USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 214 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 36 CYS SG : rot -143:sc= -0.0754 USER MOD Set 1.2: A 39 CYS SG : rot -130:sc= -4.95! USER MOD Set 1.3: A 44 HIS : no HE2:sc= -7.09! C(o=-12!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= -1.14 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0503 X(o=-10,f=-10) USER MOD Set 2.3: A 18 CYS SG : rot -61:sc= -2.64 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -6.31! C(o=-10!,f=-15!) USER MOD Set 2.5: A 28 CYS SG : rot -130:sc= -0.107 USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= 0.782 (180deg=0.495) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc=-0.00968 X(o=-0.0097,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.266 K(o=-0.27,f=-2) USER MOD Single : A 46 MET CE :methyl -147:sc= -2.68 (180deg=-7.8!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 9.343 -16.340 -6.873 1.00 1.00 N ATOM 210 CA VAL A 13 9.337 -15.933 -8.268 1.00 1.00 C ATOM 211 C VAL A 13 10.542 -16.551 -8.980 1.00 1.00 C ATOM 212 O VAL A 13 11.272 -17.348 -8.394 1.00 1.00 O ATOM 213 CB VAL A 13 9.300 -14.407 -8.368 1.00 1.00 C ATOM 214 CG1 VAL A 13 8.125 -13.833 -7.574 1.00 1.00 C ATOM 215 CG2 VAL A 13 10.625 -13.795 -7.907 1.00 1.00 C ATOM 0 HA VAL A 13 8.441 -16.299 -8.769 1.00 1.00 H new ATOM 0 HB VAL A 13 9.156 -14.144 -9.416 1.00 1.00 H new ATOM 0 HG11 VAL A 13 8.122 -12.747 -7.662 1.00 1.00 H new ATOM 0 HG12 VAL A 13 7.190 -14.231 -7.968 1.00 1.00 H new ATOM 0 HG13 VAL A 13 8.224 -14.112 -6.525 1.00 1.00 H new ATOM 0 HG21 VAL A 13 10.572 -12.709 -7.988 1.00 1.00 H new ATOM 0 HG22 VAL A 13 10.813 -14.073 -6.870 1.00 1.00 H new ATOM 0 HG23 VAL A 13 11.435 -14.167 -8.534 1.00 1.00 H new ATOM 225 N LYS A 14 10.712 -16.159 -10.234 1.00 1.00 N ATOM 226 CA LYS A 14 11.816 -16.664 -11.033 1.00 1.00 C ATOM 227 C LYS A 14 12.266 -15.582 -12.016 1.00 1.00 C ATOM 228 O LYS A 14 11.443 -14.832 -12.539 1.00 1.00 O ATOM 229 CB LYS A 14 11.431 -17.984 -11.705 1.00 1.00 C ATOM 230 CG LYS A 14 10.648 -17.734 -12.995 1.00 1.00 C ATOM 231 CD LYS A 14 11.545 -17.904 -14.223 1.00 1.00 C ATOM 232 CE LYS A 14 11.663 -19.378 -14.616 1.00 1.00 C ATOM 233 NZ LYS A 14 11.776 -19.516 -16.085 1.00 1.00 N ATOM 0 H LYS A 14 10.104 -15.498 -10.717 1.00 1.00 H new ATOM 0 HA LYS A 14 12.672 -16.894 -10.398 1.00 1.00 H new ATOM 0 HB2 LYS A 14 12.330 -18.559 -11.927 1.00 1.00 H new ATOM 0 HB3 LYS A 14 10.830 -18.583 -11.021 1.00 1.00 H new ATOM 0 HG2 LYS A 14 9.808 -18.427 -13.055 1.00 1.00 H new ATOM 0 HG3 LYS A 14 10.230 -16.727 -12.982 1.00 1.00 H new ATOM 0 HD2 LYS A 14 11.137 -17.333 -15.057 1.00 1.00 H new ATOM 0 HD3 LYS A 14 12.535 -17.499 -14.013 1.00 1.00 H new ATOM 0 HE2 LYS A 14 12.536 -19.820 -14.135 1.00 1.00 H new ATOM 0 HE3 LYS A 14 10.791 -19.926 -14.259 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 11.454 -20.463 -16.371 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 11.186 -18.795 -16.548 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 12.768 -19.387 -16.370 1.00 1.00 H new ATOM 246 N CYS A 15 13.571 -15.533 -12.237 1.00 1.00 N ATOM 247 CA CYS A 15 14.141 -14.555 -13.148 1.00 1.00 C ATOM 248 C CYS A 15 14.090 -15.131 -14.564 1.00 1.00 C ATOM 249 O CYS A 15 14.753 -16.124 -14.859 1.00 1.00 O ATOM 250 CB CYS A 15 15.563 -14.164 -12.741 1.00 1.00 C ATOM 251 SG CYS A 15 16.221 -12.907 -13.897 1.00 1.00 S ATOM 0 H CYS A 15 14.251 -16.155 -11.800 1.00 1.00 H new ATOM 0 HA CYS A 15 13.557 -13.635 -13.110 1.00 1.00 H new ATOM 0 HB2 CYS A 15 15.564 -13.771 -11.724 1.00 1.00 H new ATOM 0 HB3 CYS A 15 16.206 -15.044 -12.743 1.00 1.00 H new ATOM 0 HG CYS A 15 17.167 -12.233 -13.313 1.00 1.00 H new ATOM 256 N PHE A 16 13.296 -14.482 -15.404 1.00 1.00 N ATOM 257 CA PHE A 16 13.150 -14.917 -16.782 1.00 1.00 C ATOM 258 C PHE A 16 14.243 -14.314 -17.667 1.00 1.00 C ATOM 259 O PHE A 16 14.166 -14.387 -18.892 1.00 1.00 O ATOM 260 CB PHE A 16 11.786 -14.420 -17.266 1.00 1.00 C ATOM 261 CG PHE A 16 10.606 -15.253 -16.763 1.00 1.00 C ATOM 262 CD1 PHE A 16 10.462 -16.544 -17.167 1.00 1.00 C ATOM 263 CD2 PHE A 16 9.700 -14.703 -15.910 1.00 1.00 C ATOM 264 CE1 PHE A 16 9.366 -17.317 -16.700 1.00 1.00 C ATOM 265 CE2 PHE A 16 8.604 -15.476 -15.443 1.00 1.00 C ATOM 266 CZ PHE A 16 8.461 -16.767 -15.847 1.00 1.00 C ATOM 0 H PHE A 16 12.748 -13.659 -15.156 1.00 1.00 H new ATOM 0 HA PHE A 16 13.232 -16.002 -16.840 1.00 1.00 H new ATOM 0 HB2 PHE A 16 11.652 -13.387 -16.944 1.00 1.00 H new ATOM 0 HB3 PHE A 16 11.777 -14.418 -18.356 1.00 1.00 H new ATOM 0 HD1 PHE A 16 11.182 -16.981 -17.843 1.00 1.00 H new ATOM 0 HD2 PHE A 16 9.814 -13.678 -15.588 1.00 1.00 H new ATOM 0 HE1 PHE A 16 9.251 -18.341 -17.022 1.00 1.00 H new ATOM 0 HE2 PHE A 16 7.884 -15.039 -14.767 1.00 1.00 H new ATOM 0 HZ PHE A 16 7.629 -17.355 -15.490 1.00 1.00 H new ATOM 276 N ASN A 17 15.235 -13.730 -17.011 1.00 1.00 N ATOM 277 CA ASN A 17 16.342 -13.114 -17.722 1.00 1.00 C ATOM 278 C ASN A 17 17.559 -14.040 -17.664 1.00 1.00 C ATOM 279 O ASN A 17 18.249 -14.227 -18.665 1.00 1.00 O ATOM 280 CB ASN A 17 16.733 -11.780 -17.083 1.00 1.00 C ATOM 281 CG ASN A 17 17.593 -10.947 -18.035 1.00 1.00 C ATOM 282 OD1 ASN A 17 17.104 -10.152 -18.821 1.00 1.00 O ATOM 283 ND2 ASN A 17 18.899 -11.172 -17.922 1.00 1.00 N ATOM 0 H ASN A 17 15.295 -13.670 -15.995 1.00 1.00 H new ATOM 0 HA ASN A 17 16.027 -12.943 -18.751 1.00 1.00 H new ATOM 0 HB2 ASN A 17 15.835 -11.223 -16.817 1.00 1.00 H new ATOM 0 HB3 ASN A 17 17.280 -11.962 -16.158 1.00 1.00 H new ATOM 0 HD21 ASN A 17 19.557 -10.665 -18.514 1.00 1.00 H new ATOM 0 HD22 ASN A 17 19.243 -11.851 -17.243 1.00 1.00 H new ATOM 290 N CYS A 18 17.784 -14.595 -16.482 1.00 1.00 N ATOM 291 CA CYS A 18 18.905 -15.497 -16.281 1.00 1.00 C ATOM 292 C CYS A 18 18.359 -16.920 -16.151 1.00 1.00 C ATOM 293 O CYS A 18 18.963 -17.869 -16.650 1.00 1.00 O ATOM 294 CB CYS A 18 19.744 -15.095 -15.066 1.00 1.00 C ATOM 295 SG CYS A 18 18.674 -14.940 -13.590 1.00 1.00 S ATOM 0 H CYS A 18 17.209 -14.437 -15.654 1.00 1.00 H new ATOM 0 HA CYS A 18 19.576 -15.443 -17.138 1.00 1.00 H new ATOM 0 HB2 CYS A 18 20.519 -15.840 -14.887 1.00 1.00 H new ATOM 0 HB3 CYS A 18 20.250 -14.149 -15.260 1.00 1.00 H new ATOM 0 HG CYS A 18 17.784 -14.015 -13.795 1.00 1.00 H new ATOM 300 N GLY A 19 17.222 -17.025 -15.478 1.00 1.00 N ATOM 301 CA GLY A 19 16.588 -18.317 -15.276 1.00 1.00 C ATOM 302 C GLY A 19 16.866 -18.850 -13.869 1.00 1.00 C ATOM 303 O GLY A 19 16.835 -20.058 -13.642 1.00 1.00 O ATOM 0 H GLY A 19 16.724 -16.236 -15.066 1.00 1.00 H new ATOM 0 HA2 GLY A 19 15.513 -18.226 -15.428 1.00 1.00 H new ATOM 0 HA3 GLY A 19 16.956 -19.027 -16.017 1.00 1.00 H new ATOM 307 N LYS A 20 17.131 -17.922 -12.961 1.00 1.00 N ATOM 308 CA LYS A 20 17.414 -18.284 -11.582 1.00 1.00 C ATOM 309 C LYS A 20 16.175 -18.018 -10.725 1.00 1.00 C ATOM 310 O LYS A 20 15.680 -16.893 -10.675 1.00 1.00 O ATOM 311 CB LYS A 20 18.671 -17.565 -11.087 1.00 1.00 C ATOM 312 CG LYS A 20 19.604 -18.532 -10.355 1.00 1.00 C ATOM 313 CD LYS A 20 20.367 -19.412 -11.347 1.00 1.00 C ATOM 314 CE LYS A 20 21.872 -19.146 -11.271 1.00 1.00 C ATOM 315 NZ LYS A 20 22.565 -19.755 -12.428 1.00 1.00 N ATOM 0 H LYS A 20 17.156 -16.921 -13.153 1.00 1.00 H new ATOM 0 HA LYS A 20 17.633 -19.349 -11.504 1.00 1.00 H new ATOM 0 HB2 LYS A 20 19.195 -17.118 -11.932 1.00 1.00 H new ATOM 0 HB3 LYS A 20 18.389 -16.751 -10.420 1.00 1.00 H new ATOM 0 HG2 LYS A 20 20.310 -17.970 -9.744 1.00 1.00 H new ATOM 0 HG3 LYS A 20 19.025 -19.159 -9.677 1.00 1.00 H new ATOM 0 HD2 LYS A 20 20.169 -20.462 -11.134 1.00 1.00 H new ATOM 0 HD3 LYS A 20 20.011 -19.219 -12.359 1.00 1.00 H new ATOM 0 HE2 LYS A 20 22.057 -18.072 -11.253 1.00 1.00 H new ATOM 0 HE3 LYS A 20 22.273 -19.554 -10.343 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 23.585 -19.565 -12.361 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 22.403 -20.782 -12.428 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 22.194 -19.346 -13.309 1.00 1.00 H new ATOM 328 N GLU A 21 15.710 -19.072 -10.071 1.00 1.00 N ATOM 329 CA GLU A 21 14.538 -18.966 -9.219 1.00 1.00 C ATOM 330 C GLU A 21 14.880 -18.201 -7.939 1.00 1.00 C ATOM 331 O GLU A 21 15.875 -18.499 -7.281 1.00 1.00 O ATOM 332 CB GLU A 21 13.969 -20.349 -8.895 1.00 1.00 C ATOM 333 CG GLU A 21 14.989 -21.197 -8.132 1.00 1.00 C ATOM 334 CD GLU A 21 14.371 -22.521 -7.678 1.00 1.00 C ATOM 335 OE1 GLU A 21 13.918 -22.631 -6.528 1.00 1.00 O ATOM 336 OE2 GLU A 21 14.370 -23.456 -8.566 1.00 1.00 O ATOM 0 H GLU A 21 16.124 -20.003 -10.114 1.00 1.00 H new ATOM 0 HA GLU A 21 13.770 -18.410 -9.758 1.00 1.00 H new ATOM 0 HB2 GLU A 21 13.062 -20.243 -8.300 1.00 1.00 H new ATOM 0 HB3 GLU A 21 13.687 -20.856 -9.818 1.00 1.00 H new ATOM 0 HG2 GLU A 21 15.852 -21.394 -8.768 1.00 1.00 H new ATOM 0 HG3 GLU A 21 15.351 -20.644 -7.265 1.00 1.00 H new ATOM 344 N GLY A 22 14.035 -17.230 -7.624 1.00 1.00 N ATOM 345 CA GLY A 22 14.235 -16.420 -6.435 1.00 1.00 C ATOM 346 C GLY A 22 13.994 -14.939 -6.734 1.00 1.00 C ATOM 347 O GLY A 22 13.327 -14.247 -5.965 1.00 1.00 O ATOM 0 H GLY A 22 13.210 -16.986 -8.172 1.00 1.00 H new ATOM 0 HA2 GLY A 22 13.558 -16.751 -5.647 1.00 1.00 H new ATOM 0 HA3 GLY A 22 15.250 -16.559 -6.062 1.00 1.00 H new ATOM 351 N HIS A 23 14.549 -14.495 -7.852 1.00 1.00 N ATOM 352 CA HIS A 23 14.403 -13.109 -8.261 1.00 1.00 C ATOM 353 C HIS A 23 13.684 -13.045 -9.610 1.00 1.00 C ATOM 354 O HIS A 23 13.391 -14.078 -10.211 1.00 1.00 O ATOM 355 CB HIS A 23 15.759 -12.401 -8.278 1.00 1.00 C ATOM 356 CG HIS A 23 16.638 -12.784 -9.445 1.00 1.00 C ATOM 357 ND1 HIS A 23 17.314 -13.990 -9.511 1.00 1.00 N ATOM 358 CD2 HIS A 23 16.942 -12.110 -10.591 1.00 1.00 C ATOM 359 CE1 HIS A 23 17.992 -14.028 -10.648 1.00 1.00 C ATOM 360 NE2 HIS A 23 17.761 -12.862 -11.316 1.00 1.00 N ATOM 0 H HIS A 23 15.101 -15.071 -8.488 1.00 1.00 H new ATOM 0 HA HIS A 23 13.789 -12.575 -7.535 1.00 1.00 H new ATOM 0 HB2 HIS A 23 15.594 -11.324 -8.299 1.00 1.00 H new ATOM 0 HB3 HIS A 23 16.286 -12.625 -7.351 1.00 1.00 H new ATOM 0 HD1 HIS A 23 17.293 -14.725 -8.804 1.00 1.00 H new ATOM 0 HD2 HIS A 23 16.578 -11.130 -10.863 1.00 1.00 H new ATOM 0 HE1 HIS A 23 18.618 -14.840 -10.987 1.00 1.00 H new ATOM 368 N ILE A 24 13.421 -11.823 -10.048 1.00 1.00 N ATOM 369 CA ILE A 24 12.743 -11.611 -11.315 1.00 1.00 C ATOM 370 C ILE A 24 13.691 -10.902 -12.284 1.00 1.00 C ATOM 371 O ILE A 24 14.752 -10.427 -11.884 1.00 1.00 O ATOM 372 CB ILE A 24 11.420 -10.873 -11.098 1.00 1.00 C ATOM 373 CG1 ILE A 24 11.628 -9.613 -10.254 1.00 1.00 C ATOM 374 CG2 ILE A 24 10.367 -11.802 -10.491 1.00 1.00 C ATOM 375 CD1 ILE A 24 10.336 -8.798 -10.159 1.00 1.00 C ATOM 0 H ILE A 24 13.666 -10.969 -9.547 1.00 1.00 H new ATOM 0 HA ILE A 24 12.478 -12.566 -11.769 1.00 1.00 H new ATOM 0 HB ILE A 24 11.044 -10.552 -12.069 1.00 1.00 H new ATOM 0 HG12 ILE A 24 11.961 -9.891 -9.254 1.00 1.00 H new ATOM 0 HG13 ILE A 24 12.416 -9.002 -10.694 1.00 1.00 H new ATOM 0 HG21 ILE A 24 9.437 -11.253 -10.347 1.00 1.00 H new ATOM 0 HG22 ILE A 24 10.192 -12.642 -11.163 1.00 1.00 H new ATOM 0 HG23 ILE A 24 10.721 -12.174 -9.530 1.00 1.00 H new ATOM 0 HD11 ILE A 24 10.511 -7.908 -9.554 1.00 1.00 H new ATOM 0 HD12 ILE A 24 10.019 -8.501 -11.159 1.00 1.00 H new ATOM 0 HD13 ILE A 24 9.557 -9.404 -9.696 1.00 1.00 H new ATOM 387 N ALA A 25 13.273 -10.853 -13.541 1.00 1.00 N ATOM 388 CA ALA A 25 14.071 -10.210 -14.570 1.00 1.00 C ATOM 389 C ALA A 25 14.238 -8.727 -14.229 1.00 1.00 C ATOM 390 O ALA A 25 15.289 -8.142 -14.485 1.00 1.00 O ATOM 391 CB ALA A 25 13.414 -10.424 -15.935 1.00 1.00 C ATOM 0 H ALA A 25 12.392 -11.248 -13.869 1.00 1.00 H new ATOM 0 HA ALA A 25 15.066 -10.652 -14.615 1.00 1.00 H new ATOM 0 HB1 ALA A 25 14.013 -9.941 -16.707 1.00 1.00 H new ATOM 0 HB2 ALA A 25 13.346 -11.492 -16.143 1.00 1.00 H new ATOM 0 HB3 ALA A 25 12.413 -9.992 -15.929 1.00 1.00 H new ATOM 397 N LYS A 26 13.184 -8.163 -13.657 1.00 1.00 N ATOM 398 CA LYS A 26 13.200 -6.760 -13.278 1.00 1.00 C ATOM 399 C LYS A 26 14.183 -6.560 -12.123 1.00 1.00 C ATOM 400 O LYS A 26 14.627 -5.441 -11.868 1.00 1.00 O ATOM 401 CB LYS A 26 11.783 -6.271 -12.973 1.00 1.00 C ATOM 402 CG LYS A 26 11.754 -4.752 -12.793 1.00 1.00 C ATOM 403 CD LYS A 26 11.032 -4.076 -13.961 1.00 1.00 C ATOM 404 CE LYS A 26 9.514 -4.178 -13.800 1.00 1.00 C ATOM 405 NZ LYS A 26 8.976 -2.955 -13.165 1.00 1.00 N ATOM 0 H LYS A 26 12.314 -8.652 -13.447 1.00 1.00 H new ATOM 0 HA LYS A 26 13.552 -6.145 -14.106 1.00 1.00 H new ATOM 0 HB2 LYS A 26 11.113 -6.558 -13.784 1.00 1.00 H new ATOM 0 HB3 LYS A 26 11.414 -6.755 -12.069 1.00 1.00 H new ATOM 0 HG2 LYS A 26 11.253 -4.502 -11.858 1.00 1.00 H new ATOM 0 HG3 LYS A 26 12.773 -4.371 -12.721 1.00 1.00 H new ATOM 0 HD2 LYS A 26 11.326 -3.028 -14.017 1.00 1.00 H new ATOM 0 HD3 LYS A 26 11.334 -4.542 -14.899 1.00 1.00 H new ATOM 0 HE2 LYS A 26 9.048 -4.324 -14.775 1.00 1.00 H new ATOM 0 HE3 LYS A 26 9.265 -5.049 -13.194 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 7.945 -3.042 -13.064 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 9.407 -2.833 -12.227 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 9.197 -2.130 -13.758 1.00 1.00 H new ATOM 418 N ASN A 27 14.493 -7.660 -11.454 1.00 1.00 N ATOM 419 CA ASN A 27 15.414 -7.619 -10.331 1.00 1.00 C ATOM 420 C ASN A 27 16.721 -8.312 -10.724 1.00 1.00 C ATOM 421 O ASN A 27 17.529 -8.655 -9.862 1.00 1.00 O ATOM 422 CB ASN A 27 14.837 -8.351 -9.118 1.00 1.00 C ATOM 423 CG ASN A 27 14.472 -7.366 -8.006 1.00 1.00 C ATOM 424 OD1 ASN A 27 13.314 -7.136 -7.700 1.00 1.00 O ATOM 425 ND2 ASN A 27 15.523 -6.798 -7.420 1.00 1.00 N ATOM 0 H ASN A 27 14.123 -8.586 -11.668 1.00 1.00 H new ATOM 0 HA ASN A 27 15.585 -6.574 -10.073 1.00 1.00 H new ATOM 0 HB2 ASN A 27 13.952 -8.914 -9.415 1.00 1.00 H new ATOM 0 HB3 ASN A 27 15.563 -9.073 -8.745 1.00 1.00 H new ATOM 0 HD21 ASN A 27 15.385 -6.125 -6.666 1.00 1.00 H new ATOM 0 HD22 ASN A 27 16.467 -7.035 -7.725 1.00 1.00 H new ATOM 432 N CYS A 28 16.887 -8.498 -12.025 1.00 1.00 N ATOM 433 CA CYS A 28 18.081 -9.144 -12.542 1.00 1.00 C ATOM 434 C CYS A 28 19.233 -8.138 -12.488 1.00 1.00 C ATOM 435 O CYS A 28 19.220 -7.135 -13.199 1.00 1.00 O ATOM 436 CB CYS A 28 17.864 -9.686 -13.956 1.00 1.00 C ATOM 437 SG CYS A 28 19.233 -10.811 -14.412 1.00 1.00 S ATOM 0 H CYS A 28 16.214 -8.213 -12.737 1.00 1.00 H new ATOM 0 HA CYS A 28 18.325 -10.009 -11.925 1.00 1.00 H new ATOM 0 HB2 CYS A 28 16.913 -10.217 -14.009 1.00 1.00 H new ATOM 0 HB3 CYS A 28 17.809 -8.861 -14.666 1.00 1.00 H new ATOM 0 HG CYS A 28 19.702 -10.474 -15.576 1.00 1.00 H new ATOM 561 N CYS A 36 17.572 -1.161 -28.004 1.00 1.00 N ATOM 562 CA CYS A 36 16.481 -0.613 -28.793 1.00 1.00 C ATOM 563 C CYS A 36 16.551 -1.220 -30.196 1.00 1.00 C ATOM 564 O CYS A 36 17.502 -0.975 -30.936 1.00 1.00 O ATOM 565 CB CYS A 36 16.521 0.916 -28.830 1.00 1.00 C ATOM 566 SG CYS A 36 14.976 1.564 -29.566 1.00 1.00 S ATOM 0 HA CYS A 36 15.529 -0.874 -28.332 1.00 1.00 H new ATOM 0 HB2 CYS A 36 16.646 1.309 -27.821 1.00 1.00 H new ATOM 0 HB3 CYS A 36 17.380 1.252 -29.412 1.00 1.00 H new ATOM 0 HG CYS A 36 15.246 2.607 -30.294 1.00 1.00 H new ATOM 571 N TRP A 37 15.531 -2.002 -30.519 1.00 1.00 N ATOM 572 CA TRP A 37 15.464 -2.646 -31.820 1.00 1.00 C ATOM 573 C TRP A 37 14.702 -1.718 -32.768 1.00 1.00 C ATOM 574 O TRP A 37 14.276 -2.138 -33.843 1.00 1.00 O ATOM 575 CB TRP A 37 14.836 -4.037 -31.711 1.00 1.00 C ATOM 576 CG TRP A 37 15.855 -5.176 -31.647 1.00 1.00 C ATOM 577 CD1 TRP A 37 16.371 -5.762 -30.558 1.00 1.00 C ATOM 578 CD2 TRP A 37 16.465 -5.849 -32.770 1.00 1.00 C ATOM 579 NE1 TRP A 37 17.264 -6.758 -30.895 1.00 1.00 N ATOM 580 CE2 TRP A 37 17.323 -6.813 -32.282 1.00 1.00 C ATOM 581 CE3 TRP A 37 16.296 -5.649 -34.151 1.00 1.00 C ATOM 582 CZ2 TRP A 37 18.080 -7.653 -33.107 1.00 1.00 C ATOM 583 CZ3 TRP A 37 17.060 -6.496 -34.962 1.00 1.00 C ATOM 584 CH2 TRP A 37 17.928 -7.472 -34.487 1.00 1.00 C ATOM 0 H TRP A 37 14.744 -2.204 -29.902 1.00 1.00 H new ATOM 0 HA TRP A 37 16.464 -2.809 -32.222 1.00 1.00 H new ATOM 0 HB2 TRP A 37 14.210 -4.073 -30.820 1.00 1.00 H new ATOM 0 HB3 TRP A 37 14.181 -4.197 -32.567 1.00 1.00 H new ATOM 0 HD1 TRP A 37 16.119 -5.489 -29.544 1.00 1.00 H new ATOM 0 HE1 TRP A 37 17.785 -7.346 -30.245 1.00 1.00 H new ATOM 0 HE3 TRP A 37 15.629 -4.901 -34.554 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 18.745 -8.400 -32.701 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 16.969 -6.383 -36.032 1.00 1.00 H new ATOM 0 HH2 TRP A 37 18.483 -8.088 -35.179 1.00 1.00 H new ATOM 595 N LYS A 38 14.554 -0.475 -32.336 1.00 1.00 N ATOM 596 CA LYS A 38 13.851 0.516 -33.133 1.00 1.00 C ATOM 597 C LYS A 38 14.863 1.494 -33.732 1.00 1.00 C ATOM 598 O LYS A 38 14.775 1.840 -34.909 1.00 1.00 O ATOM 599 CB LYS A 38 12.757 1.193 -32.304 1.00 1.00 C ATOM 600 CG LYS A 38 11.709 1.845 -33.207 1.00 1.00 C ATOM 601 CD LYS A 38 11.294 3.215 -32.666 1.00 1.00 C ATOM 602 CE LYS A 38 9.832 3.516 -33.000 1.00 1.00 C ATOM 603 NZ LYS A 38 9.672 4.935 -33.392 1.00 1.00 N ATOM 0 H LYS A 38 14.909 -0.131 -31.444 1.00 1.00 H new ATOM 0 HA LYS A 38 13.337 0.039 -33.967 1.00 1.00 H new ATOM 0 HB2 LYS A 38 12.278 0.458 -31.658 1.00 1.00 H new ATOM 0 HB3 LYS A 38 13.202 1.947 -31.654 1.00 1.00 H new ATOM 0 HG2 LYS A 38 12.110 1.954 -34.215 1.00 1.00 H new ATOM 0 HG3 LYS A 38 10.834 1.199 -33.280 1.00 1.00 H new ATOM 0 HD2 LYS A 38 11.437 3.242 -31.586 1.00 1.00 H new ATOM 0 HD3 LYS A 38 11.935 3.987 -33.092 1.00 1.00 H new ATOM 0 HE2 LYS A 38 9.497 2.869 -33.810 1.00 1.00 H new ATOM 0 HE3 LYS A 38 9.203 3.298 -32.137 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 8.674 5.123 -33.616 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 9.972 5.548 -32.607 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 10.257 5.132 -34.229 1.00 1.00 H new ATOM 616 N CYS A 39 15.801 1.912 -32.895 1.00 1.00 N ATOM 617 CA CYS A 39 16.829 2.844 -33.327 1.00 1.00 C ATOM 618 C CYS A 39 18.154 2.085 -33.425 1.00 1.00 C ATOM 619 O CYS A 39 19.058 2.500 -34.148 1.00 1.00 O ATOM 620 CB CYS A 39 16.929 4.049 -32.391 1.00 1.00 C ATOM 621 SG CYS A 39 17.275 3.489 -30.683 1.00 1.00 S ATOM 0 H CYS A 39 15.871 1.622 -31.919 1.00 1.00 H new ATOM 0 HA CYS A 39 16.570 3.248 -34.305 1.00 1.00 H new ATOM 0 HB2 CYS A 39 17.720 4.718 -32.730 1.00 1.00 H new ATOM 0 HB3 CYS A 39 15.999 4.617 -32.415 1.00 1.00 H new ATOM 0 HG CYS A 39 16.442 4.058 -29.863 1.00 1.00 H new ATOM 626 N GLY A 40 18.226 0.987 -32.688 1.00 1.00 N ATOM 627 CA GLY A 40 19.426 0.167 -32.683 1.00 1.00 C ATOM 628 C GLY A 40 20.284 0.458 -31.450 1.00 1.00 C ATOM 629 O GLY A 40 21.216 -0.286 -31.149 1.00 1.00 O ATOM 0 H GLY A 40 17.473 0.646 -32.090 1.00 1.00 H new ATOM 0 HA2 GLY A 40 19.150 -0.887 -32.698 1.00 1.00 H new ATOM 0 HA3 GLY A 40 20.005 0.358 -33.587 1.00 1.00 H new ATOM 633 N LYS A 41 19.938 1.541 -30.770 1.00 1.00 N ATOM 634 CA LYS A 41 20.665 1.939 -29.576 1.00 1.00 C ATOM 635 C LYS A 41 20.663 0.783 -28.574 1.00 1.00 C ATOM 636 O LYS A 41 19.672 0.561 -27.879 1.00 1.00 O ATOM 637 CB LYS A 41 20.096 3.243 -29.013 1.00 1.00 C ATOM 638 CG LYS A 41 21.119 3.945 -28.118 1.00 1.00 C ATOM 639 CD LYS A 41 21.535 5.292 -28.713 1.00 1.00 C ATOM 640 CE LYS A 41 22.950 5.673 -28.273 1.00 1.00 C ATOM 641 NZ LYS A 41 23.330 6.990 -28.831 1.00 1.00 N ATOM 0 H LYS A 41 19.164 2.155 -31.023 1.00 1.00 H new ATOM 0 HA LYS A 41 21.707 2.150 -29.816 1.00 1.00 H new ATOM 0 HB2 LYS A 41 19.810 3.903 -29.832 1.00 1.00 H new ATOM 0 HB3 LYS A 41 19.191 3.033 -28.442 1.00 1.00 H new ATOM 0 HG2 LYS A 41 20.695 4.097 -27.125 1.00 1.00 H new ATOM 0 HG3 LYS A 41 21.997 3.311 -27.996 1.00 1.00 H new ATOM 0 HD2 LYS A 41 21.490 5.242 -29.801 1.00 1.00 H new ATOM 0 HD3 LYS A 41 20.833 6.064 -28.400 1.00 1.00 H new ATOM 0 HE2 LYS A 41 23.003 5.704 -27.185 1.00 1.00 H new ATOM 0 HE3 LYS A 41 23.657 4.913 -28.605 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 24.293 7.233 -28.522 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 23.299 6.949 -29.870 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 22.665 7.715 -28.493 1.00 1.00 H new ATOM 654 N GLU A 42 21.783 0.078 -28.530 1.00 1.00 N ATOM 655 CA GLU A 42 21.923 -1.049 -27.624 1.00 1.00 C ATOM 656 C GLU A 42 22.160 -0.556 -26.195 1.00 1.00 C ATOM 657 O GLU A 42 23.237 -0.755 -25.637 1.00 1.00 O ATOM 658 CB GLU A 42 23.050 -1.980 -28.077 1.00 1.00 C ATOM 659 CG GLU A 42 24.399 -1.258 -28.054 1.00 1.00 C ATOM 660 CD GLU A 42 25.170 -1.496 -29.354 1.00 1.00 C ATOM 661 OE1 GLU A 42 25.521 -0.534 -30.052 1.00 1.00 O ATOM 662 OE2 GLU A 42 25.405 -2.735 -29.630 1.00 1.00 O ATOM 0 H GLU A 42 22.603 0.265 -29.107 1.00 1.00 H new ATOM 0 HA GLU A 42 20.995 -1.621 -27.641 1.00 1.00 H new ATOM 0 HB2 GLU A 42 23.089 -2.853 -27.426 1.00 1.00 H new ATOM 0 HB3 GLU A 42 22.845 -2.343 -29.084 1.00 1.00 H new ATOM 0 HG2 GLU A 42 24.241 -0.189 -27.911 1.00 1.00 H new ATOM 0 HG3 GLU A 42 24.989 -1.609 -27.207 1.00 1.00 H new ATOM 670 N GLY A 43 21.135 0.078 -25.645 1.00 1.00 N ATOM 671 CA GLY A 43 21.217 0.601 -24.292 1.00 1.00 C ATOM 672 C GLY A 43 19.846 1.071 -23.801 1.00 1.00 C ATOM 673 O GLY A 43 19.329 0.558 -22.810 1.00 1.00 O ATOM 0 H GLY A 43 20.243 0.241 -26.112 1.00 1.00 H new ATOM 0 HA2 GLY A 43 21.602 -0.169 -23.624 1.00 1.00 H new ATOM 0 HA3 GLY A 43 21.922 1.431 -24.262 1.00 1.00 H new ATOM 677 N HIS A 44 19.297 2.041 -24.517 1.00 1.00 N ATOM 678 CA HIS A 44 17.997 2.586 -24.167 1.00 1.00 C ATOM 679 C HIS A 44 16.895 1.719 -24.781 1.00 1.00 C ATOM 680 O HIS A 44 17.163 0.895 -25.654 1.00 1.00 O ATOM 681 CB HIS A 44 17.894 4.055 -24.579 1.00 1.00 C ATOM 682 CG HIS A 44 17.509 4.263 -26.024 1.00 1.00 C ATOM 683 ND1 HIS A 44 18.257 5.035 -26.896 1.00 1.00 N ATOM 684 CD2 HIS A 44 16.449 3.790 -26.741 1.00 1.00 C ATOM 685 CE1 HIS A 44 17.664 5.022 -28.080 1.00 1.00 C ATOM 686 NE2 HIS A 44 16.544 4.250 -27.983 1.00 1.00 N ATOM 0 H HIS A 44 19.729 2.464 -25.338 1.00 1.00 H new ATOM 0 HA HIS A 44 17.869 2.563 -23.085 1.00 1.00 H new ATOM 0 HB2 HIS A 44 17.159 4.549 -23.943 1.00 1.00 H new ATOM 0 HB3 HIS A 44 18.852 4.541 -24.396 1.00 1.00 H new ATOM 0 HD1 HIS A 44 19.119 5.530 -26.666 1.00 1.00 H new ATOM 0 HD2 HIS A 44 15.666 3.150 -26.363 1.00 1.00 H new ATOM 0 HE1 HIS A 44 18.007 5.533 -28.967 1.00 1.00 H new ATOM 694 N GLN A 45 15.679 1.936 -24.301 1.00 1.00 N ATOM 695 CA GLN A 45 14.536 1.185 -24.792 1.00 1.00 C ATOM 696 C GLN A 45 13.477 2.137 -25.353 1.00 1.00 C ATOM 697 O GLN A 45 13.673 3.351 -25.364 1.00 1.00 O ATOM 698 CB GLN A 45 13.949 0.298 -23.692 1.00 1.00 C ATOM 699 CG GLN A 45 14.817 -0.941 -23.466 1.00 1.00 C ATOM 700 CD GLN A 45 14.696 -1.917 -24.638 1.00 1.00 C ATOM 701 OE1 GLN A 45 13.847 -1.785 -25.503 1.00 1.00 O ATOM 702 NE2 GLN A 45 15.590 -2.902 -24.616 1.00 1.00 N ATOM 0 H GLN A 45 15.461 2.621 -23.577 1.00 1.00 H new ATOM 0 HA GLN A 45 14.873 0.533 -25.597 1.00 1.00 H new ATOM 0 HB2 GLN A 45 13.871 0.866 -22.765 1.00 1.00 H new ATOM 0 HB3 GLN A 45 12.939 -0.006 -23.966 1.00 1.00 H new ATOM 0 HG2 GLN A 45 15.858 -0.642 -23.343 1.00 1.00 H new ATOM 0 HG3 GLN A 45 14.516 -1.437 -22.543 1.00 1.00 H new ATOM 0 HE21 GLN A 45 16.274 -2.953 -23.861 1.00 1.00 H new ATOM 0 HE22 GLN A 45 15.591 -3.606 -25.354 1.00 1.00 H new ATOM 711 N MET A 46 12.379 1.549 -25.804 1.00 1.00 N ATOM 712 CA MET A 46 11.289 2.330 -26.364 1.00 1.00 C ATOM 713 C MET A 46 10.734 3.315 -25.334 1.00 1.00 C ATOM 714 O MET A 46 10.394 4.448 -25.672 1.00 1.00 O ATOM 715 CB MET A 46 10.173 1.390 -26.826 1.00 1.00 C ATOM 716 CG MET A 46 8.990 2.180 -27.389 1.00 1.00 C ATOM 717 SD MET A 46 9.116 2.286 -29.166 1.00 1.00 S ATOM 718 CE MET A 46 10.204 3.694 -29.316 1.00 1.00 C ATOM 0 H MET A 46 12.221 0.541 -25.793 1.00 1.00 H new ATOM 0 HA MET A 46 11.672 2.898 -27.212 1.00 1.00 H new ATOM 0 HB2 MET A 46 10.557 0.711 -27.587 1.00 1.00 H new ATOM 0 HB3 MET A 46 9.840 0.776 -25.989 1.00 1.00 H new ATOM 0 HG2 MET A 46 8.054 1.696 -27.111 1.00 1.00 H new ATOM 0 HG3 MET A 46 8.972 3.181 -26.957 1.00 1.00 H new ATOM 0 HE1 MET A 46 9.952 4.255 -30.216 1.00 1.00 H new ATOM 0 HE2 MET A 46 10.089 4.337 -28.444 1.00 1.00 H new ATOM 0 HE3 MET A 46 11.237 3.351 -29.380 1.00 1.00 H new ATOM 728 N LYS A 47 10.658 2.847 -24.097 1.00 1.00 N ATOM 729 CA LYS A 47 10.149 3.672 -23.014 1.00 1.00 C ATOM 730 C LYS A 47 11.100 4.849 -22.785 1.00 1.00 C ATOM 731 O LYS A 47 10.713 5.860 -22.202 1.00 1.00 O ATOM 732 CB LYS A 47 9.906 2.826 -21.763 1.00 1.00 C ATOM 733 CG LYS A 47 8.834 3.458 -20.873 1.00 1.00 C ATOM 734 CD LYS A 47 8.389 2.487 -19.777 1.00 1.00 C ATOM 735 CE LYS A 47 7.029 2.892 -19.205 1.00 1.00 C ATOM 736 NZ LYS A 47 6.793 2.221 -17.907 1.00 1.00 N ATOM 0 H LYS A 47 10.940 1.907 -23.820 1.00 1.00 H new ATOM 0 HA LYS A 47 9.179 4.092 -23.279 1.00 1.00 H new ATOM 0 HB2 LYS A 47 9.597 1.822 -22.053 1.00 1.00 H new ATOM 0 HB3 LYS A 47 10.835 2.724 -21.202 1.00 1.00 H new ATOM 0 HG2 LYS A 47 9.223 4.370 -20.420 1.00 1.00 H new ATOM 0 HG3 LYS A 47 7.975 3.745 -21.480 1.00 1.00 H new ATOM 0 HD2 LYS A 47 8.331 1.477 -20.183 1.00 1.00 H new ATOM 0 HD3 LYS A 47 9.132 2.468 -18.980 1.00 1.00 H new ATOM 0 HE2 LYS A 47 6.990 3.973 -19.075 1.00 1.00 H new ATOM 0 HE3 LYS A 47 6.239 2.627 -19.907 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 5.866 2.506 -17.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 6.810 1.190 -18.041 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 7.537 2.495 -17.234 1.00 1.00 H new ATOM 749 N ASP A 48 12.326 4.677 -23.257 1.00 1.00 N ATOM 750 CA ASP A 48 13.336 5.712 -23.111 1.00 1.00 C ATOM 751 C ASP A 48 13.835 6.131 -24.495 1.00 1.00 C ATOM 752 O ASP A 48 14.887 6.756 -24.617 1.00 1.00 O ATOM 753 CB ASP A 48 14.536 5.202 -22.311 1.00 1.00 C ATOM 754 CG ASP A 48 14.289 5.035 -20.810 1.00 1.00 C ATOM 755 OD1 ASP A 48 14.702 5.876 -19.997 1.00 1.00 O ATOM 756 OD2 ASP A 48 13.633 3.974 -20.480 1.00 1.00 O ATOM 0 H ASP A 48 12.643 3.837 -23.741 1.00 1.00 H new ATOM 0 HA ASP A 48 12.883 6.553 -22.586 1.00 1.00 H new ATOM 0 HB2 ASP A 48 14.846 4.241 -22.722 1.00 1.00 H new ATOM 0 HB3 ASP A 48 15.368 5.892 -22.452 1.00 1.00 H new ATOM 762 N CYS A 49 13.055 5.769 -25.504 1.00 1.00 N ATOM 763 CA CYS A 49 13.405 6.100 -26.875 1.00 1.00 C ATOM 764 C CYS A 49 12.810 7.471 -27.205 1.00 1.00 C ATOM 765 O CYS A 49 11.595 7.609 -27.338 1.00 1.00 O ATOM 766 CB CYS A 49 12.933 5.023 -27.854 1.00 1.00 C ATOM 767 SG CYS A 49 13.529 5.407 -29.542 1.00 1.00 S ATOM 0 H CYS A 49 12.183 5.250 -25.399 1.00 1.00 H new ATOM 0 HA CYS A 49 14.489 6.142 -26.977 1.00 1.00 H new ATOM 0 HB2 CYS A 49 13.305 4.047 -27.541 1.00 1.00 H new ATOM 0 HB3 CYS A 49 11.845 4.966 -27.848 1.00 1.00 H new ATOM 0 HG CYS A 49 13.125 4.486 -30.365 1.00 1.00 H new