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 130:sc= 1.31 USER MOD Set 1.2: A 39 CYS SG : rot -70:sc= -2.33 USER MOD Set 1.3: A 44 HIS :FLIP no HD1:sc= -2.87 F(o=-4.3,f=-3.3) USER MOD Set 1.4: A 49 CYS SG : rot 119:sc= 0.561 USER MOD Set 2.1: A 15 CYS SG : rot 161:sc= -1.33 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 0.741 F(o=-7.6,f=-3.6) USER MOD Set 2.3: A 18 CYS SG : rot -64:sc= -0.921 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -1.85 K(o=-3.6,f=-7.1) USER MOD Set 2.5: A 28 CYS SG : rot -161:sc= -0.268 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= 0.143 X(o=0.14,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0195) USER MOD Single : A 45 GLN : amide:sc= -3.28! C(o=-3.3!,f=-5.6!) 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 -12.019 -4.962 -19.294 1.00 1.00 N ATOM 210 CA VAL A 13 -12.905 -4.706 -20.417 1.00 1.00 C ATOM 211 C VAL A 13 -14.139 -3.947 -19.926 1.00 1.00 C ATOM 212 O VAL A 13 -14.446 -3.958 -18.735 1.00 1.00 O ATOM 213 CB VAL A 13 -13.251 -6.020 -21.120 1.00 1.00 C ATOM 214 CG1 VAL A 13 -12.045 -6.566 -21.886 1.00 1.00 C ATOM 215 CG2 VAL A 13 -13.781 -7.052 -20.123 1.00 1.00 C ATOM 0 HA VAL A 13 -12.411 -4.077 -21.157 1.00 1.00 H new ATOM 0 HB VAL A 13 -14.041 -5.816 -21.842 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -12.318 -7.500 -22.376 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -11.732 -5.840 -22.637 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -11.224 -6.747 -21.192 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -14.019 -7.977 -20.649 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -13.022 -7.250 -19.366 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -14.680 -6.666 -19.643 1.00 1.00 H new ATOM 225 N LYS A 14 -14.814 -3.306 -20.869 1.00 1.00 N ATOM 226 CA LYS A 14 -16.008 -2.543 -20.547 1.00 1.00 C ATOM 227 C LYS A 14 -17.217 -3.183 -21.232 1.00 1.00 C ATOM 228 O LYS A 14 -17.168 -3.496 -22.420 1.00 1.00 O ATOM 229 CB LYS A 14 -15.812 -1.067 -20.899 1.00 1.00 C ATOM 230 CG LYS A 14 -15.915 -0.845 -22.409 1.00 1.00 C ATOM 231 CD LYS A 14 -15.664 0.621 -22.767 1.00 1.00 C ATOM 232 CE LYS A 14 -14.177 0.965 -22.657 1.00 1.00 C ATOM 233 NZ LYS A 14 -13.983 2.432 -22.649 1.00 1.00 N ATOM 0 H LYS A 14 -14.557 -3.299 -21.856 1.00 1.00 H new ATOM 0 HA LYS A 14 -16.198 -2.568 -19.474 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -16.563 -0.465 -20.387 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -14.838 -0.731 -20.544 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -15.191 -1.477 -22.923 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -16.904 -1.144 -22.757 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -16.012 0.816 -23.781 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -16.240 1.265 -22.103 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -13.764 0.533 -21.745 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -13.633 0.525 -23.493 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -12.968 2.648 -22.574 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -14.359 2.837 -23.530 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -14.486 2.844 -21.837 1.00 1.00 H new ATOM 246 N CYS A 15 -18.274 -3.360 -20.452 1.00 1.00 N ATOM 247 CA CYS A 15 -19.493 -3.958 -20.969 1.00 1.00 C ATOM 248 C CYS A 15 -20.276 -2.879 -21.719 1.00 1.00 C ATOM 249 O CYS A 15 -20.801 -1.949 -21.108 1.00 1.00 O ATOM 250 CB CYS A 15 -20.326 -4.596 -19.855 1.00 1.00 C ATOM 251 SG CYS A 15 -21.810 -5.397 -20.565 1.00 1.00 S ATOM 0 H CYS A 15 -18.311 -3.100 -19.466 1.00 1.00 H new ATOM 0 HA CYS A 15 -19.242 -4.767 -21.655 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -19.727 -5.332 -19.318 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -20.623 -3.837 -19.131 1.00 1.00 H new ATOM 0 HG CYS A 15 -22.289 -6.255 -19.714 1.00 1.00 H new ATOM 256 N PHE A 16 -20.330 -3.039 -23.034 1.00 1.00 N ATOM 257 CA PHE A 16 -21.040 -2.090 -23.874 1.00 1.00 C ATOM 258 C PHE A 16 -22.523 -2.451 -23.978 1.00 1.00 C ATOM 259 O PHE A 16 -23.257 -1.860 -24.768 1.00 1.00 O ATOM 260 CB PHE A 16 -20.411 -2.167 -25.267 1.00 1.00 C ATOM 261 CG PHE A 16 -19.903 -0.824 -25.795 1.00 1.00 C ATOM 262 CD1 PHE A 16 -20.721 0.262 -25.789 1.00 1.00 C ATOM 263 CD2 PHE A 16 -18.634 -0.716 -26.271 1.00 1.00 C ATOM 264 CE1 PHE A 16 -20.250 1.509 -26.280 1.00 1.00 C ATOM 265 CE2 PHE A 16 -18.163 0.530 -26.762 1.00 1.00 C ATOM 266 CZ PHE A 16 -18.981 1.616 -26.756 1.00 1.00 C ATOM 0 H PHE A 16 -19.894 -3.811 -23.537 1.00 1.00 H new ATOM 0 HA PHE A 16 -20.966 -1.089 -23.448 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -19.581 -2.873 -25.241 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -21.147 -2.566 -25.965 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -21.729 0.177 -25.411 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -17.984 -1.578 -26.276 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -20.900 2.372 -26.275 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -17.155 0.615 -27.140 1.00 1.00 H new ATOM 0 HZ PHE A 16 -18.623 2.564 -27.129 1.00 1.00 H new ATOM 276 N ASN A 17 -22.921 -3.421 -23.167 1.00 1.00 N ATOM 277 CA ASN A 17 -24.303 -3.869 -23.157 1.00 1.00 C ATOM 278 C ASN A 17 -25.051 -3.176 -22.016 1.00 1.00 C ATOM 279 O ASN A 17 -26.185 -2.734 -22.191 1.00 1.00 O ATOM 280 CB ASN A 17 -24.392 -5.380 -22.932 1.00 1.00 C ATOM 281 CG ASN A 17 -25.831 -5.874 -23.086 1.00 1.00 C ATOM 282 OD1 ASN A 17 -26.592 -5.665 -22.015 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 -26.225 -6.410 -24.108 1.00 1.00 N flip ATOM 0 H ASN A 17 -22.310 -3.909 -22.512 1.00 1.00 H new ATOM 0 HA ASN A 17 -24.744 -3.622 -24.123 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -23.749 -5.896 -23.645 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -24.024 -5.625 -21.936 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -25.588 -6.540 -24.894 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -27.192 -6.729 -24.177 1.00 1.00 H new ATOM 290 N CYS A 18 -24.385 -3.104 -20.873 1.00 1.00 N ATOM 291 CA CYS A 18 -24.973 -2.472 -19.704 1.00 1.00 C ATOM 292 C CYS A 18 -24.259 -1.140 -19.467 1.00 1.00 C ATOM 293 O CYS A 18 -24.891 -0.148 -19.109 1.00 1.00 O ATOM 294 CB CYS A 18 -24.905 -3.382 -18.476 1.00 1.00 C ATOM 295 SG CYS A 18 -23.166 -3.832 -18.125 1.00 1.00 S ATOM 0 H CYS A 18 -23.445 -3.473 -20.731 1.00 1.00 H new ATOM 0 HA CYS A 18 -26.033 -2.288 -19.881 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -25.339 -2.876 -17.614 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -25.495 -4.283 -18.647 1.00 1.00 H new ATOM 0 HG CYS A 18 -22.693 -4.537 -19.110 1.00 1.00 H new ATOM 300 N GLY A 19 -22.951 -1.161 -19.678 1.00 1.00 N ATOM 301 CA GLY A 19 -22.144 0.033 -19.492 1.00 1.00 C ATOM 302 C GLY A 19 -21.349 -0.040 -18.187 1.00 1.00 C ATOM 303 O GLY A 19 -21.033 0.988 -17.590 1.00 1.00 O ATOM 0 H GLY A 19 -22.430 -1.986 -19.976 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -21.460 0.148 -20.333 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -22.787 0.913 -19.481 1.00 1.00 H new ATOM 307 N LYS A 20 -21.049 -1.265 -17.781 1.00 1.00 N ATOM 308 CA LYS A 20 -20.298 -1.486 -16.558 1.00 1.00 C ATOM 309 C LYS A 20 -18.977 -2.182 -16.893 1.00 1.00 C ATOM 310 O LYS A 20 -18.946 -3.098 -17.714 1.00 1.00 O ATOM 311 CB LYS A 20 -21.148 -2.241 -15.535 1.00 1.00 C ATOM 312 CG LYS A 20 -21.961 -1.272 -14.674 1.00 1.00 C ATOM 313 CD LYS A 20 -23.434 -1.272 -15.089 1.00 1.00 C ATOM 314 CE LYS A 20 -24.347 -1.404 -13.868 1.00 1.00 C ATOM 315 NZ LYS A 20 -25.484 -0.463 -13.968 1.00 1.00 N ATOM 0 H LYS A 20 -21.313 -2.115 -18.278 1.00 1.00 H new ATOM 0 HA LYS A 20 -20.047 -0.534 -16.089 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -21.820 -2.926 -16.051 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -20.504 -2.846 -14.898 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -21.875 -1.553 -13.624 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -21.553 -0.266 -14.769 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -23.665 -0.350 -15.623 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -23.621 -2.095 -15.779 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -24.718 -2.426 -13.793 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -23.780 -1.203 -12.959 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -26.094 -0.565 -13.132 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -25.125 0.512 -14.017 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -26.034 -0.673 -14.825 1.00 1.00 H new ATOM 328 N GLU A 21 -17.920 -1.721 -16.242 1.00 1.00 N ATOM 329 CA GLU A 21 -16.600 -2.289 -16.462 1.00 1.00 C ATOM 330 C GLU A 21 -16.402 -3.528 -15.586 1.00 1.00 C ATOM 331 O GLU A 21 -16.816 -3.546 -14.428 1.00 1.00 O ATOM 332 CB GLU A 21 -15.507 -1.251 -16.198 1.00 1.00 C ATOM 333 CG GLU A 21 -15.502 -0.820 -14.730 1.00 1.00 C ATOM 334 CD GLU A 21 -15.495 0.705 -14.607 1.00 1.00 C ATOM 335 OE1 GLU A 21 -14.565 1.276 -14.018 1.00 1.00 O ATOM 336 OE2 GLU A 21 -16.502 1.301 -15.151 1.00 1.00 O ATOM 0 H GLU A 21 -17.950 -0.961 -15.562 1.00 1.00 H new ATOM 0 HA GLU A 21 -16.525 -2.591 -17.507 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -14.535 -1.667 -16.462 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -15.665 -0.381 -16.835 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -16.379 -1.225 -14.225 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -14.627 -1.233 -14.229 1.00 1.00 H new ATOM 344 N GLY A 22 -15.770 -4.533 -16.173 1.00 1.00 N ATOM 345 CA GLY A 22 -15.513 -5.773 -15.461 1.00 1.00 C ATOM 346 C GLY A 22 -15.819 -6.985 -16.343 1.00 1.00 C ATOM 347 O GLY A 22 -15.377 -8.096 -16.052 1.00 1.00 O ATOM 0 H GLY A 22 -15.428 -4.514 -17.134 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -14.471 -5.804 -15.142 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -16.123 -5.812 -14.559 1.00 1.00 H new ATOM 351 N HIS A 23 -16.573 -6.731 -17.402 1.00 1.00 N ATOM 352 CA HIS A 23 -16.943 -7.788 -18.328 1.00 1.00 C ATOM 353 C HIS A 23 -17.243 -7.185 -19.702 1.00 1.00 C ATOM 354 O HIS A 23 -17.270 -5.965 -19.855 1.00 1.00 O ATOM 355 CB HIS A 23 -18.108 -8.611 -17.775 1.00 1.00 C ATOM 356 CG HIS A 23 -19.389 -7.828 -17.609 1.00 1.00 C ATOM 357 ND1 HIS A 23 -19.648 -7.042 -16.500 1.00 1.00 N ATOM 358 CD2 HIS A 23 -20.479 -7.719 -18.421 1.00 1.00 C ATOM 359 CE1 HIS A 23 -20.843 -6.489 -16.649 1.00 1.00 C ATOM 360 NE2 HIS A 23 -21.357 -6.911 -17.840 1.00 1.00 N ATOM 0 H HIS A 23 -16.938 -5.809 -17.640 1.00 1.00 H new ATOM 0 HA HIS A 23 -16.109 -8.480 -18.448 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -18.293 -9.453 -18.441 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -17.820 -9.026 -16.809 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -19.025 -6.911 -15.703 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -20.606 -8.208 -19.376 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -21.325 -5.821 -15.950 1.00 1.00 H new ATOM 368 N ILE A 24 -17.460 -8.068 -20.665 1.00 1.00 N ATOM 369 CA ILE A 24 -17.757 -7.638 -22.021 1.00 1.00 C ATOM 370 C ILE A 24 -19.258 -7.780 -22.280 1.00 1.00 C ATOM 371 O ILE A 24 -19.958 -8.461 -21.533 1.00 1.00 O ATOM 372 CB ILE A 24 -16.885 -8.394 -23.026 1.00 1.00 C ATOM 373 CG1 ILE A 24 -17.060 -9.907 -22.874 1.00 1.00 C ATOM 374 CG2 ILE A 24 -15.420 -7.972 -22.908 1.00 1.00 C ATOM 375 CD1 ILE A 24 -16.360 -10.657 -24.008 1.00 1.00 C ATOM 0 H ILE A 24 -17.436 -9.079 -20.534 1.00 1.00 H new ATOM 0 HA ILE A 24 -17.510 -6.584 -22.149 1.00 1.00 H new ATOM 0 HB ILE A 24 -17.215 -8.131 -24.031 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -16.654 -10.229 -21.915 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -18.121 -10.155 -22.870 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -14.823 -8.524 -23.633 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -15.332 -6.903 -23.104 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -15.059 -8.187 -21.902 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -16.500 -11.730 -23.876 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -16.785 -10.351 -24.964 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -15.295 -10.426 -23.994 1.00 1.00 H new ATOM 387 N ALA A 25 -19.708 -7.125 -23.340 1.00 1.00 N ATOM 388 CA ALA A 25 -21.113 -7.170 -23.707 1.00 1.00 C ATOM 389 C ALA A 25 -21.532 -8.625 -23.927 1.00 1.00 C ATOM 390 O ALA A 25 -22.603 -9.040 -23.485 1.00 1.00 O ATOM 391 CB ALA A 25 -21.346 -6.302 -24.945 1.00 1.00 C ATOM 0 H ALA A 25 -19.124 -6.560 -23.957 1.00 1.00 H new ATOM 0 HA ALA A 25 -21.732 -6.767 -22.906 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -22.400 -6.336 -25.220 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -21.061 -5.273 -24.727 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -20.743 -6.678 -25.772 1.00 1.00 H new ATOM 397 N LYS A 26 -20.667 -9.360 -24.610 1.00 1.00 N ATOM 398 CA LYS A 26 -20.934 -10.759 -24.894 1.00 1.00 C ATOM 399 C LYS A 26 -21.030 -11.533 -23.578 1.00 1.00 C ATOM 400 O LYS A 26 -21.576 -12.635 -23.540 1.00 1.00 O ATOM 401 CB LYS A 26 -19.889 -11.318 -25.862 1.00 1.00 C ATOM 402 CG LYS A 26 -20.292 -12.707 -26.362 1.00 1.00 C ATOM 403 CD LYS A 26 -19.168 -13.342 -27.183 1.00 1.00 C ATOM 404 CE LYS A 26 -18.229 -14.157 -26.291 1.00 1.00 C ATOM 405 NZ LYS A 26 -17.368 -15.037 -27.112 1.00 1.00 N ATOM 0 H LYS A 26 -19.780 -9.012 -24.975 1.00 1.00 H new ATOM 0 HA LYS A 26 -21.894 -10.869 -25.399 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -19.774 -10.642 -26.709 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -18.920 -11.373 -25.365 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -20.533 -13.347 -25.513 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -21.193 -12.631 -26.970 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -19.594 -13.986 -27.952 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -18.603 -12.563 -27.696 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -17.610 -13.486 -25.695 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -18.812 -14.757 -25.592 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -16.737 -15.583 -26.491 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -17.963 -15.690 -27.662 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -16.798 -14.458 -27.761 1.00 1.00 H new ATOM 418 N ASN A 27 -20.492 -10.926 -22.531 1.00 1.00 N ATOM 419 CA ASN A 27 -20.510 -11.544 -21.216 1.00 1.00 C ATOM 420 C ASN A 27 -21.342 -10.683 -20.264 1.00 1.00 C ATOM 421 O ASN A 27 -21.061 -10.624 -19.068 1.00 1.00 O ATOM 422 CB ASN A 27 -19.097 -11.656 -20.640 1.00 1.00 C ATOM 423 CG ASN A 27 -18.909 -12.983 -19.903 1.00 1.00 C ATOM 424 OD1 ASN A 27 -18.449 -13.969 -20.454 1.00 1.00 O ATOM 425 ND2 ASN A 27 -19.288 -12.952 -18.628 1.00 1.00 N ATOM 0 H ASN A 27 -20.041 -10.012 -22.566 1.00 1.00 H new ATOM 0 HA ASN A 27 -20.937 -12.541 -21.318 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -18.365 -11.576 -21.444 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -18.912 -10.827 -19.957 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -19.201 -13.788 -18.050 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -19.665 -12.093 -18.229 1.00 1.00 H new ATOM 432 N CYS A 28 -22.350 -10.036 -20.830 1.00 1.00 N ATOM 433 CA CYS A 28 -23.225 -9.181 -20.046 1.00 1.00 C ATOM 434 C CYS A 28 -24.276 -10.061 -19.367 1.00 1.00 C ATOM 435 O CYS A 28 -25.051 -10.740 -20.040 1.00 1.00 O ATOM 436 CB CYS A 28 -23.865 -8.088 -20.905 1.00 1.00 C ATOM 437 SG CYS A 28 -24.834 -6.949 -19.849 1.00 1.00 S ATOM 0 H CYS A 28 -22.580 -10.087 -21.822 1.00 1.00 H new ATOM 0 HA CYS A 28 -22.643 -8.661 -19.286 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -23.092 -7.534 -21.438 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -24.512 -8.538 -21.658 1.00 1.00 H new ATOM 0 HG CYS A 28 -25.685 -6.295 -20.583 1.00 1.00 H new ATOM 561 N CYS A 36 -24.597 -3.108 -5.450 1.00 1.00 N ATOM 562 CA CYS A 36 -24.335 -1.717 -5.780 1.00 1.00 C ATOM 563 C CYS A 36 -24.961 -1.421 -7.145 1.00 1.00 C ATOM 564 O CYS A 36 -24.532 -1.968 -8.160 1.00 1.00 O ATOM 565 CB CYS A 36 -22.837 -1.404 -5.760 1.00 1.00 C ATOM 566 SG CYS A 36 -22.574 0.403 -5.881 1.00 1.00 S ATOM 0 HA CYS A 36 -24.785 -1.071 -5.027 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -22.390 -1.784 -4.842 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -22.341 -1.908 -6.589 1.00 1.00 H new ATOM 0 HG CYS A 36 -21.760 0.787 -4.943 1.00 1.00 H new ATOM 571 N TRP A 37 -25.964 -0.557 -7.124 1.00 1.00 N ATOM 572 CA TRP A 37 -26.654 -0.181 -8.347 1.00 1.00 C ATOM 573 C TRP A 37 -25.957 1.054 -8.922 1.00 1.00 C ATOM 574 O TRP A 37 -26.499 1.724 -9.800 1.00 1.00 O ATOM 575 CB TRP A 37 -28.146 0.039 -8.090 1.00 1.00 C ATOM 576 CG TRP A 37 -29.041 -0.309 -9.281 1.00 1.00 C ATOM 577 CD1 TRP A 37 -28.833 -0.035 -10.577 1.00 1.00 C ATOM 578 CD2 TRP A 37 -30.301 -1.010 -9.234 1.00 1.00 C ATOM 579 NE1 TRP A 37 -29.863 -0.507 -11.365 1.00 1.00 N ATOM 580 CE2 TRP A 37 -30.784 -1.119 -10.522 1.00 1.00 C ATOM 581 CE3 TRP A 37 -31.009 -1.536 -8.139 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -31.994 -1.749 -10.836 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -32.217 -2.162 -8.470 1.00 1.00 C ATOM 584 CH2 TRP A 37 -32.717 -2.280 -9.761 1.00 1.00 C ATOM 0 H TRP A 37 -26.316 -0.106 -6.280 1.00 1.00 H new ATOM 0 HA TRP A 37 -26.602 -0.984 -9.082 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -28.449 -0.563 -7.233 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -28.308 1.083 -7.820 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -27.968 0.489 -10.956 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -29.935 -0.422 -12.379 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -30.650 -1.463 -7.123 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -32.351 -1.822 -11.853 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -32.801 -2.583 -7.665 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -33.659 -2.779 -9.934 1.00 1.00 H new ATOM 595 N LYS A 38 -24.767 1.317 -8.405 1.00 1.00 N ATOM 596 CA LYS A 38 -23.991 2.460 -8.856 1.00 1.00 C ATOM 597 C LYS A 38 -22.839 1.973 -9.738 1.00 1.00 C ATOM 598 O LYS A 38 -22.569 2.552 -10.789 1.00 1.00 O ATOM 599 CB LYS A 38 -23.537 3.304 -7.663 1.00 1.00 C ATOM 600 CG LYS A 38 -23.175 4.724 -8.102 1.00 1.00 C ATOM 601 CD LYS A 38 -22.441 5.473 -6.988 1.00 1.00 C ATOM 602 CE LYS A 38 -23.063 6.850 -6.751 1.00 1.00 C ATOM 603 NZ LYS A 38 -22.178 7.679 -5.903 1.00 1.00 N ATOM 0 H LYS A 38 -24.320 0.758 -7.678 1.00 1.00 H new ATOM 0 HA LYS A 38 -24.606 3.120 -9.468 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -24.330 3.341 -6.917 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -22.675 2.835 -7.189 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -22.548 4.684 -8.993 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -24.081 5.266 -8.374 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -22.478 4.890 -6.068 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -21.390 5.586 -7.252 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -23.233 7.348 -7.706 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -24.036 6.739 -6.272 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -22.615 8.611 -5.752 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -22.037 7.210 -4.986 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -21.259 7.800 -6.375 1.00 1.00 H new ATOM 616 N CYS A 39 -22.191 0.912 -9.278 1.00 1.00 N ATOM 617 CA CYS A 39 -21.075 0.341 -10.012 1.00 1.00 C ATOM 618 C CYS A 39 -21.529 -0.990 -10.616 1.00 1.00 C ATOM 619 O CYS A 39 -20.973 -1.443 -11.616 1.00 1.00 O ATOM 620 CB CYS A 39 -19.841 0.172 -9.124 1.00 1.00 C ATOM 621 SG CYS A 39 -20.249 -0.868 -7.675 1.00 1.00 S ATOM 0 H CYS A 39 -22.418 0.433 -8.406 1.00 1.00 H new ATOM 0 HA CYS A 39 -20.777 1.020 -10.811 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -19.033 -0.286 -9.694 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -19.485 1.148 -8.793 1.00 1.00 H new ATOM 0 HG CYS A 39 -21.037 -0.211 -6.877 1.00 1.00 H new ATOM 626 N GLY A 40 -22.534 -1.578 -9.985 1.00 1.00 N ATOM 627 CA GLY A 40 -23.069 -2.847 -10.448 1.00 1.00 C ATOM 628 C GLY A 40 -22.410 -4.019 -9.717 1.00 1.00 C ATOM 629 O GLY A 40 -22.553 -5.170 -10.126 1.00 1.00 O ATOM 0 H GLY A 40 -22.992 -1.199 -9.156 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -24.147 -2.872 -10.286 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -22.906 -2.945 -11.521 1.00 1.00 H new ATOM 633 N LYS A 41 -21.703 -3.685 -8.647 1.00 1.00 N ATOM 634 CA LYS A 41 -21.022 -4.695 -7.855 1.00 1.00 C ATOM 635 C LYS A 41 -21.853 -5.005 -6.608 1.00 1.00 C ATOM 636 O LYS A 41 -22.103 -4.121 -5.790 1.00 1.00 O ATOM 637 CB LYS A 41 -19.589 -4.258 -7.547 1.00 1.00 C ATOM 638 CG LYS A 41 -18.625 -5.444 -7.623 1.00 1.00 C ATOM 639 CD LYS A 41 -17.332 -5.055 -8.342 1.00 1.00 C ATOM 640 CE LYS A 41 -16.125 -5.757 -7.719 1.00 1.00 C ATOM 641 NZ LYS A 41 -16.212 -7.220 -7.927 1.00 1.00 N ATOM 0 H LYS A 41 -21.587 -2.729 -8.310 1.00 1.00 H new ATOM 0 HA LYS A 41 -20.933 -5.624 -8.418 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -19.280 -3.488 -8.254 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -19.546 -3.813 -6.553 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -18.394 -5.795 -6.617 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -19.102 -6.272 -8.148 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -17.405 -5.318 -9.397 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -17.195 -3.975 -8.292 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -15.206 -5.375 -8.162 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -16.080 -5.537 -6.652 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -15.338 -7.671 -7.589 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -17.024 -7.598 -7.398 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -16.335 -7.420 -8.940 1.00 1.00 H new ATOM 654 N GLU A 42 -22.256 -6.262 -6.502 1.00 1.00 N ATOM 655 CA GLU A 42 -23.053 -6.699 -5.369 1.00 1.00 C ATOM 656 C GLU A 42 -22.150 -7.017 -4.175 1.00 1.00 C ATOM 657 O GLU A 42 -21.120 -7.672 -4.329 1.00 1.00 O ATOM 658 CB GLU A 42 -23.917 -7.906 -5.739 1.00 1.00 C ATOM 659 CG GLU A 42 -23.054 -9.147 -5.974 1.00 1.00 C ATOM 660 CD GLU A 42 -23.772 -10.152 -6.878 1.00 1.00 C ATOM 661 OE1 GLU A 42 -24.496 -11.026 -6.380 1.00 1.00 O ATOM 662 OE2 GLU A 42 -23.557 -10.000 -8.141 1.00 1.00 O ATOM 0 H GLU A 42 -22.045 -6.992 -7.182 1.00 1.00 H new ATOM 0 HA GLU A 42 -23.723 -5.887 -5.087 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -24.634 -8.103 -4.942 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -24.493 -7.684 -6.637 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -22.107 -8.855 -6.429 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -22.818 -9.616 -5.019 1.00 1.00 H new ATOM 670 N GLY A 43 -22.568 -6.537 -3.013 1.00 1.00 N ATOM 671 CA GLY A 43 -21.810 -6.762 -1.794 1.00 1.00 C ATOM 672 C GLY A 43 -21.483 -5.438 -1.100 1.00 1.00 C ATOM 673 O GLY A 43 -21.093 -5.425 0.066 1.00 1.00 O ATOM 0 H GLY A 43 -23.422 -5.993 -2.890 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -22.381 -7.399 -1.119 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -20.887 -7.292 -2.028 1.00 1.00 H new ATOM 677 N HIS A 44 -21.654 -4.357 -1.847 1.00 1.00 N ATOM 678 CA HIS A 44 -21.382 -3.032 -1.318 1.00 1.00 C ATOM 679 C HIS A 44 -22.349 -2.022 -1.941 1.00 1.00 C ATOM 680 O HIS A 44 -23.232 -2.397 -2.711 1.00 1.00 O ATOM 681 CB HIS A 44 -19.914 -2.654 -1.527 1.00 1.00 C ATOM 682 CG HIS A 44 -19.618 -2.073 -2.890 1.00 1.00 C ATOM 683 ND1 HIS A 44 -19.895 -0.846 -3.415 1.00 1.00 N flip ATOM 684 CD2 HIS A 44 -18.962 -2.783 -3.880 1.00 1.00 C flip ATOM 685 CE1 HIS A 44 -19.433 -0.807 -4.658 1.00 1.00 C flip ATOM 686 NE2 HIS A 44 -18.854 -2.007 -4.949 1.00 1.00 N flip ATOM 0 H HIS A 44 -21.978 -4.372 -2.814 1.00 1.00 H new ATOM 0 HA HIS A 44 -21.549 -3.026 -0.241 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -19.623 -1.932 -0.764 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -19.297 -3.540 -1.379 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -18.600 -3.797 -3.796 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -19.504 0.036 -5.329 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -18.415 -2.262 -5.834 1.00 1.00 H new ATOM 694 N GLN A 45 -22.149 -0.762 -1.584 1.00 1.00 N ATOM 695 CA GLN A 45 -22.992 0.304 -2.098 1.00 1.00 C ATOM 696 C GLN A 45 -22.283 1.653 -1.963 1.00 1.00 C ATOM 697 O GLN A 45 -21.084 1.704 -1.695 1.00 1.00 O ATOM 698 CB GLN A 45 -24.347 0.323 -1.387 1.00 1.00 C ATOM 699 CG GLN A 45 -25.458 -0.178 -2.312 1.00 1.00 C ATOM 700 CD GLN A 45 -25.735 -1.665 -2.082 1.00 1.00 C ATOM 701 OE1 GLN A 45 -25.630 -2.488 -2.976 1.00 1.00 O ATOM 702 NE2 GLN A 45 -26.095 -1.961 -0.836 1.00 1.00 N ATOM 0 H GLN A 45 -21.415 -0.455 -0.945 1.00 1.00 H new ATOM 0 HA GLN A 45 -23.177 0.117 -3.156 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -24.302 -0.302 -0.495 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -24.574 1.336 -1.056 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -26.368 0.396 -2.137 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -25.172 -0.014 -3.351 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -26.163 -1.222 -0.136 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -26.303 -2.926 -0.581 1.00 1.00 H new ATOM 711 N MET A 46 -23.055 2.713 -2.154 1.00 1.00 N ATOM 712 CA MET A 46 -22.516 4.059 -2.056 1.00 1.00 C ATOM 713 C MET A 46 -21.720 4.238 -0.762 1.00 1.00 C ATOM 714 O MET A 46 -20.699 4.924 -0.747 1.00 1.00 O ATOM 715 CB MET A 46 -23.662 5.072 -2.096 1.00 1.00 C ATOM 716 CG MET A 46 -24.863 4.573 -1.289 1.00 1.00 C ATOM 717 SD MET A 46 -26.234 4.236 -2.381 1.00 1.00 S ATOM 718 CE MET A 46 -27.159 5.752 -2.195 1.00 1.00 C ATOM 0 H MET A 46 -24.049 2.667 -2.376 1.00 1.00 H new ATOM 0 HA MET A 46 -21.844 4.224 -2.899 1.00 1.00 H new ATOM 0 HB2 MET A 46 -23.322 6.027 -1.696 1.00 1.00 H new ATOM 0 HB3 MET A 46 -23.961 5.248 -3.129 1.00 1.00 H new ATOM 0 HG2 MET A 46 -24.594 3.670 -0.741 1.00 1.00 H new ATOM 0 HG3 MET A 46 -25.151 5.321 -0.550 1.00 1.00 H new ATOM 0 HE1 MET A 46 -28.055 5.710 -2.814 1.00 1.00 H new ATOM 0 HE2 MET A 46 -27.445 5.878 -1.151 1.00 1.00 H new ATOM 0 HE3 MET A 46 -26.542 6.595 -2.506 1.00 1.00 H new ATOM 728 N LYS A 47 -22.218 3.610 0.293 1.00 1.00 N ATOM 729 CA LYS A 47 -21.566 3.692 1.589 1.00 1.00 C ATOM 730 C LYS A 47 -20.050 3.625 1.397 1.00 1.00 C ATOM 731 O LYS A 47 -19.296 4.209 2.175 1.00 1.00 O ATOM 732 CB LYS A 47 -22.114 2.621 2.533 1.00 1.00 C ATOM 733 CG LYS A 47 -21.592 2.825 3.957 1.00 1.00 C ATOM 734 CD LYS A 47 -21.921 1.620 4.840 1.00 1.00 C ATOM 735 CE LYS A 47 -22.604 2.060 6.136 1.00 1.00 C ATOM 736 NZ LYS A 47 -22.274 1.128 7.238 1.00 1.00 N ATOM 0 H LYS A 47 -23.065 3.042 0.277 1.00 1.00 H new ATOM 0 HA LYS A 47 -21.786 4.647 2.066 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -23.203 2.654 2.533 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -21.825 1.633 2.174 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -20.513 2.980 3.934 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -22.034 3.725 4.385 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -22.571 0.934 4.297 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -21.006 1.075 5.074 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -22.285 3.069 6.397 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -23.684 2.094 5.992 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -22.746 1.441 8.110 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -22.600 0.171 6.993 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -21.245 1.116 7.386 1.00 1.00 H new ATOM 749 N ASP A 48 -19.648 2.909 0.357 1.00 1.00 N ATOM 750 CA ASP A 48 -18.235 2.759 0.054 1.00 1.00 C ATOM 751 C ASP A 48 -18.067 2.458 -1.437 1.00 1.00 C ATOM 752 O ASP A 48 -17.305 1.568 -1.812 1.00 1.00 O ATOM 753 CB ASP A 48 -17.622 1.600 0.842 1.00 1.00 C ATOM 754 CG ASP A 48 -16.186 1.828 1.317 1.00 1.00 C ATOM 755 OD1 ASP A 48 -15.570 2.861 1.015 1.00 1.00 O ATOM 756 OD2 ASP A 48 -15.692 0.878 2.037 1.00 1.00 O ATOM 0 H ASP A 48 -20.276 2.427 -0.286 1.00 1.00 H new ATOM 0 HA ASP A 48 -17.732 3.686 0.327 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -18.249 1.400 1.711 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -17.645 0.705 0.220 1.00 1.00 H new ATOM 762 N CYS A 49 -18.792 3.216 -2.246 1.00 1.00 N ATOM 763 CA CYS A 49 -18.733 3.041 -3.688 1.00 1.00 C ATOM 764 C CYS A 49 -17.632 3.950 -4.237 1.00 1.00 C ATOM 765 O CYS A 49 -17.779 5.171 -4.250 1.00 1.00 O ATOM 766 CB CYS A 49 -20.085 3.320 -4.347 1.00 1.00 C ATOM 767 SG CYS A 49 -20.007 2.916 -6.130 1.00 1.00 S ATOM 0 H CYS A 49 -19.423 3.953 -1.931 1.00 1.00 H new ATOM 0 HA CYS A 49 -18.496 2.003 -3.922 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -20.863 2.728 -3.865 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -20.354 4.368 -4.215 1.00 1.00 H new ATOM 0 HG CYS A 49 -20.865 1.977 -6.400 1.00 1.00 H new