USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=5 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 HD1:sc= -2.23! C(o=-4.9!,f=-12!) USER MOD Set 1.2: A 44 GLN :FLIP amide:sc= -2.7! C(o=-7.5!,f=-4.9!) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.365 F(o=-3!,f=-0.37) USER MOD Single : A 15 ASN : amide:sc= -0.977 X(o=-0.98,f=-1.2) 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! C(o=-4!,f=-3.7!) USER MOD Single : A 29 LYS NZ :NH3+ 151:sc= -0.0479 (180deg=-0.53) USER MOD Single : A 33 LYS NZ :NH3+ 133:sc= 0.837 (180deg=0.0391) 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= -0.915 K(o=-0.91,f=-5.3!) USER MOD Single : A 47 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N GLU A 13 -15.149 9.923 5.353 1.00 0.00 N ATOM 156 CA GLU A 13 -16.173 10.499 4.442 1.00 0.00 C ATOM 157 C GLU A 13 -17.550 10.097 4.969 1.00 0.00 C ATOM 158 O GLU A 13 -18.359 10.939 5.301 1.00 0.00 O ATOM 159 CB GLU A 13 -15.957 9.936 3.017 1.00 0.00 C ATOM 160 CG GLU A 13 -16.836 10.684 1.967 1.00 0.00 C ATOM 161 CD GLU A 13 -18.355 10.392 2.123 1.00 0.00 C ATOM 162 OE1 GLU A 13 -18.682 9.213 2.218 1.00 0.00 O ATOM 163 OE2 GLU A 13 -19.109 11.352 2.143 1.00 0.00 O ATOM 0 HA GLU A 13 -16.095 11.586 4.403 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -14.906 10.027 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -16.198 8.873 3.004 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -16.667 11.757 2.059 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -16.518 10.396 0.965 1.00 0.00 H new ATOM 170 N ASN A 14 -17.774 8.812 5.030 1.00 0.00 N ATOM 171 CA ASN A 14 -19.084 8.249 5.519 1.00 0.00 C ATOM 172 C ASN A 14 -19.689 8.996 6.716 1.00 0.00 C ATOM 173 O ASN A 14 -20.894 9.127 6.848 1.00 0.00 O ATOM 174 CB ASN A 14 -18.870 6.773 5.894 1.00 0.00 C ATOM 175 CG ASN A 14 -18.320 5.972 4.711 1.00 0.00 C ATOM 176 OD1 ASN A 14 -18.060 6.557 3.579 1.00 0.00 O flip ATOM 177 ND2 ASN A 14 -18.114 4.782 4.803 1.00 0.00 N flip ATOM 0 H ASN A 14 -17.092 8.105 4.756 1.00 0.00 H new ATOM 0 HA ASN A 14 -19.799 8.365 4.705 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -18.179 6.706 6.734 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -19.814 6.339 6.222 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -18.309 4.297 5.679 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -17.746 4.265 4.005 1.00 0.00 H new ATOM 184 N ASN A 15 -18.819 9.470 7.566 1.00 0.00 N ATOM 185 CA ASN A 15 -19.280 10.219 8.778 1.00 0.00 C ATOM 186 C ASN A 15 -20.189 11.369 8.327 1.00 0.00 C ATOM 187 O ASN A 15 -21.253 11.575 8.879 1.00 0.00 O ATOM 188 CB ASN A 15 -18.026 10.755 9.564 1.00 0.00 C ATOM 189 CG ASN A 15 -17.667 12.183 9.147 1.00 0.00 C ATOM 190 OD1 ASN A 15 -18.162 13.137 9.708 1.00 0.00 O ATOM 191 ND2 ASN A 15 -16.830 12.385 8.175 1.00 0.00 N ATOM 0 H ASN A 15 -17.808 9.373 7.476 1.00 0.00 H new ATOM 0 HA ASN A 15 -19.845 9.568 9.445 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -18.228 10.728 10.635 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.175 10.098 9.384 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -16.597 13.337 7.892 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -16.406 11.592 7.694 1.00 0.00 H new ATOM 198 N CYS A 16 -19.754 12.077 7.318 1.00 0.00 N ATOM 199 CA CYS A 16 -20.559 13.216 6.810 1.00 0.00 C ATOM 200 C CYS A 16 -21.805 12.740 6.068 1.00 0.00 C ATOM 201 O CYS A 16 -22.686 13.533 5.787 1.00 0.00 O ATOM 202 CB CYS A 16 -19.704 14.041 5.879 1.00 0.00 C ATOM 203 SG CYS A 16 -18.052 14.541 6.434 1.00 0.00 S ATOM 0 H CYS A 16 -18.875 11.912 6.827 1.00 0.00 H new ATOM 0 HA CYS A 16 -20.886 13.812 7.662 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.586 13.479 4.952 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -20.259 14.946 5.634 1.00 0.00 H new ATOM 208 N ARG A 17 -21.860 11.465 5.775 1.00 0.00 N ATOM 209 CA ARG A 17 -23.064 10.968 5.048 1.00 0.00 C ATOM 210 C ARG A 17 -24.176 10.894 6.089 1.00 0.00 C ATOM 211 O ARG A 17 -25.284 11.333 5.844 1.00 0.00 O ATOM 212 CB ARG A 17 -22.738 9.595 4.457 1.00 0.00 C ATOM 213 CG ARG A 17 -23.926 9.097 3.594 1.00 0.00 C ATOM 214 CD ARG A 17 -23.453 8.075 2.536 1.00 0.00 C ATOM 215 NE ARG A 17 -22.296 8.661 1.785 1.00 0.00 N ATOM 216 CZ ARG A 17 -22.400 9.025 0.534 1.00 0.00 C ATOM 217 NH1 ARG A 17 -23.534 9.486 0.086 1.00 0.00 N ATOM 218 NH2 ARG A 17 -21.353 8.917 -0.231 1.00 0.00 N ATOM 0 H ARG A 17 -21.149 10.768 5.999 1.00 0.00 H new ATOM 0 HA ARG A 17 -23.370 11.612 4.224 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -21.836 9.656 3.849 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -22.535 8.884 5.258 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -24.679 8.639 4.235 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -24.401 9.944 3.099 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -23.158 7.142 3.017 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -24.266 7.837 1.851 1.00 0.00 H new ATOM 0 HE ARG A 17 -21.403 8.779 2.263 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -24.336 9.562 0.711 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -23.619 9.771 -0.890 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -20.478 8.555 0.150 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -21.407 9.194 -1.211 1.00 0.00 H new ATOM 232 N LYS A 18 -23.848 10.351 7.232 1.00 0.00 N ATOM 233 CA LYS A 18 -24.898 10.259 8.291 1.00 0.00 C ATOM 234 C LYS A 18 -25.123 11.690 8.788 1.00 0.00 C ATOM 235 O LYS A 18 -26.243 12.110 9.024 1.00 0.00 O ATOM 236 CB LYS A 18 -24.392 9.358 9.428 1.00 0.00 C ATOM 237 CG LYS A 18 -24.706 7.899 9.050 1.00 0.00 C ATOM 238 CD LYS A 18 -24.535 7.001 10.281 1.00 0.00 C ATOM 239 CE LYS A 18 -24.676 5.539 9.841 1.00 0.00 C ATOM 240 NZ LYS A 18 -24.400 4.641 10.992 1.00 0.00 N ATOM 0 H LYS A 18 -22.930 9.978 7.475 1.00 0.00 H new ATOM 0 HA LYS A 18 -25.827 9.829 7.917 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -23.320 9.492 9.573 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -24.877 9.621 10.368 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -25.725 7.822 8.670 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -24.042 7.569 8.251 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -23.559 7.167 10.738 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -25.285 7.244 11.034 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -25.681 5.359 9.460 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -23.984 5.326 9.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -24.496 3.650 10.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -23.433 4.805 11.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -25.078 4.838 11.756 1.00 0.00 H new ATOM 254 N LYS A 19 -24.033 12.401 8.931 1.00 0.00 N ATOM 255 CA LYS A 19 -24.100 13.818 9.401 1.00 0.00 C ATOM 256 C LYS A 19 -25.088 14.611 8.527 1.00 0.00 C ATOM 257 O LYS A 19 -26.010 15.194 9.056 1.00 0.00 O ATOM 258 CB LYS A 19 -22.678 14.432 9.324 1.00 0.00 C ATOM 259 CG LYS A 19 -22.346 15.265 10.578 1.00 0.00 C ATOM 260 CD LYS A 19 -23.306 16.471 10.729 1.00 0.00 C ATOM 261 CE LYS A 19 -22.608 17.574 11.554 1.00 0.00 C ATOM 262 NZ LYS A 19 -23.605 18.574 12.035 1.00 0.00 N ATOM 0 H LYS A 19 -23.092 12.057 8.741 1.00 0.00 H new ATOM 0 HA LYS A 19 -24.454 13.859 10.431 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -21.943 13.635 9.212 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -22.602 15.062 8.438 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -22.412 14.633 11.464 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -21.318 15.622 10.517 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -23.584 16.855 9.748 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -24.227 16.159 11.222 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -22.091 17.129 12.404 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -21.852 18.069 10.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -23.120 19.309 12.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -24.080 19.011 11.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -24.311 18.100 12.633 1.00 0.00 H new ATOM 276 N TYR A 20 -24.887 14.614 7.228 1.00 0.00 N ATOM 277 CA TYR A 20 -25.801 15.363 6.296 1.00 0.00 C ATOM 278 C TYR A 20 -27.258 15.052 6.662 1.00 0.00 C ATOM 279 O TYR A 20 -28.120 15.906 6.636 1.00 0.00 O ATOM 280 CB TYR A 20 -25.445 14.929 4.809 1.00 0.00 C ATOM 281 CG TYR A 20 -26.685 14.755 3.893 1.00 0.00 C ATOM 282 CD1 TYR A 20 -27.548 15.804 3.682 1.00 0.00 C ATOM 283 CD2 TYR A 20 -26.956 13.559 3.255 1.00 0.00 C ATOM 284 CE1 TYR A 20 -28.648 15.686 2.863 1.00 0.00 C ATOM 285 CE2 TYR A 20 -28.064 13.434 2.430 1.00 0.00 C ATOM 286 CZ TYR A 20 -28.919 14.500 2.227 1.00 0.00 C ATOM 287 OH TYR A 20 -30.023 14.382 1.405 1.00 0.00 O ATOM 0 H TYR A 20 -24.120 14.124 6.767 1.00 0.00 H new ATOM 0 HA TYR A 20 -25.670 16.442 6.382 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.783 15.676 4.371 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -24.891 13.991 4.837 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -27.358 16.747 4.173 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -26.299 12.714 3.400 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -29.303 16.533 2.720 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.261 12.492 1.940 1.00 0.00 H new ATOM 0 HH TYR A 20 -30.061 13.475 1.036 1.00 0.00 H new ATOM 297 N ASP A 21 -27.496 13.822 7.005 1.00 0.00 N ATOM 298 CA ASP A 21 -28.877 13.419 7.379 1.00 0.00 C ATOM 299 C ASP A 21 -29.293 13.998 8.746 1.00 0.00 C ATOM 300 O ASP A 21 -30.220 14.781 8.826 1.00 0.00 O ATOM 301 CB ASP A 21 -28.905 11.880 7.376 1.00 0.00 C ATOM 302 CG ASP A 21 -29.555 11.383 6.073 1.00 0.00 C ATOM 303 OD1 ASP A 21 -28.901 11.504 5.048 1.00 0.00 O ATOM 304 OD2 ASP A 21 -30.674 10.906 6.181 1.00 0.00 O ATOM 0 H ASP A 21 -26.798 13.079 7.043 1.00 0.00 H new ATOM 0 HA ASP A 21 -29.599 13.817 6.666 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -27.892 11.487 7.463 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -29.464 11.514 8.237 1.00 0.00 H new ATOM 309 N LEU A 22 -28.598 13.610 9.785 1.00 0.00 N ATOM 310 CA LEU A 22 -28.918 14.113 11.167 1.00 0.00 C ATOM 311 C LEU A 22 -28.974 15.650 11.197 1.00 0.00 C ATOM 312 O LEU A 22 -29.772 16.249 11.891 1.00 0.00 O ATOM 313 CB LEU A 22 -27.834 13.630 12.154 1.00 0.00 C ATOM 314 CG LEU A 22 -27.768 12.074 12.182 1.00 0.00 C ATOM 315 CD1 LEU A 22 -26.298 11.627 12.291 1.00 0.00 C ATOM 316 CD2 LEU A 22 -28.539 11.550 13.407 1.00 0.00 C ATOM 0 H LEU A 22 -27.813 12.960 9.740 1.00 0.00 H new ATOM 0 HA LEU A 22 -29.894 13.722 11.455 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -26.865 14.035 11.864 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -28.051 14.008 13.153 1.00 0.00 H new ATOM 0 HG LEU A 22 -28.211 11.677 11.268 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -26.249 10.538 12.311 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -25.740 12.000 11.432 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -25.863 12.026 13.207 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -28.493 10.461 13.427 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -28.091 11.949 14.317 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -29.580 11.868 13.345 1.00 0.00 H new ATOM 328 N CYS A 23 -28.088 16.203 10.417 1.00 0.00 N ATOM 329 CA CYS A 23 -27.923 17.683 10.257 1.00 0.00 C ATOM 330 C CYS A 23 -29.204 18.342 9.759 1.00 0.00 C ATOM 331 O CYS A 23 -29.473 19.491 10.056 1.00 0.00 O ATOM 332 CB CYS A 23 -26.778 17.938 9.257 1.00 0.00 C ATOM 333 SG CYS A 23 -26.603 19.567 8.480 1.00 0.00 S ATOM 0 H CYS A 23 -27.435 15.660 9.852 1.00 0.00 H new ATOM 0 HA CYS A 23 -27.691 18.120 11.228 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -25.842 17.722 9.773 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -26.877 17.205 8.456 1.00 0.00 H new ATOM 338 N ILE A 24 -29.976 17.589 9.022 1.00 0.00 N ATOM 339 CA ILE A 24 -31.243 18.147 8.484 1.00 0.00 C ATOM 340 C ILE A 24 -32.304 18.290 9.574 1.00 0.00 C ATOM 341 O ILE A 24 -33.289 17.584 9.674 1.00 0.00 O ATOM 342 CB ILE A 24 -31.689 17.206 7.299 1.00 0.00 C ATOM 343 CG1 ILE A 24 -30.961 17.734 6.055 1.00 0.00 C ATOM 344 CG2 ILE A 24 -33.186 17.299 6.973 1.00 0.00 C ATOM 345 CD1 ILE A 24 -30.684 16.610 5.066 1.00 0.00 C ATOM 0 H ILE A 24 -29.783 16.619 8.772 1.00 0.00 H new ATOM 0 HA ILE A 24 -31.100 19.161 8.110 1.00 0.00 H new ATOM 0 HB ILE A 24 -31.464 16.177 7.578 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -31.565 18.504 5.576 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -30.022 18.203 6.350 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -33.421 16.626 6.149 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -33.768 17.016 7.850 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -33.433 18.322 6.688 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -30.168 17.012 4.194 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -30.060 15.853 5.541 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -31.626 16.159 4.754 1.00 0.00 H new ATOM 357 N ARG A 25 -32.078 19.261 10.402 1.00 0.00 N ATOM 358 CA ARG A 25 -33.026 19.531 11.506 1.00 0.00 C ATOM 359 C ARG A 25 -33.980 20.503 10.825 1.00 0.00 C ATOM 360 O ARG A 25 -34.165 21.620 11.274 1.00 0.00 O ATOM 361 CB ARG A 25 -32.301 20.210 12.659 1.00 0.00 C ATOM 362 CG ARG A 25 -31.278 19.270 13.324 1.00 0.00 C ATOM 363 CD ARG A 25 -31.967 18.144 14.119 1.00 0.00 C ATOM 364 NE ARG A 25 -32.174 16.987 13.200 1.00 0.00 N ATOM 365 CZ ARG A 25 -33.322 16.359 13.176 1.00 0.00 C ATOM 366 NH1 ARG A 25 -33.812 15.877 14.286 1.00 0.00 N ATOM 367 NH2 ARG A 25 -33.950 16.229 12.045 1.00 0.00 N ATOM 0 H ARG A 25 -31.271 19.884 10.361 1.00 0.00 H new ATOM 0 HA ARG A 25 -33.505 18.649 11.932 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -31.791 21.102 12.293 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -33.028 20.540 13.401 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -30.635 18.834 12.560 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -30.636 19.845 13.991 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -31.354 17.849 14.970 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -32.921 18.489 14.518 1.00 0.00 H new ATOM 0 HE ARG A 25 -31.417 16.684 12.587 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -33.301 15.992 15.161 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -34.706 15.386 14.278 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -33.547 16.614 11.191 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -34.846 15.742 12.012 1.00 0.00 H new ATOM 381 N CYS A 26 -34.579 20.050 9.746 1.00 0.00 N ATOM 382 CA CYS A 26 -35.525 20.961 9.025 1.00 0.00 C ATOM 383 C CYS A 26 -36.643 21.377 9.967 1.00 0.00 C ATOM 384 O CYS A 26 -37.367 22.322 9.731 1.00 0.00 O ATOM 385 CB CYS A 26 -36.188 20.314 7.846 1.00 0.00 C ATOM 386 SG CYS A 26 -35.122 19.703 6.518 1.00 0.00 S ATOM 0 H CYS A 26 -34.459 19.120 9.345 1.00 0.00 H new ATOM 0 HA CYS A 26 -34.925 21.803 8.679 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -36.782 19.477 8.212 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -36.883 21.034 7.415 1.00 0.00 H new ATOM 391 N GLN A 27 -36.735 20.626 11.030 1.00 0.00 N ATOM 392 CA GLN A 27 -37.772 20.898 12.039 1.00 0.00 C ATOM 393 C GLN A 27 -37.143 21.620 13.228 1.00 0.00 C ATOM 394 O GLN A 27 -36.032 21.318 13.626 1.00 0.00 O ATOM 395 CB GLN A 27 -38.390 19.589 12.530 1.00 0.00 C ATOM 396 CG GLN A 27 -37.258 18.590 12.914 1.00 0.00 C ATOM 397 CD GLN A 27 -37.048 17.593 11.772 1.00 0.00 C ATOM 398 OE1 GLN A 27 -36.688 16.451 11.964 1.00 0.00 O ATOM 399 NE2 GLN A 27 -37.267 18.008 10.554 1.00 0.00 N ATOM 0 H GLN A 27 -36.128 19.833 11.236 1.00 0.00 H new ATOM 0 HA GLN A 27 -38.547 21.517 11.587 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -39.030 19.778 13.392 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -39.021 19.158 11.752 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -36.333 19.131 13.113 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -37.521 18.060 13.830 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -37.570 18.968 10.389 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -37.135 17.372 9.767 1.00 0.00 H new ATOM 408 N GLY A 28 -37.865 22.559 13.767 1.00 0.00 N ATOM 409 CA GLY A 28 -37.330 23.308 14.935 1.00 0.00 C ATOM 410 C GLY A 28 -36.141 24.175 14.525 1.00 0.00 C ATOM 411 O GLY A 28 -36.297 25.336 14.198 1.00 0.00 O ATOM 0 H GLY A 28 -38.794 22.839 13.453 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -38.113 23.935 15.360 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -37.024 22.608 15.713 1.00 0.00 H new ATOM 415 N LYS A 29 -34.992 23.551 14.556 1.00 0.00 N ATOM 416 CA LYS A 29 -33.708 24.230 14.190 1.00 0.00 C ATOM 417 C LYS A 29 -33.887 24.977 12.872 1.00 0.00 C ATOM 418 O LYS A 29 -33.507 26.125 12.769 1.00 0.00 O ATOM 419 CB LYS A 29 -32.617 23.170 14.062 1.00 0.00 C ATOM 420 CG LYS A 29 -31.251 23.794 13.684 1.00 0.00 C ATOM 421 CD LYS A 29 -30.073 22.977 14.280 1.00 0.00 C ATOM 422 CE LYS A 29 -29.274 23.853 15.265 1.00 0.00 C ATOM 423 NZ LYS A 29 -30.163 24.355 16.352 1.00 0.00 N ATOM 0 H LYS A 29 -34.886 22.573 14.827 1.00 0.00 H new ATOM 0 HA LYS A 29 -33.424 24.949 14.959 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -32.522 22.631 15.004 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -32.906 22.441 13.305 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -31.155 23.835 12.599 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -31.205 24.821 14.047 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -30.454 22.093 14.792 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -29.421 22.626 13.480 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -28.455 23.275 15.694 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -28.827 24.694 14.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -29.605 24.500 17.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -30.591 25.257 16.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -30.913 23.659 16.536 1.00 0.00 H new ATOM 437 N TRP A 30 -34.454 24.315 11.895 1.00 0.00 N ATOM 438 CA TRP A 30 -34.662 24.999 10.586 1.00 0.00 C ATOM 439 C TRP A 30 -36.175 25.206 10.362 1.00 0.00 C ATOM 440 O TRP A 30 -36.665 25.062 9.257 1.00 0.00 O ATOM 441 CB TRP A 30 -34.129 24.151 9.444 1.00 0.00 C ATOM 442 CG TRP A 30 -32.613 24.030 9.394 1.00 0.00 C ATOM 443 CD1 TRP A 30 -31.800 23.400 10.273 1.00 0.00 C ATOM 444 CD2 TRP A 30 -31.777 24.520 8.450 1.00 0.00 C ATOM 445 NE1 TRP A 30 -30.534 23.474 9.934 1.00 0.00 N ATOM 446 CE2 TRP A 30 -30.484 24.156 8.817 1.00 0.00 C ATOM 447 CE3 TRP A 30 -32.024 25.237 7.305 1.00 0.00 C ATOM 448 CZ2 TRP A 30 -29.423 24.543 7.995 1.00 0.00 C ATOM 449 CZ3 TRP A 30 -30.981 25.617 6.497 1.00 0.00 C ATOM 450 CH2 TRP A 30 -29.676 25.276 6.832 1.00 0.00 C ATOM 0 H TRP A 30 -34.776 23.349 11.946 1.00 0.00 H new ATOM 0 HA TRP A 30 -34.133 25.952 10.607 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -34.557 23.152 9.521 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -34.477 24.575 8.502 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -32.154 22.891 11.158 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -29.743 23.078 10.442 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -33.037 25.502 7.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -28.410 24.277 8.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -31.175 26.183 5.598 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -28.858 25.577 6.194 1.00 0.00 H new ATOM 461 N ALA A 31 -36.874 25.537 11.416 1.00 0.00 N ATOM 462 CA ALA A 31 -38.352 25.767 11.356 1.00 0.00 C ATOM 463 C ALA A 31 -38.768 26.810 10.317 1.00 0.00 C ATOM 464 O ALA A 31 -39.074 27.947 10.625 1.00 0.00 O ATOM 465 CB ALA A 31 -38.834 26.202 12.752 1.00 0.00 C ATOM 0 H ALA A 31 -36.471 25.662 12.345 1.00 0.00 H new ATOM 0 HA ALA A 31 -38.817 24.831 11.047 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -39.910 26.374 12.728 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -38.608 25.419 13.475 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -38.326 27.121 13.042 1.00 0.00 H new ATOM 471 N GLY A 32 -38.754 26.363 9.092 1.00 0.00 N ATOM 472 CA GLY A 32 -39.145 27.277 7.979 1.00 0.00 C ATOM 473 C GLY A 32 -37.943 27.694 7.159 1.00 0.00 C ATOM 474 O GLY A 32 -38.048 28.428 6.198 1.00 0.00 O ATOM 0 H GLY A 32 -38.493 25.417 8.814 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -39.871 26.780 7.336 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -39.634 28.162 8.387 1.00 0.00 H new ATOM 478 N LYS A 33 -36.823 27.191 7.590 1.00 0.00 N ATOM 479 CA LYS A 33 -35.529 27.468 6.920 1.00 0.00 C ATOM 480 C LYS A 33 -35.317 26.265 5.981 1.00 0.00 C ATOM 481 O LYS A 33 -34.304 26.166 5.317 1.00 0.00 O ATOM 482 CB LYS A 33 -34.414 27.557 7.999 1.00 0.00 C ATOM 483 CG LYS A 33 -34.552 28.884 8.794 1.00 0.00 C ATOM 484 CD LYS A 33 -35.614 28.760 9.920 1.00 0.00 C ATOM 485 CE LYS A 33 -35.914 30.154 10.519 1.00 0.00 C ATOM 486 NZ LYS A 33 -37.378 30.306 10.764 1.00 0.00 N ATOM 0 H LYS A 33 -36.751 26.581 8.404 1.00 0.00 H new ATOM 0 HA LYS A 33 -35.511 28.407 6.367 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -34.484 26.707 8.678 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -33.433 27.507 7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -33.589 29.152 9.228 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -34.831 29.690 8.115 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -36.529 28.322 9.522 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -35.253 28.090 10.700 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -35.367 30.282 11.453 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -35.569 30.932 9.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -37.532 30.692 11.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -37.783 30.954 10.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -37.841 29.378 10.688 1.00 0.00 H new ATOM 500 N ARG A 34 -36.300 25.387 5.963 1.00 0.00 N ATOM 501 CA ARG A 34 -36.305 24.144 5.115 1.00 0.00 C ATOM 502 C ARG A 34 -35.499 24.364 3.837 1.00 0.00 C ATOM 503 O ARG A 34 -34.636 23.585 3.491 1.00 0.00 O ATOM 504 CB ARG A 34 -37.768 23.777 4.745 1.00 0.00 C ATOM 505 CG ARG A 34 -38.212 22.495 5.475 1.00 0.00 C ATOM 506 CD ARG A 34 -37.559 21.234 4.843 1.00 0.00 C ATOM 507 NE ARG A 34 -38.503 20.661 3.834 1.00 0.00 N ATOM 508 CZ ARG A 34 -39.194 19.581 4.098 1.00 0.00 C ATOM 509 NH1 ARG A 34 -38.635 18.582 4.724 1.00 0.00 N ATOM 510 NH2 ARG A 34 -40.440 19.537 3.722 1.00 0.00 N ATOM 0 H ARG A 34 -37.140 25.490 6.532 1.00 0.00 H new ATOM 0 HA ARG A 34 -35.850 23.331 5.682 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -38.432 24.600 5.009 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -37.851 23.634 3.668 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -37.939 22.560 6.528 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -39.298 22.406 5.432 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -36.613 21.495 4.370 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -37.337 20.497 5.614 1.00 0.00 H new ATOM 0 HE ARG A 34 -38.610 21.118 2.928 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -37.657 18.641 5.009 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -39.176 17.742 4.929 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -40.854 20.332 3.235 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -41.002 18.708 3.915 1.00 0.00 H new ATOM 524 N GLY A 35 -35.847 25.452 3.193 1.00 0.00 N ATOM 525 CA GLY A 35 -35.217 25.914 1.912 1.00 0.00 C ATOM 526 C GLY A 35 -33.768 25.470 1.769 1.00 0.00 C ATOM 527 O GLY A 35 -33.331 25.127 0.688 1.00 0.00 O ATOM 0 H GLY A 35 -36.585 26.074 3.524 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -35.794 25.530 1.071 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -35.265 27.002 1.861 1.00 0.00 H new ATOM 531 N LYS A 36 -33.076 25.511 2.878 1.00 0.00 N ATOM 532 CA LYS A 36 -31.650 25.102 2.892 1.00 0.00 C ATOM 533 C LYS A 36 -31.347 24.039 3.958 1.00 0.00 C ATOM 534 O LYS A 36 -30.231 23.556 3.937 1.00 0.00 O ATOM 535 CB LYS A 36 -30.786 26.374 3.114 1.00 0.00 C ATOM 536 CG LYS A 36 -30.070 26.740 1.788 1.00 0.00 C ATOM 537 CD LYS A 36 -30.036 28.276 1.588 1.00 0.00 C ATOM 538 CE LYS A 36 -28.661 28.688 1.028 1.00 0.00 C ATOM 539 NZ LYS A 36 -27.748 29.039 2.149 1.00 0.00 N ATOM 0 H LYS A 36 -33.446 25.814 3.779 1.00 0.00 H new ATOM 0 HA LYS A 36 -31.410 24.637 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -31.414 27.202 3.443 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -30.053 26.198 3.901 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -29.053 26.347 1.798 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -30.585 26.271 0.950 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -30.827 28.582 0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -30.222 28.782 2.536 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -28.237 27.872 0.442 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -28.771 29.539 0.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -26.821 29.317 1.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -28.151 29.830 2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -27.633 28.216 2.774 1.00 0.00 H new ATOM 553 N CYS A 37 -32.268 23.676 4.839 1.00 0.00 N ATOM 554 CA CYS A 37 -31.943 22.619 5.878 1.00 0.00 C ATOM 555 C CYS A 37 -31.359 21.441 5.132 1.00 0.00 C ATOM 556 O CYS A 37 -30.516 20.693 5.587 1.00 0.00 O ATOM 557 CB CYS A 37 -33.193 22.091 6.609 1.00 0.00 C ATOM 558 SG CYS A 37 -34.480 21.367 5.560 1.00 0.00 S ATOM 0 H CYS A 37 -33.213 24.056 4.885 1.00 0.00 H new ATOM 0 HA CYS A 37 -31.274 23.064 6.615 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -32.876 21.339 7.332 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -33.633 22.912 7.175 1.00 0.00 H new ATOM 563 N ALA A 38 -31.889 21.348 3.950 1.00 0.00 N ATOM 564 CA ALA A 38 -31.462 20.270 3.062 1.00 0.00 C ATOM 565 C ALA A 38 -30.146 20.610 2.360 1.00 0.00 C ATOM 566 O ALA A 38 -29.109 20.156 2.801 1.00 0.00 O ATOM 567 CB ALA A 38 -32.614 20.045 2.074 1.00 0.00 C ATOM 0 H ALA A 38 -32.598 21.977 3.571 1.00 0.00 H new ATOM 0 HA ALA A 38 -31.256 19.355 3.618 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -32.349 19.246 1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -33.514 19.767 2.622 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -32.798 20.962 1.515 1.00 0.00 H new ATOM 573 N ALA A 39 -30.218 21.375 1.298 1.00 0.00 N ATOM 574 CA ALA A 39 -28.999 21.786 0.519 1.00 0.00 C ATOM 575 C ALA A 39 -27.752 21.936 1.401 1.00 0.00 C ATOM 576 O ALA A 39 -26.694 21.395 1.140 1.00 0.00 O ATOM 577 CB ALA A 39 -29.285 23.119 -0.171 1.00 0.00 C ATOM 0 H ALA A 39 -31.093 21.743 0.926 1.00 0.00 H new ATOM 0 HA ALA A 39 -28.790 20.999 -0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -28.409 23.429 -0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -30.134 23.005 -0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -29.517 23.875 0.579 1.00 0.00 H new ATOM 583 N HIS A 40 -27.964 22.691 2.443 1.00 0.00 N ATOM 584 CA HIS A 40 -26.879 22.963 3.421 1.00 0.00 C ATOM 585 C HIS A 40 -26.287 21.690 3.951 1.00 0.00 C ATOM 586 O HIS A 40 -25.090 21.524 3.969 1.00 0.00 O ATOM 587 CB HIS A 40 -27.413 23.744 4.618 1.00 0.00 C ATOM 588 CG HIS A 40 -26.214 24.201 5.505 1.00 0.00 C ATOM 589 ND1 HIS A 40 -25.141 23.473 5.717 1.00 0.00 N ATOM 590 CD2 HIS A 40 -26.096 25.396 6.183 1.00 0.00 C ATOM 591 CE1 HIS A 40 -24.443 24.247 6.494 1.00 0.00 C ATOM 592 NE2 HIS A 40 -24.951 25.411 6.813 1.00 0.00 N ATOM 0 H HIS A 40 -28.856 23.136 2.659 1.00 0.00 H new ATOM 0 HA HIS A 40 -26.120 23.538 2.890 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -27.981 24.610 4.279 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -28.095 23.123 5.199 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -26.829 26.189 6.192 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -23.476 23.940 6.864 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -24.554 26.143 7.403 1.00 0.00 H new ATOM 600 N CYS A 41 -27.122 20.802 4.374 1.00 0.00 N ATOM 601 CA CYS A 41 -26.585 19.537 4.919 1.00 0.00 C ATOM 602 C CYS A 41 -26.069 18.659 3.791 1.00 0.00 C ATOM 603 O CYS A 41 -25.118 17.926 3.970 1.00 0.00 O ATOM 604 CB CYS A 41 -27.732 18.930 5.687 1.00 0.00 C ATOM 605 SG CYS A 41 -28.186 19.758 7.233 1.00 0.00 S ATOM 0 H CYS A 41 -28.138 20.891 4.368 1.00 0.00 H new ATOM 0 HA CYS A 41 -25.727 19.673 5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -28.608 18.912 5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -27.482 17.894 5.914 1.00 0.00 H new ATOM 610 N ILE A 42 -26.666 18.726 2.636 1.00 0.00 N ATOM 611 CA ILE A 42 -26.153 17.855 1.534 1.00 0.00 C ATOM 612 C ILE A 42 -24.689 18.206 1.265 1.00 0.00 C ATOM 613 O ILE A 42 -23.868 17.338 1.021 1.00 0.00 O ATOM 614 CB ILE A 42 -27.054 18.073 0.264 1.00 0.00 C ATOM 615 CG1 ILE A 42 -27.432 16.692 -0.346 1.00 0.00 C ATOM 616 CG2 ILE A 42 -26.322 18.887 -0.825 1.00 0.00 C ATOM 617 CD1 ILE A 42 -28.654 16.837 -1.285 1.00 0.00 C ATOM 0 H ILE A 42 -27.461 19.323 2.406 1.00 0.00 H new ATOM 0 HA ILE A 42 -26.199 16.801 1.808 1.00 0.00 H new ATOM 0 HB ILE A 42 -27.940 18.622 0.583 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -26.585 16.287 -0.900 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -27.659 15.984 0.451 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -26.978 19.016 -1.686 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -26.049 19.864 -0.427 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -25.421 18.356 -1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -28.908 15.864 -1.705 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -29.503 17.221 -0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -28.413 17.529 -2.092 1.00 0.00 H new ATOM 629 N ILE A 43 -24.409 19.484 1.329 1.00 0.00 N ATOM 630 CA ILE A 43 -23.004 19.876 1.076 1.00 0.00 C ATOM 631 C ILE A 43 -22.059 19.156 2.044 1.00 0.00 C ATOM 632 O ILE A 43 -20.876 19.069 1.787 1.00 0.00 O ATOM 633 CB ILE A 43 -22.886 21.434 1.190 1.00 0.00 C ATOM 634 CG1 ILE A 43 -21.647 21.824 0.349 1.00 0.00 C ATOM 635 CG2 ILE A 43 -22.693 21.941 2.624 1.00 0.00 C ATOM 636 CD1 ILE A 43 -22.032 21.895 -1.144 1.00 0.00 C ATOM 0 H ILE A 43 -25.064 20.238 1.536 1.00 0.00 H new ATOM 0 HA ILE A 43 -22.709 19.577 0.070 1.00 0.00 H new ATOM 0 HB ILE A 43 -23.816 21.884 0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -21.259 22.787 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -20.852 21.093 0.495 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -22.620 23.029 2.619 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -23.543 21.637 3.235 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -21.778 21.518 3.039 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -21.157 22.170 -1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -22.399 20.922 -1.472 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -22.813 22.643 -1.283 1.00 0.00 H new ATOM 648 N GLN A 44 -22.584 18.632 3.118 1.00 0.00 N ATOM 649 CA GLN A 44 -21.687 17.923 4.087 1.00 0.00 C ATOM 650 C GLN A 44 -21.295 16.556 3.506 1.00 0.00 C ATOM 651 O GLN A 44 -20.121 16.243 3.469 1.00 0.00 O ATOM 652 CB GLN A 44 -22.439 17.771 5.446 1.00 0.00 C ATOM 653 CG GLN A 44 -22.186 18.971 6.422 1.00 0.00 C ATOM 654 CD GLN A 44 -22.318 20.337 5.734 1.00 0.00 C ATOM 655 OE1 GLN A 44 -21.346 20.748 4.971 1.00 0.00 O flip ATOM 656 NE2 GLN A 44 -23.299 21.043 5.882 1.00 0.00 N flip ATOM 0 H GLN A 44 -23.573 18.660 3.367 1.00 0.00 H new ATOM 0 HA GLN A 44 -20.773 18.492 4.257 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -23.509 17.684 5.256 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -22.124 16.845 5.928 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -22.894 18.916 7.249 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -21.188 18.880 6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -24.066 20.731 6.477 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -23.353 21.946 5.411 1.00 0.00 H new ATOM 665 N LYS A 45 -22.248 15.779 3.050 1.00 0.00 N ATOM 666 CA LYS A 45 -21.911 14.422 2.469 1.00 0.00 C ATOM 667 C LYS A 45 -21.139 14.606 1.163 1.00 0.00 C ATOM 668 O LYS A 45 -20.594 13.675 0.604 1.00 0.00 O ATOM 669 CB LYS A 45 -23.214 13.623 2.192 1.00 0.00 C ATOM 670 CG LYS A 45 -24.122 14.331 1.142 1.00 0.00 C ATOM 671 CD LYS A 45 -24.923 13.284 0.313 1.00 0.00 C ATOM 672 CE LYS A 45 -24.251 13.039 -1.066 1.00 0.00 C ATOM 673 NZ LYS A 45 -25.277 12.613 -2.068 1.00 0.00 N ATOM 0 H LYS A 45 -23.240 16.015 3.051 1.00 0.00 H new ATOM 0 HA LYS A 45 -21.300 13.870 3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -22.958 12.625 1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -23.767 13.497 3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -24.812 15.007 1.647 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -23.510 14.939 0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -24.983 12.346 0.865 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -25.945 13.634 0.167 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -23.756 13.949 -1.405 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -23.481 12.273 -0.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -24.818 12.451 -2.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -25.731 11.734 -1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -25.996 13.358 -2.166 1.00 0.00 H new ATOM 687 N ASN A 46 -21.120 15.826 0.706 1.00 0.00 N ATOM 688 CA ASN A 46 -20.405 16.167 -0.546 1.00 0.00 C ATOM 689 C ASN A 46 -18.978 16.556 -0.131 1.00 0.00 C ATOM 690 O ASN A 46 -18.049 15.806 -0.361 1.00 0.00 O ATOM 691 CB ASN A 46 -21.166 17.325 -1.208 1.00 0.00 C ATOM 692 CG ASN A 46 -20.325 17.919 -2.326 1.00 0.00 C ATOM 693 OD1 ASN A 46 -19.290 18.506 -2.106 1.00 0.00 O ATOM 694 ND2 ASN A 46 -20.708 17.808 -3.556 1.00 0.00 N ATOM 0 H ASN A 46 -21.581 16.615 1.160 1.00 0.00 H new ATOM 0 HA ASN A 46 -20.353 15.350 -1.265 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -22.116 16.968 -1.605 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -21.397 18.091 -0.468 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -20.143 18.209 -4.304 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -21.575 17.319 -3.778 1.00 0.00 H new ATOM 701 N ASN A 47 -18.873 17.714 0.479 1.00 0.00 N ATOM 702 CA ASN A 47 -17.560 18.282 0.968 1.00 0.00 C ATOM 703 C ASN A 47 -16.541 17.193 1.343 1.00 0.00 C ATOM 704 O ASN A 47 -15.418 17.136 0.882 1.00 0.00 O ATOM 705 CB ASN A 47 -17.856 19.169 2.203 1.00 0.00 C ATOM 706 CG ASN A 47 -16.802 20.247 2.450 1.00 0.00 C ATOM 707 OD1 ASN A 47 -15.718 20.254 1.912 1.00 0.00 O ATOM 708 ND2 ASN A 47 -17.094 21.205 3.279 1.00 0.00 N ATOM 0 H ASN A 47 -19.674 18.317 0.668 1.00 0.00 H new ATOM 0 HA ASN A 47 -17.112 18.859 0.159 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -18.827 19.646 2.073 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -17.928 18.535 3.086 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -16.415 21.943 3.465 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -18.002 21.218 3.743 1.00 0.00 H new ATOM 715 N CYS A 48 -17.036 16.350 2.202 1.00 0.00 N ATOM 716 CA CYS A 48 -16.272 15.187 2.755 1.00 0.00 C ATOM 717 C CYS A 48 -15.543 14.370 1.658 1.00 0.00 C ATOM 718 O CYS A 48 -14.376 14.030 1.768 1.00 0.00 O ATOM 719 CB CYS A 48 -17.293 14.346 3.512 1.00 0.00 C ATOM 720 SG CYS A 48 -16.809 13.640 5.109 1.00 0.00 S ATOM 0 H CYS A 48 -17.987 16.421 2.564 1.00 0.00 H new ATOM 0 HA CYS A 48 -15.471 15.528 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -18.177 14.963 3.675 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -17.594 13.524 2.862 1.00 0.00 H new ATOM 725 N LYS A 49 -16.255 14.073 0.601 1.00 0.00 N ATOM 726 CA LYS A 49 -15.650 13.282 -0.526 1.00 0.00 C ATOM 727 C LYS A 49 -14.474 14.030 -1.185 1.00 0.00 C ATOM 728 O LYS A 49 -13.746 13.472 -1.984 1.00 0.00 O ATOM 729 CB LYS A 49 -16.745 12.988 -1.586 1.00 0.00 C ATOM 730 CG LYS A 49 -17.417 11.648 -1.227 1.00 0.00 C ATOM 731 CD LYS A 49 -18.364 11.178 -2.345 1.00 0.00 C ATOM 732 CE LYS A 49 -18.925 9.793 -1.955 1.00 0.00 C ATOM 733 NZ LYS A 49 -17.991 8.706 -2.372 1.00 0.00 N ATOM 0 H LYS A 49 -17.230 14.342 0.465 1.00 0.00 H new ATOM 0 HA LYS A 49 -15.259 12.351 -0.117 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -17.483 13.790 -1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.306 12.938 -2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -16.652 10.891 -1.053 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -17.975 11.757 -0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -19.176 11.892 -2.480 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -17.831 11.118 -3.294 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -19.082 9.750 -0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -19.897 9.644 -2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -18.388 7.784 -2.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -17.861 8.736 -3.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.072 8.839 -1.903 1.00 0.00 H new ATOM 747 N GLY A 50 -14.329 15.279 -0.823 1.00 0.00 N ATOM 748 CA GLY A 50 -13.224 16.127 -1.377 1.00 0.00 C ATOM 749 C GLY A 50 -12.237 16.462 -0.254 1.00 0.00 C ATOM 750 O GLY A 50 -11.435 17.370 -0.372 1.00 0.00 O ATOM 0 H GLY A 50 -14.937 15.756 -0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -12.713 15.599 -2.182 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -13.631 17.043 -1.805 1.00 0.00 H new