USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 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 146:sc= 1.12 USER MOD Set 1.2: A 39 CYS SG : rot -58:sc= -5.41! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -5.46! C(o=-9.9!,f=-12!) USER MOD Set 1.4: A 49 CYS SG : rot 119:sc= -0.201 USER MOD Set 2.1: A 15 CYS SG : rot 161:sc= -1.85! USER MOD Set 2.2: A 17 ASN : amide:sc= -0.721 K(o=-8.3,f=-7.7) USER MOD Set 2.3: A 18 CYS SG : rot -60:sc= -0.447 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -4.09! C(o=-8.3!,f=-14!) USER MOD Set 2.5: A 28 CYS SG : rot 118:sc= -1.17 USER MOD Single : A 14 LYS NZ :NH3+ 143:sc= 0 (180deg=-0.11) 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= -0.108 K(o=-0.11,f=-1.9!) 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 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -152:sc= 1.02 (180deg=-0.925!) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 -4.281 -9.524 4.470 1.00 1.00 N ATOM 210 CA VAL A 13 -4.262 -9.007 5.828 1.00 1.00 C ATOM 211 C VAL A 13 -5.687 -8.998 6.385 1.00 1.00 C ATOM 212 O VAL A 13 -6.654 -8.939 5.627 1.00 1.00 O ATOM 213 CB VAL A 13 -3.601 -7.628 5.854 1.00 1.00 C ATOM 214 CG1 VAL A 13 -2.093 -7.739 5.622 1.00 1.00 C ATOM 215 CG2 VAL A 13 -4.246 -6.691 4.831 1.00 1.00 C ATOM 0 HA VAL A 13 -3.664 -9.651 6.474 1.00 1.00 H new ATOM 0 HB VAL A 13 -3.757 -7.200 6.844 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -1.647 -6.745 5.645 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -1.649 -8.354 6.404 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -1.907 -8.197 4.651 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -3.757 -5.718 4.870 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -4.136 -7.112 3.832 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -5.305 -6.575 5.061 1.00 1.00 H new ATOM 225 N LYS A 14 -5.772 -9.057 7.706 1.00 1.00 N ATOM 226 CA LYS A 14 -7.063 -9.055 8.374 1.00 1.00 C ATOM 227 C LYS A 14 -7.200 -7.779 9.206 1.00 1.00 C ATOM 228 O LYS A 14 -6.296 -7.426 9.962 1.00 1.00 O ATOM 229 CB LYS A 14 -7.249 -10.340 9.183 1.00 1.00 C ATOM 230 CG LYS A 14 -6.723 -10.171 10.610 1.00 1.00 C ATOM 231 CD LYS A 14 -7.001 -11.420 11.448 1.00 1.00 C ATOM 232 CE LYS A 14 -5.832 -12.404 11.371 1.00 1.00 C ATOM 233 NZ LYS A 14 -6.104 -13.454 10.364 1.00 1.00 N ATOM 0 H LYS A 14 -4.968 -9.106 8.332 1.00 1.00 H new ATOM 0 HA LYS A 14 -7.871 -9.047 7.642 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -8.305 -10.607 9.210 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -6.725 -11.161 8.693 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -5.651 -9.976 10.586 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -7.194 -9.305 11.075 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -7.173 -11.135 12.486 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -7.912 -11.904 11.095 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -4.917 -11.871 11.112 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -5.669 -12.861 12.347 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -5.222 -13.697 9.869 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -6.480 -14.300 10.838 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -6.802 -13.104 9.677 1.00 1.00 H new ATOM 246 N CYS A 15 -8.338 -7.122 9.040 1.00 1.00 N ATOM 247 CA CYS A 15 -8.606 -5.892 9.767 1.00 1.00 C ATOM 248 C CYS A 15 -9.160 -6.260 11.145 1.00 1.00 C ATOM 249 O CYS A 15 -10.255 -6.811 11.250 1.00 1.00 O ATOM 250 CB CYS A 15 -9.556 -4.974 8.995 1.00 1.00 C ATOM 251 SG CYS A 15 -9.866 -3.446 9.954 1.00 1.00 S ATOM 0 H CYS A 15 -9.086 -7.418 8.413 1.00 1.00 H new ATOM 0 HA CYS A 15 -7.681 -5.328 9.888 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -9.125 -4.724 8.025 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -10.497 -5.490 8.802 1.00 1.00 H new ATOM 0 HG CYS A 15 -10.315 -2.519 9.161 1.00 1.00 H new ATOM 256 N PHE A 16 -8.380 -5.939 12.166 1.00 1.00 N ATOM 257 CA PHE A 16 -8.779 -6.229 13.533 1.00 1.00 C ATOM 258 C PHE A 16 -9.640 -5.100 14.103 1.00 1.00 C ATOM 259 O PHE A 16 -9.971 -5.105 15.288 1.00 1.00 O ATOM 260 CB PHE A 16 -7.496 -6.343 14.359 1.00 1.00 C ATOM 261 CG PHE A 16 -7.359 -7.666 15.115 1.00 1.00 C ATOM 262 CD1 PHE A 16 -7.277 -8.837 14.428 1.00 1.00 C ATOM 263 CD2 PHE A 16 -7.319 -7.672 16.475 1.00 1.00 C ATOM 264 CE1 PHE A 16 -7.150 -10.065 15.130 1.00 1.00 C ATOM 265 CE2 PHE A 16 -7.192 -8.899 17.176 1.00 1.00 C ATOM 266 CZ PHE A 16 -7.110 -10.070 16.489 1.00 1.00 C ATOM 0 H PHE A 16 -7.473 -5.481 12.074 1.00 1.00 H new ATOM 0 HA PHE A 16 -9.365 -7.148 13.563 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -6.638 -6.224 13.697 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -7.463 -5.522 15.075 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -7.308 -8.833 13.348 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -7.384 -6.742 17.021 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -7.085 -10.995 14.584 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -7.160 -8.903 18.256 1.00 1.00 H new ATOM 0 HZ PHE A 16 -7.013 -11.004 17.023 1.00 1.00 H new ATOM 276 N ASN A 17 -9.978 -4.159 13.233 1.00 1.00 N ATOM 277 CA ASN A 17 -10.794 -3.026 13.636 1.00 1.00 C ATOM 278 C ASN A 17 -12.263 -3.328 13.333 1.00 1.00 C ATOM 279 O ASN A 17 -13.140 -3.042 14.147 1.00 1.00 O ATOM 280 CB ASN A 17 -10.402 -1.764 12.865 1.00 1.00 C ATOM 281 CG ASN A 17 -10.956 -0.511 13.547 1.00 1.00 C ATOM 282 OD1 ASN A 17 -10.251 0.225 14.217 1.00 1.00 O ATOM 283 ND2 ASN A 17 -12.254 -0.312 13.340 1.00 1.00 N ATOM 0 H ASN A 17 -9.702 -4.158 12.251 1.00 1.00 H new ATOM 0 HA ASN A 17 -10.639 -2.860 14.702 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -9.316 -1.696 12.799 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -10.780 -1.825 11.845 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -12.718 0.497 13.753 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -12.786 -0.968 12.768 1.00 1.00 H new ATOM 290 N CYS A 18 -12.486 -3.902 12.160 1.00 1.00 N ATOM 291 CA CYS A 18 -13.834 -4.246 11.739 1.00 1.00 C ATOM 292 C CYS A 18 -13.983 -5.767 11.802 1.00 1.00 C ATOM 293 O CYS A 18 -15.024 -6.276 12.216 1.00 1.00 O ATOM 294 CB CYS A 18 -14.149 -3.698 10.346 1.00 1.00 C ATOM 295 SG CYS A 18 -12.864 -4.234 9.158 1.00 1.00 S ATOM 0 H CYS A 18 -11.756 -4.138 11.488 1.00 1.00 H new ATOM 0 HA CYS A 18 -14.557 -3.783 12.411 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -15.127 -4.051 10.020 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -14.197 -2.609 10.376 1.00 1.00 H new ATOM 0 HG CYS A 18 -11.705 -3.786 9.541 1.00 1.00 H new ATOM 300 N GLY A 19 -12.928 -6.451 11.386 1.00 1.00 N ATOM 301 CA GLY A 19 -12.929 -7.904 11.389 1.00 1.00 C ATOM 302 C GLY A 19 -13.133 -8.456 9.977 1.00 1.00 C ATOM 303 O GLY A 19 -13.612 -9.576 9.808 1.00 1.00 O ATOM 0 H GLY A 19 -12.066 -6.026 11.044 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -11.986 -8.271 11.794 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -13.720 -8.269 12.044 1.00 1.00 H new ATOM 307 N LYS A 20 -12.759 -7.644 8.999 1.00 1.00 N ATOM 308 CA LYS A 20 -12.895 -8.037 7.607 1.00 1.00 C ATOM 309 C LYS A 20 -11.507 -8.129 6.969 1.00 1.00 C ATOM 310 O LYS A 20 -10.627 -7.324 7.271 1.00 1.00 O ATOM 311 CB LYS A 20 -13.847 -7.090 6.874 1.00 1.00 C ATOM 312 CG LYS A 20 -14.927 -7.872 6.122 1.00 1.00 C ATOM 313 CD LYS A 20 -14.343 -8.570 4.892 1.00 1.00 C ATOM 314 CE LYS A 20 -15.250 -8.384 3.674 1.00 1.00 C ATOM 315 NZ LYS A 20 -14.886 -7.151 2.940 1.00 1.00 N ATOM 0 H LYS A 20 -12.362 -6.716 9.143 1.00 1.00 H new ATOM 0 HA LYS A 20 -13.346 -9.026 7.533 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -14.314 -6.413 7.589 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.284 -6.474 6.173 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -15.374 -8.612 6.786 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.724 -7.195 5.816 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -13.353 -8.168 4.677 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -14.218 -9.633 5.098 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -15.163 -9.247 3.013 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -16.291 -8.330 3.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -15.511 -7.040 2.116 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -14.992 -6.329 3.568 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -13.899 -7.217 2.619 1.00 1.00 H new ATOM 328 N GLU A 21 -11.355 -9.116 6.100 1.00 1.00 N ATOM 329 CA GLU A 21 -10.089 -9.324 5.417 1.00 1.00 C ATOM 330 C GLU A 21 -10.029 -8.479 4.143 1.00 1.00 C ATOM 331 O GLU A 21 -11.049 -8.254 3.493 1.00 1.00 O ATOM 332 CB GLU A 21 -9.872 -10.805 5.103 1.00 1.00 C ATOM 333 CG GLU A 21 -10.899 -11.307 4.086 1.00 1.00 C ATOM 334 CD GLU A 21 -12.126 -11.892 4.789 1.00 1.00 C ATOM 335 OE1 GLU A 21 -12.007 -12.425 5.903 1.00 1.00 O ATOM 336 OE2 GLU A 21 -13.234 -11.778 4.138 1.00 1.00 O ATOM 0 H GLU A 21 -12.087 -9.781 5.852 1.00 1.00 H new ATOM 0 HA GLU A 21 -9.284 -9.006 6.080 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -8.865 -10.954 4.712 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -9.947 -11.390 6.020 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -11.204 -10.486 3.437 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -10.444 -12.066 3.449 1.00 1.00 H new ATOM 344 N GLY A 22 -8.823 -8.033 3.823 1.00 1.00 N ATOM 345 CA GLY A 22 -8.616 -7.218 2.639 1.00 1.00 C ATOM 346 C GLY A 22 -7.927 -5.898 2.995 1.00 1.00 C ATOM 347 O GLY A 22 -7.665 -5.075 2.119 1.00 1.00 O ATOM 0 H GLY A 22 -7.979 -8.221 4.364 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -8.010 -7.766 1.918 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -9.574 -7.015 2.161 1.00 1.00 H new ATOM 351 N HIS A 23 -7.655 -5.738 4.281 1.00 1.00 N ATOM 352 CA HIS A 23 -7.003 -4.532 4.764 1.00 1.00 C ATOM 353 C HIS A 23 -6.549 -4.738 6.210 1.00 1.00 C ATOM 354 O HIS A 23 -6.684 -5.832 6.757 1.00 1.00 O ATOM 355 CB HIS A 23 -7.916 -3.316 4.596 1.00 1.00 C ATOM 356 CG HIS A 23 -9.080 -3.285 5.558 1.00 1.00 C ATOM 357 ND1 HIS A 23 -10.145 -4.165 5.476 1.00 1.00 N ATOM 358 CD2 HIS A 23 -9.334 -2.472 6.624 1.00 1.00 C ATOM 359 CE1 HIS A 23 -10.996 -3.884 6.452 1.00 1.00 C ATOM 360 NE2 HIS A 23 -10.491 -2.835 7.162 1.00 1.00 N ATOM 0 H HIS A 23 -7.874 -6.423 5.004 1.00 1.00 H new ATOM 0 HA HIS A 23 -6.114 -4.331 4.166 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -7.325 -2.410 4.727 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -8.300 -3.301 3.576 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -10.256 -4.904 4.782 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -8.700 -1.669 6.971 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -11.926 -4.396 6.650 1.00 1.00 H new ATOM 368 N ILE A 24 -6.021 -3.670 6.789 1.00 1.00 N ATOM 369 CA ILE A 24 -5.546 -3.720 8.161 1.00 1.00 C ATOM 370 C ILE A 24 -6.315 -2.696 8.999 1.00 1.00 C ATOM 371 O ILE A 24 -6.962 -1.803 8.455 1.00 1.00 O ATOM 372 CB ILE A 24 -4.028 -3.539 8.210 1.00 1.00 C ATOM 373 CG1 ILE A 24 -3.579 -2.412 7.277 1.00 1.00 C ATOM 374 CG2 ILE A 24 -3.309 -4.855 7.906 1.00 1.00 C ATOM 375 CD1 ILE A 24 -2.053 -2.323 7.219 1.00 1.00 C ATOM 0 H ILE A 24 -5.912 -2.764 6.333 1.00 1.00 H new ATOM 0 HA ILE A 24 -5.740 -4.700 8.596 1.00 1.00 H new ATOM 0 HB ILE A 24 -3.752 -3.247 9.223 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -3.975 -2.584 6.276 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -3.989 -1.463 7.623 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -2.231 -4.699 7.947 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -3.595 -5.605 8.643 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -3.588 -5.200 6.910 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -1.761 -1.514 6.549 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -1.662 -2.127 8.217 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -1.647 -3.265 6.849 1.00 1.00 H new ATOM 387 N ALA A 25 -6.218 -2.859 10.311 1.00 1.00 N ATOM 388 CA ALA A 25 -6.896 -1.961 11.229 1.00 1.00 C ATOM 389 C ALA A 25 -6.449 -0.524 10.953 1.00 1.00 C ATOM 390 O ALA A 25 -7.255 0.403 11.015 1.00 1.00 O ATOM 391 CB ALA A 25 -6.612 -2.393 12.669 1.00 1.00 C ATOM 0 H ALA A 25 -5.680 -3.600 10.759 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.975 -2.005 11.082 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -7.121 -1.719 13.358 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.974 -3.410 12.822 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -5.538 -2.359 12.854 1.00 1.00 H new ATOM 397 N LYS A 26 -5.166 -0.384 10.653 1.00 1.00 N ATOM 398 CA LYS A 26 -4.602 0.924 10.367 1.00 1.00 C ATOM 399 C LYS A 26 -5.204 1.461 9.066 1.00 1.00 C ATOM 400 O LYS A 26 -5.309 2.672 8.880 1.00 1.00 O ATOM 401 CB LYS A 26 -3.074 0.859 10.356 1.00 1.00 C ATOM 402 CG LYS A 26 -2.466 2.255 10.207 1.00 1.00 C ATOM 403 CD LYS A 26 -1.563 2.590 11.395 1.00 1.00 C ATOM 404 CE LYS A 26 -2.321 3.397 12.451 1.00 1.00 C ATOM 405 NZ LYS A 26 -1.855 4.801 12.463 1.00 1.00 N ATOM 0 H LYS A 26 -4.501 -1.155 10.602 1.00 1.00 H new ATOM 0 HA LYS A 26 -4.862 1.631 11.155 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -2.719 0.401 11.279 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -2.740 0.224 9.536 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -1.891 2.308 9.282 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -3.262 2.996 10.131 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -1.184 1.669 11.839 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -0.698 3.157 11.050 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -3.391 3.364 12.244 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -2.173 2.950 13.434 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -2.380 5.335 13.185 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -0.839 4.828 12.683 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -2.019 5.229 11.529 1.00 1.00 H new ATOM 418 N ASN A 27 -5.583 0.532 8.200 1.00 1.00 N ATOM 419 CA ASN A 27 -6.171 0.896 6.922 1.00 1.00 C ATOM 420 C ASN A 27 -7.696 0.866 7.040 1.00 1.00 C ATOM 421 O ASN A 27 -8.401 0.856 6.032 1.00 1.00 O ATOM 422 CB ASN A 27 -5.762 -0.090 5.826 1.00 1.00 C ATOM 423 CG ASN A 27 -5.730 0.593 4.458 1.00 1.00 C ATOM 424 OD1 ASN A 27 -5.992 1.776 4.319 1.00 1.00 O ATOM 425 ND2 ASN A 27 -5.394 -0.216 3.457 1.00 1.00 N ATOM 0 H ASN A 27 -5.494 -0.472 8.358 1.00 1.00 H new ATOM 0 HA ASN A 27 -5.817 1.893 6.660 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.780 -0.504 6.053 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -6.462 -0.925 5.803 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -5.344 0.145 2.504 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -5.187 -1.197 3.642 1.00 1.00 H new ATOM 432 N CYS A 28 -8.161 0.852 8.281 1.00 1.00 N ATOM 433 CA CYS A 28 -9.590 0.823 8.544 1.00 1.00 C ATOM 434 C CYS A 28 -10.105 2.263 8.560 1.00 1.00 C ATOM 435 O CYS A 28 -9.651 3.080 9.359 1.00 1.00 O ATOM 436 CB CYS A 28 -9.910 0.088 9.847 1.00 1.00 C ATOM 437 SG CYS A 28 -11.698 -0.294 9.927 1.00 1.00 S ATOM 0 H CYS A 28 -7.574 0.860 9.115 1.00 1.00 H new ATOM 0 HA CYS A 28 -10.096 0.266 7.755 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -9.330 -0.833 9.907 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -9.622 0.702 10.701 1.00 1.00 H new ATOM 0 HG CYS A 28 -11.865 -1.582 9.971 1.00 1.00 H new ATOM 561 N CYS A 36 -16.416 0.364 24.914 1.00 1.00 N ATOM 562 CA CYS A 36 -17.408 1.036 25.736 1.00 1.00 C ATOM 563 C CYS A 36 -16.845 2.396 26.152 1.00 1.00 C ATOM 564 O CYS A 36 -15.851 2.466 26.873 1.00 1.00 O ATOM 565 CB CYS A 36 -17.808 0.189 26.945 1.00 1.00 C ATOM 566 SG CYS A 36 -19.256 0.934 27.780 1.00 1.00 S ATOM 0 HA CYS A 36 -18.322 1.183 25.161 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -18.044 -0.826 26.626 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -16.973 0.118 27.642 1.00 1.00 H new ATOM 0 HG CYS A 36 -20.013 -0.008 28.259 1.00 1.00 H new ATOM 571 N TRP A 37 -17.505 3.443 25.680 1.00 1.00 N ATOM 572 CA TRP A 37 -17.083 4.798 25.994 1.00 1.00 C ATOM 573 C TRP A 37 -17.821 5.241 27.260 1.00 1.00 C ATOM 574 O TRP A 37 -17.843 6.427 27.586 1.00 1.00 O ATOM 575 CB TRP A 37 -17.317 5.734 24.807 1.00 1.00 C ATOM 576 CG TRP A 37 -16.031 6.211 24.128 1.00 1.00 C ATOM 577 CD1 TRP A 37 -15.745 7.439 23.674 1.00 1.00 C ATOM 578 CD2 TRP A 37 -14.863 5.413 23.844 1.00 1.00 C ATOM 579 NE1 TRP A 37 -14.482 7.490 23.119 1.00 1.00 N ATOM 580 CE2 TRP A 37 -13.929 6.220 23.226 1.00 1.00 C ATOM 581 CE3 TRP A 37 -14.603 4.056 24.100 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -12.672 5.760 22.813 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -13.344 3.612 23.681 1.00 1.00 C ATOM 584 CH2 TRP A 37 -12.392 4.411 23.058 1.00 1.00 C ATOM 0 H TRP A 37 -18.329 3.381 25.082 1.00 1.00 H new ATOM 0 HA TRP A 37 -16.011 4.834 26.185 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -17.936 5.222 24.070 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -17.880 6.603 25.148 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -16.417 8.282 23.735 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -14.037 8.310 22.706 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -15.319 3.407 24.582 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -11.958 6.411 22.332 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -13.094 2.576 23.854 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -11.441 3.992 22.764 1.00 1.00 H new ATOM 595 N LYS A 38 -18.406 4.265 27.938 1.00 1.00 N ATOM 596 CA LYS A 38 -19.142 4.539 29.160 1.00 1.00 C ATOM 597 C LYS A 38 -18.306 4.100 30.363 1.00 1.00 C ATOM 598 O LYS A 38 -18.213 4.821 31.355 1.00 1.00 O ATOM 599 CB LYS A 38 -20.529 3.895 29.106 1.00 1.00 C ATOM 600 CG LYS A 38 -21.468 4.528 30.135 1.00 1.00 C ATOM 601 CD LYS A 38 -22.671 5.181 29.452 1.00 1.00 C ATOM 602 CE LYS A 38 -22.355 6.622 29.047 1.00 1.00 C ATOM 603 NZ LYS A 38 -23.308 7.092 28.016 1.00 1.00 N ATOM 0 H LYS A 38 -18.385 3.283 27.664 1.00 1.00 H new ATOM 0 HA LYS A 38 -19.317 5.609 29.267 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -20.949 4.010 28.107 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -20.445 2.825 29.295 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -21.812 3.767 30.835 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -20.926 5.274 30.716 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -22.950 4.604 28.570 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -23.528 5.168 30.126 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -22.406 7.271 29.921 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -21.336 6.683 28.664 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -23.079 8.072 27.753 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -23.239 6.483 27.176 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -24.276 7.052 28.394 1.00 1.00 H new ATOM 616 N CYS A 39 -17.720 2.918 30.236 1.00 1.00 N ATOM 617 CA CYS A 39 -16.895 2.374 31.301 1.00 1.00 C ATOM 618 C CYS A 39 -15.432 2.435 30.855 1.00 1.00 C ATOM 619 O CYS A 39 -14.526 2.454 31.687 1.00 1.00 O ATOM 620 CB CYS A 39 -17.319 0.952 31.675 1.00 1.00 C ATOM 621 SG CYS A 39 -17.397 -0.092 30.174 1.00 1.00 S ATOM 0 H CYS A 39 -17.800 2.322 29.412 1.00 1.00 H new ATOM 0 HA CYS A 39 -17.023 2.970 32.204 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -16.611 0.528 32.387 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -18.292 0.971 32.166 1.00 1.00 H new ATOM 0 HG CYS A 39 -18.237 0.426 29.328 1.00 1.00 H new ATOM 626 N GLY A 40 -15.248 2.464 29.543 1.00 1.00 N ATOM 627 CA GLY A 40 -13.911 2.522 28.977 1.00 1.00 C ATOM 628 C GLY A 40 -13.352 1.117 28.745 1.00 1.00 C ATOM 629 O GLY A 40 -12.164 0.955 28.472 1.00 1.00 O ATOM 0 H GLY A 40 -16.002 2.448 28.856 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -13.935 3.068 28.034 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -13.252 3.073 29.648 1.00 1.00 H new ATOM 633 N LYS A 41 -14.236 0.136 28.863 1.00 1.00 N ATOM 634 CA LYS A 41 -13.845 -1.250 28.670 1.00 1.00 C ATOM 635 C LYS A 41 -13.806 -1.561 27.172 1.00 1.00 C ATOM 636 O LYS A 41 -14.831 -1.495 26.494 1.00 1.00 O ATOM 637 CB LYS A 41 -14.760 -2.181 29.468 1.00 1.00 C ATOM 638 CG LYS A 41 -13.960 -3.307 30.124 1.00 1.00 C ATOM 639 CD LYS A 41 -13.250 -2.812 31.386 1.00 1.00 C ATOM 640 CE LYS A 41 -11.739 -2.721 31.165 1.00 1.00 C ATOM 641 NZ LYS A 41 -11.018 -2.868 32.450 1.00 1.00 N ATOM 0 H LYS A 41 -15.221 0.274 29.090 1.00 1.00 H new ATOM 0 HA LYS A 41 -12.840 -1.420 29.057 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -15.286 -1.611 30.233 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -15.518 -2.605 28.809 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -14.626 -4.132 30.377 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -13.226 -3.695 29.418 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -13.640 -1.833 31.667 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -13.460 -3.488 32.215 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -11.419 -3.498 30.471 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -11.489 -1.763 30.708 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -9.994 -2.804 32.283 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -11.311 -2.111 33.101 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -11.243 -3.792 32.870 1.00 1.00 H new ATOM 654 N GLU A 42 -12.614 -1.892 26.699 1.00 1.00 N ATOM 655 CA GLU A 42 -12.428 -2.213 25.295 1.00 1.00 C ATOM 656 C GLU A 42 -12.859 -3.655 25.018 1.00 1.00 C ATOM 657 O GLU A 42 -12.021 -4.552 24.941 1.00 1.00 O ATOM 658 CB GLU A 42 -10.978 -1.982 24.866 1.00 1.00 C ATOM 659 CG GLU A 42 -10.021 -2.864 25.671 1.00 1.00 C ATOM 660 CD GLU A 42 -8.801 -2.067 26.136 1.00 1.00 C ATOM 661 OE1 GLU A 42 -7.668 -2.386 25.747 1.00 1.00 O ATOM 662 OE2 GLU A 42 -9.062 -1.085 26.930 1.00 1.00 O ATOM 0 H GLU A 42 -11.766 -1.945 27.264 1.00 1.00 H new ATOM 0 HA GLU A 42 -13.057 -1.547 24.705 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -10.871 -2.198 23.803 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -10.716 -0.933 25.006 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -10.541 -3.277 26.535 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -9.698 -3.707 25.061 1.00 1.00 H new ATOM 670 N GLY A 43 -14.164 -3.832 24.877 1.00 1.00 N ATOM 671 CA GLY A 43 -14.716 -5.150 24.611 1.00 1.00 C ATOM 672 C GLY A 43 -16.225 -5.074 24.373 1.00 1.00 C ATOM 673 O GLY A 43 -16.695 -5.314 23.262 1.00 1.00 O ATOM 0 H GLY A 43 -14.856 -3.085 24.942 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -14.228 -5.583 23.738 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -14.510 -5.811 25.453 1.00 1.00 H new ATOM 677 N HIS A 44 -16.944 -4.741 25.435 1.00 1.00 N ATOM 678 CA HIS A 44 -18.390 -4.631 25.356 1.00 1.00 C ATOM 679 C HIS A 44 -18.773 -3.227 24.883 1.00 1.00 C ATOM 680 O HIS A 44 -17.971 -2.299 24.969 1.00 1.00 O ATOM 681 CB HIS A 44 -19.038 -5.004 26.691 1.00 1.00 C ATOM 682 CG HIS A 44 -18.844 -3.973 27.777 1.00 1.00 C ATOM 683 ND1 HIS A 44 -17.794 -4.021 28.677 1.00 1.00 N ATOM 684 CD2 HIS A 44 -19.575 -2.867 28.097 1.00 1.00 C ATOM 685 CE1 HIS A 44 -17.899 -2.987 29.498 1.00 1.00 C ATOM 686 NE2 HIS A 44 -19.004 -2.273 29.137 1.00 1.00 N ATOM 0 H HIS A 44 -16.551 -4.544 26.355 1.00 1.00 H new ATOM 0 HA HIS A 44 -18.772 -5.341 24.623 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -20.106 -5.156 26.535 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -18.627 -5.955 27.030 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -20.468 -2.531 27.590 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -17.228 -2.751 30.310 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -19.336 -1.423 29.592 1.00 1.00 H new ATOM 694 N GLN A 45 -20.000 -3.115 24.395 1.00 1.00 N ATOM 695 CA GLN A 45 -20.499 -1.840 23.908 1.00 1.00 C ATOM 696 C GLN A 45 -21.615 -1.325 24.819 1.00 1.00 C ATOM 697 O GLN A 45 -21.898 -1.920 25.858 1.00 1.00 O ATOM 698 CB GLN A 45 -20.981 -1.956 22.461 1.00 1.00 C ATOM 699 CG GLN A 45 -19.838 -1.686 21.479 1.00 1.00 C ATOM 700 CD GLN A 45 -20.268 -1.987 20.042 1.00 1.00 C ATOM 701 OE1 GLN A 45 -19.902 -2.992 19.454 1.00 1.00 O ATOM 702 NE2 GLN A 45 -21.064 -1.064 19.511 1.00 1.00 N ATOM 0 H GLN A 45 -20.663 -3.887 24.326 1.00 1.00 H new ATOM 0 HA GLN A 45 -19.681 -1.120 23.926 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -21.386 -2.953 22.288 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -21.791 -1.248 22.286 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -19.524 -0.645 21.558 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -18.976 -2.300 21.741 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -21.332 -0.246 20.058 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -21.406 -1.174 18.556 1.00 1.00 H new ATOM 711 N MET A 46 -22.220 -0.225 24.395 1.00 1.00 N ATOM 712 CA MET A 46 -23.300 0.377 25.159 1.00 1.00 C ATOM 713 C MET A 46 -24.477 -0.590 25.300 1.00 1.00 C ATOM 714 O MET A 46 -25.124 -0.638 26.345 1.00 1.00 O ATOM 715 CB MET A 46 -23.769 1.654 24.461 1.00 1.00 C ATOM 716 CG MET A 46 -23.410 2.893 25.284 1.00 1.00 C ATOM 717 SD MET A 46 -24.886 3.606 25.991 1.00 1.00 S ATOM 718 CE MET A 46 -25.384 4.677 24.653 1.00 1.00 C ATOM 0 H MET A 46 -21.983 0.265 23.532 1.00 1.00 H new ATOM 0 HA MET A 46 -22.927 0.613 26.156 1.00 1.00 H new ATOM 0 HB2 MET A 46 -23.310 1.723 23.475 1.00 1.00 H new ATOM 0 HB3 MET A 46 -24.848 1.614 24.309 1.00 1.00 H new ATOM 0 HG2 MET A 46 -22.711 2.624 26.076 1.00 1.00 H new ATOM 0 HG3 MET A 46 -22.909 3.626 24.652 1.00 1.00 H new ATOM 0 HE1 MET A 46 -26.298 5.203 24.929 1.00 1.00 H new ATOM 0 HE2 MET A 46 -24.594 5.401 24.453 1.00 1.00 H new ATOM 0 HE3 MET A 46 -25.565 4.081 23.758 1.00 1.00 H new ATOM 728 N LYS A 47 -24.719 -1.337 24.233 1.00 1.00 N ATOM 729 CA LYS A 47 -25.807 -2.300 24.225 1.00 1.00 C ATOM 730 C LYS A 47 -25.513 -3.404 25.243 1.00 1.00 C ATOM 731 O LYS A 47 -26.421 -4.113 25.674 1.00 1.00 O ATOM 732 CB LYS A 47 -26.050 -2.821 22.807 1.00 1.00 C ATOM 733 CG LYS A 47 -27.473 -3.363 22.659 1.00 1.00 C ATOM 734 CD LYS A 47 -27.508 -4.878 22.874 1.00 1.00 C ATOM 735 CE LYS A 47 -28.776 -5.296 23.622 1.00 1.00 C ATOM 736 NZ LYS A 47 -28.727 -4.830 25.026 1.00 1.00 N ATOM 0 H LYS A 47 -24.180 -1.295 23.368 1.00 1.00 H new ATOM 0 HA LYS A 47 -26.739 -1.824 24.530 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -25.886 -2.019 22.088 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -25.331 -3.608 22.577 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -28.129 -2.875 23.380 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -27.856 -3.124 21.667 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -27.465 -5.387 21.911 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -26.629 -5.189 23.438 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -29.652 -4.880 23.125 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -28.880 -6.381 23.596 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -29.289 -5.469 25.624 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -27.741 -4.825 25.356 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -29.117 -3.868 25.086 1.00 1.00 H new ATOM 749 N ASP A 48 -24.242 -3.514 25.599 1.00 1.00 N ATOM 750 CA ASP A 48 -23.817 -4.519 26.559 1.00 1.00 C ATOM 751 C ASP A 48 -23.163 -3.829 27.757 1.00 1.00 C ATOM 752 O ASP A 48 -22.491 -4.475 28.559 1.00 1.00 O ATOM 753 CB ASP A 48 -22.790 -5.470 25.942 1.00 1.00 C ATOM 754 CG ASP A 48 -23.361 -6.791 25.422 1.00 1.00 C ATOM 755 OD1 ASP A 48 -24.431 -6.821 24.796 1.00 1.00 O ATOM 756 OD2 ASP A 48 -22.651 -7.834 25.686 1.00 1.00 O ATOM 0 H ASP A 48 -23.492 -2.923 25.240 1.00 1.00 H new ATOM 0 HA ASP A 48 -24.696 -5.087 26.865 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -22.292 -4.958 25.119 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -22.027 -5.690 26.689 1.00 1.00 H new ATOM 762 N CYS A 49 -23.383 -2.525 27.842 1.00 1.00 N ATOM 763 CA CYS A 49 -22.824 -1.740 28.929 1.00 1.00 C ATOM 764 C CYS A 49 -23.799 -1.789 30.108 1.00 1.00 C ATOM 765 O CYS A 49 -24.867 -1.181 30.059 1.00 1.00 O ATOM 766 CB CYS A 49 -22.524 -0.304 28.495 1.00 1.00 C ATOM 767 SG CYS A 49 -21.720 0.608 29.862 1.00 1.00 S ATOM 0 H CYS A 49 -23.941 -1.992 27.175 1.00 1.00 H new ATOM 0 HA CYS A 49 -21.867 -2.165 29.232 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -21.876 -0.308 27.619 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -23.447 0.198 28.206 1.00 1.00 H new ATOM 0 HG CYS A 49 -20.541 1.005 29.484 1.00 1.00 H new