USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=19 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 29 CYS SG : rot -19:sc= -60.2! USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= 0.198 F(o=-1.7e+02!,f=-1.6e+02) USER MOD Set 1.3: A 33 TYR OH : rot 20:sc= -6.7! USER MOD Set 1.4: A 53 CYS SG : rot -3:sc= -45.1! USER MOD Set 1.5: A 55 GLN :FLIP amide:sc= -1.95! C(o=-1.7e+02!,f=-1.6e+02!) USER MOD Set 1.6: A 56 CYS SG : rot -41:sc= -49.4! USER MOD Set 2.1: A 11 CYS SG : rot 142:sc= -46.2! USER MOD Set 2.2: A 13 CYS SG : rot -70:sc= -37.9! USER MOD Set 2.3: A 23 TYR OH : rot 167:sc= -1.25! USER MOD Set 2.4: A 34 HIS : no HE2:sc= -23.7! C(o=-1.6e+02!,f=-2.3e+02!) USER MOD Set 2.5: A 37 CYS SG : rot 124:sc= -46.7! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 141:sc= -0.158 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 157:sc= -0.752 (180deg=-1.89) USER MOD Single : A 30 GLN : amide:sc= -7.37! C(o=-7.4!,f=-8.1!) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.297 F(o=-1.3!,f=-0.3) USER MOD Single : A 43 SER OG : rot 180:sc= -0.829 USER MOD Single : A 51 TYR OH : rot -40:sc= -1.19! USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.813 9.771 6.900 1.00 16.66 N ATOM 110 CA LEU A 9 -4.095 8.993 5.697 1.00 16.66 C ATOM 111 C LEU A 9 -2.921 8.083 5.350 1.00 16.66 C ATOM 112 O LEU A 9 -1.763 8.458 5.537 1.00 16.66 O ATOM 113 CB LEU A 9 -4.330 9.937 4.519 1.00 25.00 C ATOM 114 CG LEU A 9 -5.294 11.060 4.916 1.00 25.00 C ATOM 115 CD1 LEU A 9 -5.205 12.189 3.886 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.723 10.525 4.940 1.00 50.00 C ATOM 0 HA LEU A 9 -4.980 8.387 5.888 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.381 10.363 4.191 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -4.738 9.381 3.675 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.025 11.433 5.904 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -5.889 12.990 4.164 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -4.186 12.576 3.857 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -5.476 11.806 2.902 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -7.407 11.326 5.223 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.989 10.153 3.950 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -6.796 9.713 5.664 1.00 50.00 H new ATOM 128 N TYR A 10 -3.221 6.892 4.833 1.00 25.00 N ATOM 129 CA TYR A 10 -2.177 5.952 4.456 1.00 25.00 C ATOM 130 C TYR A 10 -2.068 5.912 2.936 1.00 25.00 C ATOM 131 O TYR A 10 -1.085 6.370 2.354 1.00 25.00 O ATOM 132 CB TYR A 10 -2.553 4.595 5.036 1.00 25.00 C ATOM 133 CG TYR A 10 -3.083 4.850 6.425 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.404 5.283 6.597 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.243 4.709 7.532 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.885 5.562 7.882 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.721 4.993 8.815 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.043 5.420 8.990 1.00 25.00 C ATOM 139 OH TYR A 10 -4.514 5.700 10.255 1.00 25.00 O ATOM 0 H TYR A 10 -4.172 6.561 4.668 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.203 6.248 4.845 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.306 4.105 4.418 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.687 3.934 5.067 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -5.050 5.401 5.740 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.223 4.380 7.397 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.906 5.887 8.018 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -2.071 4.883 9.670 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.801 5.548 10.910 1.00 25.00 H new ATOM 149 N CYS A 11 -3.110 5.394 2.309 1.00 16.66 N ATOM 150 CA CYS A 11 -3.185 5.319 0.860 1.00 16.66 C ATOM 151 C CYS A 11 -2.666 6.600 0.227 1.00 16.66 C ATOM 152 O CYS A 11 -3.239 7.674 0.405 1.00 16.66 O ATOM 153 CB CYS A 11 -4.643 5.080 0.454 1.00 16.66 C ATOM 154 SG CYS A 11 -4.896 5.332 -1.351 1.00 16.66 S ATOM 0 H CYS A 11 -3.926 5.014 2.789 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.563 4.496 0.508 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.934 4.065 0.724 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.291 5.757 1.010 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.743 4.452 -1.798 1.00 16.66 H new ATOM 159 N ILE A 12 -1.581 6.469 -0.528 1.00 16.66 N ATOM 160 CA ILE A 12 -0.988 7.613 -1.203 1.00 16.66 C ATOM 161 C ILE A 12 -2.063 8.332 -2.007 1.00 16.66 C ATOM 162 O ILE A 12 -1.841 9.407 -2.563 1.00 16.66 O ATOM 163 CB ILE A 12 0.134 7.122 -2.130 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.474 6.476 -3.387 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.979 6.079 -1.386 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.641 6.008 -4.325 1.00 50.00 C ATOM 0 H ILE A 12 -1.097 5.585 -0.686 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.569 8.306 -0.473 1.00 16.66 H new ATOM 0 HB ILE A 12 0.757 7.967 -2.424 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.102 5.631 -3.104 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.116 7.192 -3.900 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.778 5.726 -2.038 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.412 6.531 -0.494 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.348 5.238 -1.097 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.202 5.552 -5.212 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.251 6.862 -4.620 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.265 5.276 -3.812 1.00 50.00 H new ATOM 178 N CYS A 13 -3.228 7.703 -2.059 1.00 16.66 N ATOM 179 CA CYS A 13 -4.365 8.232 -2.786 1.00 16.66 C ATOM 180 C CYS A 13 -5.074 9.316 -1.967 1.00 16.66 C ATOM 181 O CYS A 13 -6.094 9.856 -2.394 1.00 16.66 O ATOM 182 CB CYS A 13 -5.336 7.087 -3.129 1.00 16.66 C ATOM 183 SG CYS A 13 -4.982 5.607 -2.090 1.00 16.66 S ATOM 0 H CYS A 13 -3.408 6.812 -1.597 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.014 8.688 -3.711 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.364 7.414 -2.969 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.244 6.828 -4.184 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.851 5.080 -2.456 1.00 16.66 H new ATOM 188 N LYS A 14 -4.515 9.630 -0.797 1.00 16.66 N ATOM 189 CA LYS A 14 -5.079 10.659 0.081 1.00 16.66 C ATOM 190 C LYS A 14 -6.423 10.231 0.665 1.00 16.66 C ATOM 191 O LYS A 14 -7.419 10.944 0.535 1.00 16.66 O ATOM 192 CB LYS A 14 -5.249 11.978 -0.681 1.00 25.00 C ATOM 193 CG LYS A 14 -3.890 12.450 -1.202 1.00 25.00 C ATOM 194 CD LYS A 14 -4.040 13.837 -1.833 1.00 25.00 C ATOM 195 CE LYS A 14 -2.717 14.257 -2.487 1.00 25.00 C ATOM 196 NZ LYS A 14 -2.736 13.880 -3.930 1.00 25.00 N ATOM 0 H LYS A 14 -3.671 9.186 -0.434 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.379 10.800 0.905 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.941 11.843 -1.512 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.681 12.735 -0.026 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.168 12.486 -0.386 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.505 11.744 -1.937 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -4.836 13.824 -2.578 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -4.327 14.563 -1.073 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -2.572 15.332 -2.383 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -1.880 13.772 -1.984 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -1.840 14.164 -4.375 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -2.855 12.851 -4.018 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -3.526 14.362 -4.404 1.00 25.00 H new ATOM 210 N THR A 15 -6.446 9.074 1.322 1.00 25.00 N ATOM 211 CA THR A 15 -7.677 8.578 1.934 1.00 25.00 C ATOM 212 C THR A 15 -7.350 7.782 3.202 1.00 25.00 C ATOM 213 O THR A 15 -6.329 7.097 3.264 1.00 25.00 O ATOM 214 CB THR A 15 -8.445 7.710 0.921 1.00 50.00 C ATOM 215 OG1 THR A 15 -9.652 8.369 0.566 1.00 50.00 O ATOM 216 CG2 THR A 15 -8.778 6.335 1.516 1.00 50.00 C ATOM 0 H THR A 15 -5.635 8.467 1.444 1.00 25.00 H new ATOM 0 HA THR A 15 -8.308 9.421 2.217 1.00 25.00 H new ATOM 0 HB THR A 15 -7.818 7.564 0.042 1.00 50.00 H new ATOM 0 HG1 THR A 15 -10.145 7.822 -0.080 1.00 50.00 H new ATOM 0 HG21 THR A 15 -9.321 5.742 0.780 1.00 50.00 H new ATOM 0 HG22 THR A 15 -7.855 5.822 1.786 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.395 6.463 2.405 1.00 50.00 H new ATOM 224 N PRO A 16 -8.192 7.854 4.206 1.00 50.00 N ATOM 225 CA PRO A 16 -7.976 7.117 5.488 1.00 50.00 C ATOM 226 C PRO A 16 -8.092 5.606 5.302 1.00 50.00 C ATOM 227 O PRO A 16 -8.827 5.137 4.432 1.00 50.00 O ATOM 228 CB PRO A 16 -9.084 7.645 6.408 1.00 50.00 C ATOM 229 CG PRO A 16 -10.152 8.144 5.490 1.00 50.00 C ATOM 230 CD PRO A 16 -9.440 8.638 4.232 1.00 50.00 C ATOM 0 HA PRO A 16 -6.976 7.278 5.891 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.462 6.858 7.061 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.714 8.443 7.052 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.860 7.351 5.250 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.721 8.949 5.956 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -10.040 8.465 3.338 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.240 9.708 4.280 1.00 50.00 H new ATOM 238 N TYR A 17 -7.369 4.846 6.121 1.00 25.00 N ATOM 239 CA TYR A 17 -7.422 3.399 6.021 1.00 25.00 C ATOM 240 C TYR A 17 -8.860 2.937 6.113 1.00 25.00 C ATOM 241 O TYR A 17 -9.674 3.536 6.814 1.00 25.00 O ATOM 242 CB TYR A 17 -6.629 2.745 7.148 1.00 25.00 C ATOM 243 CG TYR A 17 -6.420 1.286 6.832 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.455 0.369 7.041 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.191 0.850 6.325 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.259 -0.984 6.745 1.00 50.00 C ATOM 247 CE2 TYR A 17 -4.995 -0.503 6.032 1.00 25.00 C ATOM 248 CZ TYR A 17 -6.030 -1.420 6.243 1.00 50.00 C ATOM 249 OH TYR A 17 -5.836 -2.757 5.962 1.00 50.00 O ATOM 0 H TYR A 17 -6.751 5.205 6.848 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.988 3.109 5.064 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.667 3.244 7.268 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.163 2.851 8.092 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.405 0.705 7.431 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.393 1.559 6.160 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.058 -1.692 6.905 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -4.045 -0.840 5.643 1.00 25.00 H new ATOM 0 HH TYR A 17 -5.313 -2.846 5.138 1.00 50.00 H new ATOM 259 N ASP A 18 -9.166 1.874 5.400 1.00 25.00 N ATOM 260 CA ASP A 18 -10.517 1.336 5.400 1.00 25.00 C ATOM 261 C ASP A 18 -10.498 -0.188 5.406 1.00 25.00 C ATOM 262 O ASP A 18 -10.092 -0.817 4.431 1.00 25.00 O ATOM 263 CB ASP A 18 -11.258 1.846 4.169 1.00 50.00 C ATOM 264 CG ASP A 18 -11.667 3.303 4.361 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.569 3.788 5.475 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.072 3.915 3.386 1.00 50.00 O ATOM 0 H ASP A 18 -8.504 1.365 4.814 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.029 1.668 6.303 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.622 1.753 3.289 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.142 1.234 3.989 1.00 50.00 H new ATOM 271 N GLU A 19 -10.953 -0.773 6.506 1.00 25.00 N ATOM 272 CA GLU A 19 -10.991 -2.225 6.627 1.00 25.00 C ATOM 273 C GLU A 19 -11.796 -2.821 5.479 1.00 25.00 C ATOM 274 O GLU A 19 -11.676 -4.006 5.171 1.00 25.00 O ATOM 275 CB GLU A 19 -11.614 -2.623 7.962 1.00 50.00 C ATOM 276 CG GLU A 19 -10.774 -2.053 9.108 1.00 50.00 C ATOM 277 CD GLU A 19 -11.350 -2.497 10.448 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.438 -3.049 10.449 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.695 -2.277 11.454 1.00 50.00 O ATOM 0 H GLU A 19 -11.299 -0.269 7.322 1.00 25.00 H new ATOM 0 HA GLU A 19 -9.972 -2.610 6.584 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.636 -2.248 8.025 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.667 -3.709 8.041 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.742 -2.391 9.016 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.759 -0.965 9.052 1.00 50.00 H new ATOM 286 N SER A 20 -12.590 -1.977 4.829 1.00 50.00 N ATOM 287 CA SER A 20 -13.382 -2.417 3.688 1.00 50.00 C ATOM 288 C SER A 20 -12.429 -2.638 2.538 1.00 50.00 C ATOM 289 O SER A 20 -12.614 -3.507 1.685 1.00 50.00 O ATOM 290 CB SER A 20 -14.409 -1.352 3.307 1.00 50.00 C ATOM 291 OG SER A 20 -15.386 -1.926 2.450 1.00 50.00 O ATOM 0 H SER A 20 -12.702 -0.992 5.071 1.00 50.00 H new ATOM 0 HA SER A 20 -13.921 -3.332 3.933 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.884 -0.952 4.203 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.916 -0.518 2.808 1.00 50.00 H new ATOM 0 HG SER A 20 -16.047 -1.245 2.205 1.00 50.00 H new ATOM 297 N LYS A 21 -11.391 -1.824 2.563 1.00 16.66 N ATOM 298 CA LYS A 21 -10.337 -1.860 1.579 1.00 16.66 C ATOM 299 C LYS A 21 -9.179 -2.652 2.129 1.00 16.66 C ATOM 300 O LYS A 21 -9.034 -2.795 3.342 1.00 16.66 O ATOM 301 CB LYS A 21 -9.906 -0.437 1.270 1.00 16.66 C ATOM 302 CG LYS A 21 -9.854 -0.258 -0.240 1.00 16.66 C ATOM 303 CD LYS A 21 -11.274 -0.136 -0.805 1.00 25.00 C ATOM 304 CE LYS A 21 -11.199 0.242 -2.285 1.00 50.00 C ATOM 305 NZ LYS A 21 -10.047 -0.460 -2.919 1.00 50.00 N ATOM 0 H LYS A 21 -11.258 -1.110 3.280 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.686 -2.334 0.662 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.606 0.273 1.710 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -8.929 -0.235 1.708 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.277 0.633 -0.489 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.344 -1.106 -0.697 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.807 -1.079 -0.685 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.834 0.619 -0.253 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -12.127 -0.031 -2.788 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -11.084 1.321 -2.391 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -10.206 -0.532 -3.944 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -9.173 0.076 -2.741 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.957 -1.414 -2.515 1.00 50.00 H new ATOM 319 N PHE A 22 -8.360 -3.168 1.240 1.00 16.66 N ATOM 320 CA PHE A 22 -7.218 -3.938 1.664 1.00 16.66 C ATOM 321 C PHE A 22 -5.953 -3.223 1.296 1.00 16.66 C ATOM 322 O PHE A 22 -5.895 -2.504 0.305 1.00 16.66 O ATOM 323 CB PHE A 22 -7.234 -5.293 1.039 1.00 16.66 C ATOM 324 CG PHE A 22 -7.120 -5.109 -0.430 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.259 -4.824 -1.171 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.873 -5.179 -1.042 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.160 -4.606 -2.536 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.763 -4.971 -2.409 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.911 -4.679 -3.166 1.00 16.66 C ATOM 0 H PHE A 22 -8.463 -3.069 0.230 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.264 -4.055 2.747 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.409 -5.898 1.415 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.155 -5.820 1.289 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.222 -4.772 -0.684 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -4.993 -5.395 -0.455 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.044 -4.380 -3.113 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.798 -5.033 -2.890 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.830 -4.511 -4.230 1.00 16.66 H new ATOM 339 N TYR A 23 -4.960 -3.386 2.136 1.00 16.66 N ATOM 340 CA TYR A 23 -3.708 -2.703 1.940 1.00 16.66 C ATOM 341 C TYR A 23 -2.518 -3.612 1.844 1.00 16.66 C ATOM 342 O TYR A 23 -2.526 -4.781 2.231 1.00 16.66 O ATOM 343 CB TYR A 23 -3.493 -1.741 3.094 1.00 16.66 C ATOM 344 CG TYR A 23 -4.693 -0.844 3.140 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.933 -1.365 3.491 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.573 0.494 2.796 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.051 -0.545 3.502 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.684 1.323 2.804 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.935 0.807 3.159 1.00 50.00 C ATOM 350 OH TYR A 23 -8.046 1.625 3.178 1.00 50.00 O ATOM 0 H TYR A 23 -4.996 -3.985 2.961 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.783 -2.189 0.982 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.379 -2.283 4.033 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.582 -1.161 2.949 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.026 -2.408 3.755 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.608 0.893 2.520 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.014 -0.951 3.776 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.584 2.365 2.537 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.764 2.562 3.120 1.00 50.00 H new ATOM 360 N ILE A 24 -1.483 -2.981 1.365 1.00 16.66 N ATOM 361 CA ILE A 24 -0.174 -3.576 1.216 1.00 16.66 C ATOM 362 C ILE A 24 0.761 -2.673 1.986 1.00 16.66 C ATOM 363 O ILE A 24 0.824 -1.472 1.727 1.00 16.66 O ATOM 364 CB ILE A 24 0.253 -3.661 -0.256 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.126 -2.290 -0.942 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.602 -4.689 -0.996 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.272 -1.700 -0.745 1.00 16.66 C ATOM 0 H ILE A 24 -1.523 -2.009 1.057 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.165 -4.601 1.588 1.00 16.66 H new ATOM 0 HB ILE A 24 1.297 -3.972 -0.289 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.872 -1.607 -0.536 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.333 -2.393 -2.007 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.289 -4.740 -2.039 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.478 -5.667 -0.532 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.650 -4.394 -0.946 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.331 -0.731 -1.241 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.015 -2.373 -1.174 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.467 -1.575 0.320 1.00 16.66 H new ATOM 379 N GLY A 25 1.417 -3.216 2.985 1.00 16.66 N ATOM 380 CA GLY A 25 2.253 -2.387 3.823 1.00 16.66 C ATOM 381 C GLY A 25 3.659 -2.166 3.290 1.00 16.66 C ATOM 382 O GLY A 25 4.426 -3.104 3.079 1.00 16.66 O ATOM 0 H GLY A 25 1.391 -4.205 3.234 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.770 -1.418 3.951 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.320 -2.842 4.811 1.00 16.66 H new ATOM 386 N CYS A 26 3.997 -0.887 3.152 1.00 16.66 N ATOM 387 CA CYS A 26 5.318 -0.473 2.734 1.00 16.66 C ATOM 388 C CYS A 26 6.313 -1.280 3.565 1.00 16.66 C ATOM 389 O CYS A 26 6.452 -1.053 4.766 1.00 16.66 O ATOM 390 CB CYS A 26 5.433 1.026 3.067 1.00 16.66 C ATOM 391 SG CYS A 26 6.472 1.958 1.858 1.00 16.66 S ATOM 0 H CYS A 26 3.356 -0.113 3.329 1.00 16.66 H new ATOM 0 HA CYS A 26 5.507 -0.634 1.673 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.435 1.464 3.093 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.857 1.139 4.065 1.00 16.66 H new ATOM 396 N ASP A 27 6.979 -2.235 2.937 1.00 16.66 N ATOM 397 CA ASP A 27 7.921 -3.074 3.657 1.00 16.66 C ATOM 398 C ASP A 27 9.000 -2.206 4.250 1.00 16.66 C ATOM 399 O ASP A 27 9.589 -2.526 5.282 1.00 16.66 O ATOM 400 CB ASP A 27 8.544 -4.107 2.716 1.00 25.00 C ATOM 401 CG ASP A 27 9.366 -5.112 3.516 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.301 -5.066 4.733 1.00 25.00 O ATOM 403 OD2 ASP A 27 10.049 -5.912 2.900 1.00 25.00 O ATOM 0 H ASP A 27 6.887 -2.447 1.943 1.00 16.66 H new ATOM 0 HA ASP A 27 7.395 -3.604 4.451 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.761 -4.624 2.161 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.178 -3.608 1.983 1.00 25.00 H new ATOM 408 N ARG A 28 9.260 -1.109 3.564 1.00 16.66 N ATOM 409 CA ARG A 28 10.280 -0.182 3.984 1.00 16.66 C ATOM 410 C ARG A 28 9.681 1.172 4.401 1.00 16.66 C ATOM 411 O ARG A 28 10.373 1.979 5.021 1.00 16.66 O ATOM 412 CB ARG A 28 11.284 -0.049 2.829 1.00 16.66 C ATOM 413 CG ARG A 28 12.048 1.268 2.900 1.00 16.66 C ATOM 414 CD ARG A 28 12.971 1.264 4.119 1.00 50.00 C ATOM 415 NE ARG A 28 14.019 0.262 3.962 1.00 50.00 N ATOM 416 CZ ARG A 28 14.649 -0.242 5.019 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.334 0.161 6.219 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.584 -1.138 4.859 1.00 50.00 N ATOM 0 H ARG A 28 8.772 -0.842 2.709 1.00 16.66 H new ATOM 0 HA ARG A 28 10.790 -0.554 4.872 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.988 -0.881 2.860 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.756 -0.113 1.878 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.632 1.410 1.990 1.00 16.66 H new ATOM 0 HG3 ARG A 28 11.349 2.102 2.964 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.418 2.250 4.247 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.393 1.057 5.020 1.00 50.00 H new ATOM 0 HE ARG A 28 14.273 -0.057 3.027 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.605 0.863 6.346 1.00 50.00 H new ATOM 0 HH12 ARG A 28 14.817 -0.225 7.030 1.00 50.00 H new ATOM 0 HH21 ARG A 28 15.833 -1.453 3.921 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.066 -1.523 5.671 1.00 50.00 H new ATOM 432 N CYS A 29 8.399 1.437 4.083 1.00 16.66 N ATOM 433 CA CYS A 29 7.801 2.713 4.473 1.00 16.66 C ATOM 434 C CYS A 29 6.712 2.530 5.532 1.00 16.66 C ATOM 435 O CYS A 29 5.969 3.464 5.833 1.00 16.66 O ATOM 436 CB CYS A 29 7.206 3.431 3.259 1.00 16.66 C ATOM 437 SG CYS A 29 6.970 2.274 1.812 1.00 16.66 S ATOM 0 H CYS A 29 7.781 0.804 3.575 1.00 16.66 H new ATOM 0 HA CYS A 29 8.601 3.319 4.898 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.247 3.871 3.532 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.861 4.251 2.965 1.00 16.66 H new ATOM 0 HG CYS A 29 7.710 1.218 1.976 1.00 16.66 H new ATOM 442 N GLN A 30 6.619 1.329 6.088 1.00 16.66 N ATOM 443 CA GLN A 30 5.617 1.032 7.112 1.00 16.66 C ATOM 444 C GLN A 30 4.311 1.795 6.881 1.00 16.66 C ATOM 445 O GLN A 30 3.783 2.420 7.800 1.00 16.66 O ATOM 446 CB GLN A 30 6.159 1.364 8.504 1.00 16.66 C ATOM 447 CG GLN A 30 6.826 2.747 8.533 1.00 16.66 C ATOM 448 CD GLN A 30 5.770 3.847 8.565 1.00 16.66 C ATOM 449 OE1 GLN A 30 4.847 3.799 9.380 1.00 16.66 O ATOM 450 NE2 GLN A 30 5.853 4.846 7.730 1.00 16.66 N ATOM 0 H GLN A 30 7.223 0.543 5.849 1.00 16.66 H new ATOM 0 HA GLN A 30 5.402 -0.034 7.044 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.345 1.336 9.229 1.00 16.66 H new ATOM 0 HB3 GLN A 30 6.880 0.605 8.805 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.471 2.828 9.408 1.00 16.66 H new ATOM 0 HG3 GLN A 30 7.461 2.870 7.656 1.00 16.66 H new ATOM 0 HE21 GLN A 30 6.617 4.885 7.056 1.00 16.66 H new ATOM 0 HE22 GLN A 30 5.154 5.588 7.751 1.00 16.66 H new ATOM 459 N ASN A 31 3.787 1.736 5.661 1.00 16.66 N ATOM 460 CA ASN A 31 2.543 2.419 5.339 1.00 16.66 C ATOM 461 C ASN A 31 1.606 1.471 4.594 1.00 16.66 C ATOM 462 O ASN A 31 2.032 0.408 4.159 1.00 16.66 O ATOM 463 CB ASN A 31 2.862 3.644 4.498 1.00 16.66 C ATOM 464 CG ASN A 31 2.945 4.892 5.376 1.00 16.66 C ATOM 465 OD1 ASN A 31 2.048 5.088 6.305 1.00 50.00 O flip ATOM 466 ND2 ASN A 31 3.850 5.709 5.212 1.00 50.00 N flip ATOM 0 H ASN A 31 4.204 1.224 4.883 1.00 16.66 H new ATOM 0 HA ASN A 31 2.040 2.736 6.253 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.807 3.497 3.975 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.094 3.779 3.736 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.550 5.556 4.486 1.00 50.00 H new ATOM 0 HD22 ASN A 31 3.900 6.540 5.802 1.00 50.00 H new ATOM 473 N TRP A 32 0.328 1.838 4.473 1.00 16.66 N ATOM 474 CA TRP A 32 -0.647 0.962 3.807 1.00 16.66 C ATOM 475 C TRP A 32 -1.531 1.733 2.826 1.00 16.66 C ATOM 476 O TRP A 32 -2.073 2.783 3.160 1.00 16.66 O ATOM 477 CB TRP A 32 -1.519 0.311 4.889 1.00 16.66 C ATOM 478 CG TRP A 32 -0.929 0.720 6.151 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.310 1.741 6.918 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.217 0.154 6.735 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.427 1.846 7.973 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.542 0.869 7.891 1.00 16.66 C ATOM 483 CE3 TRP A 32 0.995 -0.919 6.351 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.638 0.522 8.642 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.093 -1.280 7.094 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.419 -0.557 8.235 1.00 16.66 C ATOM 0 H TRP A 32 -0.054 2.718 4.819 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.109 0.209 3.231 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.554 0.643 4.813 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.524 -0.775 4.790 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.165 2.378 6.743 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.483 2.548 8.710 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.740 -1.478 5.463 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.890 1.077 9.534 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.700 -2.121 6.793 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.288 -0.835 8.813 1.00 16.66 H new ATOM 497 N TYR A 33 -1.693 1.192 1.622 1.00 16.66 N ATOM 498 CA TYR A 33 -2.543 1.830 0.605 1.00 16.66 C ATOM 499 C TYR A 33 -3.482 0.810 -0.044 1.00 16.66 C ATOM 500 O TYR A 33 -3.078 -0.320 -0.288 1.00 16.66 O ATOM 501 CB TYR A 33 -1.665 2.420 -0.507 1.00 16.66 C ATOM 502 CG TYR A 33 -0.271 2.641 0.010 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.057 3.813 0.700 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.696 1.660 -0.203 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.351 3.997 1.181 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.992 1.843 0.272 1.00 16.66 C ATOM 507 CZ TYR A 33 2.321 3.019 0.970 1.00 50.00 C ATOM 508 OH TYR A 33 3.591 3.215 1.463 1.00 50.00 O ATOM 0 H TYR A 33 -1.254 0.321 1.322 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.125 2.607 1.101 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.643 1.745 -1.363 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.087 3.362 -0.855 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.692 4.574 0.859 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.440 0.757 -0.737 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.603 4.899 1.718 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.742 1.084 0.105 1.00 16.66 H new ATOM 0 HH TYR A 33 3.565 3.889 2.174 1.00 50.00 H new ATOM 518 N HIS A 34 -4.721 1.198 -0.376 1.00 16.66 N ATOM 519 CA HIS A 34 -5.584 0.265 -1.056 1.00 16.66 C ATOM 520 C HIS A 34 -4.800 -0.277 -2.250 1.00 16.66 C ATOM 521 O HIS A 34 -4.016 0.453 -2.867 1.00 16.66 O ATOM 522 CB HIS A 34 -6.862 0.956 -1.551 1.00 16.66 C ATOM 523 CG HIS A 34 -7.152 2.203 -0.739 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.751 3.478 -1.140 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.877 2.393 0.412 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.260 4.353 -0.249 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.947 3.744 0.713 1.00 16.66 N ATOM 0 H HIS A 34 -5.123 2.117 -0.188 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.884 -0.533 -0.377 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.754 1.219 -2.603 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.704 0.267 -1.480 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.180 3.705 -1.954 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.327 1.605 0.997 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.125 5.423 -0.310 1.00 16.66 H new ATOM 536 N GLY A 35 -4.978 -1.545 -2.563 1.00 16.66 N ATOM 537 CA GLY A 35 -4.237 -2.129 -3.669 1.00 16.66 C ATOM 538 C GLY A 35 -4.180 -1.187 -4.855 1.00 16.66 C ATOM 539 O GLY A 35 -3.101 -0.789 -5.295 1.00 16.66 O ATOM 0 H GLY A 35 -5.614 -2.181 -2.081 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.225 -2.369 -3.344 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.706 -3.066 -3.969 1.00 16.66 H new ATOM 543 N ARG A 36 -5.340 -0.828 -5.367 1.00 16.66 N ATOM 544 CA ARG A 36 -5.403 0.074 -6.497 1.00 16.66 C ATOM 545 C ARG A 36 -4.968 1.464 -6.087 1.00 16.66 C ATOM 546 O ARG A 36 -4.611 2.283 -6.933 1.00 16.66 O ATOM 547 CB ARG A 36 -6.815 0.105 -7.093 1.00 16.66 C ATOM 548 CG ARG A 36 -7.850 0.380 -5.986 1.00 16.66 C ATOM 549 CD ARG A 36 -8.083 1.891 -5.825 1.00 50.00 C ATOM 550 NE ARG A 36 -9.426 2.240 -6.275 1.00 50.00 N ATOM 551 CZ ARG A 36 -9.718 3.469 -6.691 1.00 50.00 C ATOM 552 NH1 ARG A 36 -8.793 4.390 -6.703 1.00 50.00 N ATOM 553 NH2 ARG A 36 -10.928 3.754 -7.085 1.00 50.00 N ATOM 0 H ARG A 36 -6.246 -1.145 -5.021 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.720 -0.291 -7.264 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -6.878 0.877 -7.860 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.034 -0.846 -7.579 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -8.790 -0.114 -6.229 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.503 -0.042 -5.043 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.954 2.178 -4.781 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.342 2.445 -6.401 1.00 50.00 H new ATOM 0 HE ARG A 36 -10.156 1.527 -6.271 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.847 4.167 -6.393 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.016 5.333 -7.022 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.651 3.034 -7.074 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -11.152 4.697 -7.404 1.00 50.00 H new ATOM 567 N CYS A 37 -4.992 1.733 -4.791 1.00 16.66 N ATOM 568 CA CYS A 37 -4.583 3.042 -4.327 1.00 16.66 C ATOM 569 C CYS A 37 -3.240 3.377 -4.950 1.00 16.66 C ATOM 570 O CYS A 37 -2.922 4.541 -5.192 1.00 16.66 O ATOM 571 CB CYS A 37 -4.462 3.067 -2.802 1.00 16.66 C ATOM 572 SG CYS A 37 -4.808 4.755 -2.173 1.00 16.66 S ATOM 0 H CYS A 37 -5.282 1.081 -4.062 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.333 3.777 -4.620 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.161 2.356 -2.362 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.461 2.757 -2.503 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.777 4.706 -1.308 1.00 16.66 H new ATOM 577 N VAL A 38 -2.456 2.331 -5.207 1.00 16.66 N ATOM 578 CA VAL A 38 -1.139 2.503 -5.807 1.00 16.66 C ATOM 579 C VAL A 38 -1.060 1.816 -7.169 1.00 16.66 C ATOM 580 O VAL A 38 0.007 1.743 -7.778 1.00 16.66 O ATOM 581 CB VAL A 38 -0.071 1.970 -4.854 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.315 2.588 -3.486 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.163 0.451 -4.723 1.00 16.66 C ATOM 0 H VAL A 38 -2.710 1.363 -5.010 1.00 16.66 H new ATOM 0 HA VAL A 38 -0.962 3.566 -5.974 1.00 16.66 H new ATOM 0 HB VAL A 38 0.915 2.226 -5.241 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.435 2.224 -2.783 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.247 3.673 -3.560 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.308 2.310 -3.133 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.608 0.097 -4.039 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.145 0.178 -4.335 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.019 -0.008 -5.701 1.00 16.66 H new ATOM 593 N GLY A 39 -2.207 1.344 -7.656 1.00 16.66 N ATOM 594 CA GLY A 39 -2.264 0.701 -8.964 1.00 16.66 C ATOM 595 C GLY A 39 -1.740 -0.725 -8.928 1.00 16.66 C ATOM 596 O GLY A 39 -0.964 -1.127 -9.795 1.00 16.66 O ATOM 0 H GLY A 39 -3.101 1.395 -7.168 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.294 0.699 -9.321 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.681 1.282 -9.678 1.00 16.66 H new ATOM 600 N ILE A 40 -2.162 -1.489 -7.927 1.00 16.66 N ATOM 601 CA ILE A 40 -1.715 -2.871 -7.808 1.00 16.66 C ATOM 602 C ILE A 40 -2.870 -3.837 -8.031 1.00 16.66 C ATOM 603 O ILE A 40 -4.036 -3.443 -8.042 1.00 16.66 O ATOM 604 CB ILE A 40 -1.078 -3.108 -6.432 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.179 -3.960 -6.623 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.055 -3.834 -5.496 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.677 -4.471 -5.276 1.00 16.66 C ATOM 0 H ILE A 40 -2.803 -1.181 -7.196 1.00 16.66 H new ATOM 0 HA ILE A 40 -0.966 -3.054 -8.578 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.826 -2.149 -5.980 1.00 16.66 H new ATOM 0 HG12 ILE A 40 -0.039 -4.801 -7.281 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.957 -3.370 -7.107 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.582 -3.991 -4.527 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.953 -3.230 -5.368 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.325 -4.798 -5.928 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.572 -5.076 -5.424 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.914 -3.625 -4.631 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.098 -5.078 -4.808 1.00 16.66 H new ATOM 619 N LEU A 41 -2.530 -5.108 -8.210 1.00 16.66 N ATOM 620 CA LEU A 41 -3.535 -6.132 -8.437 1.00 16.66 C ATOM 621 C LEU A 41 -4.435 -6.287 -7.224 1.00 16.66 C ATOM 622 O LEU A 41 -4.096 -5.870 -6.125 1.00 16.66 O ATOM 623 CB LEU A 41 -2.881 -7.475 -8.748 1.00 25.00 C ATOM 624 CG LEU A 41 -2.177 -7.411 -10.109 1.00 25.00 C ATOM 625 CD1 LEU A 41 -0.928 -6.525 -10.014 1.00 50.00 C ATOM 626 CD2 LEU A 41 -1.768 -8.824 -10.531 1.00 50.00 C ATOM 0 H LEU A 41 -1.569 -5.450 -8.202 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.135 -5.817 -9.291 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.162 -7.728 -7.969 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.634 -8.263 -8.755 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.858 -6.987 -10.846 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.435 -6.486 -10.985 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.218 -5.518 -9.713 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.242 -6.941 -9.276 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.267 -8.784 -11.498 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -1.090 -9.244 -9.788 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.656 -9.452 -10.608 1.00 50.00 H new ATOM 638 N GLN A 42 -5.583 -6.897 -7.435 1.00 16.66 N ATOM 639 CA GLN A 42 -6.524 -7.123 -6.351 1.00 16.66 C ATOM 640 C GLN A 42 -6.061 -8.320 -5.541 1.00 16.66 C ATOM 641 O GLN A 42 -5.874 -8.243 -4.327 1.00 16.66 O ATOM 642 CB GLN A 42 -7.916 -7.376 -6.934 1.00 16.66 C ATOM 643 CG GLN A 42 -8.783 -8.180 -5.951 1.00 16.66 C ATOM 644 CD GLN A 42 -9.740 -9.074 -6.728 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.313 -9.672 -7.809 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.899 -9.234 -6.345 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.889 -7.245 -8.344 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.571 -6.249 -5.702 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.399 -6.425 -7.158 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.828 -7.918 -7.875 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.149 -8.785 -5.302 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.344 -7.503 -5.307 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.226 -8.765 -5.501 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.532 -9.836 -6.872 1.00 25.00 H new ATOM 655 N SER A 43 -5.861 -9.422 -6.247 1.00 16.66 N ATOM 656 CA SER A 43 -5.394 -10.646 -5.630 1.00 16.66 C ATOM 657 C SER A 43 -4.044 -10.393 -4.987 1.00 16.66 C ATOM 658 O SER A 43 -3.539 -11.214 -4.223 1.00 16.66 O ATOM 659 CB SER A 43 -5.281 -11.756 -6.677 1.00 50.00 C ATOM 660 OG SER A 43 -4.910 -12.969 -6.037 1.00 50.00 O ATOM 0 H SER A 43 -6.017 -9.490 -7.253 1.00 16.66 H new ATOM 0 HA SER A 43 -6.106 -10.964 -4.868 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.232 -11.881 -7.195 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.540 -11.487 -7.430 1.00 50.00 H new ATOM 0 HG SER A 43 -4.838 -13.683 -6.705 1.00 50.00 H new ATOM 666 N GLU A 44 -3.460 -9.246 -5.327 1.00 16.66 N ATOM 667 CA GLU A 44 -2.151 -8.873 -4.815 1.00 16.66 C ATOM 668 C GLU A 44 -2.015 -9.237 -3.351 1.00 16.66 C ATOM 669 O GLU A 44 -1.096 -9.943 -2.947 1.00 16.66 O ATOM 670 CB GLU A 44 -1.963 -7.357 -4.943 1.00 16.66 C ATOM 671 CG GLU A 44 -2.920 -6.619 -3.982 1.00 16.66 C ATOM 672 CD GLU A 44 -2.307 -6.503 -2.590 1.00 25.00 C ATOM 673 OE1 GLU A 44 -1.191 -6.958 -2.414 1.00 50.00 O ATOM 674 OE2 GLU A 44 -2.970 -5.967 -1.718 1.00 50.00 O ATOM 0 H GLU A 44 -3.877 -8.560 -5.956 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.400 -9.410 -5.395 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -0.931 -7.091 -4.716 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -2.154 -7.045 -5.970 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -3.139 -5.625 -4.372 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -3.868 -7.154 -3.923 1.00 16.66 H new ATOM 681 N ALA A 45 -2.930 -8.739 -2.564 1.00 16.66 N ATOM 682 CA ALA A 45 -2.914 -8.975 -1.149 1.00 16.66 C ATOM 683 C ALA A 45 -2.920 -10.476 -0.857 1.00 16.66 C ATOM 684 O ALA A 45 -2.434 -10.915 0.185 1.00 16.66 O ATOM 685 CB ALA A 45 -4.128 -8.262 -0.550 1.00 25.00 C ATOM 0 H ALA A 45 -3.705 -8.160 -2.886 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.005 -8.580 -0.695 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.148 -8.421 0.528 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.062 -7.194 -0.759 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.040 -8.663 -0.992 1.00 25.00 H new ATOM 691 N GLU A 46 -3.463 -11.256 -1.787 1.00 16.66 N ATOM 692 CA GLU A 46 -3.515 -12.706 -1.624 1.00 16.66 C ATOM 693 C GLU A 46 -2.244 -13.382 -2.125 1.00 16.66 C ATOM 694 O GLU A 46 -1.907 -14.492 -1.712 1.00 16.66 O ATOM 695 CB GLU A 46 -4.730 -13.271 -2.366 1.00 25.00 C ATOM 696 CG GLU A 46 -4.895 -14.758 -2.038 1.00 25.00 C ATOM 697 CD GLU A 46 -6.055 -15.342 -2.838 1.00 25.00 C ATOM 698 OE1 GLU A 46 -6.641 -14.607 -3.617 1.00 50.00 O ATOM 699 OE2 GLU A 46 -6.339 -16.515 -2.661 1.00 50.00 O ATOM 0 H GLU A 46 -3.871 -10.912 -2.656 1.00 16.66 H new ATOM 0 HA GLU A 46 -3.603 -12.914 -0.558 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -5.629 -12.724 -2.080 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.605 -13.138 -3.441 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -3.975 -15.295 -2.271 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -5.077 -14.886 -0.971 1.00 25.00 H new ATOM 706 N LEU A 47 -1.575 -12.723 -3.047 1.00 16.66 N ATOM 707 CA LEU A 47 -0.366 -13.260 -3.665 1.00 16.66 C ATOM 708 C LEU A 47 0.835 -12.408 -3.400 1.00 16.66 C ATOM 709 O LEU A 47 1.871 -12.582 -4.043 1.00 16.66 O ATOM 710 CB LEU A 47 -0.598 -13.282 -5.160 1.00 16.66 C ATOM 711 CG LEU A 47 -0.953 -11.843 -5.561 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.319 -11.033 -5.858 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.893 -11.838 -6.763 1.00 16.66 C ATOM 0 H LEU A 47 -1.847 -11.803 -3.393 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.174 -14.249 -3.249 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.293 -13.624 -5.687 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.405 -13.968 -5.418 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.468 -11.370 -4.725 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.045 -10.016 -6.140 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.949 -11.006 -4.969 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.866 -11.502 -6.676 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.133 -10.810 -7.033 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.408 -12.330 -7.606 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.810 -12.371 -6.510 1.00 16.66 H new ATOM 725 N ILE A 48 0.711 -11.470 -2.496 1.00 16.66 N ATOM 726 CA ILE A 48 1.822 -10.599 -2.237 1.00 16.66 C ATOM 727 C ILE A 48 2.299 -10.702 -0.795 1.00 16.66 C ATOM 728 O ILE A 48 1.513 -10.933 0.124 1.00 16.66 O ATOM 729 CB ILE A 48 1.430 -9.173 -2.625 1.00 25.00 C ATOM 730 CG1 ILE A 48 2.485 -8.607 -3.561 1.00 25.00 C ATOM 731 CG2 ILE A 48 1.293 -8.300 -1.390 1.00 25.00 C ATOM 732 CD1 ILE A 48 3.856 -8.838 -2.966 1.00 25.00 C ATOM 0 H ILE A 48 -0.126 -11.294 -1.941 1.00 16.66 H new ATOM 0 HA ILE A 48 2.673 -10.905 -2.846 1.00 16.66 H new ATOM 0 HB ILE A 48 0.465 -9.189 -3.131 1.00 25.00 H new ATOM 0 HG12 ILE A 48 2.415 -9.085 -4.538 1.00 25.00 H new ATOM 0 HG13 ILE A 48 2.317 -7.541 -3.715 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.014 -7.289 -1.688 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.523 -8.712 -0.737 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.244 -8.271 -0.857 1.00 25.00 H new ATOM 0 HD11 ILE A 48 4.616 -8.433 -3.635 1.00 25.00 H new ATOM 0 HD12 ILE A 48 3.921 -8.340 -1.999 1.00 25.00 H new ATOM 0 HD13 ILE A 48 4.020 -9.908 -2.835 1.00 25.00 H new ATOM 744 N ASP A 49 3.610 -10.564 -0.622 1.00 25.00 N ATOM 745 CA ASP A 49 4.220 -10.678 0.690 1.00 25.00 C ATOM 746 C ASP A 49 5.431 -9.751 0.832 1.00 25.00 C ATOM 747 O ASP A 49 5.598 -9.093 1.859 1.00 25.00 O ATOM 748 CB ASP A 49 4.659 -12.118 0.868 1.00 25.00 C ATOM 749 CG ASP A 49 5.160 -12.351 2.290 1.00 25.00 C ATOM 750 OD1 ASP A 49 4.336 -12.592 3.155 1.00 50.00 O ATOM 751 OD2 ASP A 49 6.362 -12.285 2.491 1.00 50.00 O ATOM 0 H ASP A 49 4.268 -10.373 -1.378 1.00 25.00 H new ATOM 0 HA ASP A 49 3.496 -10.386 1.451 1.00 25.00 H new ATOM 0 HB2 ASP A 49 3.826 -12.788 0.655 1.00 25.00 H new ATOM 0 HB3 ASP A 49 5.448 -12.355 0.154 1.00 25.00 H new ATOM 756 N GLU A 50 6.263 -9.691 -0.207 1.00 16.66 N ATOM 757 CA GLU A 50 7.433 -8.838 -0.194 1.00 16.66 C ATOM 758 C GLU A 50 7.079 -7.524 -0.840 1.00 16.66 C ATOM 759 O GLU A 50 7.942 -6.816 -1.359 1.00 16.66 O ATOM 760 CB GLU A 50 8.590 -9.488 -0.956 1.00 50.00 C ATOM 761 CG GLU A 50 9.104 -10.700 -0.177 1.00 50.00 C ATOM 762 CD GLU A 50 8.169 -11.889 -0.370 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.388 -11.861 -1.306 1.00 50.00 O ATOM 764 OE2 GLU A 50 8.246 -12.813 0.424 1.00 50.00 O ATOM 0 H GLU A 50 6.141 -10.227 -1.066 1.00 16.66 H new ATOM 0 HA GLU A 50 7.749 -8.682 0.837 1.00 16.66 H new ATOM 0 HB2 GLU A 50 8.258 -9.795 -1.948 1.00 50.00 H new ATOM 0 HB3 GLU A 50 9.395 -8.767 -1.098 1.00 50.00 H new ATOM 0 HG2 GLU A 50 10.107 -10.959 -0.515 1.00 50.00 H new ATOM 0 HG3 GLU A 50 9.178 -10.455 0.883 1.00 50.00 H new ATOM 771 N TYR A 51 5.795 -7.199 -0.804 1.00 16.66 N ATOM 772 CA TYR A 51 5.351 -5.966 -1.389 1.00 16.66 C ATOM 773 C TYR A 51 5.940 -4.820 -0.622 1.00 16.66 C ATOM 774 O TYR A 51 6.030 -4.850 0.605 1.00 16.66 O ATOM 775 CB TYR A 51 3.832 -5.829 -1.338 1.00 16.66 C ATOM 776 CG TYR A 51 3.488 -4.366 -1.519 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.593 -3.485 -0.429 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.097 -3.883 -2.771 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.302 -2.127 -0.594 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.807 -2.523 -2.935 1.00 16.66 C ATOM 781 CZ TYR A 51 2.910 -1.647 -1.850 1.00 16.66 C ATOM 782 OH TYR A 51 2.614 -0.309 -2.018 1.00 16.66 O ATOM 0 H TYR A 51 5.062 -7.768 -0.381 1.00 16.66 H new ATOM 0 HA TYR A 51 5.672 -5.960 -2.431 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.369 -6.429 -2.121 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.448 -6.196 -0.386 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.899 -3.857 0.538 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.019 -4.558 -3.611 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.379 -1.451 0.244 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.503 -2.150 -3.902 1.00 16.66 H new ATOM 0 HH TYR A 51 2.115 0.016 -1.239 1.00 16.66 H new ATOM 792 N VAL A 52 6.308 -3.801 -1.354 1.00 16.66 N ATOM 793 CA VAL A 52 6.855 -2.621 -0.751 1.00 16.66 C ATOM 794 C VAL A 52 6.109 -1.422 -1.286 1.00 16.66 C ATOM 795 O VAL A 52 5.472 -1.495 -2.337 1.00 16.66 O ATOM 796 CB VAL A 52 8.345 -2.533 -1.017 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.946 -1.486 -0.062 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.960 -3.933 -0.779 1.00 50.00 C ATOM 0 H VAL A 52 6.237 -3.768 -2.371 1.00 16.66 H new ATOM 0 HA VAL A 52 6.733 -2.654 0.332 1.00 16.66 H new ATOM 0 HB VAL A 52 8.555 -2.228 -2.042 1.00 50.00 H new ATOM 0 HG11 VAL A 52 10.019 -1.407 -0.237 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.477 -0.519 -0.241 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.768 -1.790 0.970 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.033 -3.895 -0.964 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.780 -4.239 0.252 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.500 -4.652 -1.456 1.00 50.00 H new ATOM 808 N CYS A 53 6.147 -0.339 -0.546 1.00 16.66 N ATOM 809 CA CYS A 53 5.441 0.826 -0.924 1.00 16.66 C ATOM 810 C CYS A 53 6.190 1.580 -1.967 1.00 16.66 C ATOM 811 O CYS A 53 7.398 1.418 -2.139 1.00 16.66 O ATOM 812 CB CYS A 53 5.196 1.709 0.282 1.00 16.66 C ATOM 813 SG CYS A 53 6.753 1.982 1.262 1.00 16.66 S ATOM 0 H CYS A 53 6.669 -0.257 0.326 1.00 16.66 H new ATOM 0 HA CYS A 53 4.480 0.523 -1.339 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.799 2.670 -0.045 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.440 1.252 0.920 1.00 16.66 H new ATOM 0 HG CYS A 53 7.723 1.296 0.735 1.00 16.66 H new ATOM 818 N PRO A 54 5.491 2.386 -2.671 1.00 16.66 N ATOM 819 CA PRO A 54 6.075 3.188 -3.746 1.00 16.66 C ATOM 820 C PRO A 54 6.761 4.431 -3.206 1.00 16.66 C ATOM 821 O PRO A 54 7.566 5.064 -3.892 1.00 16.66 O ATOM 822 CB PRO A 54 4.849 3.494 -4.563 1.00 16.66 C ATOM 823 CG PRO A 54 3.784 3.717 -3.564 1.00 16.66 C ATOM 824 CD PRO A 54 4.034 2.645 -2.526 1.00 16.66 C ATOM 0 HA PRO A 54 6.866 2.697 -4.314 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.998 4.375 -5.187 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.601 2.669 -5.230 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.844 4.715 -3.131 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.793 3.621 -4.007 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.781 2.986 -1.522 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.442 1.750 -2.717 1.00 16.66 H new ATOM 832 N GLN A 55 6.453 4.759 -1.958 1.00 16.66 N ATOM 833 CA GLN A 55 7.062 5.908 -1.310 1.00 16.66 C ATOM 834 C GLN A 55 8.372 5.487 -0.652 1.00 16.66 C ATOM 835 O GLN A 55 9.307 6.279 -0.538 1.00 16.66 O ATOM 836 CB GLN A 55 6.109 6.496 -0.264 1.00 16.66 C ATOM 837 CG GLN A 55 6.057 5.587 0.964 1.00 16.66 C ATOM 838 CD GLN A 55 4.888 5.984 1.858 1.00 50.00 C ATOM 839 OE1 GLN A 55 5.050 6.017 3.152 1.00 50.00 O flip ATOM 840 NE2 GLN A 55 3.798 6.272 1.364 1.00 50.00 N flip ATOM 0 H GLN A 55 5.788 4.247 -1.378 1.00 16.66 H new ATOM 0 HA GLN A 55 7.266 6.674 -2.059 1.00 16.66 H new ATOM 0 HB2 GLN A 55 6.443 7.493 0.025 1.00 16.66 H new ATOM 0 HB3 GLN A 55 5.111 6.605 -0.689 1.00 16.66 H new ATOM 0 HG2 GLN A 55 5.951 4.548 0.653 1.00 16.66 H new ATOM 0 HG3 GLN A 55 6.992 5.660 1.520 1.00 16.66 H new ATOM 0 HE21 GLN A 55 3.674 6.245 0.352 1.00 50.00 H new ATOM 0 HE22 GLN A 55 3.019 6.537 1.967 1.00 50.00 H new ATOM 849 N CYS A 56 8.429 4.223 -0.219 1.00 16.66 N ATOM 850 CA CYS A 56 9.628 3.702 0.428 1.00 16.66 C ATOM 851 C CYS A 56 10.625 3.179 -0.605 1.00 16.66 C ATOM 852 O CYS A 56 11.834 3.349 -0.451 1.00 16.66 O ATOM 853 CB CYS A 56 9.280 2.566 1.406 1.00 16.66 C ATOM 854 SG CYS A 56 7.487 2.131 1.320 1.00 16.66 S ATOM 0 H CYS A 56 7.666 3.552 -0.305 1.00 16.66 H new ATOM 0 HA CYS A 56 10.079 4.527 0.980 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.881 1.687 1.174 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.535 2.867 2.422 1.00 16.66 H new ATOM 0 HG CYS A 56 6.780 3.219 1.231 1.00 16.66 H new