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 140:sc= -0.317! USER MOD Set 1.2: A 164 CYS SG : rot -66:sc= 0.0805 USER MOD Set 1.3: A 166 SER OG : rot 83:sc= 1.45 USER MOD Set 1.4: A 168 SER OG : rot 78:sc= 0.227 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -2.64 K(o=-2.8,f=-12!) USER MOD Set 1.6: A 174 CYS SG : rot 107:sc= -1.56! USER MOD Set 2.1: A 139 CYS SG : rot 131:sc= 1.88 USER MOD Set 2.2: A 141 ASN : amide:sc= 0.0249 X(o=3.2,f=2.8) USER MOD Set 2.3: A 142 CYS SG : rot -63:sc= 1.82 USER MOD Set 2.4: A 147 HIS : no HD1:sc= 0.116 K(o=3.2,f=-3.2!) USER MOD Set 2.5: A 152 CYS SG : rot 115:sc= -0.627 USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.0038) 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 X(o=0,f=-0.081) USER MOD Single : A 165 GLN : amide:sc= -0.621 X(o=-0.62,f=-0.84) USER MOD Single : A 170 MET CE :methyl 165:sc= -1 (180deg=-1.62!) USER MOD Single : A 173 SER OG : rot -52:sc= 0.0339 USER MOD Single : A 177 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.029) USER MOD Single : A 179 GLN : amide:sc= -1.29! K(o=-1.3!,f=-0.57) USER MOD Single : A 180 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.553 2.780 -10.230 1.00 0.00 N ATOM 258 CA CYS A 139 0.156 3.099 -9.965 1.00 0.00 C ATOM 259 C CYS A 139 -0.148 2.870 -8.486 1.00 0.00 C ATOM 260 O CYS A 139 -0.096 1.741 -7.999 1.00 0.00 O ATOM 261 CB CYS A 139 -0.728 2.236 -10.882 1.00 0.00 C ATOM 262 SG CYS A 139 -2.442 2.136 -10.292 1.00 0.00 S ATOM 0 HA CYS A 139 -0.053 4.147 -10.180 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.717 2.651 -11.890 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.309 1.232 -10.946 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.255 2.394 -11.274 1.00 0.00 H new ATOM 267 N TYR A 140 -0.467 3.959 -7.779 1.00 0.00 N ATOM 268 CA TYR A 140 -0.741 3.939 -6.346 1.00 0.00 C ATOM 269 C TYR A 140 -2.011 3.161 -6.006 1.00 0.00 C ATOM 270 O TYR A 140 -2.404 3.112 -4.841 1.00 0.00 O ATOM 271 CB TYR A 140 -0.870 5.374 -5.826 1.00 0.00 C ATOM 272 CG TYR A 140 0.372 6.229 -5.914 1.00 0.00 C ATOM 273 CD1 TYR A 140 1.649 5.657 -6.041 1.00 0.00 C ATOM 274 CD2 TYR A 140 0.235 7.625 -5.858 1.00 0.00 C ATOM 275 CE1 TYR A 140 2.783 6.476 -6.112 1.00 0.00 C ATOM 276 CE2 TYR A 140 1.366 8.452 -5.923 1.00 0.00 C ATOM 277 CZ TYR A 140 2.650 7.879 -6.049 1.00 0.00 C ATOM 278 OH TYR A 140 3.763 8.661 -6.103 1.00 0.00 O ATOM 0 H TYR A 140 -0.542 4.888 -8.194 1.00 0.00 H new ATOM 0 HA TYR A 140 0.095 3.432 -5.864 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -1.667 5.869 -6.381 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -1.185 5.334 -4.783 1.00 0.00 H new ATOM 0 HD1 TYR A 140 1.756 4.583 -6.084 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -0.747 8.065 -5.764 1.00 0.00 H new ATOM 0 HE1 TYR A 140 3.762 6.032 -6.215 1.00 0.00 H new ATOM 0 HE2 TYR A 140 1.255 9.525 -5.877 1.00 0.00 H new ATOM 0 HH TYR A 140 3.503 9.604 -6.049 1.00 0.00 H new ATOM 288 N ASN A 141 -2.661 2.550 -7.002 1.00 0.00 N ATOM 289 CA ASN A 141 -3.884 1.810 -6.760 1.00 0.00 C ATOM 290 C ASN A 141 -3.690 0.324 -7.035 1.00 0.00 C ATOM 291 O ASN A 141 -4.185 -0.501 -6.274 1.00 0.00 O ATOM 292 CB ASN A 141 -4.992 2.384 -7.648 1.00 0.00 C ATOM 293 CG ASN A 141 -6.349 1.789 -7.311 1.00 0.00 C ATOM 294 OD1 ASN A 141 -6.809 1.894 -6.182 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.003 1.158 -8.282 1.00 0.00 N ATOM 0 H ASN A 141 -2.355 2.558 -7.975 1.00 0.00 H new ATOM 0 HA ASN A 141 -4.164 1.912 -5.711 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.030 3.467 -7.528 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -4.758 2.187 -8.694 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -7.916 0.744 -8.096 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.591 1.088 -9.213 1.00 0.00 H new ATOM 302 N CYS A 142 -2.981 -0.046 -8.104 1.00 0.00 N ATOM 303 CA CYS A 142 -2.900 -1.448 -8.482 1.00 0.00 C ATOM 304 C CYS A 142 -1.460 -1.944 -8.481 1.00 0.00 C ATOM 305 O CYS A 142 -1.190 -3.093 -8.135 1.00 0.00 O ATOM 306 CB CYS A 142 -3.587 -1.610 -9.836 1.00 0.00 C ATOM 307 SG CYS A 142 -2.471 -1.204 -11.190 1.00 0.00 S ATOM 0 H CYS A 142 -2.467 0.595 -8.709 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.414 -2.070 -7.750 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.939 -2.636 -9.947 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.465 -0.965 -9.880 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.130 0.048 -11.111 1.00 0.00 H new ATOM 312 N GLY A 143 -0.537 -1.069 -8.870 1.00 0.00 N ATOM 313 CA GLY A 143 0.877 -1.374 -8.860 1.00 0.00 C ATOM 314 C GLY A 143 1.426 -1.516 -10.275 1.00 0.00 C ATOM 315 O GLY A 143 2.536 -2.011 -10.448 1.00 0.00 O ATOM 0 H GLY A 143 -0.756 -0.129 -9.200 1.00 0.00 H new ATOM 0 HA2 GLY A 143 1.417 -0.585 -8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 143 1.047 -2.298 -8.308 1.00 0.00 H new ATOM 319 N GLY A 144 0.667 -1.089 -11.287 1.00 0.00 N ATOM 320 CA GLY A 144 1.123 -1.109 -12.661 1.00 0.00 C ATOM 321 C GLY A 144 2.089 0.031 -12.935 1.00 0.00 C ATOM 322 O GLY A 144 2.187 0.965 -12.146 1.00 0.00 O ATOM 0 H GLY A 144 -0.277 -0.722 -11.168 1.00 0.00 H new ATOM 0 HA2 GLY A 144 1.610 -2.061 -12.871 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.267 -1.034 -13.332 1.00 0.00 H new ATOM 326 N LEU A 145 2.814 -0.031 -14.051 1.00 0.00 N ATOM 327 CA LEU A 145 3.876 0.923 -14.350 1.00 0.00 C ATOM 328 C LEU A 145 3.567 1.725 -15.603 1.00 0.00 C ATOM 329 O LEU A 145 4.129 2.798 -15.806 1.00 0.00 O ATOM 330 CB LEU A 145 5.232 0.231 -14.532 1.00 0.00 C ATOM 331 CG LEU A 145 5.156 -1.268 -14.811 1.00 0.00 C ATOM 332 CD1 LEU A 145 6.479 -1.736 -15.409 1.00 0.00 C ATOM 333 CD2 LEU A 145 4.936 -2.020 -13.502 1.00 0.00 C ATOM 0 H LEU A 145 2.681 -0.742 -14.770 1.00 0.00 H new ATOM 0 HA LEU A 145 3.931 1.594 -13.493 1.00 0.00 H new ATOM 0 HB2 LEU A 145 5.762 0.712 -15.354 1.00 0.00 H new ATOM 0 HB3 LEU A 145 5.828 0.389 -13.633 1.00 0.00 H new ATOM 0 HG LEU A 145 4.334 -1.462 -15.501 1.00 0.00 H new ATOM 0 HD11 LEU A 145 6.429 -2.806 -15.610 1.00 0.00 H new ATOM 0 HD12 LEU A 145 6.667 -1.201 -16.340 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.287 -1.536 -14.705 1.00 0.00 H new ATOM 0 HD21 LEU A 145 4.882 -3.090 -13.702 1.00 0.00 H new ATOM 0 HD22 LEU A 145 5.765 -1.819 -12.823 1.00 0.00 H new ATOM 0 HD23 LEU A 145 4.004 -1.689 -13.044 1.00 0.00 H new ATOM 345 N ASP A 146 2.670 1.204 -16.441 1.00 0.00 N ATOM 346 CA ASP A 146 2.302 1.842 -17.686 1.00 0.00 C ATOM 347 C ASP A 146 1.236 2.924 -17.465 1.00 0.00 C ATOM 348 O ASP A 146 0.825 3.606 -18.400 1.00 0.00 O ATOM 349 CB ASP A 146 1.828 0.744 -18.643 1.00 0.00 C ATOM 350 CG ASP A 146 1.345 1.307 -19.974 1.00 0.00 C ATOM 351 OD1 ASP A 146 2.196 1.864 -20.703 1.00 0.00 O ATOM 352 OD2 ASP A 146 0.134 1.178 -20.255 1.00 0.00 O ATOM 0 H ASP A 146 2.182 0.325 -16.267 1.00 0.00 H new ATOM 0 HA ASP A 146 3.158 2.359 -18.120 1.00 0.00 H new ATOM 0 HB2 ASP A 146 2.644 0.044 -18.822 1.00 0.00 H new ATOM 0 HB3 ASP A 146 1.021 0.180 -18.175 1.00 0.00 H new ATOM 357 N HIS A 147 0.785 3.090 -16.220 1.00 0.00 N ATOM 358 CA HIS A 147 -0.269 4.039 -15.889 1.00 0.00 C ATOM 359 C HIS A 147 -0.156 4.477 -14.428 1.00 0.00 C ATOM 360 O HIS A 147 0.776 4.078 -13.725 1.00 0.00 O ATOM 361 CB HIS A 147 -1.627 3.372 -16.133 1.00 0.00 C ATOM 362 CG HIS A 147 -1.874 2.177 -15.254 1.00 0.00 C ATOM 363 ND1 HIS A 147 -1.468 0.882 -15.474 1.00 0.00 N ATOM 364 CD2 HIS A 147 -2.553 2.194 -14.067 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.881 0.141 -14.432 1.00 0.00 C ATOM 366 NE2 HIS A 147 -2.556 0.899 -13.543 1.00 0.00 N ATOM 0 H HIS A 147 1.142 2.570 -15.418 1.00 0.00 H new ATOM 0 HA HIS A 147 -0.171 4.924 -16.518 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -2.418 4.104 -15.968 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -1.690 3.065 -17.177 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -3.009 3.061 -13.612 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -1.698 -0.918 -14.321 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -2.981 0.590 -12.669 1.00 0.00 H new ATOM 374 N HIS A 148 -1.100 5.300 -13.966 1.00 0.00 N ATOM 375 CA HIS A 148 -1.142 5.785 -12.591 1.00 0.00 C ATOM 376 C HIS A 148 -2.508 5.511 -11.975 1.00 0.00 C ATOM 377 O HIS A 148 -3.442 5.139 -12.677 1.00 0.00 O ATOM 378 CB HIS A 148 -0.809 7.281 -12.561 1.00 0.00 C ATOM 379 CG HIS A 148 0.629 7.571 -12.901 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.077 8.576 -13.764 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.707 6.887 -12.414 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.413 8.469 -13.767 1.00 0.00 C ATOM 383 NE2 HIS A 148 2.815 7.459 -12.976 1.00 0.00 N ATOM 0 H HIS A 148 -1.863 5.650 -14.545 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.397 5.255 -11.997 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -1.456 7.806 -13.264 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -1.029 7.677 -11.569 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.688 6.058 -11.722 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.077 9.108 -14.329 1.00 0.00 H new ATOM 0 HE2 HIS A 148 3.781 7.169 -12.821 1.00 0.00 H new ATOM 391 N ALA A 149 -2.634 5.697 -10.659 1.00 0.00 N ATOM 392 CA ALA A 149 -3.842 5.365 -9.917 1.00 0.00 C ATOM 393 C ALA A 149 -5.083 6.061 -10.468 1.00 0.00 C ATOM 394 O ALA A 149 -6.185 5.530 -10.375 1.00 0.00 O ATOM 395 CB ALA A 149 -3.633 5.765 -8.457 1.00 0.00 C ATOM 0 H ALA A 149 -1.891 6.086 -10.078 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.015 4.293 -10.013 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -4.527 5.525 -7.882 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -2.782 5.220 -8.049 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.440 6.836 -8.397 1.00 0.00 H new ATOM 401 N LYS A 150 -4.900 7.249 -11.044 1.00 0.00 N ATOM 402 CA LYS A 150 -5.982 8.030 -11.630 1.00 0.00 C ATOM 403 C LYS A 150 -6.350 7.540 -13.025 1.00 0.00 C ATOM 404 O LYS A 150 -7.383 7.915 -13.572 1.00 0.00 O ATOM 405 CB LYS A 150 -5.532 9.485 -11.703 1.00 0.00 C ATOM 406 CG LYS A 150 -4.250 9.626 -12.545 1.00 0.00 C ATOM 407 CD LYS A 150 -3.547 10.943 -12.241 1.00 0.00 C ATOM 408 CE LYS A 150 -3.000 10.906 -10.812 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.492 12.230 -10.423 1.00 0.00 N ATOM 0 H LYS A 150 -3.987 7.698 -11.116 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.868 7.922 -11.005 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -6.325 10.093 -12.138 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.354 9.865 -10.697 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.579 8.793 -12.336 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -4.498 9.577 -13.605 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.735 11.107 -12.949 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -4.242 11.775 -12.355 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -3.785 10.594 -10.123 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -2.201 10.168 -10.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -2.124 12.189 -9.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.729 12.513 -11.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -3.263 12.926 -10.472 1.00 0.00 H new ATOM 423 N GLU A 151 -5.492 6.700 -13.603 1.00 0.00 N ATOM 424 CA GLU A 151 -5.695 6.105 -14.923 1.00 0.00 C ATOM 425 C GLU A 151 -6.000 4.615 -14.826 1.00 0.00 C ATOM 426 O GLU A 151 -6.277 3.975 -15.840 1.00 0.00 O ATOM 427 CB GLU A 151 -4.445 6.296 -15.784 1.00 0.00 C ATOM 428 CG GLU A 151 -3.813 7.671 -15.591 1.00 0.00 C ATOM 429 CD GLU A 151 -2.670 7.887 -16.568 1.00 0.00 C ATOM 430 OE1 GLU A 151 -1.754 7.035 -16.583 1.00 0.00 O ATOM 431 OE2 GLU A 151 -2.714 8.901 -17.296 1.00 0.00 O ATOM 0 H GLU A 151 -4.621 6.409 -13.159 1.00 0.00 H new ATOM 0 HA GLU A 151 -6.548 6.608 -15.379 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -3.715 5.525 -15.537 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -4.706 6.163 -16.834 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -4.568 8.445 -15.732 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -3.446 7.766 -14.569 1.00 0.00 H new ATOM 438 N CYS A 152 -5.951 4.064 -13.610 1.00 0.00 N ATOM 439 CA CYS A 152 -6.151 2.646 -13.368 1.00 0.00 C ATOM 440 C CYS A 152 -7.509 2.182 -13.906 1.00 0.00 C ATOM 441 O CYS A 152 -8.395 2.992 -14.162 1.00 0.00 O ATOM 442 CB CYS A 152 -5.992 2.386 -11.873 1.00 0.00 C ATOM 443 SG CYS A 152 -5.432 0.688 -11.636 1.00 0.00 S ATOM 0 H CYS A 152 -5.769 4.601 -12.762 1.00 0.00 H new ATOM 0 HA CYS A 152 -5.403 2.062 -13.905 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.274 3.084 -11.443 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.940 2.546 -11.359 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.235 0.693 -11.128 1.00 0.00 H new ATOM 570 N LYS A 160 -0.997 -0.752 0.059 1.00 0.00 N ATOM 571 CA LYS A 160 -0.343 -1.682 0.970 1.00 0.00 C ATOM 572 C LYS A 160 1.043 -1.181 1.349 1.00 0.00 C ATOM 573 O LYS A 160 1.591 -0.288 0.707 1.00 0.00 O ATOM 574 CB LYS A 160 -0.189 -3.044 0.289 1.00 0.00 C ATOM 575 CG LYS A 160 -1.532 -3.648 -0.092 1.00 0.00 C ATOM 576 CD LYS A 160 -1.330 -4.731 -1.140 1.00 0.00 C ATOM 577 CE LYS A 160 -2.657 -4.898 -1.869 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.529 -5.866 -2.972 1.00 0.00 N ATOM 0 HA LYS A 160 -0.957 -1.767 1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.425 -2.935 -0.605 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.338 -3.725 0.957 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -2.016 -4.068 0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.193 -2.873 -0.479 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.540 -4.451 -1.837 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.026 -5.668 -0.673 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.422 -5.236 -1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.986 -3.935 -2.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.445 -5.965 -3.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.815 -5.529 -3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.237 -6.789 -2.592 1.00 0.00 H new ATOM 592 N CYS A 161 1.591 -1.776 2.407 1.00 0.00 N ATOM 593 CA CYS A 161 2.951 -1.524 2.843 1.00 0.00 C ATOM 594 C CYS A 161 3.921 -1.750 1.680 1.00 0.00 C ATOM 595 O CYS A 161 3.919 -2.815 1.067 1.00 0.00 O ATOM 596 CB CYS A 161 3.215 -2.474 4.010 1.00 0.00 C ATOM 597 SG CYS A 161 4.911 -2.326 4.605 1.00 0.00 S ATOM 0 H CYS A 161 1.094 -2.452 2.987 1.00 0.00 H new ATOM 0 HA CYS A 161 3.095 -0.493 3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.522 -2.256 4.823 1.00 0.00 H new ATOM 0 HB3 CYS A 161 3.026 -3.501 3.696 1.00 0.00 H new ATOM 0 HG CYS A 161 4.923 -2.393 5.903 1.00 0.00 H new ATOM 602 N HIS A 162 4.752 -0.748 1.377 1.00 0.00 N ATOM 603 CA HIS A 162 5.770 -0.846 0.338 1.00 0.00 C ATOM 604 C HIS A 162 6.868 -1.837 0.725 1.00 0.00 C ATOM 605 O HIS A 162 7.892 -1.915 0.049 1.00 0.00 O ATOM 606 CB HIS A 162 6.415 0.524 0.117 1.00 0.00 C ATOM 607 CG HIS A 162 5.499 1.538 -0.514 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.526 1.254 -1.470 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.506 2.876 -0.254 1.00 0.00 C ATOM 610 CE1 HIS A 162 3.975 2.438 -1.779 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.542 3.430 -1.066 1.00 0.00 N ATOM 0 H HIS A 162 4.734 0.156 1.850 1.00 0.00 H new ATOM 0 HA HIS A 162 5.281 -1.194 -0.572 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.762 0.910 1.076 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.295 0.402 -0.514 1.00 0.00 H new ATOM 0 HD2 HIS A 162 6.140 3.397 0.448 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.184 2.577 -2.501 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.299 4.419 -1.118 1.00 0.00 H new ATOM 619 N PHE A 163 6.667 -2.590 1.810 1.00 0.00 N ATOM 620 CA PHE A 163 7.727 -3.383 2.397 1.00 0.00 C ATOM 621 C PHE A 163 7.311 -4.823 2.675 1.00 0.00 C ATOM 622 O PHE A 163 8.140 -5.725 2.580 1.00 0.00 O ATOM 623 CB PHE A 163 8.076 -2.675 3.689 1.00 0.00 C ATOM 624 CG PHE A 163 9.459 -2.911 4.204 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.778 -4.119 4.827 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.417 -1.896 4.073 1.00 0.00 C ATOM 627 CE1 PHE A 163 11.083 -4.323 5.310 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.712 -2.095 4.563 1.00 0.00 C ATOM 629 CZ PHE A 163 12.043 -3.310 5.177 1.00 0.00 C ATOM 0 H PHE A 163 5.772 -2.661 2.295 1.00 0.00 H new ATOM 0 HA PHE A 163 8.570 -3.460 1.711 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.940 -1.603 3.543 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.365 -2.985 4.455 1.00 0.00 H new ATOM 0 HD1 PHE A 163 9.030 -4.890 4.937 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.156 -0.963 3.595 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.345 -5.258 5.782 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.453 -1.315 4.468 1.00 0.00 H new ATOM 0 HZ PHE A 163 13.044 -3.467 5.550 1.00 0.00 H new ATOM 639 N CYS A 164 6.038 -5.037 3.013 1.00 0.00 N ATOM 640 CA CYS A 164 5.508 -6.378 3.224 1.00 0.00 C ATOM 641 C CYS A 164 4.140 -6.570 2.559 1.00 0.00 C ATOM 642 O CYS A 164 3.502 -7.606 2.721 1.00 0.00 O ATOM 643 CB CYS A 164 5.395 -6.585 4.723 1.00 0.00 C ATOM 644 SG CYS A 164 4.072 -5.510 5.299 1.00 0.00 S ATOM 0 H CYS A 164 5.355 -4.292 3.146 1.00 0.00 H new ATOM 0 HA CYS A 164 6.177 -7.109 2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.174 -7.627 4.954 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.335 -6.341 5.219 1.00 0.00 H new ATOM 0 HG CYS A 164 4.421 -4.268 5.138 1.00 0.00 H new ATOM 649 N GLN A 165 3.695 -5.551 1.816 1.00 0.00 N ATOM 650 CA GLN A 165 2.397 -5.503 1.146 1.00 0.00 C ATOM 651 C GLN A 165 1.227 -5.804 2.089 1.00 0.00 C ATOM 652 O GLN A 165 0.215 -6.363 1.675 1.00 0.00 O ATOM 653 CB GLN A 165 2.378 -6.381 -0.113 1.00 0.00 C ATOM 654 CG GLN A 165 3.237 -5.798 -1.239 1.00 0.00 C ATOM 655 CD GLN A 165 4.727 -5.846 -0.932 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.374 -6.876 -1.115 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.290 -4.736 -0.463 1.00 0.00 N ATOM 0 H GLN A 165 4.250 -4.709 1.661 1.00 0.00 H new ATOM 0 HA GLN A 165 2.253 -4.473 0.820 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.738 -7.379 0.137 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.351 -6.491 -0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 165 3.043 -6.348 -2.160 1.00 0.00 H new ATOM 0 HG3 GLN A 165 2.941 -4.764 -1.417 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.726 -3.898 -0.322 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.286 -4.723 -0.244 1.00 0.00 H new ATOM 666 N SER A 166 1.355 -5.434 3.366 1.00 0.00 N ATOM 667 CA SER A 166 0.281 -5.562 4.331 1.00 0.00 C ATOM 668 C SER A 166 -0.496 -4.250 4.448 1.00 0.00 C ATOM 669 O SER A 166 0.082 -3.224 4.798 1.00 0.00 O ATOM 670 CB SER A 166 0.888 -5.923 5.679 1.00 0.00 C ATOM 671 OG SER A 166 1.595 -7.145 5.573 1.00 0.00 O ATOM 0 H SER A 166 2.212 -5.037 3.752 1.00 0.00 H new ATOM 0 HA SER A 166 -0.411 -6.339 4.006 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.560 -5.131 6.010 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.103 -6.010 6.430 1.00 0.00 H new ATOM 0 HG SER A 166 2.495 -6.973 5.224 1.00 0.00 H new ATOM 677 N ILE A 167 -1.799 -4.278 4.156 1.00 0.00 N ATOM 678 CA ILE A 167 -2.698 -3.135 4.345 1.00 0.00 C ATOM 679 C ILE A 167 -2.953 -2.852 5.820 1.00 0.00 C ATOM 680 O ILE A 167 -3.398 -1.762 6.170 1.00 0.00 O ATOM 681 CB ILE A 167 -4.056 -3.416 3.695 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.684 -4.674 4.314 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.873 -3.576 2.196 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.726 -5.301 3.398 1.00 0.00 C ATOM 0 H ILE A 167 -2.265 -5.103 3.778 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.210 -2.275 3.886 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.732 -2.580 3.875 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.902 -5.403 4.526 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.147 -4.417 5.267 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.838 -3.776 1.731 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.453 -2.660 1.781 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -3.196 -4.407 1.999 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.144 -6.187 3.875 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.523 -4.582 3.207 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.259 -5.583 2.455 1.00 0.00 H new ATOM 696 N SER A 168 -2.674 -3.827 6.677 1.00 0.00 N ATOM 697 CA SER A 168 -2.782 -3.695 8.120 1.00 0.00 C ATOM 698 C SER A 168 -2.118 -2.399 8.578 1.00 0.00 C ATOM 699 O SER A 168 -2.703 -1.621 9.332 1.00 0.00 O ATOM 700 CB SER A 168 -2.209 -4.942 8.786 1.00 0.00 C ATOM 701 OG SER A 168 -0.843 -5.096 8.462 1.00 0.00 O ATOM 0 H SER A 168 -2.360 -4.750 6.379 1.00 0.00 H new ATOM 0 HA SER A 168 -3.827 -3.625 8.423 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.326 -4.869 9.867 1.00 0.00 H new ATOM 0 HB3 SER A 168 -2.766 -5.822 8.463 1.00 0.00 H new ATOM 0 HG SER A 168 -0.306 -4.483 9.007 1.00 0.00 H new ATOM 707 N HIS A 169 -0.888 -2.183 8.106 1.00 0.00 N ATOM 708 CA HIS A 169 -0.081 -1.019 8.417 1.00 0.00 C ATOM 709 C HIS A 169 0.431 -0.387 7.123 1.00 0.00 C ATOM 710 O HIS A 169 -0.127 -0.613 6.047 1.00 0.00 O ATOM 711 CB HIS A 169 1.073 -1.434 9.331 1.00 0.00 C ATOM 712 CG HIS A 169 1.904 -2.558 8.763 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.815 -3.888 9.103 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.894 -2.454 7.820 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.720 -4.562 8.378 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.423 -3.728 7.590 1.00 0.00 N ATOM 0 H HIS A 169 -0.420 -2.837 7.479 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.682 -0.275 8.939 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.714 -0.571 9.511 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.671 -1.740 10.297 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.212 -1.542 7.336 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.865 -5.631 8.421 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.184 -3.974 6.957 1.00 0.00 H new ATOM 724 N MET A 170 1.495 0.406 7.220 1.00 0.00 N ATOM 725 CA MET A 170 2.165 1.018 6.089 1.00 0.00 C ATOM 726 C MET A 170 3.660 0.799 6.263 1.00 0.00 C ATOM 727 O MET A 170 4.104 0.501 7.373 1.00 0.00 O ATOM 728 CB MET A 170 1.876 2.523 6.089 1.00 0.00 C ATOM 729 CG MET A 170 0.407 2.870 5.869 1.00 0.00 C ATOM 730 SD MET A 170 -0.062 3.228 4.158 1.00 0.00 S ATOM 731 CE MET A 170 0.287 1.639 3.379 1.00 0.00 C ATOM 0 H MET A 170 1.922 0.644 8.115 1.00 0.00 H new ATOM 0 HA MET A 170 1.817 0.582 5.152 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.201 2.945 7.040 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.472 2.998 5.309 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.202 2.040 6.228 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.160 3.736 6.484 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.189 1.602 2.399 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.364 1.519 3.264 1.00 0.00 H new ATOM 0 HE3 MET A 170 -0.104 0.835 4.002 1.00 0.00 H new ATOM 741 N VAL A 171 4.455 0.949 5.205 1.00 0.00 N ATOM 742 CA VAL A 171 5.904 0.859 5.333 1.00 0.00 C ATOM 743 C VAL A 171 6.378 1.860 6.367 1.00 0.00 C ATOM 744 O VAL A 171 7.443 1.695 6.950 1.00 0.00 O ATOM 745 CB VAL A 171 6.583 1.133 4.001 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.466 2.615 3.656 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.063 0.809 4.074 1.00 0.00 C ATOM 0 H VAL A 171 4.122 1.132 4.258 1.00 0.00 H new ATOM 0 HA VAL A 171 6.167 -0.151 5.648 1.00 0.00 H new ATOM 0 HB VAL A 171 6.096 0.512 3.249 1.00 0.00 H new ATOM 0 HG11 VAL A 171 6.954 2.806 2.700 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.414 2.891 3.587 1.00 0.00 H new ATOM 0 HG13 VAL A 171 6.946 3.209 4.434 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.528 1.013 3.109 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.533 1.425 4.841 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.193 -0.244 4.324 1.00 0.00 H new ATOM 757 N ALA A 172 5.567 2.894 6.582 1.00 0.00 N ATOM 758 CA ALA A 172 5.865 3.924 7.542 1.00 0.00 C ATOM 759 C ALA A 172 5.877 3.366 8.964 1.00 0.00 C ATOM 760 O ALA A 172 6.286 4.048 9.903 1.00 0.00 O ATOM 761 CB ALA A 172 4.817 5.015 7.406 1.00 0.00 C ATOM 0 H ALA A 172 4.685 3.030 6.088 1.00 0.00 H new ATOM 0 HA ALA A 172 6.858 4.329 7.347 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.022 5.808 8.125 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.846 5.424 6.396 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.829 4.597 7.599 1.00 0.00 H new ATOM 767 N SER A 173 5.430 2.119 9.105 1.00 0.00 N ATOM 768 CA SER A 173 5.298 1.435 10.378 1.00 0.00 C ATOM 769 C SER A 173 5.596 -0.053 10.238 1.00 0.00 C ATOM 770 O SER A 173 5.301 -0.824 11.152 1.00 0.00 O ATOM 771 CB SER A 173 3.867 1.613 10.868 1.00 0.00 C ATOM 772 OG SER A 173 3.813 1.500 12.273 1.00 0.00 O ATOM 0 H SER A 173 5.143 1.546 8.311 1.00 0.00 H new ATOM 0 HA SER A 173 6.011 1.859 11.085 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.489 2.588 10.560 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.223 0.862 10.411 1.00 0.00 H new ATOM 0 HG SER A 173 4.248 0.667 12.551 1.00 0.00 H new ATOM 778 N CYS A 174 6.171 -0.470 9.097 1.00 0.00 N ATOM 779 CA CYS A 174 6.367 -1.895 8.847 1.00 0.00 C ATOM 780 C CYS A 174 7.065 -2.560 10.038 1.00 0.00 C ATOM 781 O CYS A 174 8.072 -2.049 10.529 1.00 0.00 O ATOM 782 CB CYS A 174 7.138 -2.138 7.549 1.00 0.00 C ATOM 783 SG CYS A 174 6.924 -3.863 7.032 1.00 0.00 S ATOM 0 H CYS A 174 6.499 0.147 8.354 1.00 0.00 H new ATOM 0 HA CYS A 174 5.384 -2.351 8.728 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.779 -1.466 6.769 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.196 -1.920 7.696 1.00 0.00 H new ATOM 0 HG CYS A 174 6.137 -3.912 5.998 1.00 0.00 H new ATOM 788 N PRO A 175 6.545 -3.700 10.514 1.00 0.00 N ATOM 789 CA PRO A 175 7.134 -4.441 11.613 1.00 0.00 C ATOM 790 C PRO A 175 8.420 -5.118 11.161 1.00 0.00 C ATOM 791 O PRO A 175 9.213 -5.568 11.987 1.00 0.00 O ATOM 792 CB PRO A 175 6.080 -5.474 11.997 1.00 0.00 C ATOM 793 CG PRO A 175 5.362 -5.734 10.680 1.00 0.00 C ATOM 794 CD PRO A 175 5.355 -4.361 10.023 1.00 0.00 C ATOM 0 HA PRO A 175 7.398 -3.800 12.454 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.531 -6.382 12.397 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.400 -5.093 12.759 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.887 -6.471 10.072 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.352 -6.112 10.838 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.371 -4.444 8.936 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.457 -3.803 10.287 1.00 0.00 H new ATOM 802 N LEU A 176 8.640 -5.197 9.845 1.00 0.00 N ATOM 803 CA LEU A 176 9.841 -5.794 9.308 1.00 0.00 C ATOM 804 C LEU A 176 10.962 -4.770 9.278 1.00 0.00 C ATOM 805 O LEU A 176 12.044 -5.034 9.789 1.00 0.00 O ATOM 806 CB LEU A 176 9.571 -6.276 7.885 1.00 0.00 C ATOM 807 CG LEU A 176 8.341 -7.174 7.800 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.226 -7.682 6.367 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.476 -8.356 8.746 1.00 0.00 C ATOM 0 H LEU A 176 7.991 -4.850 9.139 1.00 0.00 H new ATOM 0 HA LEU A 176 10.135 -6.633 9.939 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.434 -5.414 7.232 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.441 -6.820 7.517 1.00 0.00 H new ATOM 0 HG LEU A 176 7.453 -6.609 8.083 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.352 -8.328 6.279 1.00 0.00 H new ATOM 0 HD12 LEU A 176 8.121 -6.836 5.688 1.00 0.00 H new ATOM 0 HD13 LEU A 176 9.122 -8.246 6.108 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.589 -8.985 8.671 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.357 -8.938 8.477 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.578 -7.994 9.769 1.00 0.00 H new ATOM 821 N LYS A 177 10.736 -3.595 8.684 1.00 0.00 N ATOM 822 CA LYS A 177 11.812 -2.620 8.571 1.00 0.00 C ATOM 823 C LYS A 177 12.342 -2.237 9.947 1.00 0.00 C ATOM 824 O LYS A 177 13.472 -1.776 10.065 1.00 0.00 O ATOM 825 CB LYS A 177 11.347 -1.388 7.807 1.00 0.00 C ATOM 826 CG LYS A 177 10.471 -0.530 8.704 1.00 0.00 C ATOM 827 CD LYS A 177 10.047 0.737 7.969 1.00 0.00 C ATOM 828 CE LYS A 177 11.198 1.736 7.842 1.00 0.00 C ATOM 829 NZ LYS A 177 11.445 2.421 9.121 1.00 0.00 N ATOM 0 H LYS A 177 9.843 -3.305 8.286 1.00 0.00 H new ATOM 0 HA LYS A 177 12.627 -3.078 8.010 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.208 -0.813 7.466 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.791 -1.687 6.918 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.590 -1.093 9.011 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.014 -0.268 9.612 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.682 0.475 6.976 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.218 1.204 8.500 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.102 1.217 7.523 1.00 0.00 H new ATOM 0 HE3 LYS A 177 10.964 2.470 7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.147 3.175 8.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 10.557 2.835 9.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 11.805 1.737 9.817 1.00 0.00 H new ATOM 843 N ALA A 178 11.532 -2.429 10.990 1.00 0.00 N ATOM 844 CA ALA A 178 11.937 -2.138 12.349 1.00 0.00 C ATOM 845 C ALA A 178 13.094 -3.033 12.793 1.00 0.00 C ATOM 846 O ALA A 178 13.724 -2.784 13.819 1.00 0.00 O ATOM 847 CB ALA A 178 10.743 -2.379 13.262 1.00 0.00 C ATOM 0 H ALA A 178 10.582 -2.790 10.907 1.00 0.00 H new ATOM 0 HA ALA A 178 12.274 -1.103 12.402 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.025 -2.166 14.293 1.00 0.00 H new ATOM 0 HB2 ALA A 178 9.922 -1.725 12.968 1.00 0.00 H new ATOM 0 HB3 ALA A 178 10.426 -3.419 13.180 1.00 0.00 H new ATOM 853 N GLN A 179 13.357 -4.074 12.006 1.00 0.00 N ATOM 854 CA GLN A 179 14.377 -5.072 12.236 1.00 0.00 C ATOM 855 C GLN A 179 15.090 -5.412 10.921 1.00 0.00 C ATOM 856 O GLN A 179 15.767 -6.436 10.829 1.00 0.00 O ATOM 857 CB GLN A 179 13.730 -6.311 12.875 1.00 0.00 C ATOM 858 CG GLN A 179 12.572 -6.805 12.006 1.00 0.00 C ATOM 859 CD GLN A 179 11.872 -8.038 12.559 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.302 -8.637 13.545 1.00 0.00 O ATOM 861 NE2 GLN A 179 10.779 -8.426 11.917 1.00 0.00 N ATOM 0 H GLN A 179 12.832 -4.245 11.148 1.00 0.00 H new ATOM 0 HA GLN A 179 15.132 -4.687 12.921 1.00 0.00 H new ATOM 0 HB2 GLN A 179 14.472 -7.101 12.989 1.00 0.00 H new ATOM 0 HB3 GLN A 179 13.368 -6.068 13.874 1.00 0.00 H new ATOM 0 HG2 GLN A 179 11.843 -6.002 11.898 1.00 0.00 H new ATOM 0 HG3 GLN A 179 12.949 -7.029 11.008 1.00 0.00 H new ATOM 0 HE21 GLN A 179 10.453 -7.904 11.103 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.264 -9.246 12.237 1.00 0.00 H new ATOM 870 N GLN A 180 14.935 -4.558 9.900 1.00 0.00 N ATOM 871 CA GLN A 180 15.605 -4.722 8.615 1.00 0.00 C ATOM 872 C GLN A 180 16.278 -3.418 8.188 1.00 0.00 C ATOM 873 O GLN A 180 17.213 -3.435 7.390 1.00 0.00 O ATOM 874 CB GLN A 180 14.602 -5.119 7.529 1.00 0.00 C ATOM 875 CG GLN A 180 13.667 -6.263 7.904 1.00 0.00 C ATOM 876 CD GLN A 180 13.913 -7.522 7.079 1.00 0.00 C ATOM 877 OE1 GLN A 180 13.917 -7.467 5.854 1.00 0.00 O ATOM 878 NE2 GLN A 180 14.115 -8.655 7.738 1.00 0.00 N ATOM 0 H GLN A 180 14.338 -3.733 9.948 1.00 0.00 H new ATOM 0 HA GLN A 180 16.353 -5.506 8.735 1.00 0.00 H new ATOM 0 HB2 GLN A 180 14.000 -4.246 7.274 1.00 0.00 H new ATOM 0 HB3 GLN A 180 15.153 -5.399 6.631 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.792 -6.497 8.961 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.634 -5.941 7.769 1.00 0.00 H new ATOM 0 HE21 GLN A 180 14.104 -8.661 8.758 1.00 0.00 H new ATOM 0 HE22 GLN A 180 14.281 -9.521 7.225 1.00 0.00 H new ATOM 887 N GLY A 181 15.803 -2.288 8.716 1.00 0.00 N ATOM 888 CA GLY A 181 16.357 -0.974 8.420 1.00 0.00 C ATOM 889 C GLY A 181 15.731 0.117 9.284 1.00 0.00 C ATOM 890 O GLY A 181 15.212 1.100 8.754 1.00 0.00 O ATOM 0 H GLY A 181 15.017 -2.264 9.366 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.435 -0.990 8.581 1.00 0.00 H new ATOM 0 HA3 GLY A 181 16.195 -0.741 7.368 1.00 0.00 H new