USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, 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 11 CYS SG : rot -140:sc= -36.6! USER MOD Set 1.2: A 13 CYS SG : rot -65:sc= -36.9! USER MOD Set 1.3: A 15 THR OG1 : rot 171:sc= -0.693 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -19.5! C(o=-1.4e+02!,f=-2e+02!) USER MOD Set 1.5: A 37 CYS SG : rot 52:sc= -44.1! USER MOD Set 2.1: A 29 CYS SG : rot -47:sc= -54.9! USER MOD Set 2.2: A 33 TYR OH : rot 166:sc= -5.31! USER MOD Set 2.3: A 53 CYS SG : rot -54:sc= -52.7! USER MOD Set 2.4: A 56 CYS SG : rot 20:sc= -46! 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 17 TYR OH : rot 159:sc= -0.229 USER MOD Single : A 20 SER OG : rot 180:sc= -0.76 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0787 USER MOD Single : A 30 GLN : amide:sc= -8.02! C(o=-8!,f=-13!) USER MOD Single : A 31 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.21) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.207 F(o=-1.5!,f=-0.21) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -26:sc= -1.27 USER MOD Single : A 55 GLN :FLIP amide:sc= -0.69 F(o=-1.3!,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.100 10.183 6.363 1.00 16.66 N ATOM 110 CA LEU A 9 -3.735 9.079 5.662 1.00 16.66 C ATOM 111 C LEU A 9 -2.664 8.129 5.136 1.00 16.66 C ATOM 112 O LEU A 9 -1.506 8.519 4.992 1.00 16.66 O ATOM 113 CB LEU A 9 -4.563 9.625 4.497 1.00 25.00 C ATOM 114 CG LEU A 9 -5.174 10.982 4.888 1.00 25.00 C ATOM 115 CD1 LEU A 9 -4.292 12.122 4.363 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.575 11.106 4.284 1.00 50.00 C ATOM 0 HA LEU A 9 -4.390 8.539 6.346 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.935 9.739 3.613 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.353 8.920 4.238 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.236 11.045 5.974 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -4.730 13.080 4.643 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.295 12.039 4.795 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -4.223 12.058 3.277 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -7.007 12.067 4.561 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.510 11.037 3.198 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -7.207 10.302 4.662 1.00 50.00 H new ATOM 128 N TYR A 10 -3.037 6.882 4.859 1.00 25.00 N ATOM 129 CA TYR A 10 -2.072 5.915 4.367 1.00 25.00 C ATOM 130 C TYR A 10 -2.103 5.893 2.844 1.00 25.00 C ATOM 131 O TYR A 10 -1.195 6.397 2.181 1.00 25.00 O ATOM 132 CB TYR A 10 -2.442 4.559 4.950 1.00 25.00 C ATOM 133 CG TYR A 10 -2.863 4.773 6.384 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.155 5.230 6.671 1.00 25.00 C ATOM 135 CD2 TYR A 10 -1.958 4.544 7.425 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.543 5.451 7.998 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.342 4.769 8.752 1.00 25.00 C ATOM 138 CZ TYR A 10 -3.635 5.222 9.039 1.00 25.00 C ATOM 139 OH TYR A 10 -4.014 5.444 10.348 1.00 25.00 O ATOM 0 H TYR A 10 -3.987 6.525 4.966 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.058 6.177 4.670 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.251 4.105 4.378 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.594 3.877 4.899 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.853 5.412 5.868 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -0.961 4.193 7.205 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.542 5.798 8.218 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -1.641 4.593 9.554 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.266 5.235 10.945 1.00 25.00 H new ATOM 149 N CYS A 11 -3.173 5.337 2.305 1.00 16.66 N ATOM 150 CA CYS A 11 -3.366 5.271 0.867 1.00 16.66 C ATOM 151 C CYS A 11 -2.926 6.571 0.215 1.00 16.66 C ATOM 152 O CYS A 11 -3.565 7.610 0.378 1.00 16.66 O ATOM 153 CB CYS A 11 -4.851 5.009 0.579 1.00 16.66 C ATOM 154 SG CYS A 11 -5.212 5.068 -1.222 1.00 16.66 S ATOM 0 H CYS A 11 -3.929 4.920 2.848 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.763 4.463 0.454 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -5.132 4.033 0.975 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.459 5.751 1.097 1.00 16.66 H new ATOM 0 HG CYS A 11 -6.350 5.665 -1.417 1.00 16.66 H new ATOM 159 N ILE A 12 -1.833 6.498 -0.537 1.00 16.66 N ATOM 160 CA ILE A 12 -1.314 7.668 -1.228 1.00 16.66 C ATOM 161 C ILE A 12 -2.439 8.306 -2.032 1.00 16.66 C ATOM 162 O ILE A 12 -2.296 9.393 -2.593 1.00 16.66 O ATOM 163 CB ILE A 12 -0.152 7.249 -2.140 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.687 6.488 -3.360 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.798 6.328 -1.359 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.463 6.206 -4.329 1.00 50.00 C ATOM 0 H ILE A 12 -1.293 5.645 -0.682 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.938 8.398 -0.511 1.00 16.66 H new ATOM 0 HB ILE A 12 0.377 8.142 -2.473 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.149 5.552 -3.045 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.460 7.074 -3.857 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.625 6.028 -2.003 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.188 6.860 -0.491 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.256 5.442 -1.028 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.084 5.665 -5.196 1.00 50.00 H new ATOM 0 HD12 ILE A 12 0.905 7.148 -4.653 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.221 5.603 -3.829 1.00 50.00 H new ATOM 178 N CYS A 13 -3.563 7.603 -2.058 1.00 16.66 N ATOM 179 CA CYS A 13 -4.751 8.051 -2.760 1.00 16.66 C ATOM 180 C CYS A 13 -5.534 9.013 -1.869 1.00 16.66 C ATOM 181 O CYS A 13 -6.760 9.098 -1.943 1.00 16.66 O ATOM 182 CB CYS A 13 -5.622 6.839 -3.143 1.00 16.66 C ATOM 183 SG CYS A 13 -5.319 5.437 -1.990 1.00 16.66 S ATOM 0 H CYS A 13 -3.674 6.703 -1.590 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.462 8.570 -3.674 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.675 7.118 -3.117 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.399 6.532 -4.165 1.00 16.66 H new ATOM 0 HG CYS A 13 -4.094 5.022 -2.124 1.00 16.66 H new ATOM 188 N LYS A 14 -4.802 9.734 -1.022 1.00 16.66 N ATOM 189 CA LYS A 14 -5.404 10.696 -0.103 1.00 16.66 C ATOM 190 C LYS A 14 -6.671 10.140 0.543 1.00 16.66 C ATOM 191 O LYS A 14 -7.735 10.754 0.473 1.00 16.66 O ATOM 192 CB LYS A 14 -5.709 12.024 -0.818 1.00 25.00 C ATOM 193 CG LYS A 14 -6.651 11.803 -2.007 1.00 25.00 C ATOM 194 CD LYS A 14 -6.960 13.150 -2.664 1.00 25.00 C ATOM 195 CE LYS A 14 -8.102 12.982 -3.667 1.00 25.00 C ATOM 196 NZ LYS A 14 -8.190 14.197 -4.527 1.00 25.00 N ATOM 0 H LYS A 14 -3.786 9.669 -0.954 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.678 10.884 0.688 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -6.162 12.724 -0.116 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -4.780 12.477 -1.165 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -6.191 11.130 -2.730 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -7.573 11.329 -1.672 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -7.235 13.882 -1.904 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -6.073 13.532 -3.169 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -7.933 12.099 -4.283 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -9.044 12.827 -3.140 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -8.966 14.084 -5.210 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -8.371 15.031 -3.932 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -7.294 14.325 -5.040 1.00 25.00 H new ATOM 210 N THR A 15 -6.549 8.984 1.192 1.00 25.00 N ATOM 211 CA THR A 15 -7.695 8.374 1.861 1.00 25.00 C ATOM 212 C THR A 15 -7.244 7.652 3.134 1.00 25.00 C ATOM 213 O THR A 15 -6.182 7.029 3.155 1.00 25.00 O ATOM 214 CB THR A 15 -8.384 7.380 0.919 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.400 6.643 0.208 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.269 8.139 -0.073 1.00 50.00 C ATOM 0 H THR A 15 -5.679 8.457 1.269 1.00 25.00 H new ATOM 0 HA THR A 15 -8.400 9.160 2.131 1.00 25.00 H new ATOM 0 HB THR A 15 -9.001 6.697 1.503 1.00 50.00 H new ATOM 0 HG1 THR A 15 -7.830 5.912 -0.283 1.00 50.00 H new ATOM 0 HG21 THR A 15 -9.757 7.430 -0.741 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.025 8.704 0.472 1.00 50.00 H new ATOM 0 HG23 THR A 15 -8.655 8.825 -0.657 1.00 50.00 H new ATOM 224 N PRO A 16 -8.022 7.721 4.188 1.00 50.00 N ATOM 225 CA PRO A 16 -7.681 7.055 5.481 1.00 50.00 C ATOM 226 C PRO A 16 -7.832 5.541 5.386 1.00 50.00 C ATOM 227 O PRO A 16 -8.607 5.045 4.568 1.00 50.00 O ATOM 228 CB PRO A 16 -8.688 7.650 6.473 1.00 50.00 C ATOM 229 CG PRO A 16 -9.863 8.049 5.642 1.00 50.00 C ATOM 230 CD PRO A 16 -9.312 8.433 4.267 1.00 50.00 C ATOM 0 HA PRO A 16 -6.645 7.223 5.777 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -8.971 6.921 7.232 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.266 8.508 6.997 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.576 7.229 5.559 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.392 8.887 6.096 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.986 8.127 3.467 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.179 9.511 4.177 1.00 50.00 H new ATOM 238 N TYR A 17 -7.095 4.804 6.213 1.00 25.00 N ATOM 239 CA TYR A 17 -7.187 3.357 6.174 1.00 25.00 C ATOM 240 C TYR A 17 -8.611 2.928 6.421 1.00 25.00 C ATOM 241 O TYR A 17 -9.301 3.469 7.284 1.00 25.00 O ATOM 242 CB TYR A 17 -6.309 2.706 7.233 1.00 25.00 C ATOM 243 CG TYR A 17 -6.172 1.237 6.919 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.228 0.357 7.185 1.00 25.00 C ATOM 245 CD2 TYR A 17 -4.988 0.756 6.351 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.096 -1.002 6.887 1.00 25.00 C ATOM 247 CE2 TYR A 17 -4.856 -0.604 6.054 1.00 50.00 C ATOM 248 CZ TYR A 17 -5.911 -1.484 6.323 1.00 50.00 C ATOM 249 OH TYR A 17 -5.781 -2.827 6.036 1.00 50.00 O ATOM 0 H TYR A 17 -6.443 5.179 6.902 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.849 3.040 5.188 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.328 3.180 7.253 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -6.748 2.841 8.222 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.144 0.728 7.620 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.175 1.435 6.142 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.910 -1.681 7.093 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -3.941 -0.975 5.617 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.074 -2.952 5.368 1.00 50.00 H new ATOM 259 N ASP A 18 -9.035 1.945 5.664 1.00 25.00 N ATOM 260 CA ASP A 18 -10.380 1.422 5.798 1.00 25.00 C ATOM 261 C ASP A 18 -10.381 -0.090 5.631 1.00 25.00 C ATOM 262 O ASP A 18 -10.023 -0.603 4.573 1.00 25.00 O ATOM 263 CB ASP A 18 -11.275 2.064 4.746 1.00 50.00 C ATOM 264 CG ASP A 18 -11.602 3.504 5.131 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.340 3.869 6.264 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.110 4.220 4.284 1.00 50.00 O ATOM 0 H ASP A 18 -8.471 1.489 4.947 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.758 1.658 6.793 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.778 2.044 3.776 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.196 1.490 4.644 1.00 50.00 H new ATOM 271 N GLU A 19 -10.797 -0.801 6.670 1.00 25.00 N ATOM 272 CA GLU A 19 -10.842 -2.253 6.599 1.00 25.00 C ATOM 273 C GLU A 19 -11.598 -2.666 5.344 1.00 25.00 C ATOM 274 O GLU A 19 -11.405 -3.761 4.817 1.00 25.00 O ATOM 275 CB GLU A 19 -11.525 -2.825 7.839 1.00 50.00 C ATOM 276 CG GLU A 19 -10.751 -2.402 9.089 1.00 50.00 C ATOM 277 CD GLU A 19 -11.375 -3.037 10.327 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.449 -3.603 10.202 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.770 -2.947 11.384 1.00 50.00 O ATOM 0 H GLU A 19 -11.103 -0.403 7.558 1.00 25.00 H new ATOM 0 HA GLU A 19 -9.826 -2.645 6.558 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.554 -2.469 7.897 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.567 -3.912 7.775 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.708 -2.705 9.001 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.761 -1.316 9.183 1.00 50.00 H new ATOM 286 N SER A 20 -12.435 -1.757 4.856 1.00 50.00 N ATOM 287 CA SER A 20 -13.194 -2.010 3.635 1.00 50.00 C ATOM 288 C SER A 20 -12.209 -2.167 2.497 1.00 50.00 C ATOM 289 O SER A 20 -12.390 -2.976 1.587 1.00 50.00 O ATOM 290 CB SER A 20 -14.122 -0.836 3.332 1.00 50.00 C ATOM 291 OG SER A 20 -13.340 0.313 3.037 1.00 50.00 O ATOM 0 H SER A 20 -12.605 -0.846 5.282 1.00 50.00 H new ATOM 0 HA SER A 20 -13.798 -2.909 3.757 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.769 -1.077 2.489 1.00 50.00 H new ATOM 0 HB3 SER A 20 -14.771 -0.640 4.186 1.00 50.00 H new ATOM 0 HG SER A 20 -13.931 1.069 2.840 1.00 50.00 H new ATOM 297 N LYS A 21 -11.147 -1.388 2.598 1.00 16.66 N ATOM 298 CA LYS A 21 -10.074 -1.412 1.630 1.00 16.66 C ATOM 299 C LYS A 21 -9.040 -2.405 2.074 1.00 16.66 C ATOM 300 O LYS A 21 -8.916 -2.701 3.262 1.00 16.66 O ATOM 301 CB LYS A 21 -9.437 -0.031 1.531 1.00 16.66 C ATOM 302 CG LYS A 21 -9.875 0.631 0.238 1.00 16.66 C ATOM 303 CD LYS A 21 -11.316 1.142 0.372 1.00 25.00 C ATOM 304 CE LYS A 21 -11.330 2.511 1.067 1.00 50.00 C ATOM 305 NZ LYS A 21 -11.533 3.581 0.049 1.00 50.00 N ATOM 0 H LYS A 21 -11.007 -0.721 3.357 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.469 -1.695 0.654 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -9.732 0.580 2.384 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -8.351 -0.116 1.560 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.207 1.459 -0.001 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.808 -0.080 -0.585 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.775 1.222 -0.614 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.911 0.430 0.944 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -12.126 2.545 1.811 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -10.391 2.672 1.597 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -11.543 4.509 0.518 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -10.759 3.552 -0.645 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -12.440 3.430 -0.438 1.00 50.00 H new ATOM 319 N PHE A 22 -8.294 -2.916 1.124 1.00 16.66 N ATOM 320 CA PHE A 22 -7.265 -3.864 1.446 1.00 16.66 C ATOM 321 C PHE A 22 -5.923 -3.324 1.052 1.00 16.66 C ATOM 322 O PHE A 22 -5.693 -2.913 -0.085 1.00 16.66 O ATOM 323 CB PHE A 22 -7.525 -5.163 0.773 1.00 16.66 C ATOM 324 CG PHE A 22 -7.405 -4.939 -0.687 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.494 -4.451 -1.395 1.00 16.66 C ATOM 326 CD2 PHE A 22 -6.190 -5.173 -1.320 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.376 -4.191 -2.749 1.00 16.66 C ATOM 328 CE2 PHE A 22 -6.062 -4.925 -2.679 1.00 16.66 C ATOM 329 CZ PHE A 22 -7.159 -4.427 -3.403 1.00 16.66 C ATOM 0 H PHE A 22 -8.381 -2.692 0.133 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.269 -4.032 2.523 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.811 -5.917 1.105 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.519 -5.533 1.024 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.432 -4.274 -0.890 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.348 -5.547 -0.756 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.221 -3.807 -3.301 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -5.123 -5.114 -3.179 1.00 16.66 H new ATOM 0 HZ PHE A 22 -7.064 -4.227 -4.460 1.00 16.66 H new ATOM 339 N TYR A 23 -5.073 -3.271 2.036 1.00 16.66 N ATOM 340 CA TYR A 23 -3.758 -2.714 1.876 1.00 16.66 C ATOM 341 C TYR A 23 -2.653 -3.725 1.763 1.00 16.66 C ATOM 342 O TYR A 23 -2.744 -4.886 2.163 1.00 16.66 O ATOM 343 CB TYR A 23 -3.471 -1.817 3.065 1.00 16.66 C ATOM 344 CG TYR A 23 -4.627 -0.874 3.149 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.871 -1.340 3.555 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.467 0.445 2.764 1.00 50.00 C ATOM 347 CE1 TYR A 23 -6.957 -0.481 3.579 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.544 1.315 2.789 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.801 0.858 3.195 1.00 50.00 C ATOM 350 OH TYR A 23 -7.879 1.719 3.218 1.00 50.00 O ATOM 0 H TYR A 23 -5.271 -3.614 2.976 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.769 -2.173 0.930 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.374 -2.400 3.981 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.534 -1.277 2.931 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.991 -2.371 3.852 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.498 0.798 2.443 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -7.925 -0.843 3.894 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.413 2.346 2.495 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.593 2.609 2.922 1.00 50.00 H new ATOM 360 N ILE A 24 -1.587 -3.171 1.263 1.00 16.66 N ATOM 361 CA ILE A 24 -0.317 -3.841 1.091 1.00 16.66 C ATOM 362 C ILE A 24 0.680 -2.877 1.698 1.00 16.66 C ATOM 363 O ILE A 24 0.750 -1.716 1.297 1.00 16.66 O ATOM 364 CB ILE A 24 0.001 -4.136 -0.389 1.00 16.66 C ATOM 365 CG1 ILE A 24 -0.169 -2.882 -1.279 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.903 -5.263 -0.906 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.371 -2.032 -0.861 1.00 16.66 C ATOM 0 H ILE A 24 -1.571 -2.201 0.949 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.303 -4.822 1.566 1.00 16.66 H new ATOM 0 HB ILE A 24 1.045 -4.444 -0.444 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.736 -2.277 -1.228 1.00 16.66 H new ATOM 0 HG13 ILE A 24 -0.288 -3.190 -2.318 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.671 -5.464 -1.952 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.734 -6.164 -0.317 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.947 -4.962 -0.817 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.448 -1.164 -1.516 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.281 -2.626 -0.938 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.241 -1.700 0.169 1.00 16.66 H new ATOM 379 N GLY A 25 1.354 -3.306 2.744 1.00 16.66 N ATOM 380 CA GLY A 25 2.217 -2.396 3.468 1.00 16.66 C ATOM 381 C GLY A 25 3.638 -2.239 2.951 1.00 16.66 C ATOM 382 O GLY A 25 4.352 -3.205 2.684 1.00 16.66 O ATOM 0 H GLY A 25 1.324 -4.259 3.107 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.747 -1.413 3.472 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.268 -2.729 4.505 1.00 16.66 H new ATOM 386 N CYS A 26 4.037 -0.971 2.908 1.00 16.66 N ATOM 387 CA CYS A 26 5.369 -0.559 2.538 1.00 16.66 C ATOM 388 C CYS A 26 6.368 -1.424 3.290 1.00 16.66 C ATOM 389 O CYS A 26 6.400 -1.408 4.521 1.00 16.66 O ATOM 390 CB CYS A 26 5.523 0.904 3.000 1.00 16.66 C ATOM 391 SG CYS A 26 6.564 1.892 1.842 1.00 16.66 S ATOM 0 H CYS A 26 3.422 -0.190 3.137 1.00 16.66 H new ATOM 0 HA CYS A 26 5.539 -0.655 1.466 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.538 1.363 3.083 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.969 0.925 3.995 1.00 16.66 H new ATOM 396 N ASP A 27 7.174 -2.185 2.571 1.00 16.66 N ATOM 397 CA ASP A 27 8.138 -3.039 3.237 1.00 16.66 C ATOM 398 C ASP A 27 8.949 -2.224 4.229 1.00 16.66 C ATOM 399 O ASP A 27 9.134 -2.637 5.374 1.00 16.66 O ATOM 400 CB ASP A 27 9.072 -3.686 2.216 1.00 25.00 C ATOM 401 CG ASP A 27 9.977 -4.700 2.905 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.530 -5.815 3.118 1.00 25.00 O ATOM 403 OD2 ASP A 27 11.104 -4.347 3.212 1.00 25.00 O ATOM 0 H ASP A 27 7.182 -2.229 1.552 1.00 16.66 H new ATOM 0 HA ASP A 27 7.600 -3.825 3.768 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.488 -4.177 1.437 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.675 -2.921 1.727 1.00 25.00 H new ATOM 408 N ARG A 28 9.425 -1.058 3.793 1.00 16.66 N ATOM 409 CA ARG A 28 10.206 -0.200 4.674 1.00 16.66 C ATOM 410 C ARG A 28 9.547 1.151 4.937 1.00 16.66 C ATOM 411 O ARG A 28 10.065 1.921 5.746 1.00 16.66 O ATOM 412 CB ARG A 28 11.614 0.019 4.119 1.00 16.66 C ATOM 413 CG ARG A 28 11.554 0.661 2.733 1.00 16.66 C ATOM 414 CD ARG A 28 11.383 -0.412 1.654 1.00 50.00 C ATOM 415 NE ARG A 28 11.824 0.104 0.360 1.00 50.00 N ATOM 416 CZ ARG A 28 12.375 -0.693 -0.553 1.00 50.00 C ATOM 417 NH1 ARG A 28 12.513 -1.969 -0.312 1.00 50.00 N ATOM 418 NH2 ARG A 28 12.774 -0.201 -1.695 1.00 50.00 N ATOM 0 H ARG A 28 9.285 -0.693 2.851 1.00 16.66 H new ATOM 0 HA ARG A 28 10.263 -0.727 5.627 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.182 0.656 4.796 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.140 -0.934 4.062 1.00 16.66 H new ATOM 0 HG2 ARG A 28 10.724 1.367 2.688 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.466 1.229 2.549 1.00 16.66 H new ATOM 0 HD2 ARG A 28 11.960 -1.299 1.917 1.00 50.00 H new ATOM 0 HD3 ARG A 28 10.338 -0.717 1.596 1.00 50.00 H new ATOM 0 HE ARG A 28 11.707 1.096 0.152 1.00 50.00 H new ATOM 0 HH11 ARG A 28 12.198 -2.357 0.577 1.00 50.00 H new ATOM 0 HH12 ARG A 28 12.935 -2.578 -1.013 1.00 50.00 H new ATOM 0 HH21 ARG A 28 12.664 0.794 -1.888 1.00 50.00 H new ATOM 0 HH22 ARG A 28 13.196 -0.812 -2.394 1.00 50.00 H new ATOM 432 N CYS A 29 8.427 1.475 4.275 1.00 16.66 N ATOM 433 CA CYS A 29 7.820 2.767 4.526 1.00 16.66 C ATOM 434 C CYS A 29 6.672 2.657 5.521 1.00 16.66 C ATOM 435 O CYS A 29 5.882 3.587 5.680 1.00 16.66 O ATOM 436 CB CYS A 29 7.352 3.420 3.229 1.00 16.66 C ATOM 437 SG CYS A 29 7.069 2.185 1.860 1.00 16.66 S ATOM 0 H CYS A 29 7.949 0.884 3.594 1.00 16.66 H new ATOM 0 HA CYS A 29 8.585 3.406 4.967 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.428 3.967 3.416 1.00 16.66 H new ATOM 0 HB3 CYS A 29 8.095 4.150 2.906 1.00 16.66 H new ATOM 0 HG CYS A 29 8.081 1.372 1.793 1.00 16.66 H new ATOM 442 N GLN A 30 6.612 1.521 6.205 1.00 16.66 N ATOM 443 CA GLN A 30 5.588 1.281 7.216 1.00 16.66 C ATOM 444 C GLN A 30 4.285 2.013 6.895 1.00 16.66 C ATOM 445 O GLN A 30 3.728 2.709 7.743 1.00 16.66 O ATOM 446 CB GLN A 30 6.107 1.730 8.586 1.00 16.66 C ATOM 447 CG GLN A 30 7.050 2.931 8.443 1.00 16.66 C ATOM 448 CD GLN A 30 8.372 2.492 7.818 1.00 16.66 C ATOM 449 OE1 GLN A 30 8.589 1.301 7.595 1.00 16.66 O ATOM 450 NE2 GLN A 30 9.274 3.389 7.525 1.00 16.66 N ATOM 0 H GLN A 30 7.264 0.747 6.077 1.00 16.66 H new ATOM 0 HA GLN A 30 5.373 0.212 7.226 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.268 1.995 9.229 1.00 16.66 H new ATOM 0 HB3 GLN A 30 6.631 0.906 9.070 1.00 16.66 H new ATOM 0 HG2 GLN A 30 6.583 3.697 7.824 1.00 16.66 H new ATOM 0 HG3 GLN A 30 7.232 3.378 9.420 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.092 4.375 7.711 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.161 3.104 7.110 1.00 16.66 H new ATOM 459 N ASN A 31 3.804 1.851 5.671 1.00 16.66 N ATOM 460 CA ASN A 31 2.568 2.498 5.255 1.00 16.66 C ATOM 461 C ASN A 31 1.652 1.491 4.569 1.00 16.66 C ATOM 462 O ASN A 31 2.097 0.416 4.183 1.00 16.66 O ATOM 463 CB ASN A 31 2.905 3.639 4.308 1.00 16.66 C ATOM 464 CG ASN A 31 3.009 4.956 5.073 1.00 16.66 C ATOM 465 OD1 ASN A 31 2.082 5.334 5.787 1.00 50.00 O ATOM 466 ND2 ASN A 31 4.090 5.680 4.962 1.00 50.00 N ATOM 0 H ASN A 31 4.248 1.280 4.952 1.00 16.66 H new ATOM 0 HA ASN A 31 2.047 2.891 6.128 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.847 3.432 3.800 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.138 3.719 3.538 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.167 6.562 5.468 1.00 50.00 H new ATOM 0 HD22 ASN A 31 4.857 5.364 4.369 1.00 50.00 H new ATOM 473 N TRP A 32 0.371 1.837 4.429 1.00 16.66 N ATOM 474 CA TRP A 32 -0.594 0.930 3.798 1.00 16.66 C ATOM 475 C TRP A 32 -1.497 1.686 2.834 1.00 16.66 C ATOM 476 O TRP A 32 -2.136 2.661 3.209 1.00 16.66 O ATOM 477 CB TRP A 32 -1.442 0.264 4.894 1.00 16.66 C ATOM 478 CG TRP A 32 -0.823 0.627 6.157 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.221 1.577 7.004 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.360 0.073 6.666 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.307 1.646 8.038 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.698 0.719 7.858 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.163 -0.937 6.183 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.832 0.363 8.549 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.297 -1.307 6.859 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.638 -0.655 8.039 1.00 16.66 C ATOM 0 H TRP A 32 -0.020 2.726 4.739 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.053 0.172 3.232 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.475 0.610 4.852 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.463 -0.818 4.767 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.106 2.188 6.900 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.367 2.292 8.825 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.897 -1.441 5.265 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 2.094 0.862 9.470 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.922 -2.101 6.477 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.536 -0.940 8.566 1.00 16.66 H new ATOM 497 N TYR A 33 -1.567 1.223 1.595 1.00 16.66 N ATOM 498 CA TYR A 33 -2.421 1.865 0.601 1.00 16.66 C ATOM 499 C TYR A 33 -3.372 0.843 0.009 1.00 16.66 C ATOM 500 O TYR A 33 -2.974 -0.296 -0.226 1.00 16.66 O ATOM 501 CB TYR A 33 -1.550 2.433 -0.519 1.00 16.66 C ATOM 502 CG TYR A 33 -0.170 2.676 0.017 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.771 1.649 -0.032 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.165 3.912 0.578 1.00 16.66 C ATOM 505 CE1 TYR A 33 2.050 1.854 0.473 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.447 4.118 1.089 1.00 16.66 C ATOM 507 CZ TYR A 33 2.391 3.092 1.038 1.00 50.00 C ATOM 508 OH TYR A 33 3.651 3.300 1.555 1.00 50.00 O ATOM 0 H TYR A 33 -1.049 0.413 1.254 1.00 16.66 H new ATOM 0 HA TYR A 33 -2.989 2.664 1.077 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.512 1.737 -1.357 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -1.978 3.362 -0.895 1.00 16.66 H new ATOM 0 HD1 TYR A 33 0.507 0.694 -0.462 1.00 16.66 H new ATOM 0 HD2 TYR A 33 -0.567 4.705 0.616 1.00 16.66 H new ATOM 0 HE1 TYR A 33 2.781 1.060 0.430 1.00 16.66 H new ATOM 0 HE2 TYR A 33 1.708 5.071 1.524 1.00 16.66 H new ATOM 0 HH TYR A 33 3.794 4.260 1.692 1.00 50.00 H new ATOM 518 N HIS A 34 -4.620 1.222 -0.260 1.00 16.66 N ATOM 519 CA HIS A 34 -5.509 0.265 -0.857 1.00 16.66 C ATOM 520 C HIS A 34 -4.835 -0.219 -2.135 1.00 16.66 C ATOM 521 O HIS A 34 -4.033 0.498 -2.751 1.00 16.66 O ATOM 522 CB HIS A 34 -6.914 0.868 -1.062 1.00 16.66 C ATOM 523 CG HIS A 34 -7.099 1.542 -2.400 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.821 2.894 -2.602 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.646 1.094 -3.576 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.221 3.201 -3.850 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.725 2.143 -4.487 1.00 16.66 N ATOM 0 H HIS A 34 -5.013 2.146 -0.079 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.684 -0.595 -0.211 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -7.657 0.077 -0.958 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.107 1.593 -0.271 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.394 3.531 -1.929 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -7.967 0.080 -3.766 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.143 4.187 -4.284 1.00 16.66 H new ATOM 536 N GLY A 35 -5.057 -1.460 -2.476 1.00 16.66 N ATOM 537 CA GLY A 35 -4.362 -2.032 -3.606 1.00 16.66 C ATOM 538 C GLY A 35 -4.236 -1.077 -4.784 1.00 16.66 C ATOM 539 O GLY A 35 -3.130 -0.743 -5.202 1.00 16.66 O ATOM 0 H GLY A 35 -5.703 -2.089 -1.999 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.366 -2.342 -3.291 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.888 -2.930 -3.930 1.00 16.66 H new ATOM 543 N ARG A 36 -5.351 -0.642 -5.322 1.00 16.66 N ATOM 544 CA ARG A 36 -5.317 0.265 -6.459 1.00 16.66 C ATOM 545 C ARG A 36 -4.789 1.604 -6.026 1.00 16.66 C ATOM 546 O ARG A 36 -4.316 2.398 -6.841 1.00 16.66 O ATOM 547 CB ARG A 36 -6.713 0.430 -7.067 1.00 16.66 C ATOM 548 CG ARG A 36 -7.589 -0.781 -6.700 1.00 16.66 C ATOM 549 CD ARG A 36 -9.007 -0.321 -6.355 1.00 50.00 C ATOM 550 NE ARG A 36 -9.844 -0.306 -7.553 1.00 50.00 N ATOM 551 CZ ARG A 36 -9.954 0.784 -8.309 1.00 50.00 C ATOM 552 NH1 ARG A 36 -9.321 1.877 -7.981 1.00 50.00 N ATOM 553 NH2 ARG A 36 -10.700 0.760 -9.380 1.00 50.00 N ATOM 0 H ARG A 36 -6.285 -0.894 -5.000 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.659 -0.158 -7.218 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.173 1.348 -6.700 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -6.639 0.522 -8.151 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.619 -1.483 -7.533 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.154 -1.310 -5.852 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -9.441 -0.987 -5.609 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -8.976 0.675 -5.913 1.00 50.00 H new ATOM 0 HE ARG A 36 -10.355 -1.149 -7.815 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -8.740 1.898 -7.143 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.407 2.710 -8.563 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.197 -0.093 -9.636 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -10.786 1.594 -9.961 1.00 50.00 H new ATOM 567 N CYS A 37 -4.862 1.849 -4.739 1.00 16.66 N ATOM 568 CA CYS A 37 -4.379 3.094 -4.211 1.00 16.66 C ATOM 569 C CYS A 37 -2.986 3.337 -4.760 1.00 16.66 C ATOM 570 O CYS A 37 -2.542 4.477 -4.892 1.00 16.66 O ATOM 571 CB CYS A 37 -4.366 3.013 -2.690 1.00 16.66 C ATOM 572 SG CYS A 37 -5.020 4.561 -1.962 1.00 16.66 S ATOM 0 H CYS A 37 -5.248 1.207 -4.047 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.023 3.923 -4.504 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -4.967 2.166 -2.360 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.349 2.839 -2.337 1.00 16.66 H new ATOM 0 HG CYS A 37 -6.175 4.836 -2.492 1.00 16.66 H new ATOM 577 N VAL A 38 -2.314 2.242 -5.103 1.00 16.66 N ATOM 578 CA VAL A 38 -0.971 2.327 -5.671 1.00 16.66 C ATOM 579 C VAL A 38 -0.892 1.616 -7.019 1.00 16.66 C ATOM 580 O VAL A 38 0.189 1.473 -7.590 1.00 16.66 O ATOM 581 CB VAL A 38 0.041 1.756 -4.686 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.127 2.499 -3.376 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.217 0.271 -4.441 1.00 16.66 C ATOM 0 H VAL A 38 -2.673 1.293 -4.999 1.00 16.66 H new ATOM 0 HA VAL A 38 -0.734 3.376 -5.849 1.00 16.66 H new ATOM 0 HB VAL A 38 1.047 1.870 -5.089 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.585 2.114 -2.646 1.00 16.66 H new ATOM 0 HG12 VAL A 38 0.055 3.562 -3.535 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.142 2.356 -3.004 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.518 -0.114 -3.734 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.218 0.138 -4.031 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.135 -0.273 -5.382 1.00 16.66 H new ATOM 593 N GLY A 39 -2.044 1.188 -7.533 1.00 16.66 N ATOM 594 CA GLY A 39 -2.083 0.514 -8.827 1.00 16.66 C ATOM 595 C GLY A 39 -1.665 -0.935 -8.692 1.00 16.66 C ATOM 596 O GLY A 39 -0.847 -1.435 -9.464 1.00 16.66 O ATOM 0 H GLY A 39 -2.951 1.294 -7.079 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.090 0.570 -9.241 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.422 1.024 -9.528 1.00 16.66 H new ATOM 600 N ILE A 40 -2.218 -1.600 -7.692 1.00 16.66 N ATOM 601 CA ILE A 40 -1.886 -2.990 -7.436 1.00 16.66 C ATOM 602 C ILE A 40 -3.029 -3.904 -7.862 1.00 16.66 C ATOM 603 O ILE A 40 -4.190 -3.496 -7.892 1.00 16.66 O ATOM 604 CB ILE A 40 -1.599 -3.161 -5.934 1.00 16.66 C ATOM 605 CG1 ILE A 40 -0.289 -3.911 -5.708 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.726 -3.941 -5.272 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.855 -3.196 -6.420 1.00 16.66 C ATOM 0 H ILE A 40 -2.898 -1.200 -7.045 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.004 -3.265 -8.015 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.522 -2.166 -5.496 1.00 16.66 H new ATOM 0 HG12 ILE A 40 -0.078 -3.977 -4.641 1.00 16.66 H new ATOM 0 HG13 ILE A 40 -0.377 -4.932 -6.079 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -2.513 -4.057 -4.209 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -3.665 -3.401 -5.398 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.808 -4.925 -5.735 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.785 -3.740 -6.252 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.648 -3.153 -7.489 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.951 -2.183 -6.028 1.00 16.66 H new ATOM 619 N LEU A 41 -2.688 -5.148 -8.163 1.00 16.66 N ATOM 620 CA LEU A 41 -3.687 -6.127 -8.555 1.00 16.66 C ATOM 621 C LEU A 41 -4.674 -6.345 -7.418 1.00 16.66 C ATOM 622 O LEU A 41 -4.443 -5.939 -6.283 1.00 16.66 O ATOM 623 CB LEU A 41 -3.037 -7.457 -8.949 1.00 25.00 C ATOM 624 CG LEU A 41 -2.904 -7.553 -10.476 1.00 25.00 C ATOM 625 CD1 LEU A 41 -1.795 -8.545 -10.834 1.00 50.00 C ATOM 626 CD2 LEU A 41 -4.227 -8.037 -11.079 1.00 50.00 C ATOM 0 H LEU A 41 -1.731 -5.501 -8.143 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.217 -5.740 -9.425 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.054 -7.541 -8.485 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.637 -8.287 -8.576 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.658 -6.569 -10.876 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.702 -8.612 -11.918 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.851 -8.204 -10.409 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.041 -9.527 -10.430 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -4.130 -8.104 -12.163 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -4.473 -9.019 -10.675 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -5.020 -7.332 -10.829 1.00 50.00 H new ATOM 638 N GLN A 42 -5.776 -6.983 -7.734 1.00 16.66 N ATOM 639 CA GLN A 42 -6.796 -7.250 -6.737 1.00 16.66 C ATOM 640 C GLN A 42 -6.288 -8.302 -5.766 1.00 16.66 C ATOM 641 O GLN A 42 -6.286 -8.103 -4.551 1.00 16.66 O ATOM 642 CB GLN A 42 -8.064 -7.735 -7.447 1.00 16.66 C ATOM 643 CG GLN A 42 -8.857 -8.706 -6.559 1.00 16.66 C ATOM 644 CD GLN A 42 -9.664 -9.652 -7.439 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.133 -10.092 -8.549 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.798 -10.001 -7.109 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.993 -7.328 -8.669 1.00 16.66 H new ATOM 0 HA GLN A 42 -7.026 -6.344 -6.176 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.689 -6.880 -7.706 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.796 -8.228 -8.381 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.177 -9.274 -5.924 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.522 -8.151 -5.897 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.206 -9.654 -6.241 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.329 -10.637 -7.703 1.00 25.00 H new ATOM 655 N SER A 43 -5.852 -9.419 -6.323 1.00 16.66 N ATOM 656 CA SER A 43 -5.332 -10.508 -5.524 1.00 16.66 C ATOM 657 C SER A 43 -3.935 -10.169 -5.032 1.00 16.66 C ATOM 658 O SER A 43 -3.410 -10.820 -4.131 1.00 16.66 O ATOM 659 CB SER A 43 -5.303 -11.796 -6.346 1.00 50.00 C ATOM 660 OG SER A 43 -6.636 -12.181 -6.661 1.00 50.00 O ATOM 0 H SER A 43 -5.849 -9.593 -7.328 1.00 16.66 H new ATOM 0 HA SER A 43 -5.983 -10.657 -4.663 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.730 -11.645 -7.261 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.806 -12.588 -5.786 1.00 50.00 H new ATOM 0 HG SER A 43 -6.622 -13.006 -7.190 1.00 50.00 H new ATOM 666 N GLU A 44 -3.337 -9.143 -5.637 1.00 16.66 N ATOM 667 CA GLU A 44 -1.991 -8.726 -5.264 1.00 16.66 C ATOM 668 C GLU A 44 -1.843 -8.724 -3.758 1.00 16.66 C ATOM 669 O GLU A 44 -0.739 -8.722 -3.239 1.00 16.66 O ATOM 670 CB GLU A 44 -1.666 -7.337 -5.831 1.00 16.66 C ATOM 671 CG GLU A 44 -0.377 -7.394 -6.672 1.00 16.66 C ATOM 672 CD GLU A 44 0.848 -7.309 -5.769 1.00 25.00 C ATOM 673 OE1 GLU A 44 0.708 -6.820 -4.660 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.908 -7.731 -6.199 1.00 50.00 O ATOM 0 H GLU A 44 -3.762 -8.591 -6.382 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.285 -9.439 -5.689 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.494 -6.984 -6.445 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.546 -6.623 -5.017 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.350 -8.320 -7.246 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.366 -6.573 -7.389 1.00 16.66 H new ATOM 681 N ALA A 45 -2.959 -8.714 -3.061 1.00 16.66 N ATOM 682 CA ALA A 45 -2.922 -8.719 -1.614 1.00 16.66 C ATOM 683 C ALA A 45 -2.482 -10.088 -1.081 1.00 16.66 C ATOM 684 O ALA A 45 -1.682 -10.164 -0.147 1.00 16.66 O ATOM 685 CB ALA A 45 -4.308 -8.367 -1.071 1.00 25.00 C ATOM 0 H ALA A 45 -3.894 -8.702 -3.467 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.197 -7.977 -1.280 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.283 -8.370 0.019 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.597 -7.377 -1.425 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.033 -9.103 -1.420 1.00 25.00 H new ATOM 691 N GLU A 46 -3.018 -11.169 -1.658 1.00 16.66 N ATOM 692 CA GLU A 46 -2.673 -12.519 -1.194 1.00 16.66 C ATOM 693 C GLU A 46 -1.433 -13.088 -1.875 1.00 16.66 C ATOM 694 O GLU A 46 -0.491 -13.523 -1.211 1.00 16.66 O ATOM 695 CB GLU A 46 -3.856 -13.463 -1.413 1.00 25.00 C ATOM 696 CG GLU A 46 -5.038 -13.006 -0.556 1.00 25.00 C ATOM 697 CD GLU A 46 -6.210 -13.966 -0.732 1.00 25.00 C ATOM 698 OE1 GLU A 46 -6.126 -14.820 -1.599 1.00 50.00 O ATOM 699 OE2 GLU A 46 -7.174 -13.832 0.003 1.00 50.00 O ATOM 0 H GLU A 46 -3.680 -11.139 -2.433 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.444 -12.435 -0.132 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.138 -13.472 -2.466 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -3.575 -14.483 -1.150 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -4.744 -12.966 0.493 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -5.337 -11.997 -0.842 1.00 25.00 H new ATOM 706 N LEU A 47 -1.440 -13.077 -3.190 1.00 16.66 N ATOM 707 CA LEU A 47 -0.318 -13.587 -3.972 1.00 16.66 C ATOM 708 C LEU A 47 0.922 -12.803 -3.687 1.00 16.66 C ATOM 709 O LEU A 47 1.929 -12.929 -4.385 1.00 16.66 O ATOM 710 CB LEU A 47 -0.661 -13.439 -5.442 1.00 16.66 C ATOM 711 CG LEU A 47 -0.998 -11.958 -5.681 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.289 -11.144 -5.891 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.929 -11.822 -6.886 1.00 16.66 C ATOM 0 H LEU A 47 -2.213 -12.719 -3.750 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.141 -14.630 -3.711 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.177 -13.749 -6.066 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.507 -14.074 -5.706 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.509 -11.564 -4.802 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.034 -10.098 -6.059 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.920 -11.226 -5.006 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.826 -11.530 -6.757 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.163 -10.770 -7.048 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.439 -12.226 -7.772 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.850 -12.373 -6.698 1.00 16.66 H new ATOM 725 N ILE A 48 0.834 -11.963 -2.692 1.00 16.66 N ATOM 726 CA ILE A 48 1.935 -11.118 -2.361 1.00 16.66 C ATOM 727 C ILE A 48 2.549 -11.475 -1.006 1.00 16.66 C ATOM 728 O ILE A 48 1.844 -11.720 -0.028 1.00 16.66 O ATOM 729 CB ILE A 48 1.402 -9.691 -2.416 1.00 25.00 C ATOM 730 CG1 ILE A 48 2.301 -8.836 -3.292 1.00 25.00 C ATOM 731 CG2 ILE A 48 1.294 -9.091 -1.027 1.00 25.00 C ATOM 732 CD1 ILE A 48 3.744 -9.071 -2.901 1.00 25.00 C ATOM 0 H ILE A 48 0.011 -11.850 -2.101 1.00 16.66 H new ATOM 0 HA ILE A 48 2.757 -11.244 -3.066 1.00 16.66 H new ATOM 0 HB ILE A 48 0.401 -9.717 -2.847 1.00 25.00 H new ATOM 0 HG12 ILE A 48 2.151 -9.086 -4.342 1.00 25.00 H new ATOM 0 HG13 ILE A 48 2.047 -7.782 -3.176 1.00 25.00 H new ATOM 0 HG21 ILE A 48 0.911 -8.073 -1.099 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.615 -9.692 -0.423 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.279 -9.076 -0.560 1.00 25.00 H new ATOM 0 HD11 ILE A 48 4.395 -8.460 -3.527 1.00 25.00 H new ATOM 0 HD12 ILE A 48 3.886 -8.799 -1.855 1.00 25.00 H new ATOM 0 HD13 ILE A 48 3.992 -10.123 -3.039 1.00 25.00 H new ATOM 744 N ASP A 49 3.881 -11.510 -0.983 1.00 25.00 N ATOM 745 CA ASP A 49 4.626 -11.844 0.224 1.00 25.00 C ATOM 746 C ASP A 49 4.969 -10.589 1.019 1.00 25.00 C ATOM 747 O ASP A 49 4.390 -10.341 2.076 1.00 25.00 O ATOM 748 CB ASP A 49 5.915 -12.567 -0.165 1.00 25.00 C ATOM 749 CG ASP A 49 6.618 -13.093 1.081 1.00 25.00 C ATOM 750 OD1 ASP A 49 6.055 -12.962 2.154 1.00 50.00 O ATOM 751 OD2 ASP A 49 7.710 -13.620 0.943 1.00 50.00 O ATOM 0 H ASP A 49 4.467 -11.309 -1.794 1.00 25.00 H new ATOM 0 HA ASP A 49 4.007 -12.488 0.848 1.00 25.00 H new ATOM 0 HB2 ASP A 49 5.688 -13.392 -0.840 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.574 -11.886 -0.704 1.00 25.00 H new ATOM 756 N GLU A 50 5.906 -9.791 0.502 1.00 16.66 N ATOM 757 CA GLU A 50 6.304 -8.566 1.169 1.00 16.66 C ATOM 758 C GLU A 50 6.275 -7.427 0.164 1.00 16.66 C ATOM 759 O GLU A 50 7.311 -7.007 -0.352 1.00 16.66 O ATOM 760 CB GLU A 50 7.714 -8.721 1.766 1.00 50.00 C ATOM 761 CG GLU A 50 7.637 -8.720 3.296 1.00 50.00 C ATOM 762 CD GLU A 50 6.870 -9.946 3.781 1.00 50.00 C ATOM 763 OE1 GLU A 50 6.828 -10.921 3.050 1.00 50.00 O ATOM 764 OE2 GLU A 50 6.335 -9.891 4.876 1.00 50.00 O ATOM 0 H GLU A 50 6.397 -9.977 -0.373 1.00 16.66 H new ATOM 0 HA GLU A 50 5.613 -8.349 1.983 1.00 16.66 H new ATOM 0 HB2 GLU A 50 8.166 -9.649 1.417 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.354 -7.907 1.425 1.00 50.00 H new ATOM 0 HG2 GLU A 50 8.642 -8.719 3.719 1.00 50.00 H new ATOM 0 HG3 GLU A 50 7.144 -7.812 3.643 1.00 50.00 H new ATOM 771 N TYR A 51 5.079 -6.933 -0.115 1.00 16.66 N ATOM 772 CA TYR A 51 4.934 -5.846 -1.061 1.00 16.66 C ATOM 773 C TYR A 51 5.582 -4.608 -0.491 1.00 16.66 C ATOM 774 O TYR A 51 5.573 -4.395 0.722 1.00 16.66 O ATOM 775 CB TYR A 51 3.448 -5.566 -1.336 1.00 16.66 C ATOM 776 CG TYR A 51 3.225 -4.080 -1.568 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.245 -3.191 -0.482 1.00 16.66 C ATOM 778 CD2 TYR A 51 2.988 -3.596 -2.861 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.032 -1.823 -0.690 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.769 -2.225 -3.067 1.00 16.66 C ATOM 781 CZ TYR A 51 2.792 -1.341 -1.983 1.00 16.66 C ATOM 782 OH TYR A 51 2.563 0.002 -2.189 1.00 16.66 O ATOM 0 H TYR A 51 4.206 -7.265 0.296 1.00 16.66 H new ATOM 0 HA TYR A 51 5.415 -6.123 -1.999 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.120 -6.130 -2.209 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.845 -5.904 -0.493 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.425 -3.563 0.516 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.974 -4.277 -3.699 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.053 -1.140 0.146 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.583 -1.852 -4.063 1.00 16.66 H new ATOM 0 HH TYR A 51 2.195 0.400 -1.373 1.00 16.66 H new ATOM 792 N VAL A 52 6.131 -3.789 -1.366 1.00 16.66 N ATOM 793 CA VAL A 52 6.763 -2.569 -0.923 1.00 16.66 C ATOM 794 C VAL A 52 5.948 -1.380 -1.363 1.00 16.66 C ATOM 795 O VAL A 52 5.147 -1.471 -2.289 1.00 16.66 O ATOM 796 CB VAL A 52 8.177 -2.444 -1.449 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.814 -1.228 -0.755 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.952 -3.747 -1.143 1.00 50.00 C ATOM 0 H VAL A 52 6.151 -3.945 -2.374 1.00 16.66 H new ATOM 0 HA VAL A 52 6.814 -2.599 0.165 1.00 16.66 H new ATOM 0 HB VAL A 52 8.197 -2.298 -2.529 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.838 -1.103 -1.108 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.238 -0.333 -0.988 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.819 -1.386 0.324 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.971 -3.661 -1.520 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.976 -3.911 -0.066 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.455 -4.588 -1.627 1.00 50.00 H new ATOM 808 N CYS A 53 6.149 -0.267 -0.686 1.00 16.66 N ATOM 809 CA CYS A 53 5.435 0.919 -0.980 1.00 16.66 C ATOM 810 C CYS A 53 6.166 1.717 -2.010 1.00 16.66 C ATOM 811 O CYS A 53 7.366 1.547 -2.217 1.00 16.66 O ATOM 812 CB CYS A 53 5.256 1.744 0.284 1.00 16.66 C ATOM 813 SG CYS A 53 6.841 1.880 1.262 1.00 16.66 S ATOM 0 H CYS A 53 6.816 -0.179 0.080 1.00 16.66 H new ATOM 0 HA CYS A 53 4.454 0.651 -1.372 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.907 2.742 0.019 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.484 1.291 0.906 1.00 16.66 H new ATOM 0 HG CYS A 53 7.308 0.690 1.499 1.00 16.66 H new ATOM 818 N PRO A 54 5.472 2.577 -2.655 1.00 16.66 N ATOM 819 CA PRO A 54 6.066 3.426 -3.693 1.00 16.66 C ATOM 820 C PRO A 54 6.821 4.589 -3.073 1.00 16.66 C ATOM 821 O PRO A 54 7.833 5.046 -3.603 1.00 16.66 O ATOM 822 CB PRO A 54 4.841 3.854 -4.457 1.00 16.66 C ATOM 823 CG PRO A 54 3.789 4.010 -3.428 1.00 16.66 C ATOM 824 CD PRO A 54 4.028 2.857 -2.475 1.00 16.66 C ATOM 0 HA PRO A 54 6.811 2.939 -4.322 1.00 16.66 H new ATOM 0 HB2 PRO A 54 5.014 4.789 -4.991 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.559 3.109 -5.201 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.869 4.971 -2.919 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.792 3.964 -3.867 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.794 3.128 -1.446 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.414 1.992 -2.725 1.00 16.66 H new ATOM 832 N GLN A 55 6.346 5.023 -1.911 1.00 16.66 N ATOM 833 CA GLN A 55 7.012 6.089 -1.184 1.00 16.66 C ATOM 834 C GLN A 55 8.336 5.543 -0.680 1.00 16.66 C ATOM 835 O GLN A 55 9.340 6.250 -0.597 1.00 16.66 O ATOM 836 CB GLN A 55 6.149 6.551 -0.008 1.00 16.66 C ATOM 837 CG GLN A 55 4.848 7.156 -0.538 1.00 16.66 C ATOM 838 CD GLN A 55 4.031 7.729 0.615 1.00 50.00 C ATOM 839 OE1 GLN A 55 4.474 7.612 1.837 1.00 50.00 O flip ATOM 840 NE2 GLN A 55 2.961 8.297 0.397 1.00 50.00 N flip ATOM 0 H GLN A 55 5.509 4.655 -1.458 1.00 16.66 H new ATOM 0 HA GLN A 55 7.175 6.948 -1.835 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.930 5.709 0.649 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.690 7.288 0.587 1.00 16.66 H new ATOM 0 HG2 GLN A 55 5.070 7.940 -1.262 1.00 16.66 H new ATOM 0 HG3 GLN A 55 4.270 6.394 -1.061 1.00 16.66 H new ATOM 0 HE21 GLN A 55 2.617 8.387 -0.559 1.00 50.00 H new ATOM 0 HE22 GLN A 55 2.418 8.678 1.172 1.00 50.00 H new ATOM 849 N CYS A 56 8.309 4.252 -0.369 1.00 16.66 N ATOM 850 CA CYS A 56 9.484 3.543 0.107 1.00 16.66 C ATOM 851 C CYS A 56 10.581 3.589 -0.949 1.00 16.66 C ATOM 852 O CYS A 56 11.754 3.798 -0.641 1.00 16.66 O ATOM 853 CB CYS A 56 9.114 2.087 0.353 1.00 16.66 C ATOM 854 SG CYS A 56 7.524 1.989 1.279 1.00 16.66 S ATOM 0 H CYS A 56 7.473 3.672 -0.440 1.00 16.66 H new ATOM 0 HA CYS A 56 9.839 4.011 1.025 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.024 1.560 -0.597 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.904 1.593 0.918 1.00 16.66 H new ATOM 0 HG CYS A 56 6.876 3.108 1.148 1.00 16.66 H new