USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 301 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 LYS NZ :NH3+ 153:sc= -0.271 (180deg=-0.0482) USER MOD Set 1.2: A 40 HIS : no HE2:sc= -1.92! C(o=-2.2!,f=-5.8!) USER MOD Single : A 14 ASN :FLIP amide:sc= -5.05! C(o=-6.3!,f=-5!) USER MOD Single : A 15 ASN : amide:sc= -2.61! C(o=-2.6!,f=-13!) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0338) USER MOD Single : A 19 LYS NZ :NH3+ -146:sc= -0.317 (180deg=-1.46!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.317 F(o=-3.1!,f=-0.32) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -131:sc= 0.367 (180deg=-0.827) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.457 F(o=-4.8!,f=-0.46) USER MOD Single : A 45 LYS NZ :NH3+ 168:sc= -0.0759 (180deg=-0.337) USER MOD Single : A 46 ASN : amide:sc= 0.81 K(o=0.81,f=-0.24) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -15.466 9.786 5.935 1.00 0.00 N ATOM 156 CA GLU A 13 -16.314 9.979 4.710 1.00 0.00 C ATOM 157 C GLU A 13 -17.771 9.733 5.118 1.00 0.00 C ATOM 158 O GLU A 13 -18.688 10.193 4.472 1.00 0.00 O ATOM 159 CB GLU A 13 -15.961 8.954 3.616 1.00 0.00 C ATOM 160 CG GLU A 13 -16.597 9.361 2.240 1.00 0.00 C ATOM 161 CD GLU A 13 -18.082 8.924 2.083 1.00 0.00 C ATOM 162 OE1 GLU A 13 -18.436 7.894 2.641 1.00 0.00 O ATOM 163 OE2 GLU A 13 -18.771 9.662 1.397 1.00 0.00 O ATOM 0 HA GLU A 13 -16.149 10.983 4.319 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -14.878 8.884 3.514 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -16.318 7.967 3.908 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -16.532 10.443 2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -16.011 8.920 1.434 1.00 0.00 H new ATOM 170 N ASN A 14 -17.929 8.992 6.183 1.00 0.00 N ATOM 171 CA ASN A 14 -19.279 8.647 6.717 1.00 0.00 C ATOM 172 C ASN A 14 -19.679 9.702 7.746 1.00 0.00 C ATOM 173 O ASN A 14 -20.846 9.961 7.977 1.00 0.00 O ATOM 174 CB ASN A 14 -19.164 7.229 7.306 1.00 0.00 C ATOM 175 CG ASN A 14 -18.971 6.226 6.144 1.00 0.00 C ATOM 176 OD1 ASN A 14 -18.361 6.601 5.055 1.00 0.00 O flip ATOM 177 ND2 ASN A 14 -19.376 5.085 6.203 1.00 0.00 N flip ATOM 0 H ASN A 14 -17.155 8.601 6.720 1.00 0.00 H new ATOM 0 HA ASN A 14 -20.060 8.646 5.957 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -18.323 7.174 7.997 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -20.061 6.982 7.874 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -19.858 4.758 7.040 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -19.235 4.452 5.415 1.00 0.00 H new ATOM 184 N ASN A 15 -18.668 10.274 8.336 1.00 0.00 N ATOM 185 CA ASN A 15 -18.823 11.342 9.366 1.00 0.00 C ATOM 186 C ASN A 15 -19.770 12.386 8.772 1.00 0.00 C ATOM 187 O ASN A 15 -20.786 12.682 9.359 1.00 0.00 O ATOM 188 CB ASN A 15 -17.424 11.975 9.673 1.00 0.00 C ATOM 189 CG ASN A 15 -16.689 12.287 8.364 1.00 0.00 C ATOM 190 OD1 ASN A 15 -17.069 11.801 7.325 1.00 0.00 O ATOM 191 ND2 ASN A 15 -15.650 13.063 8.311 1.00 0.00 N ATOM 0 H ASN A 15 -17.697 10.034 8.137 1.00 0.00 H new ATOM 0 HA ASN A 15 -19.223 10.949 10.301 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -17.549 12.888 10.256 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -16.831 11.289 10.278 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.191 13.240 7.418 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -15.293 13.496 9.163 1.00 0.00 H new ATOM 198 N CYS A 16 -19.454 12.906 7.617 1.00 0.00 N ATOM 199 CA CYS A 16 -20.350 13.924 7.025 1.00 0.00 C ATOM 200 C CYS A 16 -21.560 13.302 6.314 1.00 0.00 C ATOM 201 O CYS A 16 -22.326 14.016 5.703 1.00 0.00 O ATOM 202 CB CYS A 16 -19.526 14.763 6.051 1.00 0.00 C ATOM 203 SG CYS A 16 -17.750 14.943 6.368 1.00 0.00 S ATOM 0 H CYS A 16 -18.626 12.671 7.069 1.00 0.00 H new ATOM 0 HA CYS A 16 -20.757 14.544 7.824 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.645 14.332 5.057 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -19.962 15.762 6.020 1.00 0.00 H new ATOM 208 N ARG A 17 -21.724 12.010 6.419 1.00 0.00 N ATOM 209 CA ARG A 17 -22.884 11.336 5.746 1.00 0.00 C ATOM 210 C ARG A 17 -23.949 11.209 6.820 1.00 0.00 C ATOM 211 O ARG A 17 -25.020 11.777 6.690 1.00 0.00 O ATOM 212 CB ARG A 17 -22.434 9.952 5.230 1.00 0.00 C ATOM 213 CG ARG A 17 -23.483 9.423 4.234 1.00 0.00 C ATOM 214 CD ARG A 17 -23.020 8.075 3.655 1.00 0.00 C ATOM 215 NE ARG A 17 -23.249 7.011 4.681 1.00 0.00 N ATOM 216 CZ ARG A 17 -22.257 6.265 5.081 1.00 0.00 C ATOM 217 NH1 ARG A 17 -21.653 5.485 4.233 1.00 0.00 N ATOM 218 NH2 ARG A 17 -21.885 6.310 6.324 1.00 0.00 N ATOM 0 H ARG A 17 -21.107 11.388 6.941 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.263 11.891 4.888 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -21.460 10.029 4.746 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.322 9.258 6.063 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -24.444 9.303 4.734 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -23.630 10.144 3.429 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -23.571 7.846 2.743 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -21.965 8.121 3.387 1.00 0.00 H new ATOM 0 HE ARG A 17 -24.182 6.869 5.068 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -21.956 5.459 3.259 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -20.877 4.900 4.542 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -22.368 6.925 6.979 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -21.110 5.730 6.646 1.00 0.00 H new ATOM 232 N LYS A 18 -23.620 10.477 7.854 1.00 0.00 N ATOM 233 CA LYS A 18 -24.594 10.300 8.972 1.00 0.00 C ATOM 234 C LYS A 18 -24.913 11.741 9.390 1.00 0.00 C ATOM 235 O LYS A 18 -26.055 12.100 9.605 1.00 0.00 O ATOM 236 CB LYS A 18 -23.920 9.510 10.121 1.00 0.00 C ATOM 237 CG LYS A 18 -24.423 8.044 10.116 1.00 0.00 C ATOM 238 CD LYS A 18 -23.935 7.310 8.842 1.00 0.00 C ATOM 239 CE LYS A 18 -24.208 5.798 8.970 1.00 0.00 C ATOM 240 NZ LYS A 18 -25.675 5.524 9.011 1.00 0.00 N ATOM 0 H LYS A 18 -22.727 9.998 7.972 1.00 0.00 H new ATOM 0 HA LYS A 18 -25.490 9.742 8.701 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -22.837 9.533 10.004 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.147 9.979 11.079 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -24.060 7.525 11.004 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -25.512 8.026 10.159 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -24.445 7.707 7.965 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -22.869 7.485 8.697 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -23.759 5.271 8.129 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -23.737 5.414 9.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -25.836 4.497 9.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -26.082 5.939 9.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -26.130 5.945 8.176 1.00 0.00 H new ATOM 254 N LYS A 19 -23.875 12.534 9.483 1.00 0.00 N ATOM 255 CA LYS A 19 -24.054 13.956 9.871 1.00 0.00 C ATOM 256 C LYS A 19 -24.975 14.652 8.870 1.00 0.00 C ATOM 257 O LYS A 19 -25.918 15.281 9.299 1.00 0.00 O ATOM 258 CB LYS A 19 -22.695 14.636 9.887 1.00 0.00 C ATOM 259 CG LYS A 19 -22.779 16.100 10.316 1.00 0.00 C ATOM 260 CD LYS A 19 -23.555 16.222 11.653 1.00 0.00 C ATOM 261 CE LYS A 19 -23.074 17.452 12.407 1.00 0.00 C ATOM 262 NZ LYS A 19 -21.623 17.315 12.704 1.00 0.00 N ATOM 0 H LYS A 19 -22.911 12.252 9.305 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.505 14.016 10.862 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -22.032 14.099 10.565 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -22.251 14.577 8.893 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -21.776 16.511 10.430 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -23.277 16.685 9.543 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -24.625 16.296 11.459 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -23.402 15.328 12.258 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -23.252 18.348 11.813 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -23.637 17.567 13.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.412 17.762 13.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -21.371 16.307 12.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -21.070 17.780 11.956 1.00 0.00 H new ATOM 276 N TYR A 20 -24.718 14.553 7.589 1.00 0.00 N ATOM 277 CA TYR A 20 -25.611 15.227 6.591 1.00 0.00 C ATOM 278 C TYR A 20 -27.067 14.930 6.943 1.00 0.00 C ATOM 279 O TYR A 20 -27.919 15.796 6.976 1.00 0.00 O ATOM 280 CB TYR A 20 -25.216 14.690 5.165 1.00 0.00 C ATOM 281 CG TYR A 20 -26.418 14.407 4.244 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.209 15.418 3.746 1.00 0.00 C ATOM 283 CD2 TYR A 20 -26.718 13.106 3.895 1.00 0.00 C ATOM 284 CE1 TYR A 20 -28.274 15.139 2.918 1.00 0.00 C ATOM 285 CE2 TYR A 20 -27.784 12.826 3.066 1.00 0.00 C ATOM 286 CZ TYR A 20 -28.569 13.841 2.572 1.00 0.00 C ATOM 287 OH TYR A 20 -29.637 13.557 1.748 1.00 0.00 O ATOM 0 H TYR A 20 -23.933 14.038 7.191 1.00 0.00 H new ATOM 0 HA TYR A 20 -25.493 16.311 6.602 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.565 15.419 4.682 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -24.637 13.774 5.281 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -26.992 16.443 4.008 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.111 12.298 4.275 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -28.882 15.946 2.537 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.004 11.802 2.803 1.00 0.00 H new ATOM 0 HH TYR A 20 -29.695 12.589 1.609 1.00 0.00 H new ATOM 297 N ASP A 21 -27.295 13.681 7.210 1.00 0.00 N ATOM 298 CA ASP A 21 -28.670 13.255 7.566 1.00 0.00 C ATOM 299 C ASP A 21 -29.115 13.914 8.878 1.00 0.00 C ATOM 300 O ASP A 21 -30.090 14.641 8.910 1.00 0.00 O ATOM 301 CB ASP A 21 -28.659 11.727 7.676 1.00 0.00 C ATOM 302 CG ASP A 21 -29.229 11.133 6.381 1.00 0.00 C ATOM 303 OD1 ASP A 21 -30.439 10.970 6.347 1.00 0.00 O ATOM 304 OD2 ASP A 21 -28.414 10.877 5.506 1.00 0.00 O ATOM 0 H ASP A 21 -26.594 12.940 7.198 1.00 0.00 H new ATOM 0 HA ASP A 21 -29.385 13.566 6.804 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -27.643 11.368 7.841 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -29.253 11.406 8.532 1.00 0.00 H new ATOM 309 N LEU A 22 -28.380 13.654 9.929 1.00 0.00 N ATOM 310 CA LEU A 22 -28.732 14.244 11.267 1.00 0.00 C ATOM 311 C LEU A 22 -28.745 15.787 11.280 1.00 0.00 C ATOM 312 O LEU A 22 -29.355 16.397 12.138 1.00 0.00 O ATOM 313 CB LEU A 22 -27.715 13.771 12.327 1.00 0.00 C ATOM 314 CG LEU A 22 -27.656 12.219 12.419 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.223 11.799 12.818 1.00 0.00 C ATOM 316 CD2 LEU A 22 -28.644 11.741 13.506 1.00 0.00 C ATOM 0 H LEU A 22 -27.551 13.060 9.924 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.742 13.900 11.489 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.726 14.158 12.081 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -27.985 14.183 13.299 1.00 0.00 H new ATOM 0 HG LEU A 22 -27.921 11.776 11.459 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -26.168 10.713 12.886 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.518 12.152 12.066 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -25.971 12.236 13.784 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -28.609 10.654 13.577 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -28.367 12.176 14.466 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -29.654 12.055 13.243 1.00 0.00 H new ATOM 328 N CYS A 23 -28.074 16.360 10.320 1.00 0.00 N ATOM 329 CA CYS A 23 -27.982 17.847 10.199 1.00 0.00 C ATOM 330 C CYS A 23 -29.258 18.424 9.576 1.00 0.00 C ATOM 331 O CYS A 23 -29.569 19.596 9.714 1.00 0.00 O ATOM 332 CB CYS A 23 -26.737 18.154 9.339 1.00 0.00 C ATOM 333 SG CYS A 23 -26.598 19.760 8.512 1.00 0.00 S ATOM 0 H CYS A 23 -27.572 15.848 9.595 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.885 18.313 11.179 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -25.862 18.039 9.979 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.673 17.384 8.570 1.00 0.00 H new ATOM 338 N ILE A 24 -29.986 17.565 8.918 1.00 0.00 N ATOM 339 CA ILE A 24 -31.243 18.010 8.267 1.00 0.00 C ATOM 340 C ILE A 24 -32.379 18.074 9.293 1.00 0.00 C ATOM 341 O ILE A 24 -33.354 17.347 9.307 1.00 0.00 O ATOM 342 CB ILE A 24 -31.479 17.006 7.079 1.00 0.00 C ATOM 343 CG1 ILE A 24 -30.717 17.627 5.898 1.00 0.00 C ATOM 344 CG2 ILE A 24 -32.940 16.899 6.616 1.00 0.00 C ATOM 345 CD1 ILE A 24 -30.245 16.559 4.908 1.00 0.00 C ATOM 0 H ILE A 24 -29.763 16.576 8.805 1.00 0.00 H new ATOM 0 HA ILE A 24 -31.193 19.023 7.868 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.167 16.012 7.401 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -31.360 18.341 5.384 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -29.857 18.183 6.271 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.010 16.186 5.795 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.561 16.560 7.445 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.287 17.876 6.279 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -29.710 17.035 4.086 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -29.581 15.860 5.416 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -31.107 16.020 4.516 1.00 0.00 H new ATOM 357 N ARG A 25 -32.212 19.014 10.175 1.00 0.00 N ATOM 358 CA ARG A 25 -33.222 19.230 11.245 1.00 0.00 C ATOM 359 C ARG A 25 -34.156 20.223 10.561 1.00 0.00 C ATOM 360 O ARG A 25 -34.357 21.328 11.030 1.00 0.00 O ATOM 361 CB ARG A 25 -32.573 19.877 12.464 1.00 0.00 C ATOM 362 CG ARG A 25 -31.572 18.938 13.148 1.00 0.00 C ATOM 363 CD ARG A 25 -32.279 17.756 13.825 1.00 0.00 C ATOM 364 NE ARG A 25 -32.079 16.557 12.960 1.00 0.00 N ATOM 365 CZ ARG A 25 -33.071 15.738 12.745 1.00 0.00 C ATOM 366 NH1 ARG A 25 -33.394 14.904 13.691 1.00 0.00 N ATOM 367 NH2 ARG A 25 -33.701 15.778 11.607 1.00 0.00 N ATOM 0 H ARG A 25 -31.413 19.648 10.202 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.703 18.321 11.605 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -32.063 20.792 12.161 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -33.346 20.164 13.177 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -30.861 18.564 12.411 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -30.999 19.494 13.890 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -31.869 17.583 14.820 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -33.341 17.965 13.950 1.00 0.00 H new ATOM 0 HE ARG A 25 -31.168 16.378 12.537 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -32.876 14.904 14.570 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -34.165 14.251 13.554 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -33.418 16.447 10.891 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -34.478 15.141 11.431 1.00 0.00 H new ATOM 381 N CYS A 26 -34.721 19.791 9.455 1.00 0.00 N ATOM 382 CA CYS A 26 -35.644 20.716 8.727 1.00 0.00 C ATOM 383 C CYS A 26 -36.784 21.178 9.624 1.00 0.00 C ATOM 384 O CYS A 26 -37.503 22.109 9.323 1.00 0.00 O ATOM 385 CB CYS A 26 -36.248 20.060 7.550 1.00 0.00 C ATOM 386 SG CYS A 26 -35.068 19.347 6.381 1.00 0.00 S ATOM 0 H CYS A 26 -34.588 18.870 9.038 1.00 0.00 H new ATOM 0 HA CYS A 26 -35.038 21.567 8.415 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.915 19.271 7.896 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.863 20.789 7.023 1.00 0.00 H new ATOM 391 N GLN A 27 -36.904 20.483 10.720 1.00 0.00 N ATOM 392 CA GLN A 27 -37.959 20.797 11.701 1.00 0.00 C ATOM 393 C GLN A 27 -37.317 21.455 12.920 1.00 0.00 C ATOM 394 O GLN A 27 -36.183 21.167 13.255 1.00 0.00 O ATOM 395 CB GLN A 27 -38.679 19.533 12.180 1.00 0.00 C ATOM 396 CG GLN A 27 -37.649 18.403 12.446 1.00 0.00 C ATOM 397 CD GLN A 27 -37.688 17.442 11.257 1.00 0.00 C ATOM 398 OE1 GLN A 27 -37.820 17.935 10.061 1.00 0.00 O flip ATOM 399 NE2 GLN A 27 -37.600 16.241 11.391 1.00 0.00 N flip ATOM 0 H GLN A 27 -36.302 19.700 10.974 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.681 21.455 11.218 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -39.240 19.747 13.090 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -39.401 19.209 11.430 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.649 18.819 12.568 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.890 17.877 13.370 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -37.496 15.838 12.322 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -37.630 15.633 10.573 1.00 0.00 H new ATOM 408 N GLY A 28 -38.067 22.313 13.552 1.00 0.00 N ATOM 409 CA GLY A 28 -37.548 23.017 14.757 1.00 0.00 C ATOM 410 C GLY A 28 -36.343 23.871 14.366 1.00 0.00 C ATOM 411 O GLY A 28 -36.478 25.031 14.028 1.00 0.00 O ATOM 0 H GLY A 28 -39.020 22.558 13.285 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -38.328 23.644 15.189 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -37.262 22.293 15.520 1.00 0.00 H new ATOM 415 N LYS A 29 -35.202 23.242 14.428 1.00 0.00 N ATOM 416 CA LYS A 29 -33.908 23.904 14.083 1.00 0.00 C ATOM 417 C LYS A 29 -34.041 24.663 12.764 1.00 0.00 C ATOM 418 O LYS A 29 -33.688 25.823 12.687 1.00 0.00 O ATOM 419 CB LYS A 29 -32.832 22.830 13.969 1.00 0.00 C ATOM 420 CG LYS A 29 -31.456 23.458 13.648 1.00 0.00 C ATOM 421 CD LYS A 29 -30.313 22.652 14.310 1.00 0.00 C ATOM 422 CE LYS A 29 -29.516 23.573 15.249 1.00 0.00 C ATOM 423 NZ LYS A 29 -28.122 23.072 15.393 1.00 0.00 N ATOM 0 H LYS A 29 -35.109 22.267 14.712 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.636 24.619 14.860 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -32.772 22.270 14.902 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -33.103 22.120 13.188 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -31.308 23.487 12.568 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -31.431 24.489 14.001 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -30.723 21.811 14.869 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -29.656 22.237 13.546 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -29.507 24.589 14.854 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -29.998 23.615 16.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -27.591 23.701 16.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -28.138 22.111 15.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -27.662 23.054 14.461 1.00 0.00 H new ATOM 437 N TRP A 30 -34.550 24.005 11.753 1.00 0.00 N ATOM 438 CA TRP A 30 -34.704 24.704 10.440 1.00 0.00 C ATOM 439 C TRP A 30 -36.184 25.013 10.185 1.00 0.00 C ATOM 440 O TRP A 30 -36.634 24.926 9.060 1.00 0.00 O ATOM 441 CB TRP A 30 -34.214 23.834 9.279 1.00 0.00 C ATOM 442 CG TRP A 30 -32.716 23.627 9.286 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.985 22.940 10.187 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.810 24.100 8.403 1.00 0.00 C ATOM 445 NE1 TRP A 30 -30.703 22.964 9.926 1.00 0.00 N ATOM 446 CE2 TRP A 30 -30.560 23.671 8.832 1.00 0.00 C ATOM 447 CE3 TRP A 30 -31.961 24.853 7.264 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -29.441 24.029 8.086 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.860 25.207 6.528 1.00 0.00 C ATOM 450 CH2 TRP A 30 -29.596 24.799 6.932 1.00 0.00 C ATOM 0 H TRP A 30 -34.860 23.034 11.777 1.00 0.00 H new ATOM 0 HA TRP A 30 -34.110 25.617 10.491 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -34.709 22.864 9.325 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -34.507 24.297 8.337 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -32.412 22.425 11.034 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.961 22.520 10.467 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -32.946 25.166 6.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -28.457 23.712 8.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -30.976 25.803 5.635 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.729 25.078 6.351 1.00 0.00 H new ATOM 461 N ALA A 31 -36.903 25.361 11.219 1.00 0.00 N ATOM 462 CA ALA A 31 -38.362 25.692 11.122 1.00 0.00 C ATOM 463 C ALA A 31 -38.719 26.685 10.015 1.00 0.00 C ATOM 464 O ALA A 31 -38.961 27.854 10.250 1.00 0.00 O ATOM 465 CB ALA A 31 -38.814 26.232 12.495 1.00 0.00 C ATOM 0 H ALA A 31 -36.526 25.433 12.164 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.888 24.776 10.851 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -39.874 26.482 12.456 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -38.648 25.471 13.258 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -38.239 27.124 12.742 1.00 0.00 H new ATOM 471 N GLY A 32 -38.723 26.146 8.829 1.00 0.00 N ATOM 472 CA GLY A 32 -39.053 26.955 7.624 1.00 0.00 C ATOM 473 C GLY A 32 -37.816 27.159 6.774 1.00 0.00 C ATOM 474 O GLY A 32 -37.881 27.506 5.616 1.00 0.00 O ATOM 0 H GLY A 32 -38.509 25.167 8.641 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.825 26.453 7.041 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -39.459 27.921 7.926 1.00 0.00 H new ATOM 478 N LYS A 33 -36.701 26.911 7.393 1.00 0.00 N ATOM 479 CA LYS A 33 -35.384 27.059 6.716 1.00 0.00 C ATOM 480 C LYS A 33 -35.192 25.796 5.867 1.00 0.00 C ATOM 481 O LYS A 33 -34.223 25.690 5.140 1.00 0.00 O ATOM 482 CB LYS A 33 -34.283 27.188 7.799 1.00 0.00 C ATOM 483 CG LYS A 33 -34.432 28.522 8.577 1.00 0.00 C ATOM 484 CD LYS A 33 -35.677 28.473 9.506 1.00 0.00 C ATOM 485 CE LYS A 33 -35.364 28.998 10.902 1.00 0.00 C ATOM 486 NZ LYS A 33 -36.560 28.795 11.764 1.00 0.00 N ATOM 0 H LYS A 33 -36.644 26.604 8.364 1.00 0.00 H new ATOM 0 HA LYS A 33 -35.332 27.945 6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -34.347 26.349 8.491 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -33.299 27.142 7.332 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -33.536 28.707 9.169 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -34.527 29.351 7.875 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -36.481 29.064 9.067 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -36.038 27.447 9.576 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -34.504 28.475 11.319 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -35.104 30.056 10.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -36.779 29.678 12.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -37.371 28.522 11.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -36.366 28.042 12.455 1.00 0.00 H new ATOM 500 N ARG A 34 -36.129 24.880 5.996 1.00 0.00 N ATOM 501 CA ARG A 34 -36.134 23.577 5.245 1.00 0.00 C ATOM 502 C ARG A 34 -35.428 23.766 3.895 1.00 0.00 C ATOM 503 O ARG A 34 -34.521 23.036 3.553 1.00 0.00 O ATOM 504 CB ARG A 34 -37.622 23.153 5.067 1.00 0.00 C ATOM 505 CG ARG A 34 -37.852 22.189 3.865 1.00 0.00 C ATOM 506 CD ARG A 34 -37.379 20.755 4.197 1.00 0.00 C ATOM 507 NE ARG A 34 -38.562 19.838 4.064 1.00 0.00 N ATOM 508 CZ ARG A 34 -38.694 19.017 3.052 1.00 0.00 C ATOM 509 NH1 ARG A 34 -37.995 17.918 3.009 1.00 0.00 N ATOM 510 NH2 ARG A 34 -39.534 19.319 2.104 1.00 0.00 N ATOM 0 H ARG A 34 -36.927 24.990 6.621 1.00 0.00 H new ATOM 0 HA ARG A 34 -35.598 22.796 5.784 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -37.966 22.670 5.981 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -38.232 24.046 4.929 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -38.910 22.174 3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -37.315 22.559 2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.581 20.450 3.520 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -36.974 20.711 5.208 1.00 0.00 H new ATOM 0 HE ARG A 34 -39.284 19.855 4.784 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -37.345 17.697 3.763 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -38.098 17.279 2.221 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -40.075 20.182 2.158 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -39.651 18.693 1.308 1.00 0.00 H new ATOM 524 N GLY A 35 -35.904 24.763 3.185 1.00 0.00 N ATOM 525 CA GLY A 35 -35.386 25.169 1.832 1.00 0.00 C ATOM 526 C GLY A 35 -33.916 24.805 1.635 1.00 0.00 C ATOM 527 O GLY A 35 -33.531 24.343 0.579 1.00 0.00 O ATOM 0 H GLY A 35 -36.676 25.346 3.508 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -35.983 24.687 1.058 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.511 26.245 1.707 1.00 0.00 H new ATOM 531 N LYS A 36 -33.153 25.045 2.671 1.00 0.00 N ATOM 532 CA LYS A 36 -31.700 24.737 2.632 1.00 0.00 C ATOM 533 C LYS A 36 -31.307 23.717 3.720 1.00 0.00 C ATOM 534 O LYS A 36 -30.169 23.283 3.678 1.00 0.00 O ATOM 535 CB LYS A 36 -30.901 26.065 2.798 1.00 0.00 C ATOM 536 CG LYS A 36 -29.553 25.938 2.043 1.00 0.00 C ATOM 537 CD LYS A 36 -28.696 27.207 2.267 1.00 0.00 C ATOM 538 CE LYS A 36 -27.188 26.846 2.336 1.00 0.00 C ATOM 539 NZ LYS A 36 -26.688 26.991 3.734 1.00 0.00 N ATOM 0 H LYS A 36 -33.483 25.445 3.549 1.00 0.00 H new ATOM 0 HA LYS A 36 -31.459 24.281 1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -31.476 26.903 2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -30.724 26.269 3.854 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -29.013 25.058 2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -29.736 25.797 0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -28.869 27.916 1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -29.000 27.699 3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -27.035 25.823 1.991 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -26.620 27.495 1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -25.880 26.353 3.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -26.387 27.973 3.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -27.448 26.748 4.401 1.00 0.00 H new ATOM 553 N CYS A 37 -32.190 23.350 4.643 1.00 0.00 N ATOM 554 CA CYS A 37 -31.823 22.337 5.717 1.00 0.00 C ATOM 555 C CYS A 37 -31.126 21.213 4.996 1.00 0.00 C ATOM 556 O CYS A 37 -30.164 20.607 5.424 1.00 0.00 O ATOM 557 CB CYS A 37 -33.073 21.719 6.419 1.00 0.00 C ATOM 558 SG CYS A 37 -34.289 20.904 5.351 1.00 0.00 S ATOM 0 H CYS A 37 -33.144 23.706 4.700 1.00 0.00 H new ATOM 0 HA CYS A 37 -31.222 22.831 6.480 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.726 20.993 7.154 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.581 22.512 6.969 1.00 0.00 H new ATOM 563 N ALA A 38 -31.713 21.000 3.856 1.00 0.00 N ATOM 564 CA ALA A 38 -31.208 19.949 2.980 1.00 0.00 C ATOM 565 C ALA A 38 -29.884 20.346 2.330 1.00 0.00 C ATOM 566 O ALA A 38 -28.851 19.953 2.835 1.00 0.00 O ATOM 567 CB ALA A 38 -32.330 19.681 1.964 1.00 0.00 C ATOM 0 H ALA A 38 -32.520 21.516 3.505 1.00 0.00 H new ATOM 0 HA ALA A 38 -30.971 19.038 3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.016 18.899 1.273 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.229 19.360 2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.542 20.594 1.407 1.00 0.00 H new ATOM 573 N ALA A 39 -29.934 21.088 1.248 1.00 0.00 N ATOM 574 CA ALA A 39 -28.690 21.538 0.534 1.00 0.00 C ATOM 575 C ALA A 39 -27.516 21.696 1.514 1.00 0.00 C ATOM 576 O ALA A 39 -26.493 21.048 1.399 1.00 0.00 O ATOM 577 CB ALA A 39 -28.989 22.880 -0.170 1.00 0.00 C ATOM 0 H ALA A 39 -30.802 21.408 0.819 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.402 20.786 -0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -28.097 23.223 -0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -29.800 22.743 -0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -29.282 23.623 0.572 1.00 0.00 H new ATOM 583 N HIS A 40 -27.743 22.572 2.458 1.00 0.00 N ATOM 584 CA HIS A 40 -26.735 22.880 3.513 1.00 0.00 C ATOM 585 C HIS A 40 -26.061 21.635 4.065 1.00 0.00 C ATOM 586 O HIS A 40 -24.848 21.547 4.150 1.00 0.00 O ATOM 587 CB HIS A 40 -27.396 23.612 4.697 1.00 0.00 C ATOM 588 CG HIS A 40 -26.285 24.169 5.641 1.00 0.00 C ATOM 589 ND1 HIS A 40 -25.174 23.523 5.882 1.00 0.00 N ATOM 590 CD2 HIS A 40 -26.275 25.359 6.341 1.00 0.00 C ATOM 591 CE1 HIS A 40 -24.558 24.332 6.695 1.00 0.00 C ATOM 592 NE2 HIS A 40 -25.157 25.448 7.012 1.00 0.00 N ATOM 0 H HIS A 40 -28.611 23.101 2.542 1.00 0.00 H new ATOM 0 HA HIS A 40 -25.984 23.506 3.031 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -28.022 24.426 4.333 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -28.047 22.930 5.244 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -24.868 22.618 5.525 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -27.064 26.097 6.335 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -23.584 24.088 7.094 1.00 0.00 H new ATOM 600 N CYS A 41 -26.875 20.695 4.436 1.00 0.00 N ATOM 601 CA CYS A 41 -26.335 19.439 5.005 1.00 0.00 C ATOM 602 C CYS A 41 -25.733 18.520 3.955 1.00 0.00 C ATOM 603 O CYS A 41 -24.889 17.696 4.255 1.00 0.00 O ATOM 604 CB CYS A 41 -27.495 18.821 5.724 1.00 0.00 C ATOM 605 SG CYS A 41 -28.094 19.765 7.149 1.00 0.00 S ATOM 0 H CYS A 41 -27.892 20.743 4.370 1.00 0.00 H new ATOM 0 HA CYS A 41 -25.498 19.630 5.676 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.316 18.694 5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.207 17.825 6.060 1.00 0.00 H new ATOM 610 N ILE A 42 -26.147 18.667 2.729 1.00 0.00 N ATOM 611 CA ILE A 42 -25.559 17.762 1.699 1.00 0.00 C ATOM 612 C ILE A 42 -24.140 18.239 1.377 1.00 0.00 C ATOM 613 O ILE A 42 -23.287 17.448 1.013 1.00 0.00 O ATOM 614 CB ILE A 42 -26.492 17.776 0.438 1.00 0.00 C ATOM 615 CG1 ILE A 42 -26.705 16.312 -0.032 1.00 0.00 C ATOM 616 CG2 ILE A 42 -25.873 18.580 -0.719 1.00 0.00 C ATOM 617 CD1 ILE A 42 -27.794 16.249 -1.125 1.00 0.00 C ATOM 0 H ILE A 42 -26.837 19.343 2.402 1.00 0.00 H new ATOM 0 HA ILE A 42 -25.490 16.735 2.058 1.00 0.00 H new ATOM 0 HB ILE A 42 -27.435 18.247 0.713 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -25.769 15.908 -0.419 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -26.995 15.690 0.815 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -26.549 18.566 -1.574 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -25.711 19.610 -0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -24.920 18.134 -1.003 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -27.931 15.216 -1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -28.733 16.633 -0.726 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -27.488 16.854 -1.979 1.00 0.00 H new ATOM 629 N ILE A 43 -23.897 19.521 1.521 1.00 0.00 N ATOM 630 CA ILE A 43 -22.522 20.014 1.221 1.00 0.00 C ATOM 631 C ILE A 43 -21.577 19.315 2.201 1.00 0.00 C ATOM 632 O ILE A 43 -20.376 19.334 2.026 1.00 0.00 O ATOM 633 CB ILE A 43 -22.426 21.547 1.423 1.00 0.00 C ATOM 634 CG1 ILE A 43 -23.597 22.275 0.700 1.00 0.00 C ATOM 635 CG2 ILE A 43 -21.116 22.052 0.789 1.00 0.00 C ATOM 636 CD1 ILE A 43 -23.951 23.553 1.468 1.00 0.00 C ATOM 0 H ILE A 43 -24.570 20.225 1.824 1.00 0.00 H new ATOM 0 HA ILE A 43 -22.263 19.798 0.184 1.00 0.00 H new ATOM 0 HB ILE A 43 -22.465 21.753 2.493 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -23.312 22.519 -0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -24.466 21.620 0.641 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -21.038 23.131 0.925 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -20.268 21.563 1.268 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -21.114 21.820 -0.276 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -24.771 24.065 0.964 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -24.253 23.296 2.483 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -23.081 24.209 1.504 1.00 0.00 H new ATOM 648 N GLN A 44 -22.115 18.697 3.216 1.00 0.00 N ATOM 649 CA GLN A 44 -21.209 18.012 4.178 1.00 0.00 C ATOM 650 C GLN A 44 -20.859 16.667 3.545 1.00 0.00 C ATOM 651 O GLN A 44 -19.724 16.508 3.136 1.00 0.00 O ATOM 652 CB GLN A 44 -21.972 17.897 5.533 1.00 0.00 C ATOM 653 CG GLN A 44 -21.363 18.904 6.555 1.00 0.00 C ATOM 654 CD GLN A 44 -21.608 20.368 6.144 1.00 0.00 C ATOM 655 OE1 GLN A 44 -21.313 20.803 4.953 1.00 0.00 O flip ATOM 656 NE2 GLN A 44 -22.087 21.157 6.927 1.00 0.00 N flip ATOM 0 H GLN A 44 -23.113 18.637 3.418 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.279 18.541 4.383 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.031 18.107 5.386 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -21.899 16.880 5.919 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -21.796 18.727 7.539 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -20.291 18.727 6.642 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -22.332 20.855 7.870 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -22.246 22.124 6.644 1.00 0.00 H new ATOM 665 N LYS A 45 -21.781 15.748 3.454 1.00 0.00 N ATOM 666 CA LYS A 45 -21.442 14.423 2.831 1.00 0.00 C ATOM 667 C LYS A 45 -20.651 14.549 1.518 1.00 0.00 C ATOM 668 O LYS A 45 -19.817 13.708 1.228 1.00 0.00 O ATOM 669 CB LYS A 45 -22.749 13.631 2.578 1.00 0.00 C ATOM 670 CG LYS A 45 -23.700 14.333 1.588 1.00 0.00 C ATOM 671 CD LYS A 45 -24.812 13.339 1.171 1.00 0.00 C ATOM 672 CE LYS A 45 -24.493 12.713 -0.202 1.00 0.00 C ATOM 673 NZ LYS A 45 -23.412 11.689 -0.085 1.00 0.00 N ATOM 0 H LYS A 45 -22.743 15.848 3.777 1.00 0.00 H new ATOM 0 HA LYS A 45 -20.795 13.896 3.533 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -22.499 12.642 2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.266 13.483 3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.139 15.218 2.050 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.148 14.671 0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -24.906 12.554 1.922 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -25.771 13.855 1.128 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -25.391 12.253 -0.614 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -24.186 13.493 -0.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -23.355 11.142 -0.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -22.502 12.163 0.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -23.625 11.048 0.706 1.00 0.00 H new ATOM 687 N ASN A 46 -20.915 15.590 0.762 1.00 0.00 N ATOM 688 CA ASN A 46 -20.164 15.744 -0.529 1.00 0.00 C ATOM 689 C ASN A 46 -18.863 16.546 -0.408 1.00 0.00 C ATOM 690 O ASN A 46 -18.032 16.454 -1.288 1.00 0.00 O ATOM 691 CB ASN A 46 -21.065 16.429 -1.576 1.00 0.00 C ATOM 692 CG ASN A 46 -20.685 15.905 -2.972 1.00 0.00 C ATOM 693 OD1 ASN A 46 -21.476 15.290 -3.652 1.00 0.00 O ATOM 694 ND2 ASN A 46 -19.498 16.102 -3.463 1.00 0.00 N ATOM 0 H ASN A 46 -21.596 16.320 0.972 1.00 0.00 H new ATOM 0 HA ASN A 46 -19.888 14.734 -0.832 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -22.114 16.220 -1.367 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -20.941 17.511 -1.532 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -19.263 15.743 -4.388 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -18.801 16.615 -2.923 1.00 0.00 H new ATOM 701 N ASN A 47 -18.673 17.313 0.635 1.00 0.00 N ATOM 702 CA ASN A 47 -17.373 18.072 0.707 1.00 0.00 C ATOM 703 C ASN A 47 -16.376 16.998 1.177 1.00 0.00 C ATOM 704 O ASN A 47 -15.261 16.878 0.709 1.00 0.00 O ATOM 705 CB ASN A 47 -17.508 19.226 1.737 1.00 0.00 C ATOM 706 CG ASN A 47 -16.127 19.726 2.166 1.00 0.00 C ATOM 707 OD1 ASN A 47 -15.468 20.468 1.470 1.00 0.00 O ATOM 708 ND2 ASN A 47 -15.643 19.346 3.309 1.00 0.00 N ATOM 0 H ASN A 47 -19.323 17.449 1.410 1.00 0.00 H new ATOM 0 HA ASN A 47 -17.066 18.538 -0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.079 20.046 1.301 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -18.063 18.880 2.609 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -14.723 19.672 3.607 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -16.182 18.722 3.909 1.00 0.00 H new ATOM 715 N CYS A 48 -16.875 16.243 2.118 1.00 0.00 N ATOM 716 CA CYS A 48 -16.148 15.107 2.772 1.00 0.00 C ATOM 717 C CYS A 48 -15.373 14.298 1.701 1.00 0.00 C ATOM 718 O CYS A 48 -14.185 14.031 1.791 1.00 0.00 O ATOM 719 CB CYS A 48 -17.218 14.268 3.460 1.00 0.00 C ATOM 720 SG CYS A 48 -16.883 13.609 5.111 1.00 0.00 S ATOM 0 H CYS A 48 -17.818 16.376 2.484 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.409 15.445 3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.122 14.874 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.445 13.425 2.808 1.00 0.00 H new ATOM 725 N LYS A 49 -16.142 13.932 0.706 1.00 0.00 N ATOM 726 CA LYS A 49 -15.672 13.147 -0.475 1.00 0.00 C ATOM 727 C LYS A 49 -14.381 13.692 -1.102 1.00 0.00 C ATOM 728 O LYS A 49 -13.572 12.939 -1.600 1.00 0.00 O ATOM 729 CB LYS A 49 -16.794 13.141 -1.535 1.00 0.00 C ATOM 730 CG LYS A 49 -17.788 11.986 -1.275 1.00 0.00 C ATOM 731 CD LYS A 49 -18.949 12.092 -2.299 1.00 0.00 C ATOM 732 CE LYS A 49 -19.635 10.718 -2.512 1.00 0.00 C ATOM 733 NZ LYS A 49 -19.570 10.329 -3.953 1.00 0.00 N ATOM 0 H LYS A 49 -17.135 14.161 0.666 1.00 0.00 H new ATOM 0 HA LYS A 49 -15.442 12.141 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -17.323 14.094 -1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.360 13.037 -2.530 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.284 11.024 -1.372 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.175 12.042 -0.257 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -19.683 12.817 -1.947 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.566 12.462 -3.250 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -19.146 9.960 -1.900 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -20.674 10.768 -2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -20.032 9.407 -4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -20.057 11.046 -4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -18.576 10.263 -4.250 1.00 0.00 H new ATOM 747 N GLY A 50 -14.221 14.989 -1.067 1.00 0.00 N ATOM 748 CA GLY A 50 -12.990 15.619 -1.655 1.00 0.00 C ATOM 749 C GLY A 50 -12.121 16.192 -0.545 1.00 0.00 C ATOM 750 O GLY A 50 -11.216 16.964 -0.793 1.00 0.00 O ATOM 0 H GLY A 50 -14.887 15.644 -0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.428 14.878 -2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.272 16.408 -2.352 1.00 0.00 H new