USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 16 HIS : no HD1:sc= -0.949 K(o=0.29,f=-2.3) USER MOD Set 1.2: A 27 CYS SG : rot 63:sc= 0.609 USER MOD Set 1.3: A 28 CYS SG : rot -107:sc= 0.775 USER MOD Set 1.4: A 30 GLN : amide:sc= 0.189 K(o=0.29,f=-0.32) USER MOD Set 1.5: A 38 CYS SG : rot -71:sc= -0.336 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.00723 X(o=-0.0072,f=0) USER MOD Single : A 31 SER OG : rot -58:sc= 0.0672 USER MOD Single : A 32 CYS SG : rot 31:sc= 0.213 USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= 0.141 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 133:sc= 0.599 USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.720 1.276 -2.282 1.00 0.00 N ATOM 188 CA TYR A 15 -0.746 2.330 -2.538 1.00 0.00 C ATOM 189 C TYR A 15 -1.050 3.045 -3.851 1.00 0.00 C ATOM 190 O TYR A 15 -1.965 2.663 -4.582 1.00 0.00 O ATOM 191 CB TYR A 15 0.668 1.748 -2.576 1.00 0.00 C ATOM 192 CG TYR A 15 0.837 0.633 -3.583 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.831 0.895 -4.947 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.000 -0.684 -3.169 1.00 0.00 C ATOM 195 CE1 TYR A 15 0.986 -0.121 -5.870 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.155 -1.706 -4.086 1.00 0.00 C ATOM 197 CZ TYR A 15 1.147 -1.419 -5.434 1.00 0.00 C ATOM 198 OH TYR A 15 1.299 -2.436 -6.351 1.00 0.00 O ATOM 0 HA TYR A 15 -0.811 3.055 -1.727 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.374 2.546 -2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.924 1.373 -1.585 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.703 1.910 -5.292 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.006 -0.912 -2.113 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.981 0.100 -6.927 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.282 -2.724 -3.748 1.00 0.00 H new ATOM 0 HH TYR A 15 1.402 -3.289 -5.879 1.00 0.00 H new ATOM 208 N HIS A 16 -0.274 4.083 -4.145 1.00 0.00 N ATOM 209 CA HIS A 16 -0.458 4.853 -5.371 1.00 0.00 C ATOM 210 C HIS A 16 0.675 4.583 -6.356 1.00 0.00 C ATOM 211 O HIS A 16 1.823 4.960 -6.116 1.00 0.00 O ATOM 212 CB HIS A 16 -0.531 6.346 -5.055 1.00 0.00 C ATOM 213 CG HIS A 16 -1.868 6.787 -4.545 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.015 6.748 -5.311 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.239 7.276 -3.339 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.032 7.195 -4.597 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.589 7.522 -3.397 1.00 0.00 N ATOM 0 H HIS A 16 0.488 4.411 -3.552 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.396 4.541 -5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.230 6.589 -4.313 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.291 6.911 -5.955 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.594 7.442 -2.489 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.054 7.279 -4.937 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.157 7.896 -2.637 1.00 0.00 H new ATOM 225 N SER A 17 0.346 3.927 -7.465 1.00 0.00 N ATOM 226 CA SER A 17 1.337 3.603 -8.484 1.00 0.00 C ATOM 227 C SER A 17 1.583 4.797 -9.402 1.00 0.00 C ATOM 228 O SER A 17 1.718 4.643 -10.616 1.00 0.00 O ATOM 229 CB SER A 17 0.879 2.398 -9.307 1.00 0.00 C ATOM 230 OG SER A 17 1.987 1.698 -9.847 1.00 0.00 O ATOM 0 H SER A 17 -0.599 3.610 -7.680 1.00 0.00 H new ATOM 0 HA SER A 17 2.272 3.355 -7.981 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.292 1.727 -8.680 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.227 2.732 -10.114 1.00 0.00 H new ATOM 0 HG SER A 17 1.668 0.931 -10.367 1.00 0.00 H new ATOM 236 N GLY A 18 1.638 5.988 -8.813 1.00 0.00 N ATOM 237 CA GLY A 18 1.866 7.191 -9.592 1.00 0.00 C ATOM 238 C GLY A 18 2.231 8.381 -8.727 1.00 0.00 C ATOM 239 O GLY A 18 2.133 8.320 -7.501 1.00 0.00 O ATOM 0 H GLY A 18 1.529 6.141 -7.810 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.665 7.009 -10.310 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.969 7.424 -10.166 1.00 0.00 H new ATOM 243 N PHE A 19 2.654 9.467 -9.365 1.00 0.00 N ATOM 244 CA PHE A 19 3.037 10.676 -8.646 1.00 0.00 C ATOM 245 C PHE A 19 1.895 11.689 -8.636 1.00 0.00 C ATOM 246 O PHE A 19 0.863 11.482 -9.274 1.00 0.00 O ATOM 247 CB PHE A 19 4.281 11.300 -9.282 1.00 0.00 C ATOM 248 CG PHE A 19 5.491 10.411 -9.232 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.636 9.366 -10.129 1.00 0.00 C ATOM 250 CD2 PHE A 19 6.482 10.621 -8.286 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.747 8.546 -10.086 1.00 0.00 C ATOM 252 CE2 PHE A 19 7.596 9.804 -8.239 1.00 0.00 C ATOM 253 CZ PHE A 19 7.728 8.765 -9.139 1.00 0.00 C ATOM 0 H PHE A 19 2.740 9.535 -10.379 1.00 0.00 H new ATOM 0 HA PHE A 19 3.263 10.400 -7.616 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.063 11.546 -10.321 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.508 12.237 -8.774 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.871 9.190 -10.871 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.383 11.431 -7.579 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.848 7.735 -10.792 1.00 0.00 H new ATOM 0 HE2 PHE A 19 8.363 9.978 -7.499 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.597 8.125 -9.102 1.00 0.00 H new ATOM 263 N PHE A 20 2.089 12.782 -7.905 1.00 0.00 N ATOM 264 CA PHE A 20 1.075 13.826 -7.810 1.00 0.00 C ATOM 265 C PHE A 20 1.541 15.102 -8.505 1.00 0.00 C ATOM 266 O PHE A 20 2.336 15.865 -7.958 1.00 0.00 O ATOM 267 CB PHE A 20 0.752 14.120 -6.344 1.00 0.00 C ATOM 268 CG PHE A 20 -0.429 15.028 -6.161 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.262 16.404 -6.120 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.707 14.509 -6.029 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.348 17.242 -5.950 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.797 15.342 -5.860 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.616 16.711 -5.822 1.00 0.00 C ATOM 0 H PHE A 20 2.938 12.968 -7.371 1.00 0.00 H new ATOM 0 HA PHE A 20 0.174 13.469 -8.309 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.561 13.180 -5.827 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.624 14.572 -5.872 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.727 16.825 -6.222 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.853 13.439 -6.059 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.205 18.312 -5.917 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.787 14.924 -5.758 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.465 17.365 -5.692 1.00 0.00 H new ATOM 283 N VAL A 21 1.040 15.325 -9.716 1.00 0.00 N ATOM 284 CA VAL A 21 1.405 16.508 -10.487 1.00 0.00 C ATOM 285 C VAL A 21 0.165 17.229 -11.005 1.00 0.00 C ATOM 286 O VAL A 21 -0.859 16.605 -11.282 1.00 0.00 O ATOM 287 CB VAL A 21 2.309 16.145 -11.679 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.654 17.387 -12.486 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.571 15.446 -11.196 1.00 0.00 C ATOM 0 H VAL A 21 0.381 14.703 -10.184 1.00 0.00 H new ATOM 0 HA VAL A 21 1.952 17.168 -9.814 1.00 0.00 H new ATOM 0 HB VAL A 21 1.766 15.459 -12.329 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.294 17.110 -13.324 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.738 17.842 -12.863 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.178 18.100 -11.850 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.199 15.196 -12.051 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.119 16.107 -10.525 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.301 14.533 -10.666 1.00 0.00 H new ATOM 299 N ASP A 22 0.266 18.548 -11.134 1.00 0.00 N ATOM 300 CA ASP A 22 -0.848 19.355 -11.621 1.00 0.00 C ATOM 301 C ASP A 22 -2.040 19.264 -10.674 1.00 0.00 C ATOM 302 O ASP A 22 -3.185 19.157 -11.111 1.00 0.00 O ATOM 303 CB ASP A 22 -1.258 18.902 -13.024 1.00 0.00 C ATOM 304 CG ASP A 22 -1.843 20.032 -13.849 1.00 0.00 C ATOM 305 OD1 ASP A 22 -2.333 21.013 -13.249 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.812 19.936 -15.093 1.00 0.00 O ATOM 0 H ASP A 22 1.106 19.080 -10.909 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.521 20.394 -11.664 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.389 18.492 -13.539 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.990 18.098 -12.944 1.00 0.00 H new ATOM 311 N GLY A 23 -1.761 19.306 -9.375 1.00 0.00 N ATOM 312 CA GLY A 23 -2.822 19.226 -8.386 1.00 0.00 C ATOM 313 C GLY A 23 -3.704 18.010 -8.580 1.00 0.00 C ATOM 314 O GLY A 23 -4.921 18.081 -8.404 1.00 0.00 O ATOM 0 H GLY A 23 -0.821 19.394 -8.989 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.383 19.197 -7.389 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.433 20.127 -8.440 1.00 0.00 H new ATOM 318 N LYS A 24 -3.092 16.888 -8.946 1.00 0.00 N ATOM 319 CA LYS A 24 -3.829 15.650 -9.165 1.00 0.00 C ATOM 320 C LYS A 24 -2.876 14.489 -9.430 1.00 0.00 C ATOM 321 O LYS A 24 -1.811 14.669 -10.021 1.00 0.00 O ATOM 322 CB LYS A 24 -4.796 15.808 -10.340 1.00 0.00 C ATOM 323 CG LYS A 24 -4.105 16.103 -11.660 1.00 0.00 C ATOM 324 CD LYS A 24 -4.929 15.618 -12.841 1.00 0.00 C ATOM 325 CE LYS A 24 -5.924 16.674 -13.300 1.00 0.00 C ATOM 326 NZ LYS A 24 -6.302 16.496 -14.729 1.00 0.00 N ATOM 0 H LYS A 24 -2.086 16.812 -9.097 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.398 15.431 -8.261 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.382 14.895 -10.442 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.496 16.613 -10.118 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.934 17.176 -11.750 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.127 15.622 -11.675 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.266 15.359 -13.666 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.464 14.709 -12.564 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.818 16.625 -12.679 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.493 17.665 -13.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.981 17.235 -15.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.452 16.568 -15.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.737 15.560 -14.859 1.00 0.00 H new ATOM 340 N PHE A 25 -3.265 13.296 -8.991 1.00 0.00 N ATOM 341 CA PHE A 25 -2.445 12.107 -9.181 1.00 0.00 C ATOM 342 C PHE A 25 -2.423 11.690 -10.650 1.00 0.00 C ATOM 343 O PHE A 25 -3.235 12.155 -11.451 1.00 0.00 O ATOM 344 CB PHE A 25 -2.971 10.955 -8.321 1.00 0.00 C ATOM 345 CG PHE A 25 -2.686 11.123 -6.856 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.426 10.855 -6.347 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.680 11.548 -5.988 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.161 11.009 -4.999 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.420 11.704 -4.639 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.159 11.432 -4.144 1.00 0.00 C ATOM 0 H PHE A 25 -4.144 13.128 -8.501 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.427 12.346 -8.873 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.048 10.866 -8.466 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.525 10.022 -8.665 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.642 10.522 -7.011 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.668 11.759 -6.370 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.174 10.799 -4.615 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.202 12.038 -3.973 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.954 11.550 -3.090 1.00 0.00 H new ATOM 360 N LEU A 26 -1.487 10.813 -10.995 1.00 0.00 N ATOM 361 CA LEU A 26 -1.358 10.333 -12.367 1.00 0.00 C ATOM 362 C LEU A 26 -1.830 8.888 -12.486 1.00 0.00 C ATOM 363 O LEU A 26 -2.390 8.488 -13.507 1.00 0.00 O ATOM 364 CB LEU A 26 0.095 10.447 -12.833 1.00 0.00 C ATOM 365 CG LEU A 26 0.570 11.850 -13.212 1.00 0.00 C ATOM 366 CD1 LEU A 26 -0.151 12.338 -14.459 1.00 0.00 C ATOM 367 CD2 LEU A 26 0.356 12.816 -12.056 1.00 0.00 C ATOM 0 H LEU A 26 -0.807 10.420 -10.345 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.988 10.954 -13.004 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.741 10.068 -12.041 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.232 9.794 -13.695 1.00 0.00 H new ATOM 0 HG LEU A 26 1.637 11.806 -13.428 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.200 13.338 -14.714 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.054 11.659 -15.287 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.224 12.367 -14.271 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.700 13.810 -12.344 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.705 12.857 -11.807 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.919 12.475 -11.188 1.00 0.00 H new ATOM 379 N CYS A 27 -1.603 8.109 -11.433 1.00 0.00 N ATOM 380 CA CYS A 27 -2.006 6.708 -11.418 1.00 0.00 C ATOM 381 C CYS A 27 -3.527 6.579 -11.414 1.00 0.00 C ATOM 382 O CYS A 27 -4.099 5.812 -12.189 1.00 0.00 O ATOM 383 CB CYS A 27 -1.421 6.000 -10.195 1.00 0.00 C ATOM 384 SG CYS A 27 -1.523 6.969 -8.656 1.00 0.00 S ATOM 0 H CYS A 27 -1.142 8.425 -10.579 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.621 6.236 -12.322 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.943 5.054 -10.052 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.376 5.760 -10.392 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.771 7.184 -8.361 1.00 0.00 H new ATOM 389 N CYS A 28 -4.176 7.336 -10.536 1.00 0.00 N ATOM 390 CA CYS A 28 -5.630 7.309 -10.429 1.00 0.00 C ATOM 391 C CYS A 28 -6.235 8.629 -10.898 1.00 0.00 C ATOM 392 O CYS A 28 -7.289 8.648 -11.533 1.00 0.00 O ATOM 393 CB CYS A 28 -6.052 7.027 -8.985 1.00 0.00 C ATOM 394 SG CYS A 28 -5.004 7.836 -7.733 1.00 0.00 S ATOM 0 H CYS A 28 -3.718 7.976 -9.888 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.001 6.510 -11.071 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.082 7.355 -8.848 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.035 5.950 -8.817 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.257 6.945 -7.151 1.00 0.00 H new ATOM 399 N GLN A 29 -5.560 9.729 -10.582 1.00 0.00 N ATOM 400 CA GLN A 29 -6.032 11.052 -10.970 1.00 0.00 C ATOM 401 C GLN A 29 -7.319 11.409 -10.236 1.00 0.00 C ATOM 402 O GLN A 29 -8.273 11.902 -10.838 1.00 0.00 O ATOM 403 CB GLN A 29 -6.260 11.112 -12.482 1.00 0.00 C ATOM 404 CG GLN A 29 -5.113 10.530 -13.293 1.00 0.00 C ATOM 405 CD GLN A 29 -4.965 11.191 -14.649 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.730 10.915 -15.575 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.977 12.070 -14.776 1.00 0.00 N ATOM 0 H GLN A 29 -4.685 9.730 -10.058 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.266 11.777 -10.695 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.176 10.573 -12.725 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.413 12.150 -12.777 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.184 10.643 -12.734 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.275 9.461 -13.430 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.367 12.269 -13.983 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.829 12.546 -15.666 1.00 0.00 H new ATOM 416 N GLN A 30 -7.339 11.158 -8.931 1.00 0.00 N ATOM 417 CA GLN A 30 -8.512 11.452 -8.114 1.00 0.00 C ATOM 418 C GLN A 30 -8.547 12.926 -7.724 1.00 0.00 C ATOM 419 O GLN A 30 -7.630 13.684 -8.040 1.00 0.00 O ATOM 420 CB GLN A 30 -8.516 10.580 -6.858 1.00 0.00 C ATOM 421 CG GLN A 30 -9.036 9.171 -7.098 1.00 0.00 C ATOM 422 CD GLN A 30 -9.011 8.318 -5.844 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.989 8.263 -5.098 1.00 0.00 O ATOM 424 NE2 GLN A 30 -7.890 7.648 -5.606 1.00 0.00 N ATOM 0 H GLN A 30 -6.557 10.752 -8.417 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.401 11.230 -8.705 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.502 10.522 -6.463 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.129 11.060 -6.095 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -10.057 9.224 -7.476 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.434 8.692 -7.871 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.104 7.723 -6.252 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.815 7.058 -4.777 1.00 0.00 H new ATOM 433 N SER A 31 -9.611 13.325 -7.034 1.00 0.00 N ATOM 434 CA SER A 31 -9.767 14.709 -6.604 1.00 0.00 C ATOM 435 C SER A 31 -9.623 14.828 -5.091 1.00 0.00 C ATOM 436 O SER A 31 -10.412 15.503 -4.430 1.00 0.00 O ATOM 437 CB SER A 31 -11.130 15.251 -7.042 1.00 0.00 C ATOM 438 OG SER A 31 -11.162 16.666 -6.979 1.00 0.00 O ATOM 0 H SER A 31 -10.377 12.709 -6.761 1.00 0.00 H new ATOM 0 HA SER A 31 -8.980 15.300 -7.074 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.344 14.925 -8.060 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.911 14.838 -6.404 1.00 0.00 H new ATOM 0 HG SER A 31 -10.953 16.958 -6.067 1.00 0.00 H new ATOM 444 N CYS A 32 -8.606 14.168 -4.547 1.00 0.00 N ATOM 445 CA CYS A 32 -8.354 14.196 -3.111 1.00 0.00 C ATOM 446 C CYS A 32 -6.872 13.991 -2.814 1.00 0.00 C ATOM 447 O CYS A 32 -6.254 13.045 -3.303 1.00 0.00 O ATOM 448 CB CYS A 32 -9.181 13.119 -2.406 1.00 0.00 C ATOM 449 SG CYS A 32 -10.829 13.680 -1.867 1.00 0.00 S ATOM 0 H CYS A 32 -7.942 13.606 -5.080 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.649 15.176 -2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.300 12.269 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.628 12.762 -1.537 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.270 14.585 -2.689 1.00 0.00 H new ATOM 454 N LYS A 33 -6.306 14.883 -2.008 1.00 0.00 N ATOM 455 CA LYS A 33 -4.897 14.802 -1.643 1.00 0.00 C ATOM 456 C LYS A 33 -4.635 13.590 -0.755 1.00 0.00 C ATOM 457 O LYS A 33 -3.709 12.817 -0.999 1.00 0.00 O ATOM 458 CB LYS A 33 -4.460 16.080 -0.924 1.00 0.00 C ATOM 459 CG LYS A 33 -3.950 17.160 -1.861 1.00 0.00 C ATOM 460 CD LYS A 33 -2.451 17.042 -2.085 1.00 0.00 C ATOM 461 CE LYS A 33 -1.918 18.201 -2.913 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.429 18.241 -2.918 1.00 0.00 N ATOM 0 H LYS A 33 -6.803 15.672 -1.594 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.316 14.692 -2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.302 16.473 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.677 15.834 -0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.468 17.088 -2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.181 18.141 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.939 17.015 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.230 16.101 -2.590 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.282 18.114 -3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.305 19.139 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.107 19.208 -2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.062 17.592 -2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.077 17.950 -3.852 1.00 0.00 H new ATOM 476 N ALA A 34 -5.458 13.429 0.276 1.00 0.00 N ATOM 477 CA ALA A 34 -5.317 12.309 1.199 1.00 0.00 C ATOM 478 C ALA A 34 -6.146 11.114 0.742 1.00 0.00 C ATOM 479 O ALA A 34 -6.741 10.410 1.559 1.00 0.00 O ATOM 480 CB ALA A 34 -5.722 12.729 2.605 1.00 0.00 C ATOM 0 H ALA A 34 -6.229 14.060 0.493 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.269 12.008 1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.612 11.883 3.283 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.084 13.547 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.761 13.058 2.601 1.00 0.00 H new ATOM 486 N ALA A 35 -6.182 10.891 -0.567 1.00 0.00 N ATOM 487 CA ALA A 35 -6.938 9.779 -1.131 1.00 0.00 C ATOM 488 C ALA A 35 -6.229 8.453 -0.886 1.00 0.00 C ATOM 489 O ALA A 35 -5.003 8.380 -0.814 1.00 0.00 O ATOM 490 CB ALA A 35 -7.159 9.993 -2.621 1.00 0.00 C ATOM 0 H ALA A 35 -5.697 11.465 -1.257 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.907 9.741 -0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.725 9.155 -3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.716 10.917 -2.777 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.195 10.060 -3.126 1.00 0.00 H new ATOM 496 N PRO A 36 -7.018 7.375 -0.752 1.00 0.00 N ATOM 497 CA PRO A 36 -6.486 6.030 -0.511 1.00 0.00 C ATOM 498 C PRO A 36 -5.758 5.468 -1.729 1.00 0.00 C ATOM 499 O PRO A 36 -5.797 6.052 -2.811 1.00 0.00 O ATOM 500 CB PRO A 36 -7.737 5.203 -0.209 1.00 0.00 C ATOM 501 CG PRO A 36 -8.846 5.928 -0.892 1.00 0.00 C ATOM 502 CD PRO A 36 -8.488 7.387 -0.826 1.00 0.00 C ATOM 0 HA PRO A 36 -5.748 6.021 0.291 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.639 4.185 -0.586 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.914 5.130 0.864 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.950 5.598 -1.926 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.799 5.737 -0.399 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.842 7.928 -1.704 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.930 7.870 0.045 1.00 0.00 H new ATOM 510 N GLY A 37 -5.095 4.331 -1.543 1.00 0.00 N ATOM 511 CA GLY A 37 -4.368 3.710 -2.634 1.00 0.00 C ATOM 512 C GLY A 37 -5.291 3.115 -3.681 1.00 0.00 C ATOM 513 O GLY A 37 -5.895 2.065 -3.462 1.00 0.00 O ATOM 0 H GLY A 37 -5.048 3.829 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.721 4.451 -3.103 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.721 2.927 -2.237 1.00 0.00 H new ATOM 517 N CYS A 38 -5.400 3.788 -4.821 1.00 0.00 N ATOM 518 CA CYS A 38 -6.257 3.323 -5.905 1.00 0.00 C ATOM 519 C CYS A 38 -6.001 1.848 -6.206 1.00 0.00 C ATOM 520 O CYS A 38 -6.924 1.099 -6.526 1.00 0.00 O ATOM 521 CB CYS A 38 -6.021 4.159 -7.165 1.00 0.00 C ATOM 522 SG CYS A 38 -4.268 4.318 -7.636 1.00 0.00 S ATOM 0 H CYS A 38 -4.905 4.658 -5.018 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.294 3.438 -5.589 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.569 3.710 -7.993 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.436 5.155 -7.010 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.657 5.086 -6.783 1.00 0.00 H new ATOM 527 N THR A 39 -4.740 1.439 -6.100 1.00 0.00 N ATOM 528 CA THR A 39 -4.361 0.057 -6.361 1.00 0.00 C ATOM 529 C THR A 39 -4.250 -0.737 -5.064 1.00 0.00 C ATOM 530 O THR A 39 -3.993 -0.174 -4.000 1.00 0.00 O ATOM 531 CB THR A 39 -3.022 -0.026 -7.118 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.049 0.809 -6.483 1.00 0.00 O ATOM 533 CG2 THR A 39 -3.193 0.398 -8.569 1.00 0.00 C ATOM 0 H THR A 39 -3.964 2.046 -5.835 1.00 0.00 H new ATOM 0 HA THR A 39 -5.147 -0.374 -6.981 1.00 0.00 H new ATOM 0 HB THR A 39 -2.681 -1.061 -7.097 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.213 0.310 -6.370 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.234 0.331 -9.083 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.913 -0.258 -9.057 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.554 1.426 -8.608 1.00 0.00 H new