N LYS A 29 -5.479 5.280 -5.561 1.00 0.00 N ATOM 467 CA LYS A 29 -6.650 6.109 -5.318 1.00 0.00 C ATOM 468 C LYS A 29 -6.226 7.445 -4.697 1.00 0.00 C ATOM 469 O LYS A 29 -5.248 7.506 -3.958 1.00 0.00 O ATOM 470 CB LYS A 29 -7.650 5.387 -4.408 1.00 0.00 C ATOM 471 CG LYS A 29 -8.363 4.223 -5.090 1.00 0.00 C ATOM 472 CD LYS A 29 -9.421 3.618 -4.177 1.00 0.00 C ATOM 473 CE LYS A 29 -10.192 2.514 -4.896 1.00 0.00 C ATOM 474 NZ LYS A 29 -11.070 3.055 -5.955 1.00 0.00 N ATOM 0 H LYS A 29 -5.145 4.767 -4.745 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.142 6.303 -6.271 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.126 5.016 -3.528 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.393 6.103 -4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.829 4.568 -6.013 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.636 3.459 -5.366 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.947 3.213 -3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.111 4.395 -3.848 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.488 1.806 -5.334 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.793 1.961 -4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.710 2.307 -6.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.630 3.843 -5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.489 3.396 -6.747 1.00 0.00 H new ATOM 488 N GLU A 30 -6.954 8.491 -5.057 1.00 0.00 N ATOM 489 CA GLU A 30 -6.687 9.818 -4.520 1.00 0.00 C ATOM 490 C GLU A 30 -7.130 9.875 -3.070 1.00 0.00 C ATOM 491 O GLU A 30 -8.222 9.423 -2.728 1.00 0.00 O ATOM 492 CB GLU A 30 -7.441 10.862 -5.345 1.00 0.00 C ATOM 493 CG GLU A 30 -7.354 12.274 -4.772 1.00 0.00 C ATOM 494 CD GLU A 30 -8.302 13.226 -5.462 1.00 0.00 C ATOM 495 OE1 GLU A 30 -9.483 13.262 -5.078 1.00 0.00 O ATOM 496 OE2 GLU A 30 -7.874 13.946 -6.382 1.00 0.00 O ATOM 0 H GLU A 30 -7.731 8.448 -5.716 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.619 10.029 -4.572 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.044 10.866 -6.360 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.489 10.571 -5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.580 12.247 -3.706 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.333 12.643 -4.872 1.00 0.00 H new ATOM 503 N ILE A 31 -6.284 10.429 -2.208 1.00 0.00 N ATOM 504 CA ILE A 31 -6.613 10.560 -0.801 1.00 0.00 C ATOM 505 C ILE A 31 -7.789 11.515 -0.600 1.00 0.00 C ATOM 506 O ILE A 31 -7.803 12.593 -1.176 1.00 0.00 O ATOM 507 CB ILE A 31 -5.391 11.070 0.010 1.00 0.00 C ATOM 508 CG1 ILE A 31 -4.151 10.221 -0.279 1.00 0.00 C ATOM 509 CG2 ILE A 31 -5.699 11.103 1.500 1.00 0.00 C ATOM 510 CD1 ILE A 31 -2.905 10.739 0.391 1.00 0.00 C ATOM 0 H ILE A 31 -5.366 10.793 -2.463 1.00 0.00 H new ATOM 0 HA ILE A 31 -6.893 9.571 -0.439 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.179 12.091 -0.307 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.334 9.198 0.051 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.987 10.184 -1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.826 11.464 2.044 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.542 11.770 1.683 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.950 10.099 1.842 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.063 10.091 0.145 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.698 11.751 0.042 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.050 10.750 1.471 1.00 0.00 H new ATOM 522 N PRO A 32 -8.793 11.111 0.205 1.00 0.00 N ATOM 523 CA PRO A 32 -9.943 11.963 0.510 1.00 0.00 C ATOM 524 C PRO A 32 -9.524 13.284 1.144 1.00 0.00 C ATOM 525 O PRO A 32 -8.484 13.381 1.809 1.00 0.00 O ATOM 526 CB PRO A 32 -10.764 11.122 1.512 1.00 0.00 C ATOM 527 CG PRO A 32 -10.323 9.728 1.268 1.00 0.00 C ATOM 528 CD PRO A 32 -8.879 9.805 0.880 1.00 0.00 C ATOM 0 HA PRO A 32 -10.498 12.236 -0.388 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -10.569 11.427 2.540 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.835 11.236 1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -10.453 9.117 2.161 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -10.914 9.266 0.477 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.223 9.755 1.749 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.594 8.988 0.218 1.00 0.00 H new ATOM 536 N GLN A 33 -10.331 14.313 0.928 1.00 0.00 N ATOM 537 CA GLN A 33 -10.050 15.627 1.456 1.00 0.00 C ATOM 538 C GLN A 33 -10.221 15.648 2.969 1.00 0.00 C ATOM 539 O GLN A 33 -11.303 15.412 3.482 1.00 0.00 O ATOM 540 CB GLN A 33 -10.949 16.683 0.809 1.00 0.00 C ATOM 541 CG GLN A 33 -10.450 18.101 0.991 1.00 0.00 C ATOM 542 CD GLN A 33 -9.089 18.338 0.333 1.00 0.00 C ATOM 543 OE1 GLN A 33 -8.872 17.693 -0.790 1.00 0.00 O flip ATOM 544 NE2 GLN A 33 -8.261 19.117 0.807 1.00 0.00 N flip ATOM 0 H GLN A 33 -11.192 14.255 0.384 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.013 15.866 1.218 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.034 16.471 -0.257 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.951 16.603 1.231 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -11.178 18.795 0.570 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.377 18.322 2.056 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -8.460 19.603 1.682 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.376 19.276 0.325 1.00 0.00 H new ATOM 553 N GLY A 34 -9.138 15.929 3.670 1.00 0.00 N ATOM 554 CA GLY A 34 -9.147 15.886 5.119 1.00 0.00 C ATOM 555 C GLY A 34 -8.085 14.954 5.646 1.00 0.00 C ATOM 556 O GLY A 34 -7.686 15.026 6.813 1.00 0.00 O ATOM 0 H GLY A 34 -8.242 16.189 3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.984 16.888 5.516 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.126 15.560 5.469 1.00 0.00 H new ATOM 560 N TRP A 35 -7.646 14.056 4.787 1.00 0.00 N ATOM 561 CA TRP A 35 -6.587 13.126 5.133 1.00 0.00 C ATOM 562 C TRP A 35 -5.290 13.535 4.458 1.00 0.00 C ATOM 563 O TRP A 35 -5.303 14.236 3.440 1.00 0.00 O ATOM 564 CB TRP A 35 -6.975 11.702 4.723 1.00 0.00 C ATOM 565 CG TRP A 35 -8.192 11.179 5.425 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.488 11.398 5.063 1.00 0.00 C ATOM 567 CD2 TRP A 35 -8.221 10.354 6.586 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.332 10.757 5.948 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.578 10.117 6.898 1.00 0.00 C ATOM 570 CE3 TRP A 35 -7.231 9.798 7.422 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -9.959 9.339 7.994 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -7.627 9.026 8.503 1.00 0.00 C ATOM 573 CH2 TRP A 35 -8.984 8.795 8.770 1.00 0.00 C ATOM 0 H TRP A 35 -8.008 13.950 3.839 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.441 13.148 6.213 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.150 11.679 3.647 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.137 11.035 4.924 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.806 11.984 4.213 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.351 10.759 5.903 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.183 9.970 7.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -11.002 9.174 8.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -6.878 8.595 9.151 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -9.260 8.173 9.608 1.00 0.00 H new ATOM 584 N ARG A 36 -4.179 13.114 5.018 1.00 0.00 N ATOM 585 CA ARG A 36 -2.874 13.410 4.447 1.00 0.00 C ATOM 586 C ARG A 36 -2.047 12.125 4.397 1.00 0.00 C ATOM 587 O ARG A 36 -2.253 11.217 5.198 1.00 0.00 O ATOM 588 CB ARG A 36 -2.158 14.490 5.252 1.00 0.00 C ATOM 589 CG ARG A 36 -0.895 14.998 4.579 1.00 0.00 C ATOM 590 CD ARG A 36 -1.219 15.658 3.232 1.00 0.00 C ATOM 591 NE ARG A 36 -0.016 15.909 2.453 1.00 0.00 N ATOM 592 CZ ARG A 36 0.106 16.950 1.612 1.00 0.00 C ATOM 593 NH1 ARG A 36 -0.882 17.822 1.467 1.00 0.00 N ATOM 594 NH2 ARG A 36 1.222 17.105 0.915 1.00 0.00 N ATOM 0 H ARG A 36 -4.148 12.561 5.875 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.003 13.793 3.435 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.839 15.326 5.412 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.904 14.093 6.235 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.395 15.716 5.229 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.202 14.171 4.426 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.893 15.016 2.665 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.744 16.598 3.404 1.00 0.00 H new ATOM 0 HE ARG A 36 0.770 15.266 2.550 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.746 17.707 1.997 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.778 18.608 0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.985 16.435 1.018 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.319 17.894 0.276 1.00 0.00 H new ATOM 608 N ALA A 37 -1.115 12.045 3.466 1.00 0.00 N ATOM 609 CA ALA A 37 -0.253 10.883 3.339 1.00 0.00 C ATOM 610 C ALA A 37 0.756 10.856 4.489 1.00 0.00 C ATOM 611 O ALA A 37 1.465 11.830 4.713 1.00 0.00 O ATOM 612 CB ALA A 37 0.465 10.859 2.002 1.00 0.00 C ATOM 0 H ALA A 37 -0.934 12.778 2.780 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.879 9.992 3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.100 9.975 1.946 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.268 10.831 1.196 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.080 11.754 1.903 1.00 0.00 H new ATOM 618 N ALA A 38 0.809 9.748 5.216 1.00 0.00 N ATOM 619 CA ALA A 38 1.692 9.648 6.354 1.00 0.00 C ATOM 620 C ALA A 38 2.767 8.587 6.170 1.00 0.00 C ATOM 621 O ALA A 38 2.632 7.453 6.626 1.00 0.00 O ATOM 622 CB ALA A 38 0.886 9.387 7.617 1.00 0.00 C ATOM 0 H ALA A 38 0.251 8.914 5.034 1.00 0.00 H new ATOM 0 HA ALA A 38 2.211 10.602 6.448 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.560 9.313 8.470 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.186 10.207 7.778 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.333 8.454 7.509 1.00 0.00 H new ATOM 628 N GLY A 39 3.805 8.949 5.446 1.00 0.00 N ATOM 629 CA GLY A 39 5.002 8.151 5.434 1.00 0.00 C ATOM 630 C GLY A 39 5.016 7.063 4.395 1.00 0.00 C ATOM 631 O GLY A 39 5.220 7.329 3.210 1.00 0.00 O ATOM 0 H GLY A 39 3.840 9.786 4.863 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.858 8.805 5.268 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.132 7.699 6.417 1.00 0.00 H new ATOM 635 N LYS A 40 4.795 5.829 4.837 1.00 0.00 N ATOM 636 CA LYS A 40 4.984 4.672 3.967 1.00 0.00 C ATOM 637 C LYS A 40 3.836 4.496 2.991 1.00 0.00 C ATOM 638 O LYS A 40 2.683 4.356 3.383 1.00 0.00 O ATOM 639 CB LYS A 40 5.167 3.410 4.808 1.00 0.00 C ATOM 640 CG LYS A 40 6.431 3.426 5.661 1.00 0.00 C ATOM 641 CD LYS A 40 6.591 2.131 6.427 1.00 0.00 C ATOM 642 CE LYS A 40 6.986 0.969 5.516 1.00 0.00 C ATOM 643 NZ LYS A 40 8.256 1.240 4.796 1.00 0.00 N ATOM 0 H LYS A 40 4.488 5.605 5.783 1.00 0.00 H new ATOM 0 HA LYS A 40 5.883 4.848 3.377 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.301 3.287 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 40 5.195 2.543 4.147 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.301 3.584 5.024 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.391 4.262 6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.349 2.259 7.200 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.656 1.892 6.934 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.091 0.061 6.110 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.190 0.787 4.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.649 0.346 4.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.073 1.882 3.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.937 1.681 5.447 1.00 0.00 H new ATOM 657 N SER A 41 4.195 4.492 1.719 1.00 0.00 N ATOM 658 CA SER A 41 3.230 4.242 0.660 1.00 0.00 C ATOM 659 C SER A 41 3.782 3.176 -0.294 1.00 0.00 C ATOM 660 O SER A 41 4.920 3.280 -0.770 1.00 0.00 O ATOM 661 CB SER A 41 2.928 5.531 -0.090 1.00 0.00 C ATOM 662 OG SER A 41 4.111 6.224 -0.424 1.00 0.00 O ATOM 0 H SER A 41 5.147 4.659 1.393 1.00 0.00 H new ATOM 0 HA SER A 41 2.300 3.877 1.096 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.370 5.303 -0.998 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.292 6.169 0.523 1.00 0.00 H new ATOM 0 HG SER A 41 4.766 5.595 -0.793 1.00 0.00 H new ATOM 668 N GLY A 42 3.002 2.146 -0.551 1.00 0.00 N ATOM 669 CA GLY A 42 3.451 1.096 -1.434 1.00 0.00 C ATOM 670 C GLY A 42 2.526 -0.094 -1.418 1.00 0.00 C ATOM 671 O GLY A 42 1.360 0.024 -1.768 1.00 0.00 O ATOM 0 H GLY A 42 2.067 2.016 -0.166 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.524 1.484 -2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.452 0.780 -1.141 1.00 0.00 H new ATOM 675 N LEU A 43 3.043 -1.230 -0.994 1.00 0.00 N ATOM 676 CA LEU A 43 2.264 -2.455 -0.875 1.00 0.00 C ATOM 677 C LEU A 43 1.473 -2.429 0.429 1.00 0.00 C ATOM 678 O LEU A 43 1.702 -1.581 1.283 1.00 0.00 O ATOM 679 CB LEU A 43 3.162 -3.693 -0.916 1.00 0.00 C ATOM 680 CG LEU A 43 3.981 -3.896 -2.202 1.00 0.00 C ATOM 681 CD1 LEU A 43 3.159 -3.588 -3.435 1.00 0.00 C ATOM 682 CD2 LEU A 43 5.257 -3.069 -2.195 1.00 0.00 C ATOM 0 H LEU A 43 4.020 -1.334 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 43 1.580 -2.510 -1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.853 -3.643 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.538 -4.574 -0.765 1.00 0.00 H new ATOM 0 HG LEU A 43 4.264 -4.948 -2.233 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.768 -3.742 -4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.293 -4.249 -3.469 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.824 -2.552 -3.399 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.807 -3.241 -3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 43 5.005 -2.012 -2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.875 -3.361 -1.346 1.00 0.00 H new ATOM 694 N LYS A 44 0.540 -3.367 0.567 1.00 0.00 N ATOM 695 CA LYS A 44 -0.266 -3.459 1.769 1.00 0.00 C ATOM 696 C LYS A 44 0.602 -3.621 3.014 1.00 0.00 C ATOM 697 O LYS A 44 0.330 -3.013 4.051 1.00 0.00 O ATOM 698 CB LYS A 44 -1.243 -4.637 1.650 1.00 0.00 C ATOM 699 CG LYS A 44 -1.988 -4.966 2.924 1.00 0.00 C ATOM 700 CD LYS A 44 -3.166 -5.906 2.679 1.00 0.00 C ATOM 701 CE LYS A 44 -3.536 -6.664 3.927 1.00 0.00 C ATOM 702 NZ LYS A 44 -2.491 -7.671 4.267 1.00 0.00 N ATOM 0 H LYS A 44 0.328 -4.071 -0.140 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.826 -2.530 1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.968 -4.413 0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.690 -5.520 1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.302 -5.425 3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.350 -4.044 3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.025 -5.332 2.333 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.913 -6.610 1.886 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.660 -5.968 4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.495 -7.163 3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.905 -8.411 4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.125 -8.100 3.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.713 -7.205 4.776 1.00 0.00 H new ATOM 716 N LYS A 45 1.650 -4.419 2.881 1.00 0.00 N ATOM 717 CA LYS A 45 2.551 -4.678 3.991 1.00 0.00 C ATOM 718 C LYS A 45 3.265 -3.396 4.454 1.00 0.00 C ATOM 719 O LYS A 45 3.581 -3.253 5.639 1.00 0.00 O ATOM 720 CB LYS A 45 3.563 -5.781 3.604 1.00 0.00 C ATOM 721 CG LYS A 45 4.362 -5.525 2.340 1.00 0.00 C ATOM 722 CD LYS A 45 5.567 -4.639 2.587 1.00 0.00 C ATOM 723 CE LYS A 45 6.450 -4.537 1.353 1.00 0.00 C ATOM 724 NZ LYS A 45 7.047 -5.844 0.991 1.00 0.00 N ATOM 0 H LYS A 45 1.897 -4.898 2.015 1.00 0.00 H new ATOM 0 HA LYS A 45 1.960 -5.031 4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.260 -5.916 4.431 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.022 -6.720 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.693 -6.476 1.924 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.718 -5.058 1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.233 -3.643 2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.148 -5.038 3.419 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.862 -4.162 0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.244 -3.813 1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.848 -5.693 0.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.382 -6.323 1.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.331 -6.435 0.522 1.00 0.00 H new ATOM 738 N ASP A 46 3.510 -2.457 3.529 1.00 0.00 N ATOM 739 CA ASP A 46 4.166 -1.197 3.862 1.00 0.00 C ATOM 740 C ASP A 46 3.296 -0.364 4.760 1.00 0.00 C ATOM 741 O ASP A 46 3.756 0.244 5.734 1.00 0.00 O ATOM 742 CB ASP A 46 4.509 -0.391 2.605 1.00 0.00 C ATOM 743 CG ASP A 46 5.617 -1.007 1.784 1.00 0.00 C ATOM 744 OD1 ASP A 46 6.756 -1.114 2.284 1.00 0.00 O ATOM 745 OD2 ASP A 46 5.363 -1.363 0.610 1.00 0.00 O ATOM 0 H ASP A 46 3.261 -2.552 2.544 1.00 0.00 H new ATOM 0 HA ASP A 46 5.092 -1.447 4.381 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.616 -0.298 1.986 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.800 0.618 2.897 1.00 0.00 H new ATOM 750 N CYS A 47 2.014 -0.348 4.442 1.00 0.00 N ATOM 751 CA CYS A 47 1.058 0.443 5.181 1.00 0.00 C ATOM 752 C CYS A 47 0.831 -0.138 6.567 1.00 0.00 C ATOM 753 O CYS A 47 0.861 0.580 7.564 1.00 0.00 O ATOM 754 CB CYS A 47 -0.261 0.512 4.415 1.00 0.00 C ATOM 755 SG CYS A 47 -1.499 1.566 5.171 1.00 0.00 S ATOM 0 H CYS A 47 1.613 -0.880 3.670 1.00 0.00 H new ATOM 0 HA CYS A 47 1.458 1.450 5.297 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.063 0.871 3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.666 -0.495 4.321 1.00 0.00 H new ATOM 0 HG CYS A 47 -2.261 2.071 4.247 1.00 0.00 H new ATOM 761 N LEU A 48 0.631 -1.457 6.631 1.00 0.00 N ATOM 762 CA LEU A 48 0.435 -2.163 7.880 1.00 0.00 C ATOM 763 C LEU A 48 1.578 -1.944 8.837 1.00 0.00 C ATOM 764 O LEU A 48 1.380 -1.601 10.014 1.00 0.00 O ATOM 765 CB LEU A 48 0.298 -3.650 7.628 1.00 0.00 C ATOM 766 CG LEU A 48 -1.115 -4.204 7.604 1.00 0.00 C ATOM 767 CD1 LEU A 48 -1.884 -3.715 6.389 1.00 0.00 C ATOM 768 CD2 LEU A 48 -1.032 -5.719 7.643 1.00 0.00 C ATOM 0 H LEU A 48 0.602 -2.060 5.808 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.477 -1.767 8.327 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.771 -3.880 6.673 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.860 -4.180 8.397 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.665 -3.847 8.475 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.891 -4.131 6.404 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.941 -2.627 6.408 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.373 -4.036 5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.038 -6.139 7.627 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.476 -6.075 6.776 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.523 -6.032 8.555 1.00 0.00 H new ATOM 780 N ALA A 49 2.783 -2.191 8.344 1.00 0.00 N ATOM 781 CA ALA A 49 3.993 -2.041 9.130 1.00 0.00 C ATOM 782 C ALA A 49 4.052 -0.681 9.766 1.00 0.00 C ATOM 783 O ALA A 49 4.382 -0.527 10.931 1.00 0.00 O ATOM 784 CB ALA A 49 5.218 -2.267 8.243 1.00 0.00 C ATOM 0 H ALA A 49 2.946 -2.501 7.386 1.00 0.00 H new ATOM 0 HA ALA A 49 3.986 -2.786 9.926 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.124 -2.153 8.838 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.183 -3.273 7.824 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.221 -1.537 7.434 1.00 0.00 H new ATOM 790 N TYR A 50 3.655 0.333 8.992 1.00 0.00 N ATOM 791 CA TYR A 50 3.676 1.706 9.447 1.00 0.00 C ATOM 792 C TYR A 50 2.766 1.914 10.649 1.00 0.00 C ATOM 793 O TYR A 50 3.104 2.636 11.558 1.00 0.00 O ATOM 794 CB TYR A 50 3.284 2.675 8.341 1.00 0.00 C ATOM 795 CG TYR A 50 3.612 4.115 8.639 1.00 0.00 C ATOM 796 CD1 TYR A 50 4.860 4.642 8.314 1.00 0.00 C ATOM 797 CD2 TYR A 50 2.707 4.961 9.250 1.00 0.00 C ATOM 798 CE1 TYR A 50 5.181 5.958 8.586 1.00 0.00 C ATOM 799 CE2 TYR A 50 3.008 6.281 9.528 1.00 0.00 C ATOM 800 CZ TYR A 50 4.252 6.767 9.196 1.00 0.00 C ATOM 801 OH TYR A 50 4.567 8.084 9.459 1.00 0.00 O ATOM 0 H TYR A 50 3.313 0.215 8.038 1.00 0.00 H new ATOM 0 HA TYR A 50 4.704 1.914 9.744 1.00 0.00 H new ATOM 0 HB2 TYR A 50 3.788 2.382 7.420 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.213 2.588 8.159 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.593 4.007 7.839 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.733 4.579 9.519 1.00 0.00 H new ATOM 0 HE1 TYR A 50 6.153 6.348 8.322 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.277 6.922 9.999 1.00 0.00 H new ATOM 0 HH TYR A 50 3.805 8.523 9.892 1.00 0.00 H new ATOM 811 N ILE A 51 1.612 1.243 10.672 1.00 0.00 N ATOM 812 CA ILE A 51 0.683 1.393 11.800 1.00 0.00 C ATOM 813 C ILE A 51 1.254 0.705 13.044 1.00 0.00 C ATOM 814 O ILE A 51 1.035 1.149 14.162 1.00 0.00 O ATOM 815 CB ILE A 51 -0.733 0.844 11.471 1.00 0.00 C ATOM 816 CG1 ILE A 51 -1.561 1.877 10.683 1.00 0.00 C ATOM 817 CG2 ILE A 51 -1.495 0.465 12.735 1.00 0.00 C ATOM 818 CD1 ILE A 51 -0.987 2.261 9.332 1.00 0.00 C ATOM 0 H ILE A 51 1.301 0.603 9.941 1.00 0.00 H new ATOM 0 HA ILE A 51 0.572 2.459 11.998 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.588 -0.048 10.861 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.565 1.479 10.535 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.661 2.778 11.288 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -2.481 0.085 12.466 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -0.944 -0.305 13.275 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.606 1.344 13.370 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.639 2.992 8.854 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.004 2.693 9.467 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.913 1.374 8.703 1.00 0.00 H new ATOM 830 N GLU A 52 1.957 -0.387 12.840 1.00 0.00 N ATOM 831 CA GLU A 52 2.624 -1.063 13.928 1.00 0.00 C ATOM 832 C GLU A 52 3.676 -0.175 14.592 1.00 0.00 C ATOM 833 O GLU A 52 3.802 -0.142 15.811 1.00 0.00 O ATOM 834 CB GLU A 52 3.259 -2.349 13.416 1.00 0.00 C ATOM 835 CG GLU A 52 3.991 -3.147 14.498 1.00 0.00 C ATOM 836 CD GLU A 52 4.590 -4.412 13.952 1.00 0.00 C ATOM 837 OE1 GLU A 52 3.820 -5.378 13.748 1.00 0.00 O ATOM 838 OE2 GLU A 52 5.807 -4.452 13.705 1.00 0.00 O ATOM 0 H GLU A 52 2.081 -0.826 11.928 1.00 0.00 H new ATOM 0 HA GLU A 52 1.879 -1.300 14.687 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.484 -2.976 12.976 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.962 -2.105 12.619 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.778 -2.531 14.934 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.296 -3.392 15.301 1.00 0.00 H new ATOM 845 N GLU A 53 4.439 0.528 13.743 1.00 0.00 N ATOM 846 CA GLU A 53 5.580 1.335 14.193 1.00 0.00 C ATOM 847 C GLU A 53 5.296 2.217 15.425 1.00 0.00 C ATOM 848 O GLU A 53 5.962 2.011 16.443 1.00 0.00 O ATOM 849 CB GLU A 53 6.148 2.168 13.051 1.00 0.00 C ATOM 850 CG GLU A 53 6.602 1.333 11.888 1.00 0.00 C ATOM 851 CD GLU A 53 7.571 0.246 12.286 1.00 0.00 C ATOM 852 OE1 GLU A 53 8.577 0.540 12.950 1.00 0.00 O ATOM 853 OE2 GLU A 53 7.318 -0.938 11.947 1.00 0.00 O ATOM 0 H GLU A 53 4.284 0.553 12.735 1.00 0.00 H new ATOM 0 HA GLU A 53 6.327 0.612 14.519 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.390 2.874 12.711 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.989 2.756 13.420 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.733 0.880 11.411 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.073 1.978 11.146 1.00 0.00 H new ATOM 860 N VAL A 54 4.361 3.172 15.405 1.00 0.00 N ATOM 861 CA VAL A 54 3.577 3.565 14.239 1.00 0.00 C ATOM 862 C VAL A 54 4.092 4.869 13.641 1.00 0.00 C ATOM 863 O VAL A 54 4.051 5.087 12.431 1.00 0.00 O ATOM 864 CB VAL A 54 2.079 3.742 14.621 1.00 0.00 C ATOM 865 CG1 VAL A 54 1.942 4.522 15.923 1.00 0.00 C ATOM 866 CG2 VAL A 54 1.303 4.444 13.515 1.00 0.00 C ATOM 0 H VAL A 54 4.123 3.712 16.237 1.00 0.00 H new ATOM 0 HA VAL A 54 3.676 2.771 13.499 1.00 0.00 H new ATOM 0 HB VAL A 54 1.658 2.746 14.757 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.886 4.634 16.171 1.00 0.00 H new ATOM 0 HG12 VAL A 54 2.448 3.984 16.725 1.00 0.00 H new ATOM 0 HG13 VAL A 54 2.394 5.507 15.806 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.260 4.552 13.814 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.733 5.430 13.338 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.359 3.854 12.600 1.00 0.00 H new