USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -42:sc= 0.884 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.0788 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.18 K(o=-0.18,f=-7.9!) USER MOD Single : A 42 ASN : amide:sc= -0.0355 X(o=-0.036,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.764 19.746 -12.256 1.00 0.00 N ATOM 144 CA GLY A 11 -5.208 20.328 -13.464 1.00 0.00 C ATOM 145 C GLY A 11 -3.699 20.196 -13.530 1.00 0.00 C ATOM 146 O GLY A 11 -3.159 19.629 -14.480 1.00 0.00 O ATOM 0 HA2 GLY A 11 -5.650 19.843 -14.334 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.480 21.382 -13.514 1.00 0.00 H new ATOM 150 N TYR A 12 -3.017 20.721 -12.518 1.00 0.00 N ATOM 151 CA TYR A 12 -1.561 20.663 -12.467 1.00 0.00 C ATOM 152 C TYR A 12 -1.086 19.288 -12.009 1.00 0.00 C ATOM 153 O TYR A 12 -1.832 18.539 -11.378 1.00 0.00 O ATOM 154 CB TYR A 12 -1.019 21.742 -11.527 1.00 0.00 C ATOM 155 CG TYR A 12 -1.083 23.137 -12.106 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.296 23.699 -12.484 1.00 0.00 C ATOM 157 CD2 TYR A 12 0.070 23.894 -12.275 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.359 24.973 -13.014 1.00 0.00 C ATOM 159 CE2 TYR A 12 0.016 25.169 -12.803 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.201 25.704 -13.171 1.00 0.00 C ATOM 161 OH TYR A 12 -1.258 26.974 -13.698 1.00 0.00 O ATOM 0 H TYR A 12 -3.449 21.191 -11.722 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.180 20.842 -13.473 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.585 21.718 -10.596 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.016 21.508 -11.278 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.206 23.130 -12.361 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.025 23.478 -11.989 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.310 25.394 -13.304 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.922 25.744 -12.927 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.355 27.351 -13.740 1.00 0.00 H new ATOM 171 N PHE A 13 0.162 18.962 -12.330 1.00 0.00 N ATOM 172 CA PHE A 13 0.738 17.677 -11.952 1.00 0.00 C ATOM 173 C PHE A 13 2.223 17.820 -11.632 1.00 0.00 C ATOM 174 O PHE A 13 2.913 18.701 -12.146 1.00 0.00 O ATOM 175 CB PHE A 13 0.543 16.657 -13.076 1.00 0.00 C ATOM 176 CG PHE A 13 1.696 16.596 -14.037 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.958 17.655 -14.892 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.516 15.481 -14.086 1.00 0.00 C ATOM 179 CE1 PHE A 13 3.017 17.601 -15.778 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.577 15.422 -14.970 1.00 0.00 C ATOM 181 CZ PHE A 13 3.829 16.484 -15.816 1.00 0.00 C ATOM 0 H PHE A 13 0.794 19.570 -12.851 1.00 0.00 H new ATOM 0 HA PHE A 13 0.224 17.325 -11.058 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.393 15.670 -12.638 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.365 16.903 -13.626 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.328 18.532 -14.865 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.324 14.648 -13.426 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.210 18.432 -16.441 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.208 14.546 -14.999 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.659 16.441 -16.506 1.00 0.00 H new ATOM 191 N PRO A 14 2.728 16.934 -10.761 1.00 0.00 N ATOM 192 CA PRO A 14 4.136 16.940 -10.352 1.00 0.00 C ATOM 193 C PRO A 14 5.069 16.512 -11.479 1.00 0.00 C ATOM 194 O PRO A 14 4.755 15.602 -12.248 1.00 0.00 O ATOM 195 CB PRO A 14 4.177 15.923 -9.209 1.00 0.00 C ATOM 196 CG PRO A 14 3.030 15.009 -9.472 1.00 0.00 C ATOM 197 CD PRO A 14 1.964 15.857 -10.110 1.00 0.00 C ATOM 0 HA PRO A 14 4.473 17.937 -10.067 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.122 15.379 -9.197 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.079 16.413 -8.240 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.325 14.192 -10.130 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.669 14.559 -8.547 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.377 15.289 -10.831 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.267 16.250 -9.370 1.00 0.00 H new ATOM 205 N CYS A 15 6.218 17.173 -11.573 1.00 0.00 N ATOM 206 CA CYS A 15 7.198 16.861 -12.607 1.00 0.00 C ATOM 207 C CYS A 15 7.929 15.560 -12.289 1.00 0.00 C ATOM 208 O CYS A 15 9.097 15.570 -11.903 1.00 0.00 O ATOM 209 CB CYS A 15 8.206 18.004 -12.745 1.00 0.00 C ATOM 210 SG CYS A 15 7.883 19.113 -14.153 1.00 0.00 S ATOM 0 H CYS A 15 6.493 17.928 -10.945 1.00 0.00 H new ATOM 0 HA CYS A 15 6.667 16.738 -13.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.203 18.590 -11.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.206 17.582 -12.850 1.00 0.00 H new ATOM 215 N GLY A 16 7.231 14.440 -12.454 1.00 0.00 N ATOM 216 CA GLY A 16 7.829 13.146 -12.181 1.00 0.00 C ATOM 217 C GLY A 16 8.217 12.983 -10.724 1.00 0.00 C ATOM 218 O GLY A 16 7.402 12.570 -9.901 1.00 0.00 O ATOM 0 H GLY A 16 6.262 14.406 -12.772 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.127 12.359 -12.457 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.713 13.018 -12.806 1.00 0.00 H new ATOM 222 N ASN A 17 9.466 13.306 -10.406 1.00 0.00 N ATOM 223 CA ASN A 17 9.961 13.191 -9.040 1.00 0.00 C ATOM 224 C ASN A 17 10.319 14.562 -8.473 1.00 0.00 C ATOM 225 O ASN A 17 10.352 14.754 -7.257 1.00 0.00 O ATOM 226 CB ASN A 17 11.185 12.273 -8.994 1.00 0.00 C ATOM 227 CG ASN A 17 10.905 10.972 -8.266 1.00 0.00 C ATOM 228 OD1 ASN A 17 10.304 10.053 -8.822 1.00 0.00 O ATOM 229 ND2 ASN A 17 11.340 10.890 -7.014 1.00 0.00 N ATOM 0 H ASN A 17 10.154 13.650 -11.076 1.00 0.00 H new ATOM 0 HA ASN A 17 9.168 12.760 -8.429 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.510 12.054 -10.011 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.007 12.792 -8.501 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.180 10.040 -6.473 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.834 11.677 -6.593 1.00 0.00 H new ATOM 236 N LEU A 18 10.585 15.512 -9.362 1.00 0.00 N ATOM 237 CA LEU A 18 10.940 16.866 -8.952 1.00 0.00 C ATOM 238 C LEU A 18 9.843 17.477 -8.086 1.00 0.00 C ATOM 239 O LEU A 18 8.808 16.855 -7.844 1.00 0.00 O ATOM 240 CB LEU A 18 11.185 17.745 -10.180 1.00 0.00 C ATOM 241 CG LEU A 18 12.620 17.776 -10.707 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.710 18.634 -11.959 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.571 18.291 -9.636 1.00 0.00 C ATOM 0 H LEU A 18 10.562 15.370 -10.372 1.00 0.00 H new ATOM 0 HA LEU A 18 11.856 16.813 -8.363 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.532 17.403 -10.983 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.886 18.765 -9.938 1.00 0.00 H new ATOM 0 HG LEU A 18 12.913 16.759 -10.966 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.738 18.644 -12.320 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.059 18.222 -12.730 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.397 19.652 -11.726 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.588 18.306 -10.029 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.279 19.300 -9.345 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.528 17.636 -8.766 1.00 0.00 H new ATOM 255 N THR A 19 10.076 18.702 -7.622 1.00 0.00 N ATOM 256 CA THR A 19 9.108 19.398 -6.784 1.00 0.00 C ATOM 257 C THR A 19 8.402 20.503 -7.562 1.00 0.00 C ATOM 258 O THR A 19 7.826 21.419 -6.975 1.00 0.00 O ATOM 259 CB THR A 19 9.779 20.010 -5.540 1.00 0.00 C ATOM 260 OG1 THR A 19 8.784 20.537 -4.656 1.00 0.00 O ATOM 261 CG2 THR A 19 10.749 21.113 -5.936 1.00 0.00 C ATOM 0 H THR A 19 10.927 19.232 -7.813 1.00 0.00 H new ATOM 0 HA THR A 19 8.375 18.657 -6.465 1.00 0.00 H new ATOM 0 HB THR A 19 10.336 19.224 -5.031 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.103 21.013 -5.176 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.211 21.530 -5.041 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.522 20.702 -6.585 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.210 21.898 -6.466 1.00 0.00 H new ATOM 269 N LYS A 20 8.448 20.410 -8.886 1.00 0.00 N ATOM 270 CA LYS A 20 7.811 21.401 -9.746 1.00 0.00 C ATOM 271 C LYS A 20 6.478 20.884 -10.277 1.00 0.00 C ATOM 272 O LYS A 20 6.304 19.682 -10.483 1.00 0.00 O ATOM 273 CB LYS A 20 8.732 21.760 -10.914 1.00 0.00 C ATOM 274 CG LYS A 20 8.071 22.640 -11.961 1.00 0.00 C ATOM 275 CD LYS A 20 9.093 23.233 -12.917 1.00 0.00 C ATOM 276 CE LYS A 20 8.514 24.403 -13.697 1.00 0.00 C ATOM 277 NZ LYS A 20 9.299 25.651 -13.491 1.00 0.00 N ATOM 0 H LYS A 20 8.920 19.658 -9.388 1.00 0.00 H new ATOM 0 HA LYS A 20 7.623 22.295 -9.151 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.614 22.270 -10.527 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.078 20.842 -11.389 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.343 22.055 -12.523 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.523 23.443 -11.469 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.967 23.565 -12.357 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.432 22.464 -13.611 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.495 24.157 -14.759 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.481 24.569 -13.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.872 26.424 -14.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.296 25.900 -12.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.278 25.502 -13.808 1.00 0.00 H new ATOM 291 N CYS A 21 5.539 21.798 -10.496 1.00 0.00 N ATOM 292 CA CYS A 21 4.221 21.436 -11.004 1.00 0.00 C ATOM 293 C CYS A 21 3.910 22.188 -12.295 1.00 0.00 C ATOM 294 O CYS A 21 4.090 23.404 -12.377 1.00 0.00 O ATOM 295 CB CYS A 21 3.148 21.734 -9.955 1.00 0.00 C ATOM 296 SG CYS A 21 2.393 20.247 -9.221 1.00 0.00 S ATOM 0 H CYS A 21 5.666 22.796 -10.329 1.00 0.00 H new ATOM 0 HA CYS A 21 4.222 20.367 -11.219 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.589 22.335 -9.160 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.365 22.338 -10.413 1.00 0.00 H new ATOM 0 HG CYS A 21 1.500 20.601 -8.345 1.00 0.00 H new ATOM 301 N LEU A 22 3.441 21.457 -13.300 1.00 0.00 N ATOM 302 CA LEU A 22 3.104 22.054 -14.588 1.00 0.00 C ATOM 303 C LEU A 22 1.602 22.301 -14.697 1.00 0.00 C ATOM 304 O LEU A 22 0.796 21.691 -13.994 1.00 0.00 O ATOM 305 CB LEU A 22 3.568 21.148 -15.730 1.00 0.00 C ATOM 306 CG LEU A 22 5.033 21.287 -16.143 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.608 19.935 -16.535 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.172 22.279 -17.289 1.00 0.00 C ATOM 0 H LEU A 22 3.285 20.450 -13.248 1.00 0.00 H new ATOM 0 HA LEU A 22 3.618 23.013 -14.662 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.389 20.112 -15.441 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.945 21.348 -16.602 1.00 0.00 H new ATOM 0 HG LEU A 22 5.596 21.665 -15.290 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.652 20.054 -16.826 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.543 19.252 -15.688 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.042 19.528 -17.373 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.222 22.366 -17.570 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.595 21.929 -18.145 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.799 23.254 -16.974 1.00 0.00 H new ATOM 320 N PRO A 23 1.216 23.214 -15.600 1.00 0.00 N ATOM 321 CA PRO A 23 -0.190 23.560 -15.824 1.00 0.00 C ATOM 322 C PRO A 23 -0.966 22.430 -16.492 1.00 0.00 C ATOM 323 O PRO A 23 -0.381 21.443 -16.939 1.00 0.00 O ATOM 324 CB PRO A 23 -0.113 24.776 -16.752 1.00 0.00 C ATOM 325 CG PRO A 23 1.193 24.633 -17.455 1.00 0.00 C ATOM 326 CD PRO A 23 2.124 23.979 -16.472 1.00 0.00 C ATOM 0 HA PRO A 23 -0.716 23.752 -14.889 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.943 24.789 -17.458 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.159 25.708 -16.188 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.087 24.027 -18.355 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.576 25.604 -17.768 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.844 23.330 -16.971 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.696 24.716 -15.909 1.00 0.00 H new ATOM 334 N ARG A 24 -2.285 22.580 -16.555 1.00 0.00 N ATOM 335 CA ARG A 24 -3.140 21.571 -17.168 1.00 0.00 C ATOM 336 C ARG A 24 -3.025 21.610 -18.689 1.00 0.00 C ATOM 337 O ARG A 24 -3.257 20.609 -19.365 1.00 0.00 O ATOM 338 CB ARG A 24 -4.596 21.785 -16.750 1.00 0.00 C ATOM 339 CG ARG A 24 -5.246 22.993 -17.404 1.00 0.00 C ATOM 340 CD ARG A 24 -6.042 22.598 -18.638 1.00 0.00 C ATOM 341 NE ARG A 24 -7.458 22.404 -18.337 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.337 21.928 -19.212 1.00 0.00 C ATOM 343 NH1 ARG A 24 -7.948 21.599 -20.436 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.609 21.780 -18.863 1.00 0.00 N ATOM 0 H ARG A 24 -2.785 23.390 -16.189 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.809 20.592 -16.822 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.172 20.894 -17.000 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.641 21.901 -15.667 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.904 23.486 -16.688 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.478 23.715 -17.681 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.936 23.370 -19.400 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.631 21.679 -19.056 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.790 22.647 -17.404 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.971 21.711 -20.708 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.625 21.234 -21.106 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.912 22.032 -17.922 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.283 21.414 -19.536 1.00 0.00 H new ATOM 358 N ALA A 25 -2.665 22.774 -19.220 1.00 0.00 N ATOM 359 CA ALA A 25 -2.517 22.944 -20.660 1.00 0.00 C ATOM 360 C ALA A 25 -1.313 22.169 -21.183 1.00 0.00 C ATOM 361 O ALA A 25 -1.162 21.978 -22.390 1.00 0.00 O ATOM 362 CB ALA A 25 -2.388 24.420 -21.007 1.00 0.00 C ATOM 0 H ALA A 25 -2.470 23.613 -18.674 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.410 22.546 -21.142 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.278 24.532 -22.086 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.281 24.951 -20.676 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.513 24.836 -20.508 1.00 0.00 H new ATOM 368 N PHE A 26 -0.458 21.724 -20.268 1.00 0.00 N ATOM 369 CA PHE A 26 0.734 20.970 -20.638 1.00 0.00 C ATOM 370 C PHE A 26 0.372 19.776 -21.517 1.00 0.00 C ATOM 371 O PHE A 26 1.194 19.293 -22.297 1.00 0.00 O ATOM 372 CB PHE A 26 1.470 20.491 -19.385 1.00 0.00 C ATOM 373 CG PHE A 26 1.007 19.149 -18.894 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.289 18.974 -18.435 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.867 18.063 -18.891 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.719 17.740 -17.984 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.443 16.827 -18.441 1.00 0.00 C ATOM 378 CZ PHE A 26 0.149 16.666 -17.985 1.00 0.00 C ATOM 0 H PHE A 26 -0.569 21.873 -19.265 1.00 0.00 H new ATOM 0 HA PHE A 26 1.389 21.631 -21.205 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.538 20.443 -19.597 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.335 21.226 -18.591 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.971 19.811 -18.430 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.880 18.184 -19.244 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.732 17.616 -17.631 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.123 15.988 -18.446 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.183 15.702 -17.630 1.00 0.00 H new ATOM 388 N HIS A 27 -0.864 19.305 -21.384 1.00 0.00 N ATOM 389 CA HIS A 27 -1.336 18.167 -22.166 1.00 0.00 C ATOM 390 C HIS A 27 -1.184 18.434 -23.660 1.00 0.00 C ATOM 391 O HIS A 27 -2.006 19.124 -24.265 1.00 0.00 O ATOM 392 CB HIS A 27 -2.798 17.866 -21.835 1.00 0.00 C ATOM 393 CG HIS A 27 -3.437 16.892 -22.777 1.00 0.00 C ATOM 394 ND1 HIS A 27 -3.073 15.564 -22.846 1.00 0.00 N ATOM 395 CD2 HIS A 27 -4.422 17.059 -23.690 1.00 0.00 C ATOM 396 CE1 HIS A 27 -3.806 14.956 -23.762 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.632 15.842 -24.289 1.00 0.00 N ATOM 0 H HIS A 27 -1.556 19.693 -20.743 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.727 17.301 -21.907 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.859 17.471 -20.821 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.364 18.797 -21.849 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.945 17.979 -23.907 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.741 13.913 -24.033 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.315 15.652 -25.022 1.00 0.00 H new ATOM 405 N CYS A 28 -0.128 17.884 -24.250 1.00 0.00 N ATOM 406 CA CYS A 28 0.133 18.063 -25.673 1.00 0.00 C ATOM 407 C CYS A 28 0.097 19.541 -26.051 1.00 0.00 C ATOM 408 O CYS A 28 -0.892 20.028 -26.600 1.00 0.00 O ATOM 409 CB CYS A 28 -0.893 17.288 -26.503 1.00 0.00 C ATOM 410 SG CYS A 28 -0.516 15.515 -26.685 1.00 0.00 S ATOM 0 H CYS A 28 0.561 17.310 -23.764 1.00 0.00 H new ATOM 0 HA CYS A 28 1.129 17.676 -25.885 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.874 17.394 -26.040 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.958 17.738 -27.494 1.00 0.00 H new ATOM 415 N ASP A 29 1.181 20.248 -25.754 1.00 0.00 N ATOM 416 CA ASP A 29 1.275 21.671 -26.063 1.00 0.00 C ATOM 417 C ASP A 29 2.065 21.896 -27.348 1.00 0.00 C ATOM 418 O ASP A 29 1.658 22.672 -28.212 1.00 0.00 O ATOM 419 CB ASP A 29 1.934 22.424 -24.906 1.00 0.00 C ATOM 420 CG ASP A 29 3.324 21.906 -24.595 1.00 0.00 C ATOM 421 OD1 ASP A 29 3.434 20.780 -24.065 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.303 22.626 -24.883 1.00 0.00 O ATOM 0 H ASP A 29 2.008 19.860 -25.300 1.00 0.00 H new ATOM 0 HA ASP A 29 0.265 22.054 -26.206 1.00 0.00 H new ATOM 0 HB2 ASP A 29 1.991 23.484 -25.152 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.310 22.337 -24.017 1.00 0.00 H new ATOM 427 N GLY A 30 3.199 21.212 -27.468 1.00 0.00 N ATOM 428 CA GLY A 30 4.029 21.353 -28.650 1.00 0.00 C ATOM 429 C GLY A 30 5.438 20.836 -28.434 1.00 0.00 C ATOM 430 O GLY A 30 6.100 20.402 -29.377 1.00 0.00 O ATOM 0 H GLY A 30 3.557 20.563 -26.768 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.570 20.814 -29.479 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.071 22.404 -28.938 1.00 0.00 H new ATOM 434 N LYS A 31 5.900 20.884 -27.189 1.00 0.00 N ATOM 435 CA LYS A 31 7.239 20.417 -26.851 1.00 0.00 C ATOM 436 C LYS A 31 7.389 20.241 -25.343 1.00 0.00 C ATOM 437 O LYS A 31 6.431 20.417 -24.590 1.00 0.00 O ATOM 438 CB LYS A 31 8.290 21.403 -27.366 1.00 0.00 C ATOM 439 CG LYS A 31 7.954 22.856 -27.077 1.00 0.00 C ATOM 440 CD LYS A 31 8.953 23.799 -27.726 1.00 0.00 C ATOM 441 CE LYS A 31 10.189 23.985 -26.859 1.00 0.00 C ATOM 442 NZ LYS A 31 10.919 25.239 -27.195 1.00 0.00 N ATOM 0 H LYS A 31 5.366 21.242 -26.397 1.00 0.00 H new ATOM 0 HA LYS A 31 7.391 19.450 -27.330 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.252 21.164 -26.913 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.403 21.272 -28.442 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.952 23.078 -27.443 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.944 23.021 -26.000 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.246 23.406 -28.700 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.481 24.766 -27.901 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.896 24.005 -25.809 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.855 23.132 -26.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.755 25.329 -26.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.221 25.209 -28.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.292 26.056 -27.048 1.00 0.00 H new ATOM 456 N ASP A 32 8.596 19.893 -24.910 1.00 0.00 N ATOM 457 CA ASP A 32 8.871 19.695 -23.492 1.00 0.00 C ATOM 458 C ASP A 32 8.413 20.900 -22.676 1.00 0.00 C ATOM 459 O ASP A 32 8.586 22.045 -23.092 1.00 0.00 O ATOM 460 CB ASP A 32 10.365 19.451 -23.270 1.00 0.00 C ATOM 461 CG ASP A 32 11.200 20.686 -23.543 1.00 0.00 C ATOM 462 OD1 ASP A 32 11.107 21.230 -24.664 1.00 0.00 O ATOM 463 OD2 ASP A 32 11.947 21.109 -22.636 1.00 0.00 O ATOM 0 H ASP A 32 9.399 19.742 -25.521 1.00 0.00 H new ATOM 0 HA ASP A 32 8.314 18.820 -23.158 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.528 19.125 -22.243 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.698 18.640 -23.918 1.00 0.00 H new ATOM 468 N ASP A 33 7.829 20.632 -21.513 1.00 0.00 N ATOM 469 CA ASP A 33 7.346 21.695 -20.638 1.00 0.00 C ATOM 470 C ASP A 33 8.143 21.733 -19.338 1.00 0.00 C ATOM 471 O ASP A 33 8.362 22.799 -18.763 1.00 0.00 O ATOM 472 CB ASP A 33 5.860 21.498 -20.334 1.00 0.00 C ATOM 473 CG ASP A 33 5.047 21.212 -21.581 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.337 21.821 -22.632 1.00 0.00 O ATOM 475 OD2 ASP A 33 4.120 20.378 -21.507 1.00 0.00 O ATOM 0 H ASP A 33 7.679 19.689 -21.154 1.00 0.00 H new ATOM 0 HA ASP A 33 7.481 22.646 -21.154 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.742 20.674 -19.630 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.470 22.392 -19.847 1.00 0.00 H new ATOM 480 N CYS A 34 8.574 20.562 -18.880 1.00 0.00 N ATOM 481 CA CYS A 34 9.345 20.460 -17.647 1.00 0.00 C ATOM 482 C CYS A 34 10.826 20.720 -17.909 1.00 0.00 C ATOM 483 O CYS A 34 11.385 21.712 -17.443 1.00 0.00 O ATOM 484 CB CYS A 34 9.163 19.077 -17.019 1.00 0.00 C ATOM 485 SG CYS A 34 9.554 19.010 -15.241 1.00 0.00 S ATOM 0 H CYS A 34 8.402 19.670 -19.345 1.00 0.00 H new ATOM 0 HA CYS A 34 8.977 21.217 -16.955 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.132 18.756 -17.166 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.797 18.364 -17.547 1.00 0.00 H new ATOM 490 N GLY A 35 11.456 19.821 -18.660 1.00 0.00 N ATOM 491 CA GLY A 35 12.865 19.971 -18.971 1.00 0.00 C ATOM 492 C GLY A 35 13.677 18.751 -18.585 1.00 0.00 C ATOM 493 O GLY A 35 14.806 18.577 -19.043 1.00 0.00 O ATOM 0 H GLY A 35 11.015 18.992 -19.058 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.980 20.157 -20.039 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.258 20.845 -18.451 1.00 0.00 H new ATOM 497 N ASN A 36 13.102 17.903 -17.738 1.00 0.00 N ATOM 498 CA ASN A 36 13.781 16.693 -17.288 1.00 0.00 C ATOM 499 C ASN A 36 13.408 15.502 -18.165 1.00 0.00 C ATOM 500 O ASN A 36 14.198 14.575 -18.340 1.00 0.00 O ATOM 501 CB ASN A 36 13.428 16.397 -15.829 1.00 0.00 C ATOM 502 CG ASN A 36 11.954 16.092 -15.642 1.00 0.00 C ATOM 503 OD1 ASN A 36 11.110 16.558 -16.408 1.00 0.00 O ATOM 504 ND2 ASN A 36 11.638 15.306 -14.619 1.00 0.00 N ATOM 0 H ASN A 36 12.168 18.031 -17.350 1.00 0.00 H new ATOM 0 HA ASN A 36 14.855 16.858 -17.368 1.00 0.00 H new ATOM 0 HB2 ASN A 36 14.019 15.550 -15.480 1.00 0.00 H new ATOM 0 HB3 ASN A 36 13.701 17.253 -15.211 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.662 15.066 -14.443 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.371 14.942 -14.010 1.00 0.00 H new ATOM 511 N GLY A 37 12.199 15.535 -18.716 1.00 0.00 N ATOM 512 CA GLY A 37 11.742 14.453 -19.568 1.00 0.00 C ATOM 513 C GLY A 37 10.655 13.621 -18.917 1.00 0.00 C ATOM 514 O GLY A 37 10.688 12.392 -18.973 1.00 0.00 O ATOM 0 H GLY A 37 11.528 16.292 -18.588 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.367 14.866 -20.505 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.586 13.810 -19.818 1.00 0.00 H new ATOM 518 N ALA A 38 9.690 14.291 -18.297 1.00 0.00 N ATOM 519 CA ALA A 38 8.588 13.606 -17.633 1.00 0.00 C ATOM 520 C ALA A 38 7.245 14.038 -18.210 1.00 0.00 C ATOM 521 O ALA A 38 6.419 13.202 -18.579 1.00 0.00 O ATOM 522 CB ALA A 38 8.630 13.868 -16.135 1.00 0.00 C ATOM 0 H ALA A 38 9.649 15.309 -18.241 1.00 0.00 H new ATOM 0 HA ALA A 38 8.701 12.536 -17.807 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.801 13.350 -15.652 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.573 13.503 -15.728 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.546 14.939 -15.950 1.00 0.00 H new ATOM 528 N ASP A 39 7.032 15.347 -18.285 1.00 0.00 N ATOM 529 CA ASP A 39 5.788 15.890 -18.818 1.00 0.00 C ATOM 530 C ASP A 39 5.598 15.483 -20.276 1.00 0.00 C ATOM 531 O ASP A 39 4.470 15.343 -20.748 1.00 0.00 O ATOM 532 CB ASP A 39 5.779 17.415 -18.696 1.00 0.00 C ATOM 533 CG ASP A 39 6.537 18.090 -19.822 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.785 18.082 -19.785 1.00 0.00 O ATOM 535 OD2 ASP A 39 5.882 18.627 -20.739 1.00 0.00 O ATOM 0 H ASP A 39 7.705 16.052 -17.983 1.00 0.00 H new ATOM 0 HA ASP A 39 4.963 15.481 -18.235 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.749 17.770 -18.691 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.220 17.703 -17.741 1.00 0.00 H new ATOM 540 N GLU A 40 6.708 15.296 -20.982 1.00 0.00 N ATOM 541 CA GLU A 40 6.662 14.907 -22.387 1.00 0.00 C ATOM 542 C GLU A 40 5.774 13.681 -22.583 1.00 0.00 C ATOM 543 O GLU A 40 5.110 13.542 -23.610 1.00 0.00 O ATOM 544 CB GLU A 40 8.072 14.616 -22.905 1.00 0.00 C ATOM 545 CG GLU A 40 8.892 15.867 -23.173 1.00 0.00 C ATOM 546 CD GLU A 40 8.441 16.604 -24.419 1.00 0.00 C ATOM 547 OE1 GLU A 40 7.313 17.140 -24.417 1.00 0.00 O ATOM 548 OE2 GLU A 40 9.217 16.644 -25.397 1.00 0.00 O ATOM 0 H GLU A 40 7.649 15.407 -20.605 1.00 0.00 H new ATOM 0 HA GLU A 40 6.238 15.736 -22.953 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.597 13.997 -22.177 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.000 14.035 -23.825 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.820 16.535 -22.314 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.942 15.593 -23.277 1.00 0.00 H new ATOM 555 N GLU A 41 5.769 12.796 -21.591 1.00 0.00 N ATOM 556 CA GLU A 41 4.964 11.582 -21.656 1.00 0.00 C ATOM 557 C GLU A 41 3.483 11.901 -21.476 1.00 0.00 C ATOM 558 O GLU A 41 3.082 13.065 -21.484 1.00 0.00 O ATOM 559 CB GLU A 41 5.416 10.586 -20.586 1.00 0.00 C ATOM 560 CG GLU A 41 6.911 10.313 -20.602 1.00 0.00 C ATOM 561 CD GLU A 41 7.356 9.575 -21.850 1.00 0.00 C ATOM 562 OE1 GLU A 41 7.113 8.353 -21.934 1.00 0.00 O ATOM 563 OE2 GLU A 41 7.946 10.220 -22.742 1.00 0.00 O ATOM 0 H GLU A 41 6.313 12.897 -20.734 1.00 0.00 H new ATOM 0 HA GLU A 41 5.105 11.136 -22.640 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.135 10.968 -19.604 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.882 9.646 -20.727 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.450 11.258 -20.532 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.179 9.727 -19.723 1.00 0.00 H new ATOM 570 N ASN A 42 2.674 10.859 -21.313 1.00 0.00 N ATOM 571 CA ASN A 42 1.237 11.027 -21.132 1.00 0.00 C ATOM 572 C ASN A 42 0.602 11.653 -22.370 1.00 0.00 C ATOM 573 O ASN A 42 -0.510 12.179 -22.313 1.00 0.00 O ATOM 574 CB ASN A 42 0.955 11.898 -19.906 1.00 0.00 C ATOM 575 CG ASN A 42 0.233 11.137 -18.811 1.00 0.00 C ATOM 576 OD1 ASN A 42 -0.815 11.567 -18.328 1.00 0.00 O ATOM 577 ND2 ASN A 42 0.792 10.000 -18.412 1.00 0.00 N ATOM 0 H ASN A 42 2.990 9.889 -21.303 1.00 0.00 H new ATOM 0 HA ASN A 42 0.798 10.041 -20.979 1.00 0.00 H new ATOM 0 HB2 ASN A 42 1.896 12.287 -19.515 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.354 12.757 -20.204 1.00 0.00 H new ATOM 0 HD21 ASN A 42 0.352 9.446 -17.678 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.661 9.681 -18.840 1.00 0.00 H new ATOM 584 N CYS A 43 1.316 11.591 -23.490 1.00 0.00 N ATOM 585 CA CYS A 43 0.824 12.150 -24.743 1.00 0.00 C ATOM 586 C CYS A 43 1.450 11.440 -25.939 1.00 0.00 C ATOM 587 O CYS A 43 1.529 11.996 -27.034 1.00 0.00 O ATOM 588 CB CYS A 43 1.126 13.649 -24.810 1.00 0.00 C ATOM 589 SG CYS A 43 -0.357 14.705 -24.869 1.00 0.00 S ATOM 0 H CYS A 43 2.238 11.159 -23.555 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.255 12.001 -24.779 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.723 13.928 -23.941 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.735 13.847 -25.692 1.00 0.00 H new ATOM 594 N GLY A 44 1.896 10.206 -25.721 1.00 0.00 N ATOM 595 CA GLY A 44 2.509 9.439 -26.789 1.00 0.00 C ATOM 596 C GLY A 44 1.564 9.201 -27.949 1.00 0.00 C ATOM 597 O GLY A 44 2.000 9.253 -29.098 1.00 0.00 O ATOM 0 H GLY A 44 1.843 9.724 -24.823 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.394 9.965 -27.148 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.845 8.480 -26.396 1.00 0.00 H new