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 142:sc= -0.139 USER MOD Set 1.2: A 164 CYS SG : rot -58:sc= 1.44 USER MOD Set 1.3: A 166 SER OG : rot 104:sc= 1.22 USER MOD Set 1.4: A 169 HIS : no HD1:sc= -2.62 K(o=-1.3,f=-9.1!) USER MOD Set 1.5: A 174 CYS SG : rot 101:sc= -1.22 USER MOD Set 2.1: A 139 CYS SG : rot 149:sc= 1.16 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.353 K(o=1.7,f=0.73) USER MOD Set 2.3: A 142 CYS SG : rot -61:sc= 1.17 USER MOD Set 2.4: A 147 HIS : no HD1:sc= 0.29 K(o=1.7,f=-6.7!) USER MOD Set 2.5: A 152 CYS SG : rot 124:sc= -1.23! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0706 X(o=-0.071,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=-0.00715 X(o=-0.0071,f=-0.072) USER MOD Single : A 165 GLN : amide:sc= -1.01 X(o=-1,f=-1) USER MOD Single : A 168 SER OG : rot 180:sc= 0 USER MOD Single : A 170 MET CE :methyl 158:sc= -0.292 (180deg=-1.24) USER MOD Single : A 173 SER OG : rot 180:sc= 0 USER MOD Single : A 177 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00112) USER MOD Single : A 179 GLN : amide:sc= -0.229 K(o=-0.23,f=-1.6) USER MOD Single : A 180 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.128 3.420 -9.199 1.00 0.00 N ATOM 258 CA CYS A 139 -0.297 3.708 -9.255 1.00 0.00 C ATOM 259 C CYS A 139 -0.916 3.640 -7.858 1.00 0.00 C ATOM 260 O CYS A 139 -0.979 2.578 -7.241 1.00 0.00 O ATOM 261 CB CYS A 139 -0.953 2.729 -10.237 1.00 0.00 C ATOM 262 SG CYS A 139 -2.743 2.688 -10.015 1.00 0.00 S ATOM 0 HA CYS A 139 -0.467 4.723 -9.614 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.717 3.022 -11.260 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.542 1.730 -10.089 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.316 2.445 -11.156 1.00 0.00 H new ATOM 267 N TYR A 140 -1.379 4.792 -7.367 1.00 0.00 N ATOM 268 CA TYR A 140 -2.026 4.928 -6.069 1.00 0.00 C ATOM 269 C TYR A 140 -3.390 4.237 -6.030 1.00 0.00 C ATOM 270 O TYR A 140 -4.132 4.411 -5.067 1.00 0.00 O ATOM 271 CB TYR A 140 -2.186 6.420 -5.746 1.00 0.00 C ATOM 272 CG TYR A 140 -0.970 7.055 -5.106 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.238 7.120 -5.811 1.00 0.00 C ATOM 274 CD2 TYR A 140 -1.060 7.592 -3.814 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.360 7.722 -5.236 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.059 8.201 -3.234 1.00 0.00 C ATOM 277 CZ TYR A 140 1.274 8.274 -3.943 1.00 0.00 C ATOM 278 OH TYR A 140 2.358 8.877 -3.377 1.00 0.00 O ATOM 0 H TYR A 140 -1.311 5.673 -7.876 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.398 4.442 -5.323 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.419 6.956 -6.666 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -3.039 6.546 -5.080 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.303 6.702 -6.805 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.990 7.536 -3.268 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.291 7.764 -5.782 1.00 0.00 H new ATOM 0 HE2 TYR A 140 -0.009 8.616 -2.239 1.00 0.00 H new ATOM 0 HH TYR A 140 2.122 9.203 -2.483 1.00 0.00 H new ATOM 288 N ASN A 141 -3.739 3.461 -7.060 1.00 0.00 N ATOM 289 CA ASN A 141 -5.013 2.769 -7.095 1.00 0.00 C ATOM 290 C ASN A 141 -4.836 1.253 -7.139 1.00 0.00 C ATOM 291 O ASN A 141 -5.663 0.544 -6.574 1.00 0.00 O ATOM 292 CB ASN A 141 -5.812 3.292 -8.287 1.00 0.00 C ATOM 293 CG ASN A 141 -7.217 2.719 -8.320 1.00 0.00 C ATOM 294 OD1 ASN A 141 -8.142 3.310 -7.773 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.390 1.571 -8.954 1.00 0.00 N ATOM 0 H ASN A 141 -3.150 3.301 -7.878 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.564 2.972 -6.177 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.864 4.380 -8.240 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.294 3.037 -9.212 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.317 1.148 -9.000 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.596 1.109 -9.397 1.00 0.00 H new ATOM 302 N CYS A 142 -3.786 0.753 -7.802 1.00 0.00 N ATOM 303 CA CYS A 142 -3.556 -0.679 -7.903 1.00 0.00 C ATOM 304 C CYS A 142 -2.165 -1.069 -7.414 1.00 0.00 C ATOM 305 O CYS A 142 -1.989 -2.108 -6.778 1.00 0.00 O ATOM 306 CB CYS A 142 -3.816 -1.101 -9.348 1.00 0.00 C ATOM 307 SG CYS A 142 -2.407 -0.700 -10.394 1.00 0.00 S ATOM 0 H CYS A 142 -3.086 1.326 -8.274 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.244 -1.213 -7.248 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -4.012 -2.172 -9.389 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.708 -0.599 -9.723 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.213 0.585 -10.387 1.00 0.00 H new ATOM 312 N GLY A 143 -1.179 -0.223 -7.727 1.00 0.00 N ATOM 313 CA GLY A 143 0.214 -0.447 -7.378 1.00 0.00 C ATOM 314 C GLY A 143 1.061 -0.752 -8.612 1.00 0.00 C ATOM 315 O GLY A 143 2.202 -1.189 -8.481 1.00 0.00 O ATOM 0 H GLY A 143 -1.335 0.646 -8.237 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.609 0.435 -6.873 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.284 -1.276 -6.674 1.00 0.00 H new ATOM 319 N GLY A 144 0.508 -0.521 -9.809 1.00 0.00 N ATOM 320 CA GLY A 144 1.197 -0.759 -11.069 1.00 0.00 C ATOM 321 C GLY A 144 2.144 0.377 -11.420 1.00 0.00 C ATOM 322 O GLY A 144 2.055 1.465 -10.870 1.00 0.00 O ATOM 0 H GLY A 144 -0.439 -0.160 -9.924 1.00 0.00 H new ATOM 0 HA2 GLY A 144 1.757 -1.692 -11.006 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.464 -0.880 -11.867 1.00 0.00 H new ATOM 326 N LEU A 145 3.070 0.132 -12.351 1.00 0.00 N ATOM 327 CA LEU A 145 4.110 1.092 -12.696 1.00 0.00 C ATOM 328 C LEU A 145 3.945 1.585 -14.126 1.00 0.00 C ATOM 329 O LEU A 145 4.430 2.654 -14.474 1.00 0.00 O ATOM 330 CB LEU A 145 5.509 0.481 -12.559 1.00 0.00 C ATOM 331 CG LEU A 145 5.534 -1.048 -12.578 1.00 0.00 C ATOM 332 CD1 LEU A 145 6.942 -1.519 -12.925 1.00 0.00 C ATOM 333 CD2 LEU A 145 5.189 -1.583 -11.187 1.00 0.00 C ATOM 0 H LEU A 145 3.116 -0.737 -12.883 1.00 0.00 H new ATOM 0 HA LEU A 145 4.007 1.924 -12.000 1.00 0.00 H new ATOM 0 HB2 LEU A 145 6.136 0.853 -13.370 1.00 0.00 H new ATOM 0 HB3 LEU A 145 5.954 0.828 -11.627 1.00 0.00 H new ATOM 0 HG LEU A 145 4.813 -1.409 -13.312 1.00 0.00 H new ATOM 0 HD11 LEU A 145 6.968 -2.609 -12.940 1.00 0.00 H new ATOM 0 HD12 LEU A 145 7.223 -1.135 -13.906 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.644 -1.150 -12.177 1.00 0.00 H new ATOM 0 HD21 LEU A 145 5.207 -2.673 -11.202 1.00 0.00 H new ATOM 0 HD22 LEU A 145 5.919 -1.218 -10.465 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.194 -1.240 -10.902 1.00 0.00 H new ATOM 345 N ASP A 146 3.259 0.800 -14.951 1.00 0.00 N ATOM 346 CA ASP A 146 3.052 1.127 -16.349 1.00 0.00 C ATOM 347 C ASP A 146 1.967 2.194 -16.518 1.00 0.00 C ATOM 348 O ASP A 146 1.632 2.569 -17.640 1.00 0.00 O ATOM 349 CB ASP A 146 2.707 -0.177 -17.069 1.00 0.00 C ATOM 350 CG ASP A 146 2.491 0.014 -18.566 1.00 0.00 C ATOM 351 OD1 ASP A 146 3.440 0.497 -19.224 1.00 0.00 O ATOM 352 OD2 ASP A 146 1.387 -0.327 -19.046 1.00 0.00 O ATOM 0 H ASP A 146 2.832 -0.081 -14.664 1.00 0.00 H new ATOM 0 HA ASP A 146 3.952 1.561 -16.784 1.00 0.00 H new ATOM 0 HB2 ASP A 146 3.510 -0.897 -16.911 1.00 0.00 H new ATOM 0 HB3 ASP A 146 1.806 -0.603 -16.628 1.00 0.00 H new ATOM 357 N HIS A 147 1.411 2.692 -15.409 1.00 0.00 N ATOM 358 CA HIS A 147 0.373 3.713 -15.413 1.00 0.00 C ATOM 359 C HIS A 147 0.307 4.393 -14.046 1.00 0.00 C ATOM 360 O HIS A 147 1.169 4.177 -13.195 1.00 0.00 O ATOM 361 CB HIS A 147 -0.971 3.052 -15.733 1.00 0.00 C ATOM 362 CG HIS A 147 -1.345 1.988 -14.734 1.00 0.00 C ATOM 363 ND1 HIS A 147 -0.894 0.689 -14.712 1.00 0.00 N ATOM 364 CD2 HIS A 147 -2.193 2.144 -13.675 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.427 0.090 -13.636 1.00 0.00 C ATOM 366 NE2 HIS A 147 -2.248 0.933 -12.979 1.00 0.00 N ATOM 0 H HIS A 147 1.677 2.389 -14.472 1.00 0.00 H new ATOM 0 HA HIS A 147 0.601 4.467 -16.167 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -1.750 3.814 -15.756 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -0.927 2.611 -16.729 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.728 3.047 -13.420 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -1.226 -0.928 -13.337 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.797 0.729 -12.144 1.00 0.00 H new ATOM 374 N HIS A 148 -0.724 5.217 -13.839 1.00 0.00 N ATOM 375 CA HIS A 148 -0.962 5.908 -12.580 1.00 0.00 C ATOM 376 C HIS A 148 -2.425 5.729 -12.175 1.00 0.00 C ATOM 377 O HIS A 148 -3.233 5.259 -12.971 1.00 0.00 O ATOM 378 CB HIS A 148 -0.618 7.393 -12.738 1.00 0.00 C ATOM 379 CG HIS A 148 0.859 7.658 -12.869 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.434 8.565 -13.756 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.847 7.059 -12.138 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.757 8.509 -13.520 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.029 7.604 -12.565 1.00 0.00 N ATOM 0 H HIS A 148 -1.423 5.422 -14.553 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.329 5.488 -11.798 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -1.129 7.784 -13.618 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -1.002 7.940 -11.877 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.721 6.305 -11.375 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.498 9.108 -14.028 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.957 7.364 -12.217 1.00 0.00 H new ATOM 391 N ALA A 149 -2.769 6.097 -10.942 1.00 0.00 N ATOM 392 CA ALA A 149 -4.100 5.861 -10.396 1.00 0.00 C ATOM 393 C ALA A 149 -5.203 6.485 -11.248 1.00 0.00 C ATOM 394 O ALA A 149 -6.298 5.938 -11.333 1.00 0.00 O ATOM 395 CB ALA A 149 -4.140 6.429 -8.981 1.00 0.00 C ATOM 0 H ALA A 149 -2.133 6.566 -10.297 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.287 4.787 -10.391 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -5.128 6.264 -8.551 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.389 5.931 -8.368 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.932 7.498 -9.012 1.00 0.00 H new ATOM 401 N LYS A 150 -4.913 7.621 -11.881 1.00 0.00 N ATOM 402 CA LYS A 150 -5.855 8.314 -12.749 1.00 0.00 C ATOM 403 C LYS A 150 -6.007 7.645 -14.112 1.00 0.00 C ATOM 404 O LYS A 150 -6.872 8.025 -14.898 1.00 0.00 O ATOM 405 CB LYS A 150 -5.391 9.748 -12.927 1.00 0.00 C ATOM 406 CG LYS A 150 -3.976 9.826 -13.515 1.00 0.00 C ATOM 407 CD LYS A 150 -3.321 11.148 -13.127 1.00 0.00 C ATOM 408 CE LYS A 150 -3.025 11.136 -11.626 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.533 12.447 -11.165 1.00 0.00 N ATOM 0 H LYS A 150 -4.009 8.087 -11.803 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.835 8.279 -12.273 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -6.085 10.275 -13.582 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.412 10.258 -11.964 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.376 8.993 -13.150 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -4.019 9.737 -14.601 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.399 11.291 -13.691 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.979 11.981 -13.374 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -3.929 10.871 -11.077 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.282 10.369 -11.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.341 12.406 -10.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.657 12.687 -11.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.253 13.174 -11.354 1.00 0.00 H new ATOM 423 N GLU A 151 -5.163 6.652 -14.379 1.00 0.00 N ATOM 424 CA GLU A 151 -5.241 5.847 -15.592 1.00 0.00 C ATOM 425 C GLU A 151 -5.514 4.381 -15.275 1.00 0.00 C ATOM 426 O GLU A 151 -5.618 3.559 -16.189 1.00 0.00 O ATOM 427 CB GLU A 151 -3.950 5.968 -16.410 1.00 0.00 C ATOM 428 CG GLU A 151 -3.463 7.411 -16.504 1.00 0.00 C ATOM 429 CD GLU A 151 -2.476 7.590 -17.657 1.00 0.00 C ATOM 430 OE1 GLU A 151 -1.666 6.669 -17.893 1.00 0.00 O ATOM 431 OE2 GLU A 151 -2.548 8.664 -18.299 1.00 0.00 O ATOM 0 H GLU A 151 -4.402 6.383 -13.756 1.00 0.00 H new ATOM 0 HA GLU A 151 -6.074 6.231 -16.181 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -3.174 5.353 -15.955 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -4.119 5.577 -17.413 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -4.315 8.076 -16.645 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.986 7.698 -15.567 1.00 0.00 H new ATOM 438 N CYS A 152 -5.633 4.044 -13.987 1.00 0.00 N ATOM 439 CA CYS A 152 -5.940 2.690 -13.556 1.00 0.00 C ATOM 440 C CYS A 152 -7.320 2.271 -14.066 1.00 0.00 C ATOM 441 O CYS A 152 -8.113 3.120 -14.481 1.00 0.00 O ATOM 442 CB CYS A 152 -5.847 2.618 -12.033 1.00 0.00 C ATOM 443 SG CYS A 152 -5.420 0.926 -11.557 1.00 0.00 S ATOM 0 H CYS A 152 -5.518 4.706 -13.220 1.00 0.00 H new ATOM 0 HA CYS A 152 -5.218 1.990 -13.977 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.093 3.315 -11.667 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.796 2.909 -11.582 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.341 0.938 -10.831 1.00 0.00 H new ATOM 570 N LYS A 160 -1.267 -1.268 0.287 1.00 0.00 N ATOM 571 CA LYS A 160 -0.528 -2.184 1.133 1.00 0.00 C ATOM 572 C LYS A 160 0.809 -1.580 1.539 1.00 0.00 C ATOM 573 O LYS A 160 1.268 -0.603 0.951 1.00 0.00 O ATOM 574 CB LYS A 160 -0.253 -3.468 0.355 1.00 0.00 C ATOM 575 CG LYS A 160 -1.539 -4.228 0.024 1.00 0.00 C ATOM 576 CD LYS A 160 -1.311 -5.157 -1.169 1.00 0.00 C ATOM 577 CE LYS A 160 -2.534 -5.087 -2.081 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.322 -5.869 -3.310 1.00 0.00 N ATOM 0 HA LYS A 160 -1.120 -2.386 2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.272 -3.226 -0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.407 -4.110 0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.861 -4.808 0.889 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.339 -3.523 -0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.415 -4.860 -1.714 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.152 -6.180 -0.827 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.409 -5.465 -1.552 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.741 -4.048 -2.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.167 -5.805 -3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.501 -5.491 -3.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.148 -6.864 -3.063 1.00 0.00 H new ATOM 592 N CYS A 161 1.428 -2.179 2.556 1.00 0.00 N ATOM 593 CA CYS A 161 2.784 -1.868 2.966 1.00 0.00 C ATOM 594 C CYS A 161 3.747 -2.146 1.808 1.00 0.00 C ATOM 595 O CYS A 161 3.742 -3.243 1.247 1.00 0.00 O ATOM 596 CB CYS A 161 3.080 -2.739 4.188 1.00 0.00 C ATOM 597 SG CYS A 161 4.806 -2.617 4.713 1.00 0.00 S ATOM 0 H CYS A 161 0.989 -2.904 3.123 1.00 0.00 H new ATOM 0 HA CYS A 161 2.907 -0.817 3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.430 -2.441 5.011 1.00 0.00 H new ATOM 0 HB3 CYS A 161 2.845 -3.778 3.957 1.00 0.00 H new ATOM 0 HG CYS A 161 4.867 -2.634 6.011 1.00 0.00 H new ATOM 602 N HIS A 162 4.571 -1.166 1.439 1.00 0.00 N ATOM 603 CA HIS A 162 5.569 -1.307 0.387 1.00 0.00 C ATOM 604 C HIS A 162 6.667 -2.295 0.782 1.00 0.00 C ATOM 605 O HIS A 162 7.682 -2.392 0.091 1.00 0.00 O ATOM 606 CB HIS A 162 6.204 0.055 0.104 1.00 0.00 C ATOM 607 CG HIS A 162 5.323 1.021 -0.639 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.352 0.677 -1.574 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.369 2.383 -0.512 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.849 1.844 -2.004 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.436 2.882 -1.385 1.00 0.00 N ATOM 0 H HIS A 162 4.562 -0.241 1.870 1.00 0.00 H new ATOM 0 HA HIS A 162 5.068 -1.689 -0.502 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.497 0.507 1.052 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.117 -0.098 -0.471 1.00 0.00 H new ATOM 0 HD2 HIS A 162 6.011 2.951 0.144 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.074 1.937 -2.750 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.225 3.868 -1.537 1.00 0.00 H new ATOM 619 N PHE A 163 6.487 -3.023 1.885 1.00 0.00 N ATOM 620 CA PHE A 163 7.560 -3.800 2.476 1.00 0.00 C ATOM 621 C PHE A 163 7.161 -5.233 2.791 1.00 0.00 C ATOM 622 O PHE A 163 7.970 -6.147 2.632 1.00 0.00 O ATOM 623 CB PHE A 163 7.913 -3.075 3.759 1.00 0.00 C ATOM 624 CG PHE A 163 9.327 -3.256 4.225 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.684 -4.419 4.915 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.272 -2.253 3.971 1.00 0.00 C ATOM 627 CE1 PHE A 163 11.011 -4.578 5.345 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.589 -2.407 4.415 1.00 0.00 C ATOM 629 CZ PHE A 163 11.960 -3.572 5.093 1.00 0.00 C ATOM 0 H PHE A 163 5.600 -3.086 2.384 1.00 0.00 H new ATOM 0 HA PHE A 163 8.392 -3.877 1.776 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.727 -2.010 3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.241 -3.415 4.547 1.00 0.00 H new ATOM 0 HD1 PHE A 163 8.949 -5.185 5.114 1.00 0.00 H new ATOM 0 HD2 PHE A 163 9.984 -1.362 3.433 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.303 -5.475 5.871 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.316 -1.629 4.235 1.00 0.00 H new ATOM 0 HZ PHE A 163 12.980 -3.700 5.425 1.00 0.00 H new ATOM 639 N CYS A 164 5.917 -5.431 3.239 1.00 0.00 N ATOM 640 CA CYS A 164 5.400 -6.758 3.532 1.00 0.00 C ATOM 641 C CYS A 164 4.015 -6.957 2.916 1.00 0.00 C ATOM 642 O CYS A 164 3.379 -7.991 3.125 1.00 0.00 O ATOM 643 CB CYS A 164 5.355 -6.912 5.041 1.00 0.00 C ATOM 644 SG CYS A 164 4.072 -5.814 5.663 1.00 0.00 S ATOM 0 H CYS A 164 5.250 -4.678 3.405 1.00 0.00 H new ATOM 0 HA CYS A 164 6.048 -7.519 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.140 -7.945 5.314 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.320 -6.660 5.480 1.00 0.00 H new ATOM 0 HG CYS A 164 4.338 -4.592 5.310 1.00 0.00 H new ATOM 649 N GLN A 165 3.567 -5.954 2.160 1.00 0.00 N ATOM 650 CA GLN A 165 2.268 -5.885 1.512 1.00 0.00 C ATOM 651 C GLN A 165 1.096 -6.066 2.479 1.00 0.00 C ATOM 652 O GLN A 165 0.006 -6.461 2.066 1.00 0.00 O ATOM 653 CB GLN A 165 2.196 -6.830 0.313 1.00 0.00 C ATOM 654 CG GLN A 165 3.133 -6.381 -0.817 1.00 0.00 C ATOM 655 CD GLN A 165 4.605 -6.561 -0.474 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.083 -7.688 -0.373 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.329 -5.458 -0.287 1.00 0.00 N ATOM 0 H GLN A 165 4.135 -5.127 1.977 1.00 0.00 H new ATOM 0 HA GLN A 165 2.163 -4.869 1.132 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.462 -7.839 0.628 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.172 -6.871 -0.058 1.00 0.00 H new ATOM 0 HG2 GLN A 165 2.904 -6.948 -1.719 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.944 -5.332 -1.043 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.894 -4.540 -0.380 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.319 -5.531 -0.051 1.00 0.00 H new ATOM 666 N SER A 166 1.303 -5.778 3.767 1.00 0.00 N ATOM 667 CA SER A 166 0.247 -5.860 4.761 1.00 0.00 C ATOM 668 C SER A 166 -0.550 -4.555 4.788 1.00 0.00 C ATOM 669 O SER A 166 -0.033 -3.534 5.227 1.00 0.00 O ATOM 670 CB SER A 166 0.878 -6.093 6.135 1.00 0.00 C ATOM 671 OG SER A 166 1.617 -7.300 6.135 1.00 0.00 O ATOM 0 H SER A 166 2.205 -5.484 4.141 1.00 0.00 H new ATOM 0 HA SER A 166 -0.424 -6.682 4.510 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.531 -5.258 6.390 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.101 -6.134 6.898 1.00 0.00 H new ATOM 0 HG SER A 166 2.574 -7.097 6.079 1.00 0.00 H new ATOM 677 N ILE A 167 -1.801 -4.587 4.320 1.00 0.00 N ATOM 678 CA ILE A 167 -2.708 -3.438 4.389 1.00 0.00 C ATOM 679 C ILE A 167 -2.964 -3.006 5.826 1.00 0.00 C ATOM 680 O ILE A 167 -3.383 -1.879 6.066 1.00 0.00 O ATOM 681 CB ILE A 167 -4.045 -3.791 3.745 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.663 -5.019 4.432 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.808 -4.063 2.265 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.707 -5.704 3.552 1.00 0.00 C ATOM 0 H ILE A 167 -2.214 -5.411 3.882 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.230 -2.616 3.856 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.744 -2.963 3.859 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.875 -5.730 4.680 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.124 -4.715 5.371 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.753 -4.318 1.786 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.390 -3.173 1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.110 -4.893 2.155 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.117 -6.566 4.078 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.509 -5.002 3.326 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.241 -6.033 2.623 1.00 0.00 H new ATOM 696 N SER A 168 -2.707 -3.910 6.773 1.00 0.00 N ATOM 697 CA SER A 168 -2.807 -3.658 8.197 1.00 0.00 C ATOM 698 C SER A 168 -2.131 -2.333 8.535 1.00 0.00 C ATOM 699 O SER A 168 -2.707 -1.495 9.227 1.00 0.00 O ATOM 700 CB SER A 168 -2.216 -4.834 8.962 1.00 0.00 C ATOM 701 OG SER A 168 -2.276 -4.608 10.355 1.00 0.00 O ATOM 0 H SER A 168 -2.416 -4.863 6.556 1.00 0.00 H new ATOM 0 HA SER A 168 -3.851 -3.568 8.496 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.760 -5.745 8.713 1.00 0.00 H new ATOM 0 HB3 SER A 168 -1.180 -4.988 8.658 1.00 0.00 H new ATOM 0 HG SER A 168 -1.893 -5.376 10.828 1.00 0.00 H new ATOM 707 N HIS A 169 -0.900 -2.156 8.046 1.00 0.00 N ATOM 708 CA HIS A 169 -0.081 -0.990 8.327 1.00 0.00 C ATOM 709 C HIS A 169 0.499 -0.440 7.026 1.00 0.00 C ATOM 710 O HIS A 169 0.046 -0.773 5.932 1.00 0.00 O ATOM 711 CB HIS A 169 1.027 -1.377 9.312 1.00 0.00 C ATOM 712 CG HIS A 169 1.873 -2.534 8.849 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.783 -3.835 9.292 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.871 -2.504 7.912 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.703 -4.558 8.634 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.399 -3.789 7.780 1.00 0.00 N ATOM 0 H HIS A 169 -0.444 -2.834 7.435 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.688 -0.207 8.781 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.670 -0.513 9.480 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.576 -1.630 10.272 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.196 -1.631 7.366 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.862 -5.617 8.773 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.156 -4.083 7.163 1.00 0.00 H new ATOM 724 N MET A 170 1.516 0.408 7.153 1.00 0.00 N ATOM 725 CA MET A 170 2.240 0.984 6.041 1.00 0.00 C ATOM 726 C MET A 170 3.714 0.694 6.251 1.00 0.00 C ATOM 727 O MET A 170 4.136 0.409 7.370 1.00 0.00 O ATOM 728 CB MET A 170 2.021 2.497 6.047 1.00 0.00 C ATOM 729 CG MET A 170 0.559 2.894 5.828 1.00 0.00 C ATOM 730 SD MET A 170 0.133 3.326 4.125 1.00 0.00 S ATOM 731 CE MET A 170 0.204 1.708 3.333 1.00 0.00 C ATOM 0 H MET A 170 1.863 0.717 8.061 1.00 0.00 H new ATOM 0 HA MET A 170 1.899 0.568 5.093 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.363 2.904 6.999 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.635 2.950 5.268 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.078 2.069 6.148 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.328 3.743 6.471 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.390 1.724 2.419 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.239 1.468 3.089 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.194 0.953 4.011 1.00 0.00 H new ATOM 741 N VAL A 171 4.516 0.774 5.192 1.00 0.00 N ATOM 742 CA VAL A 171 5.958 0.631 5.330 1.00 0.00 C ATOM 743 C VAL A 171 6.477 1.658 6.317 1.00 0.00 C ATOM 744 O VAL A 171 7.556 1.498 6.881 1.00 0.00 O ATOM 745 CB VAL A 171 6.627 0.846 3.982 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.566 2.321 3.604 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.089 0.449 4.024 1.00 0.00 C ATOM 0 H VAL A 171 4.193 0.936 4.238 1.00 0.00 H new ATOM 0 HA VAL A 171 6.186 -0.372 5.691 1.00 0.00 H new ATOM 0 HB VAL A 171 6.098 0.230 3.255 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.047 2.469 2.637 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.525 2.638 3.544 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.082 2.912 4.360 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.539 0.614 3.045 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.608 1.052 4.769 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.172 -0.605 4.288 1.00 0.00 H new ATOM 757 N ALA A 172 5.691 2.717 6.513 1.00 0.00 N ATOM 758 CA ALA A 172 6.029 3.787 7.416 1.00 0.00 C ATOM 759 C ALA A 172 6.120 3.277 8.851 1.00 0.00 C ATOM 760 O ALA A 172 6.631 3.965 9.734 1.00 0.00 O ATOM 761 CB ALA A 172 4.977 4.884 7.303 1.00 0.00 C ATOM 0 H ALA A 172 4.797 2.845 6.039 1.00 0.00 H new ATOM 0 HA ALA A 172 7.005 4.190 7.146 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.226 5.698 7.984 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.953 5.261 6.280 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.999 4.479 7.564 1.00 0.00 H new ATOM 767 N SER A 173 5.615 2.062 9.055 1.00 0.00 N ATOM 768 CA SER A 173 5.558 1.432 10.359 1.00 0.00 C ATOM 769 C SER A 173 5.787 -0.076 10.250 1.00 0.00 C ATOM 770 O SER A 173 5.521 -0.787 11.215 1.00 0.00 O ATOM 771 CB SER A 173 4.197 1.706 10.991 1.00 0.00 C ATOM 772 OG SER A 173 4.374 2.045 12.346 1.00 0.00 O ATOM 0 H SER A 173 5.231 1.486 8.306 1.00 0.00 H new ATOM 0 HA SER A 173 6.347 1.849 10.984 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.695 2.517 10.464 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.559 0.826 10.904 1.00 0.00 H new ATOM 0 HG SER A 173 3.502 2.223 12.755 1.00 0.00 H new ATOM 778 N CYS A 174 6.257 -0.567 9.097 1.00 0.00 N ATOM 779 CA CYS A 174 6.400 -2.009 8.911 1.00 0.00 C ATOM 780 C CYS A 174 7.140 -2.629 10.099 1.00 0.00 C ATOM 781 O CYS A 174 8.193 -2.136 10.501 1.00 0.00 O ATOM 782 CB CYS A 174 7.122 -2.336 7.602 1.00 0.00 C ATOM 783 SG CYS A 174 6.871 -4.085 7.221 1.00 0.00 S ATOM 0 H CYS A 174 6.538 0.001 8.298 1.00 0.00 H new ATOM 0 HA CYS A 174 5.400 -2.439 8.855 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.738 -1.714 6.793 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.186 -2.118 7.693 1.00 0.00 H new ATOM 0 HG CYS A 174 5.949 -4.203 6.312 1.00 0.00 H new ATOM 788 N PRO A 175 6.602 -3.710 10.672 1.00 0.00 N ATOM 789 CA PRO A 175 7.220 -4.382 11.797 1.00 0.00 C ATOM 790 C PRO A 175 8.470 -5.126 11.356 1.00 0.00 C ATOM 791 O PRO A 175 9.246 -5.570 12.197 1.00 0.00 O ATOM 792 CB PRO A 175 6.155 -5.351 12.312 1.00 0.00 C ATOM 793 CG PRO A 175 5.356 -5.681 11.049 1.00 0.00 C ATOM 794 CD PRO A 175 5.365 -4.360 10.290 1.00 0.00 C ATOM 0 HA PRO A 175 7.539 -3.683 12.570 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.600 -6.243 12.754 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.529 -4.894 13.078 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.821 -6.481 10.474 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.342 -6.005 11.285 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.323 -4.524 9.213 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.502 -3.749 10.553 1.00 0.00 H new ATOM 802 N LEU A 176 8.669 -5.272 10.041 1.00 0.00 N ATOM 803 CA LEU A 176 9.826 -5.974 9.522 1.00 0.00 C ATOM 804 C LEU A 176 11.003 -5.026 9.371 1.00 0.00 C ATOM 805 O LEU A 176 12.089 -5.312 9.857 1.00 0.00 O ATOM 806 CB LEU A 176 9.502 -6.544 8.149 1.00 0.00 C ATOM 807 CG LEU A 176 8.232 -7.387 8.170 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.042 -7.995 6.786 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.358 -8.494 9.209 1.00 0.00 C ATOM 0 H LEU A 176 8.039 -4.910 9.325 1.00 0.00 H new ATOM 0 HA LEU A 176 10.082 -6.770 10.221 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.385 -5.728 7.436 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.337 -7.153 7.802 1.00 0.00 H new ATOM 0 HG LEU A 176 7.375 -6.766 8.430 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.138 -8.604 6.777 1.00 0.00 H new ATOM 0 HD12 LEU A 176 7.950 -7.198 6.048 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.902 -8.619 6.542 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.446 -9.091 9.217 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.207 -9.131 8.961 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.511 -8.053 10.194 1.00 0.00 H new ATOM 821 N LYS A 177 10.800 -3.887 8.695 1.00 0.00 N ATOM 822 CA LYS A 177 11.892 -2.968 8.415 1.00 0.00 C ATOM 823 C LYS A 177 12.609 -2.544 9.690 1.00 0.00 C ATOM 824 O LYS A 177 13.718 -2.020 9.626 1.00 0.00 O ATOM 825 CB LYS A 177 11.374 -1.746 7.664 1.00 0.00 C ATOM 826 CG LYS A 177 10.622 -0.828 8.608 1.00 0.00 C ATOM 827 CD LYS A 177 10.133 0.427 7.891 1.00 0.00 C ATOM 828 CE LYS A 177 11.248 1.443 7.631 1.00 0.00 C ATOM 829 NZ LYS A 177 11.617 2.170 8.859 1.00 0.00 N ATOM 0 H LYS A 177 9.893 -3.588 8.337 1.00 0.00 H new ATOM 0 HA LYS A 177 12.615 -3.490 7.788 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.207 -1.209 7.211 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.718 -2.061 6.852 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.772 -1.360 9.035 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.271 -0.546 9.437 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.680 0.142 6.941 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.352 0.898 8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.124 0.929 7.235 1.00 0.00 H new ATOM 0 HE3 LYS A 177 10.924 2.153 6.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.363 2.862 8.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 10.783 2.666 9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 11.966 1.496 9.570 1.00 0.00 H new ATOM 843 N ALA A 178 11.972 -2.773 10.837 1.00 0.00 N ATOM 844 CA ALA A 178 12.514 -2.435 12.132 1.00 0.00 C ATOM 845 C ALA A 178 13.878 -3.074 12.372 1.00 0.00 C ATOM 846 O ALA A 178 14.630 -2.629 13.242 1.00 0.00 O ATOM 847 CB ALA A 178 11.524 -2.908 13.184 1.00 0.00 C ATOM 0 H ALA A 178 11.050 -3.206 10.883 1.00 0.00 H new ATOM 0 HA ALA A 178 12.662 -1.356 12.185 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.905 -2.667 14.176 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.566 -2.410 13.032 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.390 -3.986 13.099 1.00 0.00 H new ATOM 853 N GLN A 179 14.191 -4.112 11.596 1.00 0.00 N ATOM 854 CA GLN A 179 15.478 -4.791 11.650 1.00 0.00 C ATOM 855 C GLN A 179 15.899 -5.229 10.247 1.00 0.00 C ATOM 856 O GLN A 179 16.701 -6.158 10.104 1.00 0.00 O ATOM 857 CB GLN A 179 15.414 -5.954 12.646 1.00 0.00 C ATOM 858 CG GLN A 179 14.250 -6.904 12.362 1.00 0.00 C ATOM 859 CD GLN A 179 12.939 -6.437 12.981 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.923 -5.891 14.080 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.833 -6.648 12.275 1.00 0.00 N ATOM 0 H GLN A 179 13.550 -4.506 10.907 1.00 0.00 H new ATOM 0 HA GLN A 179 16.246 -4.107 12.010 1.00 0.00 H new ATOM 0 HB2 GLN A 179 16.350 -6.511 12.610 1.00 0.00 H new ATOM 0 HB3 GLN A 179 15.317 -5.558 13.657 1.00 0.00 H new ATOM 0 HG2 GLN A 179 14.122 -7.002 11.284 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.494 -7.895 12.745 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.888 -7.105 11.365 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.929 -6.353 12.643 1.00 0.00 H new ATOM 870 N GLN A 180 15.364 -4.572 9.213 1.00 0.00 N ATOM 871 CA GLN A 180 15.704 -4.863 7.823 1.00 0.00 C ATOM 872 C GLN A 180 16.025 -3.579 7.058 1.00 0.00 C ATOM 873 O GLN A 180 16.616 -3.633 5.980 1.00 0.00 O ATOM 874 CB GLN A 180 14.519 -5.543 7.135 1.00 0.00 C ATOM 875 CG GLN A 180 13.901 -6.666 7.957 1.00 0.00 C ATOM 876 CD GLN A 180 14.734 -7.940 7.958 1.00 0.00 C ATOM 877 OE1 GLN A 180 15.769 -8.030 7.301 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.277 -8.948 8.695 1.00 0.00 N ATOM 0 H GLN A 180 14.681 -3.822 9.320 1.00 0.00 H new ATOM 0 HA GLN A 180 16.578 -5.515 7.821 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.754 -4.796 6.923 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.847 -5.944 6.176 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.770 -6.325 8.984 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.908 -6.889 7.566 1.00 0.00 H new ATOM 0 HE21 GLN A 180 13.414 -8.840 9.228 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.789 -9.830 8.727 1.00 0.00 H new ATOM 887 N GLY A 181 15.645 -2.427 7.611 1.00 0.00 N ATOM 888 CA GLY A 181 15.877 -1.141 6.967 1.00 0.00 C ATOM 889 C GLY A 181 15.288 0.018 7.761 1.00 0.00 C ATOM 890 O GLY A 181 14.467 0.762 7.224 1.00 0.00 O ATOM 0 H GLY A 181 15.171 -2.362 8.512 1.00 0.00 H new ATOM 0 HA2 GLY A 181 16.949 -0.987 6.844 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.440 -1.153 5.968 1.00 0.00 H new