USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -169:sc= 0.42 (180deg=0.363) USER MOD Single : A 19 LYS NZ :NH3+ 150:sc= -0.143 (180deg=-0.863) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 95:sc= 0.794 USER MOD Single : A 28 ASN :FLIP amide:sc= -5.95! C(o=-8!,f=-5.9!) USER MOD Single : A 29 THR OG1 : rot -49:sc= -0.557 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.913 USER MOD Single : A 39 CYS SG : rot 150:sc= -4.29! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 5.024 4.631 2.609 1.00 0.00 N ATOM 100 CA LEU A 15 4.371 4.586 1.303 1.00 0.00 C ATOM 101 C LEU A 15 3.043 5.336 1.350 1.00 0.00 C ATOM 102 O LEU A 15 1.986 4.757 1.095 1.00 0.00 O ATOM 103 CB LEU A 15 4.116 3.134 0.887 1.00 0.00 C ATOM 104 CG LEU A 15 5.382 2.294 1.094 1.00 0.00 C ATOM 105 CD1 LEU A 15 5.033 0.811 0.970 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.425 2.654 0.033 1.00 0.00 C ATOM 0 HA LEU A 15 5.029 5.061 0.575 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.296 2.719 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.812 3.096 -0.159 1.00 0.00 H new ATOM 0 HG LEU A 15 5.788 2.498 2.085 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.932 0.212 1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.293 0.547 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.624 0.615 -0.021 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.322 2.054 0.186 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.019 2.454 -0.959 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.678 3.711 0.115 1.00 0.00 H new ATOM 118 N SER A 16 3.104 6.625 1.677 1.00 0.00 N ATOM 119 CA SER A 16 1.895 7.442 1.753 1.00 0.00 C ATOM 120 C SER A 16 0.937 7.083 0.623 1.00 0.00 C ATOM 121 O SER A 16 -0.243 6.817 0.854 1.00 0.00 O ATOM 122 CB SER A 16 2.261 8.925 1.664 1.00 0.00 C ATOM 123 OG SER A 16 1.144 9.656 1.176 1.00 0.00 O ATOM 0 H SER A 16 3.968 7.122 1.892 1.00 0.00 H new ATOM 0 HA SER A 16 1.404 7.247 2.706 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.554 9.299 2.645 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.116 9.061 1.002 1.00 0.00 H new ATOM 0 HG SER A 16 1.375 10.607 1.119 1.00 0.00 H new ATOM 129 N LYS A 17 1.458 7.064 -0.598 1.00 0.00 N ATOM 130 CA LYS A 17 0.651 6.722 -1.761 1.00 0.00 C ATOM 131 C LYS A 17 1.561 6.403 -2.943 1.00 0.00 C ATOM 132 O LYS A 17 2.448 7.186 -3.283 1.00 0.00 O ATOM 133 CB LYS A 17 -0.282 7.892 -2.114 1.00 0.00 C ATOM 134 CG LYS A 17 -1.730 7.397 -2.242 1.00 0.00 C ATOM 135 CD LYS A 17 -1.870 6.509 -3.486 1.00 0.00 C ATOM 136 CE LYS A 17 -2.155 7.378 -4.715 1.00 0.00 C ATOM 137 NZ LYS A 17 -2.361 6.502 -5.904 1.00 0.00 N ATOM 0 H LYS A 17 2.432 7.281 -0.807 1.00 0.00 H new ATOM 0 HA LYS A 17 0.045 5.845 -1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.220 8.661 -1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.037 8.351 -3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.012 6.837 -1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.409 8.247 -2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.956 5.935 -3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.677 5.791 -3.342 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.040 7.991 -4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.324 8.061 -4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.369 7.083 -6.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.589 5.808 -5.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.269 6.003 -5.815 1.00 0.00 H new ATOM 151 N TRP A 18 1.335 5.249 -3.562 1.00 0.00 N ATOM 152 CA TRP A 18 2.138 4.823 -4.706 1.00 0.00 C ATOM 153 C TRP A 18 1.239 4.603 -5.920 1.00 0.00 C ATOM 154 O TRP A 18 0.015 4.552 -5.794 1.00 0.00 O ATOM 155 CB TRP A 18 2.867 3.512 -4.364 1.00 0.00 C ATOM 156 CG TRP A 18 4.241 3.789 -3.831 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.577 4.819 -3.020 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.468 3.033 -4.053 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.929 4.746 -2.736 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.521 3.662 -3.349 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.764 1.873 -4.791 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.823 3.157 -3.377 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.072 1.364 -4.820 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.100 2.005 -4.115 1.00 0.00 C ATOM 0 H TRP A 18 0.603 4.591 -3.292 1.00 0.00 H new ATOM 0 HA TRP A 18 2.869 5.598 -4.937 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.292 2.953 -3.626 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.937 2.887 -5.254 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.899 5.576 -2.654 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.427 5.412 -2.146 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.980 1.371 -5.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.611 3.655 -2.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.288 0.472 -5.390 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.104 1.608 -4.143 1.00 0.00 H new ATOM 175 N LYS A 19 1.849 4.470 -7.094 1.00 0.00 N ATOM 176 CA LYS A 19 1.088 4.249 -8.320 1.00 0.00 C ATOM 177 C LYS A 19 1.111 2.771 -8.700 1.00 0.00 C ATOM 178 O LYS A 19 1.947 2.009 -8.213 1.00 0.00 O ATOM 179 CB LYS A 19 1.670 5.087 -9.464 1.00 0.00 C ATOM 180 CG LYS A 19 2.105 6.455 -8.930 1.00 0.00 C ATOM 181 CD LYS A 19 0.905 7.163 -8.301 1.00 0.00 C ATOM 182 CE LYS A 19 1.238 8.640 -8.087 1.00 0.00 C ATOM 183 NZ LYS A 19 1.428 9.303 -9.408 1.00 0.00 N ATOM 0 H LYS A 19 2.860 4.511 -7.223 1.00 0.00 H new ATOM 0 HA LYS A 19 0.056 4.553 -8.145 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.521 4.572 -9.909 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.926 5.212 -10.251 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.897 6.334 -8.191 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.514 7.060 -9.739 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.033 7.066 -8.947 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.651 6.695 -7.350 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.435 9.129 -7.535 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.142 8.737 -7.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.153 10.303 -9.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.427 9.238 -9.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.837 8.831 -10.122 1.00 0.00 H new ATOM 197 N TYR A 20 0.190 2.370 -9.567 1.00 0.00 N ATOM 198 CA TYR A 20 0.117 0.979 -9.999 1.00 0.00 C ATOM 199 C TYR A 20 1.364 0.598 -10.794 1.00 0.00 C ATOM 200 O TYR A 20 1.892 -0.506 -10.648 1.00 0.00 O ATOM 201 CB TYR A 20 -1.130 0.768 -10.865 1.00 0.00 C ATOM 202 CG TYR A 20 -1.329 1.968 -11.760 1.00 0.00 C ATOM 203 CD1 TYR A 20 -0.714 2.015 -13.017 1.00 0.00 C ATOM 204 CD2 TYR A 20 -2.130 3.033 -11.333 1.00 0.00 C ATOM 205 CE1 TYR A 20 -0.900 3.127 -13.846 1.00 0.00 C ATOM 206 CE2 TYR A 20 -2.316 4.145 -12.162 1.00 0.00 C ATOM 207 CZ TYR A 20 -1.701 4.193 -13.419 1.00 0.00 C ATOM 208 OH TYR A 20 -1.884 5.290 -14.236 1.00 0.00 O ATOM 0 H TYR A 20 -0.512 2.982 -9.983 1.00 0.00 H new ATOM 0 HA TYR A 20 0.058 0.344 -9.115 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.020 -0.134 -11.467 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.006 0.624 -10.232 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.096 1.193 -13.347 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.605 2.997 -10.364 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.425 3.163 -14.816 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.934 4.967 -11.832 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.468 5.937 -13.788 1.00 0.00 H new ATOM 218 N ALA A 21 1.822 1.517 -11.635 1.00 0.00 N ATOM 219 CA ALA A 21 3.003 1.272 -12.457 1.00 0.00 C ATOM 220 C ALA A 21 4.218 0.951 -11.591 1.00 0.00 C ATOM 221 O ALA A 21 4.831 -0.107 -11.735 1.00 0.00 O ATOM 222 CB ALA A 21 3.301 2.501 -13.317 1.00 0.00 C ATOM 0 H ALA A 21 1.397 2.435 -11.766 1.00 0.00 H new ATOM 0 HA ALA A 21 2.798 0.414 -13.097 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.183 2.312 -13.928 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.449 2.707 -13.964 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.484 3.361 -12.672 1.00 0.00 H new ATOM 228 N GLU A 22 4.572 1.872 -10.700 1.00 0.00 N ATOM 229 CA GLU A 22 5.725 1.673 -9.830 1.00 0.00 C ATOM 230 C GLU A 22 5.513 0.474 -8.909 1.00 0.00 C ATOM 231 O GLU A 22 6.449 -0.276 -8.631 1.00 0.00 O ATOM 232 CB GLU A 22 5.978 2.928 -8.992 1.00 0.00 C ATOM 233 CG GLU A 22 4.764 3.205 -8.104 1.00 0.00 C ATOM 234 CD GLU A 22 4.897 4.577 -7.453 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.308 5.499 -8.138 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.588 4.686 -6.278 1.00 0.00 O ATOM 0 H GLU A 22 4.082 2.756 -10.562 1.00 0.00 H new ATOM 0 HA GLU A 22 6.593 1.478 -10.460 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.868 2.794 -8.377 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.167 3.781 -9.644 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.851 3.162 -8.698 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.681 2.436 -7.336 1.00 0.00 H new ATOM 243 N LEU A 23 4.283 0.294 -8.438 1.00 0.00 N ATOM 244 CA LEU A 23 3.982 -0.824 -7.549 1.00 0.00 C ATOM 245 C LEU A 23 4.390 -2.144 -8.200 1.00 0.00 C ATOM 246 O LEU A 23 5.169 -2.911 -7.636 1.00 0.00 O ATOM 247 CB LEU A 23 2.477 -0.853 -7.233 1.00 0.00 C ATOM 248 CG LEU A 23 2.205 -0.178 -5.882 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.751 0.294 -5.829 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.454 -1.176 -4.748 1.00 0.00 C ATOM 0 H LEU A 23 3.489 0.897 -8.652 1.00 0.00 H new ATOM 0 HA LEU A 23 4.545 -0.693 -6.625 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.923 -0.343 -8.021 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.123 -1.884 -7.211 1.00 0.00 H new ATOM 0 HG LEU A 23 2.872 0.677 -5.767 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.559 0.773 -4.869 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.570 1.007 -6.633 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.086 -0.562 -5.947 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.260 -0.694 -3.790 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.790 -2.032 -4.864 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.490 -1.513 -4.781 1.00 0.00 H new ATOM 262 N ARG A 24 3.859 -2.398 -9.392 1.00 0.00 N ATOM 263 CA ARG A 24 4.173 -3.628 -10.108 1.00 0.00 C ATOM 264 C ARG A 24 5.662 -3.706 -10.426 1.00 0.00 C ATOM 265 O ARG A 24 6.314 -4.714 -10.156 1.00 0.00 O ATOM 266 CB ARG A 24 3.369 -3.694 -11.408 1.00 0.00 C ATOM 267 CG ARG A 24 3.510 -5.086 -12.027 1.00 0.00 C ATOM 268 CD ARG A 24 2.554 -5.217 -13.214 1.00 0.00 C ATOM 269 NE ARG A 24 2.725 -4.091 -14.126 1.00 0.00 N ATOM 270 CZ ARG A 24 1.815 -3.817 -15.055 1.00 0.00 C ATOM 271 NH1 ARG A 24 0.748 -4.559 -15.163 1.00 0.00 N ATOM 272 NH2 ARG A 24 1.990 -2.804 -15.859 1.00 0.00 N ATOM 0 H ARG A 24 3.215 -1.774 -9.878 1.00 0.00 H new ATOM 0 HA ARG A 24 3.908 -4.471 -9.470 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.319 -3.477 -11.210 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.724 -2.936 -12.106 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.537 -5.248 -12.354 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.289 -5.851 -11.282 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.743 -6.153 -13.741 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.524 -5.253 -12.859 1.00 0.00 H new ATOM 0 HE ARG A 24 3.556 -3.505 -14.049 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.611 -5.350 -14.534 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.050 -4.348 -15.876 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.824 -2.224 -15.774 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.292 -2.593 -16.572 1.00 0.00 H new ATOM 286 N ASP A 25 6.195 -2.638 -11.003 1.00 0.00 N ATOM 287 CA ASP A 25 7.606 -2.604 -11.358 1.00 0.00 C ATOM 288 C ASP A 25 8.478 -2.882 -10.137 1.00 0.00 C ATOM 289 O ASP A 25 9.328 -3.772 -10.160 1.00 0.00 O ATOM 290 CB ASP A 25 7.965 -1.238 -11.944 1.00 0.00 C ATOM 291 CG ASP A 25 9.317 -1.312 -12.646 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.342 -1.697 -13.804 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.309 -0.981 -12.015 1.00 0.00 O ATOM 0 H ASP A 25 5.676 -1.790 -11.234 1.00 0.00 H new ATOM 0 HA ASP A 25 7.790 -3.379 -12.102 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.196 -0.922 -12.649 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.998 -0.490 -11.152 1.00 0.00 H new ATOM 298 N THR A 26 8.269 -2.111 -9.078 1.00 0.00 N ATOM 299 CA THR A 26 9.052 -2.279 -7.859 1.00 0.00 C ATOM 300 C THR A 26 8.921 -3.694 -7.301 1.00 0.00 C ATOM 301 O THR A 26 9.877 -4.240 -6.752 1.00 0.00 O ATOM 302 CB THR A 26 8.601 -1.273 -6.801 1.00 0.00 C ATOM 303 OG1 THR A 26 8.441 0.005 -7.401 1.00 0.00 O ATOM 304 CG2 THR A 26 9.655 -1.194 -5.697 1.00 0.00 C ATOM 0 H THR A 26 7.570 -1.369 -9.037 1.00 0.00 H new ATOM 0 HA THR A 26 10.098 -2.104 -8.112 1.00 0.00 H new ATOM 0 HB THR A 26 7.650 -1.592 -6.373 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.504 0.129 -7.661 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.336 -0.477 -4.940 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.776 -2.176 -5.239 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.605 -0.873 -6.124 1.00 0.00 H new ATOM 312 N ILE A 27 7.734 -4.283 -7.430 1.00 0.00 N ATOM 313 CA ILE A 27 7.517 -5.633 -6.911 1.00 0.00 C ATOM 314 C ILE A 27 8.112 -6.678 -7.854 1.00 0.00 C ATOM 315 O ILE A 27 8.387 -7.806 -7.445 1.00 0.00 O ATOM 316 CB ILE A 27 6.010 -5.885 -6.700 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.789 -6.547 -5.331 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.450 -6.798 -7.800 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.328 -6.981 -5.192 1.00 0.00 C ATOM 0 H ILE A 27 6.923 -3.858 -7.879 1.00 0.00 H new ATOM 0 HA ILE A 27 8.023 -5.720 -5.949 1.00 0.00 H new ATOM 0 HB ILE A 27 5.490 -4.928 -6.742 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.446 -7.410 -5.225 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.048 -5.850 -4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.386 -6.962 -7.630 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.594 -6.327 -8.772 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.972 -7.755 -7.779 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.179 -7.449 -4.219 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.680 -6.109 -5.278 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.084 -7.694 -5.979 1.00 0.00 H new ATOM 331 N ASN A 28 8.307 -6.300 -9.117 1.00 0.00 N ATOM 332 CA ASN A 28 8.868 -7.224 -10.102 1.00 0.00 C ATOM 333 C ASN A 28 10.327 -6.881 -10.406 1.00 0.00 C ATOM 334 O ASN A 28 10.991 -7.587 -11.166 1.00 0.00 O ATOM 335 CB ASN A 28 8.028 -7.184 -11.390 1.00 0.00 C ATOM 336 CG ASN A 28 8.775 -6.456 -12.505 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.212 -5.246 -12.300 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 8.966 -7.006 -13.589 1.00 0.00 N flip ATOM 0 H ASN A 28 8.088 -5.372 -9.479 1.00 0.00 H new ATOM 0 HA ASN A 28 8.840 -8.232 -9.688 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.793 -8.200 -11.707 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.080 -6.683 -11.195 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.623 -7.953 -13.748 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.467 -6.514 -14.329 1.00 0.00 H new ATOM 345 N THR A 29 10.824 -5.800 -9.805 1.00 0.00 N ATOM 346 CA THR A 29 12.212 -5.385 -10.020 1.00 0.00 C ATOM 347 C THR A 29 12.995 -5.458 -8.715 1.00 0.00 C ATOM 348 O THR A 29 14.094 -6.012 -8.669 1.00 0.00 O ATOM 349 CB THR A 29 12.262 -3.951 -10.562 1.00 0.00 C ATOM 350 OG1 THR A 29 11.501 -3.102 -9.715 1.00 0.00 O ATOM 351 CG2 THR A 29 11.692 -3.901 -11.987 1.00 0.00 C ATOM 0 H THR A 29 10.294 -5.201 -9.172 1.00 0.00 H new ATOM 0 HA THR A 29 12.661 -6.061 -10.748 1.00 0.00 H new ATOM 0 HB THR A 29 13.299 -3.615 -10.586 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.624 -3.507 -9.548 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.733 -2.878 -12.360 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.281 -4.548 -12.637 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.657 -4.242 -11.977 1.00 0.00 H new ATOM 359 N SER A 30 12.423 -4.898 -7.655 1.00 0.00 N ATOM 360 CA SER A 30 13.076 -4.907 -6.350 1.00 0.00 C ATOM 361 C SER A 30 12.625 -6.123 -5.545 1.00 0.00 C ATOM 362 O SER A 30 11.676 -6.809 -5.921 1.00 0.00 O ATOM 363 CB SER A 30 12.735 -3.621 -5.590 1.00 0.00 C ATOM 364 OG SER A 30 13.811 -2.701 -5.725 1.00 0.00 O ATOM 0 H SER A 30 11.514 -4.435 -7.672 1.00 0.00 H new ATOM 0 HA SER A 30 14.155 -4.962 -6.494 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.816 -3.185 -5.982 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.559 -3.842 -4.537 1.00 0.00 H new ATOM 0 HG SER A 30 13.598 -1.875 -5.242 1.00 0.00 H new ATOM 370 N CYS A 31 13.311 -6.382 -4.435 1.00 0.00 N ATOM 371 CA CYS A 31 12.965 -7.520 -3.592 1.00 0.00 C ATOM 372 C CYS A 31 13.492 -7.323 -2.175 1.00 0.00 C ATOM 373 O CYS A 31 14.688 -7.122 -1.967 1.00 0.00 O ATOM 374 CB CYS A 31 13.553 -8.804 -4.183 1.00 0.00 C ATOM 375 SG CYS A 31 12.837 -10.237 -3.342 1.00 0.00 S ATOM 0 H CYS A 31 14.099 -5.827 -4.102 1.00 0.00 H new ATOM 0 HA CYS A 31 11.879 -7.600 -3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.344 -8.854 -5.252 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.637 -8.806 -4.069 1.00 0.00 H new ATOM 0 HG CYS A 31 13.334 -11.328 -3.845 1.00 0.00 H new ATOM 381 N ASP A 32 12.588 -7.393 -1.206 1.00 0.00 N ATOM 382 CA ASP A 32 12.961 -7.230 0.195 1.00 0.00 C ATOM 383 C ASP A 32 11.754 -7.490 1.090 1.00 0.00 C ATOM 384 O ASP A 32 10.664 -6.974 0.841 1.00 0.00 O ATOM 385 CB ASP A 32 13.497 -5.813 0.442 1.00 0.00 C ATOM 386 CG ASP A 32 14.580 -5.840 1.518 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.253 -6.145 2.653 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.721 -5.555 1.190 1.00 0.00 O ATOM 0 H ASP A 32 11.594 -7.561 -1.363 1.00 0.00 H new ATOM 0 HA ASP A 32 13.744 -7.949 0.433 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.903 -5.403 -0.483 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.683 -5.157 0.751 1.00 0.00 H new ATOM 393 N ILE A 33 11.953 -8.295 2.129 1.00 0.00 N ATOM 394 CA ILE A 33 10.871 -8.619 3.052 1.00 0.00 C ATOM 395 C ILE A 33 9.989 -7.398 3.302 1.00 0.00 C ATOM 396 O ILE A 33 8.767 -7.512 3.392 1.00 0.00 O ATOM 397 CB ILE A 33 11.452 -9.112 4.384 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.681 -8.265 4.753 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.863 -10.581 4.250 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.805 -8.174 6.276 1.00 0.00 C ATOM 0 H ILE A 33 12.847 -8.732 2.352 1.00 0.00 H new ATOM 0 HA ILE A 33 10.262 -9.405 2.605 1.00 0.00 H new ATOM 0 HB ILE A 33 10.699 -9.017 5.166 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.582 -8.710 4.331 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.589 -7.267 4.325 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.276 -10.931 5.196 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.991 -11.181 3.991 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.616 -10.678 3.468 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.677 -7.573 6.535 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.909 -7.709 6.687 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.918 -9.175 6.692 1.00 0.00 H new ATOM 412 N GLU A 34 10.618 -6.233 3.419 1.00 0.00 N ATOM 413 CA GLU A 34 9.881 -4.999 3.667 1.00 0.00 C ATOM 414 C GLU A 34 9.166 -4.523 2.403 1.00 0.00 C ATOM 415 O GLU A 34 7.967 -4.249 2.427 1.00 0.00 O ATOM 416 CB GLU A 34 10.840 -3.910 4.159 1.00 0.00 C ATOM 417 CG GLU A 34 11.980 -4.550 4.957 1.00 0.00 C ATOM 418 CD GLU A 34 12.594 -3.528 5.908 1.00 0.00 C ATOM 419 OE1 GLU A 34 11.906 -3.116 6.828 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.743 -3.172 5.703 1.00 0.00 O ATOM 0 H GLU A 34 11.629 -6.117 3.347 1.00 0.00 H new ATOM 0 HA GLU A 34 9.130 -5.198 4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.243 -3.356 3.311 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.304 -3.194 4.782 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.604 -5.403 5.521 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.743 -4.929 4.276 1.00 0.00 H new ATOM 427 N LEU A 35 9.908 -4.421 1.304 1.00 0.00 N ATOM 428 CA LEU A 35 9.321 -3.969 0.046 1.00 0.00 C ATOM 429 C LEU A 35 8.102 -4.819 -0.303 1.00 0.00 C ATOM 430 O LEU A 35 7.023 -4.294 -0.572 1.00 0.00 O ATOM 431 CB LEU A 35 10.359 -4.067 -1.086 1.00 0.00 C ATOM 432 CG LEU A 35 10.184 -2.916 -2.098 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.699 -2.707 -2.426 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.763 -1.614 -1.528 1.00 0.00 C ATOM 0 H LEU A 35 10.903 -4.642 1.258 1.00 0.00 H new ATOM 0 HA LEU A 35 9.011 -2.930 0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.364 -4.037 -0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.256 -5.024 -1.597 1.00 0.00 H new ATOM 0 HG LEU A 35 10.718 -3.183 -3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.596 -1.891 -3.141 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.289 -3.621 -2.856 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.156 -2.460 -1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.633 -0.810 -2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.243 -1.358 -0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.825 -1.748 -1.321 1.00 0.00 H new ATOM 446 N LEU A 36 8.288 -6.136 -0.304 1.00 0.00 N ATOM 447 CA LEU A 36 7.203 -7.054 -0.630 1.00 0.00 C ATOM 448 C LEU A 36 6.098 -6.984 0.420 1.00 0.00 C ATOM 449 O LEU A 36 4.928 -6.799 0.086 1.00 0.00 O ATOM 450 CB LEU A 36 7.737 -8.484 -0.724 1.00 0.00 C ATOM 451 CG LEU A 36 8.997 -8.506 -1.593 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.470 -9.951 -1.768 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.687 -7.902 -2.968 1.00 0.00 C ATOM 0 H LEU A 36 9.175 -6.589 -0.084 1.00 0.00 H new ATOM 0 HA LEU A 36 6.785 -6.760 -1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.963 -8.865 0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.977 -9.139 -1.151 1.00 0.00 H new ATOM 0 HG LEU A 36 9.779 -7.921 -1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.367 -9.968 -2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.694 -10.381 -0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.686 -10.535 -2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.586 -7.919 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.904 -8.484 -3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.351 -6.872 -2.846 1.00 0.00 H new ATOM 465 N ALA A 37 6.469 -7.136 1.688 1.00 0.00 N ATOM 466 CA ALA A 37 5.486 -7.088 2.765 1.00 0.00 C ATOM 467 C ALA A 37 4.657 -5.811 2.666 1.00 0.00 C ATOM 468 O ALA A 37 3.427 -5.850 2.721 1.00 0.00 O ATOM 469 CB ALA A 37 6.185 -7.140 4.122 1.00 0.00 C ATOM 0 H ALA A 37 7.430 -7.291 1.992 1.00 0.00 H new ATOM 0 HA ALA A 37 4.827 -7.951 2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.440 -7.103 4.917 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.756 -8.065 4.202 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.859 -6.289 4.217 1.00 0.00 H new ATOM 475 N ALA A 38 5.341 -4.681 2.519 1.00 0.00 N ATOM 476 CA ALA A 38 4.658 -3.399 2.411 1.00 0.00 C ATOM 477 C ALA A 38 3.787 -3.361 1.159 1.00 0.00 C ATOM 478 O ALA A 38 2.638 -2.925 1.204 1.00 0.00 O ATOM 479 CB ALA A 38 5.683 -2.263 2.364 1.00 0.00 C ATOM 0 H ALA A 38 6.359 -4.627 2.472 1.00 0.00 H new ATOM 0 HA ALA A 38 4.020 -3.272 3.285 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.164 -1.308 2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.281 -2.275 3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.334 -2.396 1.500 1.00 0.00 H new ATOM 485 N CYS A 39 4.343 -3.825 0.042 1.00 0.00 N ATOM 486 CA CYS A 39 3.601 -3.842 -1.214 1.00 0.00 C ATOM 487 C CYS A 39 2.287 -4.595 -1.041 1.00 0.00 C ATOM 488 O CYS A 39 1.217 -4.082 -1.371 1.00 0.00 O ATOM 489 CB CYS A 39 4.434 -4.514 -2.308 1.00 0.00 C ATOM 490 SG CYS A 39 3.692 -4.176 -3.923 1.00 0.00 S ATOM 0 H CYS A 39 5.294 -4.190 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 39 3.388 -2.813 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.458 -4.141 -2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.481 -5.589 -2.135 1.00 0.00 H new ATOM 0 HG CYS A 39 4.622 -4.151 -4.831 1.00 0.00 H new ATOM 496 N ARG A 40 2.376 -5.813 -0.518 1.00 0.00 N ATOM 497 CA ARG A 40 1.187 -6.630 -0.299 1.00 0.00 C ATOM 498 C ARG A 40 0.197 -5.894 0.596 1.00 0.00 C ATOM 499 O ARG A 40 -0.999 -5.845 0.308 1.00 0.00 O ATOM 500 CB ARG A 40 1.578 -7.958 0.350 1.00 0.00 C ATOM 501 CG ARG A 40 2.318 -8.828 -0.670 1.00 0.00 C ATOM 502 CD ARG A 40 3.056 -9.954 0.057 1.00 0.00 C ATOM 503 NE ARG A 40 2.265 -10.427 1.189 1.00 0.00 N ATOM 504 CZ ARG A 40 1.236 -11.248 1.012 1.00 0.00 C ATOM 505 NH1 ARG A 40 0.915 -11.645 -0.188 1.00 0.00 N ATOM 506 NH2 ARG A 40 0.545 -11.659 2.042 1.00 0.00 N ATOM 0 H ARG A 40 3.252 -6.254 -0.239 1.00 0.00 H new ATOM 0 HA ARG A 40 0.716 -6.825 -1.263 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.212 -7.778 1.218 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.688 -8.476 0.708 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.612 -9.246 -1.387 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.025 -8.221 -1.236 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.247 -10.777 -0.631 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.026 -9.598 0.405 1.00 0.00 H new ATOM 0 HE ARG A 40 2.507 -10.122 2.132 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.454 -11.325 -0.992 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.125 -12.276 -0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.796 -11.349 2.981 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.245 -12.289 1.907 1.00 0.00 H new ATOM 520 N GLU A 41 0.704 -5.320 1.683 1.00 0.00 N ATOM 521 CA GLU A 41 -0.145 -4.586 2.613 1.00 0.00 C ATOM 522 C GLU A 41 -0.885 -3.467 1.888 1.00 0.00 C ATOM 523 O GLU A 41 -2.064 -3.221 2.143 1.00 0.00 O ATOM 524 CB GLU A 41 0.703 -3.995 3.741 1.00 0.00 C ATOM 525 CG GLU A 41 1.147 -5.114 4.686 1.00 0.00 C ATOM 526 CD GLU A 41 -0.029 -5.571 5.541 1.00 0.00 C ATOM 527 OE1 GLU A 41 -1.087 -4.976 5.426 1.00 0.00 O ATOM 528 OE2 GLU A 41 0.145 -6.513 6.298 1.00 0.00 O ATOM 0 H GLU A 41 1.691 -5.349 1.940 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.875 -5.277 3.035 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.574 -3.487 3.327 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.129 -3.248 4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.537 -5.954 4.111 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.957 -4.762 5.325 1.00 0.00 H new ATOM 535 N GLU A 42 -0.184 -2.793 0.981 1.00 0.00 N ATOM 536 CA GLU A 42 -0.786 -1.702 0.223 1.00 0.00 C ATOM 537 C GLU A 42 -1.913 -2.226 -0.661 1.00 0.00 C ATOM 538 O GLU A 42 -2.999 -1.645 -0.709 1.00 0.00 O ATOM 539 CB GLU A 42 0.273 -1.022 -0.646 1.00 0.00 C ATOM 540 CG GLU A 42 1.229 -0.223 0.242 1.00 0.00 C ATOM 541 CD GLU A 42 0.531 1.029 0.764 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.537 1.340 0.263 1.00 0.00 O ATOM 543 OE2 GLU A 42 1.075 1.656 1.658 1.00 0.00 O ATOM 0 H GLU A 42 0.793 -2.981 0.755 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.196 -0.977 0.926 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.827 -1.770 -1.214 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.205 -0.362 -1.370 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.563 -0.838 1.077 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.118 0.055 -0.324 1.00 0.00 H new