USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=18 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 -178:sc= -57.7! USER MOD Set 1.2: A 31 ASN : amide:sc= -5.59! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 1.3: A 33 TYR OH : rot 26:sc= -5.31! USER MOD Set 1.4: A 53 CYS SG : rot 5:sc= -50.5! USER MOD Set 1.5: A 56 CYS SG : rot 171:sc= -45.1! USER MOD Set 2.1: A 11 CYS SG : rot 137:sc= -45! USER MOD Set 2.2: A 13 CYS SG : rot -73:sc= -38.5! USER MOD Set 2.3: A 15 THR OG1 : rot 180:sc= -0.305 USER MOD Set 2.4: A 23 TYR OH : rot 165:sc= -2.73! USER MOD Set 2.5: A 34 HIS : no HE2:sc= -19.4! C(o=-1.5e+02!,f=-2.1e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 123:sc= -45.1! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= -0.222 (180deg=-0.977) USER MOD Single : A 17 TYR OH : rot 157:sc= -0.12 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -155:sc= -0.0693 (180deg=-0.621) USER MOD Single : A 30 GLN : amide:sc= -0.223 K(o=-0.22,f=-1.5) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.289 F(o=-2.6!,f=-0.29) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -28:sc= -2.21 USER MOD Single : A 55 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.631 9.527 6.995 1.00 16.66 N ATOM 110 CA LEU A 9 -3.933 8.750 5.794 1.00 16.66 C ATOM 111 C LEU A 9 -2.775 7.832 5.419 1.00 16.66 C ATOM 112 O LEU A 9 -1.611 8.206 5.546 1.00 16.66 O ATOM 113 CB LEU A 9 -4.185 9.700 4.632 1.00 25.00 C ATOM 114 CG LEU A 9 -5.053 10.875 5.093 1.00 25.00 C ATOM 115 CD1 LEU A 9 -4.890 12.032 4.113 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.518 10.446 5.132 1.00 50.00 C ATOM 0 HA LEU A 9 -4.813 8.141 6.001 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.237 10.069 4.242 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -4.680 9.169 3.819 1.00 25.00 H new ATOM 0 HG LEU A 9 -4.743 11.189 6.090 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -5.506 12.872 4.436 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.845 12.339 4.083 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -5.203 11.714 3.119 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -7.134 11.283 5.460 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.832 10.133 4.136 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -6.635 9.615 5.827 1.00 50.00 H new ATOM 128 N TYR A 10 -3.098 6.637 4.934 1.00 25.00 N ATOM 129 CA TYR A 10 -2.075 5.689 4.527 1.00 25.00 C ATOM 130 C TYR A 10 -1.968 5.716 3.007 1.00 25.00 C ATOM 131 O TYR A 10 -0.979 6.184 2.442 1.00 25.00 O ATOM 132 CB TYR A 10 -2.499 4.322 5.052 1.00 25.00 C ATOM 133 CG TYR A 10 -3.052 4.542 6.439 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.356 5.030 6.598 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.251 4.309 7.559 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.858 5.278 7.881 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.751 4.563 8.841 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.055 5.047 9.002 1.00 25.00 C ATOM 139 OH TYR A 10 -4.547 5.296 10.268 1.00 25.00 O ATOM 0 H TYR A 10 -4.056 6.306 4.815 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.092 5.933 4.929 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.251 3.874 4.402 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.651 3.637 5.078 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.973 5.215 5.731 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.246 3.933 7.436 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.865 5.648 8.005 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -2.131 4.386 9.707 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.861 5.081 10.934 1.00 25.00 H new ATOM 149 N CYS A 11 -3.024 5.251 2.366 1.00 16.66 N ATOM 150 CA CYS A 11 -3.124 5.246 0.918 1.00 16.66 C ATOM 151 C CYS A 11 -2.584 6.547 0.338 1.00 16.66 C ATOM 152 O CYS A 11 -3.143 7.620 0.560 1.00 16.66 O ATOM 153 CB CYS A 11 -4.599 5.064 0.547 1.00 16.66 C ATOM 154 SG CYS A 11 -4.934 5.500 -1.204 1.00 16.66 S ATOM 0 H CYS A 11 -3.841 4.864 2.838 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.529 4.431 0.505 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.891 4.029 0.724 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.215 5.685 1.198 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.719 4.607 -1.731 1.00 16.66 H new ATOM 159 N ILE A 12 -1.492 6.435 -0.410 1.00 16.66 N ATOM 160 CA ILE A 12 -0.874 7.599 -1.030 1.00 16.66 C ATOM 161 C ILE A 12 -1.929 8.393 -1.790 1.00 16.66 C ATOM 162 O ILE A 12 -1.675 9.491 -2.284 1.00 16.66 O ATOM 163 CB ILE A 12 0.228 7.130 -1.991 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.409 6.632 -3.297 1.00 50.00 C ATOM 165 CG2 ILE A 12 1.013 5.986 -1.338 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.654 5.978 -4.185 1.00 50.00 C ATOM 0 H ILE A 12 -1.018 5.552 -0.601 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.436 8.239 -0.264 1.00 16.66 H new ATOM 0 HB ILE A 12 0.901 7.959 -2.209 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.200 5.915 -3.075 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -0.873 7.465 -3.825 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.797 5.649 -2.016 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.463 6.337 -0.409 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.338 5.157 -1.124 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.192 5.628 -5.108 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.430 6.707 -4.421 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.098 5.133 -3.659 1.00 50.00 H new ATOM 178 N CYS A 13 -3.113 7.803 -1.879 1.00 16.66 N ATOM 179 CA CYS A 13 -4.229 8.413 -2.576 1.00 16.66 C ATOM 180 C CYS A 13 -4.902 9.472 -1.698 1.00 16.66 C ATOM 181 O CYS A 13 -5.942 10.020 -2.062 1.00 16.66 O ATOM 182 CB CYS A 13 -5.237 7.325 -2.985 1.00 16.66 C ATOM 183 SG CYS A 13 -5.009 5.817 -1.951 1.00 16.66 S ATOM 0 H CYS A 13 -3.323 6.892 -1.471 1.00 16.66 H new ATOM 0 HA CYS A 13 -3.859 8.910 -3.473 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.254 7.701 -2.872 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.105 7.075 -4.038 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.921 5.204 -2.312 1.00 16.66 H new ATOM 188 N LYS A 14 -4.294 9.752 -0.545 1.00 16.66 N ATOM 189 CA LYS A 14 -4.827 10.750 0.382 1.00 16.66 C ATOM 190 C LYS A 14 -6.188 10.331 0.929 1.00 16.66 C ATOM 191 O LYS A 14 -7.153 11.094 0.868 1.00 16.66 O ATOM 192 CB LYS A 14 -4.951 12.112 -0.310 1.00 25.00 C ATOM 193 CG LYS A 14 -3.579 12.557 -0.819 1.00 25.00 C ATOM 194 CD LYS A 14 -3.638 14.028 -1.241 1.00 25.00 C ATOM 195 CE LYS A 14 -4.608 14.195 -2.416 1.00 25.00 C ATOM 196 NZ LYS A 14 -4.372 13.118 -3.417 1.00 25.00 N ATOM 0 H LYS A 14 -3.434 9.303 -0.231 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.129 10.828 1.215 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.654 12.046 -1.140 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.348 12.850 0.387 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -2.830 12.422 -0.039 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.275 11.938 -1.663 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -3.961 14.644 -0.401 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -2.644 14.374 -1.526 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -5.637 14.154 -2.059 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -4.469 15.172 -2.879 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -4.750 13.413 -4.340 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -3.351 12.940 -3.501 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -4.851 12.247 -3.110 1.00 25.00 H new ATOM 210 N THR A 15 -6.259 9.119 1.471 1.00 25.00 N ATOM 211 CA THR A 15 -7.510 8.615 2.033 1.00 25.00 C ATOM 212 C THR A 15 -7.210 7.732 3.252 1.00 25.00 C ATOM 213 O THR A 15 -6.205 7.022 3.276 1.00 25.00 O ATOM 214 CB THR A 15 -8.265 7.814 0.958 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.411 7.625 -0.161 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.517 8.576 0.508 1.00 50.00 C ATOM 0 H THR A 15 -5.473 8.472 1.533 1.00 25.00 H new ATOM 0 HA THR A 15 -8.133 9.449 2.354 1.00 25.00 H new ATOM 0 HB THR A 15 -8.564 6.852 1.374 1.00 50.00 H new ATOM 0 HG1 THR A 15 -7.884 7.114 -0.851 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.041 7.998 -0.253 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.175 8.732 1.363 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.226 9.541 0.093 1.00 50.00 H new ATOM 224 N PRO A 16 -8.050 7.769 4.261 1.00 50.00 N ATOM 225 CA PRO A 16 -7.852 6.960 5.505 1.00 50.00 C ATOM 226 C PRO A 16 -8.003 5.462 5.255 1.00 50.00 C ATOM 227 O PRO A 16 -8.669 5.046 4.308 1.00 50.00 O ATOM 228 CB PRO A 16 -8.939 7.472 6.456 1.00 50.00 C ATOM 229 CG PRO A 16 -9.997 8.043 5.572 1.00 50.00 C ATOM 230 CD PRO A 16 -9.281 8.575 4.331 1.00 50.00 C ATOM 0 HA PRO A 16 -6.845 7.075 5.906 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.335 6.665 7.072 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.544 8.227 7.135 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.729 7.282 5.302 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.539 8.841 6.080 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.890 8.453 3.435 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.058 9.638 4.423 1.00 50.00 H new ATOM 238 N TYR A 17 -7.383 4.659 6.115 1.00 25.00 N ATOM 239 CA TYR A 17 -7.463 3.214 5.979 1.00 25.00 C ATOM 240 C TYR A 17 -8.911 2.773 6.025 1.00 25.00 C ATOM 241 O TYR A 17 -9.741 3.392 6.691 1.00 25.00 O ATOM 242 CB TYR A 17 -6.708 2.527 7.110 1.00 25.00 C ATOM 243 CG TYR A 17 -6.516 1.071 6.774 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.528 0.146 7.045 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.318 0.648 6.193 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.339 -1.205 6.730 1.00 50.00 C ATOM 247 CE2 TYR A 17 -5.128 -0.700 5.884 1.00 25.00 C ATOM 248 CZ TYR A 17 -6.138 -1.628 6.152 1.00 50.00 C ATOM 249 OH TYR A 17 -5.951 -2.961 5.852 1.00 50.00 O ATOM 0 H TYR A 17 -6.826 4.983 6.905 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.016 2.936 5.024 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.741 3.007 7.260 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.262 2.626 8.044 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.453 0.472 7.496 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.538 1.365 5.983 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.121 -1.921 6.934 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -4.200 -1.026 5.438 1.00 25.00 H new ATOM 0 HH TYR A 17 -5.267 -3.047 5.155 1.00 50.00 H new ATOM 259 N ASP A 18 -9.207 1.703 5.314 1.00 25.00 N ATOM 260 CA ASP A 18 -10.565 1.181 5.275 1.00 25.00 C ATOM 261 C ASP A 18 -10.567 -0.344 5.300 1.00 25.00 C ATOM 262 O ASP A 18 -10.166 -0.991 4.335 1.00 25.00 O ATOM 263 CB ASP A 18 -11.259 1.683 4.013 1.00 50.00 C ATOM 264 CG ASP A 18 -11.648 3.150 4.169 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.563 3.653 5.277 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.027 3.749 3.177 1.00 50.00 O ATOM 0 H ASP A 18 -8.532 1.178 4.757 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.101 1.532 6.157 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.598 1.565 3.155 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.148 1.083 3.816 1.00 50.00 H new ATOM 271 N GLU A 19 -11.034 -0.911 6.406 1.00 25.00 N ATOM 272 CA GLU A 19 -11.091 -2.362 6.541 1.00 25.00 C ATOM 273 C GLU A 19 -11.912 -2.960 5.406 1.00 25.00 C ATOM 274 O GLU A 19 -11.811 -4.150 5.113 1.00 25.00 O ATOM 275 CB GLU A 19 -11.709 -2.740 7.887 1.00 50.00 C ATOM 276 CG GLU A 19 -10.813 -2.235 9.020 1.00 50.00 C ATOM 277 CD GLU A 19 -11.383 -2.664 10.367 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.490 -3.178 10.382 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.705 -2.474 11.363 1.00 50.00 O ATOM 0 H GLU A 19 -11.376 -0.394 7.216 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.077 -2.760 6.493 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.705 -2.307 7.976 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.825 -3.822 7.955 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.804 -2.630 8.900 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.737 -1.148 8.978 1.00 50.00 H new ATOM 286 N SER A 20 -12.696 -2.114 4.750 1.00 50.00 N ATOM 287 CA SER A 20 -13.501 -2.557 3.619 1.00 50.00 C ATOM 288 C SER A 20 -12.577 -2.708 2.432 1.00 50.00 C ATOM 289 O SER A 20 -12.782 -3.535 1.543 1.00 50.00 O ATOM 290 CB SER A 20 -14.594 -1.536 3.306 1.00 50.00 C ATOM 291 OG SER A 20 -15.400 -1.341 4.461 1.00 50.00 O ATOM 0 H SER A 20 -12.792 -1.125 4.979 1.00 50.00 H new ATOM 0 HA SER A 20 -13.988 -3.504 3.851 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.147 -0.591 2.997 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.207 -1.886 2.475 1.00 50.00 H new ATOM 0 HG SER A 20 -16.101 -0.685 4.264 1.00 50.00 H new ATOM 297 N LYS A 21 -11.538 -1.892 2.467 1.00 16.66 N ATOM 298 CA LYS A 21 -10.513 -1.879 1.452 1.00 16.66 C ATOM 299 C LYS A 21 -9.328 -2.666 1.958 1.00 16.66 C ATOM 300 O LYS A 21 -9.160 -2.838 3.165 1.00 16.66 O ATOM 301 CB LYS A 21 -10.126 -0.438 1.166 1.00 16.66 C ATOM 302 CG LYS A 21 -9.913 -0.272 -0.332 1.00 16.66 C ATOM 303 CD LYS A 21 -11.263 -0.256 -1.060 1.00 25.00 C ATOM 304 CE LYS A 21 -11.056 0.201 -2.505 1.00 50.00 C ATOM 305 NZ LYS A 21 -10.661 1.637 -2.521 1.00 50.00 N ATOM 0 H LYS A 21 -11.386 -1.213 3.213 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.870 -2.333 0.528 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.908 0.238 1.513 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.216 -0.178 1.707 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.374 0.655 -0.530 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.296 -1.087 -0.712 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.710 -1.250 -1.042 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.955 0.414 -0.551 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -10.285 -0.404 -2.982 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -11.973 0.059 -3.077 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -10.924 2.059 -3.434 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -11.150 2.140 -1.753 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.633 1.716 -2.386 1.00 50.00 H new ATOM 319 N PHE A 22 -8.524 -3.164 1.045 1.00 16.66 N ATOM 320 CA PHE A 22 -7.371 -3.947 1.432 1.00 16.66 C ATOM 321 C PHE A 22 -6.105 -3.198 1.129 1.00 16.66 C ATOM 322 O PHE A 22 -6.072 -2.346 0.246 1.00 16.66 O ATOM 323 CB PHE A 22 -7.371 -5.253 0.705 1.00 16.66 C ATOM 324 CG PHE A 22 -7.234 -4.946 -0.742 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.350 -4.532 -1.460 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.985 -5.020 -1.350 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.224 -4.197 -2.800 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.846 -4.676 -2.687 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.970 -4.261 -3.423 1.00 16.66 C ATOM 0 H PHE A 22 -8.645 -3.043 0.039 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.422 -4.134 2.505 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.549 -5.883 1.045 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.293 -5.801 0.897 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.313 -4.471 -0.975 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.125 -5.345 -0.783 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.092 -3.887 -3.363 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.877 -4.727 -3.161 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.867 -3.993 -4.464 1.00 16.66 H new ATOM 339 N TYR A 23 -5.077 -3.489 1.897 1.00 16.66 N ATOM 340 CA TYR A 23 -3.824 -2.792 1.734 1.00 16.66 C ATOM 341 C TYR A 23 -2.628 -3.690 1.637 1.00 16.66 C ATOM 342 O TYR A 23 -2.649 -4.883 1.942 1.00 16.66 O ATOM 343 CB TYR A 23 -3.610 -1.862 2.914 1.00 16.66 C ATOM 344 CG TYR A 23 -4.799 -0.957 2.991 1.00 16.66 C ATOM 345 CD1 TYR A 23 -6.038 -1.472 3.360 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.672 0.384 2.661 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.146 -0.639 3.404 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.774 1.224 2.700 1.00 50.00 C ATOM 349 CZ TYR A 23 -7.022 0.717 3.075 1.00 50.00 C ATOM 350 OH TYR A 23 -8.122 1.546 3.131 1.00 50.00 O ATOM 0 H TYR A 23 -5.085 -4.196 2.632 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.905 -2.255 0.789 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.501 -2.432 3.837 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.695 -1.284 2.786 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.137 -2.518 3.611 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.708 0.776 2.372 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.108 -1.037 3.693 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.669 2.267 2.441 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.829 2.481 3.110 1.00 50.00 H new ATOM 360 N ILE A 24 -1.573 -3.022 1.259 1.00 16.66 N ATOM 361 CA ILE A 24 -0.255 -3.604 1.141 1.00 16.66 C ATOM 362 C ILE A 24 0.667 -2.680 1.911 1.00 16.66 C ATOM 363 O ILE A 24 0.661 -1.469 1.686 1.00 16.66 O ATOM 364 CB ILE A 24 0.185 -3.721 -0.322 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.071 -2.367 -1.038 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.652 -4.777 -1.049 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.324 -1.752 -0.859 1.00 16.66 C ATOM 0 H ILE A 24 -1.602 -2.032 1.017 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.237 -4.619 1.537 1.00 16.66 H new ATOM 0 HB ILE A 24 1.230 -4.030 -0.338 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.824 -1.683 -0.647 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.279 -2.497 -2.100 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.327 -4.848 -2.087 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.522 -5.743 -0.561 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.704 -4.493 -1.017 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.369 -0.795 -1.378 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.074 -2.425 -1.273 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.521 -1.599 0.202 1.00 16.66 H new ATOM 379 N GLY A 25 1.386 -3.215 2.880 1.00 16.66 N ATOM 380 CA GLY A 25 2.205 -2.366 3.726 1.00 16.66 C ATOM 381 C GLY A 25 3.655 -2.199 3.291 1.00 16.66 C ATOM 382 O GLY A 25 4.436 -3.150 3.270 1.00 16.66 O ATOM 0 H GLY A 25 1.421 -4.211 3.099 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.744 -1.380 3.774 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.193 -2.773 4.737 1.00 16.66 H new ATOM 386 N CYS A 26 4.009 -0.942 3.035 1.00 16.66 N ATOM 387 CA CYS A 26 5.359 -0.560 2.699 1.00 16.66 C ATOM 388 C CYS A 26 6.285 -1.215 3.725 1.00 16.66 C ATOM 389 O CYS A 26 6.317 -0.797 4.882 1.00 16.66 O ATOM 390 CB CYS A 26 5.417 0.981 2.831 1.00 16.66 C ATOM 391 SG CYS A 26 6.408 1.787 1.496 1.00 16.66 S ATOM 0 H CYS A 26 3.354 -0.160 3.058 1.00 16.66 H new ATOM 0 HA CYS A 26 5.656 -0.867 1.696 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.403 1.379 2.813 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.844 1.241 3.799 1.00 16.66 H new ATOM 396 N ASP A 27 7.031 -2.235 3.320 1.00 16.66 N ATOM 397 CA ASP A 27 7.925 -2.902 4.255 1.00 16.66 C ATOM 398 C ASP A 27 8.987 -1.919 4.658 1.00 16.66 C ATOM 399 O ASP A 27 9.471 -1.905 5.789 1.00 16.66 O ATOM 400 CB ASP A 27 8.570 -4.132 3.616 1.00 25.00 C ATOM 401 CG ASP A 27 7.515 -5.203 3.365 1.00 25.00 C ATOM 402 OD1 ASP A 27 6.409 -5.045 3.856 1.00 25.00 O ATOM 403 OD2 ASP A 27 7.827 -6.166 2.683 1.00 25.00 O ATOM 0 H ASP A 27 7.036 -2.611 2.372 1.00 16.66 H new ATOM 0 HA ASP A 27 7.360 -3.240 5.124 1.00 16.66 H new ATOM 0 HB2 ASP A 27 9.049 -3.855 2.677 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.350 -4.524 4.269 1.00 25.00 H new ATOM 408 N ARG A 28 9.327 -1.089 3.695 1.00 16.66 N ATOM 409 CA ARG A 28 10.320 -0.066 3.886 1.00 16.66 C ATOM 410 C ARG A 28 9.674 1.247 4.317 1.00 16.66 C ATOM 411 O ARG A 28 10.228 1.967 5.148 1.00 16.66 O ATOM 412 CB ARG A 28 11.085 0.136 2.582 1.00 16.66 C ATOM 413 CG ARG A 28 11.970 1.367 2.714 1.00 16.66 C ATOM 414 CD ARG A 28 12.597 1.702 1.365 1.00 50.00 C ATOM 415 NE ARG A 28 13.579 2.770 1.519 1.00 50.00 N ATOM 416 CZ ARG A 28 14.722 2.571 2.168 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.996 1.395 2.664 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.573 3.550 2.303 1.00 50.00 N ATOM 0 H ARG A 28 8.920 -1.108 2.760 1.00 16.66 H new ATOM 0 HA ARG A 28 11.004 -0.381 4.674 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.692 -0.742 2.361 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.389 0.260 1.752 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.382 2.212 3.071 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.751 1.187 3.453 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.075 0.816 0.947 1.00 50.00 H new ATOM 0 HD3 ARG A 28 11.823 2.008 0.662 1.00 50.00 H new ATOM 0 HE ARG A 28 13.384 3.689 1.120 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.333 0.628 2.554 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.873 1.243 3.162 1.00 50.00 H new ATOM 0 HH21 ARG A 28 15.361 4.467 1.911 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.450 3.398 2.801 1.00 50.00 H new ATOM 432 N CYS A 29 8.518 1.585 3.735 1.00 16.66 N ATOM 433 CA CYS A 29 7.876 2.838 4.077 1.00 16.66 C ATOM 434 C CYS A 29 7.020 2.704 5.347 1.00 16.66 C ATOM 435 O CYS A 29 6.858 3.669 6.089 1.00 16.66 O ATOM 436 CB CYS A 29 7.038 3.353 2.895 1.00 16.66 C ATOM 437 SG CYS A 29 6.928 2.117 1.495 1.00 16.66 S ATOM 0 H CYS A 29 8.026 1.019 3.044 1.00 16.66 H new ATOM 0 HA CYS A 29 8.656 3.569 4.289 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.033 3.591 3.244 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.474 4.280 2.522 1.00 16.66 H new ATOM 0 HG CYS A 29 6.251 2.633 0.513 1.00 16.66 H new ATOM 442 N GLN A 30 6.508 1.496 5.599 1.00 16.66 N ATOM 443 CA GLN A 30 5.699 1.216 6.793 1.00 16.66 C ATOM 444 C GLN A 30 4.266 1.756 6.701 1.00 16.66 C ATOM 445 O GLN A 30 3.662 2.062 7.728 1.00 16.66 O ATOM 446 CB GLN A 30 6.402 1.796 8.035 1.00 16.66 C ATOM 447 CG GLN A 30 5.828 3.172 8.430 1.00 16.66 C ATOM 448 CD GLN A 30 6.931 4.049 9.013 1.00 16.66 C ATOM 449 OE1 GLN A 30 7.970 3.543 9.436 1.00 16.66 O ATOM 450 NE2 GLN A 30 6.767 5.341 9.054 1.00 16.66 N ATOM 0 H GLN A 30 6.640 0.690 4.988 1.00 16.66 H new ATOM 0 HA GLN A 30 5.613 0.132 6.871 1.00 16.66 H new ATOM 0 HB2 GLN A 30 6.293 1.104 8.870 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.470 1.891 7.837 1.00 16.66 H new ATOM 0 HG2 GLN A 30 5.390 3.657 7.558 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.028 3.046 9.160 1.00 16.66 H new ATOM 0 HE21 GLN A 30 5.905 5.757 8.703 1.00 16.66 H new ATOM 0 HE22 GLN A 30 7.501 5.936 9.438 1.00 16.66 H new ATOM 459 N ASN A 31 3.701 1.866 5.498 1.00 16.66 N ATOM 460 CA ASN A 31 2.339 2.367 5.382 1.00 16.66 C ATOM 461 C ASN A 31 1.508 1.486 4.458 1.00 16.66 C ATOM 462 O ASN A 31 2.046 0.632 3.760 1.00 16.66 O ATOM 463 CB ASN A 31 2.351 3.813 4.912 1.00 16.66 C ATOM 464 CG ASN A 31 3.692 4.160 4.273 1.00 16.66 C ATOM 465 OD1 ASN A 31 3.801 4.219 3.051 1.00 50.00 O ATOM 466 ND2 ASN A 31 4.723 4.400 5.037 1.00 50.00 N ATOM 0 H ASN A 31 4.152 1.622 4.616 1.00 16.66 H new ATOM 0 HA ASN A 31 1.871 2.333 6.366 1.00 16.66 H new ATOM 0 HB2 ASN A 31 1.547 3.974 4.193 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.162 4.477 5.756 1.00 16.66 H new ATOM 0 HD21 ASN A 31 5.623 4.637 4.620 1.00 50.00 H new ATOM 0 HD22 ASN A 31 4.629 4.350 6.051 1.00 50.00 H new ATOM 473 N TRP A 32 0.188 1.673 4.497 1.00 16.66 N ATOM 474 CA TRP A 32 -0.723 0.845 3.702 1.00 16.66 C ATOM 475 C TRP A 32 -1.559 1.659 2.715 1.00 16.66 C ATOM 476 O TRP A 32 -2.050 2.734 3.043 1.00 16.66 O ATOM 477 CB TRP A 32 -1.666 0.126 4.670 1.00 16.66 C ATOM 478 CG TRP A 32 -1.233 0.504 6.003 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.763 1.441 6.795 1.00 16.66 C ATOM 480 CD2 TRP A 32 -0.108 -0.012 6.660 1.00 16.66 C ATOM 481 NE1 TRP A 32 -1.000 1.522 7.942 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.047 0.628 7.889 1.00 16.66 C ATOM 483 CE3 TRP A 32 0.783 -0.987 6.278 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.088 0.298 8.721 1.00 16.66 C ATOM 485 CZ3 TRP A 32 1.827 -1.329 7.096 1.00 16.66 C ATOM 486 CH2 TRP A 32 1.987 -0.686 8.317 1.00 16.66 C ATOM 0 H TRP A 32 -0.272 2.384 5.065 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.123 0.149 3.116 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.701 0.420 4.498 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.615 -0.954 4.535 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.639 2.034 6.575 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -1.185 2.155 8.720 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.659 -1.486 5.328 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.208 0.793 9.673 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.524 -2.096 6.793 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.815 -0.951 8.958 1.00 16.66 H new ATOM 497 N TYR A 33 -1.756 1.116 1.516 1.00 16.66 N ATOM 498 CA TYR A 33 -2.590 1.788 0.507 1.00 16.66 C ATOM 499 C TYR A 33 -3.570 0.806 -0.139 1.00 16.66 C ATOM 500 O TYR A 33 -3.211 -0.345 -0.386 1.00 16.66 O ATOM 501 CB TYR A 33 -1.720 2.355 -0.618 1.00 16.66 C ATOM 502 CG TYR A 33 -0.310 2.523 -0.142 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.067 3.653 0.587 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.624 1.533 -0.438 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.381 3.790 1.023 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.936 1.667 -0.007 1.00 16.66 C ATOM 507 CZ TYR A 33 2.320 2.802 0.729 1.00 50.00 C ATOM 508 OH TYR A 33 3.614 2.945 1.175 1.00 50.00 O ATOM 0 H TYR A 33 -1.359 0.226 1.216 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.130 2.583 1.021 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.744 1.687 -1.479 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.118 3.315 -0.948 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.660 4.419 0.812 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.327 0.662 -1.003 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.674 4.662 1.589 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.661 0.901 -0.236 1.00 16.66 H new ATOM 0 HH TYR A 33 3.624 3.510 1.975 1.00 50.00 H new ATOM 518 N HIS A 34 -4.788 1.261 -0.470 1.00 16.66 N ATOM 519 CA HIS A 34 -5.704 0.389 -1.155 1.00 16.66 C ATOM 520 C HIS A 34 -4.990 -0.079 -2.417 1.00 16.66 C ATOM 521 O HIS A 34 -4.287 0.704 -3.062 1.00 16.66 O ATOM 522 CB HIS A 34 -6.992 1.127 -1.543 1.00 16.66 C ATOM 523 CG HIS A 34 -7.245 2.301 -0.619 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.787 3.592 -0.888 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.980 2.408 0.536 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.274 4.397 0.081 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.999 3.725 0.970 1.00 16.66 N ATOM 0 H HIS A 34 -5.137 2.199 -0.275 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.988 -0.443 -0.510 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.918 1.479 -2.572 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.836 0.439 -1.502 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.196 3.874 -1.670 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.472 1.586 1.034 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.096 5.461 0.128 1.00 16.66 H new ATOM 536 N GLY A 35 -5.134 -1.340 -2.761 1.00 16.66 N ATOM 537 CA GLY A 35 -4.450 -1.851 -3.934 1.00 16.66 C ATOM 538 C GLY A 35 -4.532 -0.877 -5.095 1.00 16.66 C ATOM 539 O GLY A 35 -3.512 -0.483 -5.659 1.00 16.66 O ATOM 0 H GLY A 35 -5.705 -2.020 -2.259 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.405 -2.043 -3.692 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.890 -2.805 -4.226 1.00 16.66 H new ATOM 543 N ARG A 36 -5.743 -0.483 -5.445 1.00 16.66 N ATOM 544 CA ARG A 36 -5.925 0.454 -6.537 1.00 16.66 C ATOM 545 C ARG A 36 -5.437 1.828 -6.121 1.00 16.66 C ATOM 546 O ARG A 36 -5.142 2.673 -6.966 1.00 16.66 O ATOM 547 CB ARG A 36 -7.399 0.513 -6.965 1.00 16.66 C ATOM 548 CG ARG A 36 -8.305 0.171 -5.772 1.00 16.66 C ATOM 549 CD ARG A 36 -8.543 -1.342 -5.716 1.00 50.00 C ATOM 550 NE ARG A 36 -9.570 -1.727 -6.676 1.00 50.00 N ATOM 551 CZ ARG A 36 -9.757 -3.000 -7.009 1.00 50.00 C ATOM 552 NH1 ARG A 36 -9.012 -3.929 -6.475 1.00 50.00 N ATOM 553 NH2 ARG A 36 -10.683 -3.322 -7.869 1.00 50.00 N ATOM 0 H ARG A 36 -6.605 -0.793 -4.995 1.00 16.66 H new ATOM 0 HA ARG A 36 -5.340 0.113 -7.391 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.638 1.508 -7.341 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.578 -0.187 -7.781 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.844 0.510 -4.845 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -9.256 0.695 -5.865 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.615 -1.871 -5.933 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -8.848 -1.632 -4.711 1.00 50.00 H new ATOM 0 HE ARG A 36 -10.155 -1.007 -7.100 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -8.287 -3.678 -5.803 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.155 -4.906 -6.730 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.265 -2.596 -8.287 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -10.825 -4.299 -8.123 1.00 50.00 H new ATOM 567 N CYS A 37 -5.347 2.048 -4.817 1.00 16.66 N ATOM 568 CA CYS A 37 -4.887 3.330 -4.326 1.00 16.66 C ATOM 569 C CYS A 37 -3.576 3.686 -5.005 1.00 16.66 C ATOM 570 O CYS A 37 -3.269 4.858 -5.224 1.00 16.66 O ATOM 571 CB CYS A 37 -4.677 3.288 -2.811 1.00 16.66 C ATOM 572 SG CYS A 37 -4.910 4.959 -2.092 1.00 16.66 S ATOM 0 H CYS A 37 -5.582 1.367 -4.095 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.643 4.082 -4.552 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.380 2.588 -2.359 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.675 2.924 -2.586 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.841 4.916 -1.186 1.00 16.66 H new ATOM 577 N VAL A 38 -2.800 2.653 -5.322 1.00 16.66 N ATOM 578 CA VAL A 38 -1.507 2.842 -5.964 1.00 16.66 C ATOM 579 C VAL A 38 -1.469 2.173 -7.335 1.00 16.66 C ATOM 580 O VAL A 38 -0.406 2.023 -7.937 1.00 16.66 O ATOM 581 CB VAL A 38 -0.415 2.292 -5.048 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.756 2.696 -3.625 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.359 0.768 -5.108 1.00 16.66 C ATOM 0 H VAL A 38 -3.045 1.679 -5.144 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.337 3.906 -6.127 1.00 16.66 H new ATOM 0 HB VAL A 38 0.549 2.690 -5.367 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.008 2.317 -2.946 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.796 3.783 -3.555 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.725 2.279 -3.351 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.428 0.406 -4.446 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.317 0.356 -4.792 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.147 0.452 -6.129 1.00 16.66 H new ATOM 593 N GLY A 39 -2.644 1.795 -7.834 1.00 16.66 N ATOM 594 CA GLY A 39 -2.742 1.168 -9.149 1.00 16.66 C ATOM 595 C GLY A 39 -2.144 -0.228 -9.154 1.00 16.66 C ATOM 596 O GLY A 39 -1.379 -0.579 -10.052 1.00 16.66 O ATOM 0 H GLY A 39 -3.535 1.911 -7.351 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.788 1.116 -9.450 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -2.229 1.786 -9.886 1.00 16.66 H new ATOM 600 N ILE A 40 -2.483 -1.017 -8.144 1.00 16.66 N ATOM 601 CA ILE A 40 -1.955 -2.371 -8.041 1.00 16.66 C ATOM 602 C ILE A 40 -3.057 -3.410 -8.202 1.00 16.66 C ATOM 603 O ILE A 40 -4.245 -3.090 -8.158 1.00 16.66 O ATOM 604 CB ILE A 40 -1.259 -2.547 -6.686 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.091 -3.241 -6.902 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.133 -3.371 -5.727 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.607 -3.792 -5.577 1.00 16.66 C ATOM 0 H ILE A 40 -3.115 -0.747 -7.391 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.236 -2.522 -8.846 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.100 -1.567 -6.237 1.00 16.66 H new ATOM 0 HG12 ILE A 40 -0.017 -4.049 -7.625 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.810 -2.536 -7.318 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.619 -3.483 -4.772 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -3.083 -2.860 -5.570 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.317 -4.355 -6.158 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.566 -4.284 -5.737 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.732 -2.974 -4.867 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.108 -4.512 -5.179 1.00 16.66 H new ATOM 619 N LEU A 41 -2.645 -4.658 -8.381 1.00 16.66 N ATOM 620 CA LEU A 41 -3.589 -5.750 -8.538 1.00 16.66 C ATOM 621 C LEU A 41 -4.453 -5.892 -7.296 1.00 16.66 C ATOM 622 O LEU A 41 -4.161 -5.331 -6.241 1.00 16.66 O ATOM 623 CB LEU A 41 -2.874 -7.066 -8.832 1.00 25.00 C ATOM 624 CG LEU A 41 -1.902 -6.885 -10.003 1.00 25.00 C ATOM 625 CD1 LEU A 41 -1.261 -8.234 -10.340 1.00 50.00 C ATOM 626 CD2 LEU A 41 -2.658 -6.361 -11.229 1.00 50.00 C ATOM 0 H LEU A 41 -1.665 -4.936 -8.421 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.228 -5.514 -9.389 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.332 -7.400 -7.947 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.603 -7.840 -9.071 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.129 -6.169 -9.724 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.569 -8.110 -11.173 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.720 -8.607 -9.471 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.038 -8.947 -10.617 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.962 -6.234 -12.059 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.433 -7.074 -11.511 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.117 -5.402 -10.991 1.00 50.00 H new ATOM 638 N GLN A 42 -5.531 -6.630 -7.447 1.00 16.66 N ATOM 639 CA GLN A 42 -6.473 -6.847 -6.359 1.00 16.66 C ATOM 640 C GLN A 42 -5.930 -7.884 -5.390 1.00 16.66 C ATOM 641 O GLN A 42 -5.804 -7.631 -4.192 1.00 16.66 O ATOM 642 CB GLN A 42 -7.791 -7.317 -6.969 1.00 16.66 C ATOM 643 CG GLN A 42 -8.682 -7.998 -5.923 1.00 16.66 C ATOM 644 CD GLN A 42 -9.666 -8.918 -6.635 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.323 -9.444 -7.781 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.763 -9.167 -6.136 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.783 -7.096 -8.319 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.628 -5.924 -5.800 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.318 -6.466 -7.399 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.589 -8.012 -7.784 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.072 -8.568 -5.223 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.220 -7.249 -5.341 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.022 -8.752 -5.241 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.413 -9.788 -6.617 1.00 25.00 H new ATOM 655 N SER A 43 -5.598 -9.047 -5.927 1.00 16.66 N ATOM 656 CA SER A 43 -5.052 -10.121 -5.118 1.00 16.66 C ATOM 657 C SER A 43 -3.645 -9.760 -4.683 1.00 16.66 C ATOM 658 O SER A 43 -3.084 -10.381 -3.783 1.00 16.66 O ATOM 659 CB SER A 43 -5.027 -11.426 -5.916 1.00 50.00 C ATOM 660 OG SER A 43 -6.361 -11.841 -6.181 1.00 50.00 O ATOM 0 H SER A 43 -5.697 -9.270 -6.917 1.00 16.66 H new ATOM 0 HA SER A 43 -5.682 -10.260 -4.239 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.486 -11.283 -6.851 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.498 -12.198 -5.356 1.00 50.00 H new ATOM 0 HG SER A 43 -6.348 -12.676 -6.694 1.00 50.00 H new ATOM 666 N GLU A 44 -3.079 -8.753 -5.346 1.00 16.66 N ATOM 667 CA GLU A 44 -1.720 -8.319 -5.054 1.00 16.66 C ATOM 668 C GLU A 44 -1.476 -8.290 -3.564 1.00 16.66 C ATOM 669 O GLU A 44 -0.339 -8.311 -3.115 1.00 16.66 O ATOM 670 CB GLU A 44 -1.463 -6.927 -5.629 1.00 16.66 C ATOM 671 CG GLU A 44 -0.236 -6.961 -6.555 1.00 16.66 C ATOM 672 CD GLU A 44 1.043 -7.014 -5.728 1.00 25.00 C ATOM 673 OE1 GLU A 44 0.970 -6.752 -4.540 1.00 50.00 O ATOM 674 OE2 GLU A 44 2.079 -7.319 -6.297 1.00 50.00 O ATOM 0 H GLU A 44 -3.541 -8.226 -6.086 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.039 -9.033 -5.517 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.338 -6.586 -6.183 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.299 -6.215 -4.820 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.290 -7.829 -7.211 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.229 -6.078 -7.194 1.00 16.66 H new ATOM 681 N ALA A 45 -2.547 -8.227 -2.808 1.00 16.66 N ATOM 682 CA ALA A 45 -2.432 -8.189 -1.369 1.00 16.66 C ATOM 683 C ALA A 45 -2.014 -9.559 -0.814 1.00 16.66 C ATOM 684 O ALA A 45 -1.149 -9.644 0.058 1.00 16.66 O ATOM 685 CB ALA A 45 -3.776 -7.748 -0.780 1.00 25.00 C ATOM 0 H ALA A 45 -3.503 -8.201 -3.163 1.00 16.66 H new ATOM 0 HA ALA A 45 -1.658 -7.476 -1.085 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -3.704 -7.715 0.307 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.031 -6.758 -1.157 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.551 -8.457 -1.071 1.00 25.00 H new ATOM 691 N GLU A 46 -2.654 -10.625 -1.303 1.00 16.66 N ATOM 692 CA GLU A 46 -2.362 -11.983 -0.822 1.00 16.66 C ATOM 693 C GLU A 46 -1.237 -12.701 -1.580 1.00 16.66 C ATOM 694 O GLU A 46 -0.388 -13.349 -0.966 1.00 16.66 O ATOM 695 CB GLU A 46 -3.632 -12.829 -0.892 1.00 25.00 C ATOM 696 CG GLU A 46 -4.682 -12.253 0.059 1.00 25.00 C ATOM 697 CD GLU A 46 -5.934 -13.123 0.043 1.00 25.00 C ATOM 698 OE1 GLU A 46 -6.013 -13.998 -0.804 1.00 50.00 O ATOM 699 OE2 GLU A 46 -6.796 -12.902 0.877 1.00 50.00 O ATOM 0 H GLU A 46 -3.372 -10.578 -2.026 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.011 -11.867 0.203 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.017 -12.842 -1.912 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -3.409 -13.861 -0.623 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -4.279 -12.200 1.070 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -4.933 -11.235 -0.237 1.00 25.00 H new ATOM 706 N LEU A 47 -1.266 -12.635 -2.902 1.00 16.66 N ATOM 707 CA LEU A 47 -0.279 -13.338 -3.730 1.00 16.66 C ATOM 708 C LEU A 47 1.157 -12.979 -3.375 1.00 16.66 C ATOM 709 O LEU A 47 2.061 -13.797 -3.542 1.00 16.66 O ATOM 710 CB LEU A 47 -0.542 -13.039 -5.208 1.00 16.66 C ATOM 711 CG LEU A 47 -0.833 -11.543 -5.370 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.465 -10.736 -5.207 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.465 -11.267 -6.742 1.00 16.66 C ATOM 0 H LEU A 47 -1.958 -12.104 -3.431 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.395 -14.404 -3.533 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.322 -13.322 -5.809 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.386 -13.628 -5.567 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.538 -11.236 -4.598 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.250 -9.674 -5.323 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.883 -10.915 -4.216 1.00 16.66 H new ATOM 0 HD13 LEU A 47 1.184 -11.046 -5.965 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -1.666 -10.200 -6.842 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -0.779 -11.583 -7.528 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.399 -11.822 -6.831 1.00 16.66 H new ATOM 725 N ILE A 48 1.375 -11.774 -2.887 1.00 16.66 N ATOM 726 CA ILE A 48 2.722 -11.362 -2.521 1.00 16.66 C ATOM 727 C ILE A 48 3.020 -11.800 -1.109 1.00 16.66 C ATOM 728 O ILE A 48 2.167 -12.339 -0.403 1.00 16.66 O ATOM 729 CB ILE A 48 2.902 -9.848 -2.595 1.00 25.00 C ATOM 730 CG1 ILE A 48 1.734 -9.193 -1.883 1.00 25.00 C ATOM 731 CG2 ILE A 48 2.972 -9.364 -4.053 1.00 25.00 C ATOM 732 CD1 ILE A 48 1.866 -9.342 -0.379 1.00 25.00 C ATOM 0 H ILE A 48 0.652 -11.071 -2.735 1.00 16.66 H new ATOM 0 HA ILE A 48 3.403 -11.829 -3.232 1.00 16.66 H new ATOM 0 HB ILE A 48 3.842 -9.574 -2.115 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.689 -8.136 -2.145 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.800 -9.644 -2.217 1.00 25.00 H new ATOM 0 HG21 ILE A 48 3.100 -8.282 -4.071 1.00 25.00 H new ATOM 0 HG22 ILE A 48 3.816 -9.838 -4.554 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.049 -9.629 -4.569 1.00 25.00 H new ATOM 0 HD11 ILE A 48 1.017 -8.864 0.110 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.887 -10.400 -0.119 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.790 -8.869 -0.046 1.00 25.00 H new ATOM 744 N ASP A 49 4.252 -11.579 -0.726 1.00 25.00 N ATOM 745 CA ASP A 49 4.725 -11.954 0.586 1.00 25.00 C ATOM 746 C ASP A 49 5.316 -10.753 1.315 1.00 25.00 C ATOM 747 O ASP A 49 4.727 -10.246 2.270 1.00 25.00 O ATOM 748 CB ASP A 49 5.776 -13.008 0.375 1.00 25.00 C ATOM 749 CG ASP A 49 6.296 -13.530 1.710 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.749 -13.142 2.729 1.00 50.00 O ATOM 751 OD2 ASP A 49 7.233 -14.311 1.694 1.00 50.00 O ATOM 0 H ASP A 49 4.957 -11.134 -1.314 1.00 25.00 H new ATOM 0 HA ASP A 49 3.906 -12.328 1.201 1.00 25.00 H new ATOM 0 HB2 ASP A 49 5.360 -13.832 -0.205 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.601 -12.594 -0.205 1.00 25.00 H new ATOM 756 N GLU A 50 6.468 -10.281 0.843 1.00 16.66 N ATOM 757 CA GLU A 50 7.102 -9.124 1.437 1.00 16.66 C ATOM 758 C GLU A 50 6.809 -7.929 0.556 1.00 16.66 C ATOM 759 O GLU A 50 7.688 -7.416 -0.135 1.00 16.66 O ATOM 760 CB GLU A 50 8.616 -9.336 1.555 1.00 50.00 C ATOM 761 CG GLU A 50 9.157 -9.966 0.268 1.00 50.00 C ATOM 762 CD GLU A 50 10.647 -10.253 0.419 1.00 50.00 C ATOM 763 OE1 GLU A 50 11.403 -9.305 0.558 1.00 50.00 O ATOM 764 OE2 GLU A 50 11.010 -11.418 0.394 1.00 50.00 O ATOM 0 H GLU A 50 6.973 -10.685 0.054 1.00 16.66 H new ATOM 0 HA GLU A 50 6.712 -8.961 2.442 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.112 -8.383 1.740 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.836 -9.980 2.406 1.00 50.00 H new ATOM 0 HG2 GLU A 50 8.620 -10.889 0.051 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.990 -9.294 -0.574 1.00 50.00 H new ATOM 771 N TYR A 51 5.553 -7.504 0.572 1.00 16.66 N ATOM 772 CA TYR A 51 5.144 -6.389 -0.245 1.00 16.66 C ATOM 773 C TYR A 51 5.816 -5.124 0.207 1.00 16.66 C ATOM 774 O TYR A 51 5.930 -4.846 1.399 1.00 16.66 O ATOM 775 CB TYR A 51 3.641 -6.173 -0.161 1.00 16.66 C ATOM 776 CG TYR A 51 3.349 -4.804 -0.722 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.483 -3.676 0.101 1.00 16.66 C ATOM 778 CD2 TYR A 51 2.965 -4.657 -2.058 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.228 -2.402 -0.412 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.710 -3.381 -2.570 1.00 16.66 C ATOM 781 CZ TYR A 51 2.839 -2.255 -1.751 1.00 16.66 C ATOM 782 OH TYR A 51 2.576 -1.003 -2.263 1.00 16.66 O ATOM 0 H TYR A 51 4.812 -7.915 1.139 1.00 16.66 H new ATOM 0 HA TYR A 51 5.430 -6.623 -1.270 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.111 -6.940 -0.726 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.300 -6.245 0.872 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.783 -3.793 1.132 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.866 -5.525 -2.692 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.330 -1.533 0.221 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.412 -3.265 -3.602 1.00 16.66 H new ATOM 0 HH TYR A 51 2.268 -0.413 -1.543 1.00 16.66 H new ATOM 792 N VAL A 52 6.208 -4.337 -0.770 1.00 16.66 N ATOM 793 CA VAL A 52 6.818 -3.062 -0.498 1.00 16.66 C ATOM 794 C VAL A 52 5.978 -1.985 -1.129 1.00 16.66 C ATOM 795 O VAL A 52 5.243 -2.236 -2.081 1.00 16.66 O ATOM 796 CB VAL A 52 8.236 -2.978 -1.020 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.853 -1.689 -0.454 1.00 50.00 C ATOM 798 CG2 VAL A 52 9.022 -4.221 -0.562 1.00 50.00 C ATOM 0 H VAL A 52 6.113 -4.561 -1.761 1.00 16.66 H new ATOM 0 HA VAL A 52 6.869 -2.932 0.583 1.00 16.66 H new ATOM 0 HB VAL A 52 8.263 -2.952 -2.109 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.879 -1.591 -0.808 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.270 -0.830 -0.787 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.847 -1.731 0.635 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.044 -4.164 -0.936 1.00 50.00 H new ATOM 0 HG22 VAL A 52 9.036 -4.262 0.527 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.543 -5.119 -0.952 1.00 50.00 H new ATOM 808 N CYS A 53 6.073 -0.796 -0.588 1.00 16.66 N ATOM 809 CA CYS A 53 5.314 0.296 -1.067 1.00 16.66 C ATOM 810 C CYS A 53 6.031 0.982 -2.178 1.00 16.66 C ATOM 811 O CYS A 53 7.241 0.851 -2.335 1.00 16.66 O ATOM 812 CB CYS A 53 5.067 1.272 0.056 1.00 16.66 C ATOM 813 SG CYS A 53 6.651 1.718 0.928 1.00 16.66 S ATOM 0 H CYS A 53 6.684 -0.574 0.198 1.00 16.66 H new ATOM 0 HA CYS A 53 4.362 -0.077 -1.443 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.601 2.174 -0.340 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.366 0.838 0.770 1.00 16.66 H new ATOM 0 HG CYS A 53 7.655 1.167 0.313 1.00 16.66 H new ATOM 818 N PRO A 54 5.308 1.711 -2.941 1.00 16.66 N ATOM 819 CA PRO A 54 5.872 2.451 -4.074 1.00 16.66 C ATOM 820 C PRO A 54 6.500 3.752 -3.608 1.00 16.66 C ATOM 821 O PRO A 54 7.423 4.277 -4.230 1.00 16.66 O ATOM 822 CB PRO A 54 4.640 2.660 -4.913 1.00 16.66 C ATOM 823 CG PRO A 54 3.566 2.920 -3.932 1.00 16.66 C ATOM 824 CD PRO A 54 3.847 1.935 -2.818 1.00 16.66 C ATOM 0 HA PRO A 54 6.679 1.949 -4.608 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.764 3.499 -5.598 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.419 1.782 -5.520 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.593 3.949 -3.573 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.580 2.761 -4.367 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.580 2.341 -1.842 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.284 1.010 -2.944 1.00 16.66 H new ATOM 832 N GLN A 55 6.008 4.241 -2.476 1.00 16.66 N ATOM 833 CA GLN A 55 6.540 5.457 -1.887 1.00 16.66 C ATOM 834 C GLN A 55 7.921 5.159 -1.326 1.00 16.66 C ATOM 835 O GLN A 55 8.824 5.994 -1.374 1.00 16.66 O ATOM 836 CB GLN A 55 5.618 5.955 -0.772 1.00 16.66 C ATOM 837 CG GLN A 55 6.107 7.315 -0.268 1.00 16.66 C ATOM 838 CD GLN A 55 5.858 8.384 -1.325 1.00 50.00 C ATOM 839 OE1 GLN A 55 4.767 8.455 -1.893 1.00 50.00 O ATOM 840 NE2 GLN A 55 6.809 9.225 -1.627 1.00 50.00 N ATOM 0 H GLN A 55 5.244 3.814 -1.952 1.00 16.66 H new ATOM 0 HA GLN A 55 6.606 6.235 -2.648 1.00 16.66 H new ATOM 0 HB2 GLN A 55 4.596 6.039 -1.142 1.00 16.66 H new ATOM 0 HB3 GLN A 55 5.602 5.237 0.048 1.00 16.66 H new ATOM 0 HG2 GLN A 55 5.590 7.577 0.655 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.170 7.264 -0.034 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.712 9.165 -1.156 1.00 50.00 H new ATOM 0 HE22 GLN A 55 6.650 9.943 -2.334 1.00 50.00 H new ATOM 849 N CYS A 56 8.069 3.946 -0.797 1.00 16.66 N ATOM 850 CA CYS A 56 9.337 3.521 -0.230 1.00 16.66 C ATOM 851 C CYS A 56 10.372 3.313 -1.335 1.00 16.66 C ATOM 852 O CYS A 56 11.565 3.525 -1.128 1.00 16.66 O ATOM 853 CB CYS A 56 9.165 2.215 0.560 1.00 16.66 C ATOM 854 SG CYS A 56 7.389 1.915 0.962 1.00 16.66 S ATOM 0 H CYS A 56 7.328 3.247 -0.751 1.00 16.66 H new ATOM 0 HA CYS A 56 9.684 4.303 0.445 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.556 1.380 -0.021 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.747 2.263 1.480 1.00 16.66 H new ATOM 0 HG CYS A 56 7.252 0.721 1.457 1.00 16.66 H new