USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=13 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 142:sc= -0.357! USER MOD Set 1.2: A 164 CYS SG : rot -64:sc= 1.05 USER MOD Set 1.3: A 166 SER OG : rot 111:sc= 1.42 USER MOD Set 1.4: A 169 HIS : no HD1:sc= -3.48 K(o=-2.6,f=-9.8!) USER MOD Set 1.5: A 174 CYS SG : rot 107:sc= -1.24! USER MOD Set 2.1: A 139 CYS SG : rot -149:sc= 1.32 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.0441 X(o=1.5,f=1.3) USER MOD Set 2.3: A 142 CYS SG : rot -125:sc= 1.78 USER MOD Set 2.4: A 147 HIS : no HE2:sc= -0.391 K(o=1.5,f=-4.5!) USER MOD Set 2.5: A 152 CYS SG : rot -110:sc= -1.26 USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0491 X(o=-0.049,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= -0.0143 X(o=-0.014,f=-0.17) USER MOD Single : A 165 GLN : amide:sc= -1.08 X(o=-1.1,f=-1.1) USER MOD Single : A 168 SER OG : rot 180:sc= 0 USER MOD Single : A 170 MET CE :methyl 157:sc= -0.282 (180deg=-1.25) USER MOD Single : A 173 SER OG : rot -50:sc= 0.0163 USER MOD Single : A 177 LYS NZ :NH3+ -115:sc= 0.0185 (180deg=-0.134) USER MOD Single : A 179 GLN : amide:sc= -0.542 K(o=-0.54,f=-2.1!) USER MOD Single : A 180 GLN : amide:sc=-0.00386 X(o=-0.0039,f=0) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.527 3.781 -9.876 1.00 0.00 N ATOM 258 CA CYS A 139 0.101 3.870 -9.610 1.00 0.00 C ATOM 259 C CYS A 139 -0.157 3.585 -8.131 1.00 0.00 C ATOM 260 O CYS A 139 0.062 2.474 -7.655 1.00 0.00 O ATOM 261 CB CYS A 139 -0.617 2.891 -10.545 1.00 0.00 C ATOM 262 SG CYS A 139 -2.312 2.537 -10.010 1.00 0.00 S ATOM 0 HA CYS A 139 -0.287 4.870 -9.807 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.637 3.305 -11.553 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.053 1.960 -10.593 1.00 0.00 H new ATOM 0 HG CYS A 139 -2.634 1.327 -10.360 1.00 0.00 H new ATOM 267 N TYR A 140 -0.627 4.605 -7.406 1.00 0.00 N ATOM 268 CA TYR A 140 -0.924 4.505 -5.984 1.00 0.00 C ATOM 269 C TYR A 140 -2.110 3.583 -5.710 1.00 0.00 C ATOM 270 O TYR A 140 -2.523 3.448 -4.559 1.00 0.00 O ATOM 271 CB TYR A 140 -1.210 5.897 -5.418 1.00 0.00 C ATOM 272 CG TYR A 140 -0.002 6.775 -5.155 1.00 0.00 C ATOM 273 CD1 TYR A 140 1.297 6.392 -5.538 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.194 8.005 -4.511 1.00 0.00 C ATOM 275 CE1 TYR A 140 2.390 7.236 -5.291 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.892 8.851 -4.253 1.00 0.00 C ATOM 277 CZ TYR A 140 2.189 8.475 -4.652 1.00 0.00 C ATOM 278 OH TYR A 140 3.251 9.299 -4.421 1.00 0.00 O ATOM 0 H TYR A 140 -0.812 5.528 -7.798 1.00 0.00 H new ATOM 0 HA TYR A 140 -0.051 4.074 -5.493 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -1.869 6.420 -6.111 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -1.759 5.781 -4.483 1.00 0.00 H new ATOM 0 HD1 TYR A 140 1.454 5.441 -6.026 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.188 8.303 -4.211 1.00 0.00 H new ATOM 0 HE1 TYR A 140 3.384 6.936 -5.590 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.735 9.792 -3.748 1.00 0.00 H new ATOM 0 HH TYR A 140 2.941 10.114 -3.973 1.00 0.00 H new ATOM 288 N ASN A 141 -2.672 2.943 -6.742 1.00 0.00 N ATOM 289 CA ASN A 141 -3.803 2.059 -6.563 1.00 0.00 C ATOM 290 C ASN A 141 -3.375 0.604 -6.796 1.00 0.00 C ATOM 291 O ASN A 141 -3.757 -0.273 -6.029 1.00 0.00 O ATOM 292 CB ASN A 141 -4.906 2.479 -7.542 1.00 0.00 C ATOM 293 CG ASN A 141 -6.241 1.811 -7.258 1.00 0.00 C ATOM 294 OD1 ASN A 141 -6.819 1.997 -6.194 1.00 0.00 O ATOM 295 ND2 ASN A 141 -6.737 1.026 -8.208 1.00 0.00 N ATOM 0 H ASN A 141 -2.353 3.029 -7.707 1.00 0.00 H new ATOM 0 HA ASN A 141 -4.184 2.130 -5.544 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.031 3.561 -7.497 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -4.594 2.236 -8.558 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -7.629 0.553 -8.065 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.226 0.896 -9.081 1.00 0.00 H new ATOM 302 N CYS A 142 -2.593 0.335 -7.843 1.00 0.00 N ATOM 303 CA CYS A 142 -2.271 -1.035 -8.188 1.00 0.00 C ATOM 304 C CYS A 142 -0.768 -1.276 -8.156 1.00 0.00 C ATOM 305 O CYS A 142 -0.314 -2.349 -7.759 1.00 0.00 O ATOM 306 CB CYS A 142 -2.915 -1.343 -9.533 1.00 0.00 C ATOM 307 SG CYS A 142 -1.838 -0.831 -10.895 1.00 0.00 S ATOM 0 H CYS A 142 -2.181 1.041 -8.453 1.00 0.00 H new ATOM 0 HA CYS A 142 -2.676 -1.727 -7.449 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.119 -2.411 -9.607 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.873 -0.829 -9.608 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.487 -0.026 -11.683 1.00 0.00 H new ATOM 312 N GLY A 143 0.000 -0.262 -8.571 1.00 0.00 N ATOM 313 CA GLY A 143 1.450 -0.315 -8.569 1.00 0.00 C ATOM 314 C GLY A 143 2.016 -0.382 -9.981 1.00 0.00 C ATOM 315 O GLY A 143 3.206 -0.626 -10.148 1.00 0.00 O ATOM 0 H GLY A 143 -0.378 0.620 -8.918 1.00 0.00 H new ATOM 0 HA2 GLY A 143 1.845 0.565 -8.061 1.00 0.00 H new ATOM 0 HA3 GLY A 143 1.781 -1.186 -8.003 1.00 0.00 H new ATOM 319 N GLY A 144 1.190 -0.160 -11.008 1.00 0.00 N ATOM 320 CA GLY A 144 1.658 -0.109 -12.386 1.00 0.00 C ATOM 321 C GLY A 144 2.384 1.203 -12.673 1.00 0.00 C ATOM 322 O GLY A 144 2.157 2.201 -11.997 1.00 0.00 O ATOM 0 H GLY A 144 0.186 -0.012 -10.903 1.00 0.00 H new ATOM 0 HA2 GLY A 144 2.327 -0.948 -12.577 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.812 -0.216 -13.065 1.00 0.00 H new ATOM 326 N LEU A 145 3.253 1.213 -13.678 1.00 0.00 N ATOM 327 CA LEU A 145 4.132 2.352 -13.934 1.00 0.00 C ATOM 328 C LEU A 145 3.703 3.098 -15.192 1.00 0.00 C ATOM 329 O LEU A 145 3.995 4.283 -15.338 1.00 0.00 O ATOM 330 CB LEU A 145 5.595 1.905 -14.089 1.00 0.00 C ATOM 331 CG LEU A 145 5.796 0.416 -14.378 1.00 0.00 C ATOM 332 CD1 LEU A 145 7.197 0.191 -14.939 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.673 -0.394 -13.091 1.00 0.00 C ATOM 0 H LEU A 145 3.369 0.440 -14.334 1.00 0.00 H new ATOM 0 HA LEU A 145 4.054 3.017 -13.074 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.050 2.480 -14.896 1.00 0.00 H new ATOM 0 HB3 LEU A 145 6.134 2.157 -13.175 1.00 0.00 H new ATOM 0 HG LEU A 145 5.037 0.099 -15.093 1.00 0.00 H new ATOM 0 HD11 LEU A 145 7.340 -0.870 -15.145 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.315 0.759 -15.862 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.938 0.523 -14.212 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.818 -1.452 -13.311 1.00 0.00 H new ATOM 0 HD22 LEU A 145 6.430 -0.064 -12.380 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.682 -0.246 -12.661 1.00 0.00 H new ATOM 345 N ASP A 146 3.007 2.406 -16.097 1.00 0.00 N ATOM 346 CA ASP A 146 2.546 2.990 -17.341 1.00 0.00 C ATOM 347 C ASP A 146 1.343 3.907 -17.117 1.00 0.00 C ATOM 348 O ASP A 146 0.884 4.568 -18.046 1.00 0.00 O ATOM 349 CB ASP A 146 2.217 1.839 -18.288 1.00 0.00 C ATOM 350 CG ASP A 146 1.611 2.325 -19.600 1.00 0.00 C ATOM 351 OD1 ASP A 146 2.301 3.089 -20.313 1.00 0.00 O ATOM 352 OD2 ASP A 146 0.459 1.926 -19.882 1.00 0.00 O ATOM 0 H ASP A 146 2.751 1.425 -15.980 1.00 0.00 H new ATOM 0 HA ASP A 146 3.321 3.621 -17.776 1.00 0.00 H new ATOM 0 HB2 ASP A 146 3.125 1.273 -18.497 1.00 0.00 H new ATOM 0 HB3 ASP A 146 1.521 1.157 -17.799 1.00 0.00 H new ATOM 357 N HIS A 147 0.819 3.956 -15.890 1.00 0.00 N ATOM 358 CA HIS A 147 -0.348 4.760 -15.564 1.00 0.00 C ATOM 359 C HIS A 147 -0.297 5.223 -14.107 1.00 0.00 C ATOM 360 O HIS A 147 0.687 4.991 -13.408 1.00 0.00 O ATOM 361 CB HIS A 147 -1.611 3.927 -15.810 1.00 0.00 C ATOM 362 CG HIS A 147 -1.674 2.687 -14.955 1.00 0.00 C ATOM 363 ND1 HIS A 147 -1.160 1.446 -15.253 1.00 0.00 N ATOM 364 CD2 HIS A 147 -2.258 2.589 -13.722 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.400 0.639 -14.208 1.00 0.00 C ATOM 366 NE2 HIS A 147 -2.078 1.290 -13.241 1.00 0.00 N ATOM 0 H HIS A 147 1.197 3.437 -15.098 1.00 0.00 H new ATOM 0 HA HIS A 147 -0.361 5.646 -16.198 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -2.489 4.542 -15.614 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -1.651 3.640 -16.861 1.00 0.00 H new ATOM 0 HD1 HIS A 147 -0.681 1.186 -16.115 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.774 3.385 -13.205 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -1.091 -0.394 -14.149 1.00 0.00 H new ATOM 374 N HIS A 148 -1.369 5.881 -13.653 1.00 0.00 N ATOM 375 CA HIS A 148 -1.500 6.363 -12.285 1.00 0.00 C ATOM 376 C HIS A 148 -2.839 5.902 -11.714 1.00 0.00 C ATOM 377 O HIS A 148 -3.691 5.395 -12.446 1.00 0.00 O ATOM 378 CB HIS A 148 -1.396 7.887 -12.272 1.00 0.00 C ATOM 379 CG HIS A 148 -0.029 8.402 -12.638 1.00 0.00 C ATOM 380 ND1 HIS A 148 0.225 9.442 -13.533 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.156 7.941 -12.138 1.00 0.00 C ATOM 382 CE1 HIS A 148 1.559 9.585 -13.554 1.00 0.00 C ATOM 383 NE2 HIS A 148 2.140 8.700 -12.723 1.00 0.00 N ATOM 0 H HIS A 148 -2.177 6.094 -14.238 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.700 5.957 -11.665 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -2.128 8.299 -12.967 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -1.659 8.252 -11.279 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.292 7.141 -11.426 1.00 0.00 H new ATOM 0 HE1 HIS A 148 2.092 10.309 -14.153 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.142 8.608 -12.556 1.00 0.00 H new ATOM 391 N ALA A 149 -3.027 6.077 -10.405 1.00 0.00 N ATOM 392 CA ALA A 149 -4.187 5.584 -9.676 1.00 0.00 C ATOM 393 C ALA A 149 -5.513 6.090 -10.227 1.00 0.00 C ATOM 394 O ALA A 149 -6.558 5.511 -9.935 1.00 0.00 O ATOM 395 CB ALA A 149 -4.037 6.000 -8.212 1.00 0.00 C ATOM 0 H ALA A 149 -2.362 6.576 -9.814 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.214 4.500 -9.785 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.895 5.642 -7.642 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.124 5.568 -7.803 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.985 7.087 -8.146 1.00 0.00 H new ATOM 401 N LYS A 150 -5.485 7.161 -11.026 1.00 0.00 N ATOM 402 CA LYS A 150 -6.679 7.754 -11.617 1.00 0.00 C ATOM 403 C LYS A 150 -6.935 7.231 -13.024 1.00 0.00 C ATOM 404 O LYS A 150 -8.008 7.459 -13.581 1.00 0.00 O ATOM 405 CB LYS A 150 -6.503 9.267 -11.646 1.00 0.00 C ATOM 406 CG LYS A 150 -5.274 9.661 -12.473 1.00 0.00 C ATOM 407 CD LYS A 150 -4.790 11.045 -12.050 1.00 0.00 C ATOM 408 CE LYS A 150 -4.214 10.976 -10.635 1.00 0.00 C ATOM 409 NZ LYS A 150 -3.885 12.320 -10.141 1.00 0.00 N ATOM 0 H LYS A 150 -4.622 7.642 -11.280 1.00 0.00 H new ATOM 0 HA LYS A 150 -7.543 7.480 -11.011 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -7.394 9.732 -12.068 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -6.397 9.644 -10.629 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -4.479 8.929 -12.332 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -5.523 9.661 -13.534 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -4.031 11.404 -12.745 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -5.615 11.756 -12.083 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -4.934 10.504 -9.967 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -3.320 10.353 -10.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -3.496 12.251 -9.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -3.181 12.758 -10.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -4.745 12.904 -10.125 1.00 0.00 H new ATOM 423 N GLU A 151 -5.954 6.532 -13.583 1.00 0.00 N ATOM 424 CA GLU A 151 -6.072 5.897 -14.887 1.00 0.00 C ATOM 425 C GLU A 151 -5.994 4.379 -14.763 1.00 0.00 C ATOM 426 O GLU A 151 -6.041 3.676 -15.773 1.00 0.00 O ATOM 427 CB GLU A 151 -4.969 6.389 -15.826 1.00 0.00 C ATOM 428 CG GLU A 151 -4.776 7.898 -15.746 1.00 0.00 C ATOM 429 CD GLU A 151 -3.885 8.402 -16.870 1.00 0.00 C ATOM 430 OE1 GLU A 151 -2.651 8.429 -16.668 1.00 0.00 O ATOM 431 OE2 GLU A 151 -4.436 8.759 -17.936 1.00 0.00 O ATOM 0 H GLU A 151 -5.047 6.390 -13.139 1.00 0.00 H new ATOM 0 HA GLU A 151 -7.043 6.167 -15.301 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -4.032 5.891 -15.576 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -5.215 6.110 -16.850 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -5.745 8.394 -15.798 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -4.335 8.160 -14.784 1.00 0.00 H new ATOM 438 N CYS A 152 -5.867 3.880 -13.532 1.00 0.00 N ATOM 439 CA CYS A 152 -5.790 2.461 -13.255 1.00 0.00 C ATOM 440 C CYS A 152 -7.002 1.744 -13.847 1.00 0.00 C ATOM 441 O CYS A 152 -8.061 2.343 -14.035 1.00 0.00 O ATOM 442 CB CYS A 152 -5.667 2.264 -11.749 1.00 0.00 C ATOM 443 SG CYS A 152 -4.951 0.642 -11.434 1.00 0.00 S ATOM 0 H CYS A 152 -5.815 4.463 -12.697 1.00 0.00 H new ATOM 0 HA CYS A 152 -4.910 2.023 -13.726 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.041 3.044 -11.316 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.646 2.343 -11.277 1.00 0.00 H new ATOM 0 HG CYS A 152 -5.854 -0.138 -10.918 1.00 0.00 H new ATOM 570 N LYS A 160 -1.105 -1.227 0.224 1.00 0.00 N ATOM 571 CA LYS A 160 -0.383 -2.163 1.072 1.00 0.00 C ATOM 572 C LYS A 160 0.986 -1.618 1.446 1.00 0.00 C ATOM 573 O LYS A 160 1.530 -0.742 0.769 1.00 0.00 O ATOM 574 CB LYS A 160 -0.173 -3.465 0.309 1.00 0.00 C ATOM 575 CG LYS A 160 -1.485 -4.155 -0.044 1.00 0.00 C ATOM 576 CD LYS A 160 -1.245 -5.190 -1.134 1.00 0.00 C ATOM 577 CE LYS A 160 -2.535 -5.305 -1.933 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.354 -6.149 -3.128 1.00 0.00 N ATOM 0 HA LYS A 160 -0.969 -2.322 1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.383 -3.260 -0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.438 -4.139 0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.904 -4.635 0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.214 -3.419 -0.383 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.419 -4.887 -1.778 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -0.974 -6.152 -0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.318 -5.727 -1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.868 -4.312 -2.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.251 -6.207 -3.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.623 -5.733 -3.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.060 -7.103 -2.838 1.00 0.00 H new ATOM 592 N CYS A 161 1.542 -2.156 2.534 1.00 0.00 N ATOM 593 CA CYS A 161 2.922 -1.921 2.912 1.00 0.00 C ATOM 594 C CYS A 161 3.835 -2.288 1.739 1.00 0.00 C ATOM 595 O CYS A 161 3.797 -3.410 1.241 1.00 0.00 O ATOM 596 CB CYS A 161 3.194 -2.773 4.151 1.00 0.00 C ATOM 597 SG CYS A 161 4.932 -2.720 4.613 1.00 0.00 S ATOM 0 H CYS A 161 1.038 -2.769 3.175 1.00 0.00 H new ATOM 0 HA CYS A 161 3.116 -0.875 3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.584 -2.417 4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.898 -3.804 3.958 1.00 0.00 H new ATOM 0 HG CYS A 161 5.036 -2.706 5.909 1.00 0.00 H new ATOM 602 N HIS A 162 4.670 -1.345 1.297 1.00 0.00 N ATOM 603 CA HIS A 162 5.622 -1.545 0.207 1.00 0.00 C ATOM 604 C HIS A 162 6.743 -2.502 0.617 1.00 0.00 C ATOM 605 O HIS A 162 7.751 -2.614 -0.085 1.00 0.00 O ATOM 606 CB HIS A 162 6.211 -0.186 -0.196 1.00 0.00 C ATOM 607 CG HIS A 162 5.301 0.660 -1.034 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.391 0.183 -1.987 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.241 2.021 -0.999 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.813 1.281 -2.501 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.301 2.393 -1.927 1.00 0.00 N ATOM 0 H HIS A 162 4.703 -0.406 1.694 1.00 0.00 H new ATOM 0 HA HIS A 162 5.099 -1.991 -0.639 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.470 0.366 0.707 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.138 -0.354 -0.744 1.00 0.00 H new ATOM 0 HD2 HIS A 162 5.819 2.677 -0.366 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.057 1.271 -3.272 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.021 3.350 -2.144 1.00 0.00 H new ATOM 619 N PHE A 163 6.574 -3.187 1.751 1.00 0.00 N ATOM 620 CA PHE A 163 7.641 -3.960 2.362 1.00 0.00 C ATOM 621 C PHE A 163 7.197 -5.375 2.731 1.00 0.00 C ATOM 622 O PHE A 163 7.998 -6.307 2.642 1.00 0.00 O ATOM 623 CB PHE A 163 8.029 -3.197 3.610 1.00 0.00 C ATOM 624 CG PHE A 163 9.420 -3.433 4.128 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.716 -4.608 4.834 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.403 -2.462 3.918 1.00 0.00 C ATOM 627 CE1 PHE A 163 11.020 -4.813 5.308 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.691 -2.651 4.423 1.00 0.00 C ATOM 629 CZ PHE A 163 12.005 -3.831 5.101 1.00 0.00 C ATOM 0 H PHE A 163 5.693 -3.217 2.265 1.00 0.00 H new ATOM 0 HA PHE A 163 8.471 -4.079 1.665 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.915 -2.132 3.409 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.322 -3.450 4.400 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.948 -5.347 5.011 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.166 -1.565 3.365 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.267 -5.725 5.832 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.442 -1.887 4.290 1.00 0.00 H new ATOM 0 HZ PHE A 163 13.008 -3.990 5.468 1.00 0.00 H new ATOM 639 N CYS A 164 5.934 -5.537 3.140 1.00 0.00 N ATOM 640 CA CYS A 164 5.386 -6.854 3.451 1.00 0.00 C ATOM 641 C CYS A 164 4.001 -7.051 2.822 1.00 0.00 C ATOM 642 O CYS A 164 3.364 -8.087 3.018 1.00 0.00 O ATOM 643 CB CYS A 164 5.301 -6.985 4.961 1.00 0.00 C ATOM 644 SG CYS A 164 4.024 -5.847 5.531 1.00 0.00 S ATOM 0 H CYS A 164 5.274 -4.769 3.262 1.00 0.00 H new ATOM 0 HA CYS A 164 6.038 -7.622 3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.057 -8.009 5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.260 -6.747 5.421 1.00 0.00 H new ATOM 0 HG CYS A 164 4.383 -4.625 5.269 1.00 0.00 H new ATOM 649 N GLN A 165 3.550 -6.047 2.069 1.00 0.00 N ATOM 650 CA GLN A 165 2.247 -5.985 1.413 1.00 0.00 C ATOM 651 C GLN A 165 1.068 -6.082 2.383 1.00 0.00 C ATOM 652 O GLN A 165 -0.026 -6.467 1.985 1.00 0.00 O ATOM 653 CB GLN A 165 2.155 -6.982 0.259 1.00 0.00 C ATOM 654 CG GLN A 165 3.112 -6.596 -0.873 1.00 0.00 C ATOM 655 CD GLN A 165 4.574 -6.834 -0.510 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.004 -7.975 -0.364 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.343 -5.759 -0.359 1.00 0.00 N ATOM 0 H GLN A 165 4.113 -5.215 1.892 1.00 0.00 H new ATOM 0 HA GLN A 165 2.166 -4.987 0.982 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.394 -7.983 0.618 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.133 -7.015 -0.118 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.865 -7.171 -1.765 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.970 -5.544 -1.122 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.948 -4.827 -0.489 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.327 -5.866 -0.113 1.00 0.00 H new ATOM 666 N SER A 166 1.280 -5.735 3.658 1.00 0.00 N ATOM 667 CA SER A 166 0.212 -5.704 4.646 1.00 0.00 C ATOM 668 C SER A 166 -0.496 -4.350 4.622 1.00 0.00 C ATOM 669 O SER A 166 0.113 -3.327 4.933 1.00 0.00 O ATOM 670 CB SER A 166 0.814 -5.915 6.031 1.00 0.00 C ATOM 671 OG SER A 166 1.456 -7.172 6.095 1.00 0.00 O ATOM 0 H SER A 166 2.194 -5.470 4.026 1.00 0.00 H new ATOM 0 HA SER A 166 -0.508 -6.489 4.415 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.528 -5.121 6.250 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.032 -5.858 6.788 1.00 0.00 H new ATOM 0 HG SER A 166 2.425 -7.042 6.156 1.00 0.00 H new ATOM 677 N ILE A 167 -1.781 -4.337 4.258 1.00 0.00 N ATOM 678 CA ILE A 167 -2.624 -3.145 4.334 1.00 0.00 C ATOM 679 C ILE A 167 -2.871 -2.728 5.779 1.00 0.00 C ATOM 680 O ILE A 167 -3.257 -1.592 6.040 1.00 0.00 O ATOM 681 CB ILE A 167 -3.973 -3.417 3.670 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.665 -4.601 4.362 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.757 -3.706 2.189 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.757 -5.209 3.492 1.00 0.00 C ATOM 0 H ILE A 167 -2.267 -5.159 3.900 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.100 -2.340 3.818 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.615 -2.542 3.767 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.925 -5.364 4.602 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.096 -4.268 5.306 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.718 -3.901 1.712 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.285 -2.845 1.715 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.114 -4.579 2.079 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.220 -6.043 4.019 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.512 -4.453 3.274 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.322 -5.567 2.559 1.00 0.00 H new ATOM 696 N SER A 168 -2.644 -3.652 6.711 1.00 0.00 N ATOM 697 CA SER A 168 -2.726 -3.412 8.141 1.00 0.00 C ATOM 698 C SER A 168 -1.998 -2.126 8.506 1.00 0.00 C ATOM 699 O SER A 168 -2.533 -1.288 9.230 1.00 0.00 O ATOM 700 CB SER A 168 -2.187 -4.627 8.889 1.00 0.00 C ATOM 701 OG SER A 168 -2.288 -4.414 10.281 1.00 0.00 O ATOM 0 H SER A 168 -2.391 -4.613 6.480 1.00 0.00 H new ATOM 0 HA SER A 168 -3.766 -3.275 8.439 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.748 -5.518 8.606 1.00 0.00 H new ATOM 0 HB3 SER A 168 -1.147 -4.804 8.613 1.00 0.00 H new ATOM 0 HG SER A 168 -1.942 -5.197 10.758 1.00 0.00 H new ATOM 707 N HIS A 169 -0.770 -1.986 8.002 1.00 0.00 N ATOM 708 CA HIS A 169 0.104 -0.854 8.270 1.00 0.00 C ATOM 709 C HIS A 169 0.691 -0.332 6.963 1.00 0.00 C ATOM 710 O HIS A 169 0.177 -0.610 5.883 1.00 0.00 O ATOM 711 CB HIS A 169 1.204 -1.292 9.238 1.00 0.00 C ATOM 712 CG HIS A 169 1.978 -2.491 8.749 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.832 -3.789 9.175 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.967 -2.501 7.801 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.714 -4.552 8.505 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.436 -3.808 7.654 1.00 0.00 N ATOM 0 H HIS A 169 -0.350 -2.677 7.381 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.462 -0.043 8.729 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.893 -0.462 9.396 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.758 -1.524 10.205 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.325 -1.640 7.257 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.826 -5.618 8.635 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.175 -4.130 7.029 1.00 0.00 H new ATOM 724 N MET A 170 1.778 0.434 7.066 1.00 0.00 N ATOM 725 CA MET A 170 2.501 0.966 5.927 1.00 0.00 C ATOM 726 C MET A 170 3.973 0.617 6.105 1.00 0.00 C ATOM 727 O MET A 170 4.391 0.287 7.213 1.00 0.00 O ATOM 728 CB MET A 170 2.364 2.487 5.920 1.00 0.00 C ATOM 729 CG MET A 170 0.928 2.970 5.708 1.00 0.00 C ATOM 730 SD MET A 170 0.519 3.395 3.994 1.00 0.00 S ATOM 731 CE MET A 170 0.461 1.755 3.229 1.00 0.00 C ATOM 0 H MET A 170 2.182 0.703 7.963 1.00 0.00 H new ATOM 0 HA MET A 170 2.110 0.552 4.998 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.736 2.882 6.866 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.997 2.897 5.133 1.00 0.00 H new ATOM 0 HG2 MET A 170 0.243 2.193 6.049 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.756 3.844 6.336 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.153 1.795 2.329 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.471 1.441 2.965 1.00 0.00 H new ATOM 0 HE3 MET A 170 0.030 1.041 3.931 1.00 0.00 H new ATOM 741 N VAL A 171 4.772 0.684 5.043 1.00 0.00 N ATOM 742 CA VAL A 171 6.209 0.505 5.182 1.00 0.00 C ATOM 743 C VAL A 171 6.739 1.536 6.164 1.00 0.00 C ATOM 744 O VAL A 171 7.795 1.349 6.765 1.00 0.00 O ATOM 745 CB VAL A 171 6.906 0.664 3.840 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.904 2.130 3.428 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.355 0.227 3.917 1.00 0.00 C ATOM 0 H VAL A 171 4.452 0.859 4.090 1.00 0.00 H new ATOM 0 HA VAL A 171 6.409 -0.501 5.550 1.00 0.00 H new ATOM 0 HB VAL A 171 6.368 0.046 3.121 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.405 2.238 2.466 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.876 2.483 3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.430 2.720 4.179 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.825 0.353 2.942 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.880 0.835 4.654 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.404 -0.822 4.211 1.00 0.00 H new ATOM 757 N ALA A 172 5.987 2.627 6.318 1.00 0.00 N ATOM 758 CA ALA A 172 6.328 3.685 7.231 1.00 0.00 C ATOM 759 C ALA A 172 6.277 3.204 8.680 1.00 0.00 C ATOM 760 O ALA A 172 6.676 3.918 9.598 1.00 0.00 O ATOM 761 CB ALA A 172 5.345 4.826 7.031 1.00 0.00 C ATOM 0 H ALA A 172 5.122 2.789 5.803 1.00 0.00 H new ATOM 0 HA ALA A 172 7.346 4.017 7.029 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.587 5.639 7.715 1.00 0.00 H new ATOM 0 HB2 ALA A 172 5.408 5.185 6.004 1.00 0.00 H new ATOM 0 HB3 ALA A 172 4.333 4.474 7.230 1.00 0.00 H new ATOM 767 N SER A 173 5.777 1.982 8.864 1.00 0.00 N ATOM 768 CA SER A 173 5.578 1.365 10.164 1.00 0.00 C ATOM 769 C SER A 173 5.778 -0.145 10.103 1.00 0.00 C ATOM 770 O SER A 173 5.432 -0.839 11.054 1.00 0.00 O ATOM 771 CB SER A 173 4.148 1.660 10.617 1.00 0.00 C ATOM 772 OG SER A 173 4.075 1.654 12.028 1.00 0.00 O ATOM 0 H SER A 173 5.493 1.383 8.089 1.00 0.00 H new ATOM 0 HA SER A 173 6.308 1.773 10.863 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.829 2.629 10.233 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.467 0.914 10.207 1.00 0.00 H new ATOM 0 HG SER A 173 4.484 0.833 12.373 1.00 0.00 H new ATOM 778 N CYS A 174 6.332 -0.665 8.998 1.00 0.00 N ATOM 779 CA CYS A 174 6.453 -2.112 8.830 1.00 0.00 C ATOM 780 C CYS A 174 7.124 -2.749 10.053 1.00 0.00 C ATOM 781 O CYS A 174 8.152 -2.257 10.519 1.00 0.00 O ATOM 782 CB CYS A 174 7.217 -2.460 7.552 1.00 0.00 C ATOM 783 SG CYS A 174 6.918 -4.197 7.139 1.00 0.00 S ATOM 0 H CYS A 174 6.696 -0.112 8.222 1.00 0.00 H new ATOM 0 HA CYS A 174 5.447 -2.521 8.740 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.893 -1.817 6.733 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.284 -2.285 7.692 1.00 0.00 H new ATOM 0 HG CYS A 174 6.120 -4.268 6.116 1.00 0.00 H new ATOM 788 N PRO A 175 6.566 -3.843 10.591 1.00 0.00 N ATOM 789 CA PRO A 175 7.135 -4.552 11.720 1.00 0.00 C ATOM 790 C PRO A 175 8.369 -5.340 11.291 1.00 0.00 C ATOM 791 O PRO A 175 9.129 -5.801 12.143 1.00 0.00 O ATOM 792 CB PRO A 175 6.026 -5.489 12.192 1.00 0.00 C ATOM 793 CG PRO A 175 5.270 -5.796 10.899 1.00 0.00 C ATOM 794 CD PRO A 175 5.343 -4.473 10.148 1.00 0.00 C ATOM 0 HA PRO A 175 7.462 -3.877 12.511 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.428 -6.393 12.650 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.383 -5.014 12.933 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.737 -6.606 10.339 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.240 -6.095 11.093 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.353 -4.634 9.070 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.478 -3.848 10.369 1.00 0.00 H new ATOM 802 N LEU A 176 8.574 -5.501 9.977 1.00 0.00 N ATOM 803 CA LEU A 176 9.716 -6.242 9.475 1.00 0.00 C ATOM 804 C LEU A 176 10.931 -5.343 9.369 1.00 0.00 C ATOM 805 O LEU A 176 12.007 -5.704 9.836 1.00 0.00 O ATOM 806 CB LEU A 176 9.387 -6.783 8.089 1.00 0.00 C ATOM 807 CG LEU A 176 8.096 -7.594 8.086 1.00 0.00 C ATOM 808 CD1 LEU A 176 7.935 -8.180 6.696 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.169 -8.714 9.117 1.00 0.00 C ATOM 0 H LEU A 176 7.961 -5.126 9.253 1.00 0.00 H new ATOM 0 HA LEU A 176 9.935 -7.057 10.165 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.296 -5.953 7.388 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.209 -7.408 7.739 1.00 0.00 H new ATOM 0 HG LEU A 176 7.247 -6.960 8.342 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.019 -8.769 6.653 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.882 -7.373 5.965 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.789 -8.819 6.469 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.240 -9.283 9.102 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.003 -9.374 8.879 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.317 -8.287 10.109 1.00 0.00 H new ATOM 821 N LYS A 177 10.774 -4.166 8.756 1.00 0.00 N ATOM 822 CA LYS A 177 11.900 -3.271 8.559 1.00 0.00 C ATOM 823 C LYS A 177 12.564 -2.919 9.879 1.00 0.00 C ATOM 824 O LYS A 177 13.683 -2.426 9.887 1.00 0.00 O ATOM 825 CB LYS A 177 11.466 -2.023 7.811 1.00 0.00 C ATOM 826 CG LYS A 177 10.662 -1.122 8.730 1.00 0.00 C ATOM 827 CD LYS A 177 10.270 0.172 8.013 1.00 0.00 C ATOM 828 CE LYS A 177 11.460 1.117 7.847 1.00 0.00 C ATOM 829 NZ LYS A 177 11.870 1.700 9.134 1.00 0.00 N ATOM 0 H LYS A 177 9.885 -3.820 8.394 1.00 0.00 H new ATOM 0 HA LYS A 177 12.641 -3.790 7.951 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.340 -1.489 7.439 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.867 -2.299 6.943 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.766 -1.643 9.065 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.246 -0.888 9.620 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.857 -0.067 7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.484 0.675 8.576 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.298 0.575 7.409 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.198 1.915 7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 11.710 2.727 9.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.311 1.276 9.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.880 1.509 9.296 1.00 0.00 H new ATOM 843 N ALA A 178 11.878 -3.170 10.995 1.00 0.00 N ATOM 844 CA ALA A 178 12.406 -2.866 12.309 1.00 0.00 C ATOM 845 C ALA A 178 13.736 -3.565 12.564 1.00 0.00 C ATOM 846 O ALA A 178 14.470 -3.196 13.480 1.00 0.00 O ATOM 847 CB ALA A 178 11.382 -3.312 13.345 1.00 0.00 C ATOM 0 H ALA A 178 10.947 -3.587 11.005 1.00 0.00 H new ATOM 0 HA ALA A 178 12.589 -1.794 12.376 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.757 -3.093 14.345 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.445 -2.778 13.184 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.210 -4.384 13.248 1.00 0.00 H new ATOM 853 N GLN A 179 14.052 -4.576 11.753 1.00 0.00 N ATOM 854 CA GLN A 179 15.323 -5.273 11.826 1.00 0.00 C ATOM 855 C GLN A 179 15.837 -5.609 10.428 1.00 0.00 C ATOM 856 O GLN A 179 16.755 -6.414 10.282 1.00 0.00 O ATOM 857 CB GLN A 179 15.173 -6.514 12.713 1.00 0.00 C ATOM 858 CG GLN A 179 14.023 -7.424 12.264 1.00 0.00 C ATOM 859 CD GLN A 179 12.670 -7.014 12.834 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.582 -6.444 13.919 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.603 -7.300 12.101 1.00 0.00 N ATOM 0 H GLN A 179 13.428 -4.930 11.028 1.00 0.00 H new ATOM 0 HA GLN A 179 16.073 -4.626 12.282 1.00 0.00 H new ATOM 0 HB2 GLN A 179 16.105 -7.079 12.701 1.00 0.00 H new ATOM 0 HB3 GLN A 179 15.003 -6.201 13.743 1.00 0.00 H new ATOM 0 HG2 GLN A 179 13.968 -7.417 11.175 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.241 -8.448 12.566 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.712 -7.774 11.205 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.673 -7.046 12.433 1.00 0.00 H new ATOM 870 N GLN A 180 15.247 -4.995 9.391 1.00 0.00 N ATOM 871 CA GLN A 180 15.623 -5.232 8.001 1.00 0.00 C ATOM 872 C GLN A 180 15.987 -3.915 7.311 1.00 0.00 C ATOM 873 O GLN A 180 16.555 -3.916 6.219 1.00 0.00 O ATOM 874 CB GLN A 180 14.442 -5.835 7.236 1.00 0.00 C ATOM 875 CG GLN A 180 13.755 -6.993 7.947 1.00 0.00 C ATOM 876 CD GLN A 180 14.414 -8.329 7.641 1.00 0.00 C ATOM 877 OE1 GLN A 180 15.020 -8.948 8.509 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.301 -8.794 6.398 1.00 0.00 N ATOM 0 H GLN A 180 14.492 -4.318 9.501 1.00 0.00 H new ATOM 0 HA GLN A 180 16.476 -5.910 7.999 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.707 -5.052 7.051 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.793 -6.179 6.263 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.774 -6.819 9.023 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.707 -7.030 7.648 1.00 0.00 H new ATOM 0 HE21 GLN A 180 13.791 -8.257 5.697 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.725 -9.687 6.147 1.00 0.00 H new ATOM 887 N GLY A 181 15.644 -2.803 7.955 1.00 0.00 N ATOM 888 CA GLY A 181 15.899 -1.457 7.464 1.00 0.00 C ATOM 889 C GLY A 181 15.274 -0.439 8.420 1.00 0.00 C ATOM 890 O GLY A 181 14.411 0.338 8.006 1.00 0.00 O ATOM 0 H GLY A 181 15.168 -2.816 8.857 1.00 0.00 H new ATOM 0 HA2 GLY A 181 16.972 -1.285 7.383 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.481 -1.338 6.464 1.00 0.00 H new