USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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 15 CYS SG : rot 120:sc= -0.777 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.276 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.382 K(o=-0.21,f=-4.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.46 K(o=-0.21,f=-4.1!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 25 LYS NZ :NH3+ -141:sc= 0.318 (180deg=0.00228) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc=-0.000948 USER MOD Single : A 29 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.087) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.438 14.681 -3.493 1.00 0.00 N ATOM 125 CA PRO A 12 -3.298 14.007 -4.787 1.00 0.00 C ATOM 126 C PRO A 12 -2.791 12.576 -4.643 1.00 0.00 C ATOM 127 O PRO A 12 -2.906 11.770 -5.567 1.00 0.00 O ATOM 128 CB PRO A 12 -2.269 14.867 -5.525 1.00 0.00 C ATOM 129 CG PRO A 12 -1.478 15.522 -4.445 1.00 0.00 C ATOM 130 CD PRO A 12 -2.436 15.744 -3.307 1.00 0.00 C ATOM 0 HA PRO A 12 -4.252 13.920 -5.307 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.633 14.259 -6.168 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.755 15.605 -6.163 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.644 14.892 -4.136 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.055 16.466 -4.789 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.938 15.662 -2.341 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.888 16.735 -3.350 1.00 0.00 H new ATOM 138 N TYR A 13 -2.230 12.266 -3.479 1.00 0.00 N ATOM 139 CA TYR A 13 -1.704 10.932 -3.216 1.00 0.00 C ATOM 140 C TYR A 13 -2.720 10.086 -2.454 1.00 0.00 C ATOM 141 O TYR A 13 -3.103 10.415 -1.331 1.00 0.00 O ATOM 142 CB TYR A 13 -0.401 11.023 -2.419 1.00 0.00 C ATOM 143 CG TYR A 13 0.508 12.144 -2.872 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.891 12.259 -4.202 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.983 13.086 -1.969 1.00 0.00 C ATOM 146 CE1 TYR A 13 1.722 13.281 -4.620 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.813 14.112 -2.378 1.00 0.00 C ATOM 148 CZ TYR A 13 2.180 14.205 -3.704 1.00 0.00 C ATOM 149 OH TYR A 13 3.007 15.225 -4.115 1.00 0.00 O ATOM 0 H TYR A 13 -2.128 12.920 -2.703 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.504 10.453 -4.174 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.639 11.163 -1.364 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.133 10.077 -2.503 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.533 11.538 -4.922 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.699 13.015 -0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.011 13.356 -5.658 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.172 14.837 -1.663 1.00 0.00 H new ATOM 0 HH TYR A 13 3.238 15.789 -3.347 1.00 0.00 H new ATOM 159 N LYS A 14 -3.153 8.993 -3.074 1.00 0.00 N ATOM 160 CA LYS A 14 -4.123 8.097 -2.457 1.00 0.00 C ATOM 161 C LYS A 14 -3.775 6.639 -2.742 1.00 0.00 C ATOM 162 O LYS A 14 -3.419 6.284 -3.866 1.00 0.00 O ATOM 163 CB LYS A 14 -5.532 8.406 -2.970 1.00 0.00 C ATOM 164 CG LYS A 14 -6.636 7.906 -2.053 1.00 0.00 C ATOM 165 CD LYS A 14 -7.918 7.633 -2.822 1.00 0.00 C ATOM 166 CE LYS A 14 -9.061 7.267 -1.888 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.771 8.475 -1.381 1.00 0.00 N ATOM 0 H LYS A 14 -2.847 8.707 -4.004 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.093 8.256 -1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.636 9.484 -3.096 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.658 7.957 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.310 6.994 -1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.827 8.646 -1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.190 8.514 -3.403 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.752 6.822 -3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.767 6.624 -2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.673 6.694 -1.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.543 8.184 -0.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.103 9.077 -0.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.163 9.009 -2.183 1.00 0.00 H new ATOM 181 N CYS A 15 -3.882 5.799 -1.719 1.00 0.00 N ATOM 182 CA CYS A 15 -3.580 4.380 -1.859 1.00 0.00 C ATOM 183 C CYS A 15 -4.726 3.645 -2.550 1.00 0.00 C ATOM 184 O CYS A 15 -5.824 3.533 -2.004 1.00 0.00 O ATOM 185 CB CYS A 15 -3.314 3.756 -0.488 1.00 0.00 C ATOM 186 SG CYS A 15 -2.757 2.022 -0.555 1.00 0.00 S ATOM 0 H CYS A 15 -4.176 6.077 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.686 4.284 -2.475 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.560 4.349 0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.225 3.811 0.107 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.582 1.922 -0.008 1.00 0.00 H new ATOM 191 N SER A 16 -4.461 3.147 -3.753 1.00 0.00 N ATOM 192 CA SER A 16 -5.470 2.426 -4.521 1.00 0.00 C ATOM 193 C SER A 16 -5.548 0.967 -4.081 1.00 0.00 C ATOM 194 O SER A 16 -5.621 0.060 -4.910 1.00 0.00 O ATOM 195 CB SER A 16 -5.156 2.504 -6.016 1.00 0.00 C ATOM 196 OG SER A 16 -3.875 1.966 -6.296 1.00 0.00 O ATOM 0 H SER A 16 -3.557 3.229 -4.217 1.00 0.00 H new ATOM 0 HA SER A 16 -6.436 2.895 -4.335 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.914 1.959 -6.579 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.198 3.542 -6.346 1.00 0.00 H new ATOM 0 HG SER A 16 -3.698 2.026 -7.258 1.00 0.00 H new ATOM 202 N ASP A 17 -5.532 0.750 -2.770 1.00 0.00 N ATOM 203 CA ASP A 17 -5.602 -0.598 -2.218 1.00 0.00 C ATOM 204 C ASP A 17 -6.618 -0.669 -1.083 1.00 0.00 C ATOM 205 O ASP A 17 -7.410 -1.608 -1.002 1.00 0.00 O ATOM 206 CB ASP A 17 -4.226 -1.039 -1.716 1.00 0.00 C ATOM 207 CG ASP A 17 -3.184 -1.052 -2.817 1.00 0.00 C ATOM 208 OD1 ASP A 17 -3.307 -0.241 -3.759 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.247 -1.873 -2.737 1.00 0.00 O ATOM 0 H ASP A 17 -5.471 1.490 -2.070 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.924 -1.272 -3.012 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.901 -0.369 -0.920 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.303 -2.036 -1.281 1.00 0.00 H new ATOM 214 N CYS A 18 -6.590 0.330 -0.208 1.00 0.00 N ATOM 215 CA CYS A 18 -7.507 0.382 0.925 1.00 0.00 C ATOM 216 C CYS A 18 -8.422 1.600 0.828 1.00 0.00 C ATOM 217 O CYS A 18 -9.640 1.486 0.957 1.00 0.00 O ATOM 218 CB CYS A 18 -6.726 0.421 2.239 1.00 0.00 C ATOM 219 SG CYS A 18 -5.428 1.699 2.296 1.00 0.00 S ATOM 0 H CYS A 18 -5.942 1.116 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.123 -0.517 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.424 0.590 3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.268 -0.554 2.406 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.672 1.597 1.243 1.00 0.00 H new ATOM 224 N GLY A 19 -7.825 2.766 0.600 1.00 0.00 N ATOM 225 CA GLY A 19 -8.600 3.987 0.489 1.00 0.00 C ATOM 226 C GLY A 19 -8.155 5.048 1.477 1.00 0.00 C ATOM 227 O GLY A 19 -8.946 5.516 2.296 1.00 0.00 O ATOM 0 H GLY A 19 -6.818 2.886 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.512 4.379 -0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.654 3.761 0.653 1.00 0.00 H new ATOM 231 N LYS A 20 -6.884 5.427 1.401 1.00 0.00 N ATOM 232 CA LYS A 20 -6.333 6.439 2.295 1.00 0.00 C ATOM 233 C LYS A 20 -5.645 7.547 1.504 1.00 0.00 C ATOM 234 O LYS A 20 -4.849 7.279 0.605 1.00 0.00 O ATOM 235 CB LYS A 20 -5.340 5.802 3.269 1.00 0.00 C ATOM 236 CG LYS A 20 -5.981 5.307 4.554 1.00 0.00 C ATOM 237 CD LYS A 20 -5.131 4.243 5.227 1.00 0.00 C ATOM 238 CE LYS A 20 -5.778 3.740 6.509 1.00 0.00 C ATOM 239 NZ LYS A 20 -5.290 2.384 6.883 1.00 0.00 N ATOM 0 H LYS A 20 -6.216 5.049 0.730 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.157 6.877 2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.844 4.966 2.775 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.567 6.530 3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.124 6.145 5.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.969 4.901 4.336 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.982 3.408 4.542 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.146 4.651 5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.568 4.438 7.320 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.860 3.714 6.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.755 2.078 7.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.513 1.712 6.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.261 2.413 7.028 1.00 0.00 H new ATOM 253 N ALA A 21 -5.957 8.793 1.846 1.00 0.00 N ATOM 254 CA ALA A 21 -5.366 9.942 1.170 1.00 0.00 C ATOM 255 C ALA A 21 -4.340 10.634 2.060 1.00 0.00 C ATOM 256 O ALA A 21 -4.493 10.681 3.281 1.00 0.00 O ATOM 257 CB ALA A 21 -6.451 10.922 0.750 1.00 0.00 C ATOM 0 H ALA A 21 -6.616 9.033 2.587 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.851 9.583 0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.996 11.775 0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.145 10.427 0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.991 11.267 1.632 1.00 0.00 H new ATOM 263 N PHE A 22 -3.293 11.170 1.441 1.00 0.00 N ATOM 264 CA PHE A 22 -2.239 11.859 2.178 1.00 0.00 C ATOM 265 C PHE A 22 -1.866 13.171 1.494 1.00 0.00 C ATOM 266 O PHE A 22 -2.354 13.479 0.406 1.00 0.00 O ATOM 267 CB PHE A 22 -1.004 10.964 2.300 1.00 0.00 C ATOM 268 CG PHE A 22 -1.294 9.622 2.910 1.00 0.00 C ATOM 269 CD1 PHE A 22 -2.048 8.683 2.224 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.812 9.300 4.168 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.315 7.447 2.782 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.077 8.066 4.731 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.830 7.139 4.038 1.00 0.00 C ATOM 0 H PHE A 22 -3.152 11.141 0.431 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.615 12.084 3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.571 10.818 1.310 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.254 11.474 2.904 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.431 8.920 1.242 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.223 10.021 4.715 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.902 6.723 2.237 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.695 7.827 5.713 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.039 6.175 4.477 1.00 0.00 H new ATOM 283 N THR A 23 -0.996 13.941 2.140 1.00 0.00 N ATOM 284 CA THR A 23 -0.557 15.220 1.596 1.00 0.00 C ATOM 285 C THR A 23 0.963 15.288 1.508 1.00 0.00 C ATOM 286 O THR A 23 1.536 16.362 1.324 1.00 0.00 O ATOM 287 CB THR A 23 -1.063 16.397 2.451 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.318 16.061 3.055 1.00 0.00 O ATOM 289 CG2 THR A 23 -1.222 17.652 1.605 1.00 0.00 C ATOM 0 H THR A 23 -0.582 13.701 3.041 1.00 0.00 H new ATOM 0 HA THR A 23 -0.980 15.299 0.595 1.00 0.00 H new ATOM 0 HB THR A 23 -0.326 16.594 3.230 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.632 16.814 3.598 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.580 18.470 2.231 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.260 17.922 1.171 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.940 17.464 0.807 1.00 0.00 H new ATOM 297 N ARG A 24 1.610 14.135 1.639 1.00 0.00 N ATOM 298 CA ARG A 24 3.065 14.064 1.574 1.00 0.00 C ATOM 299 C ARG A 24 3.516 12.803 0.842 1.00 0.00 C ATOM 300 O ARG A 24 3.060 11.700 1.144 1.00 0.00 O ATOM 301 CB ARG A 24 3.661 14.089 2.983 1.00 0.00 C ATOM 302 CG ARG A 24 3.923 15.491 3.509 1.00 0.00 C ATOM 303 CD ARG A 24 4.376 15.466 4.960 1.00 0.00 C ATOM 304 NE ARG A 24 3.272 15.184 5.874 1.00 0.00 N ATOM 305 CZ ARG A 24 2.340 16.073 6.196 1.00 0.00 C ATOM 306 NH1 ARG A 24 2.377 17.294 5.681 1.00 0.00 N ATOM 307 NH2 ARG A 24 1.366 15.741 7.035 1.00 0.00 N ATOM 0 H ARG A 24 1.150 13.237 1.791 1.00 0.00 H new ATOM 0 HA ARG A 24 3.422 14.932 1.020 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.983 13.575 3.664 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.596 13.530 2.983 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.685 15.974 2.897 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.016 16.089 3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.152 14.710 5.085 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.823 16.427 5.217 1.00 0.00 H new ATOM 0 HE ARG A 24 3.214 14.253 6.287 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.123 17.553 5.035 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.659 17.975 5.930 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.333 14.802 7.433 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.650 16.425 7.282 1.00 0.00 H new ATOM 321 N LYS A 25 4.413 12.975 -0.123 1.00 0.00 N ATOM 322 CA LYS A 25 4.927 11.853 -0.899 1.00 0.00 C ATOM 323 C LYS A 25 5.318 10.694 0.013 1.00 0.00 C ATOM 324 O LYS A 25 5.003 9.538 -0.266 1.00 0.00 O ATOM 325 CB LYS A 25 6.135 12.291 -1.730 1.00 0.00 C ATOM 326 CG LYS A 25 5.768 12.811 -3.109 1.00 0.00 C ATOM 327 CD LYS A 25 5.510 11.673 -4.083 1.00 0.00 C ATOM 328 CE LYS A 25 5.857 12.072 -5.510 1.00 0.00 C ATOM 329 NZ LYS A 25 4.870 13.035 -6.072 1.00 0.00 N ATOM 0 H LYS A 25 4.799 13.882 -0.386 1.00 0.00 H new ATOM 0 HA LYS A 25 4.136 11.515 -1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.675 13.069 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.816 11.447 -1.839 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.880 13.439 -3.038 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.573 13.440 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.100 10.804 -3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.462 11.378 -4.031 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.852 12.518 -5.531 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.893 11.181 -6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.692 12.807 -7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.980 12.971 -5.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.248 14.001 -6.000 1.00 0.00 H new ATOM 343 N SER A 26 6.006 11.013 1.106 1.00 0.00 N ATOM 344 CA SER A 26 6.442 9.998 2.058 1.00 0.00 C ATOM 345 C SER A 26 5.248 9.390 2.788 1.00 0.00 C ATOM 346 O SER A 26 5.113 8.170 2.872 1.00 0.00 O ATOM 347 CB SER A 26 7.418 10.602 3.068 1.00 0.00 C ATOM 348 OG SER A 26 6.882 11.775 3.657 1.00 0.00 O ATOM 0 H SER A 26 6.273 11.966 1.353 1.00 0.00 H new ATOM 0 HA SER A 26 6.948 9.208 1.503 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.641 9.871 3.845 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.360 10.838 2.572 1.00 0.00 H new ATOM 0 HG SER A 26 7.524 12.141 4.300 1.00 0.00 H new ATOM 354 N GLY A 27 4.383 10.251 3.315 1.00 0.00 N ATOM 355 CA GLY A 27 3.212 9.782 4.032 1.00 0.00 C ATOM 356 C GLY A 27 2.567 8.582 3.366 1.00 0.00 C ATOM 357 O GLY A 27 2.127 7.650 4.041 1.00 0.00 O ATOM 0 H GLY A 27 4.472 11.265 3.258 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.495 9.520 5.051 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.484 10.590 4.101 1.00 0.00 H new ATOM 361 N LEU A 28 2.509 8.604 2.039 1.00 0.00 N ATOM 362 CA LEU A 28 1.911 7.511 1.281 1.00 0.00 C ATOM 363 C LEU A 28 2.940 6.422 0.993 1.00 0.00 C ATOM 364 O LEU A 28 2.708 5.245 1.269 1.00 0.00 O ATOM 365 CB LEU A 28 1.325 8.034 -0.031 1.00 0.00 C ATOM 366 CG LEU A 28 0.954 6.975 -1.070 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.189 6.109 -0.564 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.583 7.632 -2.391 1.00 0.00 C ATOM 0 H LEU A 28 2.869 9.367 1.466 1.00 0.00 H new ATOM 0 HA LEU A 28 1.111 7.080 1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.433 8.616 0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.045 8.718 -0.480 1.00 0.00 H new ATOM 0 HG LEU A 28 1.821 6.336 -1.236 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.440 5.361 -1.316 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.113 5.610 0.357 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.061 6.734 -0.370 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.322 6.864 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.269 8.295 -2.241 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.430 8.209 -2.761 1.00 0.00 H new ATOM 380 N HIS A 29 4.079 6.824 0.438 1.00 0.00 N ATOM 381 CA HIS A 29 5.146 5.882 0.115 1.00 0.00 C ATOM 382 C HIS A 29 5.371 4.902 1.262 1.00 0.00 C ATOM 383 O HIS A 29 5.486 3.695 1.046 1.00 0.00 O ATOM 384 CB HIS A 29 6.442 6.633 -0.191 1.00 0.00 C ATOM 385 CG HIS A 29 6.592 7.006 -1.634 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.419 8.020 -2.068 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.016 6.491 -2.746 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.343 8.115 -3.383 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.499 7.198 -3.819 1.00 0.00 N ATOM 0 H HIS A 29 4.287 7.794 0.203 1.00 0.00 H new ATOM 0 HA HIS A 29 4.844 5.318 -0.768 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.480 7.538 0.415 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.289 6.015 0.106 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.308 5.676 -2.782 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.880 8.823 -3.997 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.247 7.040 -4.795 1.00 0.00 H new ATOM 397 N ILE A 30 5.434 5.428 2.480 1.00 0.00 N ATOM 398 CA ILE A 30 5.645 4.599 3.660 1.00 0.00 C ATOM 399 C ILE A 30 4.518 3.586 3.829 1.00 0.00 C ATOM 400 O ILE A 30 4.763 2.399 4.044 1.00 0.00 O ATOM 401 CB ILE A 30 5.748 5.453 4.938 1.00 0.00 C ATOM 402 CG1 ILE A 30 6.907 6.445 4.822 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.925 4.562 6.158 1.00 0.00 C ATOM 404 CD1 ILE A 30 6.781 7.633 5.750 1.00 0.00 C ATOM 0 H ILE A 30 5.342 6.425 2.676 1.00 0.00 H new ATOM 0 HA ILE A 30 6.586 4.070 3.509 1.00 0.00 H new ATOM 0 HB ILE A 30 4.823 6.017 5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.842 5.926 5.034 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.967 6.802 3.794 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.996 5.180 7.053 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.070 3.892 6.247 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.836 3.974 6.050 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.637 8.294 5.613 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.864 8.176 5.523 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.751 7.286 6.783 1.00 0.00 H new ATOM 416 N HIS A 31 3.281 4.063 3.728 1.00 0.00 N ATOM 417 CA HIS A 31 2.115 3.198 3.867 1.00 0.00 C ATOM 418 C HIS A 31 2.108 2.117 2.791 1.00 0.00 C ATOM 419 O HIS A 31 2.046 0.926 3.095 1.00 0.00 O ATOM 420 CB HIS A 31 0.829 4.022 3.786 1.00 0.00 C ATOM 421 CG HIS A 31 -0.401 3.194 3.577 1.00 0.00 C ATOM 422 ND1 HIS A 31 -0.987 2.451 4.579 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.158 2.996 2.472 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.050 1.830 4.100 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.176 2.145 2.823 1.00 0.00 N ATOM 0 H HIS A 31 3.061 5.043 3.551 1.00 0.00 H new ATOM 0 HA HIS A 31 2.167 2.715 4.843 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.718 4.598 4.705 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.917 4.739 2.970 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.652 2.390 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.992 3.427 1.496 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.705 1.176 4.657 1.00 0.00 H new ATOM 433 N GLN A 32 2.173 2.541 1.533 1.00 0.00 N ATOM 434 CA GLN A 32 2.173 1.608 0.412 1.00 0.00 C ATOM 435 C GLN A 32 3.038 0.389 0.718 1.00 0.00 C ATOM 436 O GLN A 32 2.800 -0.699 0.194 1.00 0.00 O ATOM 437 CB GLN A 32 2.678 2.301 -0.855 1.00 0.00 C ATOM 438 CG GLN A 32 1.666 3.254 -1.471 1.00 0.00 C ATOM 439 CD GLN A 32 1.810 3.364 -2.976 1.00 0.00 C ATOM 440 OE1 GLN A 32 2.556 4.204 -3.480 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.094 2.514 -3.704 1.00 0.00 N ATOM 0 H GLN A 32 2.226 3.524 1.264 1.00 0.00 H new ATOM 0 HA GLN A 32 1.148 1.273 0.251 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.588 2.853 -0.619 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.946 1.543 -1.591 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.659 2.914 -1.230 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.784 4.242 -1.025 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.488 1.834 -3.245 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.150 2.542 -4.722 1.00 0.00 H new ATOM 450 N GLN A 33 4.042 0.581 1.568 1.00 0.00 N ATOM 451 CA GLN A 33 4.942 -0.503 1.942 1.00 0.00 C ATOM 452 C GLN A 33 4.324 -1.373 3.032 1.00 0.00 C ATOM 453 O GLN A 33 5.001 -1.771 3.980 1.00 0.00 O ATOM 454 CB GLN A 33 6.281 0.060 2.421 1.00 0.00 C ATOM 455 CG GLN A 33 7.108 0.689 1.311 1.00 0.00 C ATOM 456 CD GLN A 33 7.918 -0.331 0.536 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.738 -1.052 1.105 1.00 0.00 O ATOM 458 NE2 GLN A 33 7.691 -0.398 -0.771 1.00 0.00 N ATOM 0 H GLN A 33 4.252 1.476 2.010 1.00 0.00 H new ATOM 0 HA GLN A 33 5.110 -1.122 1.061 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.096 0.807 3.193 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.858 -0.741 2.884 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.446 1.218 0.625 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.781 1.431 1.741 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.002 0.219 -1.201 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.206 -1.066 -1.344 1.00 0.00 H new ATOM 467 N SER A 34 3.035 -1.663 2.891 1.00 0.00 N ATOM 468 CA SER A 34 2.324 -2.482 3.866 1.00 0.00 C ATOM 469 C SER A 34 1.565 -3.611 3.176 1.00 0.00 C ATOM 470 O SER A 34 1.565 -4.751 3.643 1.00 0.00 O ATOM 471 CB SER A 34 1.354 -1.620 4.677 1.00 0.00 C ATOM 472 OG SER A 34 2.035 -0.903 5.692 1.00 0.00 O ATOM 0 H SER A 34 2.461 -1.343 2.111 1.00 0.00 H new ATOM 0 HA SER A 34 3.059 -2.921 4.541 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.842 -0.922 4.015 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.588 -2.253 5.126 1.00 0.00 H new ATOM 0 HG SER A 34 1.393 -0.359 6.195 1.00 0.00 H new ATOM 478 N HIS A 35 0.916 -3.286 2.062 1.00 0.00 N ATOM 479 CA HIS A 35 0.152 -4.272 1.307 1.00 0.00 C ATOM 480 C HIS A 35 1.078 -5.162 0.482 1.00 0.00 C ATOM 481 O HIS A 35 0.856 -6.367 0.363 1.00 0.00 O ATOM 482 CB HIS A 35 -0.854 -3.576 0.391 1.00 0.00 C ATOM 483 CG HIS A 35 -1.635 -2.495 1.071 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.423 -2.719 2.181 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.745 -1.174 0.795 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.985 -1.584 2.556 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.589 -0.631 1.732 1.00 0.00 N ATOM 0 H HIS A 35 0.904 -2.348 1.663 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.387 -4.899 2.017 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.323 -3.149 -0.460 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.546 -4.319 -0.005 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.259 -0.646 -0.012 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.654 -1.457 3.394 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.865 0.350 1.783 1.00 0.00 H new