USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.152 K(o=-0.15,f=-2.3!) USER MOD Single : A 19 THR OG1 : rot -41:sc= 1.03 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.197 X(o=-0.2,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.245 K(o=-0.24,f=-8.1!) USER MOD Single : A 42 ASN : amide:sc= -0.295 X(o=-0.29,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.805 21.129 -12.169 1.00 0.00 N ATOM 144 CA GLY A 11 -5.332 20.626 -13.446 1.00 0.00 C ATOM 145 C GLY A 11 -3.826 20.454 -13.479 1.00 0.00 C ATOM 146 O GLY A 11 -3.301 19.668 -14.268 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.809 19.668 -13.655 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.634 21.312 -14.238 1.00 0.00 H new ATOM 150 N TYR A 12 -3.129 21.192 -12.622 1.00 0.00 N ATOM 151 CA TYR A 12 -1.674 21.121 -12.560 1.00 0.00 C ATOM 152 C TYR A 12 -1.217 19.764 -12.033 1.00 0.00 C ATOM 153 O TYR A 12 -1.974 19.056 -11.368 1.00 0.00 O ATOM 154 CB TYR A 12 -1.126 22.237 -11.670 1.00 0.00 C ATOM 155 CG TYR A 12 -1.152 23.601 -12.323 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.346 24.162 -12.758 1.00 0.00 C ATOM 157 CD2 TYR A 12 0.019 24.328 -12.504 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.374 25.407 -13.356 1.00 0.00 C ATOM 159 CE2 TYR A 12 0.000 25.574 -13.100 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.199 26.109 -13.525 1.00 0.00 C ATOM 161 OH TYR A 12 -1.223 27.350 -14.119 1.00 0.00 O ATOM 0 H TYR A 12 -3.548 21.846 -11.961 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.286 21.248 -13.571 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.707 22.274 -10.748 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.100 21.997 -11.391 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.268 23.616 -12.626 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.959 23.912 -12.173 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.311 25.828 -13.689 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.918 26.126 -13.233 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.313 27.710 -14.161 1.00 0.00 H new ATOM 171 N PHE A 13 0.027 19.408 -12.334 1.00 0.00 N ATOM 172 CA PHE A 13 0.587 18.136 -11.892 1.00 0.00 C ATOM 173 C PHE A 13 2.079 18.270 -11.600 1.00 0.00 C ATOM 174 O PHE A 13 2.771 19.125 -12.155 1.00 0.00 O ATOM 175 CB PHE A 13 0.358 17.058 -12.952 1.00 0.00 C ATOM 176 CG PHE A 13 1.497 16.919 -13.922 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.808 17.947 -14.797 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.256 15.761 -13.958 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.855 17.821 -15.690 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.305 15.629 -14.849 1.00 0.00 C ATOM 181 CZ PHE A 13 3.605 16.662 -15.715 1.00 0.00 C ATOM 0 H PHE A 13 0.667 19.982 -12.882 1.00 0.00 H new ATOM 0 HA PHE A 13 0.080 17.845 -10.972 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.195 16.101 -12.456 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.553 17.290 -13.504 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.226 18.857 -14.781 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.026 14.951 -13.282 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.087 18.629 -16.368 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.888 14.720 -14.868 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.425 16.563 -16.411 1.00 0.00 H new ATOM 191 N PRO A 14 2.587 17.407 -10.709 1.00 0.00 N ATOM 192 CA PRO A 14 4.001 17.408 -10.323 1.00 0.00 C ATOM 193 C PRO A 14 4.910 16.931 -11.450 1.00 0.00 C ATOM 194 O PRO A 14 4.553 16.030 -12.210 1.00 0.00 O ATOM 195 CB PRO A 14 4.048 16.430 -9.146 1.00 0.00 C ATOM 196 CG PRO A 14 2.886 15.523 -9.361 1.00 0.00 C ATOM 197 CD PRO A 14 1.820 16.362 -10.009 1.00 0.00 C ATOM 0 HA PRO A 14 4.356 18.409 -10.077 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.986 15.875 -9.130 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.971 16.953 -8.193 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.160 14.681 -9.997 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.535 15.108 -8.416 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.214 15.777 -10.701 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.140 16.788 -9.271 1.00 0.00 H new ATOM 205 N CYS A 15 6.087 17.539 -11.552 1.00 0.00 N ATOM 206 CA CYS A 15 7.048 17.176 -12.587 1.00 0.00 C ATOM 207 C CYS A 15 7.707 15.836 -12.272 1.00 0.00 C ATOM 208 O CYS A 15 8.862 15.784 -11.851 1.00 0.00 O ATOM 209 CB CYS A 15 8.117 18.262 -12.723 1.00 0.00 C ATOM 210 SG CYS A 15 7.865 19.379 -14.140 1.00 0.00 S ATOM 0 H CYS A 15 6.398 18.285 -10.931 1.00 0.00 H new ATOM 0 HA CYS A 15 6.510 17.084 -13.531 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.138 18.853 -11.807 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.093 17.786 -12.818 1.00 0.00 H new ATOM 215 N GLY A 16 6.962 14.754 -12.479 1.00 0.00 N ATOM 216 CA GLY A 16 7.490 13.428 -12.212 1.00 0.00 C ATOM 217 C GLY A 16 7.887 13.244 -10.760 1.00 0.00 C ATOM 218 O GLY A 16 7.050 12.927 -9.917 1.00 0.00 O ATOM 0 H GLY A 16 6.003 14.772 -12.826 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.741 12.682 -12.478 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.357 13.251 -12.848 1.00 0.00 H new ATOM 222 N ASN A 17 9.169 13.441 -10.469 1.00 0.00 N ATOM 223 CA ASN A 17 9.675 13.292 -9.110 1.00 0.00 C ATOM 224 C ASN A 17 10.057 14.646 -8.520 1.00 0.00 C ATOM 225 O ASN A 17 10.094 14.817 -7.301 1.00 0.00 O ATOM 226 CB ASN A 17 10.886 12.357 -9.094 1.00 0.00 C ATOM 227 CG ASN A 17 10.492 10.903 -8.923 1.00 0.00 C ATOM 228 OD1 ASN A 17 9.316 10.584 -8.747 1.00 0.00 O ATOM 229 ND2 ASN A 17 11.476 10.013 -8.975 1.00 0.00 N ATOM 0 H ASN A 17 9.876 13.704 -11.156 1.00 0.00 H new ATOM 0 HA ASN A 17 8.882 12.860 -8.499 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.443 12.473 -10.024 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.555 12.647 -8.284 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.271 9.020 -8.867 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.437 10.323 -9.123 1.00 0.00 H new ATOM 236 N LEU A 18 10.340 15.607 -9.393 1.00 0.00 N ATOM 237 CA LEU A 18 10.718 16.948 -8.959 1.00 0.00 C ATOM 238 C LEU A 18 9.604 17.589 -8.139 1.00 0.00 C ATOM 239 O LEU A 18 8.542 16.998 -7.944 1.00 0.00 O ATOM 240 CB LEU A 18 11.045 17.823 -10.170 1.00 0.00 C ATOM 241 CG LEU A 18 12.503 17.812 -10.633 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.658 18.592 -11.929 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.410 18.383 -9.552 1.00 0.00 C ATOM 0 H LEU A 18 10.315 15.483 -10.405 1.00 0.00 H new ATOM 0 HA LEU A 18 11.604 16.864 -8.330 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.418 17.505 -11.003 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.767 18.851 -9.936 1.00 0.00 H new ATOM 0 HG LEU A 18 12.798 16.779 -10.818 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.702 18.573 -12.243 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.038 18.139 -12.703 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.345 19.624 -11.772 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.443 18.367 -9.898 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.115 19.410 -9.335 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.322 17.781 -8.648 1.00 0.00 H new ATOM 255 N THR A 19 9.852 18.806 -7.663 1.00 0.00 N ATOM 256 CA THR A 19 8.870 19.529 -6.865 1.00 0.00 C ATOM 257 C THR A 19 8.227 20.652 -7.671 1.00 0.00 C ATOM 258 O THR A 19 7.680 21.600 -7.107 1.00 0.00 O ATOM 259 CB THR A 19 9.506 20.123 -5.594 1.00 0.00 C ATOM 260 OG1 THR A 19 8.495 20.719 -4.773 1.00 0.00 O ATOM 261 CG2 THR A 19 10.556 21.164 -5.951 1.00 0.00 C ATOM 0 H THR A 19 10.725 19.311 -7.817 1.00 0.00 H new ATOM 0 HA THR A 19 8.105 18.809 -6.576 1.00 0.00 H new ATOM 0 HB THR A 19 9.990 19.316 -5.044 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.857 21.202 -5.339 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.991 21.570 -5.038 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.339 20.700 -6.551 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.091 21.969 -6.520 1.00 0.00 H new ATOM 269 N LYS A 20 8.295 20.539 -8.993 1.00 0.00 N ATOM 270 CA LYS A 20 7.717 21.544 -9.878 1.00 0.00 C ATOM 271 C LYS A 20 6.303 21.155 -10.293 1.00 0.00 C ATOM 272 O LYS A 20 5.951 19.975 -10.305 1.00 0.00 O ATOM 273 CB LYS A 20 8.594 21.725 -11.119 1.00 0.00 C ATOM 274 CG LYS A 20 8.105 22.816 -12.055 1.00 0.00 C ATOM 275 CD LYS A 20 9.207 23.282 -12.992 1.00 0.00 C ATOM 276 CE LYS A 20 8.679 24.257 -14.033 1.00 0.00 C ATOM 277 NZ LYS A 20 9.694 25.284 -14.397 1.00 0.00 N ATOM 0 H LYS A 20 8.745 19.761 -9.476 1.00 0.00 H new ATOM 0 HA LYS A 20 7.669 22.487 -9.334 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.611 21.957 -10.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.637 20.782 -11.664 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.262 22.445 -12.639 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.741 23.661 -11.471 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.999 23.758 -12.415 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.650 22.420 -13.491 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.381 23.708 -14.926 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.786 24.750 -13.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.295 25.929 -15.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.960 25.825 -13.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.537 24.816 -14.787 1.00 0.00 H new ATOM 291 N CYS A 21 5.495 22.153 -10.636 1.00 0.00 N ATOM 292 CA CYS A 21 4.119 21.916 -11.054 1.00 0.00 C ATOM 293 C CYS A 21 3.834 22.588 -12.394 1.00 0.00 C ATOM 294 O CYS A 21 4.037 23.792 -12.553 1.00 0.00 O ATOM 295 CB CYS A 21 3.145 22.434 -9.993 1.00 0.00 C ATOM 296 SG CYS A 21 2.707 21.204 -8.723 1.00 0.00 S ATOM 0 H CYS A 21 5.771 23.135 -10.632 1.00 0.00 H new ATOM 0 HA CYS A 21 3.981 20.841 -11.170 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.585 23.304 -9.505 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.233 22.772 -10.486 1.00 0.00 H new ATOM 0 HG CYS A 21 1.882 21.735 -7.870 1.00 0.00 H new ATOM 301 N LEU A 22 3.361 21.802 -13.355 1.00 0.00 N ATOM 302 CA LEU A 22 3.047 22.320 -14.682 1.00 0.00 C ATOM 303 C LEU A 22 1.551 22.585 -14.823 1.00 0.00 C ATOM 304 O LEU A 22 0.726 22.027 -14.100 1.00 0.00 O ATOM 305 CB LEU A 22 3.505 21.334 -15.758 1.00 0.00 C ATOM 306 CG LEU A 22 4.976 21.422 -16.166 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.521 20.041 -16.497 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.145 22.362 -17.350 1.00 0.00 C ATOM 0 H LEU A 22 3.187 20.804 -13.240 1.00 0.00 H new ATOM 0 HA LEU A 22 3.579 23.263 -14.812 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.307 20.322 -15.404 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.892 21.486 -16.647 1.00 0.00 H new ATOM 0 HG LEU A 22 5.544 21.822 -15.326 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.569 20.123 -16.785 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.435 19.396 -15.622 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.950 19.613 -17.321 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.198 22.413 -17.627 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.565 21.991 -18.195 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.793 23.357 -17.078 1.00 0.00 H new ATOM 320 N PRO A 23 1.192 23.457 -15.777 1.00 0.00 N ATOM 321 CA PRO A 23 -0.206 23.814 -16.037 1.00 0.00 C ATOM 322 C PRO A 23 -0.993 22.663 -16.655 1.00 0.00 C ATOM 323 O PRO A 23 -0.421 21.640 -17.033 1.00 0.00 O ATOM 324 CB PRO A 23 -0.096 24.978 -17.025 1.00 0.00 C ATOM 325 CG PRO A 23 1.215 24.777 -17.704 1.00 0.00 C ATOM 326 CD PRO A 23 2.123 24.160 -16.676 1.00 0.00 C ATOM 0 HA PRO A 23 -0.741 24.064 -15.120 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.918 24.969 -17.741 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.132 25.938 -16.511 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.109 24.126 -18.572 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.618 25.724 -18.063 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.838 23.474 -17.131 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.701 24.916 -16.145 1.00 0.00 H new ATOM 334 N ARG A 24 -2.306 22.836 -16.753 1.00 0.00 N ATOM 335 CA ARG A 24 -3.172 21.811 -17.325 1.00 0.00 C ATOM 336 C ARG A 24 -3.028 21.763 -18.843 1.00 0.00 C ATOM 337 O ARG A 24 -3.227 20.718 -19.462 1.00 0.00 O ATOM 338 CB ARG A 24 -4.630 22.077 -16.948 1.00 0.00 C ATOM 339 CG ARG A 24 -5.241 23.264 -17.675 1.00 0.00 C ATOM 340 CD ARG A 24 -6.110 22.816 -18.840 1.00 0.00 C ATOM 341 NE ARG A 24 -7.407 22.315 -18.394 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.387 21.971 -19.223 1.00 0.00 C ATOM 343 NH1 ARG A 24 -8.217 22.072 -20.534 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.539 21.523 -18.740 1.00 0.00 N ATOM 0 H ARG A 24 -2.795 23.676 -16.444 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.869 20.846 -16.918 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.220 21.187 -17.164 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.693 22.248 -15.873 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.839 23.851 -16.978 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.448 23.916 -18.041 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.260 23.652 -19.523 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.593 22.036 -19.399 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.570 22.224 -17.391 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.332 22.414 -20.909 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.971 21.807 -21.168 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.673 21.443 -17.732 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.291 21.259 -19.377 1.00 0.00 H new ATOM 358 N ALA A 25 -2.682 22.901 -19.436 1.00 0.00 N ATOM 359 CA ALA A 25 -2.510 22.987 -20.881 1.00 0.00 C ATOM 360 C ALA A 25 -1.303 22.178 -21.340 1.00 0.00 C ATOM 361 O ALA A 25 -1.132 21.919 -22.532 1.00 0.00 O ATOM 362 CB ALA A 25 -2.368 24.440 -21.309 1.00 0.00 C ATOM 0 H ALA A 25 -2.515 23.776 -18.938 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.397 22.565 -21.353 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.240 24.490 -22.390 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.263 24.993 -21.023 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.499 24.880 -20.820 1.00 0.00 H new ATOM 368 N PHE A 26 -0.466 21.780 -20.387 1.00 0.00 N ATOM 369 CA PHE A 26 0.728 21.001 -20.694 1.00 0.00 C ATOM 370 C PHE A 26 0.377 19.777 -21.535 1.00 0.00 C ATOM 371 O PHE A 26 1.208 19.267 -22.287 1.00 0.00 O ATOM 372 CB PHE A 26 1.424 20.564 -19.404 1.00 0.00 C ATOM 373 CG PHE A 26 0.933 19.247 -18.874 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.369 19.108 -18.424 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.775 18.147 -18.828 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.823 17.897 -17.935 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.327 16.933 -18.342 1.00 0.00 C ATOM 378 CZ PHE A 26 0.026 16.808 -17.896 1.00 0.00 C ATOM 0 H PHE A 26 -0.593 21.984 -19.396 1.00 0.00 H new ATOM 0 HA PHE A 26 1.406 21.633 -21.268 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.497 20.497 -19.584 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.276 21.331 -18.643 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.038 19.955 -18.455 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.793 18.239 -19.176 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.840 17.803 -17.584 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.993 16.084 -18.311 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.327 15.860 -17.517 1.00 0.00 H new ATOM 388 N HIS A 27 -0.861 19.310 -21.402 1.00 0.00 N ATOM 389 CA HIS A 27 -1.323 18.146 -22.150 1.00 0.00 C ATOM 390 C HIS A 27 -1.148 18.359 -23.650 1.00 0.00 C ATOM 391 O HIS A 27 -1.953 19.036 -24.290 1.00 0.00 O ATOM 392 CB HIS A 27 -2.791 17.859 -21.831 1.00 0.00 C ATOM 393 CG HIS A 27 -3.420 16.861 -22.754 1.00 0.00 C ATOM 394 ND1 HIS A 27 -3.364 15.500 -22.541 1.00 0.00 N ATOM 395 CD2 HIS A 27 -4.122 17.033 -23.898 1.00 0.00 C ATOM 396 CE1 HIS A 27 -4.004 14.877 -23.515 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.474 15.785 -24.351 1.00 0.00 N ATOM 0 H HIS A 27 -1.561 19.720 -20.784 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.719 17.289 -21.850 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.867 17.493 -20.807 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.354 18.791 -21.879 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.361 17.976 -24.367 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.122 13.808 -23.611 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.011 15.591 -25.196 1.00 0.00 H new ATOM 405 N CYS A 28 -0.090 17.777 -24.206 1.00 0.00 N ATOM 406 CA CYS A 28 0.192 17.904 -25.631 1.00 0.00 C ATOM 407 C CYS A 28 0.184 19.369 -26.059 1.00 0.00 C ATOM 408 O CYS A 28 -0.845 19.898 -26.477 1.00 0.00 O ATOM 409 CB CYS A 28 -0.834 17.117 -26.447 1.00 0.00 C ATOM 410 SG CYS A 28 -0.485 15.333 -26.560 1.00 0.00 S ATOM 0 H CYS A 28 0.586 17.213 -23.691 1.00 0.00 H new ATOM 0 HA CYS A 28 1.185 17.495 -25.817 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.819 17.256 -26.002 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.877 17.532 -27.454 1.00 0.00 H new ATOM 415 N ASP A 29 1.339 20.017 -25.951 1.00 0.00 N ATOM 416 CA ASP A 29 1.466 21.420 -26.328 1.00 0.00 C ATOM 417 C ASP A 29 2.331 21.571 -27.576 1.00 0.00 C ATOM 418 O ASP A 29 2.102 22.456 -28.398 1.00 0.00 O ATOM 419 CB ASP A 29 2.066 22.227 -25.176 1.00 0.00 C ATOM 420 CG ASP A 29 3.444 21.736 -24.780 1.00 0.00 C ATOM 421 OD1 ASP A 29 3.551 20.586 -24.305 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.417 22.501 -24.947 1.00 0.00 O ATOM 0 H ASP A 29 2.200 19.593 -25.606 1.00 0.00 H new ATOM 0 HA ASP A 29 0.470 21.803 -26.550 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.127 23.276 -25.465 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.402 22.172 -24.313 1.00 0.00 H new ATOM 427 N GLY A 30 3.327 20.700 -27.708 1.00 0.00 N ATOM 428 CA GLY A 30 4.212 20.755 -28.857 1.00 0.00 C ATOM 429 C GLY A 30 5.629 20.335 -28.518 1.00 0.00 C ATOM 430 O GLY A 30 6.268 19.609 -29.280 1.00 0.00 O ATOM 0 H GLY A 30 3.537 19.958 -27.040 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.823 20.108 -29.643 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.222 21.769 -29.255 1.00 0.00 H new ATOM 434 N LYS A 31 6.122 20.794 -27.373 1.00 0.00 N ATOM 435 CA LYS A 31 7.473 20.464 -26.934 1.00 0.00 C ATOM 436 C LYS A 31 7.512 20.229 -25.428 1.00 0.00 C ATOM 437 O LYS A 31 6.481 20.263 -24.757 1.00 0.00 O ATOM 438 CB LYS A 31 8.443 21.585 -27.312 1.00 0.00 C ATOM 439 CG LYS A 31 8.256 22.099 -28.729 1.00 0.00 C ATOM 440 CD LYS A 31 9.583 22.482 -29.363 1.00 0.00 C ATOM 441 CE LYS A 31 10.405 21.253 -29.720 1.00 0.00 C ATOM 442 NZ LYS A 31 10.112 20.771 -31.098 1.00 0.00 N ATOM 0 H LYS A 31 5.606 21.396 -26.732 1.00 0.00 H new ATOM 0 HA LYS A 31 7.777 19.545 -27.436 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.318 22.413 -26.615 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.465 21.224 -27.197 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.770 21.333 -29.334 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.593 22.964 -28.719 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.401 23.073 -30.261 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.148 23.112 -28.676 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.466 21.489 -29.636 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.197 20.457 -29.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.692 19.932 -31.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.105 20.522 -31.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.334 21.521 -31.783 1.00 0.00 H new ATOM 456 N ASP A 32 8.709 19.992 -24.902 1.00 0.00 N ATOM 457 CA ASP A 32 8.884 19.754 -23.474 1.00 0.00 C ATOM 458 C ASP A 32 8.395 20.949 -22.660 1.00 0.00 C ATOM 459 O ASP A 32 8.584 22.100 -23.054 1.00 0.00 O ATOM 460 CB ASP A 32 10.354 19.473 -23.158 1.00 0.00 C ATOM 461 CG ASP A 32 10.882 18.259 -23.896 1.00 0.00 C ATOM 462 OD1 ASP A 32 10.837 18.258 -25.144 1.00 0.00 O ATOM 463 OD2 ASP A 32 11.341 17.310 -23.226 1.00 0.00 O ATOM 0 H ASP A 32 9.573 19.960 -25.444 1.00 0.00 H new ATOM 0 HA ASP A 32 8.289 18.883 -23.200 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.953 20.345 -23.423 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.469 19.321 -22.085 1.00 0.00 H new ATOM 468 N ASP A 33 7.766 20.667 -21.525 1.00 0.00 N ATOM 469 CA ASP A 33 7.250 21.718 -20.656 1.00 0.00 C ATOM 470 C ASP A 33 8.038 21.780 -19.351 1.00 0.00 C ATOM 471 O ASP A 33 8.197 22.848 -18.759 1.00 0.00 O ATOM 472 CB ASP A 33 5.768 21.483 -20.360 1.00 0.00 C ATOM 473 CG ASP A 33 4.984 21.099 -21.599 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.334 21.582 -22.697 1.00 0.00 O ATOM 475 OD2 ASP A 33 4.022 20.313 -21.472 1.00 0.00 O ATOM 0 H ASP A 33 7.601 19.720 -21.185 1.00 0.00 H new ATOM 0 HA ASP A 33 7.363 22.671 -21.173 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.670 20.695 -19.613 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.339 22.387 -19.928 1.00 0.00 H new ATOM 480 N CYS A 34 8.529 20.628 -18.907 1.00 0.00 N ATOM 481 CA CYS A 34 9.300 20.550 -17.672 1.00 0.00 C ATOM 482 C CYS A 34 10.782 20.795 -17.939 1.00 0.00 C ATOM 483 O CYS A 34 11.351 21.785 -17.479 1.00 0.00 O ATOM 484 CB CYS A 34 9.109 19.182 -17.013 1.00 0.00 C ATOM 485 SG CYS A 34 9.517 19.148 -15.238 1.00 0.00 S ATOM 0 H CYS A 34 8.407 19.735 -19.384 1.00 0.00 H new ATOM 0 HA CYS A 34 8.937 21.326 -16.997 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.073 18.870 -17.143 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.729 18.451 -17.532 1.00 0.00 H new ATOM 490 N GLY A 35 11.402 19.887 -18.686 1.00 0.00 N ATOM 491 CA GLY A 35 12.812 20.023 -19.002 1.00 0.00 C ATOM 492 C GLY A 35 13.619 18.808 -18.587 1.00 0.00 C ATOM 493 O GLY A 35 14.739 18.610 -19.055 1.00 0.00 O ATOM 0 H GLY A 35 10.953 19.059 -19.078 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.927 20.183 -20.074 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.209 20.907 -18.503 1.00 0.00 H new ATOM 497 N ASN A 36 13.048 17.995 -17.704 1.00 0.00 N ATOM 498 CA ASN A 36 13.723 16.794 -17.224 1.00 0.00 C ATOM 499 C ASN A 36 13.338 15.581 -18.065 1.00 0.00 C ATOM 500 O ASN A 36 14.115 14.637 -18.205 1.00 0.00 O ATOM 501 CB ASN A 36 13.377 16.542 -15.755 1.00 0.00 C ATOM 502 CG ASN A 36 11.904 16.246 -15.551 1.00 0.00 C ATOM 503 OD1 ASN A 36 11.058 16.685 -16.330 1.00 0.00 O ATOM 504 ND2 ASN A 36 11.592 15.497 -14.500 1.00 0.00 N ATOM 0 H ASN A 36 12.121 18.146 -17.307 1.00 0.00 H new ATOM 0 HA ASN A 36 14.798 16.950 -17.315 1.00 0.00 H new ATOM 0 HB2 ASN A 36 13.968 15.705 -15.384 1.00 0.00 H new ATOM 0 HB3 ASN A 36 13.655 17.415 -15.164 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.617 15.264 -14.311 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.327 15.155 -13.881 1.00 0.00 H new ATOM 511 N GLY A 37 12.131 15.613 -18.623 1.00 0.00 N ATOM 512 CA GLY A 37 11.663 14.511 -19.443 1.00 0.00 C ATOM 513 C GLY A 37 10.587 13.693 -18.756 1.00 0.00 C ATOM 514 O GLY A 37 10.617 12.463 -18.789 1.00 0.00 O ATOM 0 H GLY A 37 11.469 16.383 -18.522 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.273 14.902 -20.383 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.504 13.864 -19.691 1.00 0.00 H new ATOM 518 N ALA A 38 9.635 14.378 -18.131 1.00 0.00 N ATOM 519 CA ALA A 38 8.545 13.707 -17.434 1.00 0.00 C ATOM 520 C ALA A 38 7.193 14.109 -18.014 1.00 0.00 C ATOM 521 O ALA A 38 6.373 13.255 -18.352 1.00 0.00 O ATOM 522 CB ALA A 38 8.598 14.021 -15.946 1.00 0.00 C ATOM 0 H ALA A 38 9.597 15.397 -18.093 1.00 0.00 H new ATOM 0 HA ALA A 38 8.665 12.632 -17.572 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.778 13.513 -15.438 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.548 13.678 -15.535 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.506 15.097 -15.798 1.00 0.00 H new ATOM 528 N ASP A 39 6.966 15.413 -18.125 1.00 0.00 N ATOM 529 CA ASP A 39 5.713 15.929 -18.664 1.00 0.00 C ATOM 530 C ASP A 39 5.512 15.470 -20.105 1.00 0.00 C ATOM 531 O ASP A 39 4.381 15.316 -20.564 1.00 0.00 O ATOM 532 CB ASP A 39 5.693 17.456 -18.595 1.00 0.00 C ATOM 533 CG ASP A 39 6.506 18.097 -19.703 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.751 18.088 -19.607 1.00 0.00 O ATOM 535 OD2 ASP A 39 5.897 18.605 -20.667 1.00 0.00 O ATOM 0 H ASP A 39 7.634 16.133 -17.849 1.00 0.00 H new ATOM 0 HA ASP A 39 4.897 15.536 -18.058 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.662 17.806 -18.656 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.083 17.778 -17.629 1.00 0.00 H new ATOM 540 N GLU A 40 6.617 15.253 -20.811 1.00 0.00 N ATOM 541 CA GLU A 40 6.561 14.814 -22.201 1.00 0.00 C ATOM 542 C GLU A 40 5.666 13.586 -22.347 1.00 0.00 C ATOM 543 O GLU A 40 4.962 13.435 -23.344 1.00 0.00 O ATOM 544 CB GLU A 40 7.966 14.499 -22.716 1.00 0.00 C ATOM 545 CG GLU A 40 8.794 15.736 -23.022 1.00 0.00 C ATOM 546 CD GLU A 40 8.344 16.441 -24.287 1.00 0.00 C ATOM 547 OE1 GLU A 40 7.281 17.096 -24.255 1.00 0.00 O ATOM 548 OE2 GLU A 40 9.055 16.337 -25.308 1.00 0.00 O ATOM 0 H GLU A 40 7.561 15.374 -20.444 1.00 0.00 H new ATOM 0 HA GLU A 40 6.138 15.624 -22.795 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.489 13.896 -21.974 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.886 13.893 -23.619 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.730 16.428 -22.182 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.842 15.452 -23.122 1.00 0.00 H new ATOM 555 N GLU A 41 5.701 12.713 -21.345 1.00 0.00 N ATOM 556 CA GLU A 41 4.895 11.498 -21.364 1.00 0.00 C ATOM 557 C GLU A 41 3.414 11.826 -21.199 1.00 0.00 C ATOM 558 O GLU A 41 3.018 12.990 -21.228 1.00 0.00 O ATOM 559 CB GLU A 41 5.344 10.545 -20.254 1.00 0.00 C ATOM 560 CG GLU A 41 6.843 10.301 -20.231 1.00 0.00 C ATOM 561 CD GLU A 41 7.323 9.500 -21.425 1.00 0.00 C ATOM 562 OE1 GLU A 41 6.639 8.524 -21.798 1.00 0.00 O ATOM 563 OE2 GLU A 41 8.382 9.849 -21.988 1.00 0.00 O ATOM 0 H GLU A 41 6.278 12.824 -20.511 1.00 0.00 H new ATOM 0 HA GLU A 41 5.037 11.013 -22.330 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.036 10.952 -19.291 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.831 9.591 -20.376 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.363 11.259 -20.208 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.107 9.773 -19.315 1.00 0.00 H new ATOM 570 N ASN A 42 2.600 10.789 -21.028 1.00 0.00 N ATOM 571 CA ASN A 42 1.162 10.965 -20.860 1.00 0.00 C ATOM 572 C ASN A 42 0.539 11.574 -22.113 1.00 0.00 C ATOM 573 O ASN A 42 -0.564 12.120 -22.069 1.00 0.00 O ATOM 574 CB ASN A 42 0.874 11.856 -19.650 1.00 0.00 C ATOM 575 CG ASN A 42 1.843 11.611 -18.509 1.00 0.00 C ATOM 576 OD1 ASN A 42 2.641 12.481 -18.160 1.00 0.00 O ATOM 577 ND2 ASN A 42 1.776 10.422 -17.921 1.00 0.00 N ATOM 0 H ASN A 42 2.912 9.818 -21.002 1.00 0.00 H new ATOM 0 HA ASN A 42 0.718 9.984 -20.694 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.928 12.902 -19.951 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.144 11.676 -19.304 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.402 10.200 -17.147 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.099 9.731 -18.244 1.00 0.00 H new ATOM 584 N CYS A 43 1.253 11.477 -23.229 1.00 0.00 N ATOM 585 CA CYS A 43 0.772 12.017 -24.495 1.00 0.00 C ATOM 586 C CYS A 43 1.389 11.271 -25.675 1.00 0.00 C ATOM 587 O CYS A 43 1.486 11.805 -26.779 1.00 0.00 O ATOM 588 CB CYS A 43 1.097 13.508 -24.594 1.00 0.00 C ATOM 589 SG CYS A 43 -0.369 14.583 -24.715 1.00 0.00 S ATOM 0 H CYS A 43 2.168 11.029 -23.283 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.309 11.885 -24.530 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.678 13.801 -23.719 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.729 13.674 -25.467 1.00 0.00 H new ATOM 594 N GLY A 44 1.806 10.032 -25.432 1.00 0.00 N ATOM 595 CA GLY A 44 2.409 9.233 -26.483 1.00 0.00 C ATOM 596 C GLY A 44 3.908 9.086 -26.312 1.00 0.00 C ATOM 597 O GLY A 44 4.398 7.959 -26.267 1.00 0.00 O ATOM 0 H GLY A 44 1.737 9.568 -24.527 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.949 8.245 -26.493 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.200 9.692 -27.449 1.00 0.00 H new