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 161 CYS SG : rot 141:sc= 0.697 USER MOD Set 1.2: A 164 CYS SG : rot -66:sc= 1.27 USER MOD Set 1.3: A 166 SER OG : rot 102:sc= 1.37 USER MOD Set 1.4: A 168 SER OG : rot 76:sc= -0.107 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -2.37 K(o=-0.92,f=-8.8!) USER MOD Set 1.6: A 174 CYS SG : rot 107:sc= -1.79! USER MOD Set 2.1: A 139 CYS SG : rot 143:sc= 1.84 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.0341 X(o=1.2,f=0.76) USER MOD Set 2.3: A 142 CYS SG : rot -61:sc= 0.861 USER MOD Set 2.4: A 147 HIS : no HD1:sc= 0.229 K(o=1.2,f=-7!) USER MOD Set 2.5: A 152 CYS SG : rot 118:sc= -1.73! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0787 X(o=-0.079,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= -0.0185 X(o=-0.019,f=-0.12) USER MOD Single : A 165 GLN : amide:sc= 0.221 X(o=0.22,f=-0.25) USER MOD Single : A 170 MET CE :methyl 164:sc= -0.886 (180deg=-1.74!) USER MOD Single : A 173 SER OG : rot -54:sc= 0.0116 USER MOD Single : A 177 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0442) USER MOD Single : A 179 GLN : amide:sc= -0.184 K(o=-0.18,f=-2.6!) USER MOD Single : A 180 GLN : amide:sc= 0 X(o=0,f=0.13) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.256 4.036 -7.999 1.00 0.00 N ATOM 258 CA CYS A 139 -0.166 4.220 -8.270 1.00 0.00 C ATOM 259 C CYS A 139 -0.952 4.067 -6.975 1.00 0.00 C ATOM 260 O CYS A 139 -1.049 2.970 -6.419 1.00 0.00 O ATOM 261 CB CYS A 139 -0.618 3.219 -9.346 1.00 0.00 C ATOM 262 SG CYS A 139 -2.423 3.047 -9.393 1.00 0.00 S ATOM 0 HA CYS A 139 -0.354 5.223 -8.654 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.259 3.547 -10.321 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.165 2.247 -9.151 1.00 0.00 H new ATOM 0 HG CYS A 139 -2.814 2.913 -10.626 1.00 0.00 H new ATOM 267 N TYR A 140 -1.510 5.179 -6.496 1.00 0.00 N ATOM 268 CA TYR A 140 -2.274 5.219 -5.259 1.00 0.00 C ATOM 269 C TYR A 140 -3.616 4.499 -5.367 1.00 0.00 C ATOM 270 O TYR A 140 -4.452 4.616 -4.472 1.00 0.00 O ATOM 271 CB TYR A 140 -2.452 6.680 -4.827 1.00 0.00 C ATOM 272 CG TYR A 140 -1.167 7.289 -4.313 1.00 0.00 C ATOM 273 CD1 TYR A 140 -0.472 6.656 -3.266 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.664 8.467 -4.876 1.00 0.00 C ATOM 275 CE1 TYR A 140 0.724 7.195 -2.788 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.537 9.017 -4.397 1.00 0.00 C ATOM 277 CZ TYR A 140 1.231 8.382 -3.351 1.00 0.00 C ATOM 278 OH TYR A 140 2.392 8.911 -2.878 1.00 0.00 O ATOM 0 H TYR A 140 -1.441 6.083 -6.963 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.714 4.678 -4.496 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.815 7.264 -5.672 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -3.214 6.736 -4.050 1.00 0.00 H new ATOM 0 HD1 TYR A 140 -0.865 5.749 -2.830 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.199 8.953 -5.678 1.00 0.00 H new ATOM 0 HE1 TYR A 140 1.259 6.703 -1.989 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.927 9.926 -4.831 1.00 0.00 H new ATOM 0 HH TYR A 140 2.605 9.729 -3.374 1.00 0.00 H new ATOM 288 N ASN A 141 -3.836 3.753 -6.452 1.00 0.00 N ATOM 289 CA ASN A 141 -5.077 3.016 -6.635 1.00 0.00 C ATOM 290 C ASN A 141 -4.832 1.510 -6.714 1.00 0.00 C ATOM 291 O ASN A 141 -5.704 0.743 -6.309 1.00 0.00 O ATOM 292 CB ASN A 141 -5.779 3.537 -7.890 1.00 0.00 C ATOM 293 CG ASN A 141 -7.169 2.943 -8.054 1.00 0.00 C ATOM 294 OD1 ASN A 141 -8.147 3.542 -7.621 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.266 1.775 -8.674 1.00 0.00 N ATOM 0 H ASN A 141 -3.167 3.647 -7.215 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.720 3.177 -5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.853 4.623 -7.839 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.177 3.299 -8.767 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.180 1.342 -8.806 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.427 1.310 -9.019 1.00 0.00 H new ATOM 302 N CYS A 142 -3.676 1.070 -7.235 1.00 0.00 N ATOM 303 CA CYS A 142 -3.356 -0.346 -7.321 1.00 0.00 C ATOM 304 C CYS A 142 -2.038 -0.665 -6.627 1.00 0.00 C ATOM 305 O CYS A 142 -1.934 -1.669 -5.926 1.00 0.00 O ATOM 306 CB CYS A 142 -3.368 -0.751 -8.792 1.00 0.00 C ATOM 307 SG CYS A 142 -1.853 -0.275 -9.636 1.00 0.00 S ATOM 0 H CYS A 142 -2.950 1.685 -7.602 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.106 -0.933 -6.792 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.502 -1.830 -8.870 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.220 -0.287 -9.288 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.719 1.017 -9.592 1.00 0.00 H new ATOM 312 N GLY A 143 -1.040 0.199 -6.839 1.00 0.00 N ATOM 313 CA GLY A 143 0.306 0.004 -6.324 1.00 0.00 C ATOM 314 C GLY A 143 1.300 -0.306 -7.446 1.00 0.00 C ATOM 315 O GLY A 143 2.364 -0.863 -7.183 1.00 0.00 O ATOM 0 H GLY A 143 -1.151 1.058 -7.378 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.626 0.900 -5.791 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.305 -0.813 -5.602 1.00 0.00 H new ATOM 319 N GLY A 144 0.967 0.050 -8.693 1.00 0.00 N ATOM 320 CA GLY A 144 1.830 -0.130 -9.849 1.00 0.00 C ATOM 321 C GLY A 144 2.754 1.064 -10.059 1.00 0.00 C ATOM 322 O GLY A 144 2.569 2.106 -9.440 1.00 0.00 O ATOM 0 H GLY A 144 0.071 0.479 -8.923 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.427 -1.033 -9.720 1.00 0.00 H new ATOM 0 HA3 GLY A 144 1.219 -0.277 -10.739 1.00 0.00 H new ATOM 326 N LEU A 145 3.752 0.924 -10.929 1.00 0.00 N ATOM 327 CA LEU A 145 4.763 1.952 -11.141 1.00 0.00 C ATOM 328 C LEU A 145 4.727 2.483 -12.565 1.00 0.00 C ATOM 329 O LEU A 145 5.141 3.614 -12.819 1.00 0.00 O ATOM 330 CB LEU A 145 6.174 1.423 -10.848 1.00 0.00 C ATOM 331 CG LEU A 145 6.316 -0.097 -10.951 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.784 -0.479 -11.153 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.848 -0.737 -9.652 1.00 0.00 C ATOM 0 H LEU A 145 3.881 0.093 -11.506 1.00 0.00 H new ATOM 0 HA LEU A 145 4.530 2.761 -10.448 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.874 1.888 -11.542 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.464 1.735 -9.845 1.00 0.00 H new ATOM 0 HG LEU A 145 5.718 -0.443 -11.794 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.871 -1.563 -11.225 1.00 0.00 H new ATOM 0 HD12 LEU A 145 8.155 -0.024 -12.071 1.00 0.00 H new ATOM 0 HD13 LEU A 145 8.372 -0.123 -10.307 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.948 -1.820 -9.723 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.457 -0.370 -8.826 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.803 -0.480 -9.476 1.00 0.00 H new ATOM 345 N ASP A 146 4.239 1.667 -13.497 1.00 0.00 N ATOM 346 CA ASP A 146 4.203 2.011 -14.904 1.00 0.00 C ATOM 347 C ASP A 146 3.098 3.028 -15.197 1.00 0.00 C ATOM 348 O ASP A 146 2.918 3.437 -16.345 1.00 0.00 O ATOM 349 CB ASP A 146 4.007 0.711 -15.684 1.00 0.00 C ATOM 350 CG ASP A 146 4.021 0.942 -17.192 1.00 0.00 C ATOM 351 OD1 ASP A 146 4.986 1.578 -17.667 1.00 0.00 O ATOM 352 OD2 ASP A 146 3.072 0.478 -17.859 1.00 0.00 O ATOM 0 H ASP A 146 3.857 0.745 -13.289 1.00 0.00 H new ATOM 0 HA ASP A 146 5.135 2.488 -15.208 1.00 0.00 H new ATOM 0 HB2 ASP A 146 4.795 0.006 -15.418 1.00 0.00 H new ATOM 0 HB3 ASP A 146 3.060 0.254 -15.396 1.00 0.00 H new ATOM 357 N HIS A 147 2.360 3.436 -14.166 1.00 0.00 N ATOM 358 CA HIS A 147 1.227 4.327 -14.307 1.00 0.00 C ATOM 359 C HIS A 147 0.891 4.970 -12.959 1.00 0.00 C ATOM 360 O HIS A 147 1.628 4.814 -11.985 1.00 0.00 O ATOM 361 CB HIS A 147 0.044 3.510 -14.815 1.00 0.00 C ATOM 362 CG HIS A 147 -0.369 2.439 -13.844 1.00 0.00 C ATOM 363 ND1 HIS A 147 0.164 1.173 -13.731 1.00 0.00 N ATOM 364 CD2 HIS A 147 -1.345 2.554 -12.892 1.00 0.00 C ATOM 365 CE1 HIS A 147 -0.474 0.554 -12.721 1.00 0.00 C ATOM 366 NE2 HIS A 147 -1.417 1.353 -12.188 1.00 0.00 N ATOM 0 H HIS A 147 2.540 3.150 -13.203 1.00 0.00 H new ATOM 0 HA HIS A 147 1.460 5.126 -15.011 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -0.800 4.174 -15.001 1.00 0.00 H new ATOM 0 HB3 HIS A 147 0.305 3.052 -15.769 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -1.956 3.427 -12.716 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -0.258 -0.449 -12.383 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.054 1.126 -11.425 1.00 0.00 H new ATOM 374 N HIS A 148 -0.233 5.690 -12.901 1.00 0.00 N ATOM 375 CA HIS A 148 -0.694 6.357 -11.691 1.00 0.00 C ATOM 376 C HIS A 148 -2.175 6.072 -11.447 1.00 0.00 C ATOM 377 O HIS A 148 -2.852 5.508 -12.302 1.00 0.00 O ATOM 378 CB HIS A 148 -0.446 7.860 -11.818 1.00 0.00 C ATOM 379 CG HIS A 148 1.019 8.217 -11.782 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.653 9.098 -12.662 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.932 7.732 -10.893 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.940 9.109 -12.280 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.139 8.296 -11.223 1.00 0.00 N ATOM 0 H HIS A 148 -0.850 5.824 -13.702 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.138 5.973 -10.836 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -0.879 8.217 -12.752 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -0.961 8.378 -11.009 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.742 7.039 -10.086 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.714 9.692 -12.757 1.00 0.00 H new ATOM 0 HE2 HIS A 148 4.028 8.130 -10.752 1.00 0.00 H new ATOM 391 N ALA A 149 -2.683 6.460 -10.272 1.00 0.00 N ATOM 392 CA ALA A 149 -4.042 6.149 -9.843 1.00 0.00 C ATOM 393 C ALA A 149 -5.097 6.681 -10.815 1.00 0.00 C ATOM 394 O ALA A 149 -6.221 6.189 -10.837 1.00 0.00 O ATOM 395 CB ALA A 149 -4.255 6.747 -8.451 1.00 0.00 C ATOM 0 H ALA A 149 -2.154 7.003 -9.590 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.159 5.066 -9.821 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -5.267 6.526 -8.111 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.536 6.315 -7.755 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -4.115 7.827 -8.494 1.00 0.00 H new ATOM 401 N LYS A 150 -4.736 7.686 -11.620 1.00 0.00 N ATOM 402 CA LYS A 150 -5.621 8.280 -12.610 1.00 0.00 C ATOM 403 C LYS A 150 -5.567 7.523 -13.932 1.00 0.00 C ATOM 404 O LYS A 150 -6.468 7.646 -14.758 1.00 0.00 O ATOM 405 CB LYS A 150 -5.203 9.736 -12.813 1.00 0.00 C ATOM 406 CG LYS A 150 -3.758 9.836 -13.312 1.00 0.00 C ATOM 407 CD LYS A 150 -3.195 11.241 -13.099 1.00 0.00 C ATOM 408 CE LYS A 150 -3.060 11.532 -11.606 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.507 12.879 -11.376 1.00 0.00 N ATOM 0 H LYS A 150 -3.809 8.110 -11.597 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.649 8.227 -12.252 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.871 10.212 -13.531 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.304 10.280 -11.874 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.138 9.110 -12.787 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.718 9.582 -14.371 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.223 11.329 -13.584 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.850 11.978 -13.563 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -4.035 11.449 -11.127 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.413 10.786 -11.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.426 13.051 -10.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.566 12.948 -11.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.138 13.590 -11.797 1.00 0.00 H new ATOM 423 N GLU A 151 -4.504 6.745 -14.117 1.00 0.00 N ATOM 424 CA GLU A 151 -4.288 5.926 -15.303 1.00 0.00 C ATOM 425 C GLU A 151 -4.570 4.458 -15.013 1.00 0.00 C ATOM 426 O GLU A 151 -4.540 3.628 -15.916 1.00 0.00 O ATOM 427 CB GLU A 151 -2.834 6.068 -15.765 1.00 0.00 C ATOM 428 CG GLU A 151 -2.399 7.525 -15.836 1.00 0.00 C ATOM 429 CD GLU A 151 -1.045 7.668 -16.531 1.00 0.00 C ATOM 430 OE1 GLU A 151 -0.113 6.937 -16.124 1.00 0.00 O ATOM 431 OE2 GLU A 151 -0.950 8.506 -17.452 1.00 0.00 O ATOM 0 H GLU A 151 -3.753 6.666 -13.431 1.00 0.00 H new ATOM 0 HA GLU A 151 -4.970 6.269 -16.081 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -2.181 5.528 -15.080 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -2.718 5.607 -16.746 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -3.149 8.105 -16.374 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.339 7.938 -14.829 1.00 0.00 H new ATOM 438 N CYS A 152 -4.845 4.138 -13.745 1.00 0.00 N ATOM 439 CA CYS A 152 -5.130 2.795 -13.293 1.00 0.00 C ATOM 440 C CYS A 152 -6.338 2.213 -14.029 1.00 0.00 C ATOM 441 O CYS A 152 -7.103 2.944 -14.659 1.00 0.00 O ATOM 442 CB CYS A 152 -5.330 2.824 -11.776 1.00 0.00 C ATOM 443 SG CYS A 152 -4.875 1.204 -11.127 1.00 0.00 S ATOM 0 H CYS A 152 -4.873 4.830 -12.996 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.292 2.137 -13.522 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -4.715 3.602 -11.325 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.367 3.056 -11.532 1.00 0.00 H new ATOM 0 HG CYS A 152 -3.869 1.329 -10.313 1.00 0.00 H new ATOM 570 N LYS A 160 -1.447 -1.440 0.186 1.00 0.00 N ATOM 571 CA LYS A 160 -0.697 -2.304 1.089 1.00 0.00 C ATOM 572 C LYS A 160 0.658 -1.694 1.433 1.00 0.00 C ATOM 573 O LYS A 160 1.151 -0.814 0.728 1.00 0.00 O ATOM 574 CB LYS A 160 -0.460 -3.655 0.410 1.00 0.00 C ATOM 575 CG LYS A 160 -1.767 -4.383 0.108 1.00 0.00 C ATOM 576 CD LYS A 160 -1.602 -5.380 -1.029 1.00 0.00 C ATOM 577 CE LYS A 160 -2.892 -5.366 -1.847 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.789 -6.236 -3.034 1.00 0.00 N ATOM 0 HA LYS A 160 -1.275 -2.424 2.005 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.092 -3.502 -0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.162 -4.279 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -2.109 -4.903 1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.537 -3.657 -0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.750 -5.111 -1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.408 -6.379 -0.637 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.723 -5.696 -1.224 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -3.114 -4.346 -2.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.682 -6.203 -3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -2.011 -5.905 -3.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.601 -7.214 -2.733 1.00 0.00 H new ATOM 592 N CYS A 161 1.255 -2.182 2.519 1.00 0.00 N ATOM 593 CA CYS A 161 2.629 -1.885 2.889 1.00 0.00 C ATOM 594 C CYS A 161 3.542 -2.226 1.712 1.00 0.00 C ATOM 595 O CYS A 161 3.507 -3.344 1.198 1.00 0.00 O ATOM 596 CB CYS A 161 2.947 -2.706 4.136 1.00 0.00 C ATOM 597 SG CYS A 161 4.705 -2.644 4.546 1.00 0.00 S ATOM 0 H CYS A 161 0.785 -2.806 3.175 1.00 0.00 H new ATOM 0 HA CYS A 161 2.781 -0.830 3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.364 -2.331 4.977 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.647 -3.742 3.976 1.00 0.00 H new ATOM 0 HG CYS A 161 4.847 -2.567 5.836 1.00 0.00 H new ATOM 602 N HIS A 162 4.366 -1.269 1.279 1.00 0.00 N ATOM 603 CA HIS A 162 5.311 -1.443 0.183 1.00 0.00 C ATOM 604 C HIS A 162 6.433 -2.410 0.563 1.00 0.00 C ATOM 605 O HIS A 162 7.401 -2.541 -0.183 1.00 0.00 O ATOM 606 CB HIS A 162 5.928 -0.081 -0.167 1.00 0.00 C ATOM 607 CG HIS A 162 5.024 0.831 -0.946 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.036 0.414 -1.842 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.049 2.198 -0.909 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.505 1.547 -2.337 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.101 2.628 -1.802 1.00 0.00 N ATOM 0 H HIS A 162 4.393 -0.336 1.690 1.00 0.00 H new ATOM 0 HA HIS A 162 4.773 -1.856 -0.670 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.220 0.419 0.756 1.00 0.00 H new ATOM 0 HB3 HIS A 162 6.839 -0.246 -0.742 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.689 2.817 -0.297 1.00 0.00 H new ATOM 0 HE1 HIS A 162 2.708 1.584 -3.065 1.00 0.00 H new ATOM 0 HE2 HIS A 162 3.885 3.600 -2.023 1.00 0.00 H new ATOM 619 N PHE A 163 6.314 -3.085 1.710 1.00 0.00 N ATOM 620 CA PHE A 163 7.418 -3.836 2.272 1.00 0.00 C ATOM 621 C PHE A 163 7.038 -5.255 2.679 1.00 0.00 C ATOM 622 O PHE A 163 7.866 -6.160 2.599 1.00 0.00 O ATOM 623 CB PHE A 163 7.850 -3.040 3.491 1.00 0.00 C ATOM 624 CG PHE A 163 9.274 -3.234 3.912 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.647 -4.395 4.601 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.218 -2.246 3.616 1.00 0.00 C ATOM 627 CE1 PHE A 163 10.979 -4.562 5.000 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.546 -2.408 4.020 1.00 0.00 C ATOM 629 CZ PHE A 163 11.926 -3.568 4.704 1.00 0.00 C ATOM 0 H PHE A 163 5.457 -3.121 2.262 1.00 0.00 H new ATOM 0 HA PHE A 163 8.208 -3.957 1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.690 -1.981 3.288 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.202 -3.306 4.326 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.913 -5.156 4.823 1.00 0.00 H new ATOM 0 HD2 PHE A 163 9.921 -1.359 3.076 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.277 -5.452 5.534 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.276 -1.641 3.805 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.954 -3.700 5.006 1.00 0.00 H new ATOM 639 N CYS A 164 5.787 -5.452 3.113 1.00 0.00 N ATOM 640 CA CYS A 164 5.276 -6.771 3.457 1.00 0.00 C ATOM 641 C CYS A 164 3.874 -7.002 2.890 1.00 0.00 C ATOM 642 O CYS A 164 3.233 -8.009 3.187 1.00 0.00 O ATOM 643 CB CYS A 164 5.263 -6.871 4.973 1.00 0.00 C ATOM 644 SG CYS A 164 3.982 -5.766 5.593 1.00 0.00 S ATOM 0 H CYS A 164 5.108 -4.700 3.233 1.00 0.00 H new ATOM 0 HA CYS A 164 5.915 -7.539 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.066 -7.896 5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.235 -6.595 5.381 1.00 0.00 H new ATOM 0 HG CYS A 164 4.309 -4.535 5.334 1.00 0.00 H new ATOM 649 N GLN A 165 3.408 -6.054 2.073 1.00 0.00 N ATOM 650 CA GLN A 165 2.074 -6.035 1.477 1.00 0.00 C ATOM 651 C GLN A 165 0.950 -6.203 2.511 1.00 0.00 C ATOM 652 O GLN A 165 -0.122 -6.704 2.174 1.00 0.00 O ATOM 653 CB GLN A 165 1.960 -7.018 0.305 1.00 0.00 C ATOM 654 CG GLN A 165 2.565 -6.432 -0.973 1.00 0.00 C ATOM 655 CD GLN A 165 4.082 -6.345 -0.939 1.00 0.00 C ATOM 656 OE1 GLN A 165 4.770 -7.263 -1.377 1.00 0.00 O ATOM 657 NE2 GLN A 165 4.628 -5.247 -0.428 1.00 0.00 N ATOM 0 H GLN A 165 3.972 -5.249 1.800 1.00 0.00 H new ATOM 0 HA GLN A 165 1.934 -5.037 1.063 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.469 -7.948 0.557 1.00 0.00 H new ATOM 0 HB3 GLN A 165 0.912 -7.264 0.134 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.263 -7.044 -1.823 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.155 -5.435 -1.136 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.032 -4.500 -0.071 1.00 0.00 H new ATOM 0 HE22 GLN A 165 5.643 -5.151 -0.393 1.00 0.00 H new ATOM 666 N SER A 166 1.179 -5.788 3.756 1.00 0.00 N ATOM 667 CA SER A 166 0.133 -5.783 4.767 1.00 0.00 C ATOM 668 C SER A 166 -0.633 -4.465 4.723 1.00 0.00 C ATOM 669 O SER A 166 -0.059 -3.411 4.973 1.00 0.00 O ATOM 670 CB SER A 166 0.774 -5.956 6.139 1.00 0.00 C ATOM 671 OG SER A 166 1.422 -7.206 6.214 1.00 0.00 O ATOM 0 H SER A 166 2.084 -5.451 4.085 1.00 0.00 H new ATOM 0 HA SER A 166 -0.563 -6.599 4.574 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.490 -5.154 6.319 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.014 -5.884 6.917 1.00 0.00 H new ATOM 0 HG SER A 166 2.388 -7.081 6.104 1.00 0.00 H new ATOM 677 N ILE A 167 -1.930 -4.518 4.410 1.00 0.00 N ATOM 678 CA ILE A 167 -2.810 -3.349 4.449 1.00 0.00 C ATOM 679 C ILE A 167 -3.049 -2.858 5.874 1.00 0.00 C ATOM 680 O ILE A 167 -3.461 -1.717 6.082 1.00 0.00 O ATOM 681 CB ILE A 167 -4.167 -3.682 3.837 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.836 -4.825 4.612 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.986 -4.049 2.371 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.901 -5.526 3.776 1.00 0.00 C ATOM 0 H ILE A 167 -2.400 -5.376 4.122 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.309 -2.566 3.879 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.817 -2.810 3.902 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -4.080 -5.548 4.919 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.289 -4.431 5.522 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.955 -4.287 1.933 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.544 -3.208 1.837 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.329 -4.915 2.291 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.351 -6.329 4.360 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.671 -4.809 3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.443 -5.942 2.879 1.00 0.00 H new ATOM 696 N SER A 168 -2.795 -3.732 6.846 1.00 0.00 N ATOM 697 CA SER A 168 -2.890 -3.422 8.265 1.00 0.00 C ATOM 698 C SER A 168 -2.144 -2.128 8.577 1.00 0.00 C ATOM 699 O SER A 168 -2.671 -1.245 9.251 1.00 0.00 O ATOM 700 CB SER A 168 -2.405 -4.608 9.086 1.00 0.00 C ATOM 701 OG SER A 168 -1.040 -4.868 8.831 1.00 0.00 O ATOM 0 H SER A 168 -2.512 -4.694 6.662 1.00 0.00 H new ATOM 0 HA SER A 168 -3.931 -3.250 8.540 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.549 -4.405 10.147 1.00 0.00 H new ATOM 0 HB3 SER A 168 -2.999 -5.490 8.846 1.00 0.00 H new ATOM 0 HG SER A 168 -0.488 -4.204 9.294 1.00 0.00 H new ATOM 707 N HIS A 169 -0.907 -2.029 8.083 1.00 0.00 N ATOM 708 CA HIS A 169 -0.034 -0.884 8.289 1.00 0.00 C ATOM 709 C HIS A 169 0.511 -0.404 6.948 1.00 0.00 C ATOM 710 O HIS A 169 -0.007 -0.756 5.891 1.00 0.00 O ATOM 711 CB HIS A 169 1.106 -1.252 9.245 1.00 0.00 C ATOM 712 CG HIS A 169 1.921 -2.433 8.788 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.821 -3.723 9.260 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.905 -2.436 7.837 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.727 -4.474 8.613 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.424 -3.731 7.735 1.00 0.00 N ATOM 0 H HIS A 169 -0.481 -2.762 7.517 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.604 -0.073 8.741 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.764 -0.391 9.361 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.688 -1.468 10.228 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.227 -1.581 7.261 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.876 -5.531 8.776 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.175 -4.046 7.122 1.00 0.00 H new ATOM 724 N MET A 170 1.563 0.411 6.996 1.00 0.00 N ATOM 725 CA MET A 170 2.224 0.943 5.827 1.00 0.00 C ATOM 726 C MET A 170 3.711 0.674 5.972 1.00 0.00 C ATOM 727 O MET A 170 4.180 0.402 7.076 1.00 0.00 O ATOM 728 CB MET A 170 1.984 2.454 5.778 1.00 0.00 C ATOM 729 CG MET A 170 0.510 2.838 5.640 1.00 0.00 C ATOM 730 SD MET A 170 -0.045 3.152 3.948 1.00 0.00 S ATOM 731 CE MET A 170 0.193 1.516 3.212 1.00 0.00 C ATOM 0 H MET A 170 1.982 0.721 7.873 1.00 0.00 H new ATOM 0 HA MET A 170 1.843 0.482 4.916 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.385 2.906 6.685 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.540 2.874 4.940 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.099 2.039 6.063 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.325 3.730 6.238 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.356 1.457 2.272 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.254 1.353 3.024 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.176 0.752 3.896 1.00 0.00 H new ATOM 741 N VAL A 171 4.471 0.752 4.884 1.00 0.00 N ATOM 742 CA VAL A 171 5.916 0.643 4.971 1.00 0.00 C ATOM 743 C VAL A 171 6.438 1.705 5.917 1.00 0.00 C ATOM 744 O VAL A 171 7.536 1.594 6.460 1.00 0.00 O ATOM 745 CB VAL A 171 6.544 0.838 3.594 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.459 2.303 3.193 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.014 0.465 3.600 1.00 0.00 C ATOM 0 H VAL A 171 4.110 0.889 3.940 1.00 0.00 H new ATOM 0 HA VAL A 171 6.178 -0.348 5.341 1.00 0.00 H new ATOM 0 HB VAL A 171 6.000 0.200 2.898 1.00 0.00 H new ATOM 0 HG11 VAL A 171 6.909 2.438 2.209 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.414 2.611 3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 171 6.993 2.912 3.922 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.432 0.615 2.604 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.546 1.093 4.315 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.123 -0.581 3.885 1.00 0.00 H new ATOM 757 N ALA A 172 5.632 2.748 6.117 1.00 0.00 N ATOM 758 CA ALA A 172 5.970 3.827 7.008 1.00 0.00 C ATOM 759 C ALA A 172 6.054 3.349 8.452 1.00 0.00 C ATOM 760 O ALA A 172 6.533 4.068 9.326 1.00 0.00 O ATOM 761 CB ALA A 172 4.910 4.911 6.874 1.00 0.00 C ATOM 0 H ALA A 172 4.727 2.856 5.659 1.00 0.00 H new ATOM 0 HA ALA A 172 6.950 4.220 6.738 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.149 5.738 7.542 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.886 5.271 5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.935 4.501 7.138 1.00 0.00 H new ATOM 767 N SER A 173 5.583 2.124 8.683 1.00 0.00 N ATOM 768 CA SER A 173 5.544 1.514 9.998 1.00 0.00 C ATOM 769 C SER A 173 5.796 0.012 9.928 1.00 0.00 C ATOM 770 O SER A 173 5.526 -0.697 10.891 1.00 0.00 O ATOM 771 CB SER A 173 4.174 1.768 10.614 1.00 0.00 C ATOM 772 OG SER A 173 4.276 1.787 12.021 1.00 0.00 O ATOM 0 H SER A 173 5.214 1.524 7.946 1.00 0.00 H new ATOM 0 HA SER A 173 6.331 1.957 10.608 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.775 2.718 10.257 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.476 0.992 10.302 1.00 0.00 H new ATOM 0 HG SER A 173 4.707 0.962 12.329 1.00 0.00 H new ATOM 778 N CYS A 174 6.305 -0.479 8.792 1.00 0.00 N ATOM 779 CA CYS A 174 6.481 -1.919 8.626 1.00 0.00 C ATOM 780 C CYS A 174 7.248 -2.499 9.816 1.00 0.00 C ATOM 781 O CYS A 174 8.292 -1.966 10.203 1.00 0.00 O ATOM 782 CB CYS A 174 7.173 -2.250 7.311 1.00 0.00 C ATOM 783 SG CYS A 174 6.906 -4.001 6.935 1.00 0.00 S ATOM 0 H CYS A 174 6.595 0.087 7.994 1.00 0.00 H new ATOM 0 HA CYS A 174 5.494 -2.380 8.593 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.777 -1.627 6.509 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.240 -2.038 7.382 1.00 0.00 H new ATOM 0 HG CYS A 174 6.057 -4.110 5.956 1.00 0.00 H new ATOM 788 N PRO A 175 6.760 -3.591 10.414 1.00 0.00 N ATOM 789 CA PRO A 175 7.414 -4.234 11.535 1.00 0.00 C ATOM 790 C PRO A 175 8.668 -4.962 11.079 1.00 0.00 C ATOM 791 O PRO A 175 9.492 -5.342 11.906 1.00 0.00 O ATOM 792 CB PRO A 175 6.389 -5.231 12.065 1.00 0.00 C ATOM 793 CG PRO A 175 5.593 -5.603 10.823 1.00 0.00 C ATOM 794 CD PRO A 175 5.541 -4.291 10.057 1.00 0.00 C ATOM 0 HA PRO A 175 7.726 -3.515 12.293 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.868 -6.102 12.512 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.755 -4.787 12.832 1.00 0.00 H new ATOM 0 HG2 PRO A 175 6.083 -6.389 10.248 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.596 -5.966 11.074 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.488 -4.465 8.982 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.660 -3.711 10.330 1.00 0.00 H new ATOM 802 N LEU A 176 8.817 -5.163 9.763 1.00 0.00 N ATOM 803 CA LEU A 176 9.972 -5.847 9.213 1.00 0.00 C ATOM 804 C LEU A 176 11.133 -4.885 9.056 1.00 0.00 C ATOM 805 O LEU A 176 12.221 -5.140 9.560 1.00 0.00 O ATOM 806 CB LEU A 176 9.623 -6.427 7.849 1.00 0.00 C ATOM 807 CG LEU A 176 8.372 -7.303 7.906 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.154 -7.927 6.535 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.544 -8.399 8.952 1.00 0.00 C ATOM 0 H LEU A 176 8.141 -4.855 9.063 1.00 0.00 H new ATOM 0 HA LEU A 176 10.258 -6.646 9.897 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.466 -5.615 7.139 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.462 -7.016 7.479 1.00 0.00 H new ATOM 0 HG LEU A 176 7.510 -6.695 8.182 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.264 -8.556 6.559 1.00 0.00 H new ATOM 0 HD12 LEU A 176 8.022 -7.139 5.793 1.00 0.00 H new ATOM 0 HD13 LEU A 176 9.020 -8.534 6.269 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.646 -9.016 8.983 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.402 -9.019 8.692 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.707 -7.946 9.930 1.00 0.00 H new ATOM 821 N LYS A 177 10.919 -3.769 8.357 1.00 0.00 N ATOM 822 CA LYS A 177 11.988 -2.831 8.061 1.00 0.00 C ATOM 823 C LYS A 177 12.703 -2.372 9.324 1.00 0.00 C ATOM 824 O LYS A 177 13.802 -1.839 9.248 1.00 0.00 O ATOM 825 CB LYS A 177 11.435 -1.638 7.294 1.00 0.00 C ATOM 826 CG LYS A 177 10.665 -0.744 8.249 1.00 0.00 C ATOM 827 CD LYS A 177 10.110 0.467 7.500 1.00 0.00 C ATOM 828 CE LYS A 177 11.192 1.506 7.225 1.00 0.00 C ATOM 829 NZ LYS A 177 11.529 2.258 8.445 1.00 0.00 N ATOM 0 H LYS A 177 10.008 -3.497 7.986 1.00 0.00 H new ATOM 0 HA LYS A 177 12.724 -3.345 7.442 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.248 -1.080 6.830 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.783 -1.978 6.490 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.849 -1.304 8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.318 -0.414 9.057 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.670 0.141 6.557 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.310 0.921 8.085 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.085 1.013 6.840 1.00 0.00 H new ATOM 0 HE3 LYS A 177 10.851 2.195 6.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.151 3.055 8.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 10.657 2.620 8.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.017 1.631 9.116 1.00 0.00 H new ATOM 843 N ALA A 178 12.077 -2.584 10.486 1.00 0.00 N ATOM 844 CA ALA A 178 12.638 -2.191 11.763 1.00 0.00 C ATOM 845 C ALA A 178 13.996 -2.836 12.003 1.00 0.00 C ATOM 846 O ALA A 178 14.762 -2.373 12.844 1.00 0.00 O ATOM 847 CB ALA A 178 11.666 -2.583 12.868 1.00 0.00 C ATOM 0 H ALA A 178 11.165 -3.035 10.557 1.00 0.00 H new ATOM 0 HA ALA A 178 12.789 -1.112 11.761 1.00 0.00 H new ATOM 0 HB1 ALA A 178 12.077 -2.292 13.835 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.714 -2.076 12.712 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.510 -3.662 12.850 1.00 0.00 H new ATOM 853 N GLN A 179 14.298 -3.906 11.259 1.00 0.00 N ATOM 854 CA GLN A 179 15.573 -4.594 11.344 1.00 0.00 C ATOM 855 C GLN A 179 16.056 -5.017 9.956 1.00 0.00 C ATOM 856 O GLN A 179 16.948 -5.857 9.842 1.00 0.00 O ATOM 857 CB GLN A 179 15.459 -5.782 12.302 1.00 0.00 C ATOM 858 CG GLN A 179 14.318 -6.727 11.912 1.00 0.00 C ATOM 859 CD GLN A 179 12.976 -6.313 12.508 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.915 -5.638 13.532 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.886 -6.713 11.864 1.00 0.00 N ATOM 0 H GLN A 179 13.655 -4.314 10.580 1.00 0.00 H new ATOM 0 HA GLN A 179 16.323 -3.912 11.745 1.00 0.00 H new ATOM 0 HB2 GLN A 179 16.399 -6.333 12.310 1.00 0.00 H new ATOM 0 HB3 GLN A 179 15.296 -5.416 13.316 1.00 0.00 H new ATOM 0 HG2 GLN A 179 14.234 -6.758 10.826 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.560 -7.737 12.242 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.971 -7.273 11.016 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.963 -6.460 12.218 1.00 0.00 H new ATOM 870 N GLN A 180 15.465 -4.433 8.907 1.00 0.00 N ATOM 871 CA GLN A 180 15.822 -4.730 7.523 1.00 0.00 C ATOM 872 C GLN A 180 16.168 -3.448 6.766 1.00 0.00 C ATOM 873 O GLN A 180 16.757 -3.505 5.689 1.00 0.00 O ATOM 874 CB GLN A 180 14.641 -5.404 6.818 1.00 0.00 C ATOM 875 CG GLN A 180 13.969 -6.502 7.636 1.00 0.00 C ATOM 876 CD GLN A 180 14.742 -7.809 7.589 1.00 0.00 C ATOM 877 OE1 GLN A 180 15.505 -8.129 8.497 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.552 -8.583 6.530 1.00 0.00 N ATOM 0 H GLN A 180 14.723 -3.739 8.999 1.00 0.00 H new ATOM 0 HA GLN A 180 16.689 -5.391 7.531 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.899 -4.645 6.570 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.989 -5.829 5.876 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.875 -6.175 8.671 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.959 -6.666 7.260 1.00 0.00 H new ATOM 0 HE21 GLN A 180 13.912 -8.290 5.792 1.00 0.00 H new ATOM 0 HE22 GLN A 180 15.046 -9.472 6.453 1.00 0.00 H new ATOM 887 N GLY A 181 15.794 -2.299 7.330 1.00 0.00 N ATOM 888 CA GLY A 181 16.057 -0.998 6.746 1.00 0.00 C ATOM 889 C GLY A 181 15.293 0.075 7.510 1.00 0.00 C ATOM 890 O GLY A 181 14.268 0.551 7.026 1.00 0.00 O ATOM 0 H GLY A 181 15.293 -2.253 8.218 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.126 -0.786 6.774 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.759 -0.993 5.698 1.00 0.00 H new