USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=4 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 40 HIS : no HE2:sc= -1.13! C(o=-9.9!,f=-14!) USER MOD Set 1.2: A 44 GLN : amide:sc= -8.8! C(o=-9.9!,f=-6.1!) USER MOD Single : A 14 ASN : amide:sc= -0.998 K(o=-1,f=-0.2) USER MOD Single : A 15 ASN : amide:sc= -1.61 K(o=-1.6,f=-13!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 150:sc= -0.0795 (180deg=-1.1) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -5.08! K(o=-5.1!,f=-0.44) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -122:sc= 0.227 (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 46 ASN : amide:sc= -0.0408 X(o=-0.041,f=-0.51) USER MOD Single : A 47 ASN : amide:sc= -1.13 K(o=-1.1,f=-2.9) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -15.478 9.747 5.515 1.00 0.00 N ATOM 156 CA GLU A 13 -16.518 10.418 4.668 1.00 0.00 C ATOM 157 C GLU A 13 -17.878 10.054 5.263 1.00 0.00 C ATOM 158 O GLU A 13 -18.774 10.869 5.394 1.00 0.00 O ATOM 159 CB GLU A 13 -16.417 9.881 3.222 1.00 0.00 C ATOM 160 CG GLU A 13 -17.493 10.480 2.256 1.00 0.00 C ATOM 161 CD GLU A 13 -18.958 10.044 2.548 1.00 0.00 C ATOM 162 OE1 GLU A 13 -19.151 8.869 2.847 1.00 0.00 O ATOM 163 OE2 GLU A 13 -19.805 10.923 2.450 1.00 0.00 O ATOM 0 HA GLU A 13 -16.381 11.499 4.649 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.425 10.102 2.829 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -16.519 8.796 3.238 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -17.437 11.567 2.305 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -17.242 10.193 1.235 1.00 0.00 H new ATOM 170 N ASN A 14 -18.003 8.798 5.598 1.00 0.00 N ATOM 171 CA ASN A 14 -19.274 8.286 6.197 1.00 0.00 C ATOM 172 C ASN A 14 -19.708 9.195 7.340 1.00 0.00 C ATOM 173 O ASN A 14 -20.882 9.455 7.510 1.00 0.00 O ATOM 174 CB ASN A 14 -19.047 6.859 6.705 1.00 0.00 C ATOM 175 CG ASN A 14 -18.520 5.963 5.577 1.00 0.00 C ATOM 176 OD1 ASN A 14 -17.948 4.921 5.814 1.00 0.00 O ATOM 177 ND2 ASN A 14 -18.680 6.319 4.336 1.00 0.00 N ATOM 0 H ASN A 14 -17.272 8.096 5.482 1.00 0.00 H new ATOM 0 HA ASN A 14 -20.062 8.278 5.444 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -18.336 6.870 7.531 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -19.981 6.453 7.094 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -18.327 5.725 3.586 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -19.158 7.192 4.113 1.00 0.00 H new ATOM 184 N ASN A 15 -18.749 9.654 8.093 1.00 0.00 N ATOM 185 CA ASN A 15 -19.050 10.566 9.247 1.00 0.00 C ATOM 186 C ASN A 15 -19.935 11.726 8.782 1.00 0.00 C ATOM 187 O ASN A 15 -20.885 12.080 9.451 1.00 0.00 O ATOM 188 CB ASN A 15 -17.708 11.125 9.844 1.00 0.00 C ATOM 189 CG ASN A 15 -16.796 11.634 8.723 1.00 0.00 C ATOM 190 OD1 ASN A 15 -17.129 11.528 7.566 1.00 0.00 O ATOM 191 ND2 ASN A 15 -15.644 12.189 8.960 1.00 0.00 N ATOM 0 H ASN A 15 -17.760 9.439 7.963 1.00 0.00 H new ATOM 0 HA ASN A 15 -19.579 10.004 10.016 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -17.922 11.934 10.543 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.200 10.343 10.408 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.065 12.513 8.185 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -15.320 12.301 9.921 1.00 0.00 H new ATOM 198 N CYS A 16 -19.623 12.275 7.644 1.00 0.00 N ATOM 199 CA CYS A 16 -20.414 13.405 7.117 1.00 0.00 C ATOM 200 C CYS A 16 -21.608 12.863 6.358 1.00 0.00 C ATOM 201 O CYS A 16 -22.612 13.542 6.250 1.00 0.00 O ATOM 202 CB CYS A 16 -19.556 14.220 6.182 1.00 0.00 C ATOM 203 SG CYS A 16 -17.891 14.714 6.701 1.00 0.00 S ATOM 0 H CYS A 16 -18.844 11.982 7.054 1.00 0.00 H new ATOM 0 HA CYS A 16 -20.755 14.033 7.940 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.455 13.655 5.255 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -20.107 15.130 5.942 1.00 0.00 H new ATOM 208 N ARG A 17 -21.475 11.659 5.861 1.00 0.00 N ATOM 209 CA ARG A 17 -22.627 11.072 5.096 1.00 0.00 C ATOM 210 C ARG A 17 -23.777 10.950 6.089 1.00 0.00 C ATOM 211 O ARG A 17 -24.934 11.192 5.797 1.00 0.00 O ATOM 212 CB ARG A 17 -22.240 9.694 4.558 1.00 0.00 C ATOM 213 CG ARG A 17 -23.365 9.147 3.642 1.00 0.00 C ATOM 214 CD ARG A 17 -22.752 8.523 2.381 1.00 0.00 C ATOM 215 NE ARG A 17 -23.756 7.592 1.780 1.00 0.00 N ATOM 216 CZ ARG A 17 -23.448 6.336 1.621 1.00 0.00 C ATOM 217 NH1 ARG A 17 -22.496 6.041 0.784 1.00 0.00 N ATOM 218 NH2 ARG A 17 -24.088 5.424 2.294 1.00 0.00 N ATOM 0 H ARG A 17 -20.647 11.069 5.945 1.00 0.00 H new ATOM 0 HA ARG A 17 -22.906 11.693 4.245 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -21.306 9.762 4.000 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.068 9.007 5.386 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -23.953 8.402 4.178 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -24.046 9.952 3.366 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -22.480 9.300 1.667 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -21.837 7.985 2.630 1.00 0.00 H new ATOM 0 HE ARG A 17 -24.673 7.937 1.497 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -22.016 6.783 0.276 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -22.230 5.067 0.636 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -24.827 5.694 2.943 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -23.850 4.440 2.173 1.00 0.00 H new ATOM 232 N LYS A 18 -23.364 10.570 7.267 1.00 0.00 N ATOM 233 CA LYS A 18 -24.304 10.388 8.393 1.00 0.00 C ATOM 234 C LYS A 18 -24.657 11.806 8.805 1.00 0.00 C ATOM 235 O LYS A 18 -25.813 12.167 8.762 1.00 0.00 O ATOM 236 CB LYS A 18 -23.587 9.626 9.528 1.00 0.00 C ATOM 237 CG LYS A 18 -23.809 8.108 9.347 1.00 0.00 C ATOM 238 CD LYS A 18 -25.212 7.723 9.883 1.00 0.00 C ATOM 239 CE LYS A 18 -25.729 6.474 9.154 1.00 0.00 C ATOM 240 NZ LYS A 18 -27.150 6.229 9.530 1.00 0.00 N ATOM 0 H LYS A 18 -22.389 10.375 7.495 1.00 0.00 H new ATOM 0 HA LYS A 18 -25.194 9.810 8.142 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -22.521 9.853 9.516 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -23.971 9.948 10.496 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -23.724 7.840 8.294 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -23.039 7.551 9.880 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -25.161 7.533 10.955 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -25.905 8.552 9.738 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -25.646 6.609 8.076 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -25.119 5.609 9.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -27.499 5.383 9.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -27.217 6.082 10.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -27.727 7.051 9.260 1.00 0.00 H new ATOM 254 N LYS A 19 -23.674 12.582 9.188 1.00 0.00 N ATOM 255 CA LYS A 19 -23.940 14.001 9.605 1.00 0.00 C ATOM 256 C LYS A 19 -25.033 14.666 8.736 1.00 0.00 C ATOM 257 O LYS A 19 -26.016 15.150 9.251 1.00 0.00 O ATOM 258 CB LYS A 19 -22.605 14.791 9.519 1.00 0.00 C ATOM 259 CG LYS A 19 -22.478 15.824 10.674 1.00 0.00 C ATOM 260 CD LYS A 19 -23.799 16.628 10.886 1.00 0.00 C ATOM 261 CE LYS A 19 -23.603 17.796 11.880 1.00 0.00 C ATOM 262 NZ LYS A 19 -24.918 18.205 12.469 1.00 0.00 N ATOM 0 H LYS A 19 -22.696 12.297 9.231 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.317 14.008 10.628 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -21.767 14.096 9.558 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -22.547 15.307 8.560 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -22.217 15.306 11.597 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -21.664 16.515 10.455 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -24.145 17.018 9.929 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -24.576 15.960 11.258 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -22.919 17.496 12.674 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -23.146 18.644 11.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -24.768 18.577 13.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -25.350 18.942 11.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -25.551 17.381 12.512 1.00 0.00 H new ATOM 276 N TYR A 20 -24.847 14.660 7.444 1.00 0.00 N ATOM 277 CA TYR A 20 -25.829 15.267 6.483 1.00 0.00 C ATOM 278 C TYR A 20 -27.243 14.750 6.815 1.00 0.00 C ATOM 279 O TYR A 20 -28.223 15.470 6.806 1.00 0.00 O ATOM 280 CB TYR A 20 -25.386 14.864 5.024 1.00 0.00 C ATOM 281 CG TYR A 20 -26.598 14.644 4.087 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.557 15.621 3.939 1.00 0.00 C ATOM 283 CD2 TYR A 20 -26.750 13.471 3.379 1.00 0.00 C ATOM 284 CE1 TYR A 20 -28.638 15.451 3.113 1.00 0.00 C ATOM 285 CE2 TYR A 20 -27.838 13.294 2.545 1.00 0.00 C ATOM 286 CZ TYR A 20 -28.789 14.283 2.407 1.00 0.00 C ATOM 287 OH TYR A 20 -29.870 14.103 1.572 1.00 0.00 O ATOM 0 H TYR A 20 -24.029 14.247 6.995 1.00 0.00 H new ATOM 0 HA TYR A 20 -25.848 16.354 6.559 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.746 15.644 4.611 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -24.790 13.952 5.065 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -27.455 16.545 4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.015 12.686 3.476 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -29.372 16.237 3.017 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -27.944 12.371 1.995 1.00 0.00 H new ATOM 0 HH TYR A 20 -29.815 13.219 1.152 1.00 0.00 H new ATOM 297 N ASP A 21 -27.302 13.490 7.120 1.00 0.00 N ATOM 298 CA ASP A 21 -28.596 12.826 7.463 1.00 0.00 C ATOM 299 C ASP A 21 -28.927 13.035 8.951 1.00 0.00 C ATOM 300 O ASP A 21 -30.055 12.860 9.376 1.00 0.00 O ATOM 301 CB ASP A 21 -28.431 11.339 7.124 1.00 0.00 C ATOM 302 CG ASP A 21 -29.045 11.024 5.743 1.00 0.00 C ATOM 303 OD1 ASP A 21 -30.254 10.855 5.711 1.00 0.00 O ATOM 304 OD2 ASP A 21 -28.273 10.966 4.797 1.00 0.00 O ATOM 0 H ASP A 21 -26.491 12.872 7.148 1.00 0.00 H new ATOM 0 HA ASP A 21 -29.425 13.252 6.898 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -27.373 11.075 7.126 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -28.913 10.731 7.889 1.00 0.00 H new ATOM 309 N LEU A 22 -27.932 13.410 9.708 1.00 0.00 N ATOM 310 CA LEU A 22 -28.116 13.656 11.178 1.00 0.00 C ATOM 311 C LEU A 22 -28.020 15.171 11.443 1.00 0.00 C ATOM 312 O LEU A 22 -27.845 15.606 12.565 1.00 0.00 O ATOM 313 CB LEU A 22 -27.011 12.923 11.970 1.00 0.00 C ATOM 314 CG LEU A 22 -27.037 11.395 11.698 1.00 0.00 C ATOM 315 CD1 LEU A 22 -25.801 10.756 12.368 1.00 0.00 C ATOM 316 CD2 LEU A 22 -28.323 10.769 12.288 1.00 0.00 C ATOM 0 H LEU A 22 -26.982 13.560 9.369 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.090 13.283 11.496 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.036 13.326 11.695 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -27.143 13.106 13.036 1.00 0.00 H new ATOM 0 HG LEU A 22 -27.022 11.215 10.623 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -25.804 9.681 12.187 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -24.894 11.192 11.950 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -25.832 10.943 13.441 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -28.329 9.697 12.091 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -28.350 10.940 13.364 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -29.197 11.228 11.825 1.00 0.00 H new ATOM 328 N CYS A 23 -28.132 15.911 10.369 1.00 0.00 N ATOM 329 CA CYS A 23 -28.075 17.407 10.376 1.00 0.00 C ATOM 330 C CYS A 23 -29.372 17.999 9.843 1.00 0.00 C ATOM 331 O CYS A 23 -29.691 19.128 10.163 1.00 0.00 O ATOM 332 CB CYS A 23 -26.914 17.904 9.480 1.00 0.00 C ATOM 333 SG CYS A 23 -27.019 19.521 8.661 1.00 0.00 S ATOM 0 H CYS A 23 -28.268 15.516 9.438 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.920 17.726 11.407 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -26.013 17.910 10.093 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.764 17.156 8.701 1.00 0.00 H new ATOM 338 N ILE A 24 -30.096 17.251 9.045 1.00 0.00 N ATOM 339 CA ILE A 24 -31.369 17.803 8.501 1.00 0.00 C ATOM 340 C ILE A 24 -32.397 18.012 9.617 1.00 0.00 C ATOM 341 O ILE A 24 -33.315 17.251 9.859 1.00 0.00 O ATOM 342 CB ILE A 24 -31.875 16.819 7.372 1.00 0.00 C ATOM 343 CG1 ILE A 24 -31.231 17.315 6.073 1.00 0.00 C ATOM 344 CG2 ILE A 24 -33.389 16.903 7.117 1.00 0.00 C ATOM 345 CD1 ILE A 24 -31.288 16.222 4.998 1.00 0.00 C ATOM 0 H ILE A 24 -29.864 16.301 8.753 1.00 0.00 H new ATOM 0 HA ILE A 24 -31.211 18.789 8.064 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.627 15.802 7.676 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -31.748 18.208 5.721 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -30.195 17.599 6.258 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.665 16.201 6.330 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.926 16.653 8.032 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.650 17.915 6.808 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -30.827 16.589 4.081 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -30.750 15.340 5.347 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -32.327 15.959 4.801 1.00 0.00 H new ATOM 357 N ARG A 25 -32.206 19.089 10.315 1.00 0.00 N ATOM 358 CA ARG A 25 -33.101 19.466 11.428 1.00 0.00 C ATOM 359 C ARG A 25 -33.951 20.504 10.741 1.00 0.00 C ATOM 360 O ARG A 25 -34.038 21.653 11.139 1.00 0.00 O ATOM 361 CB ARG A 25 -32.281 20.070 12.581 1.00 0.00 C ATOM 362 CG ARG A 25 -31.886 18.954 13.591 1.00 0.00 C ATOM 363 CD ARG A 25 -30.907 17.980 12.930 1.00 0.00 C ATOM 364 NE ARG A 25 -31.677 16.978 12.136 1.00 0.00 N ATOM 365 CZ ARG A 25 -31.329 15.720 12.074 1.00 0.00 C ATOM 366 NH1 ARG A 25 -30.779 15.145 13.102 1.00 0.00 N ATOM 367 NH2 ARG A 25 -31.552 15.082 10.959 1.00 0.00 N ATOM 0 H ARG A 25 -31.440 19.743 10.152 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.667 18.652 11.881 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.385 20.551 12.189 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -32.862 20.841 13.087 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -31.431 19.397 14.477 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -32.776 18.420 13.923 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -30.216 18.522 12.284 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -30.306 17.478 13.688 1.00 0.00 H new ATOM 0 HE ARG A 25 -32.504 17.286 11.624 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -30.619 15.676 13.958 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -30.508 14.163 13.053 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -31.985 15.566 10.172 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -31.294 14.099 10.873 1.00 0.00 H new ATOM 381 N CYS A 26 -34.589 20.045 9.686 1.00 0.00 N ATOM 382 CA CYS A 26 -35.466 20.987 8.926 1.00 0.00 C ATOM 383 C CYS A 26 -36.659 21.393 9.794 1.00 0.00 C ATOM 384 O CYS A 26 -37.528 22.146 9.401 1.00 0.00 O ATOM 385 CB CYS A 26 -36.023 20.371 7.689 1.00 0.00 C ATOM 386 SG CYS A 26 -34.817 19.667 6.539 1.00 0.00 S ATOM 0 H CYS A 26 -34.542 19.090 9.330 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.844 21.841 8.657 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.719 19.584 7.981 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.601 21.128 7.159 1.00 0.00 H new ATOM 391 N GLN A 27 -36.635 20.848 10.980 1.00 0.00 N ATOM 392 CA GLN A 27 -37.685 21.097 11.966 1.00 0.00 C ATOM 393 C GLN A 27 -37.058 21.910 13.091 1.00 0.00 C ATOM 394 O GLN A 27 -35.916 21.678 13.442 1.00 0.00 O ATOM 395 CB GLN A 27 -38.216 19.759 12.510 1.00 0.00 C ATOM 396 CG GLN A 27 -37.059 18.884 13.086 1.00 0.00 C ATOM 397 CD GLN A 27 -36.688 17.800 12.081 1.00 0.00 C ATOM 398 OE1 GLN A 27 -36.458 16.659 12.417 1.00 0.00 O ATOM 399 NE2 GLN A 27 -36.615 18.123 10.824 1.00 0.00 N ATOM 0 H GLN A 27 -35.898 20.221 11.302 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.521 21.636 11.521 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -38.955 19.948 13.289 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -38.724 19.216 11.713 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.191 19.507 13.301 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.367 18.430 14.028 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -36.807 19.081 10.532 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -36.366 17.418 10.130 1.00 0.00 H new ATOM 408 N GLY A 28 -37.797 22.835 13.632 1.00 0.00 N ATOM 409 CA GLY A 28 -37.234 23.660 14.741 1.00 0.00 C ATOM 410 C GLY A 28 -36.036 24.466 14.234 1.00 0.00 C ATOM 411 O GLY A 28 -36.193 25.589 13.799 1.00 0.00 O ATOM 0 H GLY A 28 -38.755 23.056 13.361 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -37.998 24.333 15.129 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -36.928 23.016 15.565 1.00 0.00 H new ATOM 415 N LYS A 29 -34.882 23.854 14.306 1.00 0.00 N ATOM 416 CA LYS A 29 -33.609 24.500 13.855 1.00 0.00 C ATOM 417 C LYS A 29 -33.830 25.210 12.516 1.00 0.00 C ATOM 418 O LYS A 29 -33.557 26.387 12.372 1.00 0.00 O ATOM 419 CB LYS A 29 -32.544 23.409 13.728 1.00 0.00 C ATOM 420 CG LYS A 29 -31.158 24.022 13.454 1.00 0.00 C ATOM 421 CD LYS A 29 -30.040 23.073 13.965 1.00 0.00 C ATOM 422 CE LYS A 29 -29.179 23.789 15.026 1.00 0.00 C ATOM 423 NZ LYS A 29 -28.347 24.848 14.387 1.00 0.00 N ATOM 0 H LYS A 29 -34.765 22.908 14.668 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.281 25.249 14.576 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -32.511 22.820 14.644 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -32.811 22.727 12.920 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -31.035 24.198 12.385 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -31.077 24.990 13.948 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -30.483 22.173 14.392 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -29.414 22.755 13.132 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -29.821 24.231 15.787 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -28.537 23.067 15.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -27.772 25.322 15.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -27.722 24.417 13.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -28.966 25.545 13.926 1.00 0.00 H new ATOM 437 N TRP A 30 -34.328 24.473 11.560 1.00 0.00 N ATOM 438 CA TRP A 30 -34.575 25.102 10.227 1.00 0.00 C ATOM 439 C TRP A 30 -36.100 25.256 10.007 1.00 0.00 C ATOM 440 O TRP A 30 -36.597 25.086 8.908 1.00 0.00 O ATOM 441 CB TRP A 30 -34.001 24.223 9.131 1.00 0.00 C ATOM 442 CG TRP A 30 -32.479 24.238 9.041 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.581 23.715 9.917 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.721 24.773 8.050 1.00 0.00 C ATOM 445 NE1 TRP A 30 -30.344 23.901 9.523 1.00 0.00 N ATOM 446 CE2 TRP A 30 -30.392 24.546 8.385 1.00 0.00 C ATOM 447 CE3 TRP A 30 -32.059 25.427 6.891 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -29.392 25.000 7.521 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -31.078 25.877 6.036 1.00 0.00 C ATOM 450 CH2 TRP A 30 -29.738 25.669 6.341 1.00 0.00 C ATOM 0 H TRP A 30 -34.570 23.485 11.638 1.00 0.00 H new ATOM 0 HA TRP A 30 -34.096 26.080 10.197 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -34.333 23.198 9.294 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -34.412 24.543 8.173 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -31.854 23.206 10.830 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.501 23.599 10.012 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -33.099 25.589 6.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -28.353 24.835 7.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -31.350 26.392 5.127 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.968 26.022 5.671 1.00 0.00 H new ATOM 461 N ALA A 31 -36.803 25.588 11.061 1.00 0.00 N ATOM 462 CA ALA A 31 -38.287 25.765 10.994 1.00 0.00 C ATOM 463 C ALA A 31 -38.715 26.875 10.045 1.00 0.00 C ATOM 464 O ALA A 31 -39.037 27.982 10.432 1.00 0.00 O ATOM 465 CB ALA A 31 -38.824 26.067 12.411 1.00 0.00 C ATOM 0 H ALA A 31 -36.402 25.747 11.985 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.705 24.837 10.605 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -39.905 26.197 12.370 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -38.583 25.237 13.076 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -38.363 26.980 12.788 1.00 0.00 H new ATOM 471 N GLY A 32 -38.695 26.502 8.799 1.00 0.00 N ATOM 472 CA GLY A 32 -39.090 27.468 7.729 1.00 0.00 C ATOM 473 C GLY A 32 -37.907 27.815 6.856 1.00 0.00 C ATOM 474 O GLY A 32 -38.022 28.529 5.879 1.00 0.00 O ATOM 0 H GLY A 32 -38.424 25.575 8.471 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.884 27.037 7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -39.492 28.374 8.182 1.00 0.00 H new ATOM 478 N LYS A 33 -36.793 27.274 7.261 1.00 0.00 N ATOM 479 CA LYS A 33 -35.518 27.482 6.533 1.00 0.00 C ATOM 480 C LYS A 33 -35.377 26.222 5.647 1.00 0.00 C ATOM 481 O LYS A 33 -34.416 26.085 4.914 1.00 0.00 O ATOM 482 CB LYS A 33 -34.370 27.598 7.571 1.00 0.00 C ATOM 483 CG LYS A 33 -34.521 28.887 8.426 1.00 0.00 C ATOM 484 CD LYS A 33 -35.584 28.697 9.540 1.00 0.00 C ATOM 485 CE LYS A 33 -35.395 29.744 10.649 1.00 0.00 C ATOM 486 NZ LYS A 33 -34.639 29.156 11.792 1.00 0.00 N ATOM 0 H LYS A 33 -36.715 26.682 8.088 1.00 0.00 H new ATOM 0 HA LYS A 33 -35.488 28.389 5.928 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -34.373 26.723 8.221 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -33.409 27.609 7.056 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -33.561 29.144 8.875 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -34.807 29.721 7.785 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -36.584 28.785 9.115 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -35.503 27.695 9.961 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -34.859 30.608 10.256 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -36.366 30.100 10.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -35.207 29.231 12.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -34.437 28.155 11.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -33.744 29.671 11.918 1.00 0.00 H new ATOM 500 N ARG A 34 -36.356 25.344 5.761 1.00 0.00 N ATOM 501 CA ARG A 34 -36.432 24.050 4.991 1.00 0.00 C ATOM 502 C ARG A 34 -35.738 24.217 3.645 1.00 0.00 C ATOM 503 O ARG A 34 -34.875 23.450 3.273 1.00 0.00 O ATOM 504 CB ARG A 34 -37.921 23.669 4.752 1.00 0.00 C ATOM 505 CG ARG A 34 -38.322 22.398 5.527 1.00 0.00 C ATOM 506 CD ARG A 34 -37.586 21.140 4.996 1.00 0.00 C ATOM 507 NE ARG A 34 -37.940 20.881 3.571 1.00 0.00 N ATOM 508 CZ ARG A 34 -36.988 20.566 2.736 1.00 0.00 C ATOM 509 NH1 ARG A 34 -36.412 19.408 2.892 1.00 0.00 N ATOM 510 NH2 ARG A 34 -36.647 21.399 1.793 1.00 0.00 N ATOM 0 H ARG A 34 -37.146 25.482 6.391 1.00 0.00 H new ATOM 0 HA ARG A 34 -35.941 23.263 5.564 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -38.561 24.497 5.057 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -38.089 23.512 3.686 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -38.096 22.531 6.585 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -39.399 22.249 5.448 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.509 21.277 5.088 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -37.850 20.275 5.604 1.00 0.00 H new ATOM 0 HE ARG A 34 -38.907 20.949 3.255 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -36.710 18.787 3.645 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -35.663 19.122 2.261 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -37.124 22.296 1.708 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -35.903 21.153 1.140 1.00 0.00 H new ATOM 524 N GLY A 35 -36.184 25.254 2.974 1.00 0.00 N ATOM 525 CA GLY A 35 -35.683 25.669 1.622 1.00 0.00 C ATOM 526 C GLY A 35 -34.252 25.213 1.395 1.00 0.00 C ATOM 527 O GLY A 35 -33.924 24.666 0.362 1.00 0.00 O ATOM 0 H GLY A 35 -36.919 25.864 3.333 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -36.327 25.249 0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.740 26.754 1.529 1.00 0.00 H new ATOM 531 N LYS A 36 -33.446 25.467 2.393 1.00 0.00 N ATOM 532 CA LYS A 36 -32.014 25.072 2.312 1.00 0.00 C ATOM 533 C LYS A 36 -31.573 24.118 3.443 1.00 0.00 C ATOM 534 O LYS A 36 -30.437 23.693 3.362 1.00 0.00 O ATOM 535 CB LYS A 36 -31.165 26.385 2.307 1.00 0.00 C ATOM 536 CG LYS A 36 -29.670 26.074 1.958 1.00 0.00 C ATOM 537 CD LYS A 36 -29.111 27.074 0.901 1.00 0.00 C ATOM 538 CE LYS A 36 -27.812 27.745 1.409 1.00 0.00 C ATOM 539 NZ LYS A 36 -26.605 26.996 0.946 1.00 0.00 N ATOM 0 H LYS A 36 -33.720 25.931 3.259 1.00 0.00 H new ATOM 0 HA LYS A 36 -31.857 24.502 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -31.575 27.087 1.581 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -31.224 26.866 3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -29.066 26.124 2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -29.588 25.056 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -28.912 26.549 -0.033 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -29.859 27.837 0.685 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -27.766 28.773 1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -27.822 27.787 2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -25.748 27.466 1.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -26.641 26.022 1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -26.586 26.978 -0.094 1.00 0.00 H new ATOM 553 N CYS A 37 -32.390 23.780 4.437 1.00 0.00 N ATOM 554 CA CYS A 37 -31.888 22.827 5.516 1.00 0.00 C ATOM 555 C CYS A 37 -31.219 21.680 4.787 1.00 0.00 C ATOM 556 O CYS A 37 -30.109 21.250 5.040 1.00 0.00 O ATOM 557 CB CYS A 37 -33.037 22.176 6.379 1.00 0.00 C ATOM 558 SG CYS A 37 -34.257 21.252 5.411 1.00 0.00 S ATOM 0 H CYS A 37 -33.349 24.108 4.549 1.00 0.00 H new ATOM 0 HA CYS A 37 -31.244 23.396 6.187 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.590 21.507 7.114 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.549 22.962 6.934 1.00 0.00 H new ATOM 563 N ALA A 38 -32.016 21.247 3.856 1.00 0.00 N ATOM 564 CA ALA A 38 -31.613 20.129 2.998 1.00 0.00 C ATOM 565 C ALA A 38 -30.240 20.347 2.356 1.00 0.00 C ATOM 566 O ALA A 38 -29.261 19.780 2.803 1.00 0.00 O ATOM 567 CB ALA A 38 -32.728 19.960 1.948 1.00 0.00 C ATOM 0 H ALA A 38 -32.940 21.632 3.658 1.00 0.00 H new ATOM 0 HA ALA A 38 -31.496 19.219 3.587 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.477 19.136 1.280 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.671 19.745 2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.826 20.879 1.370 1.00 0.00 H new ATOM 573 N ALA A 39 -30.207 21.151 1.322 1.00 0.00 N ATOM 574 CA ALA A 39 -28.924 21.453 0.608 1.00 0.00 C ATOM 575 C ALA A 39 -27.776 21.623 1.614 1.00 0.00 C ATOM 576 O ALA A 39 -26.732 21.011 1.506 1.00 0.00 O ATOM 577 CB ALA A 39 -29.097 22.742 -0.206 1.00 0.00 C ATOM 0 H ALA A 39 -31.027 21.619 0.935 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.679 20.624 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -28.168 22.970 -0.729 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -29.899 22.609 -0.932 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -29.347 23.565 0.464 1.00 0.00 H new ATOM 583 N HIS A 40 -28.050 22.472 2.569 1.00 0.00 N ATOM 584 CA HIS A 40 -27.064 22.778 3.647 1.00 0.00 C ATOM 585 C HIS A 40 -26.524 21.518 4.303 1.00 0.00 C ATOM 586 O HIS A 40 -25.345 21.403 4.577 1.00 0.00 O ATOM 587 CB HIS A 40 -27.706 23.631 4.744 1.00 0.00 C ATOM 588 CG HIS A 40 -26.559 24.199 5.624 1.00 0.00 C ATOM 589 ND1 HIS A 40 -25.620 23.427 6.104 1.00 0.00 N ATOM 590 CD2 HIS A 40 -26.325 25.500 6.026 1.00 0.00 C ATOM 591 CE1 HIS A 40 -24.879 24.267 6.756 1.00 0.00 C ATOM 592 NE2 HIS A 40 -25.239 25.524 6.755 1.00 0.00 N ATOM 0 H HIS A 40 -28.933 22.976 2.649 1.00 0.00 H new ATOM 0 HA HIS A 40 -26.247 23.316 3.166 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -28.291 24.440 4.307 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -28.390 23.032 5.345 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -25.501 22.420 5.994 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -26.937 26.355 5.779 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -23.994 23.940 7.282 1.00 0.00 H new ATOM 600 N CYS A 41 -27.376 20.579 4.571 1.00 0.00 N ATOM 601 CA CYS A 41 -26.845 19.353 5.211 1.00 0.00 C ATOM 602 C CYS A 41 -26.179 18.510 4.116 1.00 0.00 C ATOM 603 O CYS A 41 -25.178 17.859 4.343 1.00 0.00 O ATOM 604 CB CYS A 41 -28.058 18.705 5.868 1.00 0.00 C ATOM 605 SG CYS A 41 -28.618 19.450 7.422 1.00 0.00 S ATOM 0 H CYS A 41 -28.379 20.600 4.384 1.00 0.00 H new ATOM 0 HA CYS A 41 -26.079 19.509 5.971 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.885 18.729 5.159 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.828 17.656 6.054 1.00 0.00 H new ATOM 610 N ILE A 42 -26.733 18.538 2.932 1.00 0.00 N ATOM 611 CA ILE A 42 -26.139 17.735 1.822 1.00 0.00 C ATOM 612 C ILE A 42 -24.674 18.087 1.576 1.00 0.00 C ATOM 613 O ILE A 42 -23.813 17.227 1.627 1.00 0.00 O ATOM 614 CB ILE A 42 -27.025 17.959 0.517 1.00 0.00 C ATOM 615 CG1 ILE A 42 -27.418 16.571 -0.054 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.291 18.743 -0.624 1.00 0.00 C ATOM 617 CD1 ILE A 42 -28.417 16.721 -1.230 1.00 0.00 C ATOM 0 H ILE A 42 -27.564 19.077 2.687 1.00 0.00 H new ATOM 0 HA ILE A 42 -26.146 16.680 2.097 1.00 0.00 H new ATOM 0 HB ILE A 42 -27.884 18.555 0.826 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -26.525 16.047 -0.394 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -27.864 15.963 0.733 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -26.960 18.855 -1.477 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -26.000 19.728 -0.260 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -25.401 18.192 -0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -28.678 15.735 -1.614 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -29.318 17.224 -0.880 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -27.958 17.310 -2.024 1.00 0.00 H new ATOM 629 N ILE A 43 -24.438 19.349 1.327 1.00 0.00 N ATOM 630 CA ILE A 43 -23.043 19.796 1.066 1.00 0.00 C ATOM 631 C ILE A 43 -22.070 19.203 2.102 1.00 0.00 C ATOM 632 O ILE A 43 -20.891 19.093 1.841 1.00 0.00 O ATOM 633 CB ILE A 43 -23.015 21.382 1.058 1.00 0.00 C ATOM 634 CG1 ILE A 43 -21.568 21.902 1.226 1.00 0.00 C ATOM 635 CG2 ILE A 43 -23.908 21.992 2.134 1.00 0.00 C ATOM 636 CD1 ILE A 43 -21.356 23.174 0.387 1.00 0.00 C ATOM 0 H ILE A 43 -25.146 20.082 1.294 1.00 0.00 H new ATOM 0 HA ILE A 43 -22.711 19.433 0.093 1.00 0.00 H new ATOM 0 HB ILE A 43 -23.408 21.694 0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -21.371 22.114 2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -20.860 21.133 0.918 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -23.850 23.079 2.082 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -24.939 21.676 1.974 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -23.574 21.657 3.116 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -20.333 23.528 0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -21.533 22.950 -0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -22.051 23.946 0.715 1.00 0.00 H new ATOM 648 N GLN A 44 -22.556 18.811 3.247 1.00 0.00 N ATOM 649 CA GLN A 44 -21.612 18.242 4.251 1.00 0.00 C ATOM 650 C GLN A 44 -21.189 16.822 3.839 1.00 0.00 C ATOM 651 O GLN A 44 -20.027 16.494 3.975 1.00 0.00 O ATOM 652 CB GLN A 44 -22.317 18.250 5.624 1.00 0.00 C ATOM 653 CG GLN A 44 -21.911 19.507 6.447 1.00 0.00 C ATOM 654 CD GLN A 44 -22.614 20.776 5.931 1.00 0.00 C ATOM 655 OE1 GLN A 44 -23.306 21.468 6.646 1.00 0.00 O ATOM 656 NE2 GLN A 44 -22.476 21.139 4.693 1.00 0.00 N ATOM 0 H GLN A 44 -23.536 18.857 3.527 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.703 18.841 4.309 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.398 18.236 5.483 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -22.056 17.348 6.177 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -22.163 19.352 7.496 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -20.831 19.643 6.395 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -21.902 20.583 4.059 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -22.942 21.980 4.353 1.00 0.00 H new ATOM 665 N LYS A 45 -22.078 16.005 3.334 1.00 0.00 N ATOM 666 CA LYS A 45 -21.628 14.624 2.944 1.00 0.00 C ATOM 667 C LYS A 45 -20.766 14.786 1.696 1.00 0.00 C ATOM 668 O LYS A 45 -19.824 14.051 1.465 1.00 0.00 O ATOM 669 CB LYS A 45 -22.865 13.729 2.651 1.00 0.00 C ATOM 670 CG LYS A 45 -23.804 14.289 1.544 1.00 0.00 C ATOM 671 CD LYS A 45 -24.178 13.185 0.521 1.00 0.00 C ATOM 672 CE LYS A 45 -23.448 13.451 -0.815 1.00 0.00 C ATOM 673 NZ LYS A 45 -23.414 12.209 -1.640 1.00 0.00 N ATOM 0 H LYS A 45 -23.063 16.218 3.177 1.00 0.00 H new ATOM 0 HA LYS A 45 -21.062 14.144 3.743 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -22.521 12.738 2.354 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.437 13.606 3.570 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.710 14.690 1.999 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.313 15.115 1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -23.901 12.205 0.910 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -25.256 13.172 0.362 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -23.954 14.246 -1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -22.432 13.795 -0.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -22.921 12.400 -2.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -22.911 11.461 -1.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -24.386 11.898 -1.840 1.00 0.00 H new ATOM 687 N ASN A 46 -21.141 15.786 0.935 1.00 0.00 N ATOM 688 CA ASN A 46 -20.419 16.104 -0.326 1.00 0.00 C ATOM 689 C ASN A 46 -19.018 16.534 0.088 1.00 0.00 C ATOM 690 O ASN A 46 -18.083 15.778 -0.058 1.00 0.00 O ATOM 691 CB ASN A 46 -21.105 17.275 -1.071 1.00 0.00 C ATOM 692 CG ASN A 46 -22.236 16.817 -1.985 1.00 0.00 C ATOM 693 OD1 ASN A 46 -23.394 16.873 -1.628 1.00 0.00 O ATOM 694 ND2 ASN A 46 -21.965 16.361 -3.173 1.00 0.00 N ATOM 0 H ASN A 46 -21.928 16.401 1.142 1.00 0.00 H new ATOM 0 HA ASN A 46 -20.410 15.242 -0.993 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -21.499 17.982 -0.341 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -20.361 17.808 -1.662 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -22.721 16.058 -3.787 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -20.997 16.307 -3.490 1.00 0.00 H new ATOM 701 N ASN A 47 -18.924 17.735 0.600 1.00 0.00 N ATOM 702 CA ASN A 47 -17.617 18.315 1.058 1.00 0.00 C ATOM 703 C ASN A 47 -16.611 17.281 1.558 1.00 0.00 C ATOM 704 O ASN A 47 -15.456 17.288 1.183 1.00 0.00 O ATOM 705 CB ASN A 47 -17.890 19.329 2.175 1.00 0.00 C ATOM 706 CG ASN A 47 -18.365 20.648 1.563 1.00 0.00 C ATOM 707 OD1 ASN A 47 -18.620 20.766 0.382 1.00 0.00 O ATOM 708 ND2 ASN A 47 -18.504 21.687 2.325 1.00 0.00 N ATOM 0 H ASN A 47 -19.722 18.359 0.724 1.00 0.00 H new ATOM 0 HA ASN A 47 -17.164 18.783 0.184 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.646 18.940 2.857 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -16.986 19.493 2.761 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -18.820 22.572 1.928 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -18.298 21.620 3.322 1.00 0.00 H new ATOM 715 N CYS A 48 -17.105 16.421 2.408 1.00 0.00 N ATOM 716 CA CYS A 48 -16.263 15.332 3.009 1.00 0.00 C ATOM 717 C CYS A 48 -15.485 14.561 1.916 1.00 0.00 C ATOM 718 O CYS A 48 -14.304 14.271 2.020 1.00 0.00 O ATOM 719 CB CYS A 48 -17.212 14.419 3.765 1.00 0.00 C ATOM 720 SG CYS A 48 -16.674 13.781 5.374 1.00 0.00 S ATOM 0 H CYS A 48 -18.076 16.423 2.721 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.510 15.745 3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.147 14.959 3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.436 13.566 3.125 1.00 0.00 H new ATOM 725 N LYS A 49 -16.211 14.250 0.873 1.00 0.00 N ATOM 726 CA LYS A 49 -15.639 13.505 -0.297 1.00 0.00 C ATOM 727 C LYS A 49 -14.492 14.291 -0.962 1.00 0.00 C ATOM 728 O LYS A 49 -13.781 13.769 -1.795 1.00 0.00 O ATOM 729 CB LYS A 49 -16.751 13.247 -1.346 1.00 0.00 C ATOM 730 CG LYS A 49 -17.786 12.255 -0.783 1.00 0.00 C ATOM 731 CD LYS A 49 -18.520 11.511 -1.932 1.00 0.00 C ATOM 732 CE LYS A 49 -18.025 10.047 -2.031 1.00 0.00 C ATOM 733 NZ LYS A 49 -16.664 10.000 -2.639 1.00 0.00 N ATOM 0 H LYS A 49 -17.199 14.485 0.778 1.00 0.00 H new ATOM 0 HA LYS A 49 -15.240 12.560 0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -17.240 14.185 -1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.314 12.849 -2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.289 11.533 -0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.511 12.789 -0.168 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -19.595 11.527 -1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.345 12.025 -2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -18.003 9.596 -1.039 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -18.720 9.461 -2.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -16.345 9.012 -2.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.696 10.412 -3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -16.001 10.543 -2.049 1.00 0.00 H new ATOM 747 N GLY A 50 -14.349 15.533 -0.581 1.00 0.00 N ATOM 748 CA GLY A 50 -13.276 16.428 -1.129 1.00 0.00 C ATOM 749 C GLY A 50 -12.244 16.723 -0.036 1.00 0.00 C ATOM 750 O GLY A 50 -11.414 17.605 -0.158 1.00 0.00 O ATOM 0 H GLY A 50 -14.950 15.982 0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.792 15.952 -1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.714 17.358 -1.490 1.00 0.00 H new