USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 312 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 18 HIS : no HD1:sc= -0.2 K(o=0.58,f=-1) USER MOD Set 1.2: A 48 CYS SG : rot 151:sc= 0.35 USER MOD Set 1.3: A 51 CYS SG : rot -58:sc= 0.426 USER MOD Set 2.1: A 31 CYS SG : rot 146:sc= -0.335 USER MOD Set 2.2: A 34 CYS SG : rot -46:sc= -0.686 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -1.01 K(o=-3.8,f=-7.7!) USER MOD Set 2.4: A 59 CYS SG : rot 138:sc= -1.72 USER MOD Set 3.1: A 13 HIS :FLIP no HD1:sc= -1.47 F(o=-3.9!,f=-1.5) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= -0.0809 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.148 K(o=-0.15,f=-2.3!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -2.39 X(o=-2.4,f=-2.8) USER MOD Single : A 52 ASN : amide:sc= -0.91 K(o=-0.91,f=-1.9!) USER MOD Single : A 57 LYS NZ :NH3+ 156:sc= -0.0611 (180deg=-0.442) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ -167:sc=-0.00242 (180deg=-0.11) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.102 -7.808 -7.850 1.00 0.00 N ATOM 138 CA ILE A 12 4.535 -8.183 -6.560 1.00 0.00 C ATOM 139 C ILE A 12 5.593 -8.145 -5.463 1.00 0.00 C ATOM 140 O ILE A 12 6.702 -8.653 -5.638 1.00 0.00 O ATOM 141 CB ILE A 12 3.909 -9.588 -6.607 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.932 -9.697 -7.781 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.203 -9.899 -5.295 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.227 -11.033 -7.858 1.00 0.00 C ATOM 0 HA ILE A 12 3.755 -7.455 -6.334 1.00 0.00 H new ATOM 0 HB ILE A 12 4.705 -10.318 -6.751 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.187 -8.906 -7.697 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.474 -9.527 -8.711 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.766 -10.896 -5.345 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.922 -9.858 -4.477 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.415 -9.166 -5.123 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.551 -11.039 -8.713 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.964 -11.827 -7.973 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.657 -11.197 -6.944 1.00 0.00 H new ATOM 156 N HIS A 13 5.243 -7.545 -4.331 1.00 0.00 N ATOM 157 CA HIS A 13 6.163 -7.444 -3.202 1.00 0.00 C ATOM 158 C HIS A 13 5.911 -8.563 -2.195 1.00 0.00 C ATOM 159 O HIS A 13 4.955 -8.512 -1.422 1.00 0.00 O ATOM 160 CB HIS A 13 6.017 -6.085 -2.518 1.00 0.00 C ATOM 161 CG HIS A 13 5.981 -4.933 -3.476 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.288 -4.759 -4.625 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.723 -3.784 -3.300 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.619 -3.520 -5.117 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.487 -2.953 -4.298 1.00 0.00 N flip ATOM 0 H HIS A 13 4.329 -7.121 -4.170 1.00 0.00 H new ATOM 0 HA HIS A 13 7.179 -7.543 -3.583 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.103 -6.082 -1.925 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.847 -5.945 -1.825 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.393 -3.594 -2.474 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.233 -3.081 -6.025 1.00 0.00 H new ATOM 0 HE2 HIS A 13 6.904 -2.030 -4.417 1.00 0.00 H new ATOM 173 N TYR A 14 6.776 -9.571 -2.211 1.00 0.00 N ATOM 174 CA TYR A 14 6.645 -10.703 -1.302 1.00 0.00 C ATOM 175 C TYR A 14 7.145 -10.343 0.094 1.00 0.00 C ATOM 176 O TYR A 14 7.983 -11.042 0.664 1.00 0.00 O ATOM 177 CB TYR A 14 7.421 -11.908 -1.839 1.00 0.00 C ATOM 178 CG TYR A 14 7.025 -12.306 -3.242 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.695 -12.535 -3.572 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.982 -12.452 -4.239 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.330 -12.901 -4.852 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.625 -12.816 -5.523 1.00 0.00 C ATOM 183 CZ TYR A 14 6.298 -13.040 -5.824 1.00 0.00 C ATOM 184 OH TYR A 14 5.938 -13.402 -7.103 1.00 0.00 O ATOM 0 H TYR A 14 7.575 -9.627 -2.843 1.00 0.00 H new ATOM 0 HA TYR A 14 5.588 -10.960 -1.234 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.487 -11.680 -1.822 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.266 -12.756 -1.172 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.934 -12.425 -2.814 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.022 -12.278 -4.006 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.292 -13.078 -5.091 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.381 -12.925 -6.287 1.00 0.00 H new ATOM 0 HH TYR A 14 6.739 -13.455 -7.666 1.00 0.00 H new ATOM 194 N ILE A 15 6.626 -9.246 0.635 1.00 0.00 N ATOM 195 CA ILE A 15 7.018 -8.791 1.964 1.00 0.00 C ATOM 196 C ILE A 15 6.172 -9.456 3.044 1.00 0.00 C ATOM 197 O ILE A 15 4.961 -9.616 2.890 1.00 0.00 O ATOM 198 CB ILE A 15 6.892 -7.263 2.096 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.175 -6.580 1.617 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.588 -6.879 3.536 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.128 -6.156 0.166 1.00 0.00 C ATOM 0 H ILE A 15 5.933 -8.656 0.174 1.00 0.00 H new ATOM 0 HA ILE A 15 8.062 -9.073 2.099 1.00 0.00 H new ATOM 0 HB ILE A 15 6.067 -6.926 1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.364 -5.704 2.237 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.015 -7.260 1.761 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.502 -5.795 3.613 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.650 -7.340 3.845 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.394 -7.226 4.183 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.070 -5.679 -0.104 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.970 -7.031 -0.464 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.310 -5.451 0.019 1.00 0.00 H new ATOM 213 N LYS A 16 6.816 -9.841 4.140 1.00 0.00 N ATOM 214 CA LYS A 16 6.123 -10.486 5.249 1.00 0.00 C ATOM 215 C LYS A 16 5.171 -11.564 4.743 1.00 0.00 C ATOM 216 O LYS A 16 4.179 -11.885 5.396 1.00 0.00 O ATOM 217 CB LYS A 16 5.350 -9.449 6.066 1.00 0.00 C ATOM 218 CG LYS A 16 6.236 -8.395 6.707 1.00 0.00 C ATOM 219 CD LYS A 16 7.084 -8.984 7.823 1.00 0.00 C ATOM 220 CE LYS A 16 8.414 -8.257 7.955 1.00 0.00 C ATOM 221 NZ LYS A 16 9.446 -8.819 7.040 1.00 0.00 N ATOM 0 H LYS A 16 7.818 -9.717 4.284 1.00 0.00 H new ATOM 0 HA LYS A 16 6.870 -10.958 5.887 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.624 -8.957 5.419 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.786 -9.960 6.846 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.884 -7.954 5.950 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.617 -7.591 7.105 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.540 -8.924 8.766 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.264 -10.041 7.626 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.273 -7.198 7.737 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.765 -8.326 8.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.337 -8.297 7.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.600 -9.823 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.123 -8.730 6.056 1.00 0.00 H new ATOM 235 N ASN A 17 5.479 -12.119 3.575 1.00 0.00 N ATOM 236 CA ASN A 17 4.650 -13.162 2.982 1.00 0.00 C ATOM 237 C ASN A 17 3.354 -12.578 2.429 1.00 0.00 C ATOM 238 O ASN A 17 2.297 -13.205 2.497 1.00 0.00 O ATOM 239 CB ASN A 17 4.334 -14.242 4.018 1.00 0.00 C ATOM 240 CG ASN A 17 4.153 -15.610 3.390 1.00 0.00 C ATOM 241 OD1 ASN A 17 4.489 -15.820 2.225 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.619 -16.550 4.162 1.00 0.00 N ATOM 0 H ASN A 17 6.296 -11.864 3.021 1.00 0.00 H new ATOM 0 HA ASN A 17 5.207 -13.609 2.159 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.140 -14.285 4.751 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.427 -13.970 4.557 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.473 -17.490 3.794 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.355 -16.332 5.123 1.00 0.00 H new ATOM 249 N HIS A 18 3.443 -11.370 1.879 1.00 0.00 N ATOM 250 CA HIS A 18 2.278 -10.700 1.312 1.00 0.00 C ATOM 251 C HIS A 18 2.408 -10.572 -0.202 1.00 0.00 C ATOM 252 O HIS A 18 3.364 -11.070 -0.796 1.00 0.00 O ATOM 253 CB HIS A 18 2.103 -9.317 1.939 1.00 0.00 C ATOM 254 CG HIS A 18 1.384 -9.342 3.254 1.00 0.00 C ATOM 255 ND1 HIS A 18 0.022 -9.157 3.370 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.845 -9.534 4.512 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.323 -9.232 4.643 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.765 -9.460 5.357 1.00 0.00 N ATOM 0 H HIS A 18 4.310 -10.836 1.814 1.00 0.00 H new ATOM 0 HA HIS A 18 1.399 -11.305 1.534 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.084 -8.864 2.079 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.554 -8.680 1.246 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.871 -9.712 4.798 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.324 -9.125 5.034 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.798 -9.564 6.371 1.00 0.00 H new ATOM 266 N GLU A 19 1.441 -9.902 -0.821 1.00 0.00 N ATOM 267 CA GLU A 19 1.448 -9.710 -2.266 1.00 0.00 C ATOM 268 C GLU A 19 1.192 -8.249 -2.622 1.00 0.00 C ATOM 269 O GLU A 19 0.697 -7.940 -3.706 1.00 0.00 O ATOM 270 CB GLU A 19 0.393 -10.600 -2.926 1.00 0.00 C ATOM 271 CG GLU A 19 0.727 -12.082 -2.873 1.00 0.00 C ATOM 272 CD GLU A 19 -0.140 -12.909 -3.803 1.00 0.00 C ATOM 273 OE1 GLU A 19 -0.741 -12.326 -4.730 1.00 0.00 O ATOM 274 OE2 GLU A 19 -0.218 -14.139 -3.604 1.00 0.00 O ATOM 0 H GLU A 19 0.643 -9.483 -0.344 1.00 0.00 H new ATOM 0 HA GLU A 19 2.433 -9.989 -2.639 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.567 -10.435 -2.437 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.276 -10.300 -3.967 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.775 -12.224 -3.137 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.604 -12.442 -1.852 1.00 0.00 H new ATOM 281 N PHE A 20 1.531 -7.353 -1.701 1.00 0.00 N ATOM 282 CA PHE A 20 1.336 -5.924 -1.917 1.00 0.00 C ATOM 283 C PHE A 20 1.696 -5.535 -3.347 1.00 0.00 C ATOM 284 O PHE A 20 2.872 -5.476 -3.709 1.00 0.00 O ATOM 285 CB PHE A 20 2.183 -5.118 -0.930 1.00 0.00 C ATOM 286 CG PHE A 20 1.830 -5.370 0.509 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.542 -5.152 0.968 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.788 -5.827 1.401 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.215 -5.383 2.291 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.466 -6.060 2.725 1.00 0.00 C ATOM 291 CZ PHE A 20 1.177 -5.839 3.170 1.00 0.00 C ATOM 0 H PHE A 20 1.942 -7.591 -0.798 1.00 0.00 H new ATOM 0 HA PHE A 20 0.283 -5.698 -1.752 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.235 -5.359 -1.085 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.064 -4.056 -1.144 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.216 -4.798 0.285 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.797 -6.003 1.058 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.793 -5.207 2.637 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.221 -6.414 3.411 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.922 -6.023 4.203 1.00 0.00 H new ATOM 301 N ILE A 21 0.676 -5.272 -4.157 1.00 0.00 N ATOM 302 CA ILE A 21 0.884 -4.889 -5.548 1.00 0.00 C ATOM 303 C ILE A 21 0.674 -3.391 -5.743 1.00 0.00 C ATOM 304 O ILE A 21 -0.378 -2.853 -5.400 1.00 0.00 O ATOM 305 CB ILE A 21 -0.061 -5.657 -6.490 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.466 -7.071 -6.738 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.220 -4.908 -7.806 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.224 -7.784 -7.879 1.00 0.00 C ATOM 0 H ILE A 21 -0.303 -5.317 -3.874 1.00 0.00 H new ATOM 0 HA ILE A 21 1.915 -5.143 -5.795 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.039 -5.733 -6.015 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.535 -7.020 -6.946 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.346 -7.659 -5.828 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.891 -5.463 -8.462 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.636 -3.919 -7.614 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.753 -4.805 -8.286 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.202 -8.781 -7.996 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.289 -7.868 -7.665 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.082 -7.219 -8.800 1.00 0.00 H new ATOM 320 N ALA A 22 1.681 -2.725 -6.298 1.00 0.00 N ATOM 321 CA ALA A 22 1.604 -1.290 -6.543 1.00 0.00 C ATOM 322 C ALA A 22 0.235 -0.899 -7.089 1.00 0.00 C ATOM 323 O ALA A 22 -0.213 -1.425 -8.109 1.00 0.00 O ATOM 324 CB ALA A 22 2.702 -0.860 -7.505 1.00 0.00 C ATOM 0 H ALA A 22 2.559 -3.156 -6.586 1.00 0.00 H new ATOM 0 HA ALA A 22 1.747 -0.775 -5.593 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.633 0.214 -7.679 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.675 -1.096 -7.075 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.585 -1.389 -8.451 1.00 0.00 H new ATOM 330 N THR A 23 -0.427 0.029 -6.404 1.00 0.00 N ATOM 331 CA THR A 23 -1.746 0.490 -6.820 1.00 0.00 C ATOM 332 C THR A 23 -1.950 1.960 -6.471 1.00 0.00 C ATOM 333 O THR A 23 -1.371 2.466 -5.509 1.00 0.00 O ATOM 334 CB THR A 23 -2.864 -0.342 -6.163 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.102 -0.125 -6.848 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.019 0.024 -4.695 1.00 0.00 C ATOM 0 H THR A 23 -0.071 0.476 -5.559 1.00 0.00 H new ATOM 0 HA THR A 23 -1.798 0.366 -7.902 1.00 0.00 H new ATOM 0 HB THR A 23 -2.592 -1.395 -6.231 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.807 -0.658 -6.426 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.814 -0.576 -4.252 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.083 -0.170 -4.171 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.271 1.081 -4.608 1.00 0.00 H new ATOM 344 N PHE A 24 -2.775 2.641 -7.258 1.00 0.00 N ATOM 345 CA PHE A 24 -3.055 4.054 -7.032 1.00 0.00 C ATOM 346 C PHE A 24 -4.433 4.242 -6.405 1.00 0.00 C ATOM 347 O PHE A 24 -5.392 3.559 -6.769 1.00 0.00 O ATOM 348 CB PHE A 24 -2.972 4.830 -8.349 1.00 0.00 C ATOM 349 CG PHE A 24 -2.827 6.312 -8.162 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.942 7.111 -7.965 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.576 6.909 -8.184 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.812 8.476 -7.794 1.00 0.00 C ATOM 353 CE2 PHE A 24 -1.440 8.273 -8.013 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.560 9.058 -7.817 1.00 0.00 C ATOM 0 H PHE A 24 -3.262 2.237 -8.058 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.305 4.441 -6.342 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.125 4.460 -8.927 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.869 4.632 -8.936 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.924 6.662 -7.945 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.697 6.300 -8.337 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.689 9.087 -7.642 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.459 8.725 -8.032 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.456 10.125 -7.682 1.00 0.00 H new ATOM 436 N PHE A 30 -8.091 4.121 3.962 1.00 0.00 N ATOM 437 CA PHE A 30 -7.639 3.907 5.331 1.00 0.00 C ATOM 438 C PHE A 30 -6.465 2.932 5.371 1.00 0.00 C ATOM 439 O PHE A 30 -6.474 1.906 4.690 1.00 0.00 O ATOM 440 CB PHE A 30 -8.786 3.377 6.193 1.00 0.00 C ATOM 441 CG PHE A 30 -8.376 3.043 7.598 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.221 4.042 8.545 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.146 1.729 7.973 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.843 3.737 9.839 1.00 0.00 C ATOM 445 CE2 PHE A 30 -7.767 1.418 9.265 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.618 2.423 10.200 1.00 0.00 C ATOM 0 HA PHE A 30 -7.306 4.865 5.730 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.581 4.122 6.223 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.201 2.486 5.723 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.398 5.071 8.269 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.264 0.938 7.247 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.724 4.526 10.567 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.588 0.390 9.543 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.326 2.182 11.212 1.00 0.00 H new ATOM 456 N CYS A 31 -5.458 3.262 6.172 1.00 0.00 N ATOM 457 CA CYS A 31 -4.276 2.417 6.302 1.00 0.00 C ATOM 458 C CYS A 31 -4.411 1.472 7.492 1.00 0.00 C ATOM 459 O CYS A 31 -5.232 1.691 8.382 1.00 0.00 O ATOM 460 CB CYS A 31 -3.023 3.280 6.459 1.00 0.00 C ATOM 461 SG CYS A 31 -1.480 2.325 6.628 1.00 0.00 S ATOM 0 H CYS A 31 -5.436 4.108 6.741 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.185 1.818 5.396 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.938 3.939 5.595 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.141 3.918 7.335 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.504 2.974 6.066 1.00 0.00 H new ATOM 466 N SER A 32 -3.597 0.421 7.500 1.00 0.00 N ATOM 467 CA SER A 32 -3.626 -0.559 8.579 1.00 0.00 C ATOM 468 C SER A 32 -2.472 -0.335 9.550 1.00 0.00 C ATOM 469 O SER A 32 -2.651 -0.377 10.767 1.00 0.00 O ATOM 470 CB SER A 32 -3.560 -1.978 8.010 1.00 0.00 C ATOM 471 OG SER A 32 -3.353 -2.931 9.037 1.00 0.00 O ATOM 0 H SER A 32 -2.910 0.227 6.772 1.00 0.00 H new ATOM 0 HA SER A 32 -4.563 -0.435 9.122 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.486 -2.204 7.481 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.752 -2.043 7.281 1.00 0.00 H new ATOM 0 HG SER A 32 -3.316 -3.829 8.647 1.00 0.00 H new ATOM 477 N VAL A 33 -1.285 -0.094 9.002 1.00 0.00 N ATOM 478 CA VAL A 33 -0.099 0.140 9.818 1.00 0.00 C ATOM 479 C VAL A 33 -0.228 1.431 10.619 1.00 0.00 C ATOM 480 O VAL A 33 -0.386 1.404 11.839 1.00 0.00 O ATOM 481 CB VAL A 33 1.173 0.210 8.953 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.365 0.651 9.789 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.443 -1.134 8.293 1.00 0.00 C ATOM 0 H VAL A 33 -1.119 -0.056 7.996 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.016 -0.703 10.504 1.00 0.00 H new ATOM 0 HB VAL A 33 1.017 0.950 8.168 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.254 0.694 9.160 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.169 1.637 10.210 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.527 -0.062 10.597 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.346 -1.066 7.686 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.579 -1.896 9.061 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.598 -1.404 7.659 1.00 0.00 H new ATOM 493 N CYS A 34 -0.161 2.560 9.923 1.00 0.00 N ATOM 494 CA CYS A 34 -0.270 3.864 10.567 1.00 0.00 C ATOM 495 C CYS A 34 -1.732 4.275 10.719 1.00 0.00 C ATOM 496 O CYS A 34 -2.103 4.949 11.680 1.00 0.00 O ATOM 497 CB CYS A 34 0.488 4.920 9.761 1.00 0.00 C ATOM 498 SG CYS A 34 -0.365 5.448 8.240 1.00 0.00 S ATOM 0 H CYS A 34 -0.032 2.599 8.912 1.00 0.00 H new ATOM 0 HA CYS A 34 0.173 3.789 11.560 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.656 5.793 10.392 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.469 4.525 9.496 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.796 4.402 7.599 1.00 0.00 H new ATOM 503 N LYS A 35 -2.557 3.865 9.762 1.00 0.00 N ATOM 504 CA LYS A 35 -3.979 4.188 9.788 1.00 0.00 C ATOM 505 C LYS A 35 -4.198 5.690 9.641 1.00 0.00 C ATOM 506 O LYS A 35 -4.855 6.316 10.474 1.00 0.00 O ATOM 507 CB LYS A 35 -4.612 3.695 11.091 1.00 0.00 C ATOM 508 CG LYS A 35 -4.322 2.234 11.393 1.00 0.00 C ATOM 509 CD LYS A 35 -4.774 1.854 12.793 1.00 0.00 C ATOM 510 CE LYS A 35 -3.848 2.431 13.852 1.00 0.00 C ATOM 511 NZ LYS A 35 -3.917 1.663 15.127 1.00 0.00 N ATOM 0 H LYS A 35 -2.266 3.308 8.958 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.456 3.685 8.947 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.248 4.307 11.916 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.691 3.839 11.038 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.828 1.603 10.662 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.253 2.046 11.291 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.789 2.215 12.960 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.803 0.768 12.885 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.823 2.426 13.480 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.114 3.471 14.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.272 2.088 15.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.889 1.688 15.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.638 0.676 14.953 1.00 0.00 H new ATOM 676 N GLY A 45 0.491 4.008 -3.474 1.00 0.00 N ATOM 677 CA GLY A 45 0.843 3.266 -2.277 1.00 0.00 C ATOM 678 C GLY A 45 0.978 1.778 -2.537 1.00 0.00 C ATOM 679 O GLY A 45 1.465 1.367 -3.590 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.783 3.649 -1.879 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.082 3.431 -1.514 1.00 0.00 H new ATOM 683 N TYR A 46 0.548 0.970 -1.575 1.00 0.00 N ATOM 684 CA TYR A 46 0.628 -0.480 -1.704 1.00 0.00 C ATOM 685 C TYR A 46 -0.663 -1.141 -1.229 1.00 0.00 C ATOM 686 O TYR A 46 -1.255 -0.730 -0.231 1.00 0.00 O ATOM 687 CB TYR A 46 1.814 -1.020 -0.902 1.00 0.00 C ATOM 688 CG TYR A 46 3.158 -0.620 -1.468 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.397 -0.657 -2.836 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.188 -0.204 -0.634 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.624 -0.293 -3.357 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.418 0.163 -1.146 1.00 0.00 C ATOM 693 CZ TYR A 46 5.631 0.116 -2.508 1.00 0.00 C ATOM 694 OH TYR A 46 6.854 0.481 -3.023 1.00 0.00 O ATOM 0 H TYR A 46 0.141 1.294 -0.698 1.00 0.00 H new ATOM 0 HA TYR A 46 0.771 -0.718 -2.758 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.740 -0.663 0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.753 -2.108 -0.866 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.610 -0.976 -3.504 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.025 -0.167 0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.793 -0.329 -4.423 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.208 0.485 -0.484 1.00 0.00 H new ATOM 0 HH TYR A 46 7.451 0.744 -2.292 1.00 0.00 H new ATOM 704 N LYS A 47 -1.094 -2.170 -1.952 1.00 0.00 N ATOM 705 CA LYS A 47 -2.314 -2.891 -1.607 1.00 0.00 C ATOM 706 C LYS A 47 -2.180 -4.374 -1.936 1.00 0.00 C ATOM 707 O LYS A 47 -1.839 -4.742 -3.061 1.00 0.00 O ATOM 708 CB LYS A 47 -3.510 -2.298 -2.352 1.00 0.00 C ATOM 709 CG LYS A 47 -4.771 -3.138 -2.246 1.00 0.00 C ATOM 710 CD LYS A 47 -6.006 -2.344 -2.639 1.00 0.00 C ATOM 711 CE LYS A 47 -7.281 -3.035 -2.181 1.00 0.00 C ATOM 712 NZ LYS A 47 -7.553 -2.797 -0.736 1.00 0.00 N ATOM 0 H LYS A 47 -0.616 -2.523 -2.781 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.476 -2.788 -0.534 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.714 -1.301 -1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.250 -2.180 -3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.681 -4.014 -2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.882 -3.502 -1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.954 -1.347 -2.201 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.029 -2.216 -3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.122 -2.674 -2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.199 -4.106 -2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.430 -3.284 -0.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.762 -3.164 -0.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.657 -1.776 -0.566 1.00 0.00 H new ATOM 726 N CYS A 48 -2.451 -5.222 -0.950 1.00 0.00 N ATOM 727 CA CYS A 48 -2.363 -6.665 -1.135 1.00 0.00 C ATOM 728 C CYS A 48 -3.608 -7.201 -1.836 1.00 0.00 C ATOM 729 O CYS A 48 -4.720 -7.091 -1.318 1.00 0.00 O ATOM 730 CB CYS A 48 -2.183 -7.364 0.214 1.00 0.00 C ATOM 731 SG CYS A 48 -1.728 -9.123 0.086 1.00 0.00 S ATOM 0 H CYS A 48 -2.734 -4.934 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.496 -6.873 -1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.413 -6.841 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.110 -7.280 0.781 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.024 -9.466 1.124 1.00 0.00 H new ATOM 736 N ARG A 49 -3.414 -7.781 -3.015 1.00 0.00 N ATOM 737 CA ARG A 49 -4.520 -8.333 -3.788 1.00 0.00 C ATOM 738 C ARG A 49 -4.982 -9.663 -3.201 1.00 0.00 C ATOM 739 O ARG A 49 -5.809 -10.359 -3.790 1.00 0.00 O ATOM 740 CB ARG A 49 -4.107 -8.523 -5.248 1.00 0.00 C ATOM 741 CG ARG A 49 -2.744 -9.177 -5.414 1.00 0.00 C ATOM 742 CD ARG A 49 -2.634 -9.902 -6.748 1.00 0.00 C ATOM 743 NE ARG A 49 -3.515 -11.063 -6.814 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.844 -11.673 -7.948 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.365 -11.233 -9.104 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.651 -12.725 -7.927 1.00 0.00 N ATOM 0 H ARG A 49 -2.500 -7.881 -3.457 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.349 -7.627 -3.743 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.857 -9.132 -5.753 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.098 -7.552 -5.744 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.964 -8.419 -5.345 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.576 -9.882 -4.600 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.881 -9.213 -7.556 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.603 -10.220 -6.904 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.900 -11.426 -5.942 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.743 -10.425 -9.124 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.619 -11.703 -9.973 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.020 -13.067 -7.040 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.903 -13.192 -8.798 1.00 0.00 H new ATOM 760 N GLN A 50 -4.441 -10.011 -2.037 1.00 0.00 N ATOM 761 CA GLN A 50 -4.797 -11.259 -1.373 1.00 0.00 C ATOM 762 C GLN A 50 -5.700 -10.998 -0.171 1.00 0.00 C ATOM 763 O GLN A 50 -6.794 -11.554 -0.071 1.00 0.00 O ATOM 764 CB GLN A 50 -3.536 -12.000 -0.925 1.00 0.00 C ATOM 765 CG GLN A 50 -2.566 -12.291 -2.059 1.00 0.00 C ATOM 766 CD GLN A 50 -2.863 -13.602 -2.760 1.00 0.00 C ATOM 767 OE1 GLN A 50 -3.073 -13.638 -3.972 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.879 -14.690 -1.998 1.00 0.00 N ATOM 0 H GLN A 50 -3.755 -9.447 -1.535 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.341 -11.878 -2.086 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.027 -11.407 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.825 -12.940 -0.455 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.607 -11.478 -2.784 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.550 -12.316 -1.665 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.699 -14.614 -0.997 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.071 -15.601 -2.414 1.00 0.00 H new ATOM 777 N CYS A 51 -5.235 -10.148 0.738 1.00 0.00 N ATOM 778 CA CYS A 51 -5.999 -9.813 1.934 1.00 0.00 C ATOM 779 C CYS A 51 -6.656 -8.442 1.792 1.00 0.00 C ATOM 780 O CYS A 51 -7.529 -8.077 2.579 1.00 0.00 O ATOM 781 CB CYS A 51 -5.094 -9.833 3.166 1.00 0.00 C ATOM 782 SG CYS A 51 -3.659 -8.717 3.052 1.00 0.00 S ATOM 0 H CYS A 51 -4.332 -9.678 0.669 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.782 -10.561 2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.684 -9.561 4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.738 -10.851 3.325 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.950 -9.027 2.007 1.00 0.00 H new ATOM 787 N ASN A 52 -6.229 -7.689 0.785 1.00 0.00 N ATOM 788 CA ASN A 52 -6.774 -6.358 0.541 1.00 0.00 C ATOM 789 C ASN A 52 -6.370 -5.392 1.651 1.00 0.00 C ATOM 790 O ASN A 52 -7.217 -4.744 2.263 1.00 0.00 O ATOM 791 CB ASN A 52 -8.299 -6.420 0.434 1.00 0.00 C ATOM 792 CG ASN A 52 -8.781 -7.696 -0.230 1.00 0.00 C ATOM 793 OD1 ASN A 52 -8.081 -8.278 -1.060 1.00 0.00 O ATOM 794 ND2 ASN A 52 -9.981 -8.135 0.132 1.00 0.00 N ATOM 0 H ASN A 52 -5.507 -7.977 0.124 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.365 -5.993 -0.401 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.734 -6.346 1.431 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.656 -5.561 -0.134 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -10.358 -8.988 -0.282 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -10.525 -7.620 0.824 1.00 0.00 H new ATOM 801 N ALA A 53 -5.068 -5.302 1.904 1.00 0.00 N ATOM 802 CA ALA A 53 -4.550 -4.414 2.936 1.00 0.00 C ATOM 803 C ALA A 53 -3.807 -3.233 2.323 1.00 0.00 C ATOM 804 O ALA A 53 -2.675 -3.371 1.862 1.00 0.00 O ATOM 805 CB ALA A 53 -3.638 -5.180 3.883 1.00 0.00 C ATOM 0 H ALA A 53 -4.353 -5.834 1.408 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.396 -4.023 3.501 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.258 -4.504 4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.199 -5.986 4.356 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.802 -5.600 3.323 1.00 0.00 H new ATOM 811 N ALA A 54 -4.451 -2.070 2.321 1.00 0.00 N ATOM 812 CA ALA A 54 -3.850 -0.864 1.765 1.00 0.00 C ATOM 813 C ALA A 54 -2.999 -0.145 2.807 1.00 0.00 C ATOM 814 O ALA A 54 -3.493 0.239 3.867 1.00 0.00 O ATOM 815 CB ALA A 54 -4.930 0.065 1.230 1.00 0.00 C ATOM 0 H ALA A 54 -5.389 -1.938 2.698 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.199 -1.158 0.942 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.467 0.962 0.818 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.494 -0.444 0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.604 0.344 2.040 1.00 0.00 H new ATOM 821 N ILE A 55 -1.719 0.034 2.497 1.00 0.00 N ATOM 822 CA ILE A 55 -0.801 0.707 3.406 1.00 0.00 C ATOM 823 C ILE A 55 0.074 1.709 2.662 1.00 0.00 C ATOM 824 O ILE A 55 0.001 1.824 1.438 1.00 0.00 O ATOM 825 CB ILE A 55 0.104 -0.300 4.141 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.159 -0.862 3.185 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.731 -1.424 4.738 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.252 -1.641 3.884 1.00 0.00 C ATOM 0 H ILE A 55 -1.295 -0.278 1.623 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.413 1.235 4.137 1.00 0.00 H new ATOM 0 HB ILE A 55 0.615 0.217 4.953 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.670 -1.510 2.457 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.609 -0.040 2.628 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.078 -2.128 5.254 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.448 -1.008 5.446 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.266 -1.942 3.942 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.965 -2.010 3.146 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.766 -0.991 4.592 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.813 -2.484 4.418 1.00 0.00 H new ATOM 840 N HIS A 56 0.902 2.434 3.408 1.00 0.00 N ATOM 841 CA HIS A 56 1.794 3.426 2.818 1.00 0.00 C ATOM 842 C HIS A 56 3.101 2.781 2.367 1.00 0.00 C ATOM 843 O HIS A 56 3.558 1.801 2.956 1.00 0.00 O ATOM 844 CB HIS A 56 2.082 4.543 3.821 1.00 0.00 C ATOM 845 CG HIS A 56 0.874 5.354 4.178 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.143 4.877 4.977 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.526 6.618 3.841 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.067 5.811 5.114 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.685 6.879 4.435 1.00 0.00 N ATOM 0 H HIS A 56 0.974 2.353 4.422 1.00 0.00 H new ATOM 0 HA HIS A 56 1.299 3.851 1.945 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.498 4.106 4.729 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.844 5.204 3.408 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.094 7.295 3.221 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.980 5.718 5.684 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.204 7.754 4.364 1.00 0.00 H new ATOM 857 N LYS A 57 3.698 3.337 1.318 1.00 0.00 N ATOM 858 CA LYS A 57 4.953 2.818 0.787 1.00 0.00 C ATOM 859 C LYS A 57 5.997 2.685 1.892 1.00 0.00 C ATOM 860 O LYS A 57 6.893 1.844 1.815 1.00 0.00 O ATOM 861 CB LYS A 57 5.480 3.734 -0.320 1.00 0.00 C ATOM 862 CG LYS A 57 6.528 3.080 -1.203 1.00 0.00 C ATOM 863 CD LYS A 57 7.493 4.104 -1.775 1.00 0.00 C ATOM 864 CE LYS A 57 8.683 4.324 -0.853 1.00 0.00 C ATOM 865 NZ LYS A 57 9.557 3.121 -0.778 1.00 0.00 N ATOM 0 H LYS A 57 3.332 4.148 0.818 1.00 0.00 H new ATOM 0 HA LYS A 57 4.762 1.829 0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.644 4.057 -0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.906 4.629 0.133 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.082 2.340 -0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.038 2.546 -2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.844 3.769 -2.751 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.972 5.049 -1.931 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.265 5.174 -1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.327 4.577 0.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.518 3.407 -0.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.176 2.459 -0.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.588 2.656 -1.708 1.00 0.00 H new ATOM 879 N LYS A 58 5.875 3.519 2.919 1.00 0.00 N ATOM 880 CA LYS A 58 6.806 3.493 4.040 1.00 0.00 C ATOM 881 C LYS A 58 6.317 2.546 5.131 1.00 0.00 C ATOM 882 O LYS A 58 7.115 1.975 5.875 1.00 0.00 O ATOM 883 CB LYS A 58 6.985 4.900 4.614 1.00 0.00 C ATOM 884 CG LYS A 58 5.692 5.522 5.115 1.00 0.00 C ATOM 885 CD LYS A 58 5.956 6.590 6.163 1.00 0.00 C ATOM 886 CE LYS A 58 6.010 5.997 7.563 1.00 0.00 C ATOM 887 NZ LYS A 58 6.422 7.007 8.577 1.00 0.00 N ATOM 0 H LYS A 58 5.140 4.222 2.998 1.00 0.00 H new ATOM 0 HA LYS A 58 7.767 3.132 3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.701 4.860 5.435 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.415 5.544 3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.149 5.960 4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.054 4.746 5.538 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.898 7.092 5.943 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.173 7.347 6.117 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.031 5.597 7.826 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.710 5.162 7.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.447 6.564 9.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.367 7.371 8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.740 7.792 8.582 1.00 0.00 H new ATOM 901 N CYS A 59 5.002 2.384 5.221 1.00 0.00 N ATOM 902 CA CYS A 59 4.406 1.505 6.220 1.00 0.00 C ATOM 903 C CYS A 59 4.737 0.045 5.928 1.00 0.00 C ATOM 904 O CYS A 59 4.645 -0.811 6.808 1.00 0.00 O ATOM 905 CB CYS A 59 2.888 1.697 6.259 1.00 0.00 C ATOM 906 SG CYS A 59 2.350 3.185 7.161 1.00 0.00 S ATOM 0 H CYS A 59 4.328 2.850 4.614 1.00 0.00 H new ATOM 0 HA CYS A 59 4.824 1.766 7.192 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.513 1.749 5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.433 0.821 6.721 1.00 0.00 H new ATOM 0 HG CYS A 59 1.398 3.773 6.499 1.00 0.00 H new ATOM 911 N ILE A 60 5.124 -0.232 4.688 1.00 0.00 N ATOM 912 CA ILE A 60 5.470 -1.587 4.279 1.00 0.00 C ATOM 913 C ILE A 60 6.620 -2.137 5.117 1.00 0.00 C ATOM 914 O ILE A 60 6.593 -3.291 5.546 1.00 0.00 O ATOM 915 CB ILE A 60 5.862 -1.645 2.791 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.511 -3.011 2.200 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.347 -1.355 2.623 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.631 -3.067 0.694 1.00 0.00 C ATOM 0 H ILE A 60 5.206 0.465 3.948 1.00 0.00 H new ATOM 0 HA ILE A 60 4.582 -2.199 4.436 1.00 0.00 H new ATOM 0 HB ILE A 60 5.299 -0.883 2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.165 -3.766 2.637 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.491 -3.270 2.485 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.609 -1.400 1.566 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.570 -0.361 3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.927 -2.097 3.172 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.367 -4.065 0.345 1.00 0.00 H new ATOM 0 HD12 ILE A 60 4.956 -2.336 0.248 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.656 -2.840 0.402 1.00 0.00 H new ATOM 930 N ASP A 61 7.627 -1.302 5.349 1.00 0.00 N ATOM 931 CA ASP A 61 8.786 -1.703 6.140 1.00 0.00 C ATOM 932 C ASP A 61 8.460 -1.682 7.630 1.00 0.00 C ATOM 933 O ASP A 61 9.307 -1.995 8.466 1.00 0.00 O ATOM 934 CB ASP A 61 9.971 -0.780 5.851 1.00 0.00 C ATOM 935 CG ASP A 61 10.409 -0.837 4.400 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.754 -1.940 3.927 1.00 0.00 O ATOM 937 OD2 ASP A 61 10.404 0.221 3.738 1.00 0.00 O ATOM 0 H ASP A 61 7.665 -0.344 5.001 1.00 0.00 H new ATOM 0 HA ASP A 61 9.052 -2.722 5.859 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.700 0.245 6.106 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.808 -1.057 6.491 1.00 0.00 H new ATOM 942 N LYS A 62 7.227 -1.310 7.956 1.00 0.00 N ATOM 943 CA LYS A 62 6.788 -1.248 9.344 1.00 0.00 C ATOM 944 C LYS A 62 5.927 -2.457 9.698 1.00 0.00 C ATOM 945 O LYS A 62 5.836 -2.847 10.862 1.00 0.00 O ATOM 946 CB LYS A 62 6.002 0.041 9.596 1.00 0.00 C ATOM 947 CG LYS A 62 6.797 1.303 9.307 1.00 0.00 C ATOM 948 CD LYS A 62 7.544 1.787 10.538 1.00 0.00 C ATOM 949 CE LYS A 62 6.608 2.462 11.528 1.00 0.00 C ATOM 950 NZ LYS A 62 6.161 3.799 11.047 1.00 0.00 N ATOM 0 H LYS A 62 6.513 -1.047 7.276 1.00 0.00 H new ATOM 0 HA LYS A 62 7.674 -1.256 9.979 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.105 0.037 8.977 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.672 0.059 10.635 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.507 1.111 8.502 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.124 2.086 8.958 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.038 0.944 11.020 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.325 2.486 10.239 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.738 1.827 11.696 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.113 2.572 12.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.711 4.317 11.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.982 4.336 10.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.477 3.679 10.273 1.00 0.00 H new ATOM 964 N ILE A 63 5.299 -3.046 8.686 1.00 0.00 N ATOM 965 CA ILE A 63 4.448 -4.212 8.890 1.00 0.00 C ATOM 966 C ILE A 63 5.127 -5.237 9.792 1.00 0.00 C ATOM 967 O ILE A 63 6.348 -5.395 9.759 1.00 0.00 O ATOM 968 CB ILE A 63 4.083 -4.883 7.553 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.146 -3.984 6.745 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.442 -6.241 7.801 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.910 -4.471 5.333 1.00 0.00 C ATOM 0 H ILE A 63 5.363 -2.735 7.717 1.00 0.00 H new ATOM 0 HA ILE A 63 3.536 -3.857 9.370 1.00 0.00 H new ATOM 0 HB ILE A 63 4.996 -5.033 6.977 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.189 -3.914 7.261 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.563 -2.978 6.709 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.189 -6.704 6.847 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.141 -6.880 8.340 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.536 -6.113 8.393 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.236 -3.785 4.819 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.860 -4.514 4.800 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.464 -5.465 5.361 1.00 0.00 H new