USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 162:sc= 0.709 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.196 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.184 X(o=0.33,f=0.28) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.368 X(o=-0.37,f=-0.37) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -81:sc= 0.0434 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.226 K(o=-0.23,f=-4.2!) USER MOD Single : A 32 GLN : amide:sc= -0.429 K(o=-0.43,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.168 13.786 -5.472 1.00 0.00 N ATOM 126 CA PRO A 12 -0.675 13.464 -4.130 1.00 0.00 C ATOM 127 C PRO A 12 -0.729 11.968 -3.836 1.00 0.00 C ATOM 128 O PRO A 12 0.252 11.380 -3.381 1.00 0.00 O ATOM 129 CB PRO A 12 -1.631 14.225 -3.208 1.00 0.00 C ATOM 130 CG PRO A 12 -2.885 14.370 -4.000 1.00 0.00 C ATOM 131 CD PRO A 12 -2.456 14.500 -5.435 1.00 0.00 C ATOM 0 HA PRO A 12 0.372 13.741 -4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.808 13.677 -2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.223 15.197 -2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.535 13.505 -3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.449 15.246 -3.680 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.183 14.053 -6.114 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.345 15.544 -5.728 1.00 0.00 H new ATOM 139 N TYR A 13 -1.880 11.360 -4.100 1.00 0.00 N ATOM 140 CA TYR A 13 -2.062 9.933 -3.862 1.00 0.00 C ATOM 141 C TYR A 13 -1.451 9.110 -4.992 1.00 0.00 C ATOM 142 O TYR A 13 -1.350 9.572 -6.127 1.00 0.00 O ATOM 143 CB TYR A 13 -3.549 9.603 -3.722 1.00 0.00 C ATOM 144 CG TYR A 13 -4.265 10.459 -2.702 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.129 10.214 -1.341 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.078 11.514 -3.099 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.782 10.993 -0.406 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.734 12.299 -2.171 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.584 12.034 -0.825 1.00 0.00 C ATOM 150 OH TYR A 13 -6.235 12.813 0.103 1.00 0.00 O ATOM 0 H TYR A 13 -2.701 11.833 -4.479 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.551 9.678 -2.934 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.033 9.726 -4.691 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.655 8.555 -3.443 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.502 9.400 -1.009 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.199 11.724 -4.152 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.665 10.788 0.648 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.361 13.116 -2.497 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.757 13.503 -0.357 1.00 0.00 H new ATOM 160 N GLY A 14 -1.046 7.885 -4.671 1.00 0.00 N ATOM 161 CA GLY A 14 -0.451 7.015 -5.669 1.00 0.00 C ATOM 162 C GLY A 14 -0.471 5.557 -5.254 1.00 0.00 C ATOM 163 O GLY A 14 -0.418 5.242 -4.064 1.00 0.00 O ATOM 0 H GLY A 14 -1.119 7.480 -3.738 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.987 7.129 -6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.579 7.324 -5.849 1.00 0.00 H new ATOM 167 N CYS A 15 -0.549 4.665 -6.235 1.00 0.00 N ATOM 168 CA CYS A 15 -0.579 3.232 -5.966 1.00 0.00 C ATOM 169 C CYS A 15 0.836 2.669 -5.863 1.00 0.00 C ATOM 170 O CYS A 15 1.745 3.113 -6.565 1.00 0.00 O ATOM 171 CB CYS A 15 -1.351 2.502 -7.066 1.00 0.00 C ATOM 172 SG CYS A 15 -1.640 0.736 -6.725 1.00 0.00 S ATOM 0 H CYS A 15 -0.593 4.909 -7.224 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.084 3.076 -5.013 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.312 2.995 -7.209 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.802 2.595 -8.003 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.596 0.297 -7.488 1.00 0.00 H new ATOM 177 N SER A 16 1.014 1.689 -4.983 1.00 0.00 N ATOM 178 CA SER A 16 2.318 1.067 -4.785 1.00 0.00 C ATOM 179 C SER A 16 2.477 -0.157 -5.681 1.00 0.00 C ATOM 180 O SER A 16 3.504 -0.329 -6.338 1.00 0.00 O ATOM 181 CB SER A 16 2.499 0.668 -3.319 1.00 0.00 C ATOM 182 OG SER A 16 3.870 0.650 -2.961 1.00 0.00 O ATOM 0 H SER A 16 0.272 1.309 -4.396 1.00 0.00 H new ATOM 0 HA SER A 16 3.085 1.794 -5.053 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.962 1.368 -2.679 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.063 -0.317 -3.150 1.00 0.00 H new ATOM 0 HG SER A 16 3.959 0.394 -2.019 1.00 0.00 H new ATOM 188 N GLN A 17 1.454 -1.006 -5.700 1.00 0.00 N ATOM 189 CA GLN A 17 1.481 -2.215 -6.514 1.00 0.00 C ATOM 190 C GLN A 17 1.765 -1.882 -7.975 1.00 0.00 C ATOM 191 O GLN A 17 2.545 -2.567 -8.638 1.00 0.00 O ATOM 192 CB GLN A 17 0.151 -2.962 -6.398 1.00 0.00 C ATOM 193 CG GLN A 17 -0.070 -3.604 -5.038 1.00 0.00 C ATOM 194 CD GLN A 17 1.157 -4.337 -4.533 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.879 -3.840 -3.668 1.00 0.00 O ATOM 196 NE2 GLN A 17 1.400 -5.527 -5.071 1.00 0.00 N ATOM 0 H GLN A 17 0.597 -0.879 -5.161 1.00 0.00 H new ATOM 0 HA GLN A 17 2.283 -2.854 -6.144 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.665 -2.268 -6.600 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.109 -3.734 -7.166 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.351 -2.835 -4.319 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.905 -4.302 -5.101 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.775 -5.901 -5.785 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.211 -6.067 -4.770 1.00 0.00 H new ATOM 205 N CYS A 18 1.128 -0.827 -8.471 1.00 0.00 N ATOM 206 CA CYS A 18 1.311 -0.403 -9.854 1.00 0.00 C ATOM 207 C CYS A 18 1.703 1.070 -9.923 1.00 0.00 C ATOM 208 O CYS A 18 1.914 1.716 -8.897 1.00 0.00 O ATOM 209 CB CYS A 18 0.030 -0.640 -10.656 1.00 0.00 C ATOM 210 SG CYS A 18 -1.262 0.615 -10.380 1.00 0.00 S ATOM 0 H CYS A 18 0.480 -0.249 -7.935 1.00 0.00 H new ATOM 0 HA CYS A 18 2.117 -0.996 -10.287 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.278 -0.664 -11.717 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.370 -1.621 -10.400 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.480 0.740 -9.105 1.00 0.00 H new ATOM 215 N ALA A 19 1.799 1.594 -11.141 1.00 0.00 N ATOM 216 CA ALA A 19 2.163 2.991 -11.345 1.00 0.00 C ATOM 217 C ALA A 19 0.947 3.824 -11.735 1.00 0.00 C ATOM 218 O ALA A 19 0.753 4.148 -12.907 1.00 0.00 O ATOM 219 CB ALA A 19 3.246 3.104 -12.407 1.00 0.00 C ATOM 0 H ALA A 19 1.630 1.072 -12.001 1.00 0.00 H new ATOM 0 HA ALA A 19 2.550 3.381 -10.404 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.508 4.152 -12.549 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.128 2.549 -12.087 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.879 2.691 -13.347 1.00 0.00 H new ATOM 225 N LYS A 20 0.128 4.167 -10.747 1.00 0.00 N ATOM 226 CA LYS A 20 -1.070 4.963 -10.986 1.00 0.00 C ATOM 227 C LYS A 20 -1.274 5.987 -9.874 1.00 0.00 C ATOM 228 O LYS A 20 -0.778 5.817 -8.760 1.00 0.00 O ATOM 229 CB LYS A 20 -2.298 4.055 -11.089 1.00 0.00 C ATOM 230 CG LYS A 20 -2.347 3.240 -12.369 1.00 0.00 C ATOM 231 CD LYS A 20 -3.729 2.657 -12.607 1.00 0.00 C ATOM 232 CE LYS A 20 -3.777 1.840 -13.889 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.365 0.427 -13.662 1.00 0.00 N ATOM 0 H LYS A 20 0.272 3.906 -9.772 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.940 5.496 -11.928 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.310 3.377 -10.236 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.198 4.666 -11.023 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.067 3.870 -13.213 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.615 2.434 -12.316 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.010 2.027 -11.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.461 3.463 -12.661 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.788 1.863 -14.296 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.123 2.294 -14.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.411 -0.097 -14.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.391 0.404 -13.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.004 -0.014 -12.971 1.00 0.00 H new ATOM 247 N THR A 21 -2.007 7.052 -10.184 1.00 0.00 N ATOM 248 CA THR A 21 -2.277 8.103 -9.211 1.00 0.00 C ATOM 249 C THR A 21 -3.720 8.585 -9.308 1.00 0.00 C ATOM 250 O THR A 21 -4.345 8.497 -10.365 1.00 0.00 O ATOM 251 CB THR A 21 -1.332 9.305 -9.406 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.279 9.666 -10.791 1.00 0.00 O ATOM 253 CG2 THR A 21 0.068 8.979 -8.908 1.00 0.00 C ATOM 0 H THR A 21 -2.424 7.209 -11.101 1.00 0.00 H new ATOM 0 HA THR A 21 -2.107 7.672 -8.225 1.00 0.00 H new ATOM 0 HB THR A 21 -1.721 10.143 -8.827 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.678 10.431 -10.907 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.717 9.842 -9.056 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.029 8.732 -7.847 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.463 8.129 -9.464 1.00 0.00 H new ATOM 261 N PHE A 22 -4.244 9.096 -8.198 1.00 0.00 N ATOM 262 CA PHE A 22 -5.614 9.592 -8.158 1.00 0.00 C ATOM 263 C PHE A 22 -5.665 11.006 -7.587 1.00 0.00 C ATOM 264 O PHE A 22 -4.666 11.519 -7.082 1.00 0.00 O ATOM 265 CB PHE A 22 -6.492 8.659 -7.320 1.00 0.00 C ATOM 266 CG PHE A 22 -6.509 7.243 -7.819 1.00 0.00 C ATOM 267 CD1 PHE A 22 -7.436 6.839 -8.767 1.00 0.00 C ATOM 268 CD2 PHE A 22 -5.598 6.315 -7.341 1.00 0.00 C ATOM 269 CE1 PHE A 22 -7.453 5.536 -9.228 1.00 0.00 C ATOM 270 CE2 PHE A 22 -5.610 5.011 -7.799 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.540 4.621 -8.743 1.00 0.00 C ATOM 0 H PHE A 22 -3.740 9.177 -7.315 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.994 9.618 -9.179 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.138 8.668 -6.289 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.512 9.044 -7.310 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.153 7.550 -9.150 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.870 6.614 -6.602 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.180 5.234 -9.967 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.893 4.298 -7.419 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.553 3.602 -9.101 1.00 0.00 H new ATOM 281 N SER A 23 -6.835 11.630 -7.671 1.00 0.00 N ATOM 282 CA SER A 23 -7.016 12.986 -7.167 1.00 0.00 C ATOM 283 C SER A 23 -7.509 12.968 -5.723 1.00 0.00 C ATOM 284 O SER A 23 -7.434 13.974 -5.016 1.00 0.00 O ATOM 285 CB SER A 23 -8.006 13.753 -8.046 1.00 0.00 C ATOM 286 OG SER A 23 -9.009 12.891 -8.555 1.00 0.00 O ATOM 0 H SER A 23 -7.672 11.218 -8.083 1.00 0.00 H new ATOM 0 HA SER A 23 -6.050 13.489 -7.197 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.468 14.552 -7.467 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.474 14.225 -8.872 1.00 0.00 H new ATOM 0 HG SER A 23 -8.663 12.411 -9.336 1.00 0.00 H new ATOM 292 N LEU A 24 -8.015 11.818 -5.292 1.00 0.00 N ATOM 293 CA LEU A 24 -8.521 11.666 -3.933 1.00 0.00 C ATOM 294 C LEU A 24 -8.006 10.378 -3.300 1.00 0.00 C ATOM 295 O LEU A 24 -7.379 9.553 -3.966 1.00 0.00 O ATOM 296 CB LEU A 24 -10.051 11.671 -3.934 1.00 0.00 C ATOM 297 CG LEU A 24 -10.718 12.866 -4.616 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.067 12.467 -5.193 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.875 14.020 -3.636 1.00 0.00 C ATOM 0 H LEU A 24 -8.086 10.977 -5.865 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.161 12.508 -3.342 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.397 10.760 -4.422 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.395 11.629 -2.901 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.079 13.196 -5.435 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.527 13.330 -5.674 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.928 11.673 -5.927 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.715 12.111 -4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.351 14.862 -4.138 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.492 13.702 -2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.894 14.323 -3.271 1.00 0.00 H new ATOM 311 N LYS A 25 -8.276 10.209 -2.010 1.00 0.00 N ATOM 312 CA LYS A 25 -7.843 9.019 -1.286 1.00 0.00 C ATOM 313 C LYS A 25 -8.793 7.853 -1.539 1.00 0.00 C ATOM 314 O LYS A 25 -8.362 6.710 -1.686 1.00 0.00 O ATOM 315 CB LYS A 25 -7.764 9.310 0.214 1.00 0.00 C ATOM 316 CG LYS A 25 -7.545 8.070 1.064 1.00 0.00 C ATOM 317 CD LYS A 25 -6.066 7.781 1.257 1.00 0.00 C ATOM 318 CE LYS A 25 -5.821 6.934 2.496 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.369 6.809 2.804 1.00 0.00 N ATOM 0 H LYS A 25 -8.793 10.882 -1.444 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.853 8.744 -1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.952 10.013 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.686 9.798 0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.020 8.205 2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.025 7.214 0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.678 7.265 0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.519 8.720 1.343 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.336 7.379 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.248 5.942 2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.244 6.225 3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.881 6.362 2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.967 7.754 2.970 1.00 0.00 H new ATOM 333 N SER A 26 -10.088 8.151 -1.591 1.00 0.00 N ATOM 334 CA SER A 26 -11.099 7.126 -1.824 1.00 0.00 C ATOM 335 C SER A 26 -10.830 6.385 -3.130 1.00 0.00 C ATOM 336 O SER A 26 -10.891 5.157 -3.182 1.00 0.00 O ATOM 337 CB SER A 26 -12.493 7.755 -1.859 1.00 0.00 C ATOM 338 OG SER A 26 -13.478 6.837 -1.415 1.00 0.00 O ATOM 0 H SER A 26 -10.461 9.093 -1.475 1.00 0.00 H new ATOM 0 HA SER A 26 -11.051 6.410 -1.004 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.510 8.644 -1.229 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.724 8.079 -2.874 1.00 0.00 H new ATOM 0 HG SER A 26 -14.360 7.263 -1.445 1.00 0.00 H new ATOM 344 N GLN A 27 -10.532 7.141 -4.182 1.00 0.00 N ATOM 345 CA GLN A 27 -10.255 6.556 -5.488 1.00 0.00 C ATOM 346 C GLN A 27 -9.201 5.459 -5.381 1.00 0.00 C ATOM 347 O GLN A 27 -9.407 4.337 -5.845 1.00 0.00 O ATOM 348 CB GLN A 27 -9.786 7.636 -6.465 1.00 0.00 C ATOM 349 CG GLN A 27 -10.826 8.715 -6.724 1.00 0.00 C ATOM 350 CD GLN A 27 -10.633 9.402 -8.061 1.00 0.00 C ATOM 351 OE1 GLN A 27 -9.517 9.481 -8.577 1.00 0.00 O ATOM 352 NE2 GLN A 27 -11.722 9.906 -8.631 1.00 0.00 N ATOM 0 H GLN A 27 -10.476 8.159 -4.155 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.178 6.113 -5.862 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.882 8.101 -6.073 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.518 7.167 -7.412 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.821 8.271 -6.688 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.779 9.458 -5.928 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.627 9.818 -8.169 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.653 10.381 -9.531 1.00 0.00 H new ATOM 361 N LEU A 28 -8.070 5.790 -4.766 1.00 0.00 N ATOM 362 CA LEU A 28 -6.982 4.833 -4.598 1.00 0.00 C ATOM 363 C LEU A 28 -7.460 3.593 -3.850 1.00 0.00 C ATOM 364 O LEU A 28 -7.306 2.469 -4.329 1.00 0.00 O ATOM 365 CB LEU A 28 -5.819 5.481 -3.845 1.00 0.00 C ATOM 366 CG LEU A 28 -4.632 4.569 -3.531 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.709 4.460 -4.734 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.872 5.083 -2.317 1.00 0.00 C ATOM 0 H LEU A 28 -7.883 6.714 -4.376 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.641 4.529 -5.588 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.458 6.325 -4.432 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.200 5.885 -2.907 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.013 3.574 -3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.871 3.807 -4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.259 4.045 -5.578 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.334 5.449 -4.996 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.031 4.422 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.502 6.088 -2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.538 5.107 -1.454 1.00 0.00 H new ATOM 380 N ILE A 29 -8.040 3.804 -2.673 1.00 0.00 N ATOM 381 CA ILE A 29 -8.543 2.704 -1.861 1.00 0.00 C ATOM 382 C ILE A 29 -9.371 1.736 -2.699 1.00 0.00 C ATOM 383 O ILE A 29 -9.182 0.521 -2.631 1.00 0.00 O ATOM 384 CB ILE A 29 -9.401 3.215 -0.689 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.568 4.113 0.228 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.983 2.046 0.091 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.402 5.018 1.108 1.00 0.00 C ATOM 0 H ILE A 29 -8.173 4.727 -2.261 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.673 2.183 -1.462 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.225 3.804 -1.091 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.936 3.488 0.859 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.903 4.725 -0.382 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.587 2.424 0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.607 1.443 -0.569 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.173 1.432 0.485 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.746 5.626 1.731 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.015 5.669 0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.048 4.413 1.744 1.00 0.00 H new ATOM 399 N VAL A 30 -10.289 2.282 -3.490 1.00 0.00 N ATOM 400 CA VAL A 30 -11.145 1.468 -4.344 1.00 0.00 C ATOM 401 C VAL A 30 -10.321 0.673 -5.351 1.00 0.00 C ATOM 402 O VAL A 30 -10.496 -0.537 -5.495 1.00 0.00 O ATOM 403 CB VAL A 30 -12.167 2.334 -5.103 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.962 1.485 -6.085 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.094 3.043 -4.127 1.00 0.00 C ATOM 0 H VAL A 30 -10.459 3.286 -3.557 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.679 0.778 -3.691 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.625 3.091 -5.670 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.679 2.114 -6.612 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.282 1.028 -6.804 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.495 0.704 -5.543 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.810 3.651 -4.681 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.630 2.304 -3.532 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.508 3.684 -3.468 1.00 0.00 H new ATOM 415 N HIS A 31 -9.421 1.362 -6.045 1.00 0.00 N ATOM 416 CA HIS A 31 -8.567 0.720 -7.038 1.00 0.00 C ATOM 417 C HIS A 31 -7.765 -0.417 -6.413 1.00 0.00 C ATOM 418 O HIS A 31 -7.791 -1.547 -6.899 1.00 0.00 O ATOM 419 CB HIS A 31 -7.620 1.744 -7.665 1.00 0.00 C ATOM 420 CG HIS A 31 -6.447 1.126 -8.364 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.483 0.727 -9.683 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.201 0.841 -7.919 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.309 0.221 -10.019 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.514 0.279 -8.966 1.00 0.00 N ATOM 0 H HIS A 31 -9.264 2.364 -5.938 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.207 0.303 -7.816 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.177 2.354 -8.377 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.257 2.415 -6.887 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.289 0.809 -10.303 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.819 1.022 -6.925 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.045 -0.173 -10.989 1.00 0.00 H new ATOM 432 N GLN A 32 -7.054 -0.109 -5.333 1.00 0.00 N ATOM 433 CA GLN A 32 -6.243 -1.105 -4.643 1.00 0.00 C ATOM 434 C GLN A 32 -6.903 -2.479 -4.701 1.00 0.00 C ATOM 435 O GLN A 32 -6.238 -3.488 -4.935 1.00 0.00 O ATOM 436 CB GLN A 32 -6.023 -0.693 -3.186 1.00 0.00 C ATOM 437 CG GLN A 32 -5.043 0.457 -3.020 1.00 0.00 C ATOM 438 CD GLN A 32 -4.986 0.975 -1.597 1.00 0.00 C ATOM 439 OE1 GLN A 32 -5.911 0.766 -0.810 1.00 0.00 O ATOM 440 NE2 GLN A 32 -3.897 1.654 -1.256 1.00 0.00 N ATOM 0 H GLN A 32 -7.023 0.822 -4.917 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.278 -1.164 -5.147 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.980 -0.409 -2.749 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.659 -1.554 -2.625 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.049 0.129 -3.323 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.327 1.271 -3.688 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.155 1.804 -1.939 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.803 2.026 -0.311 1.00 0.00 H new ATOM 449 N ARG A 33 -8.214 -2.509 -4.486 1.00 0.00 N ATOM 450 CA ARG A 33 -8.964 -3.760 -4.513 1.00 0.00 C ATOM 451 C ARG A 33 -8.586 -4.594 -5.733 1.00 0.00 C ATOM 452 O ARG A 33 -8.293 -5.784 -5.618 1.00 0.00 O ATOM 453 CB ARG A 33 -10.467 -3.478 -4.521 1.00 0.00 C ATOM 454 CG ARG A 33 -10.915 -2.531 -3.419 1.00 0.00 C ATOM 455 CD ARG A 33 -12.422 -2.325 -3.440 1.00 0.00 C ATOM 456 NE ARG A 33 -12.876 -1.731 -4.694 1.00 0.00 N ATOM 457 CZ ARG A 33 -13.194 -2.442 -5.771 1.00 0.00 C ATOM 458 NH1 ARG A 33 -13.108 -3.764 -5.746 1.00 0.00 N ATOM 459 NH2 ARG A 33 -13.599 -1.828 -6.876 1.00 0.00 N ATOM 0 H ARG A 33 -8.779 -1.682 -4.291 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.712 -4.325 -3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.744 -3.055 -5.487 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.005 -4.420 -4.420 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.615 -2.930 -2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.414 -1.570 -3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.921 -3.283 -3.291 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.712 -1.682 -2.609 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.953 -0.715 -4.746 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.797 -4.239 -4.899 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.353 -4.307 -6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.666 -0.810 -6.899 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.843 -2.374 -7.702 1.00 0.00 H new