USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 358 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 11 CYS SG : rot 137:sc= -46.3! USER MOD Set 1.2: A 13 CYS SG : rot -71:sc= -39.2! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -18.5! C(o=-1.5e+02!,f=-2e+02!) USER MOD Set 1.4: A 37 CYS SG : rot 149:sc= -45.8! USER MOD Set 2.1: A 26 CYS SG : rot -68:sc= -58.4! USER MOD Set 2.2: A 29 CYS SG : rot 177:sc= -57.1! USER MOD Set 2.3: A 33 TYR OH : rot 180:sc= -6.35! USER MOD Set 2.4: A 53 CYS SG : rot -133:sc= -51.6! USER MOD Set 2.5: A 56 CYS SG : rot 180:sc= -48.4! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.0454 (180deg=-0.455) USER MOD Single : A 15 THR OG1 : rot 45:sc= 0.0474 USER MOD Single : A 17 TYR OH : rot 142:sc= -0.296! USER MOD Single : A 20 SER OG : rot 104:sc= 1.01 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.206 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.193 F(o=-0.88!,f=-0.19) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.294 F(o=-1.3!,f=-0.29) USER MOD Single : A 43 SER OG : rot -22:sc= -0.729 USER MOD Single : A 51 TYR OH : rot 150:sc= -2.19! USER MOD Single : A 55 GLN :FLIP amide:sc= -0.188 F(o=-0.96,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.092 9.329 6.645 1.00 16.66 N ATOM 110 CA LEU A 9 -3.515 8.590 5.454 1.00 16.66 C ATOM 111 C LEU A 9 -2.491 7.515 5.093 1.00 16.66 C ATOM 112 O LEU A 9 -1.290 7.754 5.147 1.00 16.66 O ATOM 113 CB LEU A 9 -3.651 9.553 4.285 1.00 25.00 C ATOM 114 CG LEU A 9 -4.425 10.800 4.725 1.00 25.00 C ATOM 115 CD1 LEU A 9 -4.326 11.868 3.637 1.00 50.00 C ATOM 116 CD2 LEU A 9 -5.897 10.442 4.952 1.00 50.00 C ATOM 0 HA LEU A 9 -4.472 8.112 5.665 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -2.664 9.837 3.919 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -4.169 9.065 3.459 1.00 25.00 H new ATOM 0 HG LEU A 9 -3.999 11.180 5.653 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -4.876 12.756 3.948 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.280 12.127 3.476 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -4.752 11.484 2.710 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -6.444 11.332 5.265 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.326 10.060 4.026 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -5.971 9.680 5.727 1.00 50.00 H new ATOM 128 N TYR A 10 -2.968 6.325 4.733 1.00 25.00 N ATOM 129 CA TYR A 10 -2.071 5.231 4.392 1.00 25.00 C ATOM 130 C TYR A 10 -2.055 4.986 2.888 1.00 25.00 C ATOM 131 O TYR A 10 -1.281 4.179 2.380 1.00 25.00 O ATOM 132 CB TYR A 10 -2.572 3.999 5.128 1.00 25.00 C ATOM 133 CG TYR A 10 -3.013 4.434 6.501 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.270 5.028 6.662 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.169 4.272 7.601 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.684 5.460 7.924 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.583 4.700 8.867 1.00 25.00 C ATOM 138 CZ TYR A 10 -3.841 5.295 9.029 1.00 25.00 C ATOM 139 OH TYR A 10 -4.248 5.721 10.278 1.00 25.00 O ATOM 0 H TYR A 10 -3.961 6.098 4.671 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.049 5.471 4.685 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.400 3.541 4.587 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.784 3.249 5.199 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.921 5.152 5.809 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.198 3.817 7.475 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.653 5.921 8.047 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -1.933 4.572 9.720 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.545 5.531 10.934 1.00 25.00 H new ATOM 149 N CYS A 11 -2.929 5.697 2.199 1.00 16.66 N ATOM 150 CA CYS A 11 -3.071 5.598 0.754 1.00 16.66 C ATOM 151 C CYS A 11 -2.437 6.800 0.063 1.00 16.66 C ATOM 152 O CYS A 11 -2.820 7.941 0.322 1.00 16.66 O ATOM 153 CB CYS A 11 -4.562 5.526 0.415 1.00 16.66 C ATOM 154 SG CYS A 11 -4.848 5.395 -1.397 1.00 16.66 S ATOM 0 H CYS A 11 -3.567 6.366 2.629 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.561 4.702 0.402 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -5.007 4.666 0.916 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.065 6.414 0.799 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.773 4.511 -1.628 1.00 16.66 H new ATOM 159 N ILE A 12 -1.492 6.547 -0.837 1.00 16.66 N ATOM 160 CA ILE A 12 -0.864 7.635 -1.566 1.00 16.66 C ATOM 161 C ILE A 12 -1.959 8.355 -2.328 1.00 16.66 C ATOM 162 O ILE A 12 -1.758 9.417 -2.918 1.00 16.66 O ATOM 163 CB ILE A 12 0.198 7.086 -2.530 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.480 6.419 -3.736 1.00 50.00 C ATOM 165 CG2 ILE A 12 1.057 6.048 -1.802 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.585 5.918 -4.715 1.00 50.00 C ATOM 0 H ILE A 12 -1.151 5.615 -1.074 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.361 8.321 -0.884 1.00 16.66 H new ATOM 0 HB ILE A 12 0.822 7.909 -2.877 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.101 5.588 -3.402 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.140 7.130 -4.234 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.812 5.657 -2.485 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.547 6.516 -0.948 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.424 5.231 -1.454 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.100 5.445 -5.569 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.187 6.759 -5.059 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.227 5.193 -4.215 1.00 50.00 H new ATOM 178 N CYS A 13 -3.128 7.735 -2.283 1.00 16.66 N ATOM 179 CA CYS A 13 -4.312 8.247 -2.933 1.00 16.66 C ATOM 180 C CYS A 13 -5.001 9.257 -2.015 1.00 16.66 C ATOM 181 O CYS A 13 -6.050 9.807 -2.353 1.00 16.66 O ATOM 182 CB CYS A 13 -5.255 7.078 -3.265 1.00 16.66 C ATOM 183 SG CYS A 13 -4.913 5.639 -2.161 1.00 16.66 S ATOM 0 H CYS A 13 -3.277 6.855 -1.789 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.041 8.751 -3.860 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.291 7.395 -3.149 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.126 6.784 -4.307 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.774 5.103 -2.487 1.00 16.66 H new ATOM 188 N LYS A 14 -4.381 9.500 -0.858 1.00 16.66 N ATOM 189 CA LYS A 14 -4.898 10.456 0.122 1.00 16.66 C ATOM 190 C LYS A 14 -6.206 9.983 0.758 1.00 16.66 C ATOM 191 O LYS A 14 -7.243 10.626 0.594 1.00 16.66 O ATOM 192 CB LYS A 14 -5.125 11.819 -0.538 1.00 25.00 C ATOM 193 CG LYS A 14 -3.801 12.348 -1.094 1.00 25.00 C ATOM 194 CD LYS A 14 -4.013 13.752 -1.663 1.00 25.00 C ATOM 195 CE LYS A 14 -2.729 14.228 -2.342 1.00 25.00 C ATOM 196 NZ LYS A 14 -2.490 13.424 -3.574 1.00 25.00 N ATOM 0 H LYS A 14 -3.514 9.043 -0.576 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.150 10.539 0.910 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.857 11.728 -1.340 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.533 12.522 0.188 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.047 12.373 -0.307 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.428 11.681 -1.871 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -4.834 13.745 -2.379 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -4.292 14.441 -0.865 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -2.809 15.285 -2.595 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -1.885 14.127 -1.660 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -1.870 13.954 -4.219 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -2.036 12.524 -3.318 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -3.397 13.233 -4.045 1.00 25.00 H new ATOM 210 N THR A 15 -6.160 8.872 1.495 1.00 25.00 N ATOM 211 CA THR A 15 -7.366 8.368 2.150 1.00 25.00 C ATOM 212 C THR A 15 -7.003 7.513 3.372 1.00 25.00 C ATOM 213 O THR A 15 -6.034 6.756 3.340 1.00 25.00 O ATOM 214 CB THR A 15 -8.202 7.561 1.142 1.00 50.00 C ATOM 215 OG1 THR A 15 -9.338 8.326 0.764 1.00 50.00 O ATOM 216 CG2 THR A 15 -8.669 6.233 1.750 1.00 50.00 C ATOM 0 H THR A 15 -5.320 8.315 1.651 1.00 25.00 H new ATOM 0 HA THR A 15 -7.959 9.212 2.502 1.00 25.00 H new ATOM 0 HB THR A 15 -7.582 7.343 0.273 1.00 50.00 H new ATOM 0 HG1 THR A 15 -9.065 9.249 0.581 1.00 50.00 H new ATOM 0 HG21 THR A 15 -9.258 5.684 1.015 1.00 50.00 H new ATOM 0 HG22 THR A 15 -7.801 5.639 2.037 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.281 6.431 2.630 1.00 50.00 H new ATOM 224 N PRO A 16 -7.765 7.618 4.439 1.00 50.00 N ATOM 225 CA PRO A 16 -7.517 6.833 5.689 1.00 50.00 C ATOM 226 C PRO A 16 -7.720 5.333 5.476 1.00 50.00 C ATOM 227 O PRO A 16 -8.398 4.917 4.537 1.00 50.00 O ATOM 228 CB PRO A 16 -8.536 7.391 6.690 1.00 50.00 C ATOM 229 CG PRO A 16 -9.613 8.003 5.858 1.00 50.00 C ATOM 230 CD PRO A 16 -8.944 8.493 4.575 1.00 50.00 C ATOM 0 HA PRO A 16 -6.487 6.932 6.033 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -8.933 6.602 7.328 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.078 8.131 7.346 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.392 7.274 5.635 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.090 8.828 6.387 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.610 8.404 3.717 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -8.658 9.542 4.648 1.00 50.00 H new ATOM 238 N TYR A 17 -7.123 4.526 6.350 1.00 25.00 N ATOM 239 CA TYR A 17 -7.241 3.082 6.244 1.00 25.00 C ATOM 240 C TYR A 17 -8.653 2.628 6.567 1.00 25.00 C ATOM 241 O TYR A 17 -9.274 3.109 7.515 1.00 25.00 O ATOM 242 CB TYR A 17 -6.284 2.399 7.220 1.00 25.00 C ATOM 243 CG TYR A 17 -6.206 0.930 6.890 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.252 0.068 7.238 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.084 0.431 6.226 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.172 -1.292 6.920 1.00 50.00 C ATOM 247 CE2 TYR A 17 -4.999 -0.928 5.911 1.00 25.00 C ATOM 248 CZ TYR A 17 -6.046 -1.791 6.258 1.00 50.00 C ATOM 249 OH TYR A 17 -5.964 -3.134 5.956 1.00 50.00 O ATOM 0 H TYR A 17 -6.556 4.850 7.134 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.994 2.807 5.219 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.295 2.852 7.155 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -6.631 2.536 8.244 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.121 0.452 7.752 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.279 1.098 5.955 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.980 -1.957 7.186 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -4.128 -1.312 5.401 1.00 25.00 H new ATOM 0 HH TYR A 17 -5.539 -3.247 5.080 1.00 50.00 H new ATOM 259 N ASP A 18 -9.137 1.673 5.792 1.00 25.00 N ATOM 260 CA ASP A 18 -10.465 1.118 6.015 1.00 25.00 C ATOM 261 C ASP A 18 -10.432 -0.383 5.783 1.00 25.00 C ATOM 262 O ASP A 18 -9.955 -0.851 4.751 1.00 25.00 O ATOM 263 CB ASP A 18 -11.491 1.756 5.083 1.00 50.00 C ATOM 264 CG ASP A 18 -12.902 1.465 5.586 1.00 50.00 C ATOM 265 OD1 ASP A 18 -13.385 2.229 6.406 1.00 50.00 O ATOM 266 OD2 ASP A 18 -13.475 0.482 5.150 1.00 50.00 O ATOM 0 H ASP A 18 -8.634 1.265 5.004 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.758 1.330 7.043 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.329 2.833 5.032 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.368 1.367 4.072 1.00 50.00 H new ATOM 271 N GLU A 19 -10.934 -1.129 6.746 1.00 25.00 N ATOM 272 CA GLU A 19 -10.952 -2.578 6.646 1.00 25.00 C ATOM 273 C GLU A 19 -11.705 -3.028 5.399 1.00 25.00 C ATOM 274 O GLU A 19 -11.493 -4.134 4.900 1.00 25.00 O ATOM 275 CB GLU A 19 -11.609 -3.161 7.886 1.00 50.00 C ATOM 276 CG GLU A 19 -10.776 -2.805 9.119 1.00 50.00 C ATOM 277 CD GLU A 19 -11.380 -3.450 10.361 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.471 -3.986 10.255 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.743 -3.399 11.400 1.00 50.00 O ATOM 0 H GLU A 19 -11.335 -0.758 7.607 1.00 25.00 H new ATOM 0 HA GLU A 19 -9.925 -2.936 6.571 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.621 -2.770 7.992 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.694 -4.244 7.791 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.749 -3.146 8.985 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.739 -1.723 9.243 1.00 50.00 H new ATOM 286 N SER A 20 -12.568 -2.158 4.886 1.00 50.00 N ATOM 287 CA SER A 20 -13.323 -2.478 3.678 1.00 50.00 C ATOM 288 C SER A 20 -12.342 -2.556 2.528 1.00 50.00 C ATOM 289 O SER A 20 -12.475 -3.358 1.604 1.00 50.00 O ATOM 290 CB SER A 20 -14.373 -1.402 3.398 1.00 50.00 C ATOM 291 OG SER A 20 -15.135 -1.173 4.577 1.00 50.00 O ATOM 0 H SER A 20 -12.761 -1.237 5.281 1.00 50.00 H new ATOM 0 HA SER A 20 -13.844 -3.427 3.804 1.00 50.00 H new ATOM 0 HB2 SER A 20 -13.889 -0.479 3.079 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.026 -1.717 2.584 1.00 50.00 H new ATOM 0 HG SER A 20 -14.850 -0.332 4.992 1.00 50.00 H new ATOM 297 N LYS A 21 -11.336 -1.710 2.643 1.00 16.66 N ATOM 298 CA LYS A 21 -10.260 -1.627 1.681 1.00 16.66 C ATOM 299 C LYS A 21 -9.209 -2.652 2.026 1.00 16.66 C ATOM 300 O LYS A 21 -9.038 -3.022 3.187 1.00 16.66 O ATOM 301 CB LYS A 21 -9.648 -0.241 1.756 1.00 16.66 C ATOM 302 CG LYS A 21 -9.637 0.374 0.377 1.00 16.66 C ATOM 303 CD LYS A 21 -11.079 0.701 -0.054 1.00 25.00 C ATOM 304 CE LYS A 21 -11.343 0.154 -1.461 1.00 50.00 C ATOM 305 NZ LYS A 21 -12.592 0.760 -2.002 1.00 50.00 N ATOM 0 H LYS A 21 -11.244 -1.054 3.418 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.639 -1.815 0.676 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.219 0.385 2.441 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -8.633 -0.300 2.149 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.032 1.281 0.377 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.181 -0.313 -0.335 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.786 0.266 0.653 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.236 1.780 -0.039 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -10.502 0.382 -2.116 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -11.437 -0.932 -1.429 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -12.772 0.390 -2.957 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -13.391 0.521 -1.381 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -12.486 1.794 -2.046 1.00 50.00 H new ATOM 319 N PHE A 22 -8.496 -3.092 1.018 1.00 16.66 N ATOM 320 CA PHE A 22 -7.443 -4.052 1.222 1.00 16.66 C ATOM 321 C PHE A 22 -6.133 -3.393 0.894 1.00 16.66 C ATOM 322 O PHE A 22 -6.053 -2.575 -0.023 1.00 16.66 O ATOM 323 CB PHE A 22 -7.666 -5.249 0.356 1.00 16.66 C ATOM 324 CG PHE A 22 -7.466 -4.815 -1.048 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.449 -4.055 -1.670 1.00 16.66 C ATOM 326 CD2 PHE A 22 -6.282 -5.124 -1.706 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.249 -3.595 -2.960 1.00 16.66 C ATOM 328 CE2 PHE A 22 -6.077 -4.677 -3.003 1.00 16.66 C ATOM 329 CZ PHE A 22 -7.066 -3.903 -3.636 1.00 16.66 C ATOM 0 H PHE A 22 -8.627 -2.800 0.049 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.433 -4.388 2.259 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.970 -6.047 0.615 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.672 -5.645 0.497 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.366 -3.824 -1.149 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.523 -5.711 -1.209 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.008 -2.998 -3.444 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -5.163 -4.922 -3.524 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.911 -3.547 -4.644 1.00 16.66 H new ATOM 339 N TYR A 23 -5.128 -3.692 1.684 1.00 16.66 N ATOM 340 CA TYR A 23 -3.853 -3.044 1.501 1.00 16.66 C ATOM 341 C TYR A 23 -2.694 -3.955 1.262 1.00 16.66 C ATOM 342 O TYR A 23 -2.726 -5.173 1.438 1.00 16.66 O ATOM 343 CB TYR A 23 -3.541 -2.229 2.737 1.00 16.66 C ATOM 344 CG TYR A 23 -4.693 -1.312 2.957 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.877 -1.809 3.481 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.580 0.024 2.622 1.00 50.00 C ATOM 347 CE1 TYR A 23 -6.953 -0.957 3.679 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.647 0.887 2.810 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.843 0.402 3.343 1.00 50.00 C ATOM 350 OH TYR A 23 -7.908 1.257 3.543 1.00 50.00 O ATOM 0 H TYR A 23 -5.167 -4.368 2.447 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.966 -2.444 0.598 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.395 -2.878 3.600 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.619 -1.664 2.603 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.961 -2.856 3.734 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.654 0.398 2.211 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -7.875 -1.339 4.091 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.554 1.930 2.546 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.660 2.161 3.257 1.00 50.00 H new ATOM 360 N ILE A 24 -1.649 -3.252 0.933 1.00 16.66 N ATOM 361 CA ILE A 24 -0.330 -3.803 0.713 1.00 16.66 C ATOM 362 C ILE A 24 0.583 -2.895 1.509 1.00 16.66 C ATOM 363 O ILE A 24 0.585 -1.682 1.302 1.00 16.66 O ATOM 364 CB ILE A 24 0.061 -3.814 -0.772 1.00 16.66 C ATOM 365 CG1 ILE A 24 -0.143 -2.424 -1.407 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.745 -4.878 -1.534 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.510 -1.832 -1.050 1.00 16.66 C ATOM 0 H ILE A 24 -1.687 -2.241 0.804 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.272 -4.846 1.023 1.00 16.66 H new ATOM 0 HB ILE A 24 1.119 -4.065 -0.841 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.645 -1.751 -1.069 1.00 16.66 H new ATOM 0 HG13 ILE A 24 -0.052 -2.502 -2.490 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.455 -4.871 -2.585 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.544 -5.861 -1.108 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.809 -4.657 -1.450 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.615 -0.852 -1.516 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.298 -2.493 -1.411 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.591 -1.729 0.032 1.00 16.66 H new ATOM 379 N GLY A 25 1.264 -3.445 2.493 1.00 16.66 N ATOM 380 CA GLY A 25 2.051 -2.606 3.375 1.00 16.66 C ATOM 381 C GLY A 25 3.496 -2.367 2.965 1.00 16.66 C ATOM 382 O GLY A 25 4.291 -3.294 2.811 1.00 16.66 O ATOM 0 H GLY A 25 1.290 -4.443 2.700 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.555 -1.639 3.460 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.047 -3.055 4.368 1.00 16.66 H new ATOM 386 N CYS A 26 3.827 -1.079 2.883 1.00 16.66 N ATOM 387 CA CYS A 26 5.166 -0.626 2.594 1.00 16.66 C ATOM 388 C CYS A 26 6.117 -1.424 3.482 1.00 16.66 C ATOM 389 O CYS A 26 6.151 -1.227 4.696 1.00 16.66 O ATOM 390 CB CYS A 26 5.218 0.867 2.977 1.00 16.66 C ATOM 391 SG CYS A 26 6.216 1.878 1.798 1.00 16.66 S ATOM 0 H CYS A 26 3.158 -0.321 3.019 1.00 16.66 H new ATOM 0 HA CYS A 26 5.441 -0.759 1.548 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.203 1.262 3.017 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.638 0.966 3.978 1.00 16.66 H new ATOM 0 HG CYS A 26 7.470 1.548 1.897 1.00 16.66 H new ATOM 396 N ASP A 27 6.870 -2.331 2.885 1.00 16.66 N ATOM 397 CA ASP A 27 7.789 -3.152 3.655 1.00 16.66 C ATOM 398 C ASP A 27 8.805 -2.259 4.322 1.00 16.66 C ATOM 399 O ASP A 27 9.340 -2.575 5.384 1.00 16.66 O ATOM 400 CB ASP A 27 8.497 -4.157 2.744 1.00 25.00 C ATOM 401 CG ASP A 27 9.320 -5.130 3.582 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.201 -5.085 4.795 1.00 25.00 O ATOM 403 OD2 ASP A 27 10.058 -5.906 2.997 1.00 25.00 O ATOM 0 H ASP A 27 6.865 -2.517 1.882 1.00 16.66 H new ATOM 0 HA ASP A 27 7.232 -3.705 4.411 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.763 -4.704 2.152 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.144 -3.631 2.042 1.00 25.00 H new ATOM 408 N ARG A 28 9.070 -1.141 3.670 1.00 16.66 N ATOM 409 CA ARG A 28 10.032 -0.187 4.168 1.00 16.66 C ATOM 410 C ARG A 28 9.382 1.136 4.574 1.00 16.66 C ATOM 411 O ARG A 28 9.996 1.909 5.310 1.00 16.66 O ATOM 412 CB ARG A 28 11.082 0.073 3.083 1.00 16.66 C ATOM 413 CG ARG A 28 11.674 1.467 3.269 1.00 16.66 C ATOM 414 CD ARG A 28 12.769 1.710 2.235 1.00 50.00 C ATOM 415 NE ARG A 28 13.467 2.959 2.523 1.00 50.00 N ATOM 416 CZ ARG A 28 14.216 3.094 3.613 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.352 2.094 4.440 1.00 50.00 N ATOM 418 NH2 ARG A 28 14.817 4.227 3.855 1.00 50.00 N ATOM 0 H ARG A 28 8.627 -0.875 2.790 1.00 16.66 H new ATOM 0 HA ARG A 28 10.492 -0.611 5.060 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.870 -0.678 3.137 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.628 -0.012 2.096 1.00 16.66 H new ATOM 0 HG2 ARG A 28 10.892 2.220 3.167 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.083 1.566 4.274 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.476 0.880 2.241 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.334 1.750 1.236 1.00 50.00 H new ATOM 0 HE ARG A 28 13.379 3.743 1.876 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.884 1.208 4.250 1.00 50.00 H new ATOM 0 HH12 ARG A 28 14.927 2.198 5.276 1.00 50.00 H new ATOM 0 HH21 ARG A 28 14.712 5.008 3.208 1.00 50.00 H new ATOM 0 HH22 ARG A 28 15.392 4.331 4.691 1.00 50.00 H new ATOM 432 N CYS A 29 8.178 1.439 4.075 1.00 16.66 N ATOM 433 CA CYS A 29 7.571 2.718 4.407 1.00 16.66 C ATOM 434 C CYS A 29 6.394 2.587 5.371 1.00 16.66 C ATOM 435 O CYS A 29 5.579 3.503 5.490 1.00 16.66 O ATOM 436 CB CYS A 29 7.148 3.435 3.129 1.00 16.66 C ATOM 437 SG CYS A 29 6.745 2.224 1.770 1.00 16.66 S ATOM 0 H CYS A 29 7.627 0.837 3.463 1.00 16.66 H new ATOM 0 HA CYS A 29 8.325 3.310 4.927 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.278 4.059 3.332 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.948 4.099 2.801 1.00 16.66 H new ATOM 0 HG CYS A 29 6.319 2.870 0.726 1.00 16.66 H new ATOM 442 N GLN A 30 6.335 1.470 6.087 1.00 16.66 N ATOM 443 CA GLN A 30 5.285 1.251 7.082 1.00 16.66 C ATOM 444 C GLN A 30 3.972 1.942 6.710 1.00 16.66 C ATOM 445 O GLN A 30 3.376 2.625 7.543 1.00 16.66 O ATOM 446 CB GLN A 30 5.766 1.813 8.416 1.00 16.66 C ATOM 447 CG GLN A 30 6.315 3.224 8.187 1.00 16.66 C ATOM 448 CD GLN A 30 6.736 3.861 9.499 1.00 16.66 C ATOM 449 OE1 GLN A 30 6.398 3.369 10.576 1.00 16.66 O ATOM 450 NE2 GLN A 30 7.464 4.941 9.464 1.00 16.66 N ATOM 0 H GLN A 30 7.000 0.701 5.999 1.00 16.66 H new ATOM 0 HA GLN A 30 5.092 0.180 7.136 1.00 16.66 H new ATOM 0 HB2 GLN A 30 4.945 1.839 9.133 1.00 16.66 H new ATOM 0 HB3 GLN A 30 6.539 1.171 8.839 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.167 3.181 7.509 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.556 3.840 7.706 1.00 16.66 H new ATOM 0 HE21 GLN A 30 7.739 5.342 8.567 1.00 16.66 H new ATOM 0 HE22 GLN A 30 7.759 5.386 10.333 1.00 16.66 H new ATOM 459 N ASN A 31 3.523 1.775 5.473 1.00 16.66 N ATOM 460 CA ASN A 31 2.281 2.405 5.039 1.00 16.66 C ATOM 461 C ASN A 31 1.380 1.393 4.333 1.00 16.66 C ATOM 462 O ASN A 31 1.851 0.357 3.879 1.00 16.66 O ATOM 463 CB ASN A 31 2.615 3.560 4.106 1.00 16.66 C ATOM 464 CG ASN A 31 2.653 4.875 4.878 1.00 16.66 C ATOM 465 OD1 ASN A 31 2.944 4.865 6.150 1.00 50.00 O flip ATOM 466 ND2 ASN A 31 2.412 5.939 4.307 1.00 50.00 N flip ATOM 0 H ASN A 31 3.992 1.217 4.760 1.00 16.66 H new ATOM 0 HA ASN A 31 1.742 2.780 5.909 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.579 3.383 3.629 1.00 16.66 H new ATOM 0 HB3 ASN A 31 1.872 3.620 3.311 1.00 16.66 H new ATOM 0 HD21 ASN A 31 2.185 5.944 3.313 1.00 50.00 H new ATOM 0 HD22 ASN A 31 2.440 6.815 4.828 1.00 50.00 H new ATOM 473 N TRP A 32 0.082 1.697 4.256 1.00 16.66 N ATOM 474 CA TRP A 32 -0.874 0.785 3.616 1.00 16.66 C ATOM 475 C TRP A 32 -1.832 1.547 2.703 1.00 16.66 C ATOM 476 O TRP A 32 -2.525 2.454 3.142 1.00 16.66 O ATOM 477 CB TRP A 32 -1.667 0.053 4.704 1.00 16.66 C ATOM 478 CG TRP A 32 -1.042 0.396 5.976 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.470 1.288 6.877 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.176 -0.121 6.447 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.544 1.355 7.897 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.500 0.487 7.662 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.020 -1.065 5.909 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.660 0.157 8.321 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.183 -1.410 6.557 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.506 -0.795 7.759 1.00 16.66 C ATOM 0 H TRP A 32 -0.329 2.555 4.623 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.324 0.069 3.005 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.714 0.357 4.692 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.646 -1.024 4.540 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.385 1.858 6.816 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.621 1.963 8.712 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.768 -1.538 4.972 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.911 0.629 9.260 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.841 -2.155 6.134 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.424 -1.058 8.264 1.00 16.66 H new ATOM 497 N TYR A 33 -1.874 1.172 1.431 1.00 16.66 N ATOM 498 CA TYR A 33 -2.759 1.839 0.469 1.00 16.66 C ATOM 499 C TYR A 33 -3.692 0.837 -0.221 1.00 16.66 C ATOM 500 O TYR A 33 -3.323 -0.336 -0.370 1.00 16.66 O ATOM 501 CB TYR A 33 -1.889 2.482 -0.611 1.00 16.66 C ATOM 502 CG TYR A 33 -0.481 2.657 -0.096 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.356 1.547 0.009 1.00 16.66 C ATOM 504 CD2 TYR A 33 -0.013 3.921 0.278 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.654 1.697 0.494 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.285 4.075 0.757 1.00 16.66 C ATOM 507 CZ TYR A 33 2.120 2.967 0.869 1.00 50.00 C ATOM 508 OH TYR A 33 3.394 3.126 1.367 1.00 50.00 O ATOM 0 H TYR A 33 -1.313 0.416 1.038 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.361 2.573 1.004 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.884 1.859 -1.506 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.304 3.448 -0.898 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.001 0.571 -0.285 1.00 16.66 H new ATOM 0 HD2 TYR A 33 -0.661 4.781 0.195 1.00 16.66 H new ATOM 0 HE1 TYR A 33 2.301 0.837 0.581 1.00 16.66 H new ATOM 0 HE2 TYR A 33 1.644 5.053 1.041 1.00 16.66 H new ATOM 0 HH TYR A 33 3.549 4.071 1.574 1.00 50.00 H new ATOM 518 N HIS A 34 -4.880 1.289 -0.692 1.00 16.66 N ATOM 519 CA HIS A 34 -5.737 0.378 -1.422 1.00 16.66 C ATOM 520 C HIS A 34 -4.883 -0.174 -2.554 1.00 16.66 C ATOM 521 O HIS A 34 -4.014 0.532 -3.080 1.00 16.66 O ATOM 522 CB HIS A 34 -6.982 1.048 -2.065 1.00 16.66 C ATOM 523 CG HIS A 34 -7.398 2.351 -1.416 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.515 3.346 -0.983 1.00 16.66 N ATOM 525 CD2 HIS A 34 -8.656 2.844 -1.167 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.277 4.356 -0.495 1.00 16.66 C ATOM 527 NE2 HIS A 34 -8.575 4.095 -0.588 1.00 16.66 N ATOM 0 H HIS A 34 -5.238 2.237 -0.578 1.00 16.66 H new ATOM 0 HA HIS A 34 -6.113 -0.369 -0.722 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.776 1.231 -3.120 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.818 0.351 -2.020 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -5.496 3.317 -1.026 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -9.577 2.327 -1.392 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -6.874 5.268 -0.079 1.00 16.66 H new ATOM 536 N GLY A 35 -5.100 -1.411 -2.931 1.00 16.66 N ATOM 537 CA GLY A 35 -4.299 -1.983 -3.996 1.00 16.66 C ATOM 538 C GLY A 35 -4.179 -1.032 -5.175 1.00 16.66 C ATOM 539 O GLY A 35 -3.076 -0.724 -5.624 1.00 16.66 O ATOM 0 H GLY A 35 -5.805 -2.031 -2.531 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.305 -2.222 -3.617 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.747 -2.920 -4.327 1.00 16.66 H new ATOM 543 N ARG A 36 -5.310 -0.565 -5.673 1.00 16.66 N ATOM 544 CA ARG A 36 -5.298 0.355 -6.799 1.00 16.66 C ATOM 545 C ARG A 36 -4.839 1.719 -6.338 1.00 16.66 C ATOM 546 O ARG A 36 -4.412 2.548 -7.142 1.00 16.66 O ATOM 547 CB ARG A 36 -6.683 0.458 -7.462 1.00 16.66 C ATOM 548 CG ARG A 36 -7.692 -0.453 -6.746 1.00 16.66 C ATOM 549 CD ARG A 36 -8.165 0.183 -5.432 1.00 50.00 C ATOM 550 NE ARG A 36 -8.249 1.638 -5.550 1.00 50.00 N ATOM 551 CZ ARG A 36 -9.143 2.339 -4.857 1.00 50.00 C ATOM 552 NH1 ARG A 36 -9.965 1.732 -4.044 1.00 50.00 N ATOM 553 NH2 ARG A 36 -9.195 3.636 -4.986 1.00 50.00 N ATOM 0 H ARG A 36 -6.238 -0.803 -5.322 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.603 -0.032 -7.544 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.031 1.490 -7.432 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -6.612 0.176 -8.513 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -8.548 -0.636 -7.395 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.234 -1.421 -6.542 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -9.141 -0.220 -5.160 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.477 -0.080 -4.629 1.00 50.00 H new ATOM 0 HE ARG A 36 -7.609 2.126 -6.177 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -9.923 0.718 -3.939 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -10.649 2.272 -3.514 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -8.551 4.112 -5.618 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.880 4.174 -4.455 1.00 50.00 H new ATOM 567 N CYS A 37 -4.925 1.950 -5.040 1.00 16.66 N ATOM 568 CA CYS A 37 -4.508 3.223 -4.502 1.00 16.66 C ATOM 569 C CYS A 37 -3.124 3.544 -5.035 1.00 16.66 C ATOM 570 O CYS A 37 -2.772 4.706 -5.242 1.00 16.66 O ATOM 571 CB CYS A 37 -4.479 3.156 -2.980 1.00 16.66 C ATOM 572 SG CYS A 37 -4.762 4.815 -2.250 1.00 16.66 S ATOM 0 H CYS A 37 -5.274 1.282 -4.353 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.209 4.002 -4.802 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.243 2.463 -2.627 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.517 2.766 -2.647 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.376 4.689 -1.111 1.00 16.66 H new ATOM 577 N VAL A 38 -2.348 2.488 -5.270 1.00 16.66 N ATOM 578 CA VAL A 38 -0.998 2.638 -5.798 1.00 16.66 C ATOM 579 C VAL A 38 -0.897 2.002 -7.183 1.00 16.66 C ATOM 580 O VAL A 38 0.194 1.874 -7.740 1.00 16.66 O ATOM 581 CB VAL A 38 0.015 1.997 -4.842 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.281 2.448 -3.412 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.083 0.475 -4.903 1.00 16.66 C ATOM 0 H VAL A 38 -2.632 1.523 -5.103 1.00 16.66 H new ATOM 0 HA VAL A 38 -0.772 3.701 -5.888 1.00 16.66 H new ATOM 0 HB VAL A 38 1.017 2.307 -5.139 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.438 1.993 -2.731 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.204 3.533 -3.349 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.289 2.139 -3.134 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.643 0.036 -4.218 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.087 0.163 -4.616 1.00 16.66 H new ATOM 0 HG23 VAL A 38 0.125 0.137 -5.918 1.00 16.66 H new ATOM 593 N GLY A 39 -2.046 1.617 -7.738 1.00 16.66 N ATOM 594 CA GLY A 39 -2.076 1.008 -9.065 1.00 16.66 C ATOM 595 C GLY A 39 -1.578 -0.423 -9.028 1.00 16.66 C ATOM 596 O GLY A 39 -0.762 -0.831 -9.855 1.00 16.66 O ATOM 0 H GLY A 39 -2.959 1.715 -7.294 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.094 1.031 -9.454 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.460 1.592 -9.749 1.00 16.66 H new ATOM 600 N ILE A 40 -2.060 -1.173 -8.054 1.00 16.66 N ATOM 601 CA ILE A 40 -1.651 -2.558 -7.892 1.00 16.66 C ATOM 602 C ILE A 40 -2.836 -3.497 -8.064 1.00 16.66 C ATOM 603 O ILE A 40 -3.990 -3.068 -8.051 1.00 16.66 O ATOM 604 CB ILE A 40 -1.045 -2.735 -6.492 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.333 -3.402 -6.601 1.00 16.66 C ATOM 606 CG2 ILE A 40 -1.977 -3.573 -5.610 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.683 -4.099 -5.288 1.00 16.66 C ATOM 0 H ILE A 40 -2.735 -0.847 -7.362 1.00 16.66 H new ATOM 0 HA ILE A 40 -0.912 -2.803 -8.655 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.926 -1.754 -6.031 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.332 -4.125 -7.417 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.090 -2.654 -6.838 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.534 -3.690 -4.621 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.940 -3.071 -5.519 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.120 -4.555 -6.062 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.662 -4.569 -5.375 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.703 -3.366 -4.481 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.066 -4.860 -5.069 1.00 16.66 H new ATOM 619 N LEU A 41 -2.545 -4.784 -8.193 1.00 16.66 N ATOM 620 CA LEU A 41 -3.599 -5.773 -8.328 1.00 16.66 C ATOM 621 C LEU A 41 -4.412 -5.832 -7.046 1.00 16.66 C ATOM 622 O LEU A 41 -3.998 -5.331 -6.003 1.00 16.66 O ATOM 623 CB LEU A 41 -3.036 -7.150 -8.657 1.00 25.00 C ATOM 624 CG LEU A 41 -2.264 -7.104 -9.981 1.00 25.00 C ATOM 625 CD1 LEU A 41 -1.681 -8.489 -10.278 1.00 50.00 C ATOM 626 CD2 LEU A 41 -3.209 -6.697 -11.121 1.00 50.00 C ATOM 0 H LEU A 41 -1.598 -5.162 -8.207 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.242 -5.473 -9.155 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.377 -7.483 -7.855 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.847 -7.876 -8.725 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.459 -6.374 -9.902 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.132 -8.458 -11.219 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.006 -8.780 -9.473 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.490 -9.216 -10.354 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.655 -6.666 -12.059 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -4.017 -7.424 -11.201 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.626 -5.712 -10.913 1.00 50.00 H new ATOM 638 N GLN A 42 -5.585 -6.420 -7.145 1.00 16.66 N ATOM 639 CA GLN A 42 -6.481 -6.515 -6.003 1.00 16.66 C ATOM 640 C GLN A 42 -6.042 -7.619 -5.060 1.00 16.66 C ATOM 641 O GLN A 42 -5.845 -7.397 -3.865 1.00 16.66 O ATOM 642 CB GLN A 42 -7.897 -6.783 -6.525 1.00 16.66 C ATOM 643 CG GLN A 42 -8.757 -7.492 -5.467 1.00 16.66 C ATOM 644 CD GLN A 42 -9.847 -8.297 -6.164 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.559 -8.926 -7.273 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.981 -8.361 -5.688 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.944 -6.840 -8.002 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.460 -5.581 -5.441 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.367 -5.841 -6.807 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.845 -7.396 -7.425 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.137 -8.149 -4.858 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.203 -6.760 -4.794 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.199 -7.868 -4.822 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.702 -8.907 -6.159 1.00 25.00 H new ATOM 655 N SER A 43 -5.904 -8.810 -5.608 1.00 16.66 N ATOM 656 CA SER A 43 -5.502 -9.956 -4.822 1.00 16.66 C ATOM 657 C SER A 43 -4.043 -9.835 -4.402 1.00 16.66 C ATOM 658 O SER A 43 -3.578 -10.569 -3.531 1.00 16.66 O ATOM 659 CB SER A 43 -5.719 -11.238 -5.624 1.00 50.00 C ATOM 660 OG SER A 43 -5.420 -12.364 -4.809 1.00 50.00 O ATOM 0 H SER A 43 -6.065 -9.008 -6.596 1.00 16.66 H new ATOM 0 HA SER A 43 -6.114 -9.993 -3.921 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.751 -11.291 -5.972 1.00 50.00 H new ATOM 0 HB3 SER A 43 -5.083 -11.238 -6.509 1.00 50.00 H new ATOM 0 HG SER A 43 -4.832 -12.090 -4.075 1.00 50.00 H new ATOM 666 N GLU A 44 -3.318 -8.920 -5.044 1.00 16.66 N ATOM 667 CA GLU A 44 -1.904 -8.743 -4.737 1.00 16.66 C ATOM 668 C GLU A 44 -1.665 -8.741 -3.239 1.00 16.66 C ATOM 669 O GLU A 44 -0.611 -9.157 -2.772 1.00 16.66 O ATOM 670 CB GLU A 44 -1.364 -7.456 -5.362 1.00 16.66 C ATOM 671 CG GLU A 44 -0.283 -7.827 -6.387 1.00 16.66 C ATOM 672 CD GLU A 44 0.213 -6.590 -7.116 1.00 25.00 C ATOM 673 OE1 GLU A 44 -0.528 -6.073 -7.933 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.329 -6.176 -6.849 1.00 50.00 O ATOM 0 H GLU A 44 -3.681 -8.300 -5.768 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.366 -9.588 -5.168 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.170 -6.903 -5.845 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -0.948 -6.807 -4.592 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.550 -8.317 -5.883 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.686 -8.541 -7.105 1.00 16.66 H new ATOM 681 N ALA A 45 -2.640 -8.289 -2.487 1.00 16.66 N ATOM 682 CA ALA A 45 -2.494 -8.265 -1.047 1.00 16.66 C ATOM 683 C ALA A 45 -2.339 -9.687 -0.499 1.00 16.66 C ATOM 684 O ALA A 45 -1.593 -9.914 0.453 1.00 16.66 O ATOM 685 CB ALA A 45 -3.719 -7.588 -0.428 1.00 25.00 C ATOM 0 H ALA A 45 -3.531 -7.937 -2.839 1.00 16.66 H new ATOM 0 HA ALA A 45 -1.598 -7.702 -0.787 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -3.614 -7.567 0.657 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -3.800 -6.568 -0.804 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.617 -8.146 -0.695 1.00 25.00 H new ATOM 691 N GLU A 46 -3.069 -10.637 -1.089 1.00 16.66 N ATOM 692 CA GLU A 46 -3.025 -12.029 -0.630 1.00 16.66 C ATOM 693 C GLU A 46 -1.926 -12.868 -1.278 1.00 16.66 C ATOM 694 O GLU A 46 -1.398 -13.797 -0.666 1.00 16.66 O ATOM 695 CB GLU A 46 -4.380 -12.695 -0.878 1.00 25.00 C ATOM 696 CG GLU A 46 -5.464 -11.978 -0.070 1.00 25.00 C ATOM 697 CD GLU A 46 -5.199 -12.138 1.424 1.00 25.00 C ATOM 698 OE1 GLU A 46 -4.443 -13.026 1.779 1.00 50.00 O ATOM 699 OE2 GLU A 46 -5.758 -11.370 2.189 1.00 50.00 O ATOM 0 H GLU A 46 -3.693 -10.471 -1.879 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.793 -11.987 0.434 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.623 -12.662 -1.940 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.337 -13.746 -0.593 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -5.484 -10.920 -0.332 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.444 -12.386 -0.319 1.00 25.00 H new ATOM 706 N LEU A 47 -1.630 -12.571 -2.520 1.00 16.66 N ATOM 707 CA LEU A 47 -0.640 -13.327 -3.283 1.00 16.66 C ATOM 708 C LEU A 47 0.716 -12.717 -3.228 1.00 16.66 C ATOM 709 O LEU A 47 1.572 -13.032 -4.056 1.00 16.66 O ATOM 710 CB LEU A 47 -1.100 -13.381 -4.723 1.00 16.66 C ATOM 711 CG LEU A 47 -1.320 -11.932 -5.164 1.00 16.66 C ATOM 712 CD1 LEU A 47 -0.030 -11.354 -5.764 1.00 16.66 C ATOM 713 CD2 LEU A 47 -2.474 -11.855 -6.163 1.00 16.66 C ATOM 0 H LEU A 47 -2.060 -11.804 -3.037 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.561 -14.322 -2.845 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -0.354 -13.868 -5.351 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -2.020 -13.958 -4.815 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.584 -11.333 -4.292 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -0.202 -10.323 -6.073 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.763 -11.381 -5.017 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.267 -11.947 -6.629 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.621 -10.819 -6.470 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.240 -12.462 -7.037 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -3.385 -12.228 -5.696 1.00 16.66 H new ATOM 725 N ILE A 48 0.929 -11.832 -2.291 1.00 16.66 N ATOM 726 CA ILE A 48 2.207 -11.201 -2.222 1.00 16.66 C ATOM 727 C ILE A 48 2.914 -11.442 -0.900 1.00 16.66 C ATOM 728 O ILE A 48 2.284 -11.570 0.150 1.00 16.66 O ATOM 729 CB ILE A 48 2.020 -9.731 -2.485 1.00 25.00 C ATOM 730 CG1 ILE A 48 3.303 -9.220 -3.079 1.00 25.00 C ATOM 731 CG2 ILE A 48 1.684 -8.992 -1.189 1.00 25.00 C ATOM 732 CD1 ILE A 48 3.174 -9.194 -4.589 1.00 25.00 C ATOM 0 H ILE A 48 0.252 -11.542 -1.586 1.00 16.66 H new ATOM 0 HA ILE A 48 2.856 -11.641 -2.980 1.00 16.66 H new ATOM 0 HB ILE A 48 1.190 -9.563 -3.172 1.00 25.00 H new ATOM 0 HG12 ILE A 48 3.520 -8.220 -2.703 1.00 25.00 H new ATOM 0 HG13 ILE A 48 4.135 -9.859 -2.784 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.552 -7.931 -1.399 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.763 -9.396 -0.768 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.497 -9.122 -0.475 1.00 25.00 H new ATOM 0 HD11 ILE A 48 4.101 -8.824 -5.027 1.00 25.00 H new ATOM 0 HD12 ILE A 48 2.976 -10.202 -4.955 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.352 -8.537 -4.873 1.00 25.00 H new ATOM 744 N ASP A 49 4.242 -11.521 -0.976 1.00 25.00 N ATOM 745 CA ASP A 49 5.054 -11.769 0.203 1.00 25.00 C ATOM 746 C ASP A 49 5.556 -10.470 0.829 1.00 25.00 C ATOM 747 O ASP A 49 4.985 -9.983 1.806 1.00 25.00 O ATOM 748 CB ASP A 49 6.245 -12.657 -0.159 1.00 25.00 C ATOM 749 CG ASP A 49 7.034 -13.009 1.098 1.00 25.00 C ATOM 750 OD1 ASP A 49 6.588 -12.645 2.175 1.00 50.00 O ATOM 751 OD2 ASP A 49 8.071 -13.636 0.967 1.00 50.00 O ATOM 0 H ASP A 49 4.772 -11.417 -1.841 1.00 25.00 H new ATOM 0 HA ASP A 49 4.424 -12.275 0.935 1.00 25.00 H new ATOM 0 HB2 ASP A 49 5.896 -13.567 -0.646 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.890 -12.142 -0.871 1.00 25.00 H new ATOM 756 N GLU A 50 6.631 -9.915 0.270 1.00 16.66 N ATOM 757 CA GLU A 50 7.198 -8.683 0.789 1.00 16.66 C ATOM 758 C GLU A 50 6.820 -7.514 -0.094 1.00 16.66 C ATOM 759 O GLU A 50 7.672 -6.939 -0.769 1.00 16.66 O ATOM 760 CB GLU A 50 8.725 -8.784 0.856 1.00 50.00 C ATOM 761 CG GLU A 50 9.131 -9.601 2.080 1.00 50.00 C ATOM 762 CD GLU A 50 10.650 -9.696 2.167 1.00 50.00 C ATOM 763 OE1 GLU A 50 11.221 -10.449 1.394 1.00 50.00 O ATOM 764 OE2 GLU A 50 11.219 -9.016 3.003 1.00 50.00 O ATOM 0 H GLU A 50 7.120 -10.301 -0.538 1.00 16.66 H new ATOM 0 HA GLU A 50 6.800 -8.525 1.791 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.109 -9.253 -0.050 1.00 50.00 H new ATOM 0 HB3 GLU A 50 9.163 -7.788 0.910 1.00 50.00 H new ATOM 0 HG2 GLU A 50 8.736 -9.137 2.984 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.699 -10.600 2.019 1.00 50.00 H new ATOM 771 N TYR A 51 5.549 -7.142 -0.075 1.00 16.66 N ATOM 772 CA TYR A 51 5.128 -6.019 -0.870 1.00 16.66 C ATOM 773 C TYR A 51 5.752 -4.770 -0.313 1.00 16.66 C ATOM 774 O TYR A 51 5.789 -4.568 0.900 1.00 16.66 O ATOM 775 CB TYR A 51 3.615 -5.829 -0.842 1.00 16.66 C ATOM 776 CG TYR A 51 3.328 -4.410 -1.276 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.384 -3.375 -0.333 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.029 -4.122 -2.611 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.139 -2.054 -0.721 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.783 -2.800 -3.000 1.00 16.66 C ATOM 781 CZ TYR A 51 2.838 -1.769 -2.058 1.00 16.66 C ATOM 782 OH TYR A 51 2.585 -0.471 -2.449 1.00 16.66 O ATOM 0 H TYR A 51 4.814 -7.593 0.470 1.00 16.66 H new ATOM 0 HA TYR A 51 5.438 -6.210 -1.897 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.127 -6.540 -1.508 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.224 -6.010 0.159 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.617 -3.598 0.698 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.988 -4.917 -3.340 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.182 -1.258 0.007 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.550 -2.576 -4.031 1.00 16.66 H new ATOM 0 HH TYR A 51 2.855 -0.352 -3.384 1.00 16.66 H new ATOM 792 N VAL A 52 6.203 -3.913 -1.201 1.00 16.66 N ATOM 793 CA VAL A 52 6.777 -2.663 -0.778 1.00 16.66 C ATOM 794 C VAL A 52 5.973 -1.526 -1.352 1.00 16.66 C ATOM 795 O VAL A 52 5.356 -1.653 -2.409 1.00 16.66 O ATOM 796 CB VAL A 52 8.234 -2.546 -1.174 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.774 -1.266 -0.517 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.994 -3.798 -0.676 1.00 50.00 C ATOM 0 H VAL A 52 6.183 -4.059 -2.210 1.00 16.66 H new ATOM 0 HA VAL A 52 6.743 -2.621 0.311 1.00 16.66 H new ATOM 0 HB VAL A 52 8.362 -2.489 -2.255 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.825 -1.140 -0.776 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.207 -0.406 -0.874 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.673 -1.342 0.566 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.044 -3.722 -0.957 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.913 -3.865 0.409 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.561 -4.690 -1.128 1.00 50.00 H new ATOM 808 N CYS A 53 5.966 -0.426 -0.636 1.00 16.66 N ATOM 809 CA CYS A 53 5.231 0.713 -1.028 1.00 16.66 C ATOM 810 C CYS A 53 5.991 1.484 -2.052 1.00 16.66 C ATOM 811 O CYS A 53 7.200 1.324 -2.205 1.00 16.66 O ATOM 812 CB CYS A 53 4.950 1.583 0.180 1.00 16.66 C ATOM 813 SG CYS A 53 6.488 1.886 1.184 1.00 16.66 S ATOM 0 H CYS A 53 6.480 -0.314 0.238 1.00 16.66 H new ATOM 0 HA CYS A 53 4.284 0.394 -1.463 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.535 2.537 -0.147 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.196 1.105 0.805 1.00 16.66 H new ATOM 0 HG CYS A 53 6.232 1.682 2.442 1.00 16.66 H new ATOM 818 N PRO A 54 5.307 2.301 -2.757 1.00 16.66 N ATOM 819 CA PRO A 54 5.917 3.117 -3.811 1.00 16.66 C ATOM 820 C PRO A 54 6.609 4.342 -3.234 1.00 16.66 C ATOM 821 O PRO A 54 7.605 4.822 -3.773 1.00 16.66 O ATOM 822 CB PRO A 54 4.706 3.458 -4.636 1.00 16.66 C ATOM 823 CG PRO A 54 3.629 3.664 -3.646 1.00 16.66 C ATOM 824 CD PRO A 54 3.851 2.559 -2.636 1.00 16.66 C ATOM 0 HA PRO A 54 6.708 2.626 -4.379 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.873 4.354 -5.233 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.459 2.654 -5.329 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.694 4.648 -3.183 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.644 3.593 -4.106 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.576 2.869 -1.628 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.261 1.672 -2.868 1.00 16.66 H new ATOM 832 N GLN A 55 6.094 4.812 -2.106 1.00 16.66 N ATOM 833 CA GLN A 55 6.692 5.949 -1.429 1.00 16.66 C ATOM 834 C GLN A 55 8.015 5.506 -0.829 1.00 16.66 C ATOM 835 O GLN A 55 8.973 6.275 -0.746 1.00 16.66 O ATOM 836 CB GLN A 55 5.763 6.464 -0.326 1.00 16.66 C ATOM 837 CG GLN A 55 6.330 7.761 0.259 1.00 16.66 C ATOM 838 CD GLN A 55 6.162 8.903 -0.737 1.00 50.00 C ATOM 839 OE1 GLN A 55 5.062 8.994 -1.432 1.00 50.00 O flip ATOM 840 NE2 GLN A 55 7.057 9.736 -0.885 1.00 50.00 N flip ATOM 0 H GLN A 55 5.270 4.426 -1.645 1.00 16.66 H new ATOM 0 HA GLN A 55 6.854 6.759 -2.141 1.00 16.66 H new ATOM 0 HB2 GLN A 55 4.766 6.640 -0.729 1.00 16.66 H new ATOM 0 HB3 GLN A 55 5.662 5.713 0.458 1.00 16.66 H new ATOM 0 HG2 GLN A 55 5.819 8.003 1.191 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.385 7.630 0.499 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.917 9.663 -0.341 1.00 50.00 H new ATOM 0 HE22 GLN A 55 6.939 10.499 -1.552 1.00 50.00 H new ATOM 849 N CYS A 56 8.046 4.241 -0.420 1.00 16.66 N ATOM 850 CA CYS A 56 9.238 3.656 0.171 1.00 16.66 C ATOM 851 C CYS A 56 10.382 3.652 -0.837 1.00 16.66 C ATOM 852 O CYS A 56 11.536 3.903 -0.488 1.00 16.66 O ATOM 853 CB CYS A 56 8.949 2.215 0.591 1.00 16.66 C ATOM 854 SG CYS A 56 7.224 2.053 1.222 1.00 16.66 S ATOM 0 H CYS A 56 7.254 3.602 -0.489 1.00 16.66 H new ATOM 0 HA CYS A 56 9.522 4.251 1.039 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.095 1.547 -0.258 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.654 1.908 1.363 1.00 16.66 H new ATOM 0 HG CYS A 56 7.004 0.820 1.571 1.00 16.66 H new