USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=17 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 26 CYS SG : rot -46:sc= -58.5! USER MOD Set 1.2: A 29 CYS SG : rot 177:sc= -59.7! USER MOD Set 1.3: A 31 ASN : amide:sc= -12.6! C(o=-2.4e+02!,f=-4.4e+02!) USER MOD Set 1.4: A 33 TYR OH : rot -88:sc= -6.66! USER MOD Set 1.5: A 53 CYS SG : rot -151:sc= -49.4! USER MOD Set 1.6: A 56 CYS SG : rot -131:sc= -49.7! USER MOD Set 2.1: A 11 CYS SG : rot 141:sc= -45.8! USER MOD Set 2.2: A 13 CYS SG : rot -74:sc= -38! USER MOD Set 2.3: A 15 THR OG1 : rot -80:sc= 0.671 USER MOD Set 2.4: A 23 TYR OH : rot 166:sc= -1.79! USER MOD Set 2.5: A 34 HIS : no HE2:sc= -19.6! C(o=-1.5e+02!,f=-2.2e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 124:sc= -45.6! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -160:sc= -0.12 (180deg=-0.747) USER MOD Single : A 17 TYR OH : rot 143:sc= -0.0408 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= -1.06 USER MOD Single : A 51 TYR OH : rot -20:sc= -2.93! USER MOD Single : A 55 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.379 9.726 6.848 1.00 16.66 N ATOM 110 CA LEU A 9 -3.816 8.869 5.753 1.00 16.66 C ATOM 111 C LEU A 9 -2.707 7.900 5.368 1.00 16.66 C ATOM 112 O LEU A 9 -1.526 8.239 5.450 1.00 16.66 O ATOM 113 CB LEU A 9 -4.156 9.726 4.534 1.00 25.00 C ATOM 114 CG LEU A 9 -5.085 10.881 4.935 1.00 25.00 C ATOM 115 CD1 LEU A 9 -4.995 12.005 3.898 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.525 10.378 4.989 1.00 50.00 C ATOM 0 HA LEU A 9 -4.694 8.311 6.079 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.241 10.123 4.094 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -4.636 9.112 3.772 1.00 25.00 H new ATOM 0 HG LEU A 9 -4.782 11.258 5.912 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -5.656 12.821 4.188 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.969 12.370 3.845 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -5.295 11.624 2.922 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -7.186 11.197 5.274 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.816 10.001 4.008 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -6.603 9.577 5.724 1.00 50.00 H new ATOM 128 N TYR A 10 -3.081 6.697 4.943 1.00 25.00 N ATOM 129 CA TYR A 10 -2.096 5.707 4.548 1.00 25.00 C ATOM 130 C TYR A 10 -1.988 5.701 3.030 1.00 25.00 C ATOM 131 O TYR A 10 -0.961 6.069 2.461 1.00 25.00 O ATOM 132 CB TYR A 10 -2.560 4.366 5.098 1.00 25.00 C ATOM 133 CG TYR A 10 -3.126 4.630 6.472 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.443 5.089 6.604 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.328 4.462 7.608 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.960 5.376 7.872 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.847 4.742 8.876 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.163 5.200 9.009 1.00 25.00 C ATOM 139 OH TYR A 10 -4.673 5.483 10.259 1.00 25.00 O ATOM 0 H TYR A 10 -4.051 6.390 4.865 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.104 5.928 4.943 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.314 3.922 4.448 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.730 3.662 5.151 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -5.059 5.221 5.727 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.310 4.116 7.506 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.974 5.733 7.973 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -2.232 4.605 9.753 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.990 5.306 10.939 1.00 25.00 H new ATOM 149 N CYS A 11 -3.081 5.320 2.392 1.00 16.66 N ATOM 150 CA CYS A 11 -3.168 5.298 0.943 1.00 16.66 C ATOM 151 C CYS A 11 -2.618 6.592 0.362 1.00 16.66 C ATOM 152 O CYS A 11 -3.141 7.675 0.621 1.00 16.66 O ATOM 153 CB CYS A 11 -4.636 5.112 0.542 1.00 16.66 C ATOM 154 SG CYS A 11 -4.904 5.416 -1.251 1.00 16.66 S ATOM 0 H CYS A 11 -3.933 5.017 2.864 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.574 4.473 0.550 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.954 4.099 0.789 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.259 5.792 1.122 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.752 4.548 -1.716 1.00 16.66 H new ATOM 159 N ILE A 12 -1.565 6.465 -0.437 1.00 16.66 N ATOM 160 CA ILE A 12 -0.953 7.624 -1.067 1.00 16.66 C ATOM 161 C ILE A 12 -2.027 8.399 -1.813 1.00 16.66 C ATOM 162 O ILE A 12 -1.795 9.490 -2.334 1.00 16.66 O ATOM 163 CB ILE A 12 0.142 7.152 -2.033 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.498 6.581 -3.308 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.973 6.054 -1.351 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.593 6.155 -4.294 1.00 50.00 C ATOM 0 H ILE A 12 -1.121 5.575 -0.662 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.501 8.273 -0.317 1.00 16.66 H new ATOM 0 HB ILE A 12 0.780 7.995 -2.297 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.128 5.727 -3.058 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.144 7.329 -3.768 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.754 5.713 -2.031 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.430 6.453 -0.445 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.326 5.216 -1.092 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.131 5.751 -5.195 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.205 7.019 -4.555 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.221 5.391 -3.835 1.00 50.00 H new ATOM 178 N CYS A 13 -3.205 7.795 -1.856 1.00 16.66 N ATOM 179 CA CYS A 13 -4.353 8.365 -2.531 1.00 16.66 C ATOM 180 C CYS A 13 -5.134 9.283 -1.587 1.00 16.66 C ATOM 181 O CYS A 13 -6.345 9.455 -1.730 1.00 16.66 O ATOM 182 CB CYS A 13 -5.247 7.224 -3.039 1.00 16.66 C ATOM 183 SG CYS A 13 -4.984 5.711 -2.020 1.00 16.66 S ATOM 0 H CYS A 13 -3.389 6.891 -1.420 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.017 8.967 -3.375 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.294 7.524 -2.994 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.021 7.012 -4.084 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.840 5.175 -2.326 1.00 16.66 H new ATOM 188 N LYS A 14 -4.426 9.877 -0.629 1.00 16.66 N ATOM 189 CA LYS A 14 -5.041 10.786 0.333 1.00 16.66 C ATOM 190 C LYS A 14 -6.393 10.266 0.816 1.00 16.66 C ATOM 191 O LYS A 14 -7.433 10.873 0.560 1.00 16.66 O ATOM 192 CB LYS A 14 -5.194 12.191 -0.271 1.00 25.00 C ATOM 193 CG LYS A 14 -5.963 12.135 -1.596 1.00 25.00 C ATOM 194 CD LYS A 14 -6.096 13.549 -2.163 1.00 25.00 C ATOM 195 CE LYS A 14 -7.035 13.525 -3.370 1.00 25.00 C ATOM 196 NZ LYS A 14 -6.658 12.398 -4.270 1.00 25.00 N ATOM 0 H LYS A 14 -3.423 9.744 -0.499 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.379 10.844 1.197 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.719 12.838 0.432 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -4.210 12.630 -0.435 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -5.441 11.494 -2.306 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -6.950 11.699 -1.439 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -6.484 14.224 -1.400 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -5.117 13.929 -2.457 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -8.067 13.411 -3.039 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -6.976 14.471 -3.909 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -7.043 12.569 -5.221 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -5.622 12.329 -4.324 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -7.045 11.509 -3.894 1.00 25.00 H new ATOM 210 N THR A 15 -6.367 9.146 1.531 1.00 25.00 N ATOM 211 CA THR A 15 -7.594 8.558 2.061 1.00 25.00 C ATOM 212 C THR A 15 -7.267 7.693 3.286 1.00 25.00 C ATOM 213 O THR A 15 -6.265 6.977 3.291 1.00 25.00 O ATOM 214 CB THR A 15 -8.268 7.710 0.970 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.417 7.660 -0.166 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.610 8.332 0.565 1.00 50.00 C ATOM 0 H THR A 15 -5.517 8.630 1.756 1.00 25.00 H new ATOM 0 HA THR A 15 -8.278 9.350 2.366 1.00 25.00 H new ATOM 0 HB THR A 15 -8.445 6.706 1.356 1.00 50.00 H new ATOM 0 HG1 THR A 15 -7.510 8.488 -0.681 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.076 7.721 -0.208 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.266 8.380 1.434 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.443 9.338 0.181 1.00 50.00 H new ATOM 224 N PRO A 16 -8.076 7.747 4.317 1.00 50.00 N ATOM 225 CA PRO A 16 -7.842 6.950 5.560 1.00 50.00 C ATOM 226 C PRO A 16 -8.008 5.453 5.320 1.00 50.00 C ATOM 227 O PRO A 16 -8.717 5.037 4.404 1.00 50.00 O ATOM 228 CB PRO A 16 -8.899 7.474 6.541 1.00 50.00 C ATOM 229 CG PRO A 16 -9.980 8.046 5.686 1.00 50.00 C ATOM 230 CD PRO A 16 -9.301 8.562 4.417 1.00 50.00 C ATOM 0 HA PRO A 16 -6.824 7.064 5.933 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.280 6.672 7.173 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.480 8.231 7.204 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.727 7.289 5.446 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.499 8.853 6.204 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.939 8.435 3.542 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.070 9.625 4.491 1.00 50.00 H new ATOM 238 N TYR A 17 -7.352 4.646 6.149 1.00 25.00 N ATOM 239 CA TYR A 17 -7.441 3.202 6.013 1.00 25.00 C ATOM 240 C TYR A 17 -8.893 2.768 6.053 1.00 25.00 C ATOM 241 O TYR A 17 -9.719 3.379 6.729 1.00 25.00 O ATOM 242 CB TYR A 17 -6.693 2.514 7.149 1.00 25.00 C ATOM 243 CG TYR A 17 -6.473 1.063 6.802 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.489 0.125 7.021 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.247 0.656 6.268 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.273 -1.222 6.705 1.00 25.00 C ATOM 247 CE2 TYR A 17 -5.033 -0.689 5.952 1.00 50.00 C ATOM 248 CZ TYR A 17 -6.046 -1.628 6.172 1.00 50.00 C ATOM 249 OH TYR A 17 -5.833 -2.957 5.868 1.00 50.00 O ATOM 0 H TYR A 17 -6.759 4.967 6.914 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.994 2.920 5.060 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.736 3.007 7.319 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.262 2.595 8.075 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.437 0.439 7.433 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.465 1.381 6.099 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.055 -1.948 6.873 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.086 -1.003 5.538 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.293 -3.024 5.053 1.00 50.00 H new ATOM 259 N ASP A 18 -9.196 1.713 5.321 1.00 25.00 N ATOM 260 CA ASP A 18 -10.555 1.200 5.273 1.00 25.00 C ATOM 261 C ASP A 18 -10.564 -0.325 5.268 1.00 25.00 C ATOM 262 O ASP A 18 -10.202 -0.954 4.276 1.00 25.00 O ATOM 263 CB ASP A 18 -11.244 1.728 4.018 1.00 50.00 C ATOM 264 CG ASP A 18 -11.630 3.193 4.201 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.552 3.672 5.320 1.00 50.00 O ATOM 266 OD2 ASP A 18 -11.997 3.815 3.218 1.00 50.00 O ATOM 0 H ASP A 18 -8.525 1.196 4.754 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.090 1.537 6.161 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.580 1.625 3.160 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.133 1.134 3.806 1.00 50.00 H new ATOM 271 N GLU A 19 -10.995 -0.914 6.378 1.00 25.00 N ATOM 272 CA GLU A 19 -11.053 -2.367 6.479 1.00 25.00 C ATOM 273 C GLU A 19 -11.906 -2.927 5.349 1.00 25.00 C ATOM 274 O GLU A 19 -11.855 -4.119 5.048 1.00 25.00 O ATOM 275 CB GLU A 19 -11.639 -2.777 7.829 1.00 50.00 C ATOM 276 CG GLU A 19 -10.729 -2.283 8.954 1.00 50.00 C ATOM 277 CD GLU A 19 -11.266 -2.750 10.302 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.374 -3.262 10.331 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.564 -2.589 11.286 1.00 50.00 O ATOM 0 H GLU A 19 -11.306 -0.415 7.211 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.043 -2.770 6.398 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.638 -2.358 7.945 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.740 -3.861 7.879 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.717 -2.660 8.806 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.670 -1.195 8.934 1.00 50.00 H new ATOM 286 N SER A 20 -12.659 -2.044 4.704 1.00 50.00 N ATOM 287 CA SER A 20 -13.488 -2.444 3.574 1.00 50.00 C ATOM 288 C SER A 20 -12.572 -2.613 2.384 1.00 50.00 C ATOM 289 O SER A 20 -12.795 -3.433 1.494 1.00 50.00 O ATOM 290 CB SER A 20 -14.544 -1.378 3.278 1.00 50.00 C ATOM 291 OG SER A 20 -15.305 -1.132 4.452 1.00 50.00 O ATOM 0 H SER A 20 -12.713 -1.054 4.942 1.00 50.00 H new ATOM 0 HA SER A 20 -14.012 -3.374 3.796 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.065 -0.458 2.942 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.197 -1.711 2.471 1.00 50.00 H new ATOM 0 HG SER A 20 -15.982 -0.448 4.266 1.00 50.00 H new ATOM 297 N LYS A 21 -11.512 -1.825 2.426 1.00 16.66 N ATOM 298 CA LYS A 21 -10.480 -1.834 1.419 1.00 16.66 C ATOM 299 C LYS A 21 -9.313 -2.624 1.955 1.00 16.66 C ATOM 300 O LYS A 21 -9.150 -2.753 3.168 1.00 16.66 O ATOM 301 CB LYS A 21 -10.070 -0.404 1.115 1.00 16.66 C ATOM 302 CG LYS A 21 -9.823 -0.270 -0.382 1.00 16.66 C ATOM 303 CD LYS A 21 -11.158 -0.236 -1.141 1.00 25.00 C ATOM 304 CE LYS A 21 -10.913 0.162 -2.604 1.00 50.00 C ATOM 305 NZ LYS A 21 -11.503 -0.871 -3.503 1.00 50.00 N ATOM 0 H LYS A 21 -11.347 -1.152 3.175 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.835 -2.293 0.496 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.851 0.288 1.432 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.169 -0.144 1.671 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.258 0.640 -0.584 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.218 -1.105 -0.734 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.638 -1.214 -1.096 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.837 0.475 -0.670 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -11.360 1.135 -2.807 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -9.844 0.256 -2.793 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -11.338 -0.603 -4.494 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -11.057 -1.791 -3.314 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -12.526 -0.940 -3.328 1.00 50.00 H new ATOM 319 N PHE A 22 -8.517 -3.172 1.066 1.00 16.66 N ATOM 320 CA PHE A 22 -7.385 -3.961 1.493 1.00 16.66 C ATOM 321 C PHE A 22 -6.102 -3.241 1.205 1.00 16.66 C ATOM 322 O PHE A 22 -6.034 -2.404 0.309 1.00 16.66 O ATOM 323 CB PHE A 22 -7.386 -5.279 0.792 1.00 16.66 C ATOM 324 CG PHE A 22 -7.202 -4.999 -0.656 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.286 -4.558 -1.405 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.942 -5.122 -1.230 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.117 -4.243 -2.744 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.760 -4.799 -2.568 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.852 -4.356 -3.335 1.00 16.66 C ATOM 0 H PHE A 22 -8.630 -3.088 0.056 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.465 -4.122 2.568 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.585 -5.916 1.167 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.323 -5.808 0.967 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.258 -4.461 -0.945 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.108 -5.467 -0.637 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -8.960 -3.911 -3.331 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.782 -4.888 -3.018 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.716 -4.104 -4.376 1.00 16.66 H new ATOM 339 N TYR A 23 -5.098 -3.545 1.996 1.00 16.66 N ATOM 340 CA TYR A 23 -3.827 -2.880 1.850 1.00 16.66 C ATOM 341 C TYR A 23 -2.656 -3.807 1.736 1.00 16.66 C ATOM 342 O TYR A 23 -2.669 -4.970 2.140 1.00 16.66 O ATOM 343 CB TYR A 23 -3.604 -1.970 3.044 1.00 16.66 C ATOM 344 CG TYR A 23 -4.759 -1.017 3.082 1.00 16.66 C ATOM 345 CD1 TYR A 23 -6.027 -1.475 3.424 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.568 0.313 2.737 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.102 -0.597 3.429 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.636 1.198 2.737 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.914 0.748 3.086 1.00 50.00 C ATOM 350 OH TYR A 23 -7.980 1.622 3.098 1.00 50.00 O ATOM 0 H TYR A 23 -5.137 -4.242 2.740 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.881 -2.326 0.913 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.549 -2.548 3.966 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.661 -1.431 2.949 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.175 -2.512 3.685 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.582 0.661 2.467 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.086 -0.952 3.698 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.481 2.233 2.468 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.648 2.543 3.057 1.00 50.00 H new ATOM 360 N ILE A 24 -1.622 -3.190 1.239 1.00 16.66 N ATOM 361 CA ILE A 24 -0.319 -3.798 1.085 1.00 16.66 C ATOM 362 C ILE A 24 0.625 -2.824 1.750 1.00 16.66 C ATOM 363 O ILE A 24 0.674 -1.650 1.382 1.00 16.66 O ATOM 364 CB ILE A 24 0.056 -4.025 -0.388 1.00 16.66 C ATOM 365 CG1 ILE A 24 -0.144 -2.747 -1.233 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.775 -5.173 -0.970 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.423 -1.998 -0.851 1.00 16.66 C ATOM 0 H ILE A 24 -1.657 -2.222 0.919 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.284 -4.792 1.531 1.00 16.66 H new ATOM 0 HB ILE A 24 1.114 -4.285 -0.425 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.714 -2.088 -1.102 1.00 16.66 H new ATOM 0 HG13 ILE A 24 -0.182 -3.014 -2.289 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.502 -5.327 -2.014 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.580 -6.085 -0.406 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.834 -4.925 -0.904 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.522 -1.107 -1.471 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.285 -2.646 -1.008 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.374 -1.707 0.198 1.00 16.66 H new ATOM 379 N GLY A 25 1.290 -3.268 2.795 1.00 16.66 N ATOM 380 CA GLY A 25 2.116 -2.363 3.563 1.00 16.66 C ATOM 381 C GLY A 25 3.540 -2.186 3.063 1.00 16.66 C ATOM 382 O GLY A 25 4.283 -3.146 2.856 1.00 16.66 O ATOM 0 H GLY A 25 1.276 -4.232 3.128 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.633 -1.386 3.581 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.154 -2.719 4.592 1.00 16.66 H new ATOM 386 N CYS A 26 3.914 -0.915 2.958 1.00 16.66 N ATOM 387 CA CYS A 26 5.248 -0.510 2.583 1.00 16.66 C ATOM 388 C CYS A 26 6.229 -1.329 3.421 1.00 16.66 C ATOM 389 O CYS A 26 6.347 -1.118 4.628 1.00 16.66 O ATOM 390 CB CYS A 26 5.356 0.986 2.944 1.00 16.66 C ATOM 391 SG CYS A 26 6.366 1.957 1.742 1.00 16.66 S ATOM 0 H CYS A 26 3.284 -0.133 3.135 1.00 16.66 H new ATOM 0 HA CYS A 26 5.463 -0.665 1.526 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.355 1.413 2.995 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.795 1.082 3.937 1.00 16.66 H new ATOM 0 HG CYS A 26 7.460 1.309 1.472 1.00 16.66 H new ATOM 396 N ASP A 27 6.909 -2.272 2.790 1.00 16.66 N ATOM 397 CA ASP A 27 7.845 -3.121 3.510 1.00 16.66 C ATOM 398 C ASP A 27 8.939 -2.274 4.115 1.00 16.66 C ATOM 399 O ASP A 27 9.497 -2.602 5.163 1.00 16.66 O ATOM 400 CB ASP A 27 8.461 -4.153 2.565 1.00 25.00 C ATOM 401 CG ASP A 27 9.232 -5.197 3.366 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.154 -5.158 4.583 1.00 25.00 O ATOM 403 OD2 ASP A 27 9.887 -6.021 2.750 1.00 25.00 O ATOM 0 H ASP A 27 6.833 -2.468 1.792 1.00 16.66 H new ATOM 0 HA ASP A 27 7.307 -3.643 4.302 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.678 -4.636 1.980 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.128 -3.659 1.858 1.00 25.00 H new ATOM 408 N ARG A 28 9.256 -1.193 3.426 1.00 16.66 N ATOM 409 CA ARG A 28 10.304 -0.298 3.865 1.00 16.66 C ATOM 410 C ARG A 28 9.756 1.069 4.275 1.00 16.66 C ATOM 411 O ARG A 28 10.465 1.839 4.922 1.00 16.66 O ATOM 412 CB ARG A 28 11.321 -0.153 2.722 1.00 16.66 C ATOM 413 CG ARG A 28 12.020 1.210 2.770 1.00 16.66 C ATOM 414 CD ARG A 28 12.900 1.307 4.016 1.00 50.00 C ATOM 415 NE ARG A 28 13.136 2.703 4.364 1.00 50.00 N ATOM 416 CZ ARG A 28 13.647 3.038 5.544 1.00 50.00 C ATOM 417 NH1 ARG A 28 13.960 2.110 6.406 1.00 50.00 N ATOM 418 NH2 ARG A 28 13.838 4.294 5.839 1.00 50.00 N ATOM 0 H ARG A 28 8.799 -0.915 2.557 1.00 16.66 H new ATOM 0 HA ARG A 28 10.782 -0.718 4.750 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.064 -0.948 2.790 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.814 -0.271 1.764 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.627 1.347 1.875 1.00 16.66 H new ATOM 0 HG3 ARG A 28 11.277 2.008 2.777 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.420 0.794 4.849 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.851 0.804 3.838 1.00 50.00 H new ATOM 0 HE ARG A 28 12.905 3.434 3.691 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.812 1.128 6.174 1.00 50.00 H new ATOM 0 HH12 ARG A 28 14.352 2.367 7.312 1.00 50.00 H new ATOM 0 HH21 ARG A 28 13.595 5.019 5.164 1.00 50.00 H new ATOM 0 HH22 ARG A 28 14.230 4.551 6.745 1.00 50.00 H new ATOM 432 N CYS A 29 8.518 1.403 3.893 1.00 16.66 N ATOM 433 CA CYS A 29 7.996 2.712 4.248 1.00 16.66 C ATOM 434 C CYS A 29 6.852 2.633 5.258 1.00 16.66 C ATOM 435 O CYS A 29 6.170 3.622 5.516 1.00 16.66 O ATOM 436 CB CYS A 29 7.580 3.454 2.987 1.00 16.66 C ATOM 437 SG CYS A 29 6.930 2.282 1.691 1.00 16.66 S ATOM 0 H CYS A 29 7.886 0.807 3.359 1.00 16.66 H new ATOM 0 HA CYS A 29 8.791 3.269 4.743 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.814 4.189 3.232 1.00 16.66 H new ATOM 0 HB3 CYS A 29 8.433 4.003 2.588 1.00 16.66 H new ATOM 0 HG CYS A 29 6.530 2.959 0.655 1.00 16.66 H new ATOM 442 N GLN A 30 6.700 1.464 5.869 1.00 16.66 N ATOM 443 CA GLN A 30 5.697 1.237 6.915 1.00 16.66 C ATOM 444 C GLN A 30 4.341 1.909 6.678 1.00 16.66 C ATOM 445 O GLN A 30 3.771 2.462 7.619 1.00 16.66 O ATOM 446 CB GLN A 30 6.250 1.760 8.238 1.00 16.66 C ATOM 447 CG GLN A 30 6.732 3.201 8.055 1.00 16.66 C ATOM 448 CD GLN A 30 7.242 3.774 9.366 1.00 16.66 C ATOM 449 OE1 GLN A 30 6.934 3.257 10.441 1.00 16.66 O ATOM 450 NE2 GLN A 30 8.016 4.821 9.332 1.00 16.66 N ATOM 0 H GLN A 30 7.267 0.643 5.657 1.00 16.66 H new ATOM 0 HA GLN A 30 5.512 0.163 6.916 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.480 1.718 9.008 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.073 1.130 8.575 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.525 3.231 7.308 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.915 3.817 7.678 1.00 16.66 H new ATOM 0 HE21 GLN A 30 8.265 5.242 8.437 1.00 16.66 H new ATOM 0 HE22 GLN A 30 8.373 5.220 10.200 1.00 16.66 H new ATOM 459 N ASN A 31 3.791 1.849 5.470 1.00 16.66 N ATOM 460 CA ASN A 31 2.477 2.450 5.249 1.00 16.66 C ATOM 461 C ASN A 31 1.577 1.501 4.462 1.00 16.66 C ATOM 462 O ASN A 31 2.050 0.515 3.909 1.00 16.66 O ATOM 463 CB ASN A 31 2.600 3.798 4.550 1.00 16.66 C ATOM 464 CG ASN A 31 4.059 4.150 4.294 1.00 16.66 C ATOM 465 OD1 ASN A 31 4.775 3.397 3.644 1.00 50.00 O ATOM 466 ND2 ASN A 31 4.544 5.265 4.770 1.00 50.00 N ATOM 0 H ASN A 31 4.214 1.407 4.654 1.00 16.66 H new ATOM 0 HA ASN A 31 2.016 2.625 6.221 1.00 16.66 H new ATOM 0 HB2 ASN A 31 2.057 3.772 3.605 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.138 4.572 5.162 1.00 16.66 H new ATOM 0 HD21 ASN A 31 5.520 5.510 4.601 1.00 50.00 H new ATOM 0 HD22 ASN A 31 3.947 5.891 5.311 1.00 50.00 H new ATOM 473 N TRP A 32 0.273 1.794 4.439 1.00 16.66 N ATOM 474 CA TRP A 32 -0.691 0.931 3.743 1.00 16.66 C ATOM 475 C TRP A 32 -1.553 1.719 2.764 1.00 16.66 C ATOM 476 O TRP A 32 -2.062 2.788 3.090 1.00 16.66 O ATOM 477 CB TRP A 32 -1.592 0.259 4.789 1.00 16.66 C ATOM 478 CG TRP A 32 -1.060 0.648 6.082 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.534 1.585 6.903 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.112 0.137 6.655 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.681 1.686 7.985 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.362 0.792 7.861 1.00 16.66 C ATOM 483 CE3 TRP A 32 0.970 -0.844 6.216 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.468 0.474 8.611 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.077 -1.177 6.951 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.332 -0.516 8.148 1.00 16.66 C ATOM 0 H TRP A 32 -0.138 2.612 4.888 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.137 0.187 3.171 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.627 0.583 4.679 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.583 -0.825 4.673 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.431 2.166 6.749 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.805 2.331 8.766 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.770 -1.355 5.286 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.664 0.983 9.543 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.748 -1.948 6.603 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.209 -0.773 8.724 1.00 16.66 H new ATOM 497 N TYR A 33 -1.737 1.171 1.572 1.00 16.66 N ATOM 498 CA TYR A 33 -2.575 1.821 0.561 1.00 16.66 C ATOM 499 C TYR A 33 -3.506 0.809 -0.099 1.00 16.66 C ATOM 500 O TYR A 33 -3.107 -0.335 -0.328 1.00 16.66 O ATOM 501 CB TYR A 33 -1.688 2.430 -0.533 1.00 16.66 C ATOM 502 CG TYR A 33 -0.299 2.623 0.002 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.622 1.585 -0.111 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.069 3.826 0.614 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.909 1.741 0.390 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.359 3.986 1.111 1.00 16.66 C ATOM 507 CZ TYR A 33 2.282 2.949 1.005 1.00 50.00 C ATOM 508 OH TYR A 33 3.548 3.113 1.522 1.00 50.00 O ATOM 0 H TYR A 33 -1.324 0.286 1.278 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.162 2.594 1.057 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.666 1.776 -1.405 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.099 3.385 -0.861 1.00 16.66 H new ATOM 0 HD1 TYR A 33 0.336 0.659 -0.588 1.00 16.66 H new ATOM 0 HD2 TYR A 33 -0.647 4.630 0.701 1.00 16.66 H new ATOM 0 HE1 TYR A 33 2.622 0.934 0.307 1.00 16.66 H new ATOM 0 HE2 TYR A 33 1.645 4.916 1.580 1.00 16.66 H new ATOM 0 HH TYR A 33 3.567 2.793 2.448 1.00 50.00 H new ATOM 518 N HIS A 34 -4.730 1.224 -0.452 1.00 16.66 N ATOM 519 CA HIS A 34 -5.611 0.325 -1.144 1.00 16.66 C ATOM 520 C HIS A 34 -4.846 -0.189 -2.355 1.00 16.66 C ATOM 521 O HIS A 34 -4.073 0.557 -2.970 1.00 16.66 O ATOM 522 CB HIS A 34 -6.883 1.049 -1.609 1.00 16.66 C ATOM 523 CG HIS A 34 -7.171 2.246 -0.726 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.755 3.538 -1.044 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.904 2.372 0.429 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.262 4.363 -0.103 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.963 3.703 0.813 1.00 16.66 N ATOM 0 H HIS A 34 -5.109 2.153 -0.268 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.919 -0.487 -0.485 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.765 1.373 -2.643 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.728 0.361 -1.585 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.176 3.809 -1.839 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.367 1.554 0.960 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.115 5.433 -0.096 1.00 16.66 H new ATOM 536 N GLY A 35 -5.021 -1.449 -2.688 1.00 16.66 N ATOM 537 CA GLY A 35 -4.292 -2.005 -3.811 1.00 16.66 C ATOM 538 C GLY A 35 -4.255 -1.043 -4.982 1.00 16.66 C ATOM 539 O GLY A 35 -3.183 -0.679 -5.463 1.00 16.66 O ATOM 0 H GLY A 35 -5.647 -2.097 -2.211 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.274 -2.244 -3.503 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.758 -2.940 -4.122 1.00 16.66 H new ATOM 543 N ARG A 36 -5.422 -0.628 -5.436 1.00 16.66 N ATOM 544 CA ARG A 36 -5.490 0.299 -6.548 1.00 16.66 C ATOM 545 C ARG A 36 -5.044 1.674 -6.109 1.00 16.66 C ATOM 546 O ARG A 36 -4.698 2.516 -6.939 1.00 16.66 O ATOM 547 CB ARG A 36 -6.906 0.353 -7.131 1.00 16.66 C ATOM 548 CG ARG A 36 -7.915 0.704 -6.027 1.00 16.66 C ATOM 549 CD ARG A 36 -7.910 2.215 -5.753 1.00 50.00 C ATOM 550 NE ARG A 36 -9.274 2.693 -5.560 1.00 50.00 N ATOM 551 CZ ARG A 36 -9.573 3.983 -5.674 1.00 50.00 C ATOM 552 NH1 ARG A 36 -8.639 4.847 -5.961 1.00 50.00 N ATOM 553 NH2 ARG A 36 -10.802 4.385 -5.500 1.00 50.00 N ATOM 0 H ARG A 36 -6.325 -0.914 -5.058 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.818 -0.054 -7.330 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -6.952 1.096 -7.927 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.162 -0.608 -7.577 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -8.914 0.386 -6.325 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.667 0.162 -5.114 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.312 2.430 -4.867 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.446 2.742 -6.587 1.00 50.00 H new ATOM 0 HE ARG A 36 -10.012 2.026 -5.334 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.678 4.533 -6.098 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.869 5.837 -6.048 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.533 3.709 -5.277 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -11.032 5.375 -5.587 1.00 50.00 H new ATOM 567 N CYS A 37 -5.045 1.910 -4.806 1.00 16.66 N ATOM 568 CA CYS A 37 -4.626 3.203 -4.313 1.00 16.66 C ATOM 569 C CYS A 37 -3.290 3.553 -4.945 1.00 16.66 C ATOM 570 O CYS A 37 -2.971 4.724 -5.156 1.00 16.66 O ATOM 571 CB CYS A 37 -4.490 3.189 -2.790 1.00 16.66 C ATOM 572 SG CYS A 37 -4.820 4.861 -2.112 1.00 16.66 S ATOM 0 H CYS A 37 -5.324 1.239 -4.090 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.377 3.948 -4.577 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.188 2.470 -2.361 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.487 2.866 -2.510 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.782 4.794 -1.240 1.00 16.66 H new ATOM 577 N VAL A 38 -2.516 2.514 -5.248 1.00 16.66 N ATOM 578 CA VAL A 38 -1.207 2.697 -5.864 1.00 16.66 C ATOM 579 C VAL A 38 -1.137 2.004 -7.223 1.00 16.66 C ATOM 580 O VAL A 38 -0.058 1.833 -7.789 1.00 16.66 O ATOM 581 CB VAL A 38 -0.119 2.173 -4.922 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.372 2.743 -3.534 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.159 0.648 -4.837 1.00 16.66 C ATOM 0 H VAL A 38 -2.772 1.541 -5.078 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.044 3.761 -6.034 1.00 16.66 H new ATOM 0 HB VAL A 38 0.856 2.477 -5.303 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.393 2.381 -2.847 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.337 3.832 -3.576 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.354 2.425 -3.183 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.623 0.301 -4.162 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.131 0.330 -4.460 1.00 16.66 H new ATOM 0 HG23 VAL A 38 0.002 0.224 -5.828 1.00 16.66 H new ATOM 593 N GLY A 39 -2.302 1.630 -7.755 1.00 16.66 N ATOM 594 CA GLY A 39 -2.361 0.982 -9.064 1.00 16.66 C ATOM 595 C GLY A 39 -1.809 -0.428 -9.018 1.00 16.66 C ATOM 596 O GLY A 39 -1.008 -0.821 -9.868 1.00 16.66 O ATOM 0 H GLY A 39 -3.207 1.763 -7.305 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.394 0.957 -9.411 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.796 1.570 -9.787 1.00 16.66 H new ATOM 600 N ILE A 40 -2.224 -1.180 -8.014 1.00 16.66 N ATOM 601 CA ILE A 40 -1.749 -2.544 -7.849 1.00 16.66 C ATOM 602 C ILE A 40 -2.898 -3.544 -8.006 1.00 16.66 C ATOM 603 O ILE A 40 -4.068 -3.174 -7.916 1.00 16.66 O ATOM 604 CB ILE A 40 -1.102 -2.665 -6.462 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.308 -3.266 -6.602 1.00 16.66 C ATOM 606 CG2 ILE A 40 -1.973 -3.532 -5.548 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.685 -4.030 -5.335 1.00 16.66 C ATOM 0 H ILE A 40 -2.887 -0.872 -7.302 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.014 -2.775 -8.620 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.019 -1.675 -6.014 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.342 -3.935 -7.462 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.033 -2.473 -6.786 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.505 -3.611 -4.567 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.958 -3.076 -5.444 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.077 -4.527 -5.981 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.685 -4.450 -5.447 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.670 -3.351 -4.483 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.031 -4.835 -5.169 1.00 16.66 H new ATOM 619 N LEU A 41 -2.557 -4.814 -8.234 1.00 16.66 N ATOM 620 CA LEU A 41 -3.581 -5.844 -8.391 1.00 16.66 C ATOM 621 C LEU A 41 -4.358 -6.009 -7.090 1.00 16.66 C ATOM 622 O LEU A 41 -3.930 -5.549 -6.033 1.00 16.66 O ATOM 623 CB LEU A 41 -2.983 -7.189 -8.832 1.00 25.00 C ATOM 624 CG LEU A 41 -3.977 -7.932 -9.737 1.00 25.00 C ATOM 625 CD1 LEU A 41 -3.817 -7.454 -11.184 1.00 50.00 C ATOM 626 CD2 LEU A 41 -3.705 -9.438 -9.670 1.00 50.00 C ATOM 0 H LEU A 41 -1.597 -5.148 -8.313 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.260 -5.518 -9.179 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.047 -7.023 -9.365 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -2.749 -7.797 -7.958 1.00 25.00 H new ATOM 0 HG LEU A 41 -4.992 -7.727 -9.397 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -4.524 -7.984 -11.822 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -4.012 -6.383 -11.237 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.801 -7.655 -11.523 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -4.411 -9.964 -10.313 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.688 -9.639 -10.007 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.822 -9.784 -8.643 1.00 50.00 H new ATOM 638 N GLN A 42 -5.509 -6.652 -7.180 1.00 16.66 N ATOM 639 CA GLN A 42 -6.349 -6.859 -6.008 1.00 16.66 C ATOM 640 C GLN A 42 -5.827 -8.027 -5.193 1.00 16.66 C ATOM 641 O GLN A 42 -5.568 -7.904 -3.996 1.00 16.66 O ATOM 642 CB GLN A 42 -7.800 -7.107 -6.436 1.00 16.66 C ATOM 643 CG GLN A 42 -7.968 -8.559 -6.892 1.00 16.66 C ATOM 644 CD GLN A 42 -9.127 -8.672 -7.870 1.00 25.00 C ATOM 645 OE1 GLN A 42 -10.285 -8.782 -7.462 1.00 25.00 O ATOM 646 NE2 GLN A 42 -8.878 -8.645 -9.151 1.00 25.00 N ATOM 0 H GLN A 42 -5.884 -7.039 -8.046 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.320 -5.963 -5.388 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.474 -6.897 -5.606 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.071 -6.429 -7.245 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -7.049 -8.908 -7.364 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.147 -9.200 -6.029 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -7.918 -8.554 -9.482 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.644 -8.715 -9.821 1.00 25.00 H new ATOM 655 N SER A 43 -5.661 -9.155 -5.864 1.00 16.66 N ATOM 656 CA SER A 43 -5.153 -10.338 -5.218 1.00 16.66 C ATOM 657 C SER A 43 -3.730 -10.072 -4.779 1.00 16.66 C ATOM 658 O SER A 43 -3.226 -10.714 -3.859 1.00 16.66 O ATOM 659 CB SER A 43 -5.209 -11.528 -6.175 1.00 50.00 C ATOM 660 OG SER A 43 -4.814 -12.705 -5.485 1.00 50.00 O ATOM 0 H SER A 43 -5.873 -9.269 -6.855 1.00 16.66 H new ATOM 0 HA SER A 43 -5.764 -10.580 -4.348 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.219 -11.645 -6.569 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.552 -11.355 -7.028 1.00 50.00 H new ATOM 0 HG SER A 43 -4.850 -13.470 -6.096 1.00 50.00 H new ATOM 666 N GLU A 44 -3.092 -9.094 -5.432 1.00 16.66 N ATOM 667 CA GLU A 44 -1.728 -8.735 -5.085 1.00 16.66 C ATOM 668 C GLU A 44 -1.605 -8.655 -3.588 1.00 16.66 C ATOM 669 O GLU A 44 -0.517 -8.678 -3.039 1.00 16.66 O ATOM 670 CB GLU A 44 -1.289 -7.417 -5.732 1.00 16.66 C ATOM 671 CG GLU A 44 -0.236 -7.718 -6.811 1.00 16.66 C ATOM 672 CD GLU A 44 0.270 -6.430 -7.442 1.00 25.00 C ATOM 673 OE1 GLU A 44 -0.415 -5.904 -8.302 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.343 -5.990 -7.061 1.00 50.00 O ATOM 0 H GLU A 44 -3.498 -8.548 -6.192 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.065 -9.508 -5.473 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.147 -6.910 -6.174 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -0.876 -6.747 -4.979 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.598 -8.265 -6.370 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.668 -8.360 -7.579 1.00 16.66 H new ATOM 681 N ALA A 45 -2.737 -8.556 -2.938 1.00 16.66 N ATOM 682 CA ALA A 45 -2.762 -8.485 -1.501 1.00 16.66 C ATOM 683 C ALA A 45 -2.371 -9.839 -0.889 1.00 16.66 C ATOM 684 O ALA A 45 -1.587 -9.890 0.059 1.00 16.66 O ATOM 685 CB ALA A 45 -4.172 -8.085 -1.064 1.00 25.00 C ATOM 0 H ALA A 45 -3.654 -8.523 -3.383 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.042 -7.744 -1.153 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.213 -8.025 0.024 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.423 -7.114 -1.490 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.886 -8.830 -1.413 1.00 25.00 H new ATOM 691 N GLU A 46 -2.932 -10.933 -1.421 1.00 16.66 N ATOM 692 CA GLU A 46 -2.634 -12.271 -0.889 1.00 16.66 C ATOM 693 C GLU A 46 -1.415 -12.921 -1.540 1.00 16.66 C ATOM 694 O GLU A 46 -0.486 -13.350 -0.854 1.00 16.66 O ATOM 695 CB GLU A 46 -3.850 -13.181 -1.062 1.00 25.00 C ATOM 696 CG GLU A 46 -5.021 -12.632 -0.245 1.00 25.00 C ATOM 697 CD GLU A 46 -6.220 -13.568 -0.354 1.00 25.00 C ATOM 698 OE1 GLU A 46 -6.154 -14.491 -1.149 1.00 50.00 O ATOM 699 OE2 GLU A 46 -7.185 -13.348 0.359 1.00 50.00 O ATOM 0 H GLU A 46 -3.584 -10.921 -2.206 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.400 -12.141 0.168 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.125 -13.242 -2.115 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -3.609 -14.193 -0.737 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -4.727 -12.525 0.799 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -5.291 -11.639 -0.604 1.00 25.00 H new ATOM 706 N LEU A 47 -1.425 -12.984 -2.856 1.00 16.66 N ATOM 707 CA LEU A 47 -0.326 -13.575 -3.617 1.00 16.66 C ATOM 708 C LEU A 47 0.943 -12.818 -3.382 1.00 16.66 C ATOM 709 O LEU A 47 1.924 -12.978 -4.109 1.00 16.66 O ATOM 710 CB LEU A 47 -0.671 -13.485 -5.092 1.00 16.66 C ATOM 711 CG LEU A 47 -0.954 -12.004 -5.397 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.356 -11.247 -5.666 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.901 -11.882 -6.591 1.00 16.66 C ATOM 0 H LEU A 47 -2.188 -12.631 -3.433 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.186 -14.609 -3.303 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.152 -13.855 -5.704 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.541 -14.100 -5.323 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.433 -11.556 -4.527 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.135 -10.201 -5.880 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.999 -11.310 -4.788 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.865 -11.692 -6.521 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.093 -10.829 -6.797 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.445 -12.345 -7.466 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.841 -12.385 -6.363 1.00 16.66 H new ATOM 725 N ILE A 48 0.903 -11.959 -2.400 1.00 16.66 N ATOM 726 CA ILE A 48 2.030 -11.129 -2.116 1.00 16.66 C ATOM 727 C ILE A 48 2.648 -11.447 -0.755 1.00 16.66 C ATOM 728 O ILE A 48 1.946 -11.660 0.234 1.00 16.66 O ATOM 729 CB ILE A 48 1.527 -9.694 -2.228 1.00 25.00 C ATOM 730 CG1 ILE A 48 2.427 -8.898 -3.157 1.00 25.00 C ATOM 731 CG2 ILE A 48 1.454 -9.029 -0.868 1.00 25.00 C ATOM 732 CD1 ILE A 48 3.866 -9.127 -2.755 1.00 25.00 C ATOM 0 H ILE A 48 0.100 -11.819 -1.786 1.00 16.66 H new ATOM 0 HA ILE A 48 2.844 -11.302 -2.820 1.00 16.66 H new ATOM 0 HB ILE A 48 0.519 -9.719 -2.642 1.00 25.00 H new ATOM 0 HG12 ILE A 48 2.270 -9.207 -4.191 1.00 25.00 H new ATOM 0 HG13 ILE A 48 2.184 -7.837 -3.101 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.092 -8.007 -0.982 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.772 -9.587 -0.227 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.446 -9.014 -0.416 1.00 25.00 H new ATOM 0 HD11 ILE A 48 4.523 -8.560 -3.415 1.00 25.00 H new ATOM 0 HD12 ILE A 48 4.013 -8.798 -1.726 1.00 25.00 H new ATOM 0 HD13 ILE A 48 4.101 -10.188 -2.833 1.00 25.00 H new ATOM 744 N ASP A 49 3.978 -11.503 -0.738 1.00 25.00 N ATOM 745 CA ASP A 49 4.728 -11.823 0.473 1.00 25.00 C ATOM 746 C ASP A 49 5.138 -10.566 1.235 1.00 25.00 C ATOM 747 O ASP A 49 4.574 -10.258 2.285 1.00 25.00 O ATOM 748 CB ASP A 49 5.977 -12.608 0.088 1.00 25.00 C ATOM 749 CG ASP A 49 6.713 -13.074 1.340 1.00 25.00 C ATOM 750 OD1 ASP A 49 6.336 -14.103 1.874 1.00 50.00 O ATOM 751 OD2 ASP A 49 7.640 -12.393 1.746 1.00 50.00 O ATOM 0 H ASP A 49 4.562 -11.329 -1.556 1.00 25.00 H new ATOM 0 HA ASP A 49 4.085 -12.414 1.125 1.00 25.00 H new ATOM 0 HB2 ASP A 49 5.701 -13.468 -0.522 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.634 -11.985 -0.518 1.00 25.00 H new ATOM 756 N GLU A 50 6.127 -9.842 0.705 1.00 16.66 N ATOM 757 CA GLU A 50 6.605 -8.630 1.345 1.00 16.66 C ATOM 758 C GLU A 50 6.545 -7.487 0.354 1.00 16.66 C ATOM 759 O GLU A 50 7.570 -7.015 -0.139 1.00 16.66 O ATOM 760 CB GLU A 50 8.043 -8.822 1.839 1.00 50.00 C ATOM 761 CG GLU A 50 8.885 -9.485 0.744 1.00 50.00 C ATOM 762 CD GLU A 50 10.273 -9.813 1.284 1.00 50.00 C ATOM 763 OE1 GLU A 50 10.349 -10.470 2.309 1.00 50.00 O ATOM 764 OE2 GLU A 50 11.240 -9.403 0.663 1.00 50.00 O ATOM 0 H GLU A 50 6.606 -10.079 -0.163 1.00 16.66 H new ATOM 0 HA GLU A 50 5.973 -8.402 2.203 1.00 16.66 H new ATOM 0 HB2 GLU A 50 8.476 -7.859 2.110 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.049 -9.438 2.738 1.00 50.00 H new ATOM 0 HG2 GLU A 50 8.395 -10.395 0.398 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.967 -8.820 -0.116 1.00 50.00 H new ATOM 771 N TYR A 51 5.334 -7.048 0.062 1.00 16.66 N ATOM 772 CA TYR A 51 5.148 -5.962 -0.877 1.00 16.66 C ATOM 773 C TYR A 51 5.724 -4.692 -0.306 1.00 16.66 C ATOM 774 O TYR A 51 5.647 -4.449 0.898 1.00 16.66 O ATOM 775 CB TYR A 51 3.656 -5.754 -1.158 1.00 16.66 C ATOM 776 CG TYR A 51 3.381 -4.292 -1.462 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.350 -3.352 -0.420 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.152 -3.879 -2.780 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.084 -2.007 -0.695 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.889 -2.530 -3.053 1.00 16.66 C ATOM 781 CZ TYR A 51 2.853 -1.597 -2.013 1.00 16.66 C ATOM 782 OH TYR A 51 2.575 -0.277 -2.286 1.00 16.66 O ATOM 0 H TYR A 51 4.473 -7.424 0.459 1.00 16.66 H new ATOM 0 HA TYR A 51 5.658 -6.214 -1.807 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.347 -6.373 -2.000 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.068 -6.071 -0.297 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.532 -3.668 0.596 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.178 -4.599 -3.585 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.057 -1.286 0.108 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.714 -2.210 -4.070 1.00 16.66 H new ATOM 0 HH TYR A 51 2.264 0.167 -1.470 1.00 16.66 H new ATOM 792 N VAL A 52 6.272 -3.871 -1.179 1.00 16.66 N ATOM 793 CA VAL A 52 6.822 -2.608 -0.754 1.00 16.66 C ATOM 794 C VAL A 52 5.985 -1.487 -1.317 1.00 16.66 C ATOM 795 O VAL A 52 5.269 -1.664 -2.300 1.00 16.66 O ATOM 796 CB VAL A 52 8.271 -2.458 -1.171 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.844 -1.242 -0.420 1.00 50.00 C ATOM 798 CG2 VAL A 52 9.029 -3.757 -0.811 1.00 50.00 C ATOM 0 H VAL A 52 6.346 -4.057 -2.179 1.00 16.66 H new ATOM 0 HA VAL A 52 6.799 -2.569 0.335 1.00 16.66 H new ATOM 0 HB VAL A 52 8.372 -2.297 -2.244 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.889 -1.103 -0.696 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.277 -0.350 -0.686 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.772 -1.411 0.654 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.074 -3.662 -1.106 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.970 -3.927 0.264 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.578 -4.599 -1.337 1.00 50.00 H new ATOM 808 N CYS A 53 6.058 -0.345 -0.671 1.00 16.66 N ATOM 809 CA CYS A 53 5.302 0.781 -1.054 1.00 16.66 C ATOM 810 C CYS A 53 6.021 1.563 -2.094 1.00 16.66 C ATOM 811 O CYS A 53 7.245 1.515 -2.206 1.00 16.66 O ATOM 812 CB CYS A 53 5.053 1.655 0.155 1.00 16.66 C ATOM 813 SG CYS A 53 6.624 1.950 1.105 1.00 16.66 S ATOM 0 H CYS A 53 6.656 -0.191 0.141 1.00 16.66 H new ATOM 0 HA CYS A 53 4.352 0.442 -1.467 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.632 2.609 -0.163 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.316 1.182 0.804 1.00 16.66 H new ATOM 0 HG CYS A 53 6.343 2.142 2.360 1.00 16.66 H new ATOM 818 N PRO A 54 5.283 2.285 -2.843 1.00 16.66 N ATOM 819 CA PRO A 54 5.839 3.122 -3.911 1.00 16.66 C ATOM 820 C PRO A 54 6.656 4.269 -3.338 1.00 16.66 C ATOM 821 O PRO A 54 7.655 4.691 -3.920 1.00 16.66 O ATOM 822 CB PRO A 54 4.589 3.593 -4.614 1.00 16.66 C ATOM 823 CG PRO A 54 3.547 3.642 -3.568 1.00 16.66 C ATOM 824 CD PRO A 54 3.811 2.403 -2.757 1.00 16.66 C ATOM 0 HA PRO A 54 6.534 2.608 -4.575 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.738 4.573 -5.066 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.309 2.911 -5.417 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.628 4.544 -2.962 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.545 3.635 -3.998 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.470 2.509 -1.727 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.307 1.530 -3.171 1.00 16.66 H new ATOM 832 N GLN A 55 6.237 4.743 -2.173 1.00 16.66 N ATOM 833 CA GLN A 55 6.949 5.812 -1.498 1.00 16.66 C ATOM 834 C GLN A 55 8.285 5.283 -1.003 1.00 16.66 C ATOM 835 O GLN A 55 9.277 6.009 -0.947 1.00 16.66 O ATOM 836 CB GLN A 55 6.129 6.331 -0.313 1.00 16.66 C ATOM 837 CG GLN A 55 4.789 6.875 -0.813 1.00 16.66 C ATOM 838 CD GLN A 55 5.017 8.053 -1.755 1.00 50.00 C ATOM 839 OE1 GLN A 55 5.759 8.978 -1.425 1.00 50.00 O ATOM 840 NE2 GLN A 55 4.421 8.075 -2.916 1.00 50.00 N ATOM 0 H GLN A 55 5.411 4.404 -1.680 1.00 16.66 H new ATOM 0 HA GLN A 55 7.111 6.633 -2.196 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.962 5.528 0.405 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.679 7.115 0.207 1.00 16.66 H new ATOM 0 HG2 GLN A 55 4.239 6.088 -1.329 1.00 16.66 H new ATOM 0 HG3 GLN A 55 4.177 7.189 0.033 1.00 16.66 H new ATOM 0 HE21 GLN A 55 3.806 7.308 -3.188 1.00 50.00 H new ATOM 0 HE22 GLN A 55 4.570 8.859 -3.551 1.00 50.00 H new ATOM 849 N CYS A 56 8.293 4.002 -0.638 1.00 16.66 N ATOM 850 CA CYS A 56 9.503 3.369 -0.138 1.00 16.66 C ATOM 851 C CYS A 56 10.444 2.984 -1.280 1.00 16.66 C ATOM 852 O CYS A 56 11.644 2.817 -1.064 1.00 16.66 O ATOM 853 CB CYS A 56 9.165 2.118 0.680 1.00 16.66 C ATOM 854 SG CYS A 56 7.369 2.063 1.098 1.00 16.66 S ATOM 0 H CYS A 56 7.479 3.389 -0.680 1.00 16.66 H new ATOM 0 HA CYS A 56 10.005 4.095 0.501 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.438 1.226 0.116 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.755 2.108 1.596 1.00 16.66 H new ATOM 0 HG CYS A 56 7.226 1.831 2.369 1.00 16.66 H new