USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 246 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 8 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00451) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 1.09 (180deg=0.864) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 16:sc= 0.0119 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.442 X(o=0.44,f=-0.027) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0959 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.00157 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -13.293 -1.492 0.241 1.00 0.00 N ATOM 84 CA CYS A 6 -11.961 -1.954 -0.114 1.00 0.00 C ATOM 85 C CYS A 6 -11.897 -3.499 -0.232 1.00 0.00 C ATOM 86 O CYS A 6 -12.722 -4.205 0.361 1.00 0.00 O ATOM 87 CB CYS A 6 -10.995 -1.408 0.948 1.00 0.00 C ATOM 88 SG CYS A 6 -10.456 0.311 0.700 1.00 0.00 S ATOM 0 HA CYS A 6 -11.679 -1.584 -1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.474 -1.484 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -10.113 -2.047 0.976 1.00 0.00 H new ATOM 93 N PRO A 7 -10.928 -4.042 -0.995 1.00 0.00 N ATOM 94 CA PRO A 7 -10.852 -5.466 -1.310 1.00 0.00 C ATOM 95 C PRO A 7 -10.328 -6.299 -0.127 1.00 0.00 C ATOM 96 O PRO A 7 -9.669 -5.784 0.782 1.00 0.00 O ATOM 97 CB PRO A 7 -9.926 -5.535 -2.530 1.00 0.00 C ATOM 98 CG PRO A 7 -8.965 -4.369 -2.319 1.00 0.00 C ATOM 99 CD PRO A 7 -9.842 -3.320 -1.636 1.00 0.00 C ATOM 0 HA PRO A 7 -11.833 -5.893 -1.517 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.397 -6.487 -2.578 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.482 -5.432 -3.462 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.116 -4.653 -1.697 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.560 -4.004 -3.263 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.268 -2.752 -0.903 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.228 -2.605 -2.362 1.00 0.00 H new ATOM 107 N LYS A 8 -10.604 -7.609 -0.164 1.00 0.00 N ATOM 108 CA LYS A 8 -10.358 -8.581 0.916 1.00 0.00 C ATOM 109 C LYS A 8 -9.339 -9.686 0.595 1.00 0.00 C ATOM 110 O LYS A 8 -9.112 -10.587 1.404 1.00 0.00 O ATOM 111 CB LYS A 8 -11.720 -9.110 1.410 1.00 0.00 C ATOM 112 CG LYS A 8 -12.750 -9.568 0.359 1.00 0.00 C ATOM 113 CD LYS A 8 -12.276 -10.722 -0.542 1.00 0.00 C ATOM 114 CE LYS A 8 -13.374 -11.189 -1.512 1.00 0.00 C ATOM 115 NZ LYS A 8 -14.467 -11.932 -0.827 1.00 0.00 N ATOM 0 H LYS A 8 -11.025 -8.043 -0.985 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.853 -8.056 1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.528 -9.951 2.076 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.183 -8.327 2.010 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.661 -9.876 0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.011 -8.717 -0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.403 -10.402 -1.111 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.962 -11.561 0.079 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.794 -10.323 -2.023 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.930 -11.827 -2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.163 -12.253 -1.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.070 -12.756 -0.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.934 -11.307 -0.139 1.00 0.00 H new ATOM 129 N ILE A 9 -8.720 -9.613 -0.581 1.00 0.00 N ATOM 130 CA ILE A 9 -7.625 -10.454 -1.047 1.00 0.00 C ATOM 131 C ILE A 9 -6.293 -10.157 -0.329 1.00 0.00 C ATOM 132 O ILE A 9 -6.139 -9.146 0.358 1.00 0.00 O ATOM 133 CB ILE A 9 -7.500 -10.281 -2.579 1.00 0.00 C ATOM 134 CG1 ILE A 9 -7.623 -8.856 -3.171 1.00 0.00 C ATOM 135 CG2 ILE A 9 -8.534 -11.177 -3.277 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.670 -7.809 -2.581 1.00 0.00 C ATOM 0 H ILE A 9 -8.989 -8.919 -1.278 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.852 -11.492 -0.806 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.464 -10.561 -2.770 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.452 -8.912 -4.246 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.647 -8.510 -3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.449 -11.058 -4.357 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.351 -12.218 -3.011 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.537 -10.892 -2.958 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.840 -6.848 -3.066 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.853 -7.713 -1.511 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.639 -8.121 -2.746 1.00 0.00 H new ATOM 148 N LEU A 10 -5.303 -11.032 -0.529 1.00 0.00 N ATOM 149 CA LEU A 10 -3.905 -10.838 -0.134 1.00 0.00 C ATOM 150 C LEU A 10 -3.091 -10.307 -1.329 1.00 0.00 C ATOM 151 O LEU A 10 -2.536 -11.089 -2.106 1.00 0.00 O ATOM 152 CB LEU A 10 -3.333 -12.167 0.406 1.00 0.00 C ATOM 153 CG LEU A 10 -3.857 -12.568 1.796 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.519 -14.033 2.075 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.224 -11.721 2.905 1.00 0.00 C ATOM 0 H LEU A 10 -5.460 -11.929 -0.988 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.842 -10.096 0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.568 -12.963 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.247 -12.090 0.449 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.935 -12.408 1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.892 -14.311 3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.985 -14.664 1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.438 -14.169 2.045 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.619 -12.034 3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.142 -11.856 2.894 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.460 -10.670 2.739 1.00 0.00 H new ATOM 167 N LYS A 11 -3.015 -8.976 -1.479 1.00 0.00 N ATOM 168 CA LYS A 11 -2.104 -8.315 -2.434 1.00 0.00 C ATOM 169 C LYS A 11 -1.472 -7.057 -1.812 1.00 0.00 C ATOM 170 O LYS A 11 -1.816 -5.941 -2.215 1.00 0.00 O ATOM 171 CB LYS A 11 -2.824 -8.064 -3.777 1.00 0.00 C ATOM 172 CG LYS A 11 -1.829 -7.676 -4.886 1.00 0.00 C ATOM 173 CD LYS A 11 -2.512 -7.542 -6.255 1.00 0.00 C ATOM 174 CE LYS A 11 -1.551 -6.977 -7.315 1.00 0.00 C ATOM 175 NZ LYS A 11 -0.421 -7.897 -7.611 1.00 0.00 N ATOM 0 H LYS A 11 -3.584 -8.323 -0.941 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.268 -8.977 -2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.368 -8.961 -4.072 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.561 -7.270 -3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.349 -6.732 -4.627 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.042 -8.428 -4.946 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.877 -8.517 -6.577 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.381 -6.890 -6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.104 -6.780 -8.233 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.156 -6.022 -6.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.291 -7.400 -8.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.011 -8.214 -6.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.774 -8.722 -8.137 1.00 0.00 H new ATOM 189 N PRO A 12 -0.577 -7.216 -0.817 1.00 0.00 N ATOM 190 CA PRO A 12 0.065 -6.094 -0.136 1.00 0.00 C ATOM 191 C PRO A 12 0.979 -5.291 -1.064 1.00 0.00 C ATOM 192 O PRO A 12 1.294 -5.704 -2.183 1.00 0.00 O ATOM 193 CB PRO A 12 0.798 -6.702 1.064 1.00 0.00 C ATOM 194 CG PRO A 12 1.047 -8.150 0.666 1.00 0.00 C ATOM 195 CD PRO A 12 -0.126 -8.481 -0.253 1.00 0.00 C ATOM 0 HA PRO A 12 -0.667 -5.358 0.197 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.733 -6.179 1.264 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.196 -6.638 1.971 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.002 -8.266 0.153 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.071 -8.806 1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.180 -9.170 -1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.929 -8.967 0.302 1.00 0.00 H new ATOM 203 N VAL A 13 1.385 -4.114 -0.596 1.00 0.00 N ATOM 204 CA VAL A 13 2.170 -3.115 -1.342 1.00 0.00 C ATOM 205 C VAL A 13 3.144 -2.392 -0.414 1.00 0.00 C ATOM 206 O VAL A 13 2.878 -2.266 0.783 1.00 0.00 O ATOM 207 CB VAL A 13 1.251 -2.076 -2.022 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.295 -2.708 -3.042 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.413 -1.274 -1.016 1.00 0.00 C ATOM 0 H VAL A 13 1.170 -3.810 0.354 1.00 0.00 H new ATOM 0 HA VAL A 13 2.729 -3.649 -2.111 1.00 0.00 H new ATOM 0 HB VAL A 13 1.937 -1.404 -2.537 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.326 -1.931 -3.488 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.872 -3.204 -3.822 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.341 -3.438 -2.541 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.213 -0.560 -1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.219 -1.954 -0.445 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.075 -0.738 -0.336 1.00 0.00 H new ATOM 219 N CYS A 14 4.226 -1.847 -0.970 1.00 0.00 N ATOM 220 CA CYS A 14 5.173 -0.996 -0.254 1.00 0.00 C ATOM 221 C CYS A 14 4.915 0.474 -0.607 1.00 0.00 C ATOM 222 O CYS A 14 5.014 0.848 -1.777 1.00 0.00 O ATOM 223 CB CYS A 14 6.605 -1.407 -0.608 1.00 0.00 C ATOM 224 SG CYS A 14 7.845 -0.730 0.527 1.00 0.00 S ATOM 0 H CYS A 14 4.472 -1.988 -1.950 1.00 0.00 H new ATOM 0 HA CYS A 14 5.039 -1.117 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.675 -2.495 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.831 -1.076 -1.622 1.00 0.00 H new ATOM 229 N GLY A 15 4.553 1.314 0.366 1.00 0.00 N ATOM 230 CA GLY A 15 4.373 2.757 0.145 1.00 0.00 C ATOM 231 C GLY A 15 5.691 3.537 0.069 1.00 0.00 C ATOM 232 O GLY A 15 6.744 3.047 0.483 1.00 0.00 O ATOM 0 H GLY A 15 4.376 1.018 1.326 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.818 2.908 -0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.765 3.166 0.952 1.00 0.00 H new ATOM 236 N SER A 16 5.637 4.784 -0.410 1.00 0.00 N ATOM 237 CA SER A 16 6.806 5.686 -0.487 1.00 0.00 C ATOM 238 C SER A 16 7.439 6.020 0.877 1.00 0.00 C ATOM 239 O SER A 16 8.624 6.352 0.943 1.00 0.00 O ATOM 240 CB SER A 16 6.430 6.980 -1.217 1.00 0.00 C ATOM 241 OG SER A 16 5.375 7.651 -0.545 1.00 0.00 O ATOM 0 H SER A 16 4.777 5.205 -0.760 1.00 0.00 H new ATOM 0 HA SER A 16 7.564 5.139 -1.047 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.300 7.633 -1.280 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.129 6.751 -2.239 1.00 0.00 H new ATOM 0 HG SER A 16 5.152 8.475 -1.027 1.00 0.00 H new ATOM 247 N ASP A 17 6.692 5.871 1.977 1.00 0.00 N ATOM 248 CA ASP A 17 7.180 5.967 3.363 1.00 0.00 C ATOM 249 C ASP A 17 8.092 4.787 3.785 1.00 0.00 C ATOM 250 O ASP A 17 8.766 4.855 4.815 1.00 0.00 O ATOM 251 CB ASP A 17 5.958 6.069 4.289 1.00 0.00 C ATOM 252 CG ASP A 17 6.334 6.430 5.738 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.860 7.547 5.967 1.00 0.00 O ATOM 254 OD2 ASP A 17 6.066 5.619 6.658 1.00 0.00 O ATOM 0 H ASP A 17 5.693 5.673 1.927 1.00 0.00 H new ATOM 0 HA ASP A 17 7.808 6.854 3.440 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.274 6.822 3.898 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.424 5.119 4.283 1.00 0.00 H new ATOM 259 N GLY A 18 8.137 3.705 2.995 1.00 0.00 N ATOM 260 CA GLY A 18 8.955 2.506 3.221 1.00 0.00 C ATOM 261 C GLY A 18 8.266 1.387 4.019 1.00 0.00 C ATOM 262 O GLY A 18 8.873 0.338 4.245 1.00 0.00 O ATOM 0 H GLY A 18 7.579 3.639 2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.261 2.106 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.864 2.799 3.746 1.00 0.00 H new ATOM 266 N ARG A 19 7.014 1.591 4.451 1.00 0.00 N ATOM 267 CA ARG A 19 6.183 0.598 5.158 1.00 0.00 C ATOM 268 C ARG A 19 5.350 -0.240 4.177 1.00 0.00 C ATOM 269 O ARG A 19 5.088 0.179 3.048 1.00 0.00 O ATOM 270 CB ARG A 19 5.282 1.337 6.173 1.00 0.00 C ATOM 271 CG ARG A 19 4.930 0.549 7.448 1.00 0.00 C ATOM 272 CD ARG A 19 6.154 0.330 8.353 1.00 0.00 C ATOM 273 NE ARG A 19 5.774 -0.231 9.665 1.00 0.00 N ATOM 274 CZ ARG A 19 6.571 -0.437 10.701 1.00 0.00 C ATOM 275 NH1 ARG A 19 7.849 -0.184 10.653 1.00 0.00 N ATOM 276 NH2 ARG A 19 6.095 -0.903 11.820 1.00 0.00 N ATOM 0 H ARG A 19 6.533 2.480 4.315 1.00 0.00 H new ATOM 0 HA ARG A 19 6.831 -0.100 5.689 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.778 2.263 6.465 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.355 1.616 5.673 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.161 1.085 8.004 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.508 -0.417 7.171 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.855 -0.343 7.859 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.672 1.278 8.499 1.00 0.00 H new ATOM 0 HE ARG A 19 4.794 -0.487 9.785 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.264 0.185 9.797 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.434 -0.355 11.471 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.100 -1.112 11.903 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.717 -1.059 12.613 1.00 0.00 H new ATOM 290 N THR A 20 4.887 -1.398 4.643 1.00 0.00 N ATOM 291 CA THR A 20 3.982 -2.307 3.917 1.00 0.00 C ATOM 292 C THR A 20 2.591 -2.295 4.549 1.00 0.00 C ATOM 293 O THR A 20 2.453 -2.451 5.765 1.00 0.00 O ATOM 294 CB THR A 20 4.545 -3.740 3.881 1.00 0.00 C ATOM 295 OG1 THR A 20 5.720 -3.782 3.098 1.00 0.00 O ATOM 296 CG2 THR A 20 3.604 -4.769 3.255 1.00 0.00 C ATOM 0 H THR A 20 5.136 -1.748 5.568 1.00 0.00 H new ATOM 0 HA THR A 20 3.902 -1.951 2.890 1.00 0.00 H new ATOM 0 HB THR A 20 4.711 -3.993 4.928 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.059 -2.872 2.967 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.077 -5.751 3.269 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.675 -4.806 3.824 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.388 -4.485 2.225 1.00 0.00 H new ATOM 304 N TYR A 21 1.560 -2.146 3.715 1.00 0.00 N ATOM 305 CA TYR A 21 0.145 -2.233 4.079 1.00 0.00 C ATOM 306 C TYR A 21 -0.507 -3.464 3.419 1.00 0.00 C ATOM 307 O TYR A 21 0.078 -4.076 2.523 1.00 0.00 O ATOM 308 CB TYR A 21 -0.559 -0.940 3.653 1.00 0.00 C ATOM 309 CG TYR A 21 0.136 0.365 4.005 1.00 0.00 C ATOM 310 CD1 TYR A 21 1.039 0.949 3.091 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.150 1.019 5.219 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.638 2.189 3.382 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.456 2.257 5.517 1.00 0.00 C ATOM 314 CZ TYR A 21 1.348 2.848 4.595 1.00 0.00 C ATOM 315 OH TYR A 21 1.926 4.051 4.862 1.00 0.00 O ATOM 0 H TYR A 21 1.695 -1.953 2.723 1.00 0.00 H new ATOM 0 HA TYR A 21 0.050 -2.351 5.158 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.700 -0.970 2.573 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.551 -0.929 4.104 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.271 0.443 2.166 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.835 0.571 5.924 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.321 2.637 2.675 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.238 2.754 6.451 1.00 0.00 H new ATOM 0 HH TYR A 21 1.622 4.373 5.736 1.00 0.00 H new ATOM 325 N ALA A 22 -1.724 -3.835 3.835 1.00 0.00 N ATOM 326 CA ALA A 22 -2.327 -5.134 3.483 1.00 0.00 C ATOM 327 C ALA A 22 -2.765 -5.250 2.010 1.00 0.00 C ATOM 328 O ALA A 22 -2.799 -6.349 1.451 1.00 0.00 O ATOM 329 CB ALA A 22 -3.518 -5.375 4.418 1.00 0.00 C ATOM 0 H ALA A 22 -2.319 -3.250 4.422 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.559 -5.897 3.609 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.982 -6.332 4.177 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.172 -5.389 5.452 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.248 -4.576 4.291 1.00 0.00 H new ATOM 335 N ASN A 23 -3.074 -4.115 1.379 1.00 0.00 N ATOM 336 CA ASN A 23 -3.408 -3.959 -0.035 1.00 0.00 C ATOM 337 C ASN A 23 -3.246 -2.497 -0.472 1.00 0.00 C ATOM 338 O ASN A 23 -2.944 -1.619 0.339 1.00 0.00 O ATOM 339 CB ASN A 23 -4.816 -4.509 -0.365 1.00 0.00 C ATOM 340 CG ASN A 23 -5.818 -4.513 0.784 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.878 -5.418 1.602 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.657 -3.511 0.880 1.00 0.00 N ATOM 0 H ASN A 23 -3.099 -3.224 1.876 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.703 -4.560 -0.610 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.232 -3.920 -1.182 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.709 -5.530 -0.731 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.348 -3.494 1.630 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.619 -2.748 0.204 1.00 0.00 H new ATOM 349 N SER A 24 -3.471 -2.216 -1.753 1.00 0.00 N ATOM 350 CA SER A 24 -3.385 -0.858 -2.287 1.00 0.00 C ATOM 351 C SER A 24 -4.394 0.120 -1.671 1.00 0.00 C ATOM 352 O SER A 24 -4.034 1.236 -1.306 1.00 0.00 O ATOM 353 CB SER A 24 -3.500 -0.881 -3.813 1.00 0.00 C ATOM 354 OG SER A 24 -4.712 -1.516 -4.194 1.00 0.00 O ATOM 0 H SER A 24 -3.717 -2.920 -2.449 1.00 0.00 H new ATOM 0 HA SER A 24 -2.404 -0.478 -2.002 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.473 0.136 -4.204 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.650 -1.411 -4.243 1.00 0.00 H new ATOM 0 HG SER A 24 -4.782 -1.527 -5.171 1.00 0.00 H new ATOM 360 N CYS A 25 -5.646 -0.315 -1.498 1.00 0.00 N ATOM 361 CA CYS A 25 -6.784 0.471 -0.989 1.00 0.00 C ATOM 362 C CYS A 25 -6.558 1.099 0.392 1.00 0.00 C ATOM 363 O CYS A 25 -6.981 2.221 0.659 1.00 0.00 O ATOM 364 CB CYS A 25 -7.988 -0.464 -0.913 1.00 0.00 C ATOM 365 SG CYS A 25 -9.608 0.313 -1.158 1.00 0.00 S ATOM 0 H CYS A 25 -5.911 -1.275 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.932 1.306 -1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.864 -1.246 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.984 -0.952 0.062 1.00 0.00 H new ATOM 370 N ILE A 26 -5.881 0.355 1.267 1.00 0.00 N ATOM 371 CA ILE A 26 -5.436 0.840 2.586 1.00 0.00 C ATOM 372 C ILE A 26 -4.265 1.810 2.460 1.00 0.00 C ATOM 373 O ILE A 26 -4.334 2.931 2.954 1.00 0.00 O ATOM 374 CB ILE A 26 -5.130 -0.312 3.570 1.00 0.00 C ATOM 375 CG1 ILE A 26 -4.741 0.225 4.969 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.177 -1.402 3.087 1.00 0.00 C ATOM 377 CD1 ILE A 26 -5.494 -0.491 6.095 1.00 0.00 C ATOM 0 H ILE A 26 -5.620 -0.614 1.083 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.272 1.392 3.015 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.080 -0.842 3.639 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.668 0.103 5.117 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.950 1.294 5.017 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.049 -2.147 3.872 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.590 -1.879 2.198 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.211 -0.959 2.845 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.187 -0.080 7.057 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.567 -0.347 5.964 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.265 -1.556 6.066 1.00 0.00 H new ATOM 389 N ALA A 27 -3.218 1.388 1.756 1.00 0.00 N ATOM 390 CA ALA A 27 -2.004 2.178 1.502 1.00 0.00 C ATOM 391 C ALA A 27 -2.326 3.616 1.046 1.00 0.00 C ATOM 392 O ALA A 27 -1.935 4.582 1.706 1.00 0.00 O ATOM 393 CB ALA A 27 -1.120 1.442 0.487 1.00 0.00 C ATOM 0 H ALA A 27 -3.184 0.461 1.332 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.457 2.279 2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.220 2.026 0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.842 0.467 0.886 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.669 1.309 -0.445 1.00 0.00 H new ATOM 399 N ARG A 28 -3.108 3.745 -0.035 1.00 0.00 N ATOM 400 CA ARG A 28 -3.582 5.014 -0.622 1.00 0.00 C ATOM 401 C ARG A 28 -4.508 5.844 0.270 1.00 0.00 C ATOM 402 O ARG A 28 -4.516 7.067 0.159 1.00 0.00 O ATOM 403 CB ARG A 28 -4.236 4.723 -1.983 1.00 0.00 C ATOM 404 CG ARG A 28 -5.497 3.836 -1.918 1.00 0.00 C ATOM 405 CD ARG A 28 -6.809 4.592 -2.173 1.00 0.00 C ATOM 406 NE ARG A 28 -6.925 4.992 -3.590 1.00 0.00 N ATOM 407 CZ ARG A 28 -7.287 4.239 -4.614 1.00 0.00 C ATOM 408 NH1 ARG A 28 -7.730 3.023 -4.464 1.00 0.00 N ATOM 409 NH2 ARG A 28 -7.198 4.692 -5.831 1.00 0.00 N ATOM 0 H ARG A 28 -3.445 2.932 -0.551 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.700 5.644 -0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.499 5.670 -2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.502 4.240 -2.627 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.403 3.035 -2.652 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.547 3.365 -0.936 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.655 3.961 -1.899 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.852 5.476 -1.537 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.699 5.964 -3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.807 2.620 -3.530 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.999 2.474 -5.280 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.847 5.635 -6.000 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.479 4.104 -6.616 1.00 0.00 H new ATOM 423 N CYS A 29 -5.254 5.211 1.176 1.00 0.00 N ATOM 424 CA CYS A 29 -6.151 5.883 2.129 1.00 0.00 C ATOM 425 C CYS A 29 -5.409 6.868 3.055 1.00 0.00 C ATOM 426 O CYS A 29 -5.939 7.923 3.408 1.00 0.00 O ATOM 427 CB CYS A 29 -6.888 4.829 2.961 1.00 0.00 C ATOM 428 SG CYS A 29 -8.348 5.436 3.845 1.00 0.00 S ATOM 0 H CYS A 29 -5.255 4.196 1.273 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.862 6.473 1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.193 4.016 2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.192 4.408 3.686 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.889 4.459 4.511 1.00 0.00 H new ATOM 433 N ASN A 30 -4.157 6.551 3.405 1.00 0.00 N ATOM 434 CA ASN A 30 -3.250 7.413 4.163 1.00 0.00 C ATOM 435 C ASN A 30 -2.805 8.682 3.398 1.00 0.00 C ATOM 436 O ASN A 30 -2.301 9.627 4.009 1.00 0.00 O ATOM 437 CB ASN A 30 -2.011 6.580 4.516 1.00 0.00 C ATOM 438 CG ASN A 30 -2.308 5.306 5.284 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.693 5.314 6.444 1.00 0.00 O ATOM 440 ND2 ASN A 30 -2.123 4.172 4.651 1.00 0.00 N ATOM 0 H ASN A 30 -3.735 5.656 3.158 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.786 7.765 5.045 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.489 6.321 3.595 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.331 7.195 5.106 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.301 3.287 5.127 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.802 4.175 3.683 1.00 0.00 H new ATOM 447 N GLY A 31 -2.960 8.702 2.068 1.00 0.00 N ATOM 448 CA GLY A 31 -2.583 9.792 1.159 1.00 0.00 C ATOM 449 C GLY A 31 -1.272 9.577 0.386 1.00 0.00 C ATOM 450 O GLY A 31 -0.983 10.344 -0.536 1.00 0.00 O ATOM 0 H GLY A 31 -3.375 7.914 1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.389 9.940 0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.498 10.712 1.737 1.00 0.00 H new ATOM 454 N VAL A 32 -0.475 8.552 0.723 1.00 0.00 N ATOM 455 CA VAL A 32 0.751 8.168 0.016 1.00 0.00 C ATOM 456 C VAL A 32 0.453 7.220 -1.153 1.00 0.00 C ATOM 457 O VAL A 32 -0.487 6.427 -1.102 1.00 0.00 O ATOM 458 CB VAL A 32 1.750 7.509 0.985 1.00 0.00 C ATOM 459 CG1 VAL A 32 2.284 8.527 2.000 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.216 6.290 1.752 1.00 0.00 C ATOM 0 H VAL A 32 -0.675 7.949 1.521 1.00 0.00 H new ATOM 0 HA VAL A 32 1.194 9.078 -0.390 1.00 0.00 H new ATOM 0 HB VAL A 32 2.544 7.144 0.333 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.987 8.036 2.672 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.790 9.335 1.473 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.454 8.934 2.578 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.996 5.901 2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.355 6.586 2.351 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.917 5.517 1.044 1.00 0.00 H new ATOM 470 N SER A 33 1.268 7.268 -2.205 1.00 0.00 N ATOM 471 CA SER A 33 1.258 6.315 -3.318 1.00 0.00 C ATOM 472 C SER A 33 2.118 5.083 -3.014 1.00 0.00 C ATOM 473 O SER A 33 3.062 5.133 -2.216 1.00 0.00 O ATOM 474 CB SER A 33 1.757 6.987 -4.610 1.00 0.00 C ATOM 475 OG SER A 33 2.595 8.116 -4.388 1.00 0.00 O ATOM 0 H SER A 33 1.977 7.994 -2.312 1.00 0.00 H new ATOM 0 HA SER A 33 0.227 5.988 -3.455 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.303 6.253 -5.202 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.896 7.297 -5.202 1.00 0.00 H new ATOM 0 HG SER A 33 2.875 8.490 -5.249 1.00 0.00 H new ATOM 481 N ILE A 34 1.822 3.963 -3.680 1.00 0.00 N ATOM 482 CA ILE A 34 2.636 2.763 -3.659 1.00 0.00 C ATOM 483 C ILE A 34 3.937 2.995 -4.448 1.00 0.00 C ATOM 484 O ILE A 34 3.918 3.479 -5.584 1.00 0.00 O ATOM 485 CB ILE A 34 1.804 1.549 -4.129 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.615 1.383 -5.654 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.448 1.500 -3.391 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.005 0.029 -6.041 1.00 0.00 C ATOM 0 H ILE A 34 0.988 3.872 -4.260 1.00 0.00 H new ATOM 0 HA ILE A 34 2.948 2.527 -2.641 1.00 0.00 H new ATOM 0 HB ILE A 34 2.417 0.690 -3.857 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.973 2.183 -6.024 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.580 1.494 -6.148 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.123 0.638 -3.736 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.621 1.415 -2.318 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.112 2.412 -3.597 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.898 -0.025 -7.124 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.657 -0.775 -5.700 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.026 -0.076 -5.574 1.00 0.00 H new ATOM 500 N LYS A 35 5.082 2.681 -3.837 1.00 0.00 N ATOM 501 CA LYS A 35 6.400 2.666 -4.494 1.00 0.00 C ATOM 502 C LYS A 35 6.591 1.392 -5.332 1.00 0.00 C ATOM 503 O LYS A 35 7.175 1.448 -6.415 1.00 0.00 O ATOM 504 CB LYS A 35 7.488 2.818 -3.415 1.00 0.00 C ATOM 505 CG LYS A 35 8.821 3.372 -3.944 1.00 0.00 C ATOM 506 CD LYS A 35 8.703 4.820 -4.468 1.00 0.00 C ATOM 507 CE LYS A 35 9.808 5.749 -3.942 1.00 0.00 C ATOM 508 NZ LYS A 35 11.153 5.408 -4.480 1.00 0.00 N ATOM 0 H LYS A 35 5.124 2.424 -2.851 1.00 0.00 H new ATOM 0 HA LYS A 35 6.474 3.501 -5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.118 3.478 -2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.667 1.846 -2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.565 3.338 -3.148 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.184 2.729 -4.746 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.736 4.808 -5.557 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.732 5.224 -4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.567 6.779 -4.206 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.833 5.696 -2.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.859 6.066 -4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.400 4.435 -4.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.142 5.484 -5.517 1.00 0.00 H new ATOM 522 N SER A 36 6.050 0.266 -4.858 1.00 0.00 N ATOM 523 CA SER A 36 5.973 -1.021 -5.570 1.00 0.00 C ATOM 524 C SER A 36 4.840 -1.913 -5.049 1.00 0.00 C ATOM 525 O SER A 36 4.321 -1.718 -3.945 1.00 0.00 O ATOM 526 CB SER A 36 7.303 -1.784 -5.468 1.00 0.00 C ATOM 527 OG SER A 36 7.806 -1.816 -4.137 1.00 0.00 O ATOM 0 H SER A 36 5.635 0.220 -3.928 1.00 0.00 H new ATOM 0 HA SER A 36 5.763 -0.781 -6.612 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.163 -2.804 -5.826 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.039 -1.316 -6.121 1.00 0.00 H new ATOM 0 HG SER A 36 8.651 -2.312 -4.118 1.00 0.00 H new ATOM 533 N GLU A 37 4.459 -2.916 -5.842 1.00 0.00 N ATOM 534 CA GLU A 37 3.561 -3.991 -5.429 1.00 0.00 C ATOM 535 C GLU A 37 4.304 -5.135 -4.715 1.00 0.00 C ATOM 536 O GLU A 37 5.510 -5.337 -4.894 1.00 0.00 O ATOM 537 CB GLU A 37 2.771 -4.510 -6.637 1.00 0.00 C ATOM 538 CG GLU A 37 3.604 -5.146 -7.764 1.00 0.00 C ATOM 539 CD GLU A 37 2.706 -5.719 -8.883 1.00 0.00 C ATOM 540 OE1 GLU A 37 1.844 -6.590 -8.599 1.00 0.00 O ATOM 541 OE2 GLU A 37 2.867 -5.318 -10.064 1.00 0.00 O ATOM 0 H GLU A 37 4.773 -3.004 -6.808 1.00 0.00 H new ATOM 0 HA GLU A 37 2.863 -3.577 -4.702 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.049 -5.247 -6.285 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.201 -3.681 -7.057 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.278 -4.400 -8.184 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.226 -5.941 -7.353 1.00 0.00 H new ATOM 548 N GLY A 38 3.563 -5.897 -3.910 1.00 0.00 N ATOM 549 CA GLY A 38 4.088 -6.849 -2.936 1.00 0.00 C ATOM 550 C GLY A 38 4.633 -6.149 -1.686 1.00 0.00 C ATOM 551 O GLY A 38 4.960 -4.959 -1.691 1.00 0.00 O ATOM 0 H GLY A 38 2.544 -5.866 -3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.300 -7.545 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.881 -7.439 -3.396 1.00 0.00 H new ATOM 555 N SER A 39 4.779 -6.914 -0.609 1.00 0.00 N ATOM 556 CA SER A 39 5.579 -6.521 0.558 1.00 0.00 C ATOM 557 C SER A 39 7.029 -6.264 0.130 1.00 0.00 C ATOM 558 O SER A 39 7.616 -7.077 -0.593 1.00 0.00 O ATOM 559 CB SER A 39 5.577 -7.625 1.617 1.00 0.00 C ATOM 560 OG SER A 39 4.273 -8.146 1.835 1.00 0.00 O ATOM 0 H SER A 39 4.344 -7.832 -0.516 1.00 0.00 H new ATOM 0 HA SER A 39 5.139 -5.616 0.978 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.242 -8.430 1.304 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.972 -7.231 2.553 1.00 0.00 H new ATOM 0 HG SER A 39 4.311 -8.850 2.516 1.00 0.00 H new ATOM 566 N CYS A 40 7.615 -5.141 0.544 1.00 0.00 N ATOM 567 CA CYS A 40 8.980 -4.796 0.128 1.00 0.00 C ATOM 568 C CYS A 40 10.061 -5.681 0.788 1.00 0.00 C ATOM 569 O CYS A 40 9.851 -6.213 1.886 1.00 0.00 O ATOM 570 CB CYS A 40 9.279 -3.300 0.313 1.00 0.00 C ATOM 571 SG CYS A 40 8.371 -2.384 1.583 1.00 0.00 S ATOM 0 H CYS A 40 7.174 -4.459 1.161 1.00 0.00 H new ATOM 0 HA CYS A 40 9.026 -5.009 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.343 -3.200 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.100 -2.806 -0.642 1.00 0.00 H new