USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 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 Set 1.1: A 25 THR OG1 : rot -172:sc= 0.736 USER MOD Set 1.2: A 27 CYS SG : rot 74:sc= 0.12 USER MOD Set 2.1: A 12 SER OG : rot 170:sc= 0.747 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.397 X(o=0.35,f=0.76) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 106:sc= 1.31 USER MOD Single : A 23 SER OG : rot 74:sc= 1.3 USER MOD Single : A 26 LYS NZ :NH3+ -118:sc= 0.0437 (180deg=-0.0178) USER MOD Single : A 48 ASN : amide:sc= -1.69! K(o=-1.7!,f=0.28) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 167:sc= 0.998 (180deg=0.88) USER MOD Single : A 57 THR OG1 : rot -127:sc= 0.277 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.637 -1.482 -1.191 1.00 0.00 N ATOM 110 CA SER A 12 16.561 -2.072 0.137 1.00 0.00 C ATOM 111 C SER A 12 15.284 -2.918 0.194 1.00 0.00 C ATOM 112 O SER A 12 14.501 -2.880 -0.755 1.00 0.00 O ATOM 113 CB SER A 12 16.551 -0.958 1.184 1.00 0.00 C ATOM 114 OG SER A 12 15.231 -0.564 1.502 1.00 0.00 O ATOM 0 HA SER A 12 17.421 -2.708 0.345 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.058 -1.299 2.086 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.109 -0.100 0.810 1.00 0.00 H new ATOM 0 HG SER A 12 15.246 0.029 2.282 1.00 0.00 H new ATOM 120 N PRO A 13 15.037 -3.680 1.263 1.00 0.00 N ATOM 121 CA PRO A 13 13.877 -4.554 1.338 1.00 0.00 C ATOM 122 C PRO A 13 12.608 -3.723 1.431 1.00 0.00 C ATOM 123 O PRO A 13 11.549 -4.131 0.959 1.00 0.00 O ATOM 124 CB PRO A 13 14.055 -5.321 2.644 1.00 0.00 C ATOM 125 CG PRO A 13 14.840 -4.328 3.506 1.00 0.00 C ATOM 126 CD PRO A 13 15.813 -3.749 2.485 1.00 0.00 C ATOM 0 HA PRO A 13 13.797 -5.203 0.466 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.098 -5.582 3.095 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.602 -6.252 2.497 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.197 -3.563 3.940 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.355 -4.818 4.332 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.170 -2.765 2.787 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.691 -4.384 2.365 1.00 0.00 H new ATOM 134 N GLU A 14 12.731 -2.549 2.049 1.00 0.00 N ATOM 135 CA GLU A 14 11.625 -1.630 2.196 1.00 0.00 C ATOM 136 C GLU A 14 11.422 -0.897 0.879 1.00 0.00 C ATOM 137 O GLU A 14 10.293 -0.613 0.497 1.00 0.00 O ATOM 138 CB GLU A 14 11.941 -0.656 3.332 1.00 0.00 C ATOM 139 CG GLU A 14 11.963 -1.356 4.689 1.00 0.00 C ATOM 140 CD GLU A 14 12.289 -0.367 5.807 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.383 0.415 6.172 1.00 0.00 O ATOM 142 OE2 GLU A 14 13.444 -0.403 6.289 1.00 0.00 O ATOM 0 H GLU A 14 13.604 -2.217 2.459 1.00 0.00 H new ATOM 0 HA GLU A 14 10.705 -2.160 2.443 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.907 -0.186 3.150 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.197 0.140 3.346 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.995 -1.820 4.879 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.703 -2.156 4.678 1.00 0.00 H new ATOM 149 N GLN A 15 12.516 -0.588 0.177 1.00 0.00 N ATOM 150 CA GLN A 15 12.462 0.150 -1.075 1.00 0.00 C ATOM 151 C GLN A 15 11.799 -0.672 -2.165 1.00 0.00 C ATOM 152 O GLN A 15 11.162 -0.128 -3.064 1.00 0.00 O ATOM 153 CB GLN A 15 13.884 0.507 -1.508 1.00 0.00 C ATOM 154 CG GLN A 15 14.020 2.021 -1.580 1.00 0.00 C ATOM 155 CD GLN A 15 13.583 2.635 -0.258 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.879 3.641 -0.224 1.00 0.00 O ATOM 157 NE2 GLN A 15 14.002 2.018 0.843 1.00 0.00 N ATOM 0 H GLN A 15 13.460 -0.845 0.466 1.00 0.00 H new ATOM 0 HA GLN A 15 11.874 1.054 -0.919 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.606 0.098 -0.801 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.103 0.064 -2.479 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.053 2.294 -1.796 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.410 2.413 -2.394 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.586 1.185 0.770 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.740 2.378 1.761 1.00 0.00 H new ATOM 166 N GLU A 16 11.954 -1.991 -2.084 1.00 0.00 N ATOM 167 CA GLU A 16 11.427 -2.851 -3.131 1.00 0.00 C ATOM 168 C GLU A 16 9.903 -2.837 -3.135 1.00 0.00 C ATOM 169 O GLU A 16 9.285 -3.013 -4.183 1.00 0.00 O ATOM 170 CB GLU A 16 11.936 -4.277 -2.938 1.00 0.00 C ATOM 171 CG GLU A 16 13.379 -4.409 -3.413 1.00 0.00 C ATOM 172 CD GLU A 16 13.481 -4.318 -4.934 1.00 0.00 C ATOM 173 OE1 GLU A 16 12.926 -5.215 -5.606 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.110 -3.350 -5.419 1.00 0.00 O ATOM 0 H GLU A 16 12.429 -2.475 -1.322 1.00 0.00 H new ATOM 0 HA GLU A 16 11.773 -2.471 -4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.869 -4.552 -1.885 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.302 -4.971 -3.490 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.985 -3.625 -2.960 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.788 -5.362 -3.077 1.00 0.00 H new ATOM 181 N ALA A 17 9.292 -2.625 -1.967 1.00 0.00 N ATOM 182 CA ALA A 17 7.846 -2.492 -1.878 1.00 0.00 C ATOM 183 C ALA A 17 7.407 -1.029 -1.816 1.00 0.00 C ATOM 184 O ALA A 17 6.275 -0.719 -2.186 1.00 0.00 O ATOM 185 CB ALA A 17 7.328 -3.279 -0.676 1.00 0.00 C ATOM 0 H ALA A 17 9.779 -2.543 -1.075 1.00 0.00 H new ATOM 0 HA ALA A 17 7.410 -2.907 -2.787 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.245 -3.176 -0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.587 -4.332 -0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.782 -2.891 0.236 1.00 0.00 H new ATOM 191 N ILE A 18 8.267 -0.115 -1.360 1.00 0.00 N ATOM 192 CA ILE A 18 7.903 1.297 -1.284 1.00 0.00 C ATOM 193 C ILE A 18 7.889 1.915 -2.679 1.00 0.00 C ATOM 194 O ILE A 18 7.060 2.778 -2.955 1.00 0.00 O ATOM 195 CB ILE A 18 8.866 2.029 -0.340 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.512 1.671 1.109 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.784 3.549 -0.523 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.612 2.090 2.089 1.00 0.00 C ATOM 0 H ILE A 18 9.212 -0.327 -1.041 1.00 0.00 H new ATOM 0 HA ILE A 18 6.897 1.396 -0.877 1.00 0.00 H new ATOM 0 HB ILE A 18 9.883 1.716 -0.574 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.576 2.158 1.384 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.347 0.596 1.187 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.479 4.036 0.161 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.045 3.806 -1.550 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.770 3.887 -0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.319 1.817 3.103 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.542 1.583 1.831 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.759 3.169 2.032 1.00 0.00 H new ATOM 210 N GLU A 19 8.789 1.494 -3.574 1.00 0.00 N ATOM 211 CA GLU A 19 8.851 2.089 -4.900 1.00 0.00 C ATOM 212 C GLU A 19 7.680 1.638 -5.770 1.00 0.00 C ATOM 213 O GLU A 19 7.282 2.370 -6.673 1.00 0.00 O ATOM 214 CB GLU A 19 10.185 1.737 -5.564 1.00 0.00 C ATOM 215 CG GLU A 19 11.336 2.485 -4.894 1.00 0.00 C ATOM 216 CD GLU A 19 12.672 2.074 -5.499 1.00 0.00 C ATOM 217 OE1 GLU A 19 13.082 2.703 -6.502 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.289 1.131 -4.959 1.00 0.00 O ATOM 0 H GLU A 19 9.471 0.755 -3.403 1.00 0.00 H new ATOM 0 HA GLU A 19 8.779 3.171 -4.794 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.357 0.663 -5.499 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.148 1.991 -6.623 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.194 3.559 -5.010 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.337 2.277 -3.824 1.00 0.00 H new ATOM 225 N SER A 20 7.121 0.451 -5.515 1.00 0.00 N ATOM 226 CA SER A 20 6.012 -0.074 -6.294 1.00 0.00 C ATOM 227 C SER A 20 4.665 0.218 -5.628 1.00 0.00 C ATOM 228 O SER A 20 3.636 0.184 -6.301 1.00 0.00 O ATOM 229 CB SER A 20 6.227 -1.573 -6.466 1.00 0.00 C ATOM 230 OG SER A 20 7.321 -1.810 -7.328 1.00 0.00 O ATOM 0 H SER A 20 7.429 -0.166 -4.763 1.00 0.00 H new ATOM 0 HA SER A 20 5.985 0.416 -7.267 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.411 -2.036 -5.496 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.327 -2.033 -6.873 1.00 0.00 H new ATOM 0 HG SER A 20 7.453 -2.776 -7.431 1.00 0.00 H new ATOM 236 N PHE A 21 4.655 0.503 -4.324 1.00 0.00 N ATOM 237 CA PHE A 21 3.434 0.898 -3.636 1.00 0.00 C ATOM 238 C PHE A 21 3.094 2.328 -4.030 1.00 0.00 C ATOM 239 O PHE A 21 1.947 2.646 -4.346 1.00 0.00 O ATOM 240 CB PHE A 21 3.664 0.787 -2.130 1.00 0.00 C ATOM 241 CG PHE A 21 2.476 1.159 -1.271 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.117 2.505 -1.100 1.00 0.00 C ATOM 243 CD2 PHE A 21 1.732 0.156 -0.630 1.00 0.00 C ATOM 244 CE1 PHE A 21 1.029 2.848 -0.289 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.639 0.503 0.176 1.00 0.00 C ATOM 246 CZ PHE A 21 0.289 1.845 0.350 1.00 0.00 C ATOM 0 H PHE A 21 5.481 0.466 -3.727 1.00 0.00 H new ATOM 0 HA PHE A 21 2.602 0.251 -3.913 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.955 -0.237 -1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.504 1.426 -1.858 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.683 3.280 -1.596 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.001 -0.882 -0.758 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.760 3.886 -0.156 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.065 -0.270 0.665 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.551 2.108 0.976 1.00 0.00 H new ATOM 256 N THR A 22 4.113 3.188 -4.006 1.00 0.00 N ATOM 257 CA THR A 22 3.985 4.585 -4.412 1.00 0.00 C ATOM 258 C THR A 22 3.764 4.697 -5.920 1.00 0.00 C ATOM 259 O THR A 22 3.378 5.753 -6.419 1.00 0.00 O ATOM 260 CB THR A 22 5.250 5.363 -4.040 1.00 0.00 C ATOM 261 OG1 THR A 22 5.711 4.987 -2.760 1.00 0.00 O ATOM 262 CG2 THR A 22 4.970 6.862 -3.995 1.00 0.00 C ATOM 0 H THR A 22 5.053 2.933 -3.703 1.00 0.00 H new ATOM 0 HA THR A 22 3.124 5.005 -3.891 1.00 0.00 H new ATOM 0 HB THR A 22 5.998 5.135 -4.799 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.510 4.427 -2.852 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.883 7.395 -3.729 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.626 7.197 -4.973 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.200 7.066 -3.251 1.00 0.00 H new ATOM 270 N SER A 23 4.002 3.615 -6.666 1.00 0.00 N ATOM 271 CA SER A 23 3.732 3.630 -8.093 1.00 0.00 C ATOM 272 C SER A 23 2.236 3.482 -8.350 1.00 0.00 C ATOM 273 O SER A 23 1.738 3.880 -9.402 1.00 0.00 O ATOM 274 CB SER A 23 4.461 2.489 -8.783 1.00 0.00 C ATOM 275 OG SER A 23 5.851 2.725 -8.824 1.00 0.00 O ATOM 0 H SER A 23 4.374 2.736 -6.308 1.00 0.00 H new ATOM 0 HA SER A 23 4.082 4.582 -8.492 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.263 1.556 -8.256 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.079 2.370 -9.797 1.00 0.00 H new ATOM 0 HG SER A 23 6.231 2.595 -7.930 1.00 0.00 H new ATOM 281 N LEU A 24 1.522 2.905 -7.380 1.00 0.00 N ATOM 282 CA LEU A 24 0.100 2.623 -7.492 1.00 0.00 C ATOM 283 C LEU A 24 -0.719 3.596 -6.653 1.00 0.00 C ATOM 284 O LEU A 24 -1.917 3.753 -6.882 1.00 0.00 O ATOM 285 CB LEU A 24 -0.141 1.184 -7.040 1.00 0.00 C ATOM 286 CG LEU A 24 0.491 0.160 -7.993 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.333 -1.240 -7.408 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.180 0.193 -9.367 1.00 0.00 C ATOM 0 H LEU A 24 1.925 2.620 -6.488 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.217 2.746 -8.528 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.269 1.047 -6.039 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.214 1.001 -6.973 1.00 0.00 H new ATOM 0 HG LEU A 24 1.545 0.413 -8.110 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.781 -1.969 -8.083 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.831 -1.288 -6.440 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.726 -1.465 -7.283 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.290 -0.543 -10.019 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.239 -0.040 -9.260 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.069 1.186 -9.802 1.00 0.00 H new ATOM 300 N THR A 25 -0.076 4.251 -5.682 1.00 0.00 N ATOM 301 CA THR A 25 -0.691 5.303 -4.892 1.00 0.00 C ATOM 302 C THR A 25 0.268 6.486 -4.874 1.00 0.00 C ATOM 303 O THR A 25 1.447 6.329 -4.561 1.00 0.00 O ATOM 304 CB THR A 25 -1.012 4.822 -3.475 1.00 0.00 C ATOM 305 OG1 THR A 25 0.150 4.335 -2.846 1.00 0.00 O ATOM 306 CG2 THR A 25 -2.055 3.710 -3.508 1.00 0.00 C ATOM 0 H THR A 25 0.893 4.059 -5.426 1.00 0.00 H new ATOM 0 HA THR A 25 -1.642 5.598 -5.336 1.00 0.00 H new ATOM 0 HB THR A 25 -1.404 5.672 -2.916 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.091 3.911 -1.996 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.269 3.382 -2.491 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.970 4.083 -3.969 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.673 2.870 -4.087 1.00 0.00 H new ATOM 314 N LYS A 26 -0.221 7.680 -5.208 1.00 0.00 N ATOM 315 CA LYS A 26 0.636 8.838 -5.445 1.00 0.00 C ATOM 316 C LYS A 26 0.905 9.631 -4.168 1.00 0.00 C ATOM 317 O LYS A 26 1.155 10.834 -4.224 1.00 0.00 O ATOM 318 CB LYS A 26 0.078 9.696 -6.584 1.00 0.00 C ATOM 319 CG LYS A 26 -0.129 8.887 -7.870 1.00 0.00 C ATOM 320 CD LYS A 26 1.137 8.128 -8.292 1.00 0.00 C ATOM 321 CE LYS A 26 0.969 7.524 -9.687 1.00 0.00 C ATOM 322 NZ LYS A 26 -0.075 6.480 -9.715 1.00 0.00 N ATOM 0 H LYS A 26 -1.217 7.870 -5.321 1.00 0.00 H new ATOM 0 HA LYS A 26 1.613 8.477 -5.766 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.871 10.134 -6.275 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.761 10.522 -6.782 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.943 8.177 -7.723 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.432 9.558 -8.674 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.992 8.805 -8.284 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.350 7.338 -7.572 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.713 8.312 -10.395 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.917 7.098 -10.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.351 5.570 -9.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.507 6.396 -8.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.805 6.738 -10.409 1.00 0.00 H new ATOM 336 N CYS A 27 0.854 8.961 -3.014 1.00 0.00 N ATOM 337 CA CYS A 27 1.223 9.567 -1.747 1.00 0.00 C ATOM 338 C CYS A 27 2.748 9.661 -1.667 1.00 0.00 C ATOM 339 O CYS A 27 3.445 9.268 -2.602 1.00 0.00 O ATOM 340 CB CYS A 27 0.643 8.741 -0.597 1.00 0.00 C ATOM 341 SG CYS A 27 1.336 7.069 -0.615 1.00 0.00 S ATOM 0 H CYS A 27 0.556 7.988 -2.939 1.00 0.00 H new ATOM 0 HA CYS A 27 0.814 10.574 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.865 9.224 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.442 8.693 -0.685 1.00 0.00 H new ATOM 0 HG CYS A 27 2.567 7.105 -0.199 1.00 0.00 H new ATOM 347 N ASP A 28 3.286 10.181 -0.564 1.00 0.00 N ATOM 348 CA ASP A 28 4.720 10.223 -0.371 1.00 0.00 C ATOM 349 C ASP A 28 5.248 8.824 -0.042 1.00 0.00 C ATOM 350 O ASP A 28 4.519 8.019 0.530 1.00 0.00 O ATOM 351 CB ASP A 28 5.029 11.195 0.764 1.00 0.00 C ATOM 352 CG ASP A 28 4.610 12.619 0.410 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.380 13.278 -0.324 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.526 13.037 0.874 1.00 0.00 O ATOM 0 H ASP A 28 2.744 10.577 0.204 1.00 0.00 H new ATOM 0 HA ASP A 28 5.210 10.561 -1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.511 10.876 1.669 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.096 11.173 0.983 1.00 0.00 H new ATOM 672 N ALA A 46 -1.308 -4.242 1.567 1.00 0.00 N ATOM 673 CA ALA A 46 -1.075 -2.921 2.117 1.00 0.00 C ATOM 674 C ALA A 46 -1.865 -1.854 1.367 1.00 0.00 C ATOM 675 O ALA A 46 -2.226 -0.835 1.951 1.00 0.00 O ATOM 676 CB ALA A 46 0.419 -2.644 2.020 1.00 0.00 C ATOM 0 HA ALA A 46 -1.410 -2.888 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.633 -1.655 2.426 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.966 -3.396 2.589 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.729 -2.682 0.976 1.00 0.00 H new ATOM 682 N LEU A 47 -2.141 -2.069 0.076 1.00 0.00 N ATOM 683 CA LEU A 47 -2.922 -1.108 -0.684 1.00 0.00 C ATOM 684 C LEU A 47 -4.366 -1.128 -0.202 1.00 0.00 C ATOM 685 O LEU A 47 -5.049 -0.110 -0.265 1.00 0.00 O ATOM 686 CB LEU A 47 -2.847 -1.445 -2.175 1.00 0.00 C ATOM 687 CG LEU A 47 -1.458 -1.199 -2.765 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.410 -1.749 -4.188 1.00 0.00 C ATOM 689 CD2 LEU A 47 -1.132 0.292 -2.824 1.00 0.00 C ATOM 0 H LEU A 47 -1.838 -2.888 -0.451 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.517 -0.107 -0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.120 -2.490 -2.322 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.579 -0.846 -2.716 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.731 -1.698 -2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.421 -1.575 -4.612 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.615 -2.819 -4.171 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.160 -1.245 -4.798 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.138 0.431 -3.248 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.867 0.801 -3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.158 0.710 -1.818 1.00 0.00 H new ATOM 701 N ASN A 48 -4.840 -2.279 0.283 1.00 0.00 N ATOM 702 CA ASN A 48 -6.196 -2.413 0.800 1.00 0.00 C ATOM 703 C ASN A 48 -6.331 -1.586 2.072 1.00 0.00 C ATOM 704 O ASN A 48 -7.376 -0.994 2.328 1.00 0.00 O ATOM 705 CB ASN A 48 -6.483 -3.889 1.086 1.00 0.00 C ATOM 706 CG ASN A 48 -6.004 -4.751 -0.065 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.748 -5.073 -0.988 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.731 -5.122 0.008 1.00 0.00 N ATOM 0 H ASN A 48 -4.293 -3.139 0.326 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.916 -2.051 0.066 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -5.985 -4.191 2.007 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.552 -4.036 1.239 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.326 -5.703 -0.726 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.158 -4.826 0.798 1.00 0.00 H new ATOM 715 N ASP A 49 -5.256 -1.551 2.863 1.00 0.00 N ATOM 716 CA ASP A 49 -5.210 -0.764 4.090 1.00 0.00 C ATOM 717 C ASP A 49 -5.234 0.727 3.758 1.00 0.00 C ATOM 718 O ASP A 49 -5.695 1.538 4.559 1.00 0.00 O ATOM 719 CB ASP A 49 -3.921 -1.131 4.832 1.00 0.00 C ATOM 720 CG ASP A 49 -3.921 -0.734 6.307 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.016 -0.500 6.861 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.806 -0.667 6.877 1.00 0.00 O ATOM 0 H ASP A 49 -4.398 -2.067 2.669 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.076 -0.979 4.716 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.763 -2.207 4.756 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.078 -0.649 4.336 1.00 0.00 H new ATOM 727 N TYR A 50 -4.739 1.080 2.573 1.00 0.00 N ATOM 728 CA TYR A 50 -4.758 2.454 2.090 1.00 0.00 C ATOM 729 C TYR A 50 -6.103 2.768 1.439 1.00 0.00 C ATOM 730 O TYR A 50 -6.580 3.898 1.506 1.00 0.00 O ATOM 731 CB TYR A 50 -3.604 2.620 1.104 1.00 0.00 C ATOM 732 CG TYR A 50 -3.436 4.025 0.576 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.650 4.949 1.283 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.064 4.404 -0.620 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.490 6.253 0.797 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.908 5.707 -1.114 1.00 0.00 C ATOM 737 CZ TYR A 50 -3.115 6.637 -0.408 1.00 0.00 C ATOM 738 OH TYR A 50 -2.956 7.902 -0.889 1.00 0.00 O ATOM 0 H TYR A 50 -4.314 0.419 1.923 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.633 3.155 2.915 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.678 2.314 1.591 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.760 1.944 0.263 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.168 4.654 2.203 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.669 3.691 -1.161 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.889 6.964 1.344 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.394 5.999 -2.033 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.453 7.998 -1.728 1.00 0.00 H new ATOM 748 N TYR A 51 -6.723 1.768 0.810 1.00 0.00 N ATOM 749 CA TYR A 51 -8.036 1.909 0.194 1.00 0.00 C ATOM 750 C TYR A 51 -9.153 1.847 1.238 1.00 0.00 C ATOM 751 O TYR A 51 -10.321 2.040 0.907 1.00 0.00 O ATOM 752 CB TYR A 51 -8.225 0.833 -0.879 1.00 0.00 C ATOM 753 CG TYR A 51 -7.202 0.896 -1.991 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.742 2.140 -2.446 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.712 -0.287 -2.565 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.797 2.209 -3.476 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.766 -0.225 -3.598 1.00 0.00 C ATOM 758 CZ TYR A 51 -5.305 1.024 -4.061 1.00 0.00 C ATOM 759 OH TYR A 51 -4.388 1.091 -5.067 1.00 0.00 O ATOM 0 H TYR A 51 -6.323 0.834 0.715 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.092 2.890 -0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.177 -0.149 -0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.222 0.932 -1.309 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.118 3.049 -2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.063 -1.245 -2.211 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.445 3.169 -3.823 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.390 -1.136 -4.040 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.153 0.185 -5.357 1.00 0.00 H new ATOM 769 N ASP A 52 -8.799 1.579 2.495 1.00 0.00 N ATOM 770 CA ASP A 52 -9.735 1.579 3.602 1.00 0.00 C ATOM 771 C ASP A 52 -9.637 2.870 4.404 1.00 0.00 C ATOM 772 O ASP A 52 -10.612 3.267 5.042 1.00 0.00 O ATOM 773 CB ASP A 52 -9.372 0.419 4.529 1.00 0.00 C ATOM 774 CG ASP A 52 -9.762 -0.953 3.975 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.578 -0.997 3.026 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.235 -1.953 4.514 1.00 0.00 O ATOM 0 H ASP A 52 -7.842 1.354 2.768 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.747 1.484 3.208 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.298 0.435 4.714 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.863 0.566 5.491 1.00 0.00 H new ATOM 781 N LYS A 53 -8.471 3.521 4.378 1.00 0.00 N ATOM 782 CA LYS A 53 -8.186 4.634 5.273 1.00 0.00 C ATOM 783 C LYS A 53 -7.775 5.927 4.565 1.00 0.00 C ATOM 784 O LYS A 53 -7.706 6.972 5.212 1.00 0.00 O ATOM 785 CB LYS A 53 -7.100 4.167 6.238 1.00 0.00 C ATOM 786 CG LYS A 53 -7.616 2.995 7.073 1.00 0.00 C ATOM 787 CD LYS A 53 -6.469 2.450 7.912 1.00 0.00 C ATOM 788 CE LYS A 53 -6.947 1.251 8.727 1.00 0.00 C ATOM 789 NZ LYS A 53 -5.810 0.547 9.342 1.00 0.00 N ATOM 0 H LYS A 53 -7.708 3.291 3.741 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.106 4.898 5.795 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.212 3.866 5.682 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.804 4.988 6.891 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.433 3.321 7.717 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.013 2.215 6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.642 2.155 7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.092 3.227 8.578 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.636 1.585 9.503 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.499 0.566 8.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -6.161 -0.119 10.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.288 0.024 8.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -5.176 1.238 9.792 1.00 0.00 H new ATOM 803 N GLU A 54 -7.501 5.882 3.259 1.00 0.00 N ATOM 804 CA GLU A 54 -7.055 7.051 2.504 1.00 0.00 C ATOM 805 C GLU A 54 -7.719 7.124 1.130 1.00 0.00 C ATOM 806 O GLU A 54 -7.310 7.927 0.292 1.00 0.00 O ATOM 807 CB GLU A 54 -5.534 7.015 2.324 1.00 0.00 C ATOM 808 CG GLU A 54 -4.775 7.099 3.652 1.00 0.00 C ATOM 809 CD GLU A 54 -4.995 8.430 4.371 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.286 9.434 3.683 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.872 8.438 5.618 1.00 0.00 O ATOM 0 H GLU A 54 -7.583 5.034 2.698 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.343 7.934 3.074 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.256 6.095 1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.229 7.843 1.684 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.093 6.283 4.301 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.710 6.962 3.467 1.00 0.00 H new ATOM 818 N ILE A 55 -8.737 6.298 0.882 1.00 0.00 N ATOM 819 CA ILE A 55 -9.379 6.252 -0.422 1.00 0.00 C ATOM 820 C ILE A 55 -10.073 7.583 -0.732 1.00 0.00 C ATOM 821 O ILE A 55 -10.594 8.246 0.166 1.00 0.00 O ATOM 822 CB ILE A 55 -10.333 5.054 -0.479 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.858 4.873 -1.907 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.478 5.216 0.527 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.658 3.581 -2.059 1.00 0.00 C ATOM 0 H ILE A 55 -9.130 5.655 1.569 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.629 6.112 -1.200 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.786 4.153 -0.200 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.486 5.723 -2.173 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.020 4.865 -2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -12.141 4.353 0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -11.069 5.290 1.535 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -12.040 6.121 0.296 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -12.012 3.491 -3.086 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.022 2.729 -1.818 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.511 3.600 -1.381 1.00 0.00 H new ATOM 837 N GLY A 56 -10.080 7.978 -2.009 1.00 0.00 N ATOM 838 CA GLY A 56 -10.627 9.257 -2.442 1.00 0.00 C ATOM 839 C GLY A 56 -12.139 9.234 -2.660 1.00 0.00 C ATOM 840 O GLY A 56 -12.729 10.275 -2.954 1.00 0.00 O ATOM 0 H GLY A 56 -9.704 7.413 -2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.387 10.016 -1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.139 9.556 -3.370 1.00 0.00 H new ATOM 844 N THR A 57 -12.778 8.067 -2.522 1.00 0.00 N ATOM 845 CA THR A 57 -14.210 7.926 -2.757 1.00 0.00 C ATOM 846 C THR A 57 -14.786 6.781 -1.925 1.00 0.00 C ATOM 847 O THR A 57 -14.041 5.971 -1.376 1.00 0.00 O ATOM 848 CB THR A 57 -14.457 7.701 -4.251 1.00 0.00 C ATOM 849 OG1 THR A 57 -15.843 7.690 -4.503 1.00 0.00 O ATOM 850 CG2 THR A 57 -13.847 6.383 -4.730 1.00 0.00 C ATOM 0 H THR A 57 -12.316 7.201 -2.246 1.00 0.00 H new ATOM 0 HA THR A 57 -14.717 8.840 -2.448 1.00 0.00 H new ATOM 0 HB THR A 57 -13.980 8.515 -4.796 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.079 6.877 -4.996 1.00 0.00 H new ATOM 0 HG21 THR A 57 -14.042 6.257 -5.795 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.771 6.396 -4.558 1.00 0.00 H new ATOM 0 HG23 THR A 57 -14.292 5.555 -4.179 1.00 0.00 H new ATOM 858 N PHE A 58 -16.116 6.714 -1.831 1.00 0.00 N ATOM 859 CA PHE A 58 -16.807 5.701 -1.048 1.00 0.00 C ATOM 860 C PHE A 58 -17.560 4.716 -1.934 1.00 0.00 C ATOM 861 O PHE A 58 -18.184 3.779 -1.441 1.00 0.00 O ATOM 862 CB PHE A 58 -17.740 6.400 -0.070 1.00 0.00 C ATOM 863 CG PHE A 58 -16.987 7.351 0.826 1.00 0.00 C ATOM 864 CD1 PHE A 58 -16.213 6.846 1.875 1.00 0.00 C ATOM 865 CD2 PHE A 58 -17.050 8.732 0.596 1.00 0.00 C ATOM 866 CE1 PHE A 58 -15.492 7.721 2.694 1.00 0.00 C ATOM 867 CE2 PHE A 58 -16.336 9.610 1.424 1.00 0.00 C ATOM 868 CZ PHE A 58 -15.554 9.106 2.475 1.00 0.00 C ATOM 0 H PHE A 58 -16.743 7.367 -2.301 1.00 0.00 H new ATOM 0 HA PHE A 58 -16.075 5.111 -0.496 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -18.505 6.946 -0.622 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -18.256 5.656 0.538 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -16.172 5.782 2.053 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -17.647 9.119 -0.217 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -14.886 7.330 3.497 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -16.388 10.675 1.253 1.00 0.00 H new ATOM 0 HZ PHE A 58 -15.002 9.781 3.112 1.00 0.00 H new ATOM 878 N THR A 59 -17.499 4.936 -3.250 1.00 0.00 N ATOM 879 CA THR A 59 -18.157 4.082 -4.231 1.00 0.00 C ATOM 880 C THR A 59 -17.431 4.147 -5.572 1.00 0.00 C ATOM 881 O THR A 59 -16.632 5.052 -5.810 1.00 0.00 O ATOM 882 CB THR A 59 -19.623 4.498 -4.380 1.00 0.00 C ATOM 883 OG1 THR A 59 -20.282 3.603 -5.250 1.00 0.00 O ATOM 884 CG2 THR A 59 -19.758 5.920 -4.929 1.00 0.00 C ATOM 0 H THR A 59 -16.988 5.717 -3.663 1.00 0.00 H new ATOM 0 HA THR A 59 -18.122 3.049 -3.884 1.00 0.00 H new ATOM 0 HB THR A 59 -20.077 4.472 -3.389 1.00 0.00 H new ATOM 0 HG1 THR A 59 -21.221 3.869 -5.343 1.00 0.00 H new ATOM 0 HG21 THR A 59 -20.814 6.176 -5.020 1.00 0.00 H new ATOM 0 HG22 THR A 59 -19.272 6.620 -4.250 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.285 5.978 -5.909 1.00 0.00 H new