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 150:sc= 1.3 USER MOD Set 1.2: A 39 CYS SG : rot -63:sc= -3.26 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -4.26 K(o=-7.1,f=-9!) USER MOD Set 1.4: A 49 CYS SG : rot 118:sc= -0.857 USER MOD Set 2.1: A 15 CYS SG : rot 165:sc= -0.23 USER MOD Set 2.2: A 17 ASN : amide:sc= 1.01 X(o=1.3,f=0.93) USER MOD Set 2.3: A 18 CYS SG : rot -55:sc= 0.777 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -1.03 K(o=1.3,f=-0.71) USER MOD Set 2.5: A 28 CYS SG : rot 104:sc= 0.799 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00588) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.364 X(o=-0.36,f=-0.24) USER MOD Single : A 38 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00463) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -3.05! C(o=-3!,f=-3!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 125:sc= -0.204 (180deg=-1.15) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 22.745 2.109 -3.931 1.00 1.00 N ATOM 210 CA VAL A 13 22.784 3.498 -4.356 1.00 1.00 C ATOM 211 C VAL A 13 23.312 4.362 -3.209 1.00 1.00 C ATOM 212 O VAL A 13 24.001 3.866 -2.319 1.00 1.00 O ATOM 213 CB VAL A 13 21.402 3.934 -4.846 1.00 1.00 C ATOM 214 CG1 VAL A 13 20.865 2.968 -5.904 1.00 1.00 C ATOM 215 CG2 VAL A 13 20.423 4.069 -3.678 1.00 1.00 C ATOM 0 HA VAL A 13 23.466 3.622 -5.197 1.00 1.00 H new ATOM 0 HB VAL A 13 21.506 4.915 -5.310 1.00 1.00 H new ATOM 0 HG11 VAL A 13 19.881 3.301 -6.235 1.00 1.00 H new ATOM 0 HG12 VAL A 13 21.546 2.945 -6.755 1.00 1.00 H new ATOM 0 HG13 VAL A 13 20.785 1.968 -5.477 1.00 1.00 H new ATOM 0 HG21 VAL A 13 19.448 4.380 -4.054 1.00 1.00 H new ATOM 0 HG22 VAL A 13 20.327 3.109 -3.171 1.00 1.00 H new ATOM 0 HG23 VAL A 13 20.795 4.814 -2.975 1.00 1.00 H new ATOM 225 N LYS A 14 22.969 5.641 -3.268 1.00 1.00 N ATOM 226 CA LYS A 14 23.400 6.579 -2.246 1.00 1.00 C ATOM 227 C LYS A 14 22.184 7.045 -1.442 1.00 1.00 C ATOM 228 O LYS A 14 21.094 7.195 -1.991 1.00 1.00 O ATOM 229 CB LYS A 14 24.199 7.724 -2.872 1.00 1.00 C ATOM 230 CG LYS A 14 23.331 8.535 -3.835 1.00 1.00 C ATOM 231 CD LYS A 14 24.084 8.832 -5.134 1.00 1.00 C ATOM 232 CE LYS A 14 23.191 9.579 -6.127 1.00 1.00 C ATOM 233 NZ LYS A 14 23.983 10.047 -7.286 1.00 1.00 N ATOM 0 H LYS A 14 22.398 6.049 -4.008 1.00 1.00 H new ATOM 0 HA LYS A 14 24.079 6.093 -1.545 1.00 1.00 H new ATOM 0 HB2 LYS A 14 24.584 8.375 -2.087 1.00 1.00 H new ATOM 0 HB3 LYS A 14 25.061 7.322 -3.404 1.00 1.00 H new ATOM 0 HG2 LYS A 14 22.417 7.985 -4.058 1.00 1.00 H new ATOM 0 HG3 LYS A 14 23.032 9.470 -3.361 1.00 1.00 H new ATOM 0 HD2 LYS A 14 24.970 9.428 -4.917 1.00 1.00 H new ATOM 0 HD3 LYS A 14 24.429 7.899 -5.580 1.00 1.00 H new ATOM 0 HE2 LYS A 14 22.389 8.924 -6.468 1.00 1.00 H new ATOM 0 HE3 LYS A 14 22.720 10.429 -5.633 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 23.362 10.552 -7.950 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 24.733 10.688 -6.958 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 24.412 9.230 -7.766 1.00 1.00 H new ATOM 246 N CYS A 15 22.413 7.261 -0.155 1.00 1.00 N ATOM 247 CA CYS A 15 21.350 7.707 0.729 1.00 1.00 C ATOM 248 C CYS A 15 21.271 9.233 0.654 1.00 1.00 C ATOM 249 O CYS A 15 22.204 9.927 1.056 1.00 1.00 O ATOM 250 CB CYS A 15 21.563 7.216 2.163 1.00 1.00 C ATOM 251 SG CYS A 15 20.186 7.779 3.228 1.00 1.00 S ATOM 0 H CYS A 15 23.319 7.135 0.297 1.00 1.00 H new ATOM 0 HA CYS A 15 20.401 7.279 0.406 1.00 1.00 H new ATOM 0 HB2 CYS A 15 21.624 6.128 2.178 1.00 1.00 H new ATOM 0 HB3 CYS A 15 22.510 7.594 2.549 1.00 1.00 H new ATOM 0 HG CYS A 15 20.202 7.115 4.345 1.00 1.00 H new ATOM 256 N PHE A 16 20.149 9.711 0.137 1.00 1.00 N ATOM 257 CA PHE A 16 19.936 11.142 0.004 1.00 1.00 C ATOM 258 C PHE A 16 19.382 11.737 1.301 1.00 1.00 C ATOM 259 O PHE A 16 18.920 12.877 1.318 1.00 1.00 O ATOM 260 CB PHE A 16 18.909 11.340 -1.112 1.00 1.00 C ATOM 261 CG PHE A 16 19.515 11.367 -2.517 1.00 1.00 C ATOM 262 CD1 PHE A 16 20.461 12.292 -2.832 1.00 1.00 C ATOM 263 CD2 PHE A 16 19.108 10.466 -3.451 1.00 1.00 C ATOM 264 CE1 PHE A 16 21.023 12.317 -4.136 1.00 1.00 C ATOM 265 CE2 PHE A 16 19.670 10.491 -4.754 1.00 1.00 C ATOM 266 CZ PHE A 16 20.616 11.416 -5.069 1.00 1.00 C ATOM 0 H PHE A 16 19.377 9.132 -0.195 1.00 1.00 H new ATOM 0 HA PHE A 16 20.880 11.639 -0.219 1.00 1.00 H new ATOM 0 HB2 PHE A 16 18.172 10.538 -1.060 1.00 1.00 H new ATOM 0 HB3 PHE A 16 18.376 12.275 -0.939 1.00 1.00 H new ATOM 0 HD1 PHE A 16 20.785 13.007 -2.091 1.00 1.00 H new ATOM 0 HD2 PHE A 16 18.357 9.731 -3.201 1.00 1.00 H new ATOM 0 HE1 PHE A 16 21.774 13.052 -4.386 1.00 1.00 H new ATOM 0 HE2 PHE A 16 19.346 9.775 -5.495 1.00 1.00 H new ATOM 0 HZ PHE A 16 21.044 11.435 -6.060 1.00 1.00 H new ATOM 276 N ASN A 17 19.448 10.938 2.356 1.00 1.00 N ATOM 277 CA ASN A 17 18.959 11.371 3.654 1.00 1.00 C ATOM 278 C ASN A 17 20.145 11.779 4.531 1.00 1.00 C ATOM 279 O ASN A 17 20.175 12.887 5.063 1.00 1.00 O ATOM 280 CB ASN A 17 18.211 10.242 4.366 1.00 1.00 C ATOM 281 CG ASN A 17 17.380 10.784 5.531 1.00 1.00 C ATOM 282 OD1 ASN A 17 16.552 11.667 5.379 1.00 1.00 O ATOM 283 ND2 ASN A 17 17.647 10.207 6.699 1.00 1.00 N ATOM 0 H ASN A 17 19.833 9.993 2.338 1.00 1.00 H new ATOM 0 HA ASN A 17 18.281 12.209 3.496 1.00 1.00 H new ATOM 0 HB2 ASN A 17 17.560 9.729 3.658 1.00 1.00 H new ATOM 0 HB3 ASN A 17 18.924 9.505 4.735 1.00 1.00 H new ATOM 0 HD21 ASN A 17 17.146 10.498 7.538 1.00 1.00 H new ATOM 0 HD22 ASN A 17 18.353 9.473 6.756 1.00 1.00 H new ATOM 290 N CYS A 18 21.092 10.861 4.654 1.00 1.00 N ATOM 291 CA CYS A 18 22.277 11.111 5.456 1.00 1.00 C ATOM 292 C CYS A 18 23.433 11.451 4.514 1.00 1.00 C ATOM 293 O CYS A 18 24.392 12.108 4.915 1.00 1.00 O ATOM 294 CB CYS A 18 22.609 9.922 6.361 1.00 1.00 C ATOM 295 SG CYS A 18 22.877 8.421 5.348 1.00 1.00 S ATOM 0 H CYS A 18 21.063 9.942 4.211 1.00 1.00 H new ATOM 0 HA CYS A 18 22.095 11.953 6.124 1.00 1.00 H new ATOM 0 HB2 CYS A 18 23.502 10.139 6.948 1.00 1.00 H new ATOM 0 HB3 CYS A 18 21.796 9.754 7.067 1.00 1.00 H new ATOM 0 HG CYS A 18 21.838 8.215 4.594 1.00 1.00 H new ATOM 300 N GLY A 19 23.303 10.989 3.279 1.00 1.00 N ATOM 301 CA GLY A 19 24.325 11.236 2.276 1.00 1.00 C ATOM 302 C GLY A 19 25.323 10.078 2.214 1.00 1.00 C ATOM 303 O GLY A 19 26.235 10.083 1.388 1.00 1.00 O ATOM 0 H GLY A 19 22.505 10.445 2.950 1.00 1.00 H new ATOM 0 HA2 GLY A 19 23.857 11.371 1.301 1.00 1.00 H new ATOM 0 HA3 GLY A 19 24.851 12.162 2.508 1.00 1.00 H new ATOM 307 N LYS A 20 25.117 9.113 3.097 1.00 1.00 N ATOM 308 CA LYS A 20 25.987 7.950 3.153 1.00 1.00 C ATOM 309 C LYS A 20 25.607 6.980 2.033 1.00 1.00 C ATOM 310 O LYS A 20 24.426 6.733 1.795 1.00 1.00 O ATOM 311 CB LYS A 20 25.955 7.323 4.548 1.00 1.00 C ATOM 312 CG LYS A 20 27.370 7.021 5.046 1.00 1.00 C ATOM 313 CD LYS A 20 27.363 5.863 6.047 1.00 1.00 C ATOM 314 CE LYS A 20 27.901 6.311 7.407 1.00 1.00 C ATOM 315 NZ LYS A 20 26.962 7.256 8.050 1.00 1.00 N ATOM 0 H LYS A 20 24.360 9.112 3.780 1.00 1.00 H new ATOM 0 HA LYS A 20 27.024 8.241 2.984 1.00 1.00 H new ATOM 0 HB2 LYS A 20 25.458 7.999 5.243 1.00 1.00 H new ATOM 0 HB3 LYS A 20 25.370 6.404 4.524 1.00 1.00 H new ATOM 0 HG2 LYS A 20 28.012 6.772 4.201 1.00 1.00 H new ATOM 0 HG3 LYS A 20 27.792 7.910 5.515 1.00 1.00 H new ATOM 0 HD2 LYS A 20 26.348 5.482 6.161 1.00 1.00 H new ATOM 0 HD3 LYS A 20 27.970 5.043 5.664 1.00 1.00 H new ATOM 0 HE2 LYS A 20 28.050 5.443 8.050 1.00 1.00 H new ATOM 0 HE3 LYS A 20 28.874 6.785 7.281 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 27.318 7.511 8.994 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 26.880 8.114 7.468 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 26.028 6.809 8.141 1.00 1.00 H new ATOM 328 N GLU A 21 26.631 6.455 1.375 1.00 1.00 N ATOM 329 CA GLU A 21 26.418 5.517 0.286 1.00 1.00 C ATOM 330 C GLU A 21 26.325 4.089 0.826 1.00 1.00 C ATOM 331 O GLU A 21 27.054 3.720 1.746 1.00 1.00 O ATOM 332 CB GLU A 21 27.526 5.635 -0.763 1.00 1.00 C ATOM 333 CG GLU A 21 28.879 5.220 -0.181 1.00 1.00 C ATOM 334 CD GLU A 21 29.886 6.369 -0.262 1.00 1.00 C ATOM 335 OE1 GLU A 21 30.417 6.802 0.771 1.00 1.00 O ATOM 336 OE2 GLU A 21 30.111 6.813 -1.452 1.00 1.00 O ATOM 0 H GLU A 21 27.610 6.661 1.575 1.00 1.00 H new ATOM 0 HA GLU A 21 25.474 5.763 -0.200 1.00 1.00 H new ATOM 0 HB2 GLU A 21 27.287 5.007 -1.621 1.00 1.00 H new ATOM 0 HB3 GLU A 21 27.581 6.662 -1.125 1.00 1.00 H new ATOM 0 HG2 GLU A 21 28.754 4.914 0.858 1.00 1.00 H new ATOM 0 HG3 GLU A 21 29.263 4.356 -0.724 1.00 1.00 H new ATOM 344 N GLY A 22 25.421 3.323 0.233 1.00 1.00 N ATOM 345 CA GLY A 22 25.223 1.943 0.643 1.00 1.00 C ATOM 346 C GLY A 22 23.744 1.658 0.911 1.00 1.00 C ATOM 347 O GLY A 22 23.325 0.502 0.935 1.00 1.00 O ATOM 0 H GLY A 22 24.817 3.632 -0.529 1.00 1.00 H new ATOM 0 HA2 GLY A 22 25.591 1.273 -0.134 1.00 1.00 H new ATOM 0 HA3 GLY A 22 25.805 1.740 1.542 1.00 1.00 H new ATOM 351 N HIS A 23 22.993 2.732 1.107 1.00 1.00 N ATOM 352 CA HIS A 23 21.570 2.612 1.372 1.00 1.00 C ATOM 353 C HIS A 23 20.838 3.832 0.810 1.00 1.00 C ATOM 354 O HIS A 23 21.464 4.738 0.262 1.00 1.00 O ATOM 355 CB HIS A 23 21.311 2.402 2.865 1.00 1.00 C ATOM 356 CG HIS A 23 21.608 3.613 3.717 1.00 1.00 C ATOM 357 ND1 HIS A 23 22.894 3.993 4.059 1.00 1.00 N ATOM 358 CD2 HIS A 23 20.771 4.526 4.289 1.00 1.00 C ATOM 359 CE1 HIS A 23 22.823 5.085 4.805 1.00 1.00 C ATOM 360 NE2 HIS A 23 21.507 5.414 4.947 1.00 1.00 N ATOM 0 H HIS A 23 23.344 3.690 1.087 1.00 1.00 H new ATOM 0 HA HIS A 23 21.176 1.730 0.866 1.00 1.00 H new ATOM 0 HB2 HIS A 23 20.268 2.119 3.006 1.00 1.00 H new ATOM 0 HB3 HIS A 23 21.918 1.567 3.215 1.00 1.00 H new ATOM 0 HD1 HIS A 23 23.751 3.513 3.783 1.00 1.00 H new ATOM 0 HD2 HIS A 23 19.693 4.526 4.219 1.00 1.00 H new ATOM 0 HE1 HIS A 23 23.660 5.621 5.227 1.00 1.00 H new ATOM 368 N ILE A 24 19.522 3.816 0.965 1.00 1.00 N ATOM 369 CA ILE A 24 18.698 4.911 0.480 1.00 1.00 C ATOM 370 C ILE A 24 18.058 5.628 1.670 1.00 1.00 C ATOM 371 O ILE A 24 18.120 5.143 2.798 1.00 1.00 O ATOM 372 CB ILE A 24 17.686 4.403 -0.550 1.00 1.00 C ATOM 373 CG1 ILE A 24 17.229 2.982 -0.215 1.00 1.00 C ATOM 374 CG2 ILE A 24 18.249 4.505 -1.969 1.00 1.00 C ATOM 375 CD1 ILE A 24 16.208 2.480 -1.238 1.00 1.00 C ATOM 0 H ILE A 24 19.006 3.063 1.419 1.00 1.00 H new ATOM 0 HA ILE A 24 19.309 5.646 -0.043 1.00 1.00 H new ATOM 0 HB ILE A 24 16.805 5.043 -0.507 1.00 1.00 H new ATOM 0 HG12 ILE A 24 18.090 2.314 -0.197 1.00 1.00 H new ATOM 0 HG13 ILE A 24 16.790 2.963 0.782 1.00 1.00 H new ATOM 0 HG21 ILE A 24 17.510 4.138 -2.681 1.00 1.00 H new ATOM 0 HG22 ILE A 24 18.483 5.546 -2.194 1.00 1.00 H new ATOM 0 HG23 ILE A 24 19.156 3.905 -2.045 1.00 1.00 H new ATOM 0 HD11 ILE A 24 15.899 1.468 -0.977 1.00 1.00 H new ATOM 0 HD12 ILE A 24 15.338 3.137 -1.236 1.00 1.00 H new ATOM 0 HD13 ILE A 24 16.658 2.477 -2.231 1.00 1.00 H new ATOM 387 N ALA A 25 17.457 6.772 1.377 1.00 1.00 N ATOM 388 CA ALA A 25 16.806 7.561 2.409 1.00 1.00 C ATOM 389 C ALA A 25 15.682 6.737 3.042 1.00 1.00 C ATOM 390 O ALA A 25 15.509 6.748 4.259 1.00 1.00 O ATOM 391 CB ALA A 25 16.298 8.872 1.805 1.00 1.00 C ATOM 0 H ALA A 25 17.407 7.171 0.440 1.00 1.00 H new ATOM 0 HA ALA A 25 17.512 7.818 3.199 1.00 1.00 H new ATOM 0 HB1 ALA A 25 15.810 9.464 2.579 1.00 1.00 H new ATOM 0 HB2 ALA A 25 17.138 9.433 1.395 1.00 1.00 H new ATOM 0 HB3 ALA A 25 15.584 8.654 1.010 1.00 1.00 H new ATOM 397 N LYS A 26 14.947 6.042 2.186 1.00 1.00 N ATOM 398 CA LYS A 26 13.845 5.214 2.646 1.00 1.00 C ATOM 399 C LYS A 26 14.391 4.090 3.529 1.00 1.00 C ATOM 400 O LYS A 26 13.647 3.481 4.296 1.00 1.00 O ATOM 401 CB LYS A 26 13.017 4.717 1.460 1.00 1.00 C ATOM 402 CG LYS A 26 11.748 4.007 1.936 1.00 1.00 C ATOM 403 CD LYS A 26 11.845 2.497 1.707 1.00 1.00 C ATOM 404 CE LYS A 26 11.167 2.098 0.395 1.00 1.00 C ATOM 405 NZ LYS A 26 9.796 1.601 0.651 1.00 1.00 N ATOM 0 H LYS A 26 15.093 6.035 1.177 1.00 1.00 H new ATOM 0 HA LYS A 26 13.160 5.798 3.260 1.00 1.00 H new ATOM 0 HB2 LYS A 26 12.749 5.558 0.821 1.00 1.00 H new ATOM 0 HB3 LYS A 26 13.615 4.035 0.855 1.00 1.00 H new ATOM 0 HG2 LYS A 26 11.590 4.208 2.996 1.00 1.00 H new ATOM 0 HG3 LYS A 26 10.884 4.404 1.404 1.00 1.00 H new ATOM 0 HD2 LYS A 26 12.892 2.195 1.686 1.00 1.00 H new ATOM 0 HD3 LYS A 26 11.377 1.969 2.538 1.00 1.00 H new ATOM 0 HE2 LYS A 26 11.130 2.955 -0.278 1.00 1.00 H new ATOM 0 HE3 LYS A 26 11.753 1.326 -0.104 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 9.350 1.334 -0.250 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 9.839 0.770 1.275 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 9.235 2.349 1.107 1.00 1.00 H new ATOM 418 N ASN A 27 15.687 3.849 3.391 1.00 1.00 N ATOM 419 CA ASN A 27 16.341 2.809 4.166 1.00 1.00 C ATOM 420 C ASN A 27 17.370 3.447 5.101 1.00 1.00 C ATOM 421 O ASN A 27 18.384 2.831 5.427 1.00 1.00 O ATOM 422 CB ASN A 27 17.076 1.823 3.256 1.00 1.00 C ATOM 423 CG ASN A 27 17.229 0.460 3.933 1.00 1.00 C ATOM 424 OD1 ASN A 27 16.363 -0.397 3.864 1.00 1.00 O ATOM 425 ND2 ASN A 27 18.375 0.308 4.590 1.00 1.00 N ATOM 0 H ASN A 27 16.301 4.356 2.754 1.00 1.00 H new ATOM 0 HA ASN A 27 15.575 2.277 4.730 1.00 1.00 H new ATOM 0 HB2 ASN A 27 16.528 1.709 2.321 1.00 1.00 H new ATOM 0 HB3 ASN A 27 18.059 2.220 3.003 1.00 1.00 H new ATOM 0 HD21 ASN A 27 18.572 -0.567 5.076 1.00 1.00 H new ATOM 0 HD22 ASN A 27 19.057 1.066 4.608 1.00 1.00 H new ATOM 432 N CYS A 28 17.074 4.673 5.506 1.00 1.00 N ATOM 433 CA CYS A 28 17.961 5.401 6.397 1.00 1.00 C ATOM 434 C CYS A 28 17.628 5.004 7.837 1.00 1.00 C ATOM 435 O CYS A 28 16.491 5.157 8.279 1.00 1.00 O ATOM 436 CB CYS A 28 17.860 6.913 6.185 1.00 1.00 C ATOM 437 SG CYS A 28 19.244 7.758 7.034 1.00 1.00 S ATOM 0 H CYS A 28 16.232 5.181 5.234 1.00 1.00 H new ATOM 0 HA CYS A 28 18.996 5.138 6.178 1.00 1.00 H new ATOM 0 HB2 CYS A 28 17.882 7.141 5.119 1.00 1.00 H new ATOM 0 HB3 CYS A 28 16.908 7.280 6.570 1.00 1.00 H new ATOM 0 HG CYS A 28 20.134 8.120 6.158 1.00 1.00 H new ATOM 561 N CYS A 36 30.494 9.153 20.652 1.00 1.00 N ATOM 562 CA CYS A 36 31.570 8.650 19.815 1.00 1.00 C ATOM 563 C CYS A 36 31.898 7.224 20.261 1.00 1.00 C ATOM 564 O CYS A 36 32.327 7.006 21.393 1.00 1.00 O ATOM 565 CB CYS A 36 32.798 9.560 19.865 1.00 1.00 C ATOM 566 SG CYS A 36 34.064 8.969 18.683 1.00 1.00 S ATOM 0 HA CYS A 36 31.250 8.640 18.773 1.00 1.00 H new ATOM 0 HB2 CYS A 36 32.512 10.584 19.623 1.00 1.00 H new ATOM 0 HB3 CYS A 36 33.209 9.574 20.874 1.00 1.00 H new ATOM 0 HG CYS A 36 34.757 9.979 18.248 1.00 1.00 H new ATOM 571 N TRP A 37 31.684 6.288 19.348 1.00 1.00 N ATOM 572 CA TRP A 37 31.951 4.889 19.633 1.00 1.00 C ATOM 573 C TRP A 37 33.392 4.588 19.214 1.00 1.00 C ATOM 574 O TRP A 37 33.781 3.426 19.106 1.00 1.00 O ATOM 575 CB TRP A 37 30.927 3.984 18.945 1.00 1.00 C ATOM 576 CG TRP A 37 30.832 2.581 19.548 1.00 1.00 C ATOM 577 CD1 TRP A 37 31.706 1.971 20.361 1.00 1.00 C ATOM 578 CD2 TRP A 37 29.764 1.631 19.351 1.00 1.00 C ATOM 579 NE1 TRP A 37 31.280 0.704 20.702 1.00 1.00 N ATOM 580 CE2 TRP A 37 30.062 0.490 20.068 1.00 1.00 C ATOM 581 CE3 TRP A 37 28.584 1.732 18.593 1.00 1.00 C ATOM 582 CZ2 TRP A 37 29.230 -0.636 20.098 1.00 1.00 C ATOM 583 CZ3 TRP A 37 27.764 0.599 18.632 1.00 1.00 C ATOM 584 CH2 TRP A 37 28.050 -0.558 19.349 1.00 1.00 C ATOM 0 H TRP A 37 31.328 6.472 18.410 1.00 1.00 H new ATOM 0 HA TRP A 37 31.849 4.686 20.699 1.00 1.00 H new ATOM 0 HB2 TRP A 37 29.947 4.457 18.996 1.00 1.00 H new ATOM 0 HB3 TRP A 37 31.185 3.898 17.889 1.00 1.00 H new ATOM 0 HD1 TRP A 37 32.628 2.416 20.706 1.00 1.00 H new ATOM 0 HE1 TRP A 37 31.769 0.045 21.308 1.00 1.00 H new ATOM 0 HE3 TRP A 37 28.330 2.615 18.025 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 29.485 -1.517 20.668 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 26.845 0.625 18.066 1.00 1.00 H new ATOM 0 HH2 TRP A 37 27.365 -1.392 19.328 1.00 1.00 H new ATOM 595 N LYS A 38 34.144 5.655 18.989 1.00 1.00 N ATOM 596 CA LYS A 38 35.533 5.520 18.584 1.00 1.00 C ATOM 597 C LYS A 38 36.440 5.843 19.774 1.00 1.00 C ATOM 598 O LYS A 38 37.414 5.135 20.025 1.00 1.00 O ATOM 599 CB LYS A 38 35.816 6.374 17.346 1.00 1.00 C ATOM 600 CG LYS A 38 37.094 5.913 16.643 1.00 1.00 C ATOM 601 CD LYS A 38 37.210 6.538 15.251 1.00 1.00 C ATOM 602 CE LYS A 38 37.108 5.470 14.160 1.00 1.00 C ATOM 603 NZ LYS A 38 38.340 4.651 14.120 1.00 1.00 N ATOM 0 H LYS A 38 33.818 6.617 19.079 1.00 1.00 H new ATOM 0 HA LYS A 38 35.746 4.492 18.289 1.00 1.00 H new ATOM 0 HB2 LYS A 38 34.974 6.311 16.656 1.00 1.00 H new ATOM 0 HB3 LYS A 38 35.913 7.420 17.636 1.00 1.00 H new ATOM 0 HG2 LYS A 38 37.962 6.187 17.242 1.00 1.00 H new ATOM 0 HG3 LYS A 38 37.095 4.826 16.559 1.00 1.00 H new ATOM 0 HD2 LYS A 38 36.422 7.279 15.114 1.00 1.00 H new ATOM 0 HD3 LYS A 38 38.161 7.064 15.163 1.00 1.00 H new ATOM 0 HE2 LYS A 38 36.245 4.831 14.348 1.00 1.00 H new ATOM 0 HE3 LYS A 38 36.948 5.945 13.192 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 38.297 3.999 13.311 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 39.167 5.273 14.020 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 38.422 4.104 15.001 1.00 1.00 H new ATOM 616 N CYS A 39 36.087 6.911 20.473 1.00 1.00 N ATOM 617 CA CYS A 39 36.857 7.335 21.630 1.00 1.00 C ATOM 618 C CYS A 39 36.042 7.029 22.888 1.00 1.00 C ATOM 619 O CYS A 39 36.601 6.880 23.974 1.00 1.00 O ATOM 620 CB CYS A 39 37.238 8.815 21.544 1.00 1.00 C ATOM 621 SG CYS A 39 35.743 9.832 21.267 1.00 1.00 S ATOM 0 H CYS A 39 35.278 7.495 20.261 1.00 1.00 H new ATOM 0 HA CYS A 39 37.798 6.786 21.665 1.00 1.00 H new ATOM 0 HB2 CYS A 39 37.733 9.125 22.464 1.00 1.00 H new ATOM 0 HB3 CYS A 39 37.948 8.969 20.732 1.00 1.00 H new ATOM 0 HG CYS A 39 35.207 9.514 20.126 1.00 1.00 H new ATOM 626 N GLY A 40 34.733 6.944 22.701 1.00 1.00 N ATOM 627 CA GLY A 40 33.835 6.659 23.807 1.00 1.00 C ATOM 628 C GLY A 40 33.390 7.948 24.499 1.00 1.00 C ATOM 629 O GLY A 40 32.736 7.905 25.540 1.00 1.00 O ATOM 0 H GLY A 40 34.273 7.068 21.799 1.00 1.00 H new ATOM 0 HA2 GLY A 40 32.962 6.119 23.441 1.00 1.00 H new ATOM 0 HA3 GLY A 40 34.333 6.009 24.526 1.00 1.00 H new ATOM 633 N LYS A 41 33.761 9.066 23.893 1.00 1.00 N ATOM 634 CA LYS A 41 33.408 10.366 24.437 1.00 1.00 C ATOM 635 C LYS A 41 32.171 10.899 23.711 1.00 1.00 C ATOM 636 O LYS A 41 31.992 10.653 22.520 1.00 1.00 O ATOM 637 CB LYS A 41 34.608 11.314 24.385 1.00 1.00 C ATOM 638 CG LYS A 41 35.674 10.905 25.404 1.00 1.00 C ATOM 639 CD LYS A 41 35.693 11.868 26.593 1.00 1.00 C ATOM 640 CE LYS A 41 35.068 11.223 27.831 1.00 1.00 C ATOM 641 NZ LYS A 41 34.594 12.261 28.773 1.00 1.00 N ATOM 0 H LYS A 41 34.303 9.098 23.030 1.00 1.00 H new ATOM 0 HA LYS A 41 33.147 10.279 25.492 1.00 1.00 H new ATOM 0 HB2 LYS A 41 35.037 11.309 23.383 1.00 1.00 H new ATOM 0 HB3 LYS A 41 34.280 12.334 24.586 1.00 1.00 H new ATOM 0 HG2 LYS A 41 35.477 9.892 25.755 1.00 1.00 H new ATOM 0 HG3 LYS A 41 36.653 10.892 24.926 1.00 1.00 H new ATOM 0 HD2 LYS A 41 36.720 12.162 26.811 1.00 1.00 H new ATOM 0 HD3 LYS A 41 35.148 12.777 26.338 1.00 1.00 H new ATOM 0 HE2 LYS A 41 34.235 10.585 27.535 1.00 1.00 H new ATOM 0 HE3 LYS A 41 35.800 10.583 28.324 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 34.173 11.806 29.608 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 35.396 12.853 29.069 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 33.880 12.855 28.305 1.00 1.00 H new ATOM 654 N GLU A 42 31.350 11.621 24.460 1.00 1.00 N ATOM 655 CA GLU A 42 30.135 12.191 23.902 1.00 1.00 C ATOM 656 C GLU A 42 30.374 13.644 23.486 1.00 1.00 C ATOM 657 O GLU A 42 31.336 14.270 23.928 1.00 1.00 O ATOM 658 CB GLU A 42 28.975 12.088 24.895 1.00 1.00 C ATOM 659 CG GLU A 42 29.128 13.108 26.024 1.00 1.00 C ATOM 660 CD GLU A 42 29.212 12.411 27.384 1.00 1.00 C ATOM 661 OE1 GLU A 42 30.166 11.661 27.639 1.00 1.00 O ATOM 662 OE2 GLU A 42 28.241 12.674 28.192 1.00 1.00 O ATOM 0 H GLU A 42 31.502 11.824 25.448 1.00 1.00 H new ATOM 0 HA GLU A 42 29.862 11.620 23.015 1.00 1.00 H new ATOM 0 HB2 GLU A 42 28.031 12.254 24.376 1.00 1.00 H new ATOM 0 HB3 GLU A 42 28.937 11.082 25.312 1.00 1.00 H new ATOM 0 HG2 GLU A 42 30.026 13.705 25.861 1.00 1.00 H new ATOM 0 HG3 GLU A 42 28.282 13.796 26.015 1.00 1.00 H new ATOM 670 N GLY A 43 29.480 14.138 22.641 1.00 1.00 N ATOM 671 CA GLY A 43 29.581 15.506 22.161 1.00 1.00 C ATOM 672 C GLY A 43 29.989 15.540 20.686 1.00 1.00 C ATOM 673 O GLY A 43 29.641 16.473 19.964 1.00 1.00 O ATOM 0 H GLY A 43 28.683 13.616 22.277 1.00 1.00 H new ATOM 0 HA2 GLY A 43 28.624 16.012 22.289 1.00 1.00 H new ATOM 0 HA3 GLY A 43 30.312 16.052 22.757 1.00 1.00 H new ATOM 677 N HIS A 44 30.720 14.511 20.284 1.00 1.00 N ATOM 678 CA HIS A 44 31.179 14.412 18.908 1.00 1.00 C ATOM 679 C HIS A 44 30.945 12.991 18.391 1.00 1.00 C ATOM 680 O HIS A 44 30.070 12.283 18.885 1.00 1.00 O ATOM 681 CB HIS A 44 32.639 14.854 18.789 1.00 1.00 C ATOM 682 CG HIS A 44 33.631 13.844 19.313 1.00 1.00 C ATOM 683 ND1 HIS A 44 34.044 13.814 20.634 1.00 1.00 N ATOM 684 CD2 HIS A 44 34.287 12.829 18.681 1.00 1.00 C ATOM 685 CE1 HIS A 44 34.910 12.822 20.779 1.00 1.00 C ATOM 686 NE2 HIS A 44 35.060 12.213 19.567 1.00 1.00 N ATOM 0 H HIS A 44 31.006 13.739 20.886 1.00 1.00 H new ATOM 0 HA HIS A 44 30.603 15.090 18.278 1.00 1.00 H new ATOM 0 HB2 HIS A 44 32.862 15.057 17.742 1.00 1.00 H new ATOM 0 HB3 HIS A 44 32.770 15.791 19.331 1.00 1.00 H new ATOM 0 HD2 HIS A 44 34.193 12.570 17.637 1.00 1.00 H new ATOM 0 HE1 HIS A 44 35.409 12.544 21.695 1.00 1.00 H new ATOM 0 HE2 HIS A 44 35.666 11.416 19.374 1.00 1.00 H new ATOM 694 N GLN A 45 31.744 12.618 17.402 1.00 1.00 N ATOM 695 CA GLN A 45 31.636 11.294 16.812 1.00 1.00 C ATOM 696 C GLN A 45 32.646 11.136 15.674 1.00 1.00 C ATOM 697 O GLN A 45 33.438 12.040 15.412 1.00 1.00 O ATOM 698 CB GLN A 45 30.212 11.027 16.323 1.00 1.00 C ATOM 699 CG GLN A 45 29.615 12.273 15.666 1.00 1.00 C ATOM 700 CD GLN A 45 28.596 12.945 16.589 1.00 1.00 C ATOM 701 OE1 GLN A 45 27.732 12.309 17.170 1.00 1.00 O ATOM 702 NE2 GLN A 45 28.744 14.262 16.690 1.00 1.00 N ATOM 0 H GLN A 45 32.469 13.209 16.994 1.00 1.00 H new ATOM 0 HA GLN A 45 31.866 10.555 17.580 1.00 1.00 H new ATOM 0 HB2 GLN A 45 30.217 10.203 15.610 1.00 1.00 H new ATOM 0 HB3 GLN A 45 29.587 10.719 17.162 1.00 1.00 H new ATOM 0 HG2 GLN A 45 30.411 12.977 15.423 1.00 1.00 H new ATOM 0 HG3 GLN A 45 29.135 11.999 14.727 1.00 1.00 H new ATOM 0 HE21 GLN A 45 29.489 14.732 16.176 1.00 1.00 H new ATOM 0 HE22 GLN A 45 28.113 14.802 17.281 1.00 1.00 H new ATOM 711 N MET A 46 32.584 9.982 15.026 1.00 1.00 N ATOM 712 CA MET A 46 33.483 9.694 13.922 1.00 1.00 C ATOM 713 C MET A 46 33.483 10.836 12.903 1.00 1.00 C ATOM 714 O MET A 46 34.534 11.210 12.385 1.00 1.00 O ATOM 715 CB MET A 46 33.049 8.398 13.234 1.00 1.00 C ATOM 716 CG MET A 46 33.849 8.163 11.952 1.00 1.00 C ATOM 717 SD MET A 46 34.460 6.486 11.912 1.00 1.00 S ATOM 718 CE MET A 46 32.961 5.620 11.477 1.00 1.00 C ATOM 0 H MET A 46 31.925 9.235 15.245 1.00 1.00 H new ATOM 0 HA MET A 46 34.492 9.585 14.319 1.00 1.00 H new ATOM 0 HB2 MET A 46 33.189 7.557 13.913 1.00 1.00 H new ATOM 0 HB3 MET A 46 31.986 8.445 13.000 1.00 1.00 H new ATOM 0 HG2 MET A 46 33.220 8.350 11.082 1.00 1.00 H new ATOM 0 HG3 MET A 46 34.682 8.864 11.900 1.00 1.00 H new ATOM 0 HE1 MET A 46 33.165 4.551 11.409 1.00 1.00 H new ATOM 0 HE2 MET A 46 32.204 5.797 12.241 1.00 1.00 H new ATOM 0 HE3 MET A 46 32.598 5.982 10.515 1.00 1.00 H new ATOM 728 N LYS A 47 32.293 11.359 12.648 1.00 1.00 N ATOM 729 CA LYS A 47 32.143 12.451 11.701 1.00 1.00 C ATOM 730 C LYS A 47 33.302 13.434 11.875 1.00 1.00 C ATOM 731 O LYS A 47 33.717 14.085 10.917 1.00 1.00 O ATOM 732 CB LYS A 47 30.763 13.096 11.842 1.00 1.00 C ATOM 733 CG LYS A 47 30.508 14.097 10.713 1.00 1.00 C ATOM 734 CD LYS A 47 30.742 15.532 11.190 1.00 1.00 C ATOM 735 CE LYS A 47 29.539 16.051 11.980 1.00 1.00 C ATOM 736 NZ LYS A 47 29.795 15.956 13.435 1.00 1.00 N ATOM 0 H LYS A 47 31.424 11.047 13.081 1.00 1.00 H new ATOM 0 HA LYS A 47 32.192 12.078 10.678 1.00 1.00 H new ATOM 0 HB2 LYS A 47 29.994 12.324 11.829 1.00 1.00 H new ATOM 0 HB3 LYS A 47 30.691 13.602 12.805 1.00 1.00 H new ATOM 0 HG2 LYS A 47 31.166 13.878 9.872 1.00 1.00 H new ATOM 0 HG3 LYS A 47 29.485 13.992 10.353 1.00 1.00 H new ATOM 0 HD2 LYS A 47 31.635 15.570 11.814 1.00 1.00 H new ATOM 0 HD3 LYS A 47 30.924 16.179 10.332 1.00 1.00 H new ATOM 0 HE2 LYS A 47 29.337 17.087 11.707 1.00 1.00 H new ATOM 0 HE3 LYS A 47 28.651 15.474 11.722 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 29.661 16.890 13.873 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 29.133 15.276 13.860 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 30.771 15.635 13.596 1.00 1.00 H new ATOM 749 N ASP A 48 33.792 13.510 13.103 1.00 1.00 N ATOM 750 CA ASP A 48 34.896 14.403 13.415 1.00 1.00 C ATOM 751 C ASP A 48 35.626 13.889 14.657 1.00 1.00 C ATOM 752 O ASP A 48 36.028 14.674 15.514 1.00 1.00 O ATOM 753 CB ASP A 48 34.393 15.817 13.713 1.00 1.00 C ATOM 754 CG ASP A 48 34.160 16.694 12.481 1.00 1.00 C ATOM 755 OD1 ASP A 48 34.780 16.492 11.427 1.00 1.00 O ATOM 756 OD2 ASP A 48 33.286 17.631 12.636 1.00 1.00 O ATOM 0 H ASP A 48 33.445 12.968 13.894 1.00 1.00 H new ATOM 0 HA ASP A 48 35.561 14.431 12.552 1.00 1.00 H new ATOM 0 HB2 ASP A 48 33.459 15.744 14.270 1.00 1.00 H new ATOM 0 HB3 ASP A 48 35.114 16.313 14.363 1.00 1.00 H new ATOM 762 N CYS A 49 35.778 12.574 14.714 1.00 1.00 N ATOM 763 CA CYS A 49 36.453 11.946 15.837 1.00 1.00 C ATOM 764 C CYS A 49 37.955 12.206 15.700 1.00 1.00 C ATOM 765 O CYS A 49 38.425 13.309 15.977 1.00 1.00 O ATOM 766 CB CYS A 49 36.138 10.451 15.922 1.00 1.00 C ATOM 767 SG CYS A 49 37.148 9.674 17.236 1.00 1.00 S ATOM 0 H CYS A 49 35.445 11.926 14.000 1.00 1.00 H new ATOM 0 HA CYS A 49 36.093 12.380 16.770 1.00 1.00 H new ATOM 0 HB2 CYS A 49 35.078 10.305 16.132 1.00 1.00 H new ATOM 0 HB3 CYS A 49 36.342 9.973 14.964 1.00 1.00 H new ATOM 0 HG CYS A 49 36.366 9.188 18.154 1.00 1.00 H new