USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 246 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 179 GLN : amide:sc= 0.773 K(o=1.8,f=-0.58) USER MOD Set 1.2: A 180 GLN : amide:sc= 1.05 K(o=1.8,f=-0.33) USER MOD Set 2.1: A 161 CYS SG : rot 140:sc= 0.0357! USER MOD Set 2.2: A 164 CYS SG : rot -61:sc= 1.19 USER MOD Set 2.3: A 166 SER OG : rot 88:sc= 1.2 USER MOD Set 2.4: A 169 HIS : no HD1:sc= -3.07 K(o=-1.7,f=-9.2!) USER MOD Set 2.5: A 174 CYS SG : rot 103:sc= -1.09! USER MOD Set 3.1: A 139 CYS SG : rot 133:sc= 1.61 USER MOD Set 3.2: A 141 ASN : amide:sc= 0.0371 K(o=2.3,f=1.6) USER MOD Set 3.3: A 142 CYS SG : rot -60:sc= 1.44 USER MOD Set 3.4: A 147 HIS : no HD1:sc= -0.309 K(o=2.3,f=-4.6!) USER MOD Set 3.5: A 152 CYS SG : rot 112:sc= -0.523 USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.052 X(o=-0.052,f=0) USER MOD Single : A 150 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 160 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 162 HIS : no HD1:sc= -0.0218 X(o=-0.022,f=-0.16) USER MOD Single : A 165 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.3) USER MOD Single : A 168 SER OG : rot 180:sc= 0 USER MOD Single : A 170 MET CE :methyl 164:sc= -1.07 (180deg=-1.9!) USER MOD Single : A 173 SER OG : rot -51:sc= 0.0116 USER MOD Single : A 177 LYS NZ :NH3+ -167:sc=-0.00394 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.560 3.042 -10.115 1.00 0.00 N ATOM 258 CA CYS A 139 0.158 3.275 -9.808 1.00 0.00 C ATOM 259 C CYS A 139 -0.071 3.035 -8.320 1.00 0.00 C ATOM 260 O CYS A 139 0.099 1.926 -7.825 1.00 0.00 O ATOM 261 CB CYS A 139 -0.693 2.365 -10.702 1.00 0.00 C ATOM 262 SG CYS A 139 -2.378 2.194 -10.065 1.00 0.00 S ATOM 0 HA CYS A 139 -0.135 4.305 -10.014 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.725 2.773 -11.712 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.227 1.382 -10.770 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.228 2.364 -11.034 1.00 0.00 H new ATOM 267 N TYR A 140 -0.453 4.098 -7.620 1.00 0.00 N ATOM 268 CA TYR A 140 -0.713 4.095 -6.189 1.00 0.00 C ATOM 269 C TYR A 140 -1.949 3.279 -5.811 1.00 0.00 C ATOM 270 O TYR A 140 -2.347 3.275 -4.649 1.00 0.00 O ATOM 271 CB TYR A 140 -0.863 5.541 -5.718 1.00 0.00 C ATOM 272 CG TYR A 140 0.375 6.401 -5.780 1.00 0.00 C ATOM 273 CD1 TYR A 140 1.650 5.832 -5.938 1.00 0.00 C ATOM 274 CD2 TYR A 140 0.237 7.788 -5.679 1.00 0.00 C ATOM 275 CE1 TYR A 140 2.787 6.657 -5.989 1.00 0.00 C ATOM 276 CE2 TYR A 140 1.367 8.618 -5.723 1.00 0.00 C ATOM 277 CZ TYR A 140 2.644 8.052 -5.878 1.00 0.00 C ATOM 278 OH TYR A 140 3.744 8.850 -5.925 1.00 0.00 O ATOM 0 H TYR A 140 -0.594 5.013 -8.048 1.00 0.00 H new ATOM 0 HA TYR A 140 0.130 3.615 -5.693 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -1.639 6.016 -6.318 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -1.219 5.529 -4.688 1.00 0.00 H new ATOM 0 HD1 TYR A 140 1.756 4.760 -6.020 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -0.745 8.223 -5.566 1.00 0.00 H new ATOM 0 HE1 TYR A 140 3.767 6.221 -6.113 1.00 0.00 H new ATOM 0 HE2 TYR A 140 1.256 9.689 -5.638 1.00 0.00 H new ATOM 0 HH TYR A 140 3.472 9.787 -5.835 1.00 0.00 H new ATOM 288 N ASN A 141 -2.562 2.592 -6.780 1.00 0.00 N ATOM 289 CA ASN A 141 -3.756 1.822 -6.524 1.00 0.00 C ATOM 290 C ASN A 141 -3.519 0.337 -6.781 1.00 0.00 C ATOM 291 O ASN A 141 -3.998 -0.497 -6.023 1.00 0.00 O ATOM 292 CB ASN A 141 -4.883 2.347 -7.414 1.00 0.00 C ATOM 293 CG ASN A 141 -6.204 1.681 -7.081 1.00 0.00 C ATOM 294 OD1 ASN A 141 -6.677 1.778 -5.954 1.00 0.00 O ATOM 295 ND2 ASN A 141 -6.815 0.993 -8.043 1.00 0.00 N ATOM 0 H ASN A 141 -2.240 2.561 -7.747 1.00 0.00 H new ATOM 0 HA ASN A 141 -4.033 1.931 -5.476 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -4.976 3.426 -7.289 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -4.636 2.168 -8.460 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -7.703 0.528 -7.852 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.396 0.931 -8.971 1.00 0.00 H new ATOM 302 N CYS A 142 -2.789 -0.015 -7.842 1.00 0.00 N ATOM 303 CA CYS A 142 -2.644 -1.412 -8.212 1.00 0.00 C ATOM 304 C CYS A 142 -1.182 -1.838 -8.203 1.00 0.00 C ATOM 305 O CYS A 142 -0.860 -2.959 -7.808 1.00 0.00 O ATOM 306 CB CYS A 142 -3.342 -1.624 -9.547 1.00 0.00 C ATOM 307 SG CYS A 142 -2.269 -1.177 -10.928 1.00 0.00 S ATOM 0 H CYS A 142 -2.298 0.642 -8.448 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.122 -2.059 -7.477 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.643 -2.668 -9.641 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.252 -1.025 -9.583 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.936 0.076 -10.831 1.00 0.00 H new ATOM 312 N GLY A 143 -0.300 -0.933 -8.638 1.00 0.00 N ATOM 313 CA GLY A 143 1.128 -1.188 -8.642 1.00 0.00 C ATOM 314 C GLY A 143 1.660 -1.350 -10.064 1.00 0.00 C ATOM 315 O GLY A 143 2.746 -1.897 -10.240 1.00 0.00 O ATOM 0 H GLY A 143 -0.561 -0.013 -8.993 1.00 0.00 H new ATOM 0 HA2 GLY A 143 1.647 -0.366 -8.149 1.00 0.00 H new ATOM 0 HA3 GLY A 143 1.340 -2.090 -8.067 1.00 0.00 H new ATOM 319 N GLY A 144 0.915 -0.885 -11.074 1.00 0.00 N ATOM 320 CA GLY A 144 1.367 -0.938 -12.453 1.00 0.00 C ATOM 321 C GLY A 144 2.148 0.316 -12.835 1.00 0.00 C ATOM 322 O GLY A 144 2.101 1.313 -12.131 1.00 0.00 O ATOM 0 H GLY A 144 -0.007 -0.467 -10.952 1.00 0.00 H new ATOM 0 HA2 GLY A 144 1.995 -1.817 -12.597 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.508 -1.048 -13.115 1.00 0.00 H new ATOM 326 N LEU A 145 2.870 0.267 -13.951 1.00 0.00 N ATOM 327 CA LEU A 145 3.813 1.314 -14.320 1.00 0.00 C ATOM 328 C LEU A 145 3.384 2.031 -15.595 1.00 0.00 C ATOM 329 O LEU A 145 3.814 3.156 -15.849 1.00 0.00 O ATOM 330 CB LEU A 145 5.230 0.757 -14.509 1.00 0.00 C ATOM 331 CG LEU A 145 5.292 -0.756 -14.735 1.00 0.00 C ATOM 332 CD1 LEU A 145 6.649 -1.094 -15.345 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.181 -1.504 -13.412 1.00 0.00 C ATOM 0 H LEU A 145 2.817 -0.499 -14.623 1.00 0.00 H new ATOM 0 HA LEU A 145 3.819 2.027 -13.496 1.00 0.00 H new ATOM 0 HB2 LEU A 145 5.693 1.258 -15.359 1.00 0.00 H new ATOM 0 HB3 LEU A 145 5.825 1.005 -13.630 1.00 0.00 H new ATOM 0 HG LEU A 145 4.470 -1.048 -15.388 1.00 0.00 H new ATOM 0 HD11 LEU A 145 6.714 -2.169 -15.514 1.00 0.00 H new ATOM 0 HD12 LEU A 145 6.762 -0.570 -16.294 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.441 -0.785 -14.663 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.227 -2.577 -13.596 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.003 -1.212 -12.759 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.233 -1.258 -12.934 1.00 0.00 H new ATOM 345 N ASP A 146 2.543 1.376 -16.388 1.00 0.00 N ATOM 346 CA ASP A 146 2.043 1.932 -17.634 1.00 0.00 C ATOM 347 C ASP A 146 0.965 3.000 -17.381 1.00 0.00 C ATOM 348 O ASP A 146 0.456 3.599 -18.326 1.00 0.00 O ATOM 349 CB ASP A 146 1.530 0.765 -18.472 1.00 0.00 C ATOM 350 CG ASP A 146 0.804 1.190 -19.744 1.00 0.00 C ATOM 351 OD1 ASP A 146 1.449 1.840 -20.593 1.00 0.00 O ATOM 352 OD2 ASP A 146 -0.397 0.857 -19.860 1.00 0.00 O ATOM 0 H ASP A 146 2.190 0.442 -16.181 1.00 0.00 H new ATOM 0 HA ASP A 146 2.835 2.450 -18.174 1.00 0.00 H new ATOM 0 HB2 ASP A 146 2.371 0.127 -18.742 1.00 0.00 H new ATOM 0 HB3 ASP A 146 0.855 0.163 -17.864 1.00 0.00 H new ATOM 357 N HIS A 147 0.618 3.235 -16.110 1.00 0.00 N ATOM 358 CA HIS A 147 -0.419 4.186 -15.732 1.00 0.00 C ATOM 359 C HIS A 147 -0.229 4.660 -14.288 1.00 0.00 C ATOM 360 O HIS A 147 0.780 4.349 -13.654 1.00 0.00 O ATOM 361 CB HIS A 147 -1.781 3.504 -15.867 1.00 0.00 C ATOM 362 CG HIS A 147 -1.913 2.303 -14.969 1.00 0.00 C ATOM 363 ND1 HIS A 147 -1.377 1.049 -15.174 1.00 0.00 N ATOM 364 CD2 HIS A 147 -2.582 2.261 -13.778 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.705 0.286 -14.117 1.00 0.00 C ATOM 366 NE2 HIS A 147 -2.452 0.979 -13.237 1.00 0.00 N ATOM 0 H HIS A 147 1.054 2.766 -15.316 1.00 0.00 H new ATOM 0 HA HIS A 147 -0.359 5.055 -16.387 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -2.568 4.220 -15.630 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -1.930 3.198 -16.903 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -3.121 3.082 -13.329 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -1.409 -0.745 -13.991 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.842 0.639 -12.358 1.00 0.00 H new ATOM 374 N HIS A 148 -1.208 5.406 -13.769 1.00 0.00 N ATOM 375 CA HIS A 148 -1.228 5.893 -12.395 1.00 0.00 C ATOM 376 C HIS A 148 -2.577 5.578 -11.762 1.00 0.00 C ATOM 377 O HIS A 148 -3.502 5.159 -12.454 1.00 0.00 O ATOM 378 CB HIS A 148 -0.963 7.399 -12.381 1.00 0.00 C ATOM 379 CG HIS A 148 0.440 7.764 -12.778 1.00 0.00 C ATOM 380 ND1 HIS A 148 0.789 8.792 -13.659 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.572 7.143 -12.335 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.131 8.770 -13.718 1.00 0.00 C ATOM 383 NE2 HIS A 148 2.625 7.792 -12.942 1.00 0.00 N ATOM 0 H HIS A 148 -2.025 5.692 -14.308 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.448 5.397 -11.817 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -1.663 7.889 -13.058 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -1.162 7.786 -11.381 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.630 6.312 -11.648 1.00 0.00 H new ATOM 0 HE1 HIS A 148 2.731 9.447 -14.309 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.613 7.567 -12.822 1.00 0.00 H new ATOM 391 N ALA A 149 -2.703 5.779 -10.447 1.00 0.00 N ATOM 392 CA ALA A 149 -3.894 5.403 -9.697 1.00 0.00 C ATOM 393 C ALA A 149 -5.181 6.050 -10.221 1.00 0.00 C ATOM 394 O ALA A 149 -6.273 5.577 -9.911 1.00 0.00 O ATOM 395 CB ALA A 149 -3.691 5.798 -8.238 1.00 0.00 C ATOM 0 H ALA A 149 -1.976 6.209 -9.875 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.021 4.327 -9.812 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.574 5.524 -7.661 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -2.820 5.278 -7.838 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.534 6.875 -8.171 1.00 0.00 H new ATOM 401 N LYS A 150 -5.062 7.120 -11.006 1.00 0.00 N ATOM 402 CA LYS A 150 -6.198 7.847 -11.550 1.00 0.00 C ATOM 403 C LYS A 150 -6.548 7.384 -12.958 1.00 0.00 C ATOM 404 O LYS A 150 -7.566 7.794 -13.519 1.00 0.00 O ATOM 405 CB LYS A 150 -5.853 9.328 -11.569 1.00 0.00 C ATOM 406 CG LYS A 150 -4.607 9.594 -12.423 1.00 0.00 C ATOM 407 CD LYS A 150 -3.982 10.923 -12.029 1.00 0.00 C ATOM 408 CE LYS A 150 -3.360 10.794 -10.637 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.872 12.094 -10.148 1.00 0.00 N ATOM 0 H LYS A 150 -4.160 7.508 -11.283 1.00 0.00 H new ATOM 0 HA LYS A 150 -7.068 7.657 -10.921 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -6.696 9.896 -11.963 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.681 9.678 -10.551 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.885 8.789 -12.288 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -4.876 9.608 -13.479 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -3.221 11.210 -12.755 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -4.738 11.709 -12.031 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -4.099 10.395 -9.942 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.535 10.082 -10.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.456 11.975 -9.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -2.150 12.462 -10.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.665 12.765 -10.095 1.00 0.00 H new ATOM 423 N GLU A 151 -5.697 6.529 -13.518 1.00 0.00 N ATOM 424 CA GLU A 151 -5.919 5.896 -14.812 1.00 0.00 C ATOM 425 C GLU A 151 -5.923 4.378 -14.694 1.00 0.00 C ATOM 426 O GLU A 151 -5.947 3.675 -15.698 1.00 0.00 O ATOM 427 CB GLU A 151 -4.873 6.339 -15.838 1.00 0.00 C ATOM 428 CG GLU A 151 -4.638 7.844 -15.767 1.00 0.00 C ATOM 429 CD GLU A 151 -3.999 8.410 -17.026 1.00 0.00 C ATOM 430 OE1 GLU A 151 -3.782 7.634 -17.986 1.00 0.00 O ATOM 431 OE2 GLU A 151 -3.725 9.631 -17.016 1.00 0.00 O ATOM 0 H GLU A 151 -4.820 6.253 -13.077 1.00 0.00 H new ATOM 0 HA GLU A 151 -6.901 6.218 -15.160 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -3.936 5.812 -15.657 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -5.204 6.066 -16.840 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -5.590 8.346 -15.593 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -3.999 8.066 -14.912 1.00 0.00 H new ATOM 438 N CYS A 152 -5.898 3.863 -13.458 1.00 0.00 N ATOM 439 CA CYS A 152 -6.001 2.444 -13.200 1.00 0.00 C ATOM 440 C CYS A 152 -7.279 1.883 -13.824 1.00 0.00 C ATOM 441 O CYS A 152 -8.189 2.635 -14.180 1.00 0.00 O ATOM 442 CB CYS A 152 -5.928 2.212 -11.690 1.00 0.00 C ATOM 443 SG CYS A 152 -5.291 0.547 -11.405 1.00 0.00 S ATOM 0 H CYS A 152 -5.805 4.430 -12.615 1.00 0.00 H new ATOM 0 HA CYS A 152 -5.172 1.909 -13.663 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.279 2.952 -11.223 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.915 2.324 -11.240 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.110 0.620 -10.866 1.00 0.00 H new ATOM 570 N LYS A 160 -1.036 -0.714 0.150 1.00 0.00 N ATOM 571 CA LYS A 160 -0.369 -1.657 1.033 1.00 0.00 C ATOM 572 C LYS A 160 1.001 -1.144 1.440 1.00 0.00 C ATOM 573 O LYS A 160 1.569 -0.266 0.792 1.00 0.00 O ATOM 574 CB LYS A 160 -0.189 -2.989 0.313 1.00 0.00 C ATOM 575 CG LYS A 160 -1.515 -3.641 -0.060 1.00 0.00 C ATOM 576 CD LYS A 160 -1.332 -4.665 -1.171 1.00 0.00 C ATOM 577 CE LYS A 160 -2.665 -4.772 -1.900 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.579 -5.686 -3.056 1.00 0.00 N ATOM 0 HA LYS A 160 -0.985 -1.781 1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.401 -2.832 -0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.378 -3.668 0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.945 -4.125 0.817 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.222 -2.876 -0.380 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.542 -4.355 -1.855 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.038 -5.631 -0.761 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.430 -5.128 -1.210 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.976 -3.784 -2.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.504 -5.735 -3.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.866 -5.333 -3.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.307 -6.635 -2.729 1.00 0.00 H new ATOM 592 N CYS A 161 1.519 -1.719 2.525 1.00 0.00 N ATOM 593 CA CYS A 161 2.880 -1.505 2.964 1.00 0.00 C ATOM 594 C CYS A 161 3.829 -1.754 1.792 1.00 0.00 C ATOM 595 O CYS A 161 3.823 -2.834 1.200 1.00 0.00 O ATOM 596 CB CYS A 161 3.120 -2.473 4.126 1.00 0.00 C ATOM 597 SG CYS A 161 4.827 -2.402 4.706 1.00 0.00 S ATOM 0 H CYS A 161 0.991 -2.353 3.125 1.00 0.00 H new ATOM 0 HA CYS A 161 3.057 -0.484 3.301 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.445 -2.231 4.947 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.885 -3.489 3.809 1.00 0.00 H new ATOM 0 HG CYS A 161 4.847 -2.466 6.004 1.00 0.00 H new ATOM 602 N HIS A 162 4.653 -0.762 1.450 1.00 0.00 N ATOM 603 CA HIS A 162 5.651 -0.867 0.394 1.00 0.00 C ATOM 604 C HIS A 162 6.763 -1.844 0.775 1.00 0.00 C ATOM 605 O HIS A 162 7.790 -1.905 0.098 1.00 0.00 O ATOM 606 CB HIS A 162 6.262 0.518 0.154 1.00 0.00 C ATOM 607 CG HIS A 162 5.384 1.429 -0.661 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.588 1.028 -1.738 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.244 2.774 -0.476 1.00 0.00 C ATOM 610 CE1 HIS A 162 4.000 2.147 -2.185 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.379 3.211 -1.449 1.00 0.00 N ATOM 0 H HIS A 162 4.642 0.149 1.908 1.00 0.00 H new ATOM 0 HA HIS A 162 5.164 -1.238 -0.508 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.466 0.988 1.116 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.220 0.401 -0.353 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.719 3.375 0.285 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.317 2.190 -3.020 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.076 4.175 -1.590 1.00 0.00 H new ATOM 619 N PHE A 163 6.570 -2.608 1.856 1.00 0.00 N ATOM 620 CA PHE A 163 7.629 -3.402 2.438 1.00 0.00 C ATOM 621 C PHE A 163 7.221 -4.846 2.712 1.00 0.00 C ATOM 622 O PHE A 163 8.055 -5.743 2.593 1.00 0.00 O ATOM 623 CB PHE A 163 7.990 -2.703 3.730 1.00 0.00 C ATOM 624 CG PHE A 163 9.381 -2.948 4.229 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.691 -4.166 4.846 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.352 -1.952 4.078 1.00 0.00 C ATOM 627 CE1 PHE A 163 11.001 -4.392 5.298 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.647 -2.163 4.555 1.00 0.00 C ATOM 629 CZ PHE A 163 11.975 -3.389 5.146 1.00 0.00 C ATOM 0 H PHE A 163 5.676 -2.685 2.341 1.00 0.00 H new ATOM 0 HA PHE A 163 8.466 -3.473 1.744 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.856 -1.630 3.592 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.286 -3.016 4.501 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.931 -4.923 4.973 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.100 -1.021 3.593 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.260 -5.333 5.761 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.391 -1.385 4.469 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.984 -3.566 5.488 1.00 0.00 H new ATOM 639 N CYS A 164 5.955 -5.071 3.068 1.00 0.00 N ATOM 640 CA CYS A 164 5.437 -6.418 3.267 1.00 0.00 C ATOM 641 C CYS A 164 4.057 -6.600 2.619 1.00 0.00 C ATOM 642 O CYS A 164 3.445 -7.660 2.727 1.00 0.00 O ATOM 643 CB CYS A 164 5.364 -6.673 4.766 1.00 0.00 C ATOM 644 SG CYS A 164 4.062 -5.626 5.431 1.00 0.00 S ATOM 0 H CYS A 164 5.270 -4.332 3.224 1.00 0.00 H new ATOM 0 HA CYS A 164 6.102 -7.136 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.151 -7.723 4.966 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.319 -6.445 5.240 1.00 0.00 H new ATOM 0 HG CYS A 164 4.361 -4.378 5.224 1.00 0.00 H new ATOM 649 N GLN A 165 3.580 -5.549 1.942 1.00 0.00 N ATOM 650 CA GLN A 165 2.287 -5.483 1.277 1.00 0.00 C ATOM 651 C GLN A 165 1.111 -5.749 2.221 1.00 0.00 C ATOM 652 O GLN A 165 0.042 -6.170 1.777 1.00 0.00 O ATOM 653 CB GLN A 165 2.255 -6.368 0.024 1.00 0.00 C ATOM 654 CG GLN A 165 3.178 -5.809 -1.060 1.00 0.00 C ATOM 655 CD GLN A 165 4.653 -5.920 -0.682 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.218 -7.010 -0.664 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.286 -4.792 -0.376 1.00 0.00 N ATOM 0 H GLN A 165 4.114 -4.686 1.842 1.00 0.00 H new ATOM 0 HA GLN A 165 2.158 -4.453 0.945 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.562 -7.382 0.282 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.236 -6.430 -0.357 1.00 0.00 H new ATOM 0 HG2 GLN A 165 3.004 -6.344 -1.993 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.930 -4.763 -1.241 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.786 -3.903 -0.401 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.272 -4.815 -0.116 1.00 0.00 H new ATOM 666 N SER A 166 1.299 -5.500 3.521 1.00 0.00 N ATOM 667 CA SER A 166 0.244 -5.645 4.507 1.00 0.00 C ATOM 668 C SER A 166 -0.539 -4.340 4.621 1.00 0.00 C ATOM 669 O SER A 166 -0.002 -3.351 5.106 1.00 0.00 O ATOM 670 CB SER A 166 0.872 -5.971 5.861 1.00 0.00 C ATOM 671 OG SER A 166 1.604 -7.177 5.781 1.00 0.00 O ATOM 0 H SER A 166 2.190 -5.193 3.911 1.00 0.00 H new ATOM 0 HA SER A 166 -0.431 -6.445 4.203 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.529 -5.158 6.171 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.094 -6.059 6.619 1.00 0.00 H new ATOM 0 HG SER A 166 2.521 -6.985 5.493 1.00 0.00 H new ATOM 677 N ILE A 167 -1.807 -4.342 4.186 1.00 0.00 N ATOM 678 CA ILE A 167 -2.716 -3.207 4.348 1.00 0.00 C ATOM 679 C ILE A 167 -2.964 -2.869 5.815 1.00 0.00 C ATOM 680 O ILE A 167 -3.379 -1.760 6.134 1.00 0.00 O ATOM 681 CB ILE A 167 -4.066 -3.515 3.696 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.679 -4.788 4.299 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.854 -3.671 2.197 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.715 -5.398 3.361 1.00 0.00 C ATOM 0 H ILE A 167 -2.230 -5.138 3.709 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.238 -2.353 3.868 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.763 -2.698 3.882 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.892 -5.515 4.498 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.145 -4.553 5.256 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.807 -3.891 1.716 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.446 -2.746 1.789 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.157 -4.488 2.011 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.132 -6.297 3.814 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.514 -4.678 3.183 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.241 -5.655 2.414 1.00 0.00 H new ATOM 696 N SER A 168 -2.707 -3.836 6.697 1.00 0.00 N ATOM 697 CA SER A 168 -2.801 -3.672 8.135 1.00 0.00 C ATOM 698 C SER A 168 -2.120 -2.374 8.565 1.00 0.00 C ATOM 699 O SER A 168 -2.694 -1.589 9.320 1.00 0.00 O ATOM 700 CB SER A 168 -2.208 -4.894 8.823 1.00 0.00 C ATOM 701 OG SER A 168 -2.330 -4.749 10.221 1.00 0.00 O ATOM 0 H SER A 168 -2.422 -4.774 6.417 1.00 0.00 H new ATOM 0 HA SER A 168 -3.846 -3.595 8.435 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.723 -5.796 8.493 1.00 0.00 H new ATOM 0 HB3 SER A 168 -1.159 -5.007 8.548 1.00 0.00 H new ATOM 0 HG SER A 168 -1.950 -5.535 10.666 1.00 0.00 H new ATOM 707 N HIS A 169 -0.898 -2.154 8.072 1.00 0.00 N ATOM 708 CA HIS A 169 -0.081 -1.002 8.402 1.00 0.00 C ATOM 709 C HIS A 169 0.513 -0.407 7.131 1.00 0.00 C ATOM 710 O HIS A 169 0.086 -0.722 6.020 1.00 0.00 O ATOM 711 CB HIS A 169 1.021 -1.437 9.374 1.00 0.00 C ATOM 712 CG HIS A 169 1.867 -2.572 8.842 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.779 -3.892 9.214 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.862 -2.490 7.911 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.690 -4.583 8.511 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.389 -3.765 7.704 1.00 0.00 N ATOM 0 H HIS A 169 -0.446 -2.792 7.417 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.690 -0.234 8.879 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.663 -0.584 9.591 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.566 -1.742 10.317 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.188 -1.587 7.416 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.841 -5.650 8.583 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.147 -4.023 7.072 1.00 0.00 H new ATOM 724 N MET A 170 1.506 0.462 7.290 1.00 0.00 N ATOM 725 CA MET A 170 2.228 1.062 6.189 1.00 0.00 C ATOM 726 C MET A 170 3.706 0.779 6.396 1.00 0.00 C ATOM 727 O MET A 170 4.114 0.412 7.497 1.00 0.00 O ATOM 728 CB MET A 170 1.987 2.573 6.223 1.00 0.00 C ATOM 729 CG MET A 170 0.520 2.963 6.026 1.00 0.00 C ATOM 730 SD MET A 170 0.049 3.345 4.319 1.00 0.00 S ATOM 731 CE MET A 170 0.349 1.750 3.519 1.00 0.00 C ATOM 0 H MET A 170 1.832 0.770 8.206 1.00 0.00 H new ATOM 0 HA MET A 170 1.898 0.660 5.231 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.334 2.967 7.178 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.588 3.046 5.446 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.108 2.148 6.386 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.304 3.831 6.649 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.150 1.729 2.550 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.421 1.609 3.379 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.043 0.949 4.146 1.00 0.00 H new ATOM 741 N VAL A 171 4.525 0.940 5.357 1.00 0.00 N ATOM 742 CA VAL A 171 5.971 0.819 5.516 1.00 0.00 C ATOM 743 C VAL A 171 6.444 1.788 6.583 1.00 0.00 C ATOM 744 O VAL A 171 7.492 1.604 7.188 1.00 0.00 O ATOM 745 CB VAL A 171 6.683 1.098 4.203 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.633 2.586 3.899 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.147 0.697 4.289 1.00 0.00 C ATOM 0 H VAL A 171 4.216 1.152 4.408 1.00 0.00 H new ATOM 0 HA VAL A 171 6.208 -0.201 5.820 1.00 0.00 H new ATOM 0 HB VAL A 171 6.184 0.523 3.423 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.145 2.782 2.957 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.594 2.907 3.822 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.124 3.138 4.700 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.638 0.905 3.338 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.634 1.266 5.081 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.220 -0.368 4.509 1.00 0.00 H new ATOM 757 N ALA A 172 5.643 2.830 6.803 1.00 0.00 N ATOM 758 CA ALA A 172 5.931 3.829 7.797 1.00 0.00 C ATOM 759 C ALA A 172 5.900 3.239 9.204 1.00 0.00 C ATOM 760 O ALA A 172 6.275 3.891 10.182 1.00 0.00 O ATOM 761 CB ALA A 172 4.887 4.927 7.670 1.00 0.00 C ATOM 0 H ALA A 172 4.777 2.993 6.289 1.00 0.00 H new ATOM 0 HA ALA A 172 6.933 4.226 7.634 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.080 5.701 8.413 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.936 5.362 6.672 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.895 4.506 7.834 1.00 0.00 H new ATOM 767 N SER A 173 5.447 1.990 9.295 1.00 0.00 N ATOM 768 CA SER A 173 5.298 1.275 10.550 1.00 0.00 C ATOM 769 C SER A 173 5.568 -0.212 10.364 1.00 0.00 C ATOM 770 O SER A 173 5.244 -1.001 11.247 1.00 0.00 O ATOM 771 CB SER A 173 3.871 1.475 11.044 1.00 0.00 C ATOM 772 OG SER A 173 3.814 1.357 12.449 1.00 0.00 O ATOM 0 H SER A 173 5.170 1.441 8.481 1.00 0.00 H new ATOM 0 HA SER A 173 6.016 1.661 11.274 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.509 2.457 10.741 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.214 0.737 10.584 1.00 0.00 H new ATOM 0 HG SER A 173 4.255 0.526 12.726 1.00 0.00 H new ATOM 778 N CYS A 174 6.150 -0.610 9.223 1.00 0.00 N ATOM 779 CA CYS A 174 6.342 -2.032 8.960 1.00 0.00 C ATOM 780 C CYS A 174 7.055 -2.699 10.138 1.00 0.00 C ATOM 781 O CYS A 174 8.081 -2.200 10.610 1.00 0.00 O ATOM 782 CB CYS A 174 7.098 -2.270 7.652 1.00 0.00 C ATOM 783 SG CYS A 174 6.866 -3.995 7.145 1.00 0.00 S ATOM 0 H CYS A 174 6.485 0.016 8.491 1.00 0.00 H new ATOM 0 HA CYS A 174 5.358 -2.487 8.847 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.732 -1.597 6.877 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.158 -2.056 7.785 1.00 0.00 H new ATOM 0 HG CYS A 174 5.990 -4.051 6.186 1.00 0.00 H new ATOM 788 N PRO A 175 6.529 -3.826 10.632 1.00 0.00 N ATOM 789 CA PRO A 175 7.131 -4.564 11.728 1.00 0.00 C ATOM 790 C PRO A 175 8.401 -5.264 11.262 1.00 0.00 C ATOM 791 O PRO A 175 9.189 -5.731 12.084 1.00 0.00 O ATOM 792 CB PRO A 175 6.068 -5.582 12.143 1.00 0.00 C ATOM 793 CG PRO A 175 5.302 -5.834 10.850 1.00 0.00 C ATOM 794 CD PRO A 175 5.316 -4.474 10.174 1.00 0.00 C ATOM 0 HA PRO A 175 7.420 -3.917 12.556 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.516 -6.497 12.530 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.419 -5.190 12.926 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.785 -6.595 10.237 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.286 -6.178 11.043 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.311 -4.575 9.089 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.434 -3.892 10.444 1.00 0.00 H new ATOM 802 N LEU A 176 8.611 -5.343 9.945 1.00 0.00 N ATOM 803 CA LEU A 176 9.795 -5.991 9.408 1.00 0.00 C ATOM 804 C LEU A 176 10.954 -5.012 9.373 1.00 0.00 C ATOM 805 O LEU A 176 12.015 -5.289 9.917 1.00 0.00 O ATOM 806 CB LEU A 176 9.511 -6.479 7.991 1.00 0.00 C ATOM 807 CG LEU A 176 8.245 -7.326 7.918 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.121 -7.837 6.490 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.320 -8.511 8.866 1.00 0.00 C ATOM 0 H LEU A 176 7.977 -4.967 9.240 1.00 0.00 H new ATOM 0 HA LEU A 176 10.055 -6.836 10.046 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.411 -5.621 7.326 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.359 -7.063 7.633 1.00 0.00 H new ATOM 0 HG LEU A 176 7.384 -6.722 8.205 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.224 -8.449 6.399 1.00 0.00 H new ATOM 0 HD12 LEU A 176 8.054 -6.991 5.805 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.996 -8.437 6.241 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.403 -9.096 8.791 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.172 -9.137 8.600 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.439 -8.152 9.888 1.00 0.00 H new ATOM 821 N LYS A 177 10.762 -3.856 8.725 1.00 0.00 N ATOM 822 CA LYS A 177 11.846 -2.904 8.530 1.00 0.00 C ATOM 823 C LYS A 177 12.506 -2.513 9.842 1.00 0.00 C ATOM 824 O LYS A 177 13.651 -2.062 9.841 1.00 0.00 O ATOM 825 CB LYS A 177 11.330 -1.668 7.806 1.00 0.00 C ATOM 826 CG LYS A 177 10.552 -0.785 8.767 1.00 0.00 C ATOM 827 CD LYS A 177 10.066 0.481 8.062 1.00 0.00 C ATOM 828 CE LYS A 177 11.203 1.469 7.793 1.00 0.00 C ATOM 829 NZ LYS A 177 11.690 2.080 9.044 1.00 0.00 N ATOM 0 H LYS A 177 9.868 -3.564 8.331 1.00 0.00 H new ATOM 0 HA LYS A 177 12.606 -3.390 7.919 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.165 -1.110 7.383 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.691 -1.965 6.974 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.700 -1.335 9.166 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.183 -0.516 9.614 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.593 0.210 7.118 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.304 0.965 8.673 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.024 0.955 7.294 1.00 0.00 H new ATOM 0 HE3 LYS A 177 10.857 2.249 7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.296 2.894 8.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 10.880 2.398 9.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.238 1.379 9.583 1.00 0.00 H new ATOM 843 N ALA A 178 11.790 -2.683 10.956 1.00 0.00 N ATOM 844 CA ALA A 178 12.299 -2.367 12.274 1.00 0.00 C ATOM 845 C ALA A 178 13.586 -3.130 12.574 1.00 0.00 C ATOM 846 O ALA A 178 14.331 -2.758 13.478 1.00 0.00 O ATOM 847 CB ALA A 178 11.230 -2.740 13.294 1.00 0.00 C ATOM 0 H ALA A 178 10.837 -3.046 10.959 1.00 0.00 H new ATOM 0 HA ALA A 178 12.531 -1.303 12.323 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.589 -2.511 14.297 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.322 -2.170 13.095 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.013 -3.806 13.220 1.00 0.00 H new ATOM 853 N GLN A 179 13.844 -4.197 11.817 1.00 0.00 N ATOM 854 CA GLN A 179 15.027 -5.028 11.960 1.00 0.00 C ATOM 855 C GLN A 179 15.546 -5.472 10.590 1.00 0.00 C ATOM 856 O GLN A 179 16.304 -6.434 10.493 1.00 0.00 O ATOM 857 CB GLN A 179 14.728 -6.190 12.920 1.00 0.00 C ATOM 858 CG GLN A 179 13.390 -6.901 12.684 1.00 0.00 C ATOM 859 CD GLN A 179 13.398 -7.872 11.511 1.00 0.00 C ATOM 860 OE1 GLN A 179 14.444 -8.339 11.073 1.00 0.00 O ATOM 861 NE2 GLN A 179 12.217 -8.185 10.989 1.00 0.00 N ATOM 0 H GLN A 179 13.220 -4.509 11.073 1.00 0.00 H new ATOM 0 HA GLN A 179 15.839 -4.453 12.407 1.00 0.00 H new ATOM 0 HB2 GLN A 179 15.531 -6.923 12.839 1.00 0.00 H new ATOM 0 HB3 GLN A 179 14.745 -5.810 13.942 1.00 0.00 H new ATOM 0 HG2 GLN A 179 13.115 -7.444 13.589 1.00 0.00 H new ATOM 0 HG3 GLN A 179 12.617 -6.151 12.515 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.365 -7.780 11.376 1.00 0.00 H new ATOM 0 HE22 GLN A 179 12.163 -8.831 10.201 1.00 0.00 H new ATOM 870 N GLN A 180 15.135 -4.767 9.531 1.00 0.00 N ATOM 871 CA GLN A 180 15.594 -5.040 8.171 1.00 0.00 C ATOM 872 C GLN A 180 16.193 -3.794 7.528 1.00 0.00 C ATOM 873 O GLN A 180 16.996 -3.903 6.602 1.00 0.00 O ATOM 874 CB GLN A 180 14.413 -5.489 7.305 1.00 0.00 C ATOM 875 CG GLN A 180 13.584 -6.606 7.916 1.00 0.00 C ATOM 876 CD GLN A 180 14.029 -7.976 7.420 1.00 0.00 C ATOM 877 OE1 GLN A 180 14.088 -8.225 6.217 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.347 -8.878 8.333 1.00 0.00 N ATOM 0 H GLN A 180 14.475 -3.992 9.596 1.00 0.00 H new ATOM 0 HA GLN A 180 16.353 -5.820 8.233 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.766 -4.632 7.119 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.791 -5.819 6.337 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.667 -6.568 9.002 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.533 -6.454 7.671 1.00 0.00 H new ATOM 0 HE21 GLN A 180 14.289 -8.643 9.324 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.651 -9.809 8.046 1.00 0.00 H new ATOM 887 N GLY A 181 15.808 -2.612 8.016 1.00 0.00 N ATOM 888 CA GLY A 181 16.308 -1.344 7.503 1.00 0.00 C ATOM 889 C GLY A 181 15.732 -0.158 8.278 1.00 0.00 C ATOM 890 O GLY A 181 15.128 0.733 7.677 1.00 0.00 O ATOM 0 H GLY A 181 15.139 -2.512 8.780 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.396 -1.328 7.568 1.00 0.00 H new ATOM 0 HA3 GLY A 181 16.050 -1.250 6.448 1.00 0.00 H new