USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 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 45 LYS NZ :NH3+ -164:sc= 1.22 (180deg=-0.476) USER MOD Set 1.2: A 46 ASN : amide:sc= 1.03 K(o=2.3,f=-6) USER MOD Set 2.1: A 40 HIS : no HE2:sc= -1.52! C(o=-5.3!,f=-15!) USER MOD Set 2.2: A 44 GLN : amide:sc= -3.79 K(o=-5.3,f=-3.1) USER MOD Set 3.1: A 14 ASN : amide:sc= -6.61! C(o=-11!,f=-4.6!) USER MOD Set 3.2: A 15 ASN : amide:sc= -4.28! C(o=-11!,f=-10!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -4.47! K(o=-4.5!,f=-1.7) USER MOD Single : A 29 LYS NZ :NH3+ -164:sc=-0.00328 (180deg=-0.0756) USER MOD Single : A 33 LYS NZ :NH3+ -126:sc= 0.766 (180deg=-0.591) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= 0.0771 X(o=0.077,f=-0.068) USER MOD Single : A 49 LYS NZ :NH3+ -124:sc= 0.13 (180deg=-0.353) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -16.413 10.010 4.837 1.00 0.00 N ATOM 156 CA GLU A 13 -17.808 10.427 4.463 1.00 0.00 C ATOM 157 C GLU A 13 -18.789 9.992 5.562 1.00 0.00 C ATOM 158 O GLU A 13 -19.615 10.761 6.024 1.00 0.00 O ATOM 159 CB GLU A 13 -18.193 9.768 3.112 1.00 0.00 C ATOM 160 CG GLU A 13 -19.224 10.667 2.378 1.00 0.00 C ATOM 161 CD GLU A 13 -20.308 9.817 1.696 1.00 0.00 C ATOM 162 OE1 GLU A 13 -21.183 9.395 2.437 1.00 0.00 O ATOM 163 OE2 GLU A 13 -20.202 9.636 0.492 1.00 0.00 O ATOM 0 HA GLU A 13 -17.853 11.511 4.360 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -17.305 9.634 2.494 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -18.614 8.778 3.284 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -19.687 11.351 3.089 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -18.714 11.278 1.633 1.00 0.00 H new ATOM 170 N ASN A 14 -18.654 8.735 5.927 1.00 0.00 N ATOM 171 CA ASN A 14 -19.508 8.106 6.993 1.00 0.00 C ATOM 172 C ASN A 14 -19.905 9.123 8.089 1.00 0.00 C ATOM 173 O ASN A 14 -21.065 9.345 8.388 1.00 0.00 O ATOM 174 CB ASN A 14 -18.706 6.897 7.579 1.00 0.00 C ATOM 175 CG ASN A 14 -17.387 7.276 8.266 1.00 0.00 C ATOM 176 OD1 ASN A 14 -17.004 6.668 9.242 1.00 0.00 O ATOM 177 ND2 ASN A 14 -16.645 8.251 7.827 1.00 0.00 N ATOM 0 H ASN A 14 -17.967 8.101 5.518 1.00 0.00 H new ATOM 0 HA ASN A 14 -20.449 7.760 6.566 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -19.337 6.374 8.297 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -18.492 6.195 6.773 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -15.772 8.482 8.302 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -16.936 8.785 7.008 1.00 0.00 H new ATOM 184 N ASN A 15 -18.881 9.704 8.634 1.00 0.00 N ATOM 185 CA ASN A 15 -18.943 10.730 9.709 1.00 0.00 C ATOM 186 C ASN A 15 -19.912 11.838 9.309 1.00 0.00 C ATOM 187 O ASN A 15 -20.745 12.225 10.097 1.00 0.00 O ATOM 188 CB ASN A 15 -17.508 11.286 9.911 1.00 0.00 C ATOM 189 CG ASN A 15 -16.858 11.638 8.554 1.00 0.00 C ATOM 190 OD1 ASN A 15 -16.898 10.879 7.605 1.00 0.00 O ATOM 191 ND2 ASN A 15 -16.250 12.770 8.398 1.00 0.00 N ATOM 0 H ASN A 15 -17.925 9.489 8.352 1.00 0.00 H new ATOM 0 HA ASN A 15 -19.304 10.299 10.643 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -17.543 12.173 10.543 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -16.897 10.548 10.431 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.824 13.001 7.500 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -16.197 13.431 9.173 1.00 0.00 H new ATOM 198 N CYS A 16 -19.788 12.300 8.096 1.00 0.00 N ATOM 199 CA CYS A 16 -20.689 13.391 7.621 1.00 0.00 C ATOM 200 C CYS A 16 -21.958 12.842 6.973 1.00 0.00 C ATOM 201 O CYS A 16 -22.835 13.598 6.613 1.00 0.00 O ATOM 202 CB CYS A 16 -19.936 14.235 6.620 1.00 0.00 C ATOM 203 SG CYS A 16 -18.520 15.190 7.221 1.00 0.00 S ATOM 0 H CYS A 16 -19.105 11.972 7.414 1.00 0.00 H new ATOM 0 HA CYS A 16 -20.993 13.986 8.482 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.584 13.578 5.825 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -20.643 14.931 6.169 1.00 0.00 H new ATOM 208 N ARG A 17 -22.045 11.546 6.842 1.00 0.00 N ATOM 209 CA ARG A 17 -23.268 10.954 6.217 1.00 0.00 C ATOM 210 C ARG A 17 -24.254 10.901 7.380 1.00 0.00 C ATOM 211 O ARG A 17 -25.287 11.547 7.333 1.00 0.00 O ATOM 212 CB ARG A 17 -22.919 9.541 5.655 1.00 0.00 C ATOM 213 CG ARG A 17 -24.154 8.586 5.697 1.00 0.00 C ATOM 214 CD ARG A 17 -24.070 7.532 4.571 1.00 0.00 C ATOM 215 NE ARG A 17 -23.144 6.438 4.994 1.00 0.00 N ATOM 216 CZ ARG A 17 -23.555 5.197 5.020 1.00 0.00 C ATOM 217 NH1 ARG A 17 -23.435 4.489 3.938 1.00 0.00 N ATOM 218 NH2 ARG A 17 -24.066 4.697 6.109 1.00 0.00 N ATOM 0 H ARG A 17 -21.333 10.877 7.136 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.674 11.514 5.374 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -22.565 9.634 4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.104 9.109 6.235 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -24.201 8.088 6.665 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -25.071 9.165 5.592 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -25.060 7.127 4.361 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -23.712 7.993 3.650 1.00 0.00 H new ATOM 0 HE ARG A 17 -22.186 6.661 5.264 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -23.029 4.904 3.099 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -23.746 3.518 3.927 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -24.147 5.274 6.946 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -24.385 3.728 6.125 1.00 0.00 H new ATOM 232 N LYS A 18 -23.920 10.153 8.403 1.00 0.00 N ATOM 233 CA LYS A 18 -24.847 10.067 9.578 1.00 0.00 C ATOM 234 C LYS A 18 -25.169 11.511 9.998 1.00 0.00 C ATOM 235 O LYS A 18 -26.297 11.877 10.277 1.00 0.00 O ATOM 236 CB LYS A 18 -24.141 9.307 10.727 1.00 0.00 C ATOM 237 CG LYS A 18 -24.491 7.791 10.665 1.00 0.00 C ATOM 238 CD LYS A 18 -25.123 7.342 12.006 1.00 0.00 C ATOM 239 CE LYS A 18 -25.882 6.011 11.820 1.00 0.00 C ATOM 240 NZ LYS A 18 -24.978 4.847 12.042 1.00 0.00 N ATOM 0 H LYS A 18 -23.062 9.607 8.478 1.00 0.00 H new ATOM 0 HA LYS A 18 -25.764 9.531 9.333 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -23.062 9.442 10.653 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.448 9.719 11.688 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -25.184 7.602 9.845 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -23.592 7.209 10.464 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -24.346 7.223 12.761 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -25.805 8.110 12.370 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -26.719 5.965 12.517 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -26.301 5.964 10.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -25.511 3.964 11.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -24.193 4.882 11.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -24.598 4.882 13.009 1.00 0.00 H new ATOM 254 N LYS A 19 -24.128 12.303 10.012 1.00 0.00 N ATOM 255 CA LYS A 19 -24.294 13.732 10.398 1.00 0.00 C ATOM 256 C LYS A 19 -25.105 14.464 9.329 1.00 0.00 C ATOM 257 O LYS A 19 -25.867 15.331 9.688 1.00 0.00 O ATOM 258 CB LYS A 19 -22.893 14.359 10.569 1.00 0.00 C ATOM 259 CG LYS A 19 -22.844 15.491 11.623 1.00 0.00 C ATOM 260 CD LYS A 19 -23.571 15.090 12.938 1.00 0.00 C ATOM 261 CE LYS A 19 -23.008 15.881 14.135 1.00 0.00 C ATOM 262 NZ LYS A 19 -21.759 15.237 14.634 1.00 0.00 N ATOM 0 H LYS A 19 -23.177 12.022 9.774 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.836 13.815 11.340 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -22.187 13.578 10.854 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -22.561 14.754 9.609 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -21.805 15.738 11.843 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -23.305 16.389 11.213 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -24.640 15.280 12.841 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -23.452 14.021 13.114 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -22.802 16.909 13.837 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -23.749 15.923 14.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.388 15.778 15.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -21.967 14.264 14.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -21.050 15.219 13.873 1.00 0.00 H new ATOM 276 N TYR A 20 -24.978 14.151 8.065 1.00 0.00 N ATOM 277 CA TYR A 20 -25.795 14.881 7.030 1.00 0.00 C ATOM 278 C TYR A 20 -27.262 14.697 7.416 1.00 0.00 C ATOM 279 O TYR A 20 -28.075 15.603 7.413 1.00 0.00 O ATOM 280 CB TYR A 20 -25.499 14.260 5.614 1.00 0.00 C ATOM 281 CG TYR A 20 -26.766 14.105 4.739 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.537 15.197 4.419 1.00 0.00 C ATOM 283 CD2 TYR A 20 -27.151 12.868 4.255 1.00 0.00 C ATOM 284 CE1 TYR A 20 -28.659 15.073 3.641 1.00 0.00 C ATOM 285 CE2 TYR A 20 -28.282 12.738 3.472 1.00 0.00 C ATOM 286 CZ TYR A 20 -29.042 13.842 3.162 1.00 0.00 C ATOM 287 OH TYR A 20 -30.168 13.713 2.379 1.00 0.00 O ATOM 0 H TYR A 20 -24.354 13.431 7.701 1.00 0.00 H new ATOM 0 HA TYR A 20 -25.551 15.942 6.988 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.779 14.890 5.091 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -25.033 13.283 5.743 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -27.253 16.172 4.788 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.561 11.995 4.492 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -29.246 15.948 3.403 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.571 11.765 3.102 1.00 0.00 H new ATOM 0 HH TYR A 20 -30.287 12.773 2.129 1.00 0.00 H new ATOM 297 N ASP A 21 -27.543 13.477 7.759 1.00 0.00 N ATOM 298 CA ASP A 21 -28.931 13.126 8.158 1.00 0.00 C ATOM 299 C ASP A 21 -29.321 13.727 9.506 1.00 0.00 C ATOM 300 O ASP A 21 -30.458 14.116 9.687 1.00 0.00 O ATOM 301 CB ASP A 21 -29.010 11.606 8.176 1.00 0.00 C ATOM 302 CG ASP A 21 -29.028 11.124 6.717 1.00 0.00 C ATOM 303 OD1 ASP A 21 -30.085 11.238 6.113 1.00 0.00 O ATOM 304 OD2 ASP A 21 -27.979 10.669 6.286 1.00 0.00 O ATOM 0 H ASP A 21 -26.874 12.707 7.781 1.00 0.00 H new ATOM 0 HA ASP A 21 -29.643 13.545 7.446 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -28.157 11.185 8.708 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -29.907 11.275 8.700 1.00 0.00 H new ATOM 309 N LEU A 22 -28.386 13.804 10.417 1.00 0.00 N ATOM 310 CA LEU A 22 -28.714 14.385 11.765 1.00 0.00 C ATOM 311 C LEU A 22 -28.611 15.913 11.728 1.00 0.00 C ATOM 312 O LEU A 22 -29.101 16.592 12.608 1.00 0.00 O ATOM 313 CB LEU A 22 -27.727 13.846 12.828 1.00 0.00 C ATOM 314 CG LEU A 22 -27.861 12.300 12.960 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.493 11.669 13.312 1.00 0.00 C ATOM 316 CD2 LEU A 22 -28.857 11.978 14.088 1.00 0.00 C ATOM 0 H LEU A 22 -27.421 13.496 10.295 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.733 14.095 12.023 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.706 14.106 12.550 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -27.926 14.318 13.790 1.00 0.00 H new ATOM 0 HG LEU A 22 -28.211 11.893 12.011 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -26.603 10.588 13.401 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.774 11.897 12.525 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -26.137 12.077 14.258 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -28.957 10.897 14.187 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -28.492 12.397 15.026 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -29.828 12.412 13.851 1.00 0.00 H new ATOM 328 N CYS A 23 -27.977 16.410 10.706 1.00 0.00 N ATOM 329 CA CYS A 23 -27.807 17.888 10.558 1.00 0.00 C ATOM 330 C CYS A 23 -29.113 18.486 10.048 1.00 0.00 C ATOM 331 O CYS A 23 -29.419 19.631 10.317 1.00 0.00 O ATOM 332 CB CYS A 23 -26.657 18.146 9.566 1.00 0.00 C ATOM 333 SG CYS A 23 -26.622 19.696 8.625 1.00 0.00 S ATOM 0 H CYS A 23 -27.564 15.854 9.957 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.564 18.354 11.513 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -25.723 18.081 10.124 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.656 17.327 8.847 1.00 0.00 H new ATOM 338 N ILE A 24 -29.839 17.673 9.326 1.00 0.00 N ATOM 339 CA ILE A 24 -31.145 18.108 8.755 1.00 0.00 C ATOM 340 C ILE A 24 -32.193 18.442 9.832 1.00 0.00 C ATOM 341 O ILE A 24 -33.185 17.776 10.061 1.00 0.00 O ATOM 342 CB ILE A 24 -31.634 16.971 7.798 1.00 0.00 C ATOM 343 CG1 ILE A 24 -30.878 17.187 6.494 1.00 0.00 C ATOM 344 CG2 ILE A 24 -33.117 17.130 7.410 1.00 0.00 C ATOM 345 CD1 ILE A 24 -30.881 15.893 5.682 1.00 0.00 C ATOM 0 H ILE A 24 -29.577 16.712 9.106 1.00 0.00 H new ATOM 0 HA ILE A 24 -31.009 19.040 8.207 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.482 16.010 8.289 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -31.342 17.989 5.921 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -29.854 17.496 6.702 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.408 16.317 6.745 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.733 17.102 8.309 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.260 18.083 6.901 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -30.340 16.048 4.749 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -30.397 15.103 6.255 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -31.909 15.604 5.462 1.00 0.00 H new ATOM 357 N ARG A 25 -31.961 19.527 10.496 1.00 0.00 N ATOM 358 CA ARG A 25 -32.892 19.970 11.553 1.00 0.00 C ATOM 359 C ARG A 25 -33.851 20.810 10.726 1.00 0.00 C ATOM 360 O ARG A 25 -34.015 21.990 10.978 1.00 0.00 O ATOM 361 CB ARG A 25 -32.126 20.816 12.564 1.00 0.00 C ATOM 362 CG ARG A 25 -31.066 19.978 13.316 1.00 0.00 C ATOM 363 CD ARG A 25 -31.667 18.814 14.132 1.00 0.00 C ATOM 364 NE ARG A 25 -31.548 17.552 13.338 1.00 0.00 N ATOM 365 CZ ARG A 25 -32.483 16.645 13.431 1.00 0.00 C ATOM 366 NH1 ARG A 25 -32.387 15.758 14.383 1.00 0.00 N ATOM 367 NH2 ARG A 25 -33.476 16.648 12.588 1.00 0.00 N ATOM 0 H ARG A 25 -31.155 20.134 10.349 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.379 19.186 12.133 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.639 21.645 12.051 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -32.824 21.250 13.280 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -30.354 19.576 12.595 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -30.507 20.631 13.987 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -31.144 18.711 15.083 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -32.713 19.016 14.363 1.00 0.00 H new ATOM 0 HE ARG A 25 -30.744 17.401 12.729 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -31.598 15.786 15.028 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -33.101 15.037 14.482 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -33.522 17.358 11.857 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -34.207 15.940 12.659 1.00 0.00 H new ATOM 381 N CYS A 26 -34.479 20.176 9.750 1.00 0.00 N ATOM 382 CA CYS A 26 -35.431 20.961 8.898 1.00 0.00 C ATOM 383 C CYS A 26 -36.543 21.563 9.757 1.00 0.00 C ATOM 384 O CYS A 26 -37.316 22.396 9.325 1.00 0.00 O ATOM 385 CB CYS A 26 -36.142 20.141 7.860 1.00 0.00 C ATOM 386 SG CYS A 26 -35.116 19.312 6.622 1.00 0.00 S ATOM 0 H CYS A 26 -34.377 19.188 9.517 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.804 21.709 8.412 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.732 19.382 8.374 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.844 20.791 7.338 1.00 0.00 H new ATOM 391 N GLN A 27 -36.574 21.094 10.973 1.00 0.00 N ATOM 392 CA GLN A 27 -37.578 21.545 11.952 1.00 0.00 C ATOM 393 C GLN A 27 -36.914 22.458 12.981 1.00 0.00 C ATOM 394 O GLN A 27 -35.765 22.267 13.332 1.00 0.00 O ATOM 395 CB GLN A 27 -38.185 20.344 12.681 1.00 0.00 C ATOM 396 CG GLN A 27 -37.051 19.429 13.219 1.00 0.00 C ATOM 397 CD GLN A 27 -36.780 18.287 12.232 1.00 0.00 C ATOM 398 OE1 GLN A 27 -36.315 17.227 12.590 1.00 0.00 O ATOM 399 NE2 GLN A 27 -37.051 18.462 10.970 1.00 0.00 N ATOM 0 H GLN A 27 -35.922 20.396 11.330 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.364 22.083 11.422 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -38.811 20.685 13.505 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -38.828 19.782 12.003 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.143 20.013 13.369 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.332 19.021 14.190 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -37.443 19.348 10.651 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -36.871 17.713 10.301 1.00 0.00 H new ATOM 408 N GLY A 28 -37.660 23.421 13.444 1.00 0.00 N ATOM 409 CA GLY A 28 -37.102 24.362 14.454 1.00 0.00 C ATOM 410 C GLY A 28 -35.917 25.123 13.856 1.00 0.00 C ATOM 411 O GLY A 28 -36.078 26.199 13.314 1.00 0.00 O ATOM 0 H GLY A 28 -38.626 23.597 13.169 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -37.872 25.064 14.775 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -36.783 23.812 15.339 1.00 0.00 H new ATOM 415 N LYS A 29 -34.769 24.510 13.979 1.00 0.00 N ATOM 416 CA LYS A 29 -33.493 25.089 13.462 1.00 0.00 C ATOM 417 C LYS A 29 -33.704 25.581 12.030 1.00 0.00 C ATOM 418 O LYS A 29 -33.351 26.698 11.713 1.00 0.00 O ATOM 419 CB LYS A 29 -32.423 24.000 13.512 1.00 0.00 C ATOM 420 CG LYS A 29 -31.042 24.546 13.085 1.00 0.00 C ATOM 421 CD LYS A 29 -29.908 23.736 13.766 1.00 0.00 C ATOM 422 CE LYS A 29 -29.255 24.561 14.892 1.00 0.00 C ATOM 423 NZ LYS A 29 -28.432 25.659 14.310 1.00 0.00 N ATOM 0 H LYS A 29 -34.660 23.602 14.431 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.175 25.937 14.069 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -32.360 23.596 14.522 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -32.709 23.177 12.857 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -30.940 24.487 12.001 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -30.960 25.598 13.357 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -30.310 22.808 14.173 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -29.156 23.460 13.027 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -30.025 24.978 15.542 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -28.631 23.916 15.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -27.790 26.035 15.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -27.875 25.290 13.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -29.056 26.420 13.973 1.00 0.00 H new ATOM 437 N TRP A 30 -34.271 24.745 11.196 1.00 0.00 N ATOM 438 CA TRP A 30 -34.504 25.180 9.788 1.00 0.00 C ATOM 439 C TRP A 30 -36.012 25.383 9.543 1.00 0.00 C ATOM 440 O TRP A 30 -36.514 25.061 8.482 1.00 0.00 O ATOM 441 CB TRP A 30 -34.001 24.126 8.804 1.00 0.00 C ATOM 442 CG TRP A 30 -32.485 24.009 8.759 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.650 23.556 9.722 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.666 24.342 7.736 1.00 0.00 C ATOM 445 NE1 TRP A 30 -30.391 23.594 9.358 1.00 0.00 N ATOM 446 CE2 TRP A 30 -30.362 24.075 8.140 1.00 0.00 C ATOM 447 CE3 TRP A 30 -31.946 24.847 6.494 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -29.321 24.339 7.246 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.930 25.110 5.615 1.00 0.00 C ATOM 450 CH2 TRP A 30 -29.612 24.858 5.980 1.00 0.00 C ATOM 0 H TRP A 30 -34.577 23.799 11.424 1.00 0.00 H new ATOM 0 HA TRP A 30 -33.963 26.113 9.634 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -34.424 23.158 9.074 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -34.368 24.368 7.807 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -31.984 23.202 10.686 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.588 23.304 9.916 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -32.970 25.038 6.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -28.298 24.143 7.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -31.152 25.513 4.638 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.812 25.063 5.285 1.00 0.00 H new ATOM 461 N ALA A 31 -36.692 25.915 10.525 1.00 0.00 N ATOM 462 CA ALA A 31 -38.166 26.172 10.437 1.00 0.00 C ATOM 463 C ALA A 31 -38.558 27.044 9.248 1.00 0.00 C ATOM 464 O ALA A 31 -38.839 28.222 9.382 1.00 0.00 O ATOM 465 CB ALA A 31 -38.623 26.835 11.751 1.00 0.00 C ATOM 0 H ALA A 31 -36.275 26.192 11.414 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.662 25.214 10.285 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -39.694 27.030 11.707 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -38.410 26.170 12.588 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -38.088 27.775 11.890 1.00 0.00 H new ATOM 471 N GLY A 32 -38.555 26.412 8.110 1.00 0.00 N ATOM 472 CA GLY A 32 -38.926 27.149 6.863 1.00 0.00 C ATOM 473 C GLY A 32 -37.718 27.398 5.988 1.00 0.00 C ATOM 474 O GLY A 32 -37.813 27.972 4.922 1.00 0.00 O ATOM 0 H GLY A 32 -38.315 25.428 7.985 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.668 26.576 6.307 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -39.389 28.100 7.125 1.00 0.00 H new ATOM 478 N LYS A 33 -36.608 26.938 6.486 1.00 0.00 N ATOM 479 CA LYS A 33 -35.312 27.073 5.774 1.00 0.00 C ATOM 480 C LYS A 33 -35.140 25.738 5.028 1.00 0.00 C ATOM 481 O LYS A 33 -34.146 25.522 4.362 1.00 0.00 O ATOM 482 CB LYS A 33 -34.185 27.289 6.818 1.00 0.00 C ATOM 483 CG LYS A 33 -34.306 28.685 7.484 1.00 0.00 C ATOM 484 CD LYS A 33 -35.564 28.761 8.390 1.00 0.00 C ATOM 485 CE LYS A 33 -35.259 29.490 9.700 1.00 0.00 C ATOM 486 NZ LYS A 33 -36.475 29.483 10.561 1.00 0.00 N ATOM 0 H LYS A 33 -36.545 26.460 7.385 1.00 0.00 H new ATOM 0 HA LYS A 33 -35.276 27.917 5.086 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -34.237 26.512 7.581 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -33.213 27.196 6.334 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -33.414 28.888 8.076 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -34.360 29.456 6.715 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -36.365 29.277 7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -35.921 27.754 8.606 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -34.431 29.004 10.216 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -34.950 30.515 9.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -36.707 30.457 10.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -37.273 29.076 10.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -36.295 28.911 11.411 1.00 0.00 H new ATOM 500 N ARG A 34 -36.139 24.887 5.174 1.00 0.00 N ATOM 501 CA ARG A 34 -36.187 23.527 4.535 1.00 0.00 C ATOM 502 C ARG A 34 -35.409 23.539 3.226 1.00 0.00 C ATOM 503 O ARG A 34 -34.576 22.687 2.991 1.00 0.00 O ATOM 504 CB ARG A 34 -37.670 23.151 4.280 1.00 0.00 C ATOM 505 CG ARG A 34 -37.793 21.776 3.560 1.00 0.00 C ATOM 506 CD ARG A 34 -37.385 20.629 4.513 1.00 0.00 C ATOM 507 NE ARG A 34 -38.604 19.808 4.803 1.00 0.00 N ATOM 508 CZ ARG A 34 -38.649 18.547 4.476 1.00 0.00 C ATOM 509 NH1 ARG A 34 -38.712 18.240 3.210 1.00 0.00 N ATOM 510 NH2 ARG A 34 -38.631 17.649 5.421 1.00 0.00 N ATOM 0 H ARG A 34 -36.962 25.095 5.740 1.00 0.00 H new ATOM 0 HA ARG A 34 -35.732 22.789 5.195 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -38.206 23.116 5.228 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -38.144 23.924 3.675 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -38.818 21.627 3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -37.158 21.764 2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.611 20.012 4.057 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -36.969 21.031 5.437 1.00 0.00 H new ATOM 0 HE ARG A 34 -39.407 20.240 5.261 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -38.725 18.978 2.506 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -38.748 17.262 2.924 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -38.582 17.938 6.398 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -38.666 16.658 5.183 1.00 0.00 H new ATOM 524 N GLY A 35 -35.743 24.528 2.429 1.00 0.00 N ATOM 525 CA GLY A 35 -35.122 24.771 1.085 1.00 0.00 C ATOM 526 C GLY A 35 -33.704 24.221 0.996 1.00 0.00 C ATOM 527 O GLY A 35 -33.338 23.636 -0.005 1.00 0.00 O ATOM 0 H GLY A 35 -36.460 25.212 2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -35.738 24.309 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.108 25.842 0.882 1.00 0.00 H new ATOM 531 N LYS A 36 -32.959 24.442 2.051 1.00 0.00 N ATOM 532 CA LYS A 36 -31.556 23.953 2.101 1.00 0.00 C ATOM 533 C LYS A 36 -31.272 23.083 3.343 1.00 0.00 C ATOM 534 O LYS A 36 -30.169 22.575 3.392 1.00 0.00 O ATOM 535 CB LYS A 36 -30.581 25.182 2.068 1.00 0.00 C ATOM 536 CG LYS A 36 -29.426 24.920 1.061 1.00 0.00 C ATOM 537 CD LYS A 36 -28.132 25.666 1.496 1.00 0.00 C ATOM 538 CE LYS A 36 -28.136 27.111 0.961 1.00 0.00 C ATOM 539 NZ LYS A 36 -26.863 27.797 1.333 1.00 0.00 N ATOM 0 H LYS A 36 -33.269 24.944 2.883 1.00 0.00 H new ATOM 0 HA LYS A 36 -31.396 23.317 1.230 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -31.126 26.081 1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -30.173 25.360 3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -29.230 23.850 0.997 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -29.724 25.250 0.066 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -28.059 25.675 2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -27.256 25.136 1.122 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -28.253 27.106 -0.123 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -28.986 27.657 1.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -26.874 28.771 0.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -26.769 27.816 2.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -26.058 27.282 0.922 1.00 0.00 H new ATOM 553 N CYS A 37 -32.185 22.898 4.289 1.00 0.00 N ATOM 554 CA CYS A 37 -31.853 22.032 5.494 1.00 0.00 C ATOM 555 C CYS A 37 -31.264 20.749 4.972 1.00 0.00 C ATOM 556 O CYS A 37 -30.379 20.129 5.525 1.00 0.00 O ATOM 557 CB CYS A 37 -33.105 21.636 6.317 1.00 0.00 C ATOM 558 SG CYS A 37 -34.434 20.792 5.420 1.00 0.00 S ATOM 0 H CYS A 37 -33.123 23.297 4.283 1.00 0.00 H new ATOM 0 HA CYS A 37 -31.182 22.601 6.137 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.784 20.992 7.136 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.518 22.540 6.765 1.00 0.00 H new ATOM 563 N ALA A 38 -31.837 20.413 3.858 1.00 0.00 N ATOM 564 CA ALA A 38 -31.412 19.192 3.176 1.00 0.00 C ATOM 565 C ALA A 38 -30.120 19.455 2.400 1.00 0.00 C ATOM 566 O ALA A 38 -29.060 19.151 2.912 1.00 0.00 O ATOM 567 CB ALA A 38 -32.591 18.784 2.283 1.00 0.00 C ATOM 0 H ALA A 38 -32.581 20.938 3.398 1.00 0.00 H new ATOM 0 HA ALA A 38 -31.176 18.377 3.860 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.339 17.873 1.741 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.471 18.607 2.901 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.802 19.582 1.572 1.00 0.00 H new ATOM 573 N ALA A 39 -30.237 19.995 1.209 1.00 0.00 N ATOM 574 CA ALA A 39 -29.029 20.299 0.370 1.00 0.00 C ATOM 575 C ALA A 39 -27.804 20.617 1.233 1.00 0.00 C ATOM 576 O ALA A 39 -26.795 19.944 1.168 1.00 0.00 O ATOM 577 CB ALA A 39 -29.338 21.497 -0.536 1.00 0.00 C ATOM 0 H ALA A 39 -31.127 20.241 0.777 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.798 19.416 -0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -28.466 21.724 -1.149 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -30.182 21.256 -1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -29.586 22.363 0.078 1.00 0.00 H new ATOM 583 N HIS A 40 -27.966 21.648 2.018 1.00 0.00 N ATOM 584 CA HIS A 40 -26.886 22.115 2.935 1.00 0.00 C ATOM 585 C HIS A 40 -26.181 20.977 3.649 1.00 0.00 C ATOM 586 O HIS A 40 -24.975 20.835 3.583 1.00 0.00 O ATOM 587 CB HIS A 40 -27.470 23.049 4.007 1.00 0.00 C ATOM 588 CG HIS A 40 -26.327 23.783 4.751 1.00 0.00 C ATOM 589 ND1 HIS A 40 -25.233 23.175 5.123 1.00 0.00 N ATOM 590 CD2 HIS A 40 -26.265 25.109 5.127 1.00 0.00 C ATOM 591 CE1 HIS A 40 -24.572 24.139 5.695 1.00 0.00 C ATOM 592 NE2 HIS A 40 -25.128 25.322 5.734 1.00 0.00 N ATOM 0 H HIS A 40 -28.823 22.199 2.063 1.00 0.00 H new ATOM 0 HA HIS A 40 -26.160 22.632 2.307 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -28.138 23.775 3.544 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -28.066 22.474 4.716 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -24.966 22.199 4.998 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -27.031 25.849 4.949 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -23.596 23.968 6.124 1.00 0.00 H new ATOM 600 N CYS A 41 -26.980 20.191 4.311 1.00 0.00 N ATOM 601 CA CYS A 41 -26.433 19.039 5.081 1.00 0.00 C ATOM 602 C CYS A 41 -25.861 17.953 4.174 1.00 0.00 C ATOM 603 O CYS A 41 -24.989 17.196 4.558 1.00 0.00 O ATOM 604 CB CYS A 41 -27.583 18.519 5.939 1.00 0.00 C ATOM 605 SG CYS A 41 -28.151 19.566 7.305 1.00 0.00 S ATOM 0 H CYS A 41 -27.994 20.296 4.353 1.00 0.00 H new ATOM 0 HA CYS A 41 -25.592 19.353 5.700 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.433 18.332 5.283 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.283 17.557 6.355 1.00 0.00 H new ATOM 610 N ILE A 42 -26.359 17.894 2.974 1.00 0.00 N ATOM 611 CA ILE A 42 -25.837 16.848 2.046 1.00 0.00 C ATOM 612 C ILE A 42 -24.411 17.242 1.647 1.00 0.00 C ATOM 613 O ILE A 42 -23.488 16.454 1.732 1.00 0.00 O ATOM 614 CB ILE A 42 -26.820 16.770 0.812 1.00 0.00 C ATOM 615 CG1 ILE A 42 -27.237 15.294 0.557 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.186 17.341 -0.483 1.00 0.00 C ATOM 617 CD1 ILE A 42 -28.671 15.242 -0.002 1.00 0.00 C ATOM 0 H ILE A 42 -27.085 18.505 2.599 1.00 0.00 H new ATOM 0 HA ILE A 42 -25.792 15.859 2.503 1.00 0.00 H new ATOM 0 HB ILE A 42 -27.691 17.377 1.061 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -26.546 14.828 -0.146 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -27.179 14.725 1.485 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -26.901 17.265 -1.302 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -25.922 18.387 -0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -25.289 16.773 -0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -28.956 14.205 -0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -29.358 15.690 0.716 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -28.716 15.795 -0.940 1.00 0.00 H new ATOM 629 N ILE A 43 -24.309 18.476 1.220 1.00 0.00 N ATOM 630 CA ILE A 43 -23.016 19.072 0.779 1.00 0.00 C ATOM 631 C ILE A 43 -21.919 18.583 1.717 1.00 0.00 C ATOM 632 O ILE A 43 -20.860 18.143 1.304 1.00 0.00 O ATOM 633 CB ILE A 43 -23.154 20.621 0.824 1.00 0.00 C ATOM 634 CG1 ILE A 43 -24.207 21.083 -0.211 1.00 0.00 C ATOM 635 CG2 ILE A 43 -21.819 21.298 0.481 1.00 0.00 C ATOM 636 CD1 ILE A 43 -24.681 22.526 0.118 1.00 0.00 C ATOM 0 H ILE A 43 -25.101 19.116 1.158 1.00 0.00 H new ATOM 0 HA ILE A 43 -22.760 18.775 -0.238 1.00 0.00 H new ATOM 0 HB ILE A 43 -23.458 20.901 1.833 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -23.781 21.051 -1.214 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -25.058 20.402 -0.205 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -21.940 22.381 0.519 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -21.060 20.992 1.201 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -21.508 21.002 -0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -25.422 22.842 -0.616 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -25.125 22.545 1.113 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -23.829 23.205 0.088 1.00 0.00 H new ATOM 648 N GLN A 44 -22.257 18.690 2.971 1.00 0.00 N ATOM 649 CA GLN A 44 -21.294 18.259 4.037 1.00 0.00 C ATOM 650 C GLN A 44 -20.739 16.870 3.678 1.00 0.00 C ATOM 651 O GLN A 44 -19.561 16.714 3.424 1.00 0.00 O ATOM 652 CB GLN A 44 -22.024 18.211 5.414 1.00 0.00 C ATOM 653 CG GLN A 44 -21.948 19.580 6.150 1.00 0.00 C ATOM 654 CD GLN A 44 -22.732 20.661 5.401 1.00 0.00 C ATOM 655 OE1 GLN A 44 -23.730 21.162 5.871 1.00 0.00 O ATOM 656 NE2 GLN A 44 -22.335 21.068 4.232 1.00 0.00 N ATOM 0 H GLN A 44 -23.149 19.053 3.308 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.470 18.970 4.104 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.068 17.935 5.264 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -21.576 17.437 6.037 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -22.345 19.474 7.160 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -20.906 19.885 6.247 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -21.498 20.666 3.809 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -22.860 21.789 3.738 1.00 0.00 H new ATOM 665 N LYS A 45 -21.640 15.920 3.664 1.00 0.00 N ATOM 666 CA LYS A 45 -21.310 14.496 3.341 1.00 0.00 C ATOM 667 C LYS A 45 -20.413 14.385 2.112 1.00 0.00 C ATOM 668 O LYS A 45 -19.572 13.511 2.055 1.00 0.00 O ATOM 669 CB LYS A 45 -22.672 13.724 3.154 1.00 0.00 C ATOM 670 CG LYS A 45 -22.932 13.299 1.686 1.00 0.00 C ATOM 671 CD LYS A 45 -24.405 12.885 1.484 1.00 0.00 C ATOM 672 CE LYS A 45 -24.537 12.215 0.099 1.00 0.00 C ATOM 673 NZ LYS A 45 -23.977 13.101 -0.964 1.00 0.00 N ATOM 0 H LYS A 45 -22.626 16.079 3.871 1.00 0.00 H new ATOM 0 HA LYS A 45 -20.740 14.049 4.155 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -22.671 12.837 3.788 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.492 14.357 3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -22.687 14.123 1.016 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -22.277 12.468 1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -24.717 12.197 2.270 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -25.056 13.757 1.547 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -24.012 11.260 0.099 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -25.585 12.003 -0.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -24.307 12.777 -1.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -24.295 14.078 -0.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -22.938 13.066 -0.933 1.00 0.00 H new ATOM 687 N ASN A 46 -20.605 15.256 1.160 1.00 0.00 N ATOM 688 CA ASN A 46 -19.759 15.205 -0.079 1.00 0.00 C ATOM 689 C ASN A 46 -18.513 16.069 -0.002 1.00 0.00 C ATOM 690 O ASN A 46 -17.592 15.868 -0.770 1.00 0.00 O ATOM 691 CB ASN A 46 -20.603 15.646 -1.286 1.00 0.00 C ATOM 692 CG ASN A 46 -21.099 14.417 -2.056 1.00 0.00 C ATOM 693 OD1 ASN A 46 -21.287 13.335 -1.536 1.00 0.00 O ATOM 694 ND2 ASN A 46 -21.334 14.526 -3.326 1.00 0.00 N ATOM 0 H ASN A 46 -21.304 15.998 1.180 1.00 0.00 H new ATOM 0 HA ASN A 46 -19.421 14.174 -0.184 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -21.452 16.241 -0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -20.009 16.282 -1.943 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -21.665 13.719 -3.854 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -21.188 15.419 -3.797 1.00 0.00 H new ATOM 701 N ASN A 47 -18.487 17.008 0.904 1.00 0.00 N ATOM 702 CA ASN A 47 -17.259 17.863 0.988 1.00 0.00 C ATOM 703 C ASN A 47 -16.307 17.077 1.859 1.00 0.00 C ATOM 704 O ASN A 47 -15.129 17.020 1.587 1.00 0.00 O ATOM 705 CB ASN A 47 -17.588 19.221 1.639 1.00 0.00 C ATOM 706 CG ASN A 47 -18.056 20.159 0.532 1.00 0.00 C ATOM 707 OD1 ASN A 47 -17.413 21.131 0.197 1.00 0.00 O ATOM 708 ND2 ASN A 47 -19.174 19.915 -0.079 1.00 0.00 N ATOM 0 H ASN A 47 -19.231 17.219 1.569 1.00 0.00 H new ATOM 0 HA ASN A 47 -16.840 18.082 0.006 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.363 19.105 2.396 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -16.710 19.628 2.141 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -19.494 20.535 -0.823 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -19.733 19.103 0.185 1.00 0.00 H new ATOM 715 N CYS A 48 -16.867 16.500 2.884 1.00 0.00 N ATOM 716 CA CYS A 48 -16.128 15.660 3.877 1.00 0.00 C ATOM 717 C CYS A 48 -15.023 14.845 3.193 1.00 0.00 C ATOM 718 O CYS A 48 -13.865 14.859 3.556 1.00 0.00 O ATOM 719 CB CYS A 48 -17.140 14.733 4.542 1.00 0.00 C ATOM 720 SG CYS A 48 -16.922 14.359 6.297 1.00 0.00 S ATOM 0 H CYS A 48 -17.864 16.581 3.086 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.646 16.296 4.619 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.129 15.172 4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.137 13.789 3.997 1.00 0.00 H new ATOM 725 N LYS A 49 -15.472 14.136 2.195 1.00 0.00 N ATOM 726 CA LYS A 49 -14.572 13.266 1.379 1.00 0.00 C ATOM 727 C LYS A 49 -13.233 13.935 1.043 1.00 0.00 C ATOM 728 O LYS A 49 -12.191 13.307 1.023 1.00 0.00 O ATOM 729 CB LYS A 49 -15.301 12.897 0.074 1.00 0.00 C ATOM 730 CG LYS A 49 -15.942 11.511 0.212 1.00 0.00 C ATOM 731 CD LYS A 49 -16.411 11.032 -1.180 1.00 0.00 C ATOM 732 CE LYS A 49 -16.453 9.498 -1.203 1.00 0.00 C ATOM 733 NZ LYS A 49 -17.742 9.043 -0.620 1.00 0.00 N ATOM 0 H LYS A 49 -16.449 14.122 1.902 1.00 0.00 H new ATOM 0 HA LYS A 49 -14.341 12.380 1.971 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.066 13.641 -0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.599 12.902 -0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.225 10.805 0.631 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -16.787 11.554 0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -17.398 11.437 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -15.734 11.400 -1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.352 9.133 -2.225 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.617 9.089 -0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.555 8.395 0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -18.277 9.866 -0.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -18.297 8.550 -1.348 1.00 0.00 H new ATOM 747 N GLY A 50 -13.294 15.209 0.790 1.00 0.00 N ATOM 748 CA GLY A 50 -12.045 15.958 0.445 1.00 0.00 C ATOM 749 C GLY A 50 -11.519 16.739 1.637 1.00 0.00 C ATOM 750 O GLY A 50 -10.935 17.793 1.482 1.00 0.00 O ATOM 0 H GLY A 50 -14.147 15.767 0.805 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -11.283 15.259 0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -12.245 16.642 -0.380 1.00 0.00 H new