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 40:sc= -1.07 USER MOD Set 1.2: A 39 CYS SG : rot -54:sc= -3.87! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -9.14! C(o=-14!,f=-22!) USER MOD Set 1.4: A 49 CYS SG : rot 93:sc=-0.000639 USER MOD Set 2.1: A 26 LYS NZ :NH3+ -115:sc= 0.505 (180deg=0) USER MOD Set 2.2: A 27 ASN : amide:sc= -0.0971! C(o=0.41!,f=-12!) USER MOD Set 3.1: A 15 CYS SG : rot 158:sc= -0.613 USER MOD Set 3.2: A 17 ASN : amide:sc= 1.25 K(o=0.0082,f=-0.74) USER MOD Set 3.3: A 18 CYS SG : rot -60:sc= 0.632 USER MOD Set 3.4: A 23 HIS : no HE2:sc= -2.37 K(o=0.0082,f=-3.3) USER MOD Set 3.5: A 28 CYS SG : rot 105:sc= 1.1 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0979) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 0.976 -16.532 -18.961 1.00 1.00 N ATOM 210 CA VAL A 13 -0.077 -17.185 -18.201 1.00 1.00 C ATOM 211 C VAL A 13 0.445 -18.516 -17.655 1.00 1.00 C ATOM 212 O VAL A 13 1.429 -19.055 -18.159 1.00 1.00 O ATOM 213 CB VAL A 13 -1.326 -17.345 -19.070 1.00 1.00 C ATOM 214 CG1 VAL A 13 -1.811 -15.989 -19.588 1.00 1.00 C ATOM 215 CG2 VAL A 13 -1.071 -18.314 -20.226 1.00 1.00 C ATOM 0 HA VAL A 13 -0.367 -16.574 -17.346 1.00 1.00 H new ATOM 0 HB VAL A 13 -2.114 -17.768 -18.447 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -2.700 -16.131 -20.203 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -2.053 -15.343 -18.744 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -1.026 -15.526 -20.186 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -1.975 -18.409 -20.827 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -0.260 -17.934 -20.847 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -0.796 -19.291 -19.828 1.00 1.00 H new ATOM 225 N LYS A 14 -0.238 -19.006 -16.630 1.00 1.00 N ATOM 226 CA LYS A 14 0.145 -20.263 -16.009 1.00 1.00 C ATOM 227 C LYS A 14 -1.089 -21.158 -15.878 1.00 1.00 C ATOM 228 O LYS A 14 -2.128 -20.721 -15.384 1.00 1.00 O ATOM 229 CB LYS A 14 0.864 -20.009 -14.683 1.00 1.00 C ATOM 230 CG LYS A 14 -0.040 -19.256 -13.705 1.00 1.00 C ATOM 231 CD LYS A 14 0.545 -17.883 -13.364 1.00 1.00 C ATOM 232 CE LYS A 14 0.198 -17.481 -11.929 1.00 1.00 C ATOM 233 NZ LYS A 14 1.415 -17.461 -11.088 1.00 1.00 N ATOM 0 H LYS A 14 -1.053 -18.556 -16.215 1.00 1.00 H new ATOM 0 HA LYS A 14 0.861 -20.795 -16.636 1.00 1.00 H new ATOM 0 HB2 LYS A 14 1.170 -20.958 -14.244 1.00 1.00 H new ATOM 0 HB3 LYS A 14 1.772 -19.433 -14.862 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -1.032 -19.135 -14.141 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -0.162 -19.840 -12.793 1.00 1.00 H new ATOM 0 HD2 LYS A 14 1.628 -17.904 -13.488 1.00 1.00 H new ATOM 0 HD3 LYS A 14 0.159 -17.137 -14.058 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -0.271 -16.497 -11.924 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -0.527 -18.182 -11.514 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 1.162 -17.186 -10.117 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 1.846 -18.407 -11.079 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 2.094 -16.775 -11.476 1.00 1.00 H new ATOM 246 N CYS A 15 -0.935 -22.395 -16.328 1.00 1.00 N ATOM 247 CA CYS A 15 -2.023 -23.355 -16.267 1.00 1.00 C ATOM 248 C CYS A 15 -2.270 -23.708 -14.799 1.00 1.00 C ATOM 249 O CYS A 15 -1.439 -24.355 -14.164 1.00 1.00 O ATOM 250 CB CYS A 15 -1.731 -24.597 -17.111 1.00 1.00 C ATOM 251 SG CYS A 15 -3.165 -25.733 -17.072 1.00 1.00 S ATOM 0 H CYS A 15 -0.072 -22.754 -16.737 1.00 1.00 H new ATOM 0 HA CYS A 15 -2.925 -22.913 -16.691 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -1.516 -24.306 -18.139 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -0.844 -25.105 -16.731 1.00 1.00 H new ATOM 0 HG CYS A 15 -3.126 -26.517 -18.108 1.00 1.00 H new ATOM 256 N PHE A 16 -3.417 -23.268 -14.302 1.00 1.00 N ATOM 257 CA PHE A 16 -3.783 -23.530 -12.920 1.00 1.00 C ATOM 258 C PHE A 16 -4.482 -24.884 -12.786 1.00 1.00 C ATOM 259 O PHE A 16 -4.992 -25.221 -11.718 1.00 1.00 O ATOM 260 CB PHE A 16 -4.753 -22.425 -12.498 1.00 1.00 C ATOM 261 CG PHE A 16 -4.088 -21.262 -11.759 1.00 1.00 C ATOM 262 CD1 PHE A 16 -3.294 -21.506 -10.683 1.00 1.00 C ATOM 263 CD2 PHE A 16 -4.291 -19.984 -12.179 1.00 1.00 C ATOM 264 CE1 PHE A 16 -2.677 -20.426 -9.997 1.00 1.00 C ATOM 265 CE2 PHE A 16 -3.674 -18.905 -11.494 1.00 1.00 C ATOM 266 CZ PHE A 16 -2.879 -19.149 -10.417 1.00 1.00 C ATOM 0 H PHE A 16 -4.105 -22.732 -14.831 1.00 1.00 H new ATOM 0 HA PHE A 16 -2.890 -23.549 -12.295 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -5.256 -22.039 -13.385 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -5.523 -22.856 -11.858 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -3.132 -22.521 -10.350 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -4.922 -19.791 -13.034 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -2.047 -20.619 -9.141 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -3.835 -17.891 -11.827 1.00 1.00 H new ATOM 0 HZ PHE A 16 -2.409 -18.328 -9.896 1.00 1.00 H new ATOM 276 N ASN A 17 -4.483 -25.626 -13.884 1.00 1.00 N ATOM 277 CA ASN A 17 -5.110 -26.936 -13.902 1.00 1.00 C ATOM 278 C ASN A 17 -4.050 -28.008 -13.646 1.00 1.00 C ATOM 279 O ASN A 17 -4.270 -28.929 -12.860 1.00 1.00 O ATOM 280 CB ASN A 17 -5.752 -27.221 -15.262 1.00 1.00 C ATOM 281 CG ASN A 17 -6.572 -28.511 -15.222 1.00 1.00 C ATOM 282 OD1 ASN A 17 -7.505 -28.661 -14.450 1.00 1.00 O ATOM 283 ND2 ASN A 17 -6.174 -29.433 -16.093 1.00 1.00 N ATOM 0 H ASN A 17 -4.059 -25.344 -14.768 1.00 1.00 H new ATOM 0 HA ASN A 17 -5.879 -26.952 -13.130 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -6.393 -26.387 -15.547 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -4.977 -27.302 -16.024 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -6.657 -30.330 -16.143 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -5.385 -29.244 -16.711 1.00 1.00 H new ATOM 290 N CYS A 18 -2.922 -27.854 -14.324 1.00 1.00 N ATOM 291 CA CYS A 18 -1.827 -28.798 -14.180 1.00 1.00 C ATOM 292 C CYS A 18 -0.723 -28.130 -13.357 1.00 1.00 C ATOM 293 O CYS A 18 -0.074 -28.780 -12.539 1.00 1.00 O ATOM 294 CB CYS A 18 -1.314 -29.281 -15.538 1.00 1.00 C ATOM 295 SG CYS A 18 -0.817 -27.850 -16.564 1.00 1.00 S ATOM 0 H CYS A 18 -2.743 -27.089 -14.975 1.00 1.00 H new ATOM 0 HA CYS A 18 -2.178 -29.690 -13.660 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -0.466 -29.951 -15.398 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -2.090 -29.852 -16.047 1.00 1.00 H new ATOM 0 HG CYS A 18 -1.842 -27.073 -16.750 1.00 1.00 H new ATOM 300 N GLY A 19 -0.543 -26.840 -13.603 1.00 1.00 N ATOM 301 CA GLY A 19 0.471 -26.078 -12.896 1.00 1.00 C ATOM 302 C GLY A 19 1.604 -25.666 -13.838 1.00 1.00 C ATOM 303 O GLY A 19 2.504 -24.925 -13.446 1.00 1.00 O ATOM 0 H GLY A 19 -1.083 -26.304 -14.282 1.00 1.00 H new ATOM 0 HA2 GLY A 19 0.020 -25.190 -12.453 1.00 1.00 H new ATOM 0 HA3 GLY A 19 0.873 -26.674 -12.077 1.00 1.00 H new ATOM 307 N LYS A 20 1.522 -26.164 -15.063 1.00 1.00 N ATOM 308 CA LYS A 20 2.529 -25.857 -16.064 1.00 1.00 C ATOM 309 C LYS A 20 2.362 -24.406 -16.521 1.00 1.00 C ATOM 310 O LYS A 20 1.256 -23.977 -16.845 1.00 1.00 O ATOM 311 CB LYS A 20 2.475 -26.872 -17.208 1.00 1.00 C ATOM 312 CG LYS A 20 3.883 -27.234 -17.687 1.00 1.00 C ATOM 313 CD LYS A 20 3.850 -27.796 -19.109 1.00 1.00 C ATOM 314 CE LYS A 20 4.892 -27.110 -19.994 1.00 1.00 C ATOM 315 NZ LYS A 20 4.318 -25.904 -20.631 1.00 1.00 N ATOM 0 H LYS A 20 0.774 -26.778 -15.385 1.00 1.00 H new ATOM 0 HA LYS A 20 3.528 -25.945 -15.638 1.00 1.00 H new ATOM 0 HB2 LYS A 20 1.957 -27.772 -16.876 1.00 1.00 H new ATOM 0 HB3 LYS A 20 1.899 -26.460 -18.037 1.00 1.00 H new ATOM 0 HG2 LYS A 20 4.520 -26.350 -17.656 1.00 1.00 H new ATOM 0 HG3 LYS A 20 4.323 -27.968 -17.012 1.00 1.00 H new ATOM 0 HD2 LYS A 20 4.039 -28.869 -19.084 1.00 1.00 H new ATOM 0 HD3 LYS A 20 2.857 -27.657 -19.536 1.00 1.00 H new ATOM 0 HE2 LYS A 20 5.761 -26.834 -19.396 1.00 1.00 H new ATOM 0 HE3 LYS A 20 5.240 -27.803 -20.760 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 5.039 -25.450 -21.228 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 3.503 -26.176 -21.217 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 4.008 -25.237 -19.896 1.00 1.00 H new ATOM 328 N GLU A 21 3.477 -23.691 -16.534 1.00 1.00 N ATOM 329 CA GLU A 21 3.468 -22.298 -16.946 1.00 1.00 C ATOM 330 C GLU A 21 3.631 -22.192 -18.464 1.00 1.00 C ATOM 331 O GLU A 21 4.516 -22.820 -19.042 1.00 1.00 O ATOM 332 CB GLU A 21 4.558 -21.504 -16.222 1.00 1.00 C ATOM 333 CG GLU A 21 5.951 -21.961 -16.659 1.00 1.00 C ATOM 334 CD GLU A 21 7.037 -21.301 -15.807 1.00 1.00 C ATOM 335 OE1 GLU A 21 6.947 -20.101 -15.508 1.00 1.00 O ATOM 336 OE2 GLU A 21 8.000 -22.082 -15.451 1.00 1.00 O ATOM 0 H GLU A 21 4.393 -24.050 -16.266 1.00 1.00 H new ATOM 0 HA GLU A 21 2.506 -21.865 -16.672 1.00 1.00 H new ATOM 0 HB2 GLU A 21 4.438 -20.441 -16.431 1.00 1.00 H new ATOM 0 HB3 GLU A 21 4.451 -21.631 -15.145 1.00 1.00 H new ATOM 0 HG2 GLU A 21 6.025 -23.045 -16.573 1.00 1.00 H new ATOM 0 HG3 GLU A 21 6.106 -21.713 -17.709 1.00 1.00 H new ATOM 344 N GLY A 22 2.761 -21.393 -19.066 1.00 1.00 N ATOM 345 CA GLY A 22 2.797 -21.197 -20.505 1.00 1.00 C ATOM 346 C GLY A 22 1.385 -21.187 -21.092 1.00 1.00 C ATOM 347 O GLY A 22 1.051 -20.323 -21.901 1.00 1.00 O ATOM 0 H GLY A 22 2.027 -20.874 -18.583 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.297 -20.256 -20.735 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.382 -21.991 -20.969 1.00 1.00 H new ATOM 351 N HIS A 23 0.592 -22.158 -20.662 1.00 1.00 N ATOM 352 CA HIS A 23 -0.777 -22.271 -21.135 1.00 1.00 C ATOM 353 C HIS A 23 -1.742 -22.090 -19.961 1.00 1.00 C ATOM 354 O HIS A 23 -1.338 -22.173 -18.802 1.00 1.00 O ATOM 355 CB HIS A 23 -0.987 -23.593 -21.877 1.00 1.00 C ATOM 356 CG HIS A 23 -1.032 -24.803 -20.976 1.00 1.00 C ATOM 357 ND1 HIS A 23 0.108 -25.427 -20.501 1.00 1.00 N ATOM 358 CD2 HIS A 23 -2.091 -25.497 -20.467 1.00 1.00 C ATOM 359 CE1 HIS A 23 -0.259 -26.449 -19.742 1.00 1.00 C ATOM 360 NE2 HIS A 23 -1.622 -26.491 -19.723 1.00 1.00 N ATOM 0 H HIS A 23 0.872 -22.874 -19.991 1.00 1.00 H new ATOM 0 HA HIS A 23 -0.984 -21.480 -21.855 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -1.919 -23.538 -22.440 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -0.183 -23.722 -22.602 1.00 1.00 H new ATOM 0 HD1 HIS A 23 1.068 -25.147 -20.701 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -3.134 -25.275 -20.640 1.00 1.00 H new ATOM 0 HE1 HIS A 23 0.404 -27.129 -19.229 1.00 1.00 H new ATOM 368 N ILE A 24 -2.999 -21.847 -20.302 1.00 1.00 N ATOM 369 CA ILE A 24 -4.025 -21.654 -19.292 1.00 1.00 C ATOM 370 C ILE A 24 -4.792 -22.963 -19.093 1.00 1.00 C ATOM 371 O ILE A 24 -4.696 -23.873 -19.914 1.00 1.00 O ATOM 372 CB ILE A 24 -4.918 -20.467 -19.656 1.00 1.00 C ATOM 373 CG1 ILE A 24 -5.495 -20.626 -21.064 1.00 1.00 C ATOM 374 CG2 ILE A 24 -4.167 -19.144 -19.490 1.00 1.00 C ATOM 375 CD1 ILE A 24 -6.595 -19.595 -21.326 1.00 1.00 C ATOM 0 H ILE A 24 -3.330 -21.779 -21.264 1.00 1.00 H new ATOM 0 HA ILE A 24 -3.573 -21.401 -18.333 1.00 1.00 H new ATOM 0 HB ILE A 24 -5.760 -20.448 -18.964 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -4.701 -20.511 -21.801 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -5.898 -21.632 -21.184 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -4.825 -18.316 -19.755 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -3.847 -19.035 -18.454 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -3.294 -19.137 -20.142 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -6.988 -19.730 -22.334 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -7.399 -19.729 -20.602 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -6.183 -18.591 -21.229 1.00 1.00 H new ATOM 387 N ALA A 25 -5.536 -23.015 -17.998 1.00 1.00 N ATOM 388 CA ALA A 25 -6.319 -24.197 -17.681 1.00 1.00 C ATOM 389 C ALA A 25 -7.292 -24.481 -18.826 1.00 1.00 C ATOM 390 O ALA A 25 -7.493 -25.635 -19.204 1.00 1.00 O ATOM 391 CB ALA A 25 -7.035 -23.992 -16.344 1.00 1.00 C ATOM 0 H ALA A 25 -5.613 -22.258 -17.319 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.673 -25.068 -17.574 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -7.622 -24.879 -16.106 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.298 -23.824 -15.559 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.695 -23.127 -16.414 1.00 1.00 H new ATOM 397 N LYS A 26 -7.871 -23.410 -19.347 1.00 1.00 N ATOM 398 CA LYS A 26 -8.819 -23.529 -20.442 1.00 1.00 C ATOM 399 C LYS A 26 -8.097 -24.068 -21.679 1.00 1.00 C ATOM 400 O LYS A 26 -8.734 -24.575 -22.602 1.00 1.00 O ATOM 401 CB LYS A 26 -9.535 -22.198 -20.679 1.00 1.00 C ATOM 402 CG LYS A 26 -10.736 -22.379 -21.609 1.00 1.00 C ATOM 403 CD LYS A 26 -10.650 -21.432 -22.808 1.00 1.00 C ATOM 404 CE LYS A 26 -10.187 -22.177 -24.062 1.00 1.00 C ATOM 405 NZ LYS A 26 -8.837 -21.725 -24.464 1.00 1.00 N ATOM 0 H LYS A 26 -7.702 -22.455 -19.031 1.00 1.00 H new ATOM 0 HA LYS A 26 -9.602 -24.245 -20.192 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -9.867 -21.785 -19.726 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -8.840 -21.479 -21.113 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -10.777 -23.411 -21.958 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -11.658 -22.192 -21.059 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -11.625 -20.979 -22.989 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -9.957 -20.620 -22.586 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -10.176 -23.250 -23.871 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -10.892 -22.005 -24.875 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -8.891 -21.250 -25.388 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -8.468 -21.061 -23.754 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -8.202 -22.546 -24.533 1.00 1.00 H new ATOM 418 N ASN A 27 -6.779 -23.940 -21.658 1.00 1.00 N ATOM 419 CA ASN A 27 -5.964 -24.408 -22.767 1.00 1.00 C ATOM 420 C ASN A 27 -5.170 -25.640 -22.326 1.00 1.00 C ATOM 421 O ASN A 27 -4.209 -26.032 -22.986 1.00 1.00 O ATOM 422 CB ASN A 27 -4.966 -23.335 -23.208 1.00 1.00 C ATOM 423 CG ASN A 27 -5.559 -22.454 -24.308 1.00 1.00 C ATOM 424 OD1 ASN A 27 -6.580 -22.760 -24.902 1.00 1.00 O ATOM 425 ND2 ASN A 27 -4.864 -21.345 -24.547 1.00 1.00 N ATOM 0 H ASN A 27 -6.255 -23.519 -20.891 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.629 -24.646 -23.598 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.688 -22.718 -22.353 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.053 -23.809 -23.569 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -5.178 -20.691 -25.264 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.017 -21.149 -24.013 1.00 1.00 H new ATOM 432 N CYS A 28 -5.602 -26.215 -21.214 1.00 1.00 N ATOM 433 CA CYS A 28 -4.944 -27.395 -20.678 1.00 1.00 C ATOM 434 C CYS A 28 -5.247 -28.576 -21.601 1.00 1.00 C ATOM 435 O CYS A 28 -6.392 -29.016 -21.697 1.00 1.00 O ATOM 436 CB CYS A 28 -5.371 -27.674 -19.235 1.00 1.00 C ATOM 437 SG CYS A 28 -4.304 -28.970 -18.507 1.00 1.00 S ATOM 0 H CYS A 28 -6.399 -25.886 -20.669 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.867 -27.230 -20.644 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -5.303 -26.761 -18.644 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -6.413 -27.993 -19.210 1.00 1.00 H new ATOM 0 HG CYS A 28 -3.460 -28.425 -17.682 1.00 1.00 H new ATOM 561 N CYS A 36 0.489 -43.067 -12.893 1.00 1.00 N ATOM 562 CA CYS A 36 1.754 -42.474 -12.495 1.00 1.00 C ATOM 563 C CYS A 36 2.523 -42.088 -13.761 1.00 1.00 C ATOM 564 O CYS A 36 2.894 -42.952 -14.554 1.00 1.00 O ATOM 565 CB CYS A 36 2.564 -43.415 -11.600 1.00 1.00 C ATOM 566 SG CYS A 36 3.994 -42.524 -10.887 1.00 1.00 S ATOM 0 HA CYS A 36 1.568 -41.582 -11.897 1.00 1.00 H new ATOM 0 HB2 CYS A 36 1.932 -43.804 -10.801 1.00 1.00 H new ATOM 0 HB3 CYS A 36 2.910 -44.272 -12.178 1.00 1.00 H new ATOM 0 HG CYS A 36 3.632 -41.321 -10.551 1.00 1.00 H new ATOM 571 N TRP A 37 2.739 -40.790 -13.910 1.00 1.00 N ATOM 572 CA TRP A 37 3.457 -40.279 -15.066 1.00 1.00 C ATOM 573 C TRP A 37 4.944 -40.217 -14.709 1.00 1.00 C ATOM 574 O TRP A 37 5.729 -39.584 -15.414 1.00 1.00 O ATOM 575 CB TRP A 37 2.892 -38.928 -15.509 1.00 1.00 C ATOM 576 CG TRP A 37 1.813 -39.029 -16.590 1.00 1.00 C ATOM 577 CD1 TRP A 37 0.504 -39.268 -16.429 1.00 1.00 C ATOM 578 CD2 TRP A 37 2.006 -38.885 -18.013 1.00 1.00 C ATOM 579 NE1 TRP A 37 -0.158 -39.287 -17.640 1.00 1.00 N ATOM 580 CE2 TRP A 37 0.784 -39.047 -18.633 1.00 1.00 C ATOM 581 CE3 TRP A 37 3.174 -38.625 -18.751 1.00 1.00 C ATOM 582 CZ2 TRP A 37 0.612 -38.967 -20.020 1.00 1.00 C ATOM 583 CZ3 TRP A 37 2.985 -38.549 -20.136 1.00 1.00 C ATOM 584 CH2 TRP A 37 1.762 -38.710 -20.776 1.00 1.00 C ATOM 0 H TRP A 37 2.430 -40.076 -13.250 1.00 1.00 H new ATOM 0 HA TRP A 37 3.331 -40.942 -15.922 1.00 1.00 H new ATOM 0 HB2 TRP A 37 2.475 -38.418 -14.641 1.00 1.00 H new ATOM 0 HB3 TRP A 37 3.708 -38.309 -15.881 1.00 1.00 H new ATOM 0 HD1 TRP A 37 0.028 -39.426 -15.473 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -1.155 -39.448 -17.780 1.00 1.00 H new ATOM 0 HE3 TRP A 37 4.140 -38.494 -18.286 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -0.356 -39.097 -20.482 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 3.851 -38.351 -20.751 1.00 1.00 H new ATOM 0 HH2 TRP A 37 1.699 -38.637 -21.852 1.00 1.00 H new ATOM 595 N LYS A 38 5.286 -40.882 -13.616 1.00 1.00 N ATOM 596 CA LYS A 38 6.664 -40.910 -13.157 1.00 1.00 C ATOM 597 C LYS A 38 7.288 -42.261 -13.513 1.00 1.00 C ATOM 598 O LYS A 38 8.420 -42.319 -13.990 1.00 1.00 O ATOM 599 CB LYS A 38 6.740 -40.571 -11.667 1.00 1.00 C ATOM 600 CG LYS A 38 8.141 -40.089 -11.285 1.00 1.00 C ATOM 601 CD LYS A 38 8.111 -38.632 -10.818 1.00 1.00 C ATOM 602 CE LYS A 38 9.350 -37.876 -11.303 1.00 1.00 C ATOM 603 NZ LYS A 38 9.134 -36.415 -11.210 1.00 1.00 N ATOM 0 H LYS A 38 4.632 -41.406 -13.034 1.00 1.00 H new ATOM 0 HA LYS A 38 7.250 -40.144 -13.664 1.00 1.00 H new ATOM 0 HB2 LYS A 38 6.008 -39.799 -11.428 1.00 1.00 H new ATOM 0 HB3 LYS A 38 6.480 -41.450 -11.077 1.00 1.00 H new ATOM 0 HG2 LYS A 38 8.543 -40.720 -10.493 1.00 1.00 H new ATOM 0 HG3 LYS A 38 8.809 -40.187 -12.141 1.00 1.00 H new ATOM 0 HD2 LYS A 38 7.212 -38.144 -11.195 1.00 1.00 H new ATOM 0 HD3 LYS A 38 8.061 -38.596 -9.730 1.00 1.00 H new ATOM 0 HE2 LYS A 38 10.215 -38.161 -10.704 1.00 1.00 H new ATOM 0 HE3 LYS A 38 9.572 -38.152 -12.334 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 9.984 -35.917 -11.543 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 8.321 -36.146 -11.801 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 8.945 -36.154 -10.221 1.00 1.00 H new ATOM 616 N CYS A 39 6.521 -43.314 -13.269 1.00 1.00 N ATOM 617 CA CYS A 39 6.985 -44.660 -13.558 1.00 1.00 C ATOM 618 C CYS A 39 6.216 -45.182 -14.773 1.00 1.00 C ATOM 619 O CYS A 39 6.709 -46.042 -15.501 1.00 1.00 O ATOM 620 CB CYS A 39 6.833 -45.583 -12.347 1.00 1.00 C ATOM 621 SG CYS A 39 5.156 -45.410 -11.635 1.00 1.00 S ATOM 0 H CYS A 39 5.582 -43.262 -12.875 1.00 1.00 H new ATOM 0 HA CYS A 39 8.051 -44.639 -13.785 1.00 1.00 H new ATOM 0 HB2 CYS A 39 7.006 -46.617 -12.644 1.00 1.00 H new ATOM 0 HB3 CYS A 39 7.583 -45.337 -11.596 1.00 1.00 H new ATOM 0 HG CYS A 39 4.922 -44.158 -11.376 1.00 1.00 H new ATOM 626 N GLY A 40 5.021 -44.640 -14.955 1.00 1.00 N ATOM 627 CA GLY A 40 4.179 -45.040 -16.069 1.00 1.00 C ATOM 628 C GLY A 40 3.217 -46.156 -15.657 1.00 1.00 C ATOM 629 O GLY A 40 2.556 -46.756 -16.504 1.00 1.00 O ATOM 0 H GLY A 40 4.616 -43.927 -14.349 1.00 1.00 H new ATOM 0 HA2 GLY A 40 3.612 -44.181 -16.428 1.00 1.00 H new ATOM 0 HA3 GLY A 40 4.802 -45.379 -16.897 1.00 1.00 H new ATOM 633 N LYS A 41 3.170 -46.402 -14.356 1.00 1.00 N ATOM 634 CA LYS A 41 2.300 -47.436 -13.821 1.00 1.00 C ATOM 635 C LYS A 41 0.892 -46.865 -13.634 1.00 1.00 C ATOM 636 O LYS A 41 0.732 -45.744 -13.153 1.00 1.00 O ATOM 637 CB LYS A 41 2.897 -48.030 -12.544 1.00 1.00 C ATOM 638 CG LYS A 41 3.102 -49.540 -12.686 1.00 1.00 C ATOM 639 CD LYS A 41 1.767 -50.284 -12.617 1.00 1.00 C ATOM 640 CE LYS A 41 1.946 -51.765 -12.958 1.00 1.00 C ATOM 641 NZ LYS A 41 2.793 -52.431 -11.944 1.00 1.00 N ATOM 0 H LYS A 41 3.720 -45.903 -13.657 1.00 1.00 H new ATOM 0 HA LYS A 41 2.218 -48.266 -14.523 1.00 1.00 H new ATOM 0 HB2 LYS A 41 3.850 -47.549 -12.326 1.00 1.00 H new ATOM 0 HB3 LYS A 41 2.237 -47.827 -11.701 1.00 1.00 H new ATOM 0 HG2 LYS A 41 3.594 -49.756 -13.634 1.00 1.00 H new ATOM 0 HG3 LYS A 41 3.762 -49.897 -11.896 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.343 -50.186 -11.618 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.058 -49.831 -13.310 1.00 1.00 H new ATOM 0 HE2 LYS A 41 0.973 -52.254 -13.005 1.00 1.00 H new ATOM 0 HE3 LYS A 41 2.401 -51.865 -13.943 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 2.794 -53.457 -12.112 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 3.765 -52.068 -12.011 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 2.416 -52.237 -10.995 1.00 1.00 H new ATOM 654 N GLU A 42 -0.091 -47.662 -14.023 1.00 1.00 N ATOM 655 CA GLU A 42 -1.480 -47.251 -13.905 1.00 1.00 C ATOM 656 C GLU A 42 -2.046 -47.677 -12.548 1.00 1.00 C ATOM 657 O GLU A 42 -2.225 -48.866 -12.292 1.00 1.00 O ATOM 658 CB GLU A 42 -2.320 -47.817 -15.051 1.00 1.00 C ATOM 659 CG GLU A 42 -2.525 -49.325 -14.888 1.00 1.00 C ATOM 660 CD GLU A 42 -2.870 -49.979 -16.227 1.00 1.00 C ATOM 661 OE1 GLU A 42 -2.016 -50.044 -17.124 1.00 1.00 O ATOM 662 OE2 GLU A 42 -4.074 -50.433 -16.318 1.00 1.00 O ATOM 0 H GLU A 42 0.046 -48.591 -14.421 1.00 1.00 H new ATOM 0 HA GLU A 42 -1.523 -46.164 -13.970 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -3.288 -47.316 -15.079 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -1.828 -47.614 -16.002 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -1.620 -49.777 -14.481 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -3.325 -49.512 -14.171 1.00 1.00 H new ATOM 670 N GLY A 43 -2.311 -46.681 -11.715 1.00 1.00 N ATOM 671 CA GLY A 43 -2.853 -46.938 -10.391 1.00 1.00 C ATOM 672 C GLY A 43 -2.511 -45.799 -9.429 1.00 1.00 C ATOM 673 O GLY A 43 -3.402 -45.209 -8.819 1.00 1.00 O ATOM 0 H GLY A 43 -2.161 -45.696 -11.931 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -3.935 -47.054 -10.453 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -2.453 -47.876 -10.006 1.00 1.00 H new ATOM 677 N HIS A 44 -1.220 -45.523 -9.323 1.00 1.00 N ATOM 678 CA HIS A 44 -0.750 -44.465 -8.445 1.00 1.00 C ATOM 679 C HIS A 44 -0.325 -43.256 -9.280 1.00 1.00 C ATOM 680 O HIS A 44 -0.232 -43.344 -10.504 1.00 1.00 O ATOM 681 CB HIS A 44 0.366 -44.974 -7.529 1.00 1.00 C ATOM 682 CG HIS A 44 1.682 -45.201 -8.233 1.00 1.00 C ATOM 683 ND1 HIS A 44 2.120 -46.457 -8.617 1.00 1.00 N ATOM 684 CD2 HIS A 44 2.650 -44.321 -8.618 1.00 1.00 C ATOM 685 CE1 HIS A 44 3.300 -46.326 -9.205 1.00 1.00 C ATOM 686 NE2 HIS A 44 3.627 -45.002 -9.204 1.00 1.00 N ATOM 0 H HIS A 44 -0.484 -46.014 -9.831 1.00 1.00 H new ATOM 0 HA HIS A 44 -1.561 -44.144 -7.790 1.00 1.00 H new ATOM 0 HB2 HIS A 44 0.516 -44.256 -6.723 1.00 1.00 H new ATOM 0 HB3 HIS A 44 0.046 -45.909 -7.068 1.00 1.00 H new ATOM 0 HD2 HIS A 44 2.626 -43.251 -8.471 1.00 1.00 H new ATOM 0 HE1 HIS A 44 3.898 -47.127 -9.613 1.00 1.00 H new ATOM 0 HE2 HIS A 44 4.482 -44.601 -9.590 1.00 1.00 H new ATOM 694 N GLN A 45 -0.080 -42.154 -8.586 1.00 1.00 N ATOM 695 CA GLN A 45 0.333 -40.929 -9.249 1.00 1.00 C ATOM 696 C GLN A 45 1.720 -40.503 -8.763 1.00 1.00 C ATOM 697 O GLN A 45 2.299 -41.145 -7.888 1.00 1.00 O ATOM 698 CB GLN A 45 -0.692 -39.814 -9.027 1.00 1.00 C ATOM 699 CG GLN A 45 -1.271 -39.876 -7.612 1.00 1.00 C ATOM 700 CD GLN A 45 -2.311 -38.774 -7.397 1.00 1.00 C ATOM 701 OE1 GLN A 45 -2.212 -37.680 -7.927 1.00 1.00 O ATOM 702 NE2 GLN A 45 -3.310 -39.123 -6.591 1.00 1.00 N ATOM 0 H GLN A 45 -0.160 -42.084 -7.572 1.00 1.00 H new ATOM 0 HA GLN A 45 0.388 -41.120 -10.321 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -0.221 -38.844 -9.189 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -1.496 -39.904 -9.757 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -1.729 -40.851 -7.445 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -0.469 -39.771 -6.882 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -3.332 -40.056 -6.180 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -4.054 -38.457 -6.384 1.00 1.00 H new ATOM 711 N MET A 46 2.213 -39.424 -9.352 1.00 1.00 N ATOM 712 CA MET A 46 3.521 -38.905 -8.990 1.00 1.00 C ATOM 713 C MET A 46 3.615 -38.657 -7.483 1.00 1.00 C ATOM 714 O MET A 46 4.545 -39.127 -6.830 1.00 1.00 O ATOM 715 CB MET A 46 3.776 -37.596 -9.740 1.00 1.00 C ATOM 716 CG MET A 46 3.434 -37.738 -11.224 1.00 1.00 C ATOM 717 SD MET A 46 4.778 -37.118 -12.223 1.00 1.00 S ATOM 718 CE MET A 46 4.081 -35.561 -12.748 1.00 1.00 C ATOM 0 H MET A 46 1.730 -38.894 -10.078 1.00 1.00 H new ATOM 0 HA MET A 46 4.273 -39.644 -9.265 1.00 1.00 H new ATOM 0 HB2 MET A 46 3.177 -36.798 -9.300 1.00 1.00 H new ATOM 0 HB3 MET A 46 4.821 -37.308 -9.630 1.00 1.00 H new ATOM 0 HG2 MET A 46 3.245 -38.784 -11.463 1.00 1.00 H new ATOM 0 HG3 MET A 46 2.520 -37.189 -11.449 1.00 1.00 H new ATOM 0 HE1 MET A 46 4.795 -35.039 -13.385 1.00 1.00 H new ATOM 0 HE2 MET A 46 3.162 -35.743 -13.305 1.00 1.00 H new ATOM 0 HE3 MET A 46 3.860 -34.948 -11.874 1.00 1.00 H new ATOM 728 N LYS A 47 2.638 -37.920 -6.975 1.00 1.00 N ATOM 729 CA LYS A 47 2.599 -37.604 -5.557 1.00 1.00 C ATOM 730 C LYS A 47 2.539 -38.903 -4.751 1.00 1.00 C ATOM 731 O LYS A 47 2.861 -38.917 -3.564 1.00 1.00 O ATOM 732 CB LYS A 47 1.451 -36.639 -5.255 1.00 1.00 C ATOM 733 CG LYS A 47 1.714 -35.861 -3.964 1.00 1.00 C ATOM 734 CD LYS A 47 2.762 -34.769 -4.187 1.00 1.00 C ATOM 735 CE LYS A 47 3.363 -34.306 -2.858 1.00 1.00 C ATOM 736 NZ LYS A 47 4.242 -33.134 -3.067 1.00 1.00 N ATOM 0 H LYS A 47 1.868 -37.533 -7.520 1.00 1.00 H new ATOM 0 HA LYS A 47 3.509 -37.084 -5.257 1.00 1.00 H new ATOM 0 HB2 LYS A 47 1.329 -35.943 -6.085 1.00 1.00 H new ATOM 0 HB3 LYS A 47 0.518 -37.195 -5.165 1.00 1.00 H new ATOM 0 HG2 LYS A 47 0.786 -35.413 -3.610 1.00 1.00 H new ATOM 0 HG3 LYS A 47 2.055 -36.544 -3.186 1.00 1.00 H new ATOM 0 HD2 LYS A 47 3.553 -35.146 -4.836 1.00 1.00 H new ATOM 0 HD3 LYS A 47 2.306 -33.922 -4.699 1.00 1.00 H new ATOM 0 HE2 LYS A 47 2.565 -34.050 -2.161 1.00 1.00 H new ATOM 0 HE3 LYS A 47 3.932 -35.119 -2.407 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 4.642 -32.833 -2.155 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 5.014 -33.390 -3.715 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 3.689 -32.354 -3.477 1.00 1.00 H new ATOM 749 N ASP A 48 2.126 -39.964 -5.429 1.00 1.00 N ATOM 750 CA ASP A 48 2.020 -41.265 -4.791 1.00 1.00 C ATOM 751 C ASP A 48 2.883 -42.274 -5.552 1.00 1.00 C ATOM 752 O ASP A 48 2.494 -43.428 -5.719 1.00 1.00 O ATOM 753 CB ASP A 48 0.577 -41.771 -4.807 1.00 1.00 C ATOM 754 CG ASP A 48 -0.301 -41.258 -3.664 1.00 1.00 C ATOM 755 OD1 ASP A 48 -0.521 -41.958 -2.664 1.00 1.00 O ATOM 756 OD2 ASP A 48 -0.776 -40.070 -3.832 1.00 1.00 O ATOM 0 H ASP A 48 1.861 -39.949 -6.414 1.00 1.00 H new ATOM 0 HA ASP A 48 2.354 -41.162 -3.759 1.00 1.00 H new ATOM 0 HB2 ASP A 48 0.118 -41.486 -5.754 1.00 1.00 H new ATOM 0 HB3 ASP A 48 0.590 -42.860 -4.775 1.00 1.00 H new ATOM 762 N CYS A 49 4.040 -41.801 -5.994 1.00 1.00 N ATOM 763 CA CYS A 49 4.961 -42.646 -6.733 1.00 1.00 C ATOM 764 C CYS A 49 5.769 -43.470 -5.728 1.00 1.00 C ATOM 765 O CYS A 49 6.615 -42.931 -5.016 1.00 1.00 O ATOM 766 CB CYS A 49 5.864 -41.827 -7.657 1.00 1.00 C ATOM 767 SG CYS A 49 6.995 -42.937 -8.573 1.00 1.00 S ATOM 0 H CYS A 49 4.360 -40.843 -5.854 1.00 1.00 H new ATOM 0 HA CYS A 49 4.400 -43.317 -7.384 1.00 1.00 H new ATOM 0 HB2 CYS A 49 5.257 -41.254 -8.358 1.00 1.00 H new ATOM 0 HB3 CYS A 49 6.440 -41.109 -7.073 1.00 1.00 H new ATOM 0 HG CYS A 49 6.460 -43.255 -9.714 1.00 1.00 H new