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 120:sc= 0.984 USER MOD Set 1.2: A 39 CYS SG : rot -63:sc= -4.08! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -5.74! C(o=-8.8!,f=-12!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 46 MET CE :methyl 151:sc= -1.99! (180deg=-2.29!) USER MOD Set 3.1: A 15 CYS SG : rot 155:sc= -1.26 USER MOD Set 3.2: A 17 ASN :FLIP amide:sc= -0.158 F(o=-5.8,f=-3.9) USER MOD Set 3.3: A 18 CYS SG : rot -66:sc= -0.0276 USER MOD Set 3.4: A 23 HIS : no HE2:sc= -2.41 K(o=-3.9,f=-9.5!) USER MOD Set 3.5: A 28 CYS SG : rot -160:sc=-0.000566 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 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=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 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 -2.103 -20.134 18.156 1.00 1.00 N ATOM 210 CA VAL A 13 -2.824 -20.630 19.315 1.00 1.00 C ATOM 211 C VAL A 13 -1.829 -20.942 20.434 1.00 1.00 C ATOM 212 O VAL A 13 -0.635 -21.097 20.182 1.00 1.00 O ATOM 213 CB VAL A 13 -3.680 -21.837 18.923 1.00 1.00 C ATOM 214 CG1 VAL A 13 -4.906 -21.401 18.118 1.00 1.00 C ATOM 215 CG2 VAL A 13 -2.853 -22.866 18.148 1.00 1.00 C ATOM 0 HA VAL A 13 -3.510 -19.871 19.691 1.00 1.00 H new ATOM 0 HB VAL A 13 -4.032 -22.311 19.839 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -5.497 -22.277 17.852 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -5.513 -20.722 18.718 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -4.583 -20.892 17.210 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -3.484 -23.714 17.881 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -2.459 -22.407 17.241 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -2.026 -23.211 18.769 1.00 1.00 H new ATOM 225 N LYS A 14 -2.357 -21.025 21.647 1.00 1.00 N ATOM 226 CA LYS A 14 -1.529 -21.316 22.805 1.00 1.00 C ATOM 227 C LYS A 14 -2.047 -22.581 23.492 1.00 1.00 C ATOM 228 O LYS A 14 -3.250 -22.729 23.704 1.00 1.00 O ATOM 229 CB LYS A 14 -1.457 -20.100 23.731 1.00 1.00 C ATOM 230 CG LYS A 14 -2.571 -20.141 24.778 1.00 1.00 C ATOM 231 CD LYS A 14 -2.495 -18.927 25.707 1.00 1.00 C ATOM 232 CE LYS A 14 -3.724 -18.855 26.615 1.00 1.00 C ATOM 233 NZ LYS A 14 -3.922 -17.474 27.111 1.00 1.00 N ATOM 0 H LYS A 14 -3.348 -20.896 21.853 1.00 1.00 H new ATOM 0 HA LYS A 14 -0.502 -21.516 22.498 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -0.487 -20.074 24.228 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -1.539 -19.186 23.143 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -3.541 -20.163 24.281 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -2.491 -21.057 25.363 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -1.592 -18.985 26.315 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -2.422 -18.015 25.115 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -4.608 -19.181 26.067 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -3.602 -19.536 27.457 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -4.760 -17.443 27.726 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -3.085 -17.176 27.651 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -4.060 -16.832 26.305 1.00 1.00 H new ATOM 246 N CYS A 15 -1.113 -23.462 23.820 1.00 1.00 N ATOM 247 CA CYS A 15 -1.460 -24.710 24.479 1.00 1.00 C ATOM 248 C CYS A 15 -1.544 -24.452 25.984 1.00 1.00 C ATOM 249 O CYS A 15 -0.539 -24.139 26.621 1.00 1.00 O ATOM 250 CB CYS A 15 -0.464 -25.822 24.145 1.00 1.00 C ATOM 251 SG CYS A 15 -0.950 -27.372 24.988 1.00 1.00 S ATOM 0 H CYS A 15 -0.117 -23.336 23.642 1.00 1.00 H new ATOM 0 HA CYS A 15 -2.427 -25.058 24.117 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -0.431 -25.980 23.067 1.00 1.00 H new ATOM 0 HB3 CYS A 15 0.539 -25.529 24.455 1.00 1.00 H new ATOM 0 HG CYS A 15 -0.476 -28.390 24.332 1.00 1.00 H new ATOM 256 N PHE A 16 -2.753 -24.592 26.510 1.00 1.00 N ATOM 257 CA PHE A 16 -2.981 -24.377 27.929 1.00 1.00 C ATOM 258 C PHE A 16 -2.740 -25.663 28.723 1.00 1.00 C ATOM 259 O PHE A 16 -3.020 -25.719 29.920 1.00 1.00 O ATOM 260 CB PHE A 16 -4.444 -23.959 28.088 1.00 1.00 C ATOM 261 CG PHE A 16 -4.631 -22.512 28.548 1.00 1.00 C ATOM 262 CD1 PHE A 16 -3.909 -22.032 29.596 1.00 1.00 C ATOM 263 CD2 PHE A 16 -5.519 -21.705 27.908 1.00 1.00 C ATOM 264 CE1 PHE A 16 -4.083 -20.689 30.022 1.00 1.00 C ATOM 265 CE2 PHE A 16 -5.693 -20.362 28.334 1.00 1.00 C ATOM 266 CZ PHE A 16 -4.971 -19.882 29.382 1.00 1.00 C ATOM 0 H PHE A 16 -3.584 -24.852 25.979 1.00 1.00 H new ATOM 0 HA PHE A 16 -2.298 -23.616 28.306 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -4.956 -24.096 27.135 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -4.925 -24.623 28.806 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -3.203 -22.673 30.104 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -6.092 -22.086 27.075 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -3.510 -20.308 30.855 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -6.399 -19.721 27.826 1.00 1.00 H new ATOM 0 HZ PHE A 16 -5.103 -18.860 29.706 1.00 1.00 H new ATOM 276 N ASN A 17 -2.224 -26.664 28.025 1.00 1.00 N ATOM 277 CA ASN A 17 -1.943 -27.945 28.650 1.00 1.00 C ATOM 278 C ASN A 17 -0.468 -27.998 29.054 1.00 1.00 C ATOM 279 O ASN A 17 -0.132 -28.492 30.129 1.00 1.00 O ATOM 280 CB ASN A 17 -2.211 -29.100 27.684 1.00 1.00 C ATOM 281 CG ASN A 17 -2.142 -30.447 28.406 1.00 1.00 C ATOM 282 OD1 ASN A 17 -0.906 -30.850 28.684 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 -3.146 -31.079 28.693 1.00 1.00 N flip ATOM 0 H ASN A 17 -1.993 -26.614 27.033 1.00 1.00 H new ATOM 0 HA ASN A 17 -2.592 -28.045 29.520 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -3.194 -28.977 27.229 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -1.480 -29.079 26.875 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -4.066 -30.712 28.450 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -3.065 -31.974 29.176 1.00 1.00 H new ATOM 290 N CYS A 18 0.373 -27.482 28.170 1.00 1.00 N ATOM 291 CA CYS A 18 1.804 -27.464 28.420 1.00 1.00 C ATOM 292 C CYS A 18 2.232 -26.015 28.662 1.00 1.00 C ATOM 293 O CYS A 18 3.074 -25.747 29.517 1.00 1.00 O ATOM 294 CB CYS A 18 2.587 -28.107 27.274 1.00 1.00 C ATOM 295 SG CYS A 18 2.173 -27.282 25.694 1.00 1.00 S ATOM 0 H CYS A 18 0.091 -27.073 27.279 1.00 1.00 H new ATOM 0 HA CYS A 18 2.028 -28.060 29.305 1.00 1.00 H new ATOM 0 HB2 CYS A 18 3.657 -28.029 27.465 1.00 1.00 H new ATOM 0 HB3 CYS A 18 2.351 -29.169 27.212 1.00 1.00 H new ATOM 0 HG CYS A 18 0.927 -27.509 25.399 1.00 1.00 H new ATOM 300 N GLY A 19 1.631 -25.119 27.893 1.00 1.00 N ATOM 301 CA GLY A 19 1.939 -23.704 28.013 1.00 1.00 C ATOM 302 C GLY A 19 2.896 -23.255 26.906 1.00 1.00 C ATOM 303 O GLY A 19 3.655 -22.305 27.084 1.00 1.00 O ATOM 0 H GLY A 19 0.933 -25.345 27.185 1.00 1.00 H new ATOM 0 HA2 GLY A 19 1.019 -23.122 27.961 1.00 1.00 H new ATOM 0 HA3 GLY A 19 2.386 -23.507 28.987 1.00 1.00 H new ATOM 307 N LYS A 20 2.827 -23.961 25.786 1.00 1.00 N ATOM 308 CA LYS A 20 3.677 -23.648 24.650 1.00 1.00 C ATOM 309 C LYS A 20 2.806 -23.203 23.474 1.00 1.00 C ATOM 310 O LYS A 20 1.745 -23.777 23.231 1.00 1.00 O ATOM 311 CB LYS A 20 4.594 -24.829 24.325 1.00 1.00 C ATOM 312 CG LYS A 20 6.051 -24.376 24.209 1.00 1.00 C ATOM 313 CD LYS A 20 7.008 -25.514 24.568 1.00 1.00 C ATOM 314 CE LYS A 20 7.723 -26.043 23.323 1.00 1.00 C ATOM 315 NZ LYS A 20 8.371 -27.342 23.610 1.00 1.00 N ATOM 0 H LYS A 20 2.195 -24.749 25.642 1.00 1.00 H new ATOM 0 HA LYS A 20 4.340 -22.816 24.888 1.00 1.00 H new ATOM 0 HB2 LYS A 20 4.506 -25.587 25.103 1.00 1.00 H new ATOM 0 HB3 LYS A 20 4.278 -25.293 23.391 1.00 1.00 H new ATOM 0 HG2 LYS A 20 6.250 -24.035 23.193 1.00 1.00 H new ATOM 0 HG3 LYS A 20 6.226 -23.527 24.870 1.00 1.00 H new ATOM 0 HD2 LYS A 20 7.743 -25.161 25.291 1.00 1.00 H new ATOM 0 HD3 LYS A 20 6.454 -26.323 25.045 1.00 1.00 H new ATOM 0 HE2 LYS A 20 7.009 -26.159 22.508 1.00 1.00 H new ATOM 0 HE3 LYS A 20 8.471 -25.322 22.992 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 8.852 -27.687 22.755 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 9.067 -27.222 24.373 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 7.650 -28.032 23.904 1.00 1.00 H new ATOM 328 N GLU A 21 3.286 -22.186 22.775 1.00 1.00 N ATOM 329 CA GLU A 21 2.564 -21.658 21.629 1.00 1.00 C ATOM 330 C GLU A 21 2.865 -22.490 20.382 1.00 1.00 C ATOM 331 O GLU A 21 3.971 -23.007 20.228 1.00 1.00 O ATOM 332 CB GLU A 21 2.902 -20.183 21.400 1.00 1.00 C ATOM 333 CG GLU A 21 4.382 -20.008 21.052 1.00 1.00 C ATOM 334 CD GLU A 21 4.551 -19.497 19.620 1.00 1.00 C ATOM 335 OE1 GLU A 21 3.726 -18.704 19.143 1.00 1.00 O ATOM 336 OE2 GLU A 21 5.586 -19.952 18.997 1.00 1.00 O ATOM 0 H GLU A 21 4.166 -21.713 22.979 1.00 1.00 H new ATOM 0 HA GLU A 21 1.496 -21.724 21.836 1.00 1.00 H new ATOM 0 HB2 GLU A 21 2.286 -19.786 20.594 1.00 1.00 H new ATOM 0 HB3 GLU A 21 2.665 -19.608 22.295 1.00 1.00 H new ATOM 0 HG2 GLU A 21 4.843 -19.308 21.749 1.00 1.00 H new ATOM 0 HG3 GLU A 21 4.901 -20.960 21.166 1.00 1.00 H new ATOM 344 N GLY A 22 1.863 -22.595 19.522 1.00 1.00 N ATOM 345 CA GLY A 22 2.007 -23.356 18.293 1.00 1.00 C ATOM 346 C GLY A 22 0.985 -24.493 18.229 1.00 1.00 C ATOM 347 O GLY A 22 0.996 -25.290 17.292 1.00 1.00 O ATOM 0 H GLY A 22 0.947 -22.165 19.652 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.877 -22.696 17.435 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.015 -23.765 18.230 1.00 1.00 H new ATOM 351 N HIS A 23 0.125 -24.531 19.236 1.00 1.00 N ATOM 352 CA HIS A 23 -0.901 -25.556 19.306 1.00 1.00 C ATOM 353 C HIS A 23 -1.819 -25.284 20.500 1.00 1.00 C ATOM 354 O HIS A 23 -1.625 -24.310 21.226 1.00 1.00 O ATOM 355 CB HIS A 23 -0.274 -26.951 19.347 1.00 1.00 C ATOM 356 CG HIS A 23 0.342 -27.309 20.678 1.00 1.00 C ATOM 357 ND1 HIS A 23 1.525 -26.751 21.131 1.00 1.00 N ATOM 358 CD2 HIS A 23 -0.074 -28.172 21.649 1.00 1.00 C ATOM 359 CE1 HIS A 23 1.800 -27.264 22.322 1.00 1.00 C ATOM 360 NE2 HIS A 23 0.808 -28.144 22.641 1.00 1.00 N ATOM 0 H HIS A 23 0.118 -23.867 20.011 1.00 1.00 H new ATOM 0 HA HIS A 23 -1.514 -25.523 18.405 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -1.038 -27.689 19.102 1.00 1.00 H new ATOM 0 HB3 HIS A 23 0.492 -27.017 18.574 1.00 1.00 H new ATOM 0 HD1 HIS A 23 2.089 -26.062 20.633 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -0.969 -28.776 21.616 1.00 1.00 H new ATOM 0 HE1 HIS A 23 2.659 -27.027 22.932 1.00 1.00 H new ATOM 368 N ILE A 24 -2.798 -26.161 20.665 1.00 1.00 N ATOM 369 CA ILE A 24 -3.746 -26.028 21.758 1.00 1.00 C ATOM 370 C ILE A 24 -3.679 -27.275 22.641 1.00 1.00 C ATOM 371 O ILE A 24 -3.061 -28.271 22.268 1.00 1.00 O ATOM 372 CB ILE A 24 -5.146 -25.730 21.219 1.00 1.00 C ATOM 373 CG1 ILE A 24 -5.575 -26.782 20.194 1.00 1.00 C ATOM 374 CG2 ILE A 24 -5.225 -24.311 20.651 1.00 1.00 C ATOM 375 CD1 ILE A 24 -7.075 -26.691 19.909 1.00 1.00 C ATOM 0 H ILE A 24 -2.955 -26.967 20.060 1.00 1.00 H new ATOM 0 HA ILE A 24 -3.484 -25.178 22.388 1.00 1.00 H new ATOM 0 HB ILE A 24 -5.850 -25.784 22.050 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -5.016 -26.642 19.269 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -5.332 -27.777 20.566 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -6.231 -24.125 20.275 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -4.993 -23.591 21.436 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -4.508 -24.204 19.837 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -7.353 -27.450 19.177 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -7.631 -26.856 20.832 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -7.311 -25.703 19.514 1.00 1.00 H new ATOM 387 N ALA A 25 -4.324 -27.181 23.794 1.00 1.00 N ATOM 388 CA ALA A 25 -4.346 -28.289 24.733 1.00 1.00 C ATOM 389 C ALA A 25 -4.962 -29.515 24.054 1.00 1.00 C ATOM 390 O ALA A 25 -4.527 -30.642 24.286 1.00 1.00 O ATOM 391 CB ALA A 25 -5.108 -27.876 25.994 1.00 1.00 C ATOM 0 H ALA A 25 -4.836 -26.353 24.100 1.00 1.00 H new ATOM 0 HA ALA A 25 -3.333 -28.554 25.037 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.124 -28.708 26.698 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -4.613 -27.021 26.454 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -6.130 -27.605 25.729 1.00 1.00 H new ATOM 397 N LYS A 26 -5.965 -29.253 23.230 1.00 1.00 N ATOM 398 CA LYS A 26 -6.646 -30.320 22.516 1.00 1.00 C ATOM 399 C LYS A 26 -5.691 -30.929 21.488 1.00 1.00 C ATOM 400 O LYS A 26 -5.901 -32.051 21.028 1.00 1.00 O ATOM 401 CB LYS A 26 -7.956 -29.810 21.912 1.00 1.00 C ATOM 402 CG LYS A 26 -8.882 -30.973 21.550 1.00 1.00 C ATOM 403 CD LYS A 26 -10.310 -30.706 22.029 1.00 1.00 C ATOM 404 CE LYS A 26 -11.025 -32.013 22.378 1.00 1.00 C ATOM 405 NZ LYS A 26 -10.700 -32.428 23.761 1.00 1.00 N ATOM 0 H LYS A 26 -6.323 -28.317 23.040 1.00 1.00 H new ATOM 0 HA LYS A 26 -6.928 -31.118 23.202 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -8.455 -29.150 22.622 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -7.744 -29.218 21.021 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -8.879 -31.123 20.470 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -8.509 -31.893 22.000 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -10.288 -30.055 22.903 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -10.865 -30.180 21.253 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -12.102 -31.884 22.274 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -10.729 -32.795 21.678 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -11.193 -33.317 23.982 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -9.674 -32.571 23.848 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -11.005 -31.689 24.426 1.00 1.00 H new ATOM 418 N ASN A 27 -4.662 -30.163 21.156 1.00 1.00 N ATOM 419 CA ASN A 27 -3.674 -30.614 20.190 1.00 1.00 C ATOM 420 C ASN A 27 -2.364 -30.928 20.916 1.00 1.00 C ATOM 421 O ASN A 27 -1.314 -31.045 20.286 1.00 1.00 O ATOM 422 CB ASN A 27 -3.388 -29.531 19.148 1.00 1.00 C ATOM 423 CG ASN A 27 -3.702 -30.032 17.737 1.00 1.00 C ATOM 424 OD1 ASN A 27 -2.865 -30.597 17.051 1.00 1.00 O ATOM 425 ND2 ASN A 27 -4.949 -29.794 17.343 1.00 1.00 N ATOM 0 H ASN A 27 -4.491 -29.233 21.539 1.00 1.00 H new ATOM 0 HA ASN A 27 -4.069 -31.499 19.692 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -3.986 -28.646 19.365 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -2.342 -29.232 19.207 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -5.256 -30.089 16.416 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -5.599 -29.316 17.967 1.00 1.00 H new ATOM 432 N CYS A 28 -2.469 -31.057 22.231 1.00 1.00 N ATOM 433 CA CYS A 28 -1.306 -31.356 23.049 1.00 1.00 C ATOM 434 C CYS A 28 -1.040 -32.861 22.974 1.00 1.00 C ATOM 435 O CYS A 28 -1.869 -33.663 23.400 1.00 1.00 O ATOM 436 CB CYS A 28 -1.492 -30.880 24.491 1.00 1.00 C ATOM 437 SG CYS A 28 0.117 -30.884 25.363 1.00 1.00 S ATOM 0 H CYS A 28 -3.342 -30.960 22.750 1.00 1.00 H new ATOM 0 HA CYS A 28 -0.440 -30.816 22.666 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.917 -29.876 24.500 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.198 -31.530 25.009 1.00 1.00 H new ATOM 0 HG CYS A 28 -0.085 -30.891 26.647 1.00 1.00 H new ATOM 561 N CYS A 36 -6.796 -32.725 40.585 1.00 1.00 N ATOM 562 CA CYS A 36 -7.875 -31.771 40.392 1.00 1.00 C ATOM 563 C CYS A 36 -7.332 -30.368 40.676 1.00 1.00 C ATOM 564 O CYS A 36 -6.963 -30.059 41.807 1.00 1.00 O ATOM 565 CB CYS A 36 -9.086 -32.102 41.265 1.00 1.00 C ATOM 566 SG CYS A 36 -10.516 -31.072 40.769 1.00 1.00 S ATOM 0 HA CYS A 36 -8.229 -31.821 39.362 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -9.337 -33.158 41.168 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -8.847 -31.926 42.314 1.00 1.00 H new ATOM 0 HG CYS A 36 -11.493 -31.840 40.389 1.00 1.00 H new ATOM 571 N TRP A 37 -7.301 -29.557 39.629 1.00 1.00 N ATOM 572 CA TRP A 37 -6.810 -28.195 39.751 1.00 1.00 C ATOM 573 C TRP A 37 -8.000 -27.291 40.078 1.00 1.00 C ATOM 574 O TRP A 37 -7.904 -26.069 39.971 1.00 1.00 O ATOM 575 CB TRP A 37 -6.062 -27.766 38.488 1.00 1.00 C ATOM 576 CG TRP A 37 -4.873 -26.841 38.752 1.00 1.00 C ATOM 577 CD1 TRP A 37 -3.907 -26.981 39.671 1.00 1.00 C ATOM 578 CD2 TRP A 37 -4.560 -25.620 38.049 1.00 1.00 C ATOM 579 NE1 TRP A 37 -2.999 -25.944 39.612 1.00 1.00 N ATOM 580 CE2 TRP A 37 -3.408 -25.090 38.594 1.00 1.00 C ATOM 581 CE3 TRP A 37 -5.229 -24.984 36.988 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -2.824 -23.900 38.144 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -4.632 -23.796 36.549 1.00 1.00 C ATOM 584 CH2 TRP A 37 -3.473 -23.249 37.087 1.00 1.00 C ATOM 0 H TRP A 37 -7.608 -29.817 38.692 1.00 1.00 H new ATOM 0 HA TRP A 37 -6.082 -28.118 40.559 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -5.708 -28.656 37.968 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -6.759 -27.262 37.819 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -3.847 -27.802 40.370 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -2.178 -25.826 40.206 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -6.132 -25.380 36.547 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -1.922 -23.505 38.588 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -5.105 -23.267 35.735 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -3.075 -22.326 36.692 1.00 1.00 H new ATOM 595 N LYS A 38 -9.095 -27.926 40.469 1.00 1.00 N ATOM 596 CA LYS A 38 -10.303 -27.194 40.812 1.00 1.00 C ATOM 597 C LYS A 38 -10.469 -27.175 42.333 1.00 1.00 C ATOM 598 O LYS A 38 -10.792 -26.140 42.913 1.00 1.00 O ATOM 599 CB LYS A 38 -11.509 -27.773 40.069 1.00 1.00 C ATOM 600 CG LYS A 38 -12.660 -26.766 40.025 1.00 1.00 C ATOM 601 CD LYS A 38 -12.949 -26.325 38.588 1.00 1.00 C ATOM 602 CE LYS A 38 -14.105 -25.325 38.544 1.00 1.00 C ATOM 603 NZ LYS A 38 -14.623 -25.193 37.163 1.00 1.00 N ATOM 0 H LYS A 38 -9.171 -28.939 40.556 1.00 1.00 H new ATOM 0 HA LYS A 38 -10.225 -26.157 40.487 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -11.219 -28.044 39.054 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -11.840 -28.687 40.562 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -13.555 -27.212 40.459 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -12.410 -25.896 40.633 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -12.056 -25.873 38.156 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -13.193 -27.195 37.979 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -14.904 -25.654 39.209 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -13.768 -24.354 38.907 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -15.408 -24.510 37.150 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -13.863 -24.858 36.538 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -14.963 -26.118 36.830 1.00 1.00 H new ATOM 616 N CYS A 39 -10.239 -28.333 42.935 1.00 1.00 N ATOM 617 CA CYS A 39 -10.359 -28.462 44.378 1.00 1.00 C ATOM 618 C CYS A 39 -8.954 -28.604 44.965 1.00 1.00 C ATOM 619 O CYS A 39 -8.730 -28.287 46.133 1.00 1.00 O ATOM 620 CB CYS A 39 -11.262 -29.634 44.768 1.00 1.00 C ATOM 621 SG CYS A 39 -10.676 -31.170 43.963 1.00 1.00 S ATOM 0 H CYS A 39 -9.970 -29.190 42.451 1.00 1.00 H new ATOM 0 HA CYS A 39 -10.835 -27.571 44.788 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -11.263 -29.759 45.851 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -12.290 -29.427 44.470 1.00 1.00 H new ATOM 0 HG CYS A 39 -10.756 -31.041 42.672 1.00 1.00 H new ATOM 626 N GLY A 40 -8.043 -29.081 44.130 1.00 1.00 N ATOM 627 CA GLY A 40 -6.665 -29.269 44.552 1.00 1.00 C ATOM 628 C GLY A 40 -6.439 -30.692 45.068 1.00 1.00 C ATOM 629 O GLY A 40 -5.346 -31.024 45.525 1.00 1.00 O ATOM 0 H GLY A 40 -8.232 -29.343 43.163 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -5.995 -29.071 43.716 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -6.419 -28.551 45.335 1.00 1.00 H new ATOM 633 N LYS A 41 -7.489 -31.494 44.976 1.00 1.00 N ATOM 634 CA LYS A 41 -7.419 -32.873 45.428 1.00 1.00 C ATOM 635 C LYS A 41 -6.975 -33.764 44.265 1.00 1.00 C ATOM 636 O LYS A 41 -7.396 -33.561 43.127 1.00 1.00 O ATOM 637 CB LYS A 41 -8.747 -33.300 46.056 1.00 1.00 C ATOM 638 CG LYS A 41 -8.952 -32.626 47.415 1.00 1.00 C ATOM 639 CD LYS A 41 -8.035 -33.240 48.475 1.00 1.00 C ATOM 640 CE LYS A 41 -8.774 -33.419 49.802 1.00 1.00 C ATOM 641 NZ LYS A 41 -8.847 -34.852 50.166 1.00 1.00 N ATOM 0 H LYS A 41 -8.393 -31.215 44.595 1.00 1.00 H new ATOM 0 HA LYS A 41 -6.672 -32.978 46.215 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -9.569 -33.040 45.389 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -8.765 -34.383 46.177 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -8.751 -31.558 47.329 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -9.992 -32.731 47.724 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -7.666 -34.205 48.127 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -7.165 -32.600 48.623 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -8.262 -32.864 50.588 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -9.780 -33.006 49.723 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -9.352 -34.955 51.069 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -9.356 -35.373 49.424 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -7.885 -35.235 50.261 1.00 1.00 H new ATOM 654 N GLU A 42 -6.131 -34.731 44.592 1.00 1.00 N ATOM 655 CA GLU A 42 -5.625 -35.653 43.589 1.00 1.00 C ATOM 656 C GLU A 42 -6.353 -36.995 43.688 1.00 1.00 C ATOM 657 O GLU A 42 -6.729 -37.423 44.778 1.00 1.00 O ATOM 658 CB GLU A 42 -4.113 -35.838 43.727 1.00 1.00 C ATOM 659 CG GLU A 42 -3.783 -36.883 44.795 1.00 1.00 C ATOM 660 CD GLU A 42 -2.368 -36.680 45.342 1.00 1.00 C ATOM 661 OE1 GLU A 42 -1.924 -35.534 45.503 1.00 1.00 O ATOM 662 OE2 GLU A 42 -1.725 -37.767 45.605 1.00 1.00 O ATOM 0 H GLU A 42 -5.785 -34.896 45.537 1.00 1.00 H new ATOM 0 HA GLU A 42 -5.817 -35.229 42.603 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -3.692 -36.146 42.770 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -3.649 -34.887 43.988 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -4.505 -36.816 45.609 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -3.873 -37.883 44.371 1.00 1.00 H new ATOM 670 N GLY A 43 -6.528 -37.623 42.534 1.00 1.00 N ATOM 671 CA GLY A 43 -7.204 -38.908 42.477 1.00 1.00 C ATOM 672 C GLY A 43 -8.614 -38.761 41.900 1.00 1.00 C ATOM 673 O GLY A 43 -9.444 -39.656 42.047 1.00 1.00 O ATOM 0 H GLY A 43 -6.213 -37.266 41.632 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -6.627 -39.600 41.864 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -7.259 -39.338 43.477 1.00 1.00 H new ATOM 677 N HIS A 44 -8.840 -37.625 41.257 1.00 1.00 N ATOM 678 CA HIS A 44 -10.134 -37.350 40.658 1.00 1.00 C ATOM 679 C HIS A 44 -10.028 -36.126 39.745 1.00 1.00 C ATOM 680 O HIS A 44 -9.072 -35.357 39.841 1.00 1.00 O ATOM 681 CB HIS A 44 -11.209 -37.194 41.735 1.00 1.00 C ATOM 682 CG HIS A 44 -11.349 -35.786 42.263 1.00 1.00 C ATOM 683 ND1 HIS A 44 -11.218 -35.472 43.605 1.00 1.00 N ATOM 684 CD2 HIS A 44 -11.609 -34.613 41.617 1.00 1.00 C ATOM 685 CE1 HIS A 44 -11.394 -34.167 43.749 1.00 1.00 C ATOM 686 NE2 HIS A 44 -11.636 -33.636 42.516 1.00 1.00 N ATOM 0 H HIS A 44 -8.149 -36.885 41.138 1.00 1.00 H new ATOM 0 HA HIS A 44 -10.440 -38.195 40.041 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -12.167 -37.515 41.327 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -10.977 -37.861 42.565 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -11.766 -34.498 40.555 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -11.353 -33.620 44.679 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -11.809 -32.651 42.317 1.00 1.00 H new ATOM 694 N GLN A 45 -11.021 -35.985 38.880 1.00 1.00 N ATOM 695 CA GLN A 45 -11.051 -34.868 37.951 1.00 1.00 C ATOM 696 C GLN A 45 -12.398 -34.147 38.031 1.00 1.00 C ATOM 697 O GLN A 45 -13.233 -34.475 38.872 1.00 1.00 O ATOM 698 CB GLN A 45 -10.763 -35.335 36.523 1.00 1.00 C ATOM 699 CG GLN A 45 -11.533 -36.617 36.200 1.00 1.00 C ATOM 700 CD GLN A 45 -11.085 -37.202 34.859 1.00 1.00 C ATOM 701 OE1 GLN A 45 -10.107 -37.925 34.763 1.00 1.00 O ATOM 702 NE2 GLN A 45 -11.854 -36.851 33.832 1.00 1.00 N ATOM 0 H GLN A 45 -11.811 -36.626 38.803 1.00 1.00 H new ATOM 0 HA GLN A 45 -10.267 -34.165 38.233 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -11.041 -34.552 35.817 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -9.694 -35.508 36.402 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -11.375 -37.350 36.991 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -12.602 -36.406 36.170 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -12.659 -36.242 33.982 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -11.639 -37.191 32.895 1.00 1.00 H new ATOM 711 N MET A 46 -12.568 -33.177 37.144 1.00 1.00 N ATOM 712 CA MET A 46 -13.799 -32.407 37.104 1.00 1.00 C ATOM 713 C MET A 46 -15.004 -33.312 36.840 1.00 1.00 C ATOM 714 O MET A 46 -16.081 -33.096 37.394 1.00 1.00 O ATOM 715 CB MET A 46 -13.704 -31.349 36.002 1.00 1.00 C ATOM 716 CG MET A 46 -15.081 -30.763 35.684 1.00 1.00 C ATOM 717 SD MET A 46 -15.894 -30.261 37.192 1.00 1.00 S ATOM 718 CE MET A 46 -14.905 -28.838 37.618 1.00 1.00 C ATOM 0 H MET A 46 -11.873 -32.907 36.448 1.00 1.00 H new ATOM 0 HA MET A 46 -13.935 -31.925 38.072 1.00 1.00 H new ATOM 0 HB2 MET A 46 -13.029 -30.552 36.315 1.00 1.00 H new ATOM 0 HB3 MET A 46 -13.277 -31.793 35.103 1.00 1.00 H new ATOM 0 HG2 MET A 46 -14.976 -29.908 35.016 1.00 1.00 H new ATOM 0 HG3 MET A 46 -15.688 -31.503 35.162 1.00 1.00 H new ATOM 0 HE1 MET A 46 -15.513 -28.126 38.175 1.00 1.00 H new ATOM 0 HE2 MET A 46 -14.061 -29.152 38.232 1.00 1.00 H new ATOM 0 HE3 MET A 46 -14.536 -28.366 36.708 1.00 1.00 H new ATOM 728 N LYS A 47 -14.782 -34.307 35.993 1.00 1.00 N ATOM 729 CA LYS A 47 -15.836 -35.246 35.649 1.00 1.00 C ATOM 730 C LYS A 47 -16.243 -36.030 36.899 1.00 1.00 C ATOM 731 O LYS A 47 -17.336 -36.590 36.956 1.00 1.00 O ATOM 732 CB LYS A 47 -15.403 -36.133 34.480 1.00 1.00 C ATOM 733 CG LYS A 47 -16.612 -36.601 33.669 1.00 1.00 C ATOM 734 CD LYS A 47 -17.202 -35.451 32.850 1.00 1.00 C ATOM 735 CE LYS A 47 -18.715 -35.609 32.693 1.00 1.00 C ATOM 736 NZ LYS A 47 -19.165 -35.032 31.406 1.00 1.00 N ATOM 0 H LYS A 47 -13.888 -34.483 35.535 1.00 1.00 H new ATOM 0 HA LYS A 47 -16.722 -34.714 35.304 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -14.719 -35.582 33.835 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -14.857 -36.998 34.858 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -16.316 -37.412 33.003 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -17.372 -37.001 34.340 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -16.981 -34.502 33.338 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -16.732 -35.421 31.867 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -18.983 -36.664 32.739 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -19.226 -35.114 33.519 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -20.195 -35.147 31.315 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -18.926 -34.020 31.377 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -18.691 -35.522 30.621 1.00 1.00 H new ATOM 749 N ASP A 48 -15.340 -36.045 37.868 1.00 1.00 N ATOM 750 CA ASP A 48 -15.591 -36.751 39.113 1.00 1.00 C ATOM 751 C ASP A 48 -15.457 -35.776 40.284 1.00 1.00 C ATOM 752 O ASP A 48 -15.330 -36.194 41.434 1.00 1.00 O ATOM 753 CB ASP A 48 -14.579 -37.880 39.320 1.00 1.00 C ATOM 754 CG ASP A 48 -15.190 -39.245 39.646 1.00 1.00 C ATOM 755 OD1 ASP A 48 -15.590 -39.997 38.745 1.00 1.00 O ATOM 756 OD2 ASP A 48 -15.248 -39.530 40.902 1.00 1.00 O ATOM 0 H ASP A 48 -14.434 -35.580 37.816 1.00 1.00 H new ATOM 0 HA ASP A 48 -16.596 -37.171 39.065 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -13.974 -37.975 38.418 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -13.904 -37.599 40.128 1.00 1.00 H new ATOM 762 N CYS A 49 -15.488 -34.494 39.951 1.00 1.00 N ATOM 763 CA CYS A 49 -15.371 -33.455 40.961 1.00 1.00 C ATOM 764 C CYS A 49 -16.776 -33.108 41.458 1.00 1.00 C ATOM 765 O CYS A 49 -17.565 -32.506 40.731 1.00 1.00 O ATOM 766 CB CYS A 49 -14.636 -32.225 40.425 1.00 1.00 C ATOM 767 SG CYS A 49 -14.362 -31.022 41.776 1.00 1.00 S ATOM 0 H CYS A 49 -15.592 -34.151 38.996 1.00 1.00 H new ATOM 0 HA CYS A 49 -14.771 -33.821 41.795 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -13.681 -32.522 39.992 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -15.217 -31.763 39.627 1.00 1.00 H new ATOM 0 HG CYS A 49 -13.735 -29.982 41.311 1.00 1.00 H new