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 139:sc= 0.154 USER MOD Set 1.2: A 164 CYS SG : rot -64:sc= 1.39 USER MOD Set 1.3: A 166 SER OG : rot 85:sc= 1.26 USER MOD Set 1.4: A 168 SER OG : rot 72:sc= 0.0499 USER MOD Set 1.5: A 169 HIS : no HD1:sc= -2.44 K(o=-0.68,f=-10!) USER MOD Set 1.6: A 174 CYS SG : rot 103:sc= -1.1 USER MOD Set 2.1: A 139 CYS SG : rot 151:sc= 1.15 USER MOD Set 2.2: A 141 ASN : amide:sc= -0.226 X(o=-0.041,f=-0.039) USER MOD Set 2.3: A 142 CYS SG : rot -63:sc= 0.876 USER MOD Set 2.4: A 147 HIS : no HD1:sc= -0.118 K(o=-0.041,f=-7.6!) USER MOD Set 2.5: A 152 CYS SG : rot 111:sc= -1.73! USER MOD Single : A 140 TYR OH : rot 180:sc= 0 USER MOD Single : A 148 HIS : no HD1:sc= -0.0083 X(o=-0.0083,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=-0.00376 X(o=-0.0038,f=-0.1) USER MOD Single : A 165 GLN : amide:sc= -0.46 X(o=-0.46,f=-0.6) USER MOD Single : A 170 MET CE :methyl 159:sc= -0.627 (180deg=-1.53!) USER MOD Single : A 173 SER OG : rot -46:sc= 0.199 USER MOD Single : A 177 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.096) USER MOD Single : A 179 GLN : amide:sc= -0.502 K(o=-0.5,f=-2.1!) USER MOD Single : A 180 GLN : amide:sc= -0.0618 K(o=-0.062,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 257 N CYS A 139 1.143 2.960 -9.204 1.00 0.00 N ATOM 258 CA CYS A 139 -0.246 3.380 -9.208 1.00 0.00 C ATOM 259 C CYS A 139 -0.821 3.354 -7.792 1.00 0.00 C ATOM 260 O CYS A 139 -0.907 2.298 -7.161 1.00 0.00 O ATOM 261 CB CYS A 139 -1.013 2.465 -10.175 1.00 0.00 C ATOM 262 SG CYS A 139 -2.799 2.567 -9.914 1.00 0.00 S ATOM 0 HA CYS A 139 -0.339 4.411 -9.550 1.00 0.00 H new ATOM 0 HB2 CYS A 139 -0.779 2.743 -11.203 1.00 0.00 H new ATOM 0 HB3 CYS A 139 -0.683 1.435 -10.040 1.00 0.00 H new ATOM 0 HG CYS A 139 -3.416 2.319 -11.031 1.00 0.00 H new ATOM 267 N TYR A 140 -1.215 4.530 -7.299 1.00 0.00 N ATOM 268 CA TYR A 140 -1.795 4.694 -5.976 1.00 0.00 C ATOM 269 C TYR A 140 -3.207 4.111 -5.902 1.00 0.00 C ATOM 270 O TYR A 140 -3.900 4.334 -4.913 1.00 0.00 O ATOM 271 CB TYR A 140 -1.844 6.187 -5.631 1.00 0.00 C ATOM 272 CG TYR A 140 -0.515 6.871 -5.390 1.00 0.00 C ATOM 273 CD1 TYR A 140 0.691 6.148 -5.349 1.00 0.00 C ATOM 274 CD2 TYR A 140 -0.505 8.256 -5.191 1.00 0.00 C ATOM 275 CE1 TYR A 140 1.901 6.810 -5.090 1.00 0.00 C ATOM 276 CE2 TYR A 140 0.698 8.929 -4.932 1.00 0.00 C ATOM 277 CZ TYR A 140 1.907 8.208 -4.878 1.00 0.00 C ATOM 278 OH TYR A 140 3.069 8.862 -4.616 1.00 0.00 O ATOM 0 H TYR A 140 -1.137 5.404 -7.819 1.00 0.00 H new ATOM 0 HA TYR A 140 -1.171 4.156 -5.262 1.00 0.00 H new ATOM 0 HB2 TYR A 140 -2.353 6.708 -6.442 1.00 0.00 H new ATOM 0 HB3 TYR A 140 -2.458 6.310 -4.739 1.00 0.00 H new ATOM 0 HD1 TYR A 140 0.686 5.081 -5.517 1.00 0.00 H new ATOM 0 HD2 TYR A 140 -1.430 8.811 -5.237 1.00 0.00 H new ATOM 0 HE1 TYR A 140 2.826 6.253 -5.053 1.00 0.00 H new ATOM 0 HE2 TYR A 140 0.697 9.997 -4.774 1.00 0.00 H new ATOM 0 HH TYR A 140 2.887 9.818 -4.498 1.00 0.00 H new ATOM 288 N ASN A 141 -3.641 3.374 -6.929 1.00 0.00 N ATOM 289 CA ASN A 141 -4.963 2.780 -6.936 1.00 0.00 C ATOM 290 C ASN A 141 -4.892 1.256 -6.996 1.00 0.00 C ATOM 291 O ASN A 141 -5.761 0.592 -6.434 1.00 0.00 O ATOM 292 CB ASN A 141 -5.742 3.336 -8.125 1.00 0.00 C ATOM 293 CG ASN A 141 -7.192 2.890 -8.136 1.00 0.00 C ATOM 294 OD1 ASN A 141 -8.073 3.652 -7.749 1.00 0.00 O ATOM 295 ND2 ASN A 141 -7.461 1.668 -8.579 1.00 0.00 N ATOM 0 H ASN A 141 -3.088 3.180 -7.764 1.00 0.00 H new ATOM 0 HA ASN A 141 -5.474 3.036 -6.008 1.00 0.00 H new ATOM 0 HB2 ASN A 141 -5.701 4.425 -8.103 1.00 0.00 H new ATOM 0 HB3 ASN A 141 -5.261 3.017 -9.050 1.00 0.00 H new ATOM 0 HD21 ASN A 141 -8.425 1.336 -8.605 1.00 0.00 H new ATOM 0 HD22 ASN A 141 -6.704 1.061 -8.893 1.00 0.00 H new ATOM 302 N CYS A 142 -3.879 0.689 -7.667 1.00 0.00 N ATOM 303 CA CYS A 142 -3.729 -0.754 -7.767 1.00 0.00 C ATOM 304 C CYS A 142 -2.358 -1.218 -7.304 1.00 0.00 C ATOM 305 O CYS A 142 -2.238 -2.245 -6.638 1.00 0.00 O ATOM 306 CB CYS A 142 -4.034 -1.185 -9.200 1.00 0.00 C ATOM 307 SG CYS A 142 -2.660 -0.823 -10.308 1.00 0.00 S ATOM 0 H CYS A 142 -3.152 1.219 -8.148 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.441 -1.235 -7.096 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -4.248 -2.254 -9.221 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.930 -0.674 -9.551 1.00 0.00 H new ATOM 0 HG CYS A 142 -2.471 0.462 -10.360 1.00 0.00 H new ATOM 312 N GLY A 143 -1.329 -0.443 -7.671 1.00 0.00 N ATOM 313 CA GLY A 143 0.053 -0.760 -7.371 1.00 0.00 C ATOM 314 C GLY A 143 0.821 -1.147 -8.635 1.00 0.00 C ATOM 315 O GLY A 143 1.917 -1.692 -8.534 1.00 0.00 O ATOM 0 H GLY A 143 -1.445 0.428 -8.189 1.00 0.00 H new ATOM 0 HA2 GLY A 143 0.532 0.099 -6.901 1.00 0.00 H new ATOM 0 HA3 GLY A 143 0.093 -1.579 -6.653 1.00 0.00 H new ATOM 319 N GLY A 144 0.262 -0.869 -9.817 1.00 0.00 N ATOM 320 CA GLY A 144 0.908 -1.153 -11.090 1.00 0.00 C ATOM 321 C GLY A 144 1.911 -0.067 -11.456 1.00 0.00 C ATOM 322 O GLY A 144 1.829 1.049 -10.962 1.00 0.00 O ATOM 0 H GLY A 144 -0.658 -0.438 -9.912 1.00 0.00 H new ATOM 0 HA2 GLY A 144 1.415 -2.116 -11.036 1.00 0.00 H new ATOM 0 HA3 GLY A 144 0.154 -1.233 -11.873 1.00 0.00 H new ATOM 326 N LEU A 145 2.865 -0.378 -12.331 1.00 0.00 N ATOM 327 CA LEU A 145 3.971 0.523 -12.636 1.00 0.00 C ATOM 328 C LEU A 145 3.843 1.095 -14.038 1.00 0.00 C ATOM 329 O LEU A 145 4.449 2.119 -14.352 1.00 0.00 O ATOM 330 CB LEU A 145 5.319 -0.203 -12.536 1.00 0.00 C ATOM 331 CG LEU A 145 5.235 -1.731 -12.576 1.00 0.00 C ATOM 332 CD1 LEU A 145 6.606 -2.308 -12.908 1.00 0.00 C ATOM 333 CD2 LEU A 145 4.827 -2.264 -11.203 1.00 0.00 C ATOM 0 H LEU A 145 2.892 -1.258 -12.846 1.00 0.00 H new ATOM 0 HA LEU A 145 3.930 1.330 -11.904 1.00 0.00 H new ATOM 0 HB2 LEU A 145 5.957 0.132 -13.354 1.00 0.00 H new ATOM 0 HB3 LEU A 145 5.807 0.095 -11.608 1.00 0.00 H new ATOM 0 HG LEU A 145 4.502 -2.020 -13.329 1.00 0.00 H new ATOM 0 HD11 LEU A 145 6.546 -3.396 -12.936 1.00 0.00 H new ATOM 0 HD12 LEU A 145 6.931 -1.937 -13.880 1.00 0.00 H new ATOM 0 HD13 LEU A 145 7.323 -2.004 -12.145 1.00 0.00 H new ATOM 0 HD21 LEU A 145 4.769 -3.352 -11.238 1.00 0.00 H new ATOM 0 HD22 LEU A 145 5.567 -1.964 -10.461 1.00 0.00 H new ATOM 0 HD23 LEU A 145 3.853 -1.857 -10.929 1.00 0.00 H new ATOM 345 N ASP A 146 3.054 0.432 -14.881 1.00 0.00 N ATOM 346 CA ASP A 146 2.862 0.826 -16.270 1.00 0.00 C ATOM 347 C ASP A 146 1.846 1.967 -16.386 1.00 0.00 C ATOM 348 O ASP A 146 1.537 2.416 -17.483 1.00 0.00 O ATOM 349 CB ASP A 146 2.431 -0.424 -17.040 1.00 0.00 C ATOM 350 CG ASP A 146 2.156 -0.158 -18.515 1.00 0.00 C ATOM 351 OD1 ASP A 146 2.997 0.510 -19.158 1.00 0.00 O ATOM 352 OD2 ASP A 146 1.098 -0.629 -18.991 1.00 0.00 O ATOM 0 H ASP A 146 2.527 -0.400 -14.615 1.00 0.00 H new ATOM 0 HA ASP A 146 3.786 1.216 -16.696 1.00 0.00 H new ATOM 0 HB2 ASP A 146 3.210 -1.182 -16.954 1.00 0.00 H new ATOM 0 HB3 ASP A 146 1.533 -0.835 -16.578 1.00 0.00 H new ATOM 357 N HIS A 147 1.315 2.431 -15.251 1.00 0.00 N ATOM 358 CA HIS A 147 0.315 3.486 -15.225 1.00 0.00 C ATOM 359 C HIS A 147 0.252 4.128 -13.838 1.00 0.00 C ATOM 360 O HIS A 147 1.095 3.849 -12.983 1.00 0.00 O ATOM 361 CB HIS A 147 -1.042 2.876 -15.592 1.00 0.00 C ATOM 362 CG HIS A 147 -1.489 1.824 -14.620 1.00 0.00 C ATOM 363 ND1 HIS A 147 -1.105 0.506 -14.593 1.00 0.00 N ATOM 364 CD2 HIS A 147 -2.356 2.013 -13.583 1.00 0.00 C ATOM 365 CE1 HIS A 147 -1.708 -0.074 -13.537 1.00 0.00 C ATOM 366 NE2 HIS A 147 -2.502 0.803 -12.898 1.00 0.00 N ATOM 0 H HIS A 147 1.571 2.081 -14.328 1.00 0.00 H new ATOM 0 HA HIS A 147 0.579 4.263 -15.942 1.00 0.00 H new ATOM 0 HB2 HIS A 147 -1.791 3.667 -15.634 1.00 0.00 H new ATOM 0 HB3 HIS A 147 -0.982 2.440 -16.589 1.00 0.00 H new ATOM 0 HD2 HIS A 147 -2.847 2.942 -13.333 1.00 0.00 H new ATOM 0 HE1 HIS A 147 -1.572 -1.104 -13.243 1.00 0.00 H new ATOM 0 HE2 HIS A 147 -3.089 0.623 -12.083 1.00 0.00 H new ATOM 374 N HIS A 148 -0.746 4.981 -13.611 1.00 0.00 N ATOM 375 CA HIS A 148 -0.958 5.664 -12.339 1.00 0.00 C ATOM 376 C HIS A 148 -2.426 5.555 -11.933 1.00 0.00 C ATOM 377 O HIS A 148 -3.255 5.093 -12.712 1.00 0.00 O ATOM 378 CB HIS A 148 -0.550 7.134 -12.459 1.00 0.00 C ATOM 379 CG HIS A 148 0.915 7.332 -12.730 1.00 0.00 C ATOM 380 ND1 HIS A 148 1.447 8.041 -13.807 1.00 0.00 N ATOM 381 CD2 HIS A 148 1.929 6.844 -11.962 1.00 0.00 C ATOM 382 CE1 HIS A 148 2.780 7.970 -13.658 1.00 0.00 C ATOM 383 NE2 HIS A 148 3.095 7.268 -12.561 1.00 0.00 N ATOM 0 H HIS A 148 -1.441 5.220 -14.319 1.00 0.00 H new ATOM 0 HA HIS A 148 -0.343 5.192 -11.573 1.00 0.00 H new ATOM 0 HB2 HIS A 148 -1.125 7.598 -13.261 1.00 0.00 H new ATOM 0 HB3 HIS A 148 -0.814 7.652 -11.537 1.00 0.00 H new ATOM 0 HD2 HIS A 148 1.837 6.247 -11.067 1.00 0.00 H new ATOM 0 HE1 HIS A 148 3.498 8.417 -14.329 1.00 0.00 H new ATOM 0 HE2 HIS A 148 4.040 7.079 -12.226 1.00 0.00 H new ATOM 391 N ALA A 149 -2.750 5.977 -10.711 1.00 0.00 N ATOM 392 CA ALA A 149 -4.090 5.848 -10.155 1.00 0.00 C ATOM 393 C ALA A 149 -5.170 6.481 -11.033 1.00 0.00 C ATOM 394 O ALA A 149 -6.330 6.074 -10.987 1.00 0.00 O ATOM 395 CB ALA A 149 -4.098 6.493 -8.770 1.00 0.00 C ATOM 0 H ALA A 149 -2.084 6.420 -10.078 1.00 0.00 H new ATOM 0 HA ALA A 149 -4.329 4.786 -10.098 1.00 0.00 H new ATOM 0 HB1 ALA A 149 -5.094 6.408 -8.335 1.00 0.00 H new ATOM 0 HB2 ALA A 149 -3.377 5.987 -8.129 1.00 0.00 H new ATOM 0 HB3 ALA A 149 -3.829 7.546 -8.857 1.00 0.00 H new ATOM 401 N LYS A 150 -4.790 7.480 -11.831 1.00 0.00 N ATOM 402 CA LYS A 150 -5.704 8.192 -12.715 1.00 0.00 C ATOM 403 C LYS A 150 -5.878 7.493 -14.056 1.00 0.00 C ATOM 404 O LYS A 150 -6.736 7.877 -14.852 1.00 0.00 O ATOM 405 CB LYS A 150 -5.174 9.602 -12.937 1.00 0.00 C ATOM 406 CG LYS A 150 -3.764 9.611 -13.545 1.00 0.00 C ATOM 407 CD LYS A 150 -3.032 10.888 -13.144 1.00 0.00 C ATOM 408 CE LYS A 150 -2.679 10.831 -11.660 1.00 0.00 C ATOM 409 NZ LYS A 150 -2.226 12.149 -11.176 1.00 0.00 N ATOM 0 H LYS A 150 -3.829 7.818 -11.880 1.00 0.00 H new ATOM 0 HA LYS A 150 -6.683 8.217 -12.237 1.00 0.00 H new ATOM 0 HB2 LYS A 150 -5.854 10.143 -13.596 1.00 0.00 H new ATOM 0 HB3 LYS A 150 -5.160 10.135 -11.986 1.00 0.00 H new ATOM 0 HG2 LYS A 150 -3.206 8.739 -13.203 1.00 0.00 H new ATOM 0 HG3 LYS A 150 -3.827 9.544 -14.631 1.00 0.00 H new ATOM 0 HD2 LYS A 150 -2.126 11.002 -13.740 1.00 0.00 H new ATOM 0 HD3 LYS A 150 -3.658 11.757 -13.346 1.00 0.00 H new ATOM 0 HE2 LYS A 150 -3.548 10.508 -11.087 1.00 0.00 H new ATOM 0 HE3 LYS A 150 -1.896 10.090 -11.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 150 -1.992 12.086 -10.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 150 -1.383 12.444 -11.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 150 -2.984 12.848 -11.313 1.00 0.00 H new ATOM 423 N GLU A 151 -5.064 6.472 -14.298 1.00 0.00 N ATOM 424 CA GLU A 151 -5.134 5.652 -15.501 1.00 0.00 C ATOM 425 C GLU A 151 -5.400 4.187 -15.151 1.00 0.00 C ATOM 426 O GLU A 151 -5.423 3.333 -16.036 1.00 0.00 O ATOM 427 CB GLU A 151 -3.835 5.765 -16.291 1.00 0.00 C ATOM 428 CG GLU A 151 -3.412 7.215 -16.493 1.00 0.00 C ATOM 429 CD GLU A 151 -2.450 7.329 -17.667 1.00 0.00 C ATOM 430 OE1 GLU A 151 -2.928 7.169 -18.813 1.00 0.00 O ATOM 431 OE2 GLU A 151 -1.249 7.568 -17.411 1.00 0.00 O ATOM 0 H GLU A 151 -4.326 6.187 -13.654 1.00 0.00 H new ATOM 0 HA GLU A 151 -5.960 6.017 -16.111 1.00 0.00 H new ATOM 0 HB2 GLU A 151 -3.045 5.227 -15.768 1.00 0.00 H new ATOM 0 HB3 GLU A 151 -3.959 5.285 -17.262 1.00 0.00 H new ATOM 0 HG2 GLU A 151 -4.290 7.835 -16.673 1.00 0.00 H new ATOM 0 HG3 GLU A 151 -2.936 7.591 -15.587 1.00 0.00 H new ATOM 438 N CYS A 152 -5.597 3.904 -13.862 1.00 0.00 N ATOM 439 CA CYS A 152 -5.916 2.576 -13.376 1.00 0.00 C ATOM 440 C CYS A 152 -7.226 2.068 -13.970 1.00 0.00 C ATOM 441 O CYS A 152 -8.011 2.844 -14.516 1.00 0.00 O ATOM 442 CB CYS A 152 -5.946 2.598 -11.852 1.00 0.00 C ATOM 443 SG CYS A 152 -5.623 0.918 -11.287 1.00 0.00 S ATOM 0 H CYS A 152 -5.537 4.605 -13.123 1.00 0.00 H new ATOM 0 HA CYS A 152 -5.145 1.876 -13.698 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -5.195 3.286 -11.463 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -6.914 2.945 -11.491 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.456 0.869 -10.716 1.00 0.00 H new ATOM 570 N LYS A 160 -1.096 -1.291 -0.038 1.00 0.00 N ATOM 571 CA LYS A 160 -0.348 -2.168 0.851 1.00 0.00 C ATOM 572 C LYS A 160 1.001 -1.568 1.227 1.00 0.00 C ATOM 573 O LYS A 160 1.511 -0.677 0.542 1.00 0.00 O ATOM 574 CB LYS A 160 -0.122 -3.497 0.135 1.00 0.00 C ATOM 575 CG LYS A 160 -1.429 -4.218 -0.171 1.00 0.00 C ATOM 576 CD LYS A 160 -1.271 -5.181 -1.341 1.00 0.00 C ATOM 577 CE LYS A 160 -2.473 -4.988 -2.265 1.00 0.00 C ATOM 578 NZ LYS A 160 -2.428 -5.923 -3.407 1.00 0.00 N ATOM 0 HA LYS A 160 -0.920 -2.306 1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 160 0.419 -3.319 -0.795 1.00 0.00 H new ATOM 0 HB3 LYS A 160 0.508 -4.137 0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 160 -1.759 -4.766 0.711 1.00 0.00 H new ATOM 0 HG3 LYS A 160 -2.204 -3.487 -0.401 1.00 0.00 H new ATOM 0 HD2 LYS A 160 -0.342 -4.984 -1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 160 -1.223 -6.210 -0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 160 -3.394 -5.141 -1.703 1.00 0.00 H new ATOM 0 HE3 LYS A 160 -2.491 -3.962 -2.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 160 -3.257 -5.768 -4.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 160 -1.560 -5.759 -3.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 160 -2.436 -6.902 -3.055 1.00 0.00 H new ATOM 592 N CYS A 161 1.576 -2.073 2.319 1.00 0.00 N ATOM 593 CA CYS A 161 2.916 -1.730 2.771 1.00 0.00 C ATOM 594 C CYS A 161 3.929 -1.985 1.649 1.00 0.00 C ATOM 595 O CYS A 161 3.969 -3.069 1.074 1.00 0.00 O ATOM 596 CB CYS A 161 3.186 -2.579 4.016 1.00 0.00 C ATOM 597 SG CYS A 161 4.869 -2.394 4.649 1.00 0.00 S ATOM 0 H CYS A 161 1.108 -2.747 2.925 1.00 0.00 H new ATOM 0 HA CYS A 161 3.008 -0.674 3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 161 2.478 -2.303 4.797 1.00 0.00 H new ATOM 0 HB3 CYS A 161 3.006 -3.628 3.779 1.00 0.00 H new ATOM 0 HG CYS A 161 4.840 -2.332 5.947 1.00 0.00 H new ATOM 602 N HIS A 162 4.752 -0.976 1.336 1.00 0.00 N ATOM 603 CA HIS A 162 5.808 -1.064 0.333 1.00 0.00 C ATOM 604 C HIS A 162 6.918 -2.009 0.790 1.00 0.00 C ATOM 605 O HIS A 162 7.967 -2.077 0.148 1.00 0.00 O ATOM 606 CB HIS A 162 6.426 0.324 0.099 1.00 0.00 C ATOM 607 CG HIS A 162 5.564 1.274 -0.693 1.00 0.00 C ATOM 608 ND1 HIS A 162 4.702 0.912 -1.729 1.00 0.00 N ATOM 609 CD2 HIS A 162 5.519 2.627 -0.521 1.00 0.00 C ATOM 610 CE1 HIS A 162 4.165 2.065 -2.164 1.00 0.00 C ATOM 611 NE2 HIS A 162 4.638 3.106 -1.457 1.00 0.00 N ATOM 0 H HIS A 162 4.697 -0.061 1.784 1.00 0.00 H new ATOM 0 HA HIS A 162 5.362 -1.444 -0.586 1.00 0.00 H new ATOM 0 HB2 HIS A 162 6.646 0.776 1.066 1.00 0.00 H new ATOM 0 HB3 HIS A 162 7.377 0.200 -0.419 1.00 0.00 H new ATOM 0 HD2 HIS A 162 6.068 3.206 0.207 1.00 0.00 H new ATOM 0 HE1 HIS A 162 3.451 2.144 -2.971 1.00 0.00 H new ATOM 0 HE2 HIS A 162 4.385 4.085 -1.593 1.00 0.00 H new ATOM 619 N PHE A 163 6.705 -2.734 1.889 1.00 0.00 N ATOM 620 CA PHE A 163 7.764 -3.487 2.529 1.00 0.00 C ATOM 621 C PHE A 163 7.364 -4.924 2.833 1.00 0.00 C ATOM 622 O PHE A 163 8.197 -5.826 2.729 1.00 0.00 O ATOM 623 CB PHE A 163 8.069 -2.745 3.819 1.00 0.00 C ATOM 624 CG PHE A 163 9.456 -2.948 4.360 1.00 0.00 C ATOM 625 CD1 PHE A 163 9.768 -4.106 5.076 1.00 0.00 C ATOM 626 CD2 PHE A 163 10.429 -1.959 4.142 1.00 0.00 C ATOM 627 CE1 PHE A 163 11.071 -4.280 5.568 1.00 0.00 C ATOM 628 CE2 PHE A 163 11.720 -2.127 4.645 1.00 0.00 C ATOM 629 CZ PHE A 163 12.042 -3.290 5.351 1.00 0.00 C ATOM 0 H PHE A 163 5.799 -2.810 2.351 1.00 0.00 H new ATOM 0 HA PHE A 163 8.628 -3.557 1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 163 7.914 -1.679 3.652 1.00 0.00 H new ATOM 0 HB3 PHE A 163 7.351 -3.057 4.577 1.00 0.00 H new ATOM 0 HD1 PHE A 163 9.014 -4.860 5.249 1.00 0.00 H new ATOM 0 HD2 PHE A 163 10.178 -1.068 3.585 1.00 0.00 H new ATOM 0 HE1 PHE A 163 11.327 -5.176 6.114 1.00 0.00 H new ATOM 0 HE2 PHE A 163 12.467 -1.362 4.490 1.00 0.00 H new ATOM 0 HZ PHE A 163 13.043 -3.427 5.731 1.00 0.00 H new ATOM 639 N CYS A 164 6.104 -5.148 3.203 1.00 0.00 N ATOM 640 CA CYS A 164 5.603 -6.489 3.467 1.00 0.00 C ATOM 641 C CYS A 164 4.238 -6.723 2.812 1.00 0.00 C ATOM 642 O CYS A 164 3.594 -7.747 3.045 1.00 0.00 O ATOM 643 CB CYS A 164 5.511 -6.645 4.977 1.00 0.00 C ATOM 644 SG CYS A 164 4.185 -5.576 5.547 1.00 0.00 S ATOM 0 H CYS A 164 5.410 -4.410 3.326 1.00 0.00 H new ATOM 0 HA CYS A 164 6.279 -7.230 3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 164 5.310 -7.682 5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 164 6.455 -6.372 5.449 1.00 0.00 H new ATOM 0 HG CYS A 164 4.490 -4.337 5.300 1.00 0.00 H new ATOM 649 N GLN A 165 3.802 -5.759 1.995 1.00 0.00 N ATOM 650 CA GLN A 165 2.509 -5.748 1.319 1.00 0.00 C ATOM 651 C GLN A 165 1.327 -5.954 2.261 1.00 0.00 C ATOM 652 O GLN A 165 0.273 -6.421 1.830 1.00 0.00 O ATOM 653 CB GLN A 165 2.492 -6.711 0.127 1.00 0.00 C ATOM 654 CG GLN A 165 3.319 -6.175 -1.039 1.00 0.00 C ATOM 655 CD GLN A 165 4.818 -6.248 -0.774 1.00 0.00 C ATOM 656 OE1 GLN A 165 5.424 -7.302 -0.939 1.00 0.00 O ATOM 657 NE2 GLN A 165 5.430 -5.141 -0.363 1.00 0.00 N ATOM 0 H GLN A 165 4.364 -4.935 1.781 1.00 0.00 H new ATOM 0 HA GLN A 165 2.378 -4.741 0.923 1.00 0.00 H new ATOM 0 HB2 GLN A 165 2.883 -7.680 0.436 1.00 0.00 H new ATOM 0 HB3 GLN A 165 1.464 -6.871 -0.198 1.00 0.00 H new ATOM 0 HG2 GLN A 165 3.084 -6.744 -1.939 1.00 0.00 H new ATOM 0 HG3 GLN A 165 3.038 -5.140 -1.234 1.00 0.00 H new ATOM 0 HE21 GLN A 165 4.897 -4.281 -0.236 1.00 0.00 H new ATOM 0 HE22 GLN A 165 6.432 -5.152 -0.175 1.00 0.00 H new ATOM 666 N SER A 166 1.472 -5.610 3.544 1.00 0.00 N ATOM 667 CA SER A 166 0.379 -5.688 4.497 1.00 0.00 C ATOM 668 C SER A 166 -0.432 -4.392 4.487 1.00 0.00 C ATOM 669 O SER A 166 0.099 -3.330 4.813 1.00 0.00 O ATOM 670 CB SER A 166 0.957 -5.911 5.895 1.00 0.00 C ATOM 671 OG SER A 166 1.710 -7.105 5.921 1.00 0.00 O ATOM 0 H SER A 166 2.348 -5.272 3.942 1.00 0.00 H new ATOM 0 HA SER A 166 -0.277 -6.514 4.222 1.00 0.00 H new ATOM 0 HB2 SER A 166 1.588 -5.067 6.176 1.00 0.00 H new ATOM 0 HB3 SER A 166 0.151 -5.964 6.627 1.00 0.00 H new ATOM 0 HG SER A 166 2.620 -6.925 5.604 1.00 0.00 H new ATOM 677 N ILE A 167 -1.711 -4.470 4.118 1.00 0.00 N ATOM 678 CA ILE A 167 -2.652 -3.357 4.206 1.00 0.00 C ATOM 679 C ILE A 167 -2.937 -2.978 5.654 1.00 0.00 C ATOM 680 O ILE A 167 -3.399 -1.872 5.919 1.00 0.00 O ATOM 681 CB ILE A 167 -3.970 -3.740 3.536 1.00 0.00 C ATOM 682 CG1 ILE A 167 -4.572 -4.981 4.215 1.00 0.00 C ATOM 683 CG2 ILE A 167 -3.712 -4.000 2.062 1.00 0.00 C ATOM 684 CD1 ILE A 167 -5.606 -5.664 3.321 1.00 0.00 C ATOM 0 H ILE A 167 -2.127 -5.323 3.744 1.00 0.00 H new ATOM 0 HA ILE A 167 -2.199 -2.503 3.702 1.00 0.00 H new ATOM 0 HB ILE A 167 -4.688 -2.926 3.637 1.00 0.00 H new ATOM 0 HG12 ILE A 167 -3.777 -5.686 4.457 1.00 0.00 H new ATOM 0 HG13 ILE A 167 -5.039 -4.691 5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 167 -4.646 -4.275 1.572 1.00 0.00 H new ATOM 0 HG22 ILE A 167 -3.310 -3.099 1.598 1.00 0.00 H new ATOM 0 HG23 ILE A 167 -2.994 -4.813 1.956 1.00 0.00 H new ATOM 0 HD11 ILE A 167 -6.010 -6.537 3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 167 -6.414 -4.966 3.101 1.00 0.00 H new ATOM 0 HD13 ILE A 167 -5.133 -5.977 2.390 1.00 0.00 H new ATOM 696 N SER A 168 -2.662 -3.895 6.582 1.00 0.00 N ATOM 697 CA SER A 168 -2.816 -3.675 8.012 1.00 0.00 C ATOM 698 C SER A 168 -2.152 -2.369 8.436 1.00 0.00 C ATOM 699 O SER A 168 -2.733 -1.586 9.186 1.00 0.00 O ATOM 700 CB SER A 168 -2.297 -4.889 8.778 1.00 0.00 C ATOM 701 OG SER A 168 -0.913 -5.055 8.583 1.00 0.00 O ATOM 0 H SER A 168 -2.320 -4.828 6.352 1.00 0.00 H new ATOM 0 HA SER A 168 -3.873 -3.567 8.255 1.00 0.00 H new ATOM 0 HB2 SER A 168 -2.506 -4.769 9.841 1.00 0.00 H new ATOM 0 HB3 SER A 168 -2.824 -5.784 8.448 1.00 0.00 H new ATOM 0 HG SER A 168 -0.428 -4.355 9.067 1.00 0.00 H new ATOM 707 N HIS A 169 -0.925 -2.146 7.954 1.00 0.00 N ATOM 708 CA HIS A 169 -0.130 -0.970 8.265 1.00 0.00 C ATOM 709 C HIS A 169 0.468 -0.398 6.987 1.00 0.00 C ATOM 710 O HIS A 169 0.001 -0.679 5.884 1.00 0.00 O ATOM 711 CB HIS A 169 0.963 -1.362 9.265 1.00 0.00 C ATOM 712 CG HIS A 169 1.839 -2.494 8.787 1.00 0.00 C ATOM 713 ND1 HIS A 169 1.756 -3.801 9.200 1.00 0.00 N ATOM 714 CD2 HIS A 169 2.858 -2.422 7.876 1.00 0.00 C ATOM 715 CE1 HIS A 169 2.700 -4.500 8.550 1.00 0.00 C ATOM 716 NE2 HIS A 169 3.412 -3.699 7.736 1.00 0.00 N ATOM 0 H HIS A 169 -0.454 -2.796 7.325 1.00 0.00 H new ATOM 0 HA HIS A 169 -0.756 -0.198 8.714 1.00 0.00 H new ATOM 0 HB2 HIS A 169 1.587 -0.492 9.469 1.00 0.00 H new ATOM 0 HB3 HIS A 169 0.496 -1.648 10.208 1.00 0.00 H new ATOM 0 HD2 HIS A 169 3.179 -1.532 7.355 1.00 0.00 H new ATOM 0 HE1 HIS A 169 2.866 -5.561 8.665 1.00 0.00 H new ATOM 0 HE2 HIS A 169 4.195 -3.968 7.140 1.00 0.00 H new ATOM 724 N MET A 170 1.515 0.421 7.128 1.00 0.00 N ATOM 725 CA MET A 170 2.244 1.009 6.022 1.00 0.00 C ATOM 726 C MET A 170 3.725 0.770 6.268 1.00 0.00 C ATOM 727 O MET A 170 4.115 0.463 7.388 1.00 0.00 O ATOM 728 CB MET A 170 1.985 2.516 6.006 1.00 0.00 C ATOM 729 CG MET A 170 0.534 2.879 5.711 1.00 0.00 C ATOM 730 SD MET A 170 0.192 3.270 3.977 1.00 0.00 S ATOM 731 CE MET A 170 0.459 1.658 3.201 1.00 0.00 C ATOM 0 H MET A 170 1.880 0.694 8.040 1.00 0.00 H new ATOM 0 HA MET A 170 1.931 0.571 5.074 1.00 0.00 H new ATOM 0 HB2 MET A 170 2.267 2.936 6.971 1.00 0.00 H new ATOM 0 HB3 MET A 170 2.627 2.979 5.257 1.00 0.00 H new ATOM 0 HG2 MET A 170 -0.103 2.049 6.015 1.00 0.00 H new ATOM 0 HG3 MET A 170 0.256 3.736 6.325 1.00 0.00 H new ATOM 0 HE1 MET A 170 -0.054 1.627 2.240 1.00 0.00 H new ATOM 0 HE2 MET A 170 1.527 1.501 3.047 1.00 0.00 H new ATOM 0 HE3 MET A 170 0.066 0.873 3.847 1.00 0.00 H new ATOM 741 N VAL A 171 4.565 0.914 5.244 1.00 0.00 N ATOM 742 CA VAL A 171 6.003 0.808 5.434 1.00 0.00 C ATOM 743 C VAL A 171 6.449 1.828 6.464 1.00 0.00 C ATOM 744 O VAL A 171 7.475 1.658 7.114 1.00 0.00 O ATOM 745 CB VAL A 171 6.729 1.045 4.119 1.00 0.00 C ATOM 746 CG1 VAL A 171 6.662 2.517 3.746 1.00 0.00 C ATOM 747 CG2 VAL A 171 8.193 0.663 4.242 1.00 0.00 C ATOM 0 H VAL A 171 4.274 1.103 4.285 1.00 0.00 H new ATOM 0 HA VAL A 171 6.245 -0.195 5.786 1.00 0.00 H new ATOM 0 HB VAL A 171 6.247 0.434 3.356 1.00 0.00 H new ATOM 0 HG11 VAL A 171 7.185 2.678 2.803 1.00 0.00 H new ATOM 0 HG12 VAL A 171 5.620 2.818 3.639 1.00 0.00 H new ATOM 0 HG13 VAL A 171 7.134 3.112 4.528 1.00 0.00 H new ATOM 0 HG21 VAL A 171 8.696 0.839 3.291 1.00 0.00 H new ATOM 0 HG22 VAL A 171 8.663 1.267 5.019 1.00 0.00 H new ATOM 0 HG23 VAL A 171 8.273 -0.392 4.505 1.00 0.00 H new ATOM 757 N ALA A 172 5.653 2.889 6.607 1.00 0.00 N ATOM 758 CA ALA A 172 5.902 3.933 7.565 1.00 0.00 C ATOM 759 C ALA A 172 5.821 3.400 8.991 1.00 0.00 C ATOM 760 O ALA A 172 6.177 4.093 9.943 1.00 0.00 O ATOM 761 CB ALA A 172 4.871 5.034 7.346 1.00 0.00 C ATOM 0 H ALA A 172 4.812 3.036 6.049 1.00 0.00 H new ATOM 0 HA ALA A 172 6.909 4.327 7.425 1.00 0.00 H new ATOM 0 HB1 ALA A 172 5.040 5.838 8.062 1.00 0.00 H new ATOM 0 HB2 ALA A 172 4.965 5.425 6.333 1.00 0.00 H new ATOM 0 HB3 ALA A 172 3.869 4.628 7.486 1.00 0.00 H new ATOM 767 N SER A 173 5.347 2.164 9.123 1.00 0.00 N ATOM 768 CA SER A 173 5.122 1.501 10.390 1.00 0.00 C ATOM 769 C SER A 173 5.439 0.010 10.301 1.00 0.00 C ATOM 770 O SER A 173 5.092 -0.741 11.211 1.00 0.00 O ATOM 771 CB SER A 173 3.651 1.664 10.755 1.00 0.00 C ATOM 772 OG SER A 173 3.457 1.439 12.137 1.00 0.00 O ATOM 0 H SER A 173 5.103 1.583 8.321 1.00 0.00 H new ATOM 0 HA SER A 173 5.774 1.947 11.142 1.00 0.00 H new ATOM 0 HB2 SER A 173 3.314 2.667 10.493 1.00 0.00 H new ATOM 0 HB3 SER A 173 3.047 0.964 10.178 1.00 0.00 H new ATOM 0 HG SER A 173 3.934 0.626 12.406 1.00 0.00 H new ATOM 778 N CYS A 174 6.085 -0.424 9.213 1.00 0.00 N ATOM 779 CA CYS A 174 6.302 -1.856 9.024 1.00 0.00 C ATOM 780 C CYS A 174 6.989 -2.457 10.252 1.00 0.00 C ATOM 781 O CYS A 174 7.995 -1.926 10.718 1.00 0.00 O ATOM 782 CB CYS A 174 7.106 -2.131 7.754 1.00 0.00 C ATOM 783 SG CYS A 174 6.870 -3.859 7.272 1.00 0.00 S ATOM 0 H CYS A 174 6.454 0.175 8.475 1.00 0.00 H new ATOM 0 HA CYS A 174 5.330 -2.335 8.905 1.00 0.00 H new ATOM 0 HB2 CYS A 174 6.781 -1.468 6.952 1.00 0.00 H new ATOM 0 HB3 CYS A 174 8.163 -1.929 7.926 1.00 0.00 H new ATOM 0 HG CYS A 174 6.040 -3.921 6.273 1.00 0.00 H new ATOM 788 N PRO A 175 6.462 -3.563 10.787 1.00 0.00 N ATOM 789 CA PRO A 175 7.029 -4.242 11.935 1.00 0.00 C ATOM 790 C PRO A 175 8.311 -4.970 11.549 1.00 0.00 C ATOM 791 O PRO A 175 9.091 -5.347 12.421 1.00 0.00 O ATOM 792 CB PRO A 175 5.952 -5.239 12.360 1.00 0.00 C ATOM 793 CG PRO A 175 5.254 -5.574 11.047 1.00 0.00 C ATOM 794 CD PRO A 175 5.270 -4.239 10.322 1.00 0.00 C ATOM 0 HA PRO A 175 7.295 -3.552 12.735 1.00 0.00 H new ATOM 0 HB2 PRO A 175 6.384 -6.125 12.825 1.00 0.00 H new ATOM 0 HB3 PRO A 175 5.263 -4.804 13.083 1.00 0.00 H new ATOM 0 HG2 PRO A 175 5.785 -6.346 10.490 1.00 0.00 H new ATOM 0 HG3 PRO A 175 4.239 -5.938 11.207 1.00 0.00 H new ATOM 0 HD2 PRO A 175 5.294 -4.379 9.241 1.00 0.00 H new ATOM 0 HD3 PRO A 175 4.376 -3.658 10.548 1.00 0.00 H new ATOM 802 N LEU A 176 8.537 -5.172 10.249 1.00 0.00 N ATOM 803 CA LEU A 176 9.713 -5.873 9.767 1.00 0.00 C ATOM 804 C LEU A 176 10.908 -4.937 9.703 1.00 0.00 C ATOM 805 O LEU A 176 11.956 -5.229 10.273 1.00 0.00 O ATOM 806 CB LEU A 176 9.439 -6.395 8.360 1.00 0.00 C ATOM 807 CG LEU A 176 8.180 -7.253 8.280 1.00 0.00 C ATOM 808 CD1 LEU A 176 8.082 -7.797 6.862 1.00 0.00 C ATOM 809 CD2 LEU A 176 8.247 -8.399 9.278 1.00 0.00 C ATOM 0 H LEU A 176 7.910 -4.854 9.510 1.00 0.00 H new ATOM 0 HA LEU A 176 9.933 -6.692 10.451 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.341 -5.551 7.677 1.00 0.00 H new ATOM 0 HB3 LEU A 176 10.294 -6.981 8.022 1.00 0.00 H new ATOM 0 HG LEU A 176 7.302 -6.655 8.523 1.00 0.00 H new ATOM 0 HD11 LEU A 176 7.190 -8.417 6.771 1.00 0.00 H new ATOM 0 HD12 LEU A 176 8.021 -6.968 6.157 1.00 0.00 H new ATOM 0 HD13 LEU A 176 8.965 -8.397 6.641 1.00 0.00 H new ATOM 0 HD21 LEU A 176 7.340 -8.999 9.205 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.113 -9.023 9.058 1.00 0.00 H new ATOM 0 HD23 LEU A 176 8.336 -7.998 10.287 1.00 0.00 H new ATOM 821 N LYS A 177 10.750 -3.809 9.007 1.00 0.00 N ATOM 822 CA LYS A 177 11.856 -2.896 8.785 1.00 0.00 C ATOM 823 C LYS A 177 12.477 -2.455 10.105 1.00 0.00 C ATOM 824 O LYS A 177 13.593 -1.948 10.115 1.00 0.00 O ATOM 825 CB LYS A 177 11.381 -1.688 7.984 1.00 0.00 C ATOM 826 CG LYS A 177 10.577 -0.742 8.865 1.00 0.00 C ATOM 827 CD LYS A 177 10.166 0.501 8.082 1.00 0.00 C ATOM 828 CE LYS A 177 11.369 1.370 7.728 1.00 0.00 C ATOM 829 NZ LYS A 177 11.934 2.025 8.921 1.00 0.00 N ATOM 0 H LYS A 177 9.867 -3.513 8.591 1.00 0.00 H new ATOM 0 HA LYS A 177 12.625 -3.418 8.215 1.00 0.00 H new ATOM 0 HB2 LYS A 177 12.239 -1.162 7.565 1.00 0.00 H new ATOM 0 HB3 LYS A 177 10.770 -2.019 7.145 1.00 0.00 H new ATOM 0 HG2 LYS A 177 9.690 -1.252 9.241 1.00 0.00 H new ATOM 0 HG3 LYS A 177 11.170 -0.452 9.733 1.00 0.00 H new ATOM 0 HD2 LYS A 177 9.652 0.202 7.168 1.00 0.00 H new ATOM 0 HD3 LYS A 177 9.457 1.084 8.670 1.00 0.00 H new ATOM 0 HE2 LYS A 177 12.134 0.757 7.252 1.00 0.00 H new ATOM 0 HE3 LYS A 177 11.071 2.127 7.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 177 12.636 2.734 8.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 177 11.173 2.491 9.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 177 12.393 1.312 9.524 1.00 0.00 H new ATOM 843 N ALA A 178 11.753 -2.654 11.208 1.00 0.00 N ATOM 844 CA ALA A 178 12.238 -2.317 12.527 1.00 0.00 C ATOM 845 C ALA A 178 13.561 -3.019 12.827 1.00 0.00 C ATOM 846 O ALA A 178 14.285 -2.633 13.743 1.00 0.00 O ATOM 847 CB ALA A 178 11.187 -2.722 13.552 1.00 0.00 C ATOM 0 H ALA A 178 10.815 -3.054 11.201 1.00 0.00 H new ATOM 0 HA ALA A 178 12.417 -1.243 12.575 1.00 0.00 H new ATOM 0 HB1 ALA A 178 11.540 -2.473 14.553 1.00 0.00 H new ATOM 0 HB2 ALA A 178 10.258 -2.188 13.352 1.00 0.00 H new ATOM 0 HB3 ALA A 178 11.009 -3.795 13.486 1.00 0.00 H new ATOM 853 N GLN A 179 13.877 -4.054 12.043 1.00 0.00 N ATOM 854 CA GLN A 179 15.145 -4.752 12.149 1.00 0.00 C ATOM 855 C GLN A 179 15.690 -5.163 10.778 1.00 0.00 C ATOM 856 O GLN A 179 16.817 -5.646 10.703 1.00 0.00 O ATOM 857 CB GLN A 179 14.984 -5.955 13.083 1.00 0.00 C ATOM 858 CG GLN A 179 13.868 -6.906 12.637 1.00 0.00 C ATOM 859 CD GLN A 179 12.502 -6.517 13.179 1.00 0.00 C ATOM 860 OE1 GLN A 179 12.384 -5.894 14.233 1.00 0.00 O ATOM 861 NE2 GLN A 179 11.446 -6.886 12.460 1.00 0.00 N ATOM 0 H GLN A 179 13.258 -4.424 11.322 1.00 0.00 H new ATOM 0 HA GLN A 179 15.884 -4.073 12.574 1.00 0.00 H new ATOM 0 HB2 GLN A 179 15.925 -6.503 13.129 1.00 0.00 H new ATOM 0 HB3 GLN A 179 14.772 -5.601 14.092 1.00 0.00 H new ATOM 0 HG2 GLN A 179 13.828 -6.925 11.548 1.00 0.00 H new ATOM 0 HG3 GLN A 179 14.108 -7.917 12.965 1.00 0.00 H new ATOM 0 HE21 GLN A 179 11.577 -7.402 11.590 1.00 0.00 H new ATOM 0 HE22 GLN A 179 10.505 -6.653 12.779 1.00 0.00 H new ATOM 870 N GLN A 180 14.925 -4.982 9.695 1.00 0.00 N ATOM 871 CA GLN A 180 15.466 -5.213 8.354 1.00 0.00 C ATOM 872 C GLN A 180 16.036 -3.919 7.772 1.00 0.00 C ATOM 873 O GLN A 180 16.812 -3.954 6.820 1.00 0.00 O ATOM 874 CB GLN A 180 14.398 -5.737 7.387 1.00 0.00 C ATOM 875 CG GLN A 180 13.399 -6.703 8.006 1.00 0.00 C ATOM 876 CD GLN A 180 12.874 -7.718 6.997 1.00 0.00 C ATOM 877 OE1 GLN A 180 12.994 -7.533 5.792 1.00 0.00 O ATOM 878 NE2 GLN A 180 12.277 -8.801 7.485 1.00 0.00 N ATOM 0 H GLN A 180 13.950 -4.683 9.720 1.00 0.00 H new ATOM 0 HA GLN A 180 16.250 -5.962 8.462 1.00 0.00 H new ATOM 0 HB2 GLN A 180 13.854 -4.888 6.974 1.00 0.00 H new ATOM 0 HB3 GLN A 180 14.894 -6.234 6.553 1.00 0.00 H new ATOM 0 HG2 GLN A 180 13.872 -7.229 8.835 1.00 0.00 H new ATOM 0 HG3 GLN A 180 12.563 -6.141 8.421 1.00 0.00 H new ATOM 0 HE21 GLN A 180 12.193 -8.926 8.494 1.00 0.00 H new ATOM 0 HE22 GLN A 180 11.903 -9.507 6.851 1.00 0.00 H new ATOM 887 N GLY A 181 15.655 -2.773 8.339 1.00 0.00 N ATOM 888 CA GLY A 181 16.098 -1.479 7.849 1.00 0.00 C ATOM 889 C GLY A 181 15.518 -0.335 8.681 1.00 0.00 C ATOM 890 O GLY A 181 14.778 0.479 8.139 1.00 0.00 O ATOM 0 H GLY A 181 15.034 -2.722 9.146 1.00 0.00 H new ATOM 0 HA2 GLY A 181 17.187 -1.433 7.874 1.00 0.00 H new ATOM 0 HA3 GLY A 181 15.798 -1.361 6.808 1.00 0.00 H new