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 46 ASN : amide:sc= -0.986 K(o=-0.62,f=-3.5) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -121:sc= 0.368 (180deg=-0.674) USER MOD Set 2.1: A 40 HIS : no HD1:sc= -2! C(o=-3.4!,f=-8.6!) USER MOD Set 2.2: A 44 GLN :FLIP amide:sc= -1.38 F(o=-5.7,f=-3.4) USER MOD Single : A 14 ASN :FLIP amide:sc= 0.0675 F(o=-2.3!,f=0.067) USER MOD Single : A 15 ASN : amide:sc= -1 K(o=-1,f=-3!) 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 :FLIP amide:sc= -0.684 F(o=-4.6!,f=-0.68) USER MOD Single : A 29 LYS NZ :NH3+ -138:sc= -1.87 (180deg=-3.42!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -0.0855 K(o=-0.086,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -16.820 9.090 4.264 1.00 0.00 N ATOM 156 CA GLU A 13 -17.914 8.691 3.315 1.00 0.00 C ATOM 157 C GLU A 13 -19.201 8.247 3.992 1.00 0.00 C ATOM 158 O GLU A 13 -20.279 8.431 3.472 1.00 0.00 O ATOM 159 CB GLU A 13 -17.398 7.543 2.403 1.00 0.00 C ATOM 160 CG GLU A 13 -18.257 7.438 1.108 1.00 0.00 C ATOM 161 CD GLU A 13 -17.563 8.157 -0.070 1.00 0.00 C ATOM 162 OE1 GLU A 13 -17.595 9.379 -0.056 1.00 0.00 O ATOM 163 OE2 GLU A 13 -17.039 7.451 -0.920 1.00 0.00 O ATOM 0 HA GLU A 13 -18.164 9.584 2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -16.355 7.722 2.140 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -17.432 6.598 2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -18.417 6.390 0.856 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -19.239 7.878 1.281 1.00 0.00 H new ATOM 170 N ASN A 14 -19.045 7.670 5.141 1.00 0.00 N ATOM 171 CA ASN A 14 -20.202 7.164 5.936 1.00 0.00 C ATOM 172 C ASN A 14 -20.674 8.267 6.894 1.00 0.00 C ATOM 173 O ASN A 14 -21.817 8.685 6.905 1.00 0.00 O ATOM 174 CB ASN A 14 -19.728 5.879 6.710 1.00 0.00 C ATOM 175 CG ASN A 14 -18.689 5.092 5.880 1.00 0.00 C ATOM 176 OD1 ASN A 14 -17.478 5.559 5.760 1.00 0.00 O flip ATOM 177 ND2 ASN A 14 -18.966 4.047 5.330 1.00 0.00 N flip ATOM 0 H ASN A 14 -18.137 7.520 5.581 1.00 0.00 H new ATOM 0 HA ASN A 14 -21.045 6.900 5.297 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -19.294 6.165 7.668 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -20.586 5.242 6.926 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -19.907 3.662 5.410 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -18.258 3.553 4.787 1.00 0.00 H new ATOM 184 N ASN A 15 -19.717 8.701 7.663 1.00 0.00 N ATOM 185 CA ASN A 15 -19.887 9.763 8.696 1.00 0.00 C ATOM 186 C ASN A 15 -20.691 10.904 8.122 1.00 0.00 C ATOM 187 O ASN A 15 -21.747 11.219 8.639 1.00 0.00 O ATOM 188 CB ASN A 15 -18.421 10.175 9.186 1.00 0.00 C ATOM 189 CG ASN A 15 -18.039 11.664 9.098 1.00 0.00 C ATOM 190 OD1 ASN A 15 -18.826 12.554 9.332 1.00 0.00 O ATOM 191 ND2 ASN A 15 -16.820 11.984 8.762 1.00 0.00 N ATOM 0 H ASN A 15 -18.765 8.339 7.613 1.00 0.00 H new ATOM 0 HA ASN A 15 -20.451 9.422 9.564 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -18.311 9.859 10.224 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.698 9.606 8.602 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -16.549 12.965 8.701 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -16.138 11.253 8.560 1.00 0.00 H new ATOM 198 N CYS A 16 -20.210 11.475 7.058 1.00 0.00 N ATOM 199 CA CYS A 16 -20.981 12.607 6.484 1.00 0.00 C ATOM 200 C CYS A 16 -22.203 12.185 5.676 1.00 0.00 C ATOM 201 O CYS A 16 -23.043 13.027 5.409 1.00 0.00 O ATOM 202 CB CYS A 16 -20.091 13.444 5.573 1.00 0.00 C ATOM 203 SG CYS A 16 -18.335 13.638 5.972 1.00 0.00 S ATOM 0 H CYS A 16 -19.349 11.220 6.575 1.00 0.00 H new ATOM 0 HA CYS A 16 -21.331 13.176 7.345 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -20.153 13.015 4.573 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -20.526 14.442 5.519 1.00 0.00 H new ATOM 208 N ARG A 17 -22.306 10.930 5.311 1.00 0.00 N ATOM 209 CA ARG A 17 -23.529 10.572 4.505 1.00 0.00 C ATOM 210 C ARG A 17 -24.682 10.473 5.494 1.00 0.00 C ATOM 211 O ARG A 17 -25.774 10.959 5.254 1.00 0.00 O ATOM 212 CB ARG A 17 -23.291 9.226 3.776 1.00 0.00 C ATOM 213 CG ARG A 17 -24.610 8.709 3.095 1.00 0.00 C ATOM 214 CD ARG A 17 -24.323 8.146 1.671 1.00 0.00 C ATOM 215 NE ARG A 17 -24.399 6.650 1.699 1.00 0.00 N ATOM 216 CZ ARG A 17 -25.129 5.995 0.833 1.00 0.00 C ATOM 217 NH1 ARG A 17 -24.773 6.028 -0.422 1.00 0.00 N ATOM 218 NH2 ARG A 17 -26.179 5.334 1.241 1.00 0.00 N ATOM 0 H ARG A 17 -21.648 10.178 5.515 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.751 11.317 3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -22.514 9.350 3.022 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.930 8.483 4.487 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -25.061 7.932 3.712 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -25.332 9.523 3.029 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -25.046 8.544 0.959 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -23.336 8.464 1.335 1.00 0.00 H new ATOM 0 HE ARG A 17 -23.873 6.134 2.404 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -23.946 6.554 -0.704 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -25.322 5.527 -1.121 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -26.426 5.330 2.231 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -26.752 4.822 0.570 1.00 0.00 H new ATOM 232 N LYS A 18 -24.386 9.846 6.600 1.00 0.00 N ATOM 233 CA LYS A 18 -25.420 9.687 7.653 1.00 0.00 C ATOM 234 C LYS A 18 -25.631 11.104 8.183 1.00 0.00 C ATOM 235 O LYS A 18 -26.752 11.546 8.340 1.00 0.00 O ATOM 236 CB LYS A 18 -24.888 8.756 8.761 1.00 0.00 C ATOM 237 CG LYS A 18 -25.705 7.447 8.763 1.00 0.00 C ATOM 238 CD LYS A 18 -25.414 6.650 10.055 1.00 0.00 C ATOM 239 CE LYS A 18 -24.283 5.634 9.809 1.00 0.00 C ATOM 240 NZ LYS A 18 -24.868 4.336 9.376 1.00 0.00 N ATOM 0 H LYS A 18 -23.476 9.440 6.816 1.00 0.00 H new ATOM 0 HA LYS A 18 -26.347 9.245 7.288 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -23.833 8.539 8.594 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.963 9.247 9.731 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -26.769 7.672 8.695 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -25.450 6.847 7.889 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -25.132 7.333 10.856 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -26.315 6.131 10.381 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -23.601 6.010 9.046 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -23.699 5.496 10.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -24.105 3.649 9.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -25.502 3.976 10.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -25.407 4.474 8.497 1.00 0.00 H new ATOM 254 N LYS A 19 -24.542 11.786 8.445 1.00 0.00 N ATOM 255 CA LYS A 19 -24.639 13.188 8.962 1.00 0.00 C ATOM 256 C LYS A 19 -25.656 13.968 8.124 1.00 0.00 C ATOM 257 O LYS A 19 -26.576 14.526 8.674 1.00 0.00 O ATOM 258 CB LYS A 19 -23.245 13.849 8.884 1.00 0.00 C ATOM 259 CG LYS A 19 -23.051 15.139 9.724 1.00 0.00 C ATOM 260 CD LYS A 19 -23.736 15.132 11.123 1.00 0.00 C ATOM 261 CE LYS A 19 -22.988 14.200 12.114 1.00 0.00 C ATOM 262 NZ LYS A 19 -21.986 14.973 12.912 1.00 0.00 N ATOM 0 H LYS A 19 -23.592 11.434 8.324 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.973 13.187 10.000 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -22.501 13.118 9.201 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -23.035 14.085 7.841 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -21.983 15.306 9.862 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -23.435 15.985 9.154 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -23.761 16.146 11.523 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -24.770 14.803 11.022 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -23.704 13.723 12.783 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -22.486 13.404 11.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.496 14.332 13.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -21.292 15.408 12.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -22.472 15.717 13.452 1.00 0.00 H new ATOM 276 N TYR A 20 -25.515 13.998 6.825 1.00 0.00 N ATOM 277 CA TYR A 20 -26.505 14.763 5.984 1.00 0.00 C ATOM 278 C TYR A 20 -27.957 14.349 6.301 1.00 0.00 C ATOM 279 O TYR A 20 -28.891 15.116 6.170 1.00 0.00 O ATOM 280 CB TYR A 20 -26.134 14.509 4.487 1.00 0.00 C ATOM 281 CG TYR A 20 -27.352 14.305 3.568 1.00 0.00 C ATOM 282 CD1 TYR A 20 -28.299 15.295 3.395 1.00 0.00 C ATOM 283 CD2 TYR A 20 -27.507 13.112 2.892 1.00 0.00 C ATOM 284 CE1 TYR A 20 -29.375 15.091 2.558 1.00 0.00 C ATOM 285 CE2 TYR A 20 -28.587 12.918 2.055 1.00 0.00 C ATOM 286 CZ TYR A 20 -29.527 13.908 1.885 1.00 0.00 C ATOM 287 OH TYR A 20 -30.609 13.738 1.049 1.00 0.00 O ATOM 0 H TYR A 20 -24.769 13.534 6.307 1.00 0.00 H new ATOM 0 HA TYR A 20 -26.451 15.829 6.205 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -25.551 15.353 4.119 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -25.494 13.629 4.426 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -28.196 16.234 3.918 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.778 12.325 3.019 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -30.108 15.874 2.431 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.695 11.981 1.529 1.00 0.00 H new ATOM 0 HH TYR A 20 -30.573 12.846 0.645 1.00 0.00 H new ATOM 297 N ASP A 21 -28.096 13.131 6.729 1.00 0.00 N ATOM 298 CA ASP A 21 -29.433 12.571 7.077 1.00 0.00 C ATOM 299 C ASP A 21 -29.726 12.732 8.571 1.00 0.00 C ATOM 300 O ASP A 21 -30.853 12.591 9.005 1.00 0.00 O ATOM 301 CB ASP A 21 -29.412 11.105 6.665 1.00 0.00 C ATOM 302 CG ASP A 21 -30.116 10.973 5.309 1.00 0.00 C ATOM 303 OD1 ASP A 21 -29.436 11.198 4.322 1.00 0.00 O ATOM 304 OD2 ASP A 21 -31.294 10.657 5.324 1.00 0.00 O ATOM 0 H ASP A 21 -27.321 12.481 6.857 1.00 0.00 H new ATOM 0 HA ASP A 21 -30.228 13.104 6.555 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -28.385 10.745 6.596 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -29.914 10.493 7.414 1.00 0.00 H new ATOM 309 N LEU A 22 -28.699 13.022 9.320 1.00 0.00 N ATOM 310 CA LEU A 22 -28.819 13.221 10.802 1.00 0.00 C ATOM 311 C LEU A 22 -28.589 14.710 11.123 1.00 0.00 C ATOM 312 O LEU A 22 -28.590 15.103 12.272 1.00 0.00 O ATOM 313 CB LEU A 22 -27.755 12.369 11.527 1.00 0.00 C ATOM 314 CG LEU A 22 -27.916 10.859 11.203 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.724 10.080 11.805 1.00 0.00 C ATOM 316 CD2 LEU A 22 -29.232 10.335 11.809 1.00 0.00 C ATOM 0 H LEU A 22 -27.751 13.134 8.960 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.811 12.916 11.137 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.759 12.701 11.233 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -27.837 12.522 12.603 1.00 0.00 H new ATOM 0 HG LEU A 22 -27.938 10.719 10.122 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -26.832 9.019 11.580 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.793 10.449 11.374 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -26.705 10.222 12.886 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -29.342 9.275 11.580 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -29.215 10.472 12.890 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -30.072 10.886 11.387 1.00 0.00 H new ATOM 328 N CYS A 23 -28.396 15.483 10.084 1.00 0.00 N ATOM 329 CA CYS A 23 -28.156 16.958 10.194 1.00 0.00 C ATOM 330 C CYS A 23 -29.371 17.734 9.703 1.00 0.00 C ATOM 331 O CYS A 23 -29.612 18.832 10.168 1.00 0.00 O ATOM 332 CB CYS A 23 -26.924 17.353 9.337 1.00 0.00 C ATOM 333 SG CYS A 23 -26.806 19.026 8.646 1.00 0.00 S ATOM 0 H CYS A 23 -28.395 15.138 9.124 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.975 17.201 11.241 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -26.037 17.191 9.949 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.869 16.652 8.504 1.00 0.00 H new ATOM 338 N ILE A 24 -30.111 17.167 8.780 1.00 0.00 N ATOM 339 CA ILE A 24 -31.304 17.914 8.290 1.00 0.00 C ATOM 340 C ILE A 24 -32.350 18.019 9.414 1.00 0.00 C ATOM 341 O ILE A 24 -33.279 17.253 9.586 1.00 0.00 O ATOM 342 CB ILE A 24 -31.842 17.173 6.991 1.00 0.00 C ATOM 343 CG1 ILE A 24 -31.222 17.935 5.806 1.00 0.00 C ATOM 344 CG2 ILE A 24 -33.359 17.315 6.793 1.00 0.00 C ATOM 345 CD1 ILE A 24 -31.229 17.090 4.524 1.00 0.00 C ATOM 0 H ILE A 24 -29.947 16.252 8.359 1.00 0.00 H new ATOM 0 HA ILE A 24 -31.056 18.939 8.014 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.595 16.115 7.073 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -31.776 18.858 5.637 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -30.198 18.218 6.050 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.659 16.786 5.889 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.879 16.890 7.651 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.616 18.370 6.698 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -30.784 17.661 3.709 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -30.653 16.179 4.686 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -32.255 16.829 4.266 1.00 0.00 H new ATOM 357 N ARG A 25 -32.120 19.025 10.203 1.00 0.00 N ATOM 358 CA ARG A 25 -32.978 19.367 11.357 1.00 0.00 C ATOM 359 C ARG A 25 -33.822 20.518 10.838 1.00 0.00 C ATOM 360 O ARG A 25 -33.903 21.550 11.477 1.00 0.00 O ATOM 361 CB ARG A 25 -32.080 19.805 12.537 1.00 0.00 C ATOM 362 CG ARG A 25 -31.870 18.614 13.505 1.00 0.00 C ATOM 363 CD ARG A 25 -31.175 17.418 12.812 1.00 0.00 C ATOM 364 NE ARG A 25 -32.202 16.533 12.175 1.00 0.00 N ATOM 365 CZ ARG A 25 -32.404 15.338 12.660 1.00 0.00 C ATOM 366 NH1 ARG A 25 -32.750 15.233 13.911 1.00 0.00 N ATOM 367 NH2 ARG A 25 -32.255 14.299 11.890 1.00 0.00 N ATOM 0 H ARG A 25 -31.327 19.655 10.083 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.593 18.544 11.722 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.118 20.156 12.163 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -32.540 20.639 13.066 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -31.270 18.939 14.355 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -32.834 18.294 13.900 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -30.475 17.779 12.058 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -30.595 16.851 13.540 1.00 0.00 H new ATOM 0 HE ARG A 25 -32.738 16.861 11.371 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -32.856 16.071 14.483 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -32.915 14.313 14.319 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -31.982 14.422 10.915 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -32.411 13.362 12.262 1.00 0.00 H new ATOM 381 N CYS A 26 -34.443 20.322 9.696 1.00 0.00 N ATOM 382 CA CYS A 26 -35.301 21.415 9.112 1.00 0.00 C ATOM 383 C CYS A 26 -36.447 21.851 10.028 1.00 0.00 C ATOM 384 O CYS A 26 -37.311 22.616 9.643 1.00 0.00 O ATOM 385 CB CYS A 26 -35.927 20.989 7.816 1.00 0.00 C ATOM 386 SG CYS A 26 -34.833 20.254 6.576 1.00 0.00 S ATOM 0 H CYS A 26 -34.396 19.464 9.146 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.614 22.249 8.971 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.715 20.270 8.041 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.408 21.860 7.370 1.00 0.00 H new ATOM 391 N GLN A 27 -36.422 21.339 11.225 1.00 0.00 N ATOM 392 CA GLN A 27 -37.458 21.671 12.202 1.00 0.00 C ATOM 393 C GLN A 27 -36.719 22.562 13.220 1.00 0.00 C ATOM 394 O GLN A 27 -35.954 23.418 12.830 1.00 0.00 O ATOM 395 CB GLN A 27 -37.997 20.340 12.824 1.00 0.00 C ATOM 396 CG GLN A 27 -36.852 19.413 13.336 1.00 0.00 C ATOM 397 CD GLN A 27 -36.529 18.346 12.292 1.00 0.00 C ATOM 398 OE1 GLN A 27 -36.605 18.641 11.030 1.00 0.00 O flip ATOM 399 NE2 GLN A 27 -36.198 17.228 12.611 1.00 0.00 N flip ATOM 0 H GLN A 27 -35.708 20.693 11.561 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.330 22.187 11.799 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -38.667 20.575 13.651 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -38.586 19.806 12.078 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -35.962 20.006 13.548 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.149 18.939 14.271 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -36.133 16.977 13.598 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -35.984 16.535 11.894 1.00 0.00 H new ATOM 408 N GLY A 28 -36.970 22.328 14.478 1.00 0.00 N ATOM 409 CA GLY A 28 -36.356 23.071 15.625 1.00 0.00 C ATOM 410 C GLY A 28 -35.296 24.137 15.330 1.00 0.00 C ATOM 411 O GLY A 28 -35.562 25.302 15.549 1.00 0.00 O ATOM 0 H GLY A 28 -37.621 21.602 14.778 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -37.163 23.552 16.177 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -35.908 22.335 16.293 1.00 0.00 H new ATOM 415 N LYS A 29 -34.138 23.765 14.846 1.00 0.00 N ATOM 416 CA LYS A 29 -33.105 24.819 14.575 1.00 0.00 C ATOM 417 C LYS A 29 -33.156 25.408 13.152 1.00 0.00 C ATOM 418 O LYS A 29 -32.607 26.464 12.910 1.00 0.00 O ATOM 419 CB LYS A 29 -31.724 24.181 14.892 1.00 0.00 C ATOM 420 CG LYS A 29 -31.202 23.389 13.690 1.00 0.00 C ATOM 421 CD LYS A 29 -29.943 22.541 14.017 1.00 0.00 C ATOM 422 CE LYS A 29 -28.857 23.351 14.774 1.00 0.00 C ATOM 423 NZ LYS A 29 -28.791 24.770 14.308 1.00 0.00 N ATOM 0 H LYS A 29 -33.865 22.806 14.631 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.302 25.682 15.211 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -31.010 24.961 15.157 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -31.812 23.523 15.756 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -31.991 22.731 13.326 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -30.966 24.081 12.882 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -30.235 21.681 14.620 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -29.521 22.152 13.090 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -29.068 23.330 15.843 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -27.886 22.877 14.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -27.796 25.061 14.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -29.258 24.854 13.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -29.272 25.384 14.996 1.00 0.00 H new ATOM 437 N TRP A 30 -33.799 24.737 12.233 1.00 0.00 N ATOM 438 CA TRP A 30 -33.893 25.269 10.830 1.00 0.00 C ATOM 439 C TRP A 30 -35.392 25.574 10.630 1.00 0.00 C ATOM 440 O TRP A 30 -35.943 25.439 9.553 1.00 0.00 O ATOM 441 CB TRP A 30 -33.448 24.222 9.779 1.00 0.00 C ATOM 442 CG TRP A 30 -31.933 24.066 9.696 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.167 23.361 10.554 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.047 24.575 8.796 1.00 0.00 C ATOM 445 NE1 TRP A 30 -29.892 23.393 10.267 1.00 0.00 N ATOM 446 CE2 TRP A 30 -29.781 24.133 9.193 1.00 0.00 C ATOM 447 CE3 TRP A 30 -31.197 25.361 7.677 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -28.666 24.507 8.447 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.094 25.731 6.940 1.00 0.00 C ATOM 450 CH2 TRP A 30 -28.825 25.312 7.317 1.00 0.00 C ATOM 0 H TRP A 30 -34.265 23.843 12.388 1.00 0.00 H new ATOM 0 HA TRP A 30 -33.245 26.136 10.700 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -33.894 23.258 10.024 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -33.832 24.512 8.801 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -31.569 22.821 11.398 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.137 22.934 10.777 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -32.181 25.688 7.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -27.681 24.175 8.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -30.217 26.351 6.064 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -27.963 25.608 6.738 1.00 0.00 H new ATOM 461 N ALA A 31 -36.024 25.994 11.693 1.00 0.00 N ATOM 462 CA ALA A 31 -37.476 26.322 11.656 1.00 0.00 C ATOM 463 C ALA A 31 -37.779 27.530 10.783 1.00 0.00 C ATOM 464 O ALA A 31 -37.918 28.652 11.231 1.00 0.00 O ATOM 465 CB ALA A 31 -37.935 26.547 13.110 1.00 0.00 C ATOM 0 H ALA A 31 -35.584 26.126 12.604 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.025 25.496 11.204 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -38.997 26.790 13.123 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -37.763 25.640 13.690 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -37.369 27.370 13.547 1.00 0.00 H new ATOM 471 N GLY A 32 -37.863 27.207 9.523 1.00 0.00 N ATOM 472 CA GLY A 32 -38.159 28.254 8.495 1.00 0.00 C ATOM 473 C GLY A 32 -36.955 28.488 7.614 1.00 0.00 C ATOM 474 O GLY A 32 -36.902 29.400 6.814 1.00 0.00 O ATOM 0 H GLY A 32 -37.740 26.263 9.156 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.008 27.944 7.886 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -38.443 29.184 8.987 1.00 0.00 H new ATOM 478 N LYS A 33 -36.022 27.608 7.820 1.00 0.00 N ATOM 479 CA LYS A 33 -34.736 27.597 7.087 1.00 0.00 C ATOM 480 C LYS A 33 -34.826 26.344 6.202 1.00 0.00 C ATOM 481 O LYS A 33 -33.828 25.827 5.742 1.00 0.00 O ATOM 482 CB LYS A 33 -33.601 27.502 8.142 1.00 0.00 C ATOM 483 CG LYS A 33 -33.738 28.606 9.214 1.00 0.00 C ATOM 484 CD LYS A 33 -33.679 29.995 8.540 1.00 0.00 C ATOM 485 CE LYS A 33 -32.895 30.976 9.417 1.00 0.00 C ATOM 486 NZ LYS A 33 -32.505 32.148 8.591 1.00 0.00 N ATOM 0 H LYS A 33 -36.107 26.857 8.505 1.00 0.00 H new ATOM 0 HA LYS A 33 -34.537 28.479 6.479 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -33.627 26.523 8.620 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -32.634 27.590 7.648 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -34.680 28.491 9.750 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -32.939 28.514 9.950 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -33.206 29.913 7.562 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -34.689 30.370 8.375 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -33.504 31.296 10.263 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -32.009 30.491 9.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -31.971 32.823 9.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -31.911 31.832 7.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -33.359 32.611 8.220 1.00 0.00 H new ATOM 500 N ARG A 34 -36.033 25.878 5.972 1.00 0.00 N ATOM 501 CA ARG A 34 -36.198 24.657 5.122 1.00 0.00 C ATOM 502 C ARG A 34 -35.629 24.943 3.726 1.00 0.00 C ATOM 503 O ARG A 34 -35.536 26.086 3.321 1.00 0.00 O ATOM 504 CB ARG A 34 -37.710 24.286 5.021 1.00 0.00 C ATOM 505 CG ARG A 34 -37.937 22.977 4.182 1.00 0.00 C ATOM 506 CD ARG A 34 -37.084 21.822 4.774 1.00 0.00 C ATOM 507 NE ARG A 34 -37.210 20.521 4.049 1.00 0.00 N ATOM 508 CZ ARG A 34 -38.035 20.354 3.059 1.00 0.00 C ATOM 509 NH1 ARG A 34 -37.640 20.654 1.854 1.00 0.00 N ATOM 510 NH2 ARG A 34 -39.219 19.889 3.328 1.00 0.00 N ATOM 0 H ARG A 34 -36.897 26.284 6.330 1.00 0.00 H new ATOM 0 HA ARG A 34 -35.663 23.819 5.568 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -38.118 24.151 6.023 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -38.256 25.110 4.563 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -38.992 22.705 4.193 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -37.662 23.148 3.141 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.037 22.124 4.773 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -37.371 21.672 5.815 1.00 0.00 H new ATOM 0 HE ARG A 34 -36.628 19.736 4.342 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -36.698 21.013 1.701 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -38.273 20.530 1.064 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -39.474 19.668 4.291 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -39.893 19.745 2.576 1.00 0.00 H new ATOM 524 N GLY A 35 -35.235 23.924 3.004 1.00 0.00 N ATOM 525 CA GLY A 35 -34.667 24.158 1.631 1.00 0.00 C ATOM 526 C GLY A 35 -33.171 24.380 1.835 1.00 0.00 C ATOM 527 O GLY A 35 -32.319 23.810 1.176 1.00 0.00 O ATOM 0 H GLY A 35 -35.279 22.948 3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -34.851 23.303 0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.130 25.024 1.158 1.00 0.00 H new ATOM 531 N LYS A 36 -32.921 25.228 2.797 1.00 0.00 N ATOM 532 CA LYS A 36 -31.536 25.585 3.166 1.00 0.00 C ATOM 533 C LYS A 36 -31.046 24.464 4.088 1.00 0.00 C ATOM 534 O LYS A 36 -29.946 23.998 3.856 1.00 0.00 O ATOM 535 CB LYS A 36 -31.573 26.959 3.870 1.00 0.00 C ATOM 536 CG LYS A 36 -30.184 27.626 3.781 1.00 0.00 C ATOM 537 CD LYS A 36 -30.130 28.823 4.756 1.00 0.00 C ATOM 538 CE LYS A 36 -28.673 29.294 4.902 1.00 0.00 C ATOM 539 NZ LYS A 36 -28.504 30.057 6.169 1.00 0.00 N ATOM 0 H LYS A 36 -33.640 25.694 3.350 1.00 0.00 H new ATOM 0 HA LYS A 36 -30.860 25.673 2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -32.324 27.597 3.404 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -31.862 26.836 4.914 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -29.405 26.905 4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -29.994 27.963 2.762 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -30.752 29.637 4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -30.530 28.534 5.728 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -28.003 28.434 4.894 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -28.399 29.920 4.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -27.516 30.370 6.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -29.131 30.887 6.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -28.747 29.448 6.976 1.00 0.00 H new ATOM 553 N CYS A 37 -31.830 24.062 5.078 1.00 0.00 N ATOM 554 CA CYS A 37 -31.397 22.952 6.009 1.00 0.00 C ATOM 555 C CYS A 37 -30.815 21.853 5.135 1.00 0.00 C ATOM 556 O CYS A 37 -29.729 21.330 5.299 1.00 0.00 O ATOM 557 CB CYS A 37 -32.618 22.365 6.776 1.00 0.00 C ATOM 558 SG CYS A 37 -33.969 21.855 5.686 1.00 0.00 S ATOM 0 H CYS A 37 -32.749 24.455 5.280 1.00 0.00 H new ATOM 0 HA CYS A 37 -30.680 23.333 6.736 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.291 21.507 7.364 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -32.989 23.110 7.479 1.00 0.00 H new ATOM 563 N ALA A 38 -31.662 21.577 4.191 1.00 0.00 N ATOM 564 CA ALA A 38 -31.382 20.545 3.185 1.00 0.00 C ATOM 565 C ALA A 38 -30.031 20.761 2.513 1.00 0.00 C ATOM 566 O ALA A 38 -29.101 20.039 2.814 1.00 0.00 O ATOM 567 CB ALA A 38 -32.541 20.586 2.188 1.00 0.00 C ATOM 0 H ALA A 38 -32.562 22.043 4.079 1.00 0.00 H new ATOM 0 HA ALA A 38 -31.312 19.560 3.646 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.382 19.835 1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.476 20.379 2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.592 21.574 1.729 1.00 0.00 H new ATOM 573 N ALA A 39 -29.976 21.726 1.626 1.00 0.00 N ATOM 574 CA ALA A 39 -28.712 22.058 0.894 1.00 0.00 C ATOM 575 C ALA A 39 -27.510 21.943 1.828 1.00 0.00 C ATOM 576 O ALA A 39 -26.571 21.211 1.585 1.00 0.00 O ATOM 577 CB ALA A 39 -28.796 23.475 0.383 1.00 0.00 C ATOM 0 H ALA A 39 -30.773 22.311 1.373 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.590 21.360 0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -27.879 23.724 -0.151 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -29.646 23.568 -0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -28.923 24.158 1.223 1.00 0.00 H new ATOM 583 N HIS A 40 -27.637 22.713 2.876 1.00 0.00 N ATOM 584 CA HIS A 40 -26.593 22.770 3.930 1.00 0.00 C ATOM 585 C HIS A 40 -26.057 21.394 4.263 1.00 0.00 C ATOM 586 O HIS A 40 -24.891 21.111 4.080 1.00 0.00 O ATOM 587 CB HIS A 40 -27.172 23.383 5.209 1.00 0.00 C ATOM 588 CG HIS A 40 -26.027 23.571 6.229 1.00 0.00 C ATOM 589 ND1 HIS A 40 -25.344 22.566 6.707 1.00 0.00 N ATOM 590 CD2 HIS A 40 -25.557 24.748 6.771 1.00 0.00 C ATOM 591 CE1 HIS A 40 -24.506 23.168 7.503 1.00 0.00 C ATOM 592 NE2 HIS A 40 -24.577 24.472 7.591 1.00 0.00 N ATOM 0 H HIS A 40 -28.441 23.317 3.045 1.00 0.00 H new ATOM 0 HA HIS A 40 -25.779 23.383 3.544 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -27.644 24.341 4.989 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -27.944 22.735 5.623 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -25.936 25.736 6.554 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -23.777 22.609 8.071 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -24.013 25.109 8.154 1.00 0.00 H new ATOM 600 N CYS A 41 -26.949 20.571 4.736 1.00 0.00 N ATOM 601 CA CYS A 41 -26.556 19.179 5.129 1.00 0.00 C ATOM 602 C CYS A 41 -26.052 18.395 3.925 1.00 0.00 C ATOM 603 O CYS A 41 -25.044 17.722 3.951 1.00 0.00 O ATOM 604 CB CYS A 41 -27.801 18.566 5.746 1.00 0.00 C ATOM 605 SG CYS A 41 -28.344 19.222 7.346 1.00 0.00 S ATOM 0 H CYS A 41 -27.935 20.797 4.870 1.00 0.00 H new ATOM 0 HA CYS A 41 -25.730 19.168 5.840 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.621 18.683 5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.629 17.496 5.861 1.00 0.00 H new ATOM 610 N ILE A 42 -26.790 18.507 2.871 1.00 0.00 N ATOM 611 CA ILE A 42 -26.449 17.811 1.602 1.00 0.00 C ATOM 612 C ILE A 42 -24.957 18.006 1.235 1.00 0.00 C ATOM 613 O ILE A 42 -24.204 17.065 1.044 1.00 0.00 O ATOM 614 CB ILE A 42 -27.432 18.400 0.561 1.00 0.00 C ATOM 615 CG1 ILE A 42 -28.732 17.574 0.477 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.774 18.610 -0.792 1.00 0.00 C ATOM 617 CD1 ILE A 42 -28.509 16.227 -0.234 1.00 0.00 C ATOM 0 H ILE A 42 -27.642 19.067 2.829 1.00 0.00 H new ATOM 0 HA ILE A 42 -26.559 16.728 1.664 1.00 0.00 H new ATOM 0 HB ILE A 42 -27.719 19.392 0.909 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -29.115 17.396 1.482 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -29.492 18.145 -0.057 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -27.501 19.024 -1.490 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -25.938 19.301 -0.687 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -26.410 17.655 -1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -29.449 15.676 -0.272 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -28.151 16.406 -1.248 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -27.769 15.644 0.314 1.00 0.00 H new ATOM 629 N ILE A 43 -24.605 19.263 1.153 1.00 0.00 N ATOM 630 CA ILE A 43 -23.219 19.679 0.812 1.00 0.00 C ATOM 631 C ILE A 43 -22.217 18.941 1.690 1.00 0.00 C ATOM 632 O ILE A 43 -21.065 18.809 1.323 1.00 0.00 O ATOM 633 CB ILE A 43 -23.085 21.207 1.026 1.00 0.00 C ATOM 634 CG1 ILE A 43 -24.070 21.975 0.109 1.00 0.00 C ATOM 635 CG2 ILE A 43 -21.652 21.688 0.702 1.00 0.00 C ATOM 636 CD1 ILE A 43 -24.457 23.287 0.813 1.00 0.00 C ATOM 0 H ILE A 43 -25.245 20.040 1.314 1.00 0.00 H new ATOM 0 HA ILE A 43 -23.012 19.434 -0.230 1.00 0.00 H new ATOM 0 HB ILE A 43 -23.313 21.407 2.073 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -23.608 22.183 -0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -24.957 21.372 -0.086 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -21.585 22.764 0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -20.942 21.180 1.354 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -21.418 21.459 -0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -25.151 23.846 0.185 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -24.932 23.061 1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -23.562 23.885 0.986 1.00 0.00 H new ATOM 648 N GLN A 44 -22.658 18.461 2.819 1.00 0.00 N ATOM 649 CA GLN A 44 -21.670 17.744 3.683 1.00 0.00 C ATOM 650 C GLN A 44 -21.366 16.380 3.029 1.00 0.00 C ATOM 651 O GLN A 44 -20.221 16.098 2.736 1.00 0.00 O ATOM 652 CB GLN A 44 -22.262 17.572 5.139 1.00 0.00 C ATOM 653 CG GLN A 44 -21.879 18.788 6.053 1.00 0.00 C ATOM 654 CD GLN A 44 -22.663 20.053 5.672 1.00 0.00 C ATOM 655 OE1 GLN A 44 -22.418 20.624 4.534 1.00 0.00 O flip ATOM 656 NE2 GLN A 44 -23.507 20.539 6.401 1.00 0.00 N flip ATOM 0 H GLN A 44 -23.613 18.526 3.172 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.744 18.312 3.772 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.347 17.481 5.085 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -21.887 16.649 5.581 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -22.077 18.537 7.095 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -20.810 18.983 5.970 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -23.715 20.105 7.300 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -24.007 21.380 6.113 1.00 0.00 H new ATOM 665 N LYS A 45 -22.373 15.573 2.802 1.00 0.00 N ATOM 666 CA LYS A 45 -22.168 14.227 2.168 1.00 0.00 C ATOM 667 C LYS A 45 -21.349 14.342 0.892 1.00 0.00 C ATOM 668 O LYS A 45 -20.692 13.397 0.513 1.00 0.00 O ATOM 669 CB LYS A 45 -23.573 13.583 1.871 1.00 0.00 C ATOM 670 CG LYS A 45 -24.036 13.820 0.401 1.00 0.00 C ATOM 671 CD LYS A 45 -25.461 13.288 0.163 1.00 0.00 C ATOM 672 CE LYS A 45 -25.473 11.737 0.198 1.00 0.00 C ATOM 673 NZ LYS A 45 -26.153 11.191 -1.011 1.00 0.00 N ATOM 0 H LYS A 45 -23.343 15.790 3.031 1.00 0.00 H new ATOM 0 HA LYS A 45 -21.612 13.589 2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -23.527 12.512 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -24.313 14.000 2.554 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.003 14.886 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.344 13.328 -0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -26.134 13.680 0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -25.831 13.639 -0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -24.451 11.361 0.248 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -25.984 11.392 1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -26.152 10.152 -0.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -27.134 11.535 -1.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -25.648 11.505 -1.865 1.00 0.00 H new ATOM 687 N ASN A 46 -21.397 15.479 0.246 1.00 0.00 N ATOM 688 CA ASN A 46 -20.593 15.606 -1.006 1.00 0.00 C ATOM 689 C ASN A 46 -19.224 16.155 -0.619 1.00 0.00 C ATOM 690 O ASN A 46 -18.228 15.517 -0.894 1.00 0.00 O ATOM 691 CB ASN A 46 -21.314 16.551 -1.988 1.00 0.00 C ATOM 692 CG ASN A 46 -22.382 15.734 -2.731 1.00 0.00 C ATOM 693 OD1 ASN A 46 -22.182 15.268 -3.834 1.00 0.00 O ATOM 694 ND2 ASN A 46 -23.537 15.525 -2.175 1.00 0.00 N ATOM 0 H ASN A 46 -21.938 16.299 0.519 1.00 0.00 H new ATOM 0 HA ASN A 46 -20.475 14.642 -1.500 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -21.773 17.381 -1.451 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -20.604 16.982 -2.694 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -24.248 14.981 -2.665 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -23.733 15.904 -1.249 1.00 0.00 H new ATOM 701 N ASN A 47 -19.192 17.306 0.008 1.00 0.00 N ATOM 702 CA ASN A 47 -17.877 17.911 0.427 1.00 0.00 C ATOM 703 C ASN A 47 -16.957 16.827 1.008 1.00 0.00 C ATOM 704 O ASN A 47 -15.780 16.775 0.715 1.00 0.00 O ATOM 705 CB ASN A 47 -18.135 18.996 1.480 1.00 0.00 C ATOM 706 CG ASN A 47 -16.829 19.677 1.919 1.00 0.00 C ATOM 707 OD1 ASN A 47 -15.761 19.511 1.368 1.00 0.00 O ATOM 708 ND2 ASN A 47 -16.890 20.477 2.941 1.00 0.00 N ATOM 0 H ASN A 47 -20.016 17.856 0.250 1.00 0.00 H new ATOM 0 HA ASN A 47 -17.389 18.353 -0.442 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.818 19.743 1.075 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -18.625 18.554 2.347 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -16.049 20.953 3.267 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -17.779 20.629 3.417 1.00 0.00 H new ATOM 715 N CYS A 48 -17.553 15.994 1.827 1.00 0.00 N ATOM 716 CA CYS A 48 -16.820 14.861 2.491 1.00 0.00 C ATOM 717 C CYS A 48 -15.859 14.197 1.499 1.00 0.00 C ATOM 718 O CYS A 48 -14.681 14.004 1.747 1.00 0.00 O ATOM 719 CB CYS A 48 -17.834 13.825 2.980 1.00 0.00 C ATOM 720 SG CYS A 48 -17.388 12.787 4.396 1.00 0.00 S ATOM 0 H CYS A 48 -18.542 16.051 2.071 1.00 0.00 H new ATOM 0 HA CYS A 48 -16.248 15.252 3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.754 14.353 3.232 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -18.064 13.165 2.144 1.00 0.00 H new ATOM 725 N LYS A 49 -16.449 13.864 0.380 1.00 0.00 N ATOM 726 CA LYS A 49 -15.697 13.200 -0.736 1.00 0.00 C ATOM 727 C LYS A 49 -14.389 13.922 -1.106 1.00 0.00 C ATOM 728 O LYS A 49 -13.464 13.303 -1.587 1.00 0.00 O ATOM 729 CB LYS A 49 -16.584 13.134 -2.001 1.00 0.00 C ATOM 730 CG LYS A 49 -17.940 12.455 -1.717 1.00 0.00 C ATOM 731 CD LYS A 49 -18.900 12.757 -2.894 1.00 0.00 C ATOM 732 CE LYS A 49 -20.182 11.910 -2.756 1.00 0.00 C ATOM 733 NZ LYS A 49 -21.379 12.678 -3.209 1.00 0.00 N ATOM 0 H LYS A 49 -17.437 14.026 0.186 1.00 0.00 H new ATOM 0 HA LYS A 49 -15.439 12.204 -0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.755 14.142 -2.378 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.060 12.586 -2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.808 11.379 -1.603 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.360 12.825 -0.782 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -19.153 13.817 -2.905 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.408 12.537 -3.842 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -20.085 10.998 -3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -20.312 11.606 -1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -22.060 12.752 -2.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -21.088 13.631 -3.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -21.824 12.187 -4.010 1.00 0.00 H new ATOM 747 N GLY A 50 -14.332 15.207 -0.886 1.00 0.00 N ATOM 748 CA GLY A 50 -13.091 15.988 -1.220 1.00 0.00 C ATOM 749 C GLY A 50 -12.358 16.444 0.042 1.00 0.00 C ATOM 750 O GLY A 50 -11.401 17.189 -0.024 1.00 0.00 O ATOM 0 H GLY A 50 -15.092 15.759 -0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.426 15.373 -1.826 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.358 16.857 -1.821 1.00 0.00 H new