USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 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 : +bothHN:sc= 0.334 K(o=-2.2,f=-4.8) USER MOD Set 1.2: A 27 CYS SG : rot 65:sc= 0.548 USER MOD Set 1.3: A 28 CYS SG : rot 140:sc= -0.286 USER MOD Set 1.4: A 30 GLN :FLIP amide:sc= -2.75! C(o=-3.6!,f=-2.2!) USER MOD Set 1.5: A 38 CYS SG : rot -142:sc=-0.00181 USER MOD Set 1.6: A 39 THR OG1 : rot 150:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -50:sc= 0.7 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0411) USER MOD Single : A 29 GLN : amide:sc= -0.425 K(o=-0.42,f=-2.4!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 150:sc= -0.457 (180deg=-1.79!) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -0.878 1.784 -1.553 1.00 0.00 N ATOM 188 CA TYR A 15 -0.073 2.896 -2.045 1.00 0.00 C ATOM 189 C TYR A 15 -0.511 3.307 -3.448 1.00 0.00 C ATOM 190 O TYR A 15 -1.129 2.526 -4.171 1.00 0.00 O ATOM 191 CB TYR A 15 1.409 2.516 -2.051 1.00 0.00 C ATOM 192 CG TYR A 15 1.731 1.349 -2.957 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.689 1.484 -4.339 1.00 0.00 C ATOM 194 CD2 TYR A 15 2.076 0.110 -2.431 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.982 0.421 -5.170 1.00 0.00 C ATOM 196 CE2 TYR A 15 2.372 -0.959 -3.254 1.00 0.00 C ATOM 197 CZ TYR A 15 2.323 -0.798 -4.623 1.00 0.00 C ATOM 198 OH TYR A 15 2.616 -1.861 -5.447 1.00 0.00 O ATOM 0 HA TYR A 15 -0.221 3.743 -1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.996 3.380 -2.363 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.717 2.272 -1.034 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.422 2.437 -4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.113 -0.019 -1.359 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.944 0.544 -6.242 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.640 -1.915 -2.828 1.00 0.00 H new ATOM 0 HH TYR A 15 2.837 -2.645 -4.903 1.00 0.00 H new ATOM 208 N HIS A 16 -0.183 4.538 -3.826 1.00 0.00 N ATOM 209 CA HIS A 16 -0.540 5.054 -5.142 1.00 0.00 C ATOM 210 C HIS A 16 0.562 4.765 -6.156 1.00 0.00 C ATOM 211 O HIS A 16 1.721 5.120 -5.945 1.00 0.00 O ATOM 212 CB HIS A 16 -0.801 6.559 -5.069 1.00 0.00 C ATOM 213 CG HIS A 16 -2.138 6.909 -4.493 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.301 6.907 -5.234 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.494 7.271 -3.239 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.314 7.256 -4.462 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.851 7.481 -3.245 1.00 0.00 N ATOM 0 H HIS A 16 0.329 5.197 -3.240 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.450 4.551 -5.468 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.022 7.025 -4.466 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.725 6.981 -6.071 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.368 6.672 -6.224 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.834 7.375 -2.391 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.345 7.343 -4.772 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.411 7.765 -2.441 1.00 0.00 H new ATOM 225 N SER A 17 0.192 4.117 -7.256 1.00 0.00 N ATOM 226 CA SER A 17 1.150 3.775 -8.302 1.00 0.00 C ATOM 227 C SER A 17 1.388 4.963 -9.229 1.00 0.00 C ATOM 228 O SER A 17 1.476 4.807 -10.446 1.00 0.00 O ATOM 229 CB SER A 17 0.650 2.576 -9.108 1.00 0.00 C ATOM 230 OG SER A 17 1.610 2.173 -10.070 1.00 0.00 O ATOM 0 H SER A 17 -0.764 3.818 -7.446 1.00 0.00 H new ATOM 0 HA SER A 17 2.095 3.514 -7.825 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.434 1.746 -8.435 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.284 2.833 -9.607 1.00 0.00 H new ATOM 0 HG SER A 17 1.900 2.952 -10.589 1.00 0.00 H new ATOM 236 N GLY A 18 1.491 6.152 -8.643 1.00 0.00 N ATOM 237 CA GLY A 18 1.718 7.351 -9.430 1.00 0.00 C ATOM 238 C GLY A 18 2.181 8.521 -8.586 1.00 0.00 C ATOM 239 O GLY A 18 2.384 8.383 -7.379 1.00 0.00 O ATOM 0 H GLY A 18 1.421 6.307 -7.637 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.464 7.142 -10.197 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.797 7.622 -9.947 1.00 0.00 H new ATOM 243 N PHE A 19 2.352 9.676 -9.221 1.00 0.00 N ATOM 244 CA PHE A 19 2.796 10.874 -8.520 1.00 0.00 C ATOM 245 C PHE A 19 1.746 11.978 -8.609 1.00 0.00 C ATOM 246 O PHE A 19 0.855 11.935 -9.457 1.00 0.00 O ATOM 247 CB PHE A 19 4.122 11.369 -9.102 1.00 0.00 C ATOM 248 CG PHE A 19 5.201 10.323 -9.109 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.950 10.074 -7.971 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.465 9.588 -10.254 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.943 9.113 -7.975 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.457 8.626 -10.264 1.00 0.00 C ATOM 253 CZ PHE A 19 7.196 8.387 -9.122 1.00 0.00 C ATOM 0 H PHE A 19 2.190 9.807 -10.219 1.00 0.00 H new ATOM 0 HA PHE A 19 2.940 10.617 -7.470 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.955 11.715 -10.122 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.464 12.229 -8.526 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.756 10.637 -7.070 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.889 9.769 -11.149 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.521 8.930 -7.081 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.654 8.062 -11.164 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.970 7.634 -9.126 1.00 0.00 H new ATOM 263 N PHE A 20 1.858 12.965 -7.727 1.00 0.00 N ATOM 264 CA PHE A 20 0.918 14.080 -7.704 1.00 0.00 C ATOM 265 C PHE A 20 1.417 15.230 -8.572 1.00 0.00 C ATOM 266 O PHE A 20 2.238 16.040 -8.140 1.00 0.00 O ATOM 267 CB PHE A 20 0.704 14.565 -6.269 1.00 0.00 C ATOM 268 CG PHE A 20 -0.531 15.402 -6.096 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.790 14.838 -6.225 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.434 16.753 -5.805 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.928 15.606 -6.067 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.569 17.526 -5.645 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.817 16.951 -5.778 1.00 0.00 C ATOM 0 H PHE A 20 2.590 13.016 -7.019 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.032 13.730 -8.107 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.643 13.701 -5.607 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.573 15.145 -5.957 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.883 13.786 -6.452 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.540 17.208 -5.702 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.903 15.154 -6.170 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.479 18.578 -5.416 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.705 17.553 -5.656 1.00 0.00 H new ATOM 283 N VAL A 21 0.917 15.297 -9.802 1.00 0.00 N ATOM 284 CA VAL A 21 1.311 16.348 -10.732 1.00 0.00 C ATOM 285 C VAL A 21 0.105 17.168 -11.178 1.00 0.00 C ATOM 286 O VAL A 21 -0.994 16.638 -11.340 1.00 0.00 O ATOM 287 CB VAL A 21 2.008 15.764 -11.976 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.415 16.876 -12.930 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.215 14.932 -11.567 1.00 0.00 C ATOM 0 H VAL A 21 0.238 14.635 -10.177 1.00 0.00 H new ATOM 0 HA VAL A 21 2.010 16.994 -10.201 1.00 0.00 H new ATOM 0 HB VAL A 21 1.305 15.112 -12.495 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.906 16.445 -13.803 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.529 17.426 -13.247 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.103 17.555 -12.425 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.696 14.527 -12.457 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.923 15.560 -11.026 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.892 14.113 -10.925 1.00 0.00 H new ATOM 299 N ASP A 22 0.318 18.465 -11.375 1.00 0.00 N ATOM 300 CA ASP A 22 -0.751 19.358 -11.803 1.00 0.00 C ATOM 301 C ASP A 22 -1.894 19.361 -10.793 1.00 0.00 C ATOM 302 O ASP A 22 -3.064 19.282 -11.165 1.00 0.00 O ATOM 303 CB ASP A 22 -1.271 18.944 -13.181 1.00 0.00 C ATOM 304 CG ASP A 22 -0.386 19.441 -14.307 1.00 0.00 C ATOM 305 OD1 ASP A 22 -0.511 20.626 -14.681 1.00 0.00 O ATOM 306 OD2 ASP A 22 0.430 18.644 -14.815 1.00 0.00 O ATOM 0 H ASP A 22 1.221 18.920 -11.245 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.344 20.367 -11.866 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.339 17.857 -13.229 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.280 19.333 -13.317 1.00 0.00 H new ATOM 311 N GLY A 23 -1.547 19.453 -9.513 1.00 0.00 N ATOM 312 CA GLY A 23 -2.556 19.464 -8.470 1.00 0.00 C ATOM 313 C GLY A 23 -3.502 18.283 -8.567 1.00 0.00 C ATOM 314 O GLY A 23 -4.699 18.415 -8.314 1.00 0.00 O ATOM 0 H GLY A 23 -0.585 19.520 -9.180 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.067 19.455 -7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.128 20.390 -8.532 1.00 0.00 H new ATOM 318 N LYS A 24 -2.964 17.125 -8.934 1.00 0.00 N ATOM 319 CA LYS A 24 -3.768 15.916 -9.064 1.00 0.00 C ATOM 320 C LYS A 24 -2.879 14.687 -9.226 1.00 0.00 C ATOM 321 O LYS A 24 -1.673 14.805 -9.446 1.00 0.00 O ATOM 322 CB LYS A 24 -4.715 16.034 -10.261 1.00 0.00 C ATOM 323 CG LYS A 24 -6.014 16.754 -9.939 1.00 0.00 C ATOM 324 CD LYS A 24 -7.153 16.266 -10.818 1.00 0.00 C ATOM 325 CE LYS A 24 -7.239 17.060 -12.112 1.00 0.00 C ATOM 326 NZ LYS A 24 -7.827 18.410 -11.896 1.00 0.00 N ATOM 0 H LYS A 24 -1.974 16.998 -9.147 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.356 15.801 -8.153 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.206 16.563 -11.066 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.945 15.035 -10.632 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.269 16.596 -8.891 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.880 17.827 -10.077 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.010 15.210 -11.047 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.094 16.350 -10.275 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.243 17.162 -12.542 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.843 16.512 -12.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.025 18.853 -12.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.712 18.321 -11.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.155 19.000 -11.365 1.00 0.00 H new ATOM 340 N PHE A 25 -3.482 13.507 -9.118 1.00 0.00 N ATOM 341 CA PHE A 25 -2.744 12.257 -9.253 1.00 0.00 C ATOM 342 C PHE A 25 -2.662 11.830 -10.716 1.00 0.00 C ATOM 343 O PHE A 25 -3.298 12.426 -11.587 1.00 0.00 O ATOM 344 CB PHE A 25 -3.411 11.156 -8.426 1.00 0.00 C ATOM 345 CG PHE A 25 -3.062 11.209 -6.966 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.744 11.108 -6.551 1.00 0.00 C ATOM 347 CD2 PHE A 25 -4.053 11.360 -6.009 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.420 11.157 -5.208 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.735 11.410 -4.664 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.416 11.307 -4.263 1.00 0.00 C ATOM 0 H PHE A 25 -4.479 13.391 -8.937 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.732 12.419 -8.882 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.493 11.235 -8.536 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.120 10.185 -8.826 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.961 10.990 -7.285 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.085 11.440 -6.317 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.389 11.078 -4.898 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.516 11.529 -3.928 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.165 11.344 -3.213 1.00 0.00 H new ATOM 360 N LEU A 26 -1.874 10.793 -10.980 1.00 0.00 N ATOM 361 CA LEU A 26 -1.706 10.285 -12.336 1.00 0.00 C ATOM 362 C LEU A 26 -2.060 8.803 -12.411 1.00 0.00 C ATOM 363 O LEU A 26 -2.259 8.254 -13.495 1.00 0.00 O ATOM 364 CB LEU A 26 -0.267 10.501 -12.809 1.00 0.00 C ATOM 365 CG LEU A 26 0.290 11.915 -12.638 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.710 11.998 -13.176 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.606 12.929 -13.332 1.00 0.00 C ATOM 0 H LEU A 26 -1.341 10.288 -10.272 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.383 10.835 -12.989 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.380 9.809 -12.269 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.208 10.234 -13.864 1.00 0.00 H new ATOM 0 HG LEU A 26 0.313 12.150 -11.574 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.090 13.011 -13.046 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.346 11.299 -12.633 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.713 11.743 -14.236 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.194 13.929 -13.200 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.662 12.697 -14.396 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.605 12.888 -12.899 1.00 0.00 H new ATOM 379 N CYS A 27 -2.140 8.160 -11.251 1.00 0.00 N ATOM 380 CA CYS A 27 -2.472 6.742 -11.183 1.00 0.00 C ATOM 381 C CYS A 27 -3.983 6.535 -11.229 1.00 0.00 C ATOM 382 O CYS A 27 -4.480 5.664 -11.945 1.00 0.00 O ATOM 383 CB CYS A 27 -1.900 6.124 -9.905 1.00 0.00 C ATOM 384 SG CYS A 27 -2.133 7.148 -8.416 1.00 0.00 S ATOM 0 H CYS A 27 -1.979 8.599 -10.344 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.029 6.248 -12.048 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.368 5.153 -9.742 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.834 5.944 -10.046 1.00 0.00 H new ATOM 0 HG CYS A 27 -3.402 7.245 -8.150 1.00 0.00 H new ATOM 389 N CYS A 28 -4.709 7.342 -10.464 1.00 0.00 N ATOM 390 CA CYS A 28 -6.163 7.247 -10.416 1.00 0.00 C ATOM 391 C CYS A 28 -6.805 8.610 -10.661 1.00 0.00 C ATOM 392 O CYS A 28 -7.966 8.831 -10.319 1.00 0.00 O ATOM 393 CB CYS A 28 -6.616 6.694 -9.063 1.00 0.00 C ATOM 394 SG CYS A 28 -5.760 7.431 -7.635 1.00 0.00 S ATOM 0 H CYS A 28 -4.314 8.070 -9.868 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.483 6.566 -11.204 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.688 6.859 -8.955 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.457 5.616 -9.052 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.611 7.626 -6.672 1.00 0.00 H new ATOM 399 N GLN A 29 -6.039 9.520 -11.256 1.00 0.00 N ATOM 400 CA GLN A 29 -6.533 10.862 -11.546 1.00 0.00 C ATOM 401 C GLN A 29 -7.486 11.339 -10.455 1.00 0.00 C ATOM 402 O GLN A 29 -8.548 11.888 -10.744 1.00 0.00 O ATOM 403 CB GLN A 29 -7.239 10.885 -12.902 1.00 0.00 C ATOM 404 CG GLN A 29 -6.284 10.903 -14.085 1.00 0.00 C ATOM 405 CD GLN A 29 -5.614 9.563 -14.315 1.00 0.00 C ATOM 406 OE1 GLN A 29 -6.119 8.523 -13.890 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.471 9.581 -14.991 1.00 0.00 N ATOM 0 H GLN A 29 -5.076 9.353 -11.546 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.679 11.538 -11.577 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.885 10.011 -12.981 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.883 11.763 -12.952 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.830 11.191 -14.983 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.520 11.663 -13.919 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.089 10.466 -15.324 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.975 8.710 -15.177 1.00 0.00 H new ATOM 416 N GLN A 30 -7.097 11.125 -9.202 1.00 0.00 N ATOM 417 CA GLN A 30 -7.919 11.533 -8.068 1.00 0.00 C ATOM 418 C GLN A 30 -7.466 12.884 -7.526 1.00 0.00 C ATOM 419 O GLN A 30 -6.288 13.080 -7.225 1.00 0.00 O ATOM 420 CB GLN A 30 -7.856 10.478 -6.961 1.00 0.00 C ATOM 421 CG GLN A 30 -8.763 9.284 -7.208 1.00 0.00 C ATOM 422 CD GLN A 30 -9.213 8.618 -5.922 1.00 0.00 C ATOM 423 OE1 GLN A 30 -8.315 7.860 -5.302 1.00 0.00 O flip ATOM 424 NE2 GLN A 30 -10.355 8.782 -5.490 1.00 0.00 N flip ATOM 0 H GLN A 30 -6.219 10.672 -8.946 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.949 11.628 -8.412 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.828 10.129 -6.861 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.129 10.941 -6.013 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.638 9.608 -7.771 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.238 8.555 -7.826 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -11.013 9.373 -5.999 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.643 8.327 -4.624 1.00 0.00 H new ATOM 433 N SER A 31 -8.408 13.813 -7.404 1.00 0.00 N ATOM 434 CA SER A 31 -8.104 15.148 -6.901 1.00 0.00 C ATOM 435 C SER A 31 -7.750 15.103 -5.418 1.00 0.00 C ATOM 436 O SER A 31 -6.876 15.837 -4.953 1.00 0.00 O ATOM 437 CB SER A 31 -9.295 16.083 -7.124 1.00 0.00 C ATOM 438 OG SER A 31 -9.129 17.298 -6.414 1.00 0.00 O ATOM 0 H SER A 31 -9.388 13.666 -7.646 1.00 0.00 H new ATOM 0 HA SER A 31 -7.243 15.529 -7.451 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.403 16.292 -8.188 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.213 15.592 -6.801 1.00 0.00 H new ATOM 0 HG SER A 31 -9.902 17.879 -6.574 1.00 0.00 H new ATOM 444 N CYS A 32 -8.433 14.235 -4.678 1.00 0.00 N ATOM 445 CA CYS A 32 -8.192 14.092 -3.247 1.00 0.00 C ATOM 446 C CYS A 32 -6.700 13.954 -2.959 1.00 0.00 C ATOM 447 O CYS A 32 -5.925 13.537 -3.819 1.00 0.00 O ATOM 448 CB CYS A 32 -8.944 12.878 -2.701 1.00 0.00 C ATOM 449 SG CYS A 32 -9.453 13.040 -0.960 1.00 0.00 S ATOM 0 H CYS A 32 -9.158 13.620 -5.046 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.558 14.990 -2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.830 12.707 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.311 11.996 -2.803 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.083 11.965 -0.590 1.00 0.00 H new ATOM 454 N LYS A 33 -6.305 14.305 -1.740 1.00 0.00 N ATOM 455 CA LYS A 33 -4.907 14.218 -1.334 1.00 0.00 C ATOM 456 C LYS A 33 -4.627 12.898 -0.623 1.00 0.00 C ATOM 457 O LYS A 33 -3.603 12.258 -0.863 1.00 0.00 O ATOM 458 CB LYS A 33 -4.546 15.390 -0.417 1.00 0.00 C ATOM 459 CG LYS A 33 -3.056 15.524 -0.158 1.00 0.00 C ATOM 460 CD LYS A 33 -2.725 16.839 0.525 1.00 0.00 C ATOM 461 CE LYS A 33 -2.491 17.950 -0.487 1.00 0.00 C ATOM 462 NZ LYS A 33 -3.772 18.527 -0.983 1.00 0.00 N ATOM 0 H LYS A 33 -6.933 14.653 -1.016 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.291 14.264 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.913 16.315 -0.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.062 15.267 0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.718 14.695 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.514 15.457 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.540 17.119 1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.836 16.715 1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.891 18.737 -0.030 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.918 17.560 -1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.629 19.527 -1.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.086 18.003 -1.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.496 18.454 -0.240 1.00 0.00 H new ATOM 476 N ALA A 34 -5.544 12.496 0.251 1.00 0.00 N ATOM 477 CA ALA A 34 -5.398 11.251 0.994 1.00 0.00 C ATOM 478 C ALA A 34 -6.288 10.157 0.414 1.00 0.00 C ATOM 479 O ALA A 34 -6.710 9.245 1.124 1.00 0.00 O ATOM 480 CB ALA A 34 -5.720 11.472 2.464 1.00 0.00 C ATOM 0 H ALA A 34 -6.396 13.015 0.462 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.362 10.924 0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.607 10.533 3.006 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.038 12.215 2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.746 11.826 2.562 1.00 0.00 H new ATOM 486 N ALA A 35 -6.570 10.256 -0.882 1.00 0.00 N ATOM 487 CA ALA A 35 -7.410 9.275 -1.558 1.00 0.00 C ATOM 488 C ALA A 35 -7.022 7.854 -1.160 1.00 0.00 C ATOM 489 O ALA A 35 -5.878 7.575 -0.802 1.00 0.00 O ATOM 490 CB ALA A 35 -7.314 9.447 -3.066 1.00 0.00 C ATOM 0 H ALA A 35 -6.229 11.006 -1.484 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.442 9.443 -1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.946 8.708 -3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.646 10.448 -3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.280 9.308 -3.383 1.00 0.00 H new ATOM 496 N PRO A 36 -7.996 6.935 -1.224 1.00 0.00 N ATOM 497 CA PRO A 36 -7.780 5.528 -0.875 1.00 0.00 C ATOM 498 C PRO A 36 -6.899 4.806 -1.889 1.00 0.00 C ATOM 499 O PRO A 36 -7.142 4.870 -3.092 1.00 0.00 O ATOM 500 CB PRO A 36 -9.193 4.939 -0.880 1.00 0.00 C ATOM 501 CG PRO A 36 -9.966 5.820 -1.801 1.00 0.00 C ATOM 502 CD PRO A 36 -9.384 7.197 -1.642 1.00 0.00 C ATOM 0 HA PRO A 36 -7.262 5.421 0.078 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.190 3.906 -1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.625 4.936 0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.881 5.477 -2.832 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.027 5.813 -1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.423 7.760 -2.575 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.925 7.778 -0.896 1.00 0.00 H new ATOM 510 N GLY A 37 -5.873 4.120 -1.393 1.00 0.00 N ATOM 511 CA GLY A 37 -4.972 3.397 -2.271 1.00 0.00 C ATOM 512 C GLY A 37 -5.685 2.794 -3.466 1.00 0.00 C ATOM 513 O GLY A 37 -6.429 1.824 -3.329 1.00 0.00 O ATOM 0 H GLY A 37 -5.650 4.052 -0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.191 4.072 -2.621 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.479 2.604 -1.708 1.00 0.00 H new ATOM 517 N CYS A 38 -5.458 3.371 -4.641 1.00 0.00 N ATOM 518 CA CYS A 38 -6.085 2.887 -5.864 1.00 0.00 C ATOM 519 C CYS A 38 -5.588 1.487 -6.213 1.00 0.00 C ATOM 520 O CYS A 38 -6.348 0.649 -6.701 1.00 0.00 O ATOM 521 CB CYS A 38 -5.798 3.844 -7.023 1.00 0.00 C ATOM 522 SG CYS A 38 -4.026 4.089 -7.365 1.00 0.00 S ATOM 0 H CYS A 38 -4.844 4.175 -4.772 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.161 2.841 -5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.281 3.463 -7.923 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.251 4.810 -6.803 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.812 5.332 -7.679 1.00 0.00 H new ATOM 527 N THR A 39 -4.307 1.238 -5.960 1.00 0.00 N ATOM 528 CA THR A 39 -3.708 -0.059 -6.247 1.00 0.00 C ATOM 529 C THR A 39 -4.170 -1.112 -5.244 1.00 0.00 C ATOM 530 O THR A 39 -3.917 -0.994 -4.045 1.00 0.00 O ATOM 531 CB THR A 39 -2.170 0.015 -6.224 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.719 1.090 -7.056 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.557 -1.293 -6.701 1.00 0.00 C ATOM 0 H THR A 39 -3.664 1.919 -5.556 1.00 0.00 H new ATOM 0 HA THR A 39 -4.036 -0.344 -7.247 1.00 0.00 H new ATOM 0 HB THR A 39 -1.853 0.193 -5.196 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.878 1.447 -6.702 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.470 -1.216 -6.676 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.878 -2.105 -6.048 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.883 -1.497 -7.721 1.00 0.00 H new