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 -52:sc= 1.34 USER MOD Set 1.2: A 27 CYS SG : rot -78:sc= 0.211 USER MOD Set 2.1: A 12 SER OG : rot 170:sc= 0.348 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.906 X(o=-0.56,f=-0.21) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 77:sc= 0.974 USER MOD Single : A 23 SER OG : rot 99:sc= 1.25 USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= 0.864 (180deg=0.554) USER MOD Single : A 48 ASN : amide:sc= -1.69! K(o=-1.7!,f=0.24) 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+ 158:sc= 1.26 (180deg=1.12) USER MOD Single : A 57 THR OG1 : rot -123:sc= 0.0339 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.793 -1.588 -1.843 1.00 0.00 N ATOM 110 CA SER A 12 16.679 -2.368 -0.621 1.00 0.00 C ATOM 111 C SER A 12 15.385 -3.181 -0.664 1.00 0.00 C ATOM 112 O SER A 12 14.523 -2.910 -1.499 1.00 0.00 O ATOM 113 CB SER A 12 16.728 -1.427 0.587 1.00 0.00 C ATOM 114 OG SER A 12 15.430 -1.087 1.026 1.00 0.00 O ATOM 0 HA SER A 12 17.510 -3.067 -0.531 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.276 -1.904 1.400 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.274 -0.521 0.323 1.00 0.00 H new ATOM 0 HG SER A 12 15.487 -0.621 1.886 1.00 0.00 H new ATOM 120 N PRO A 13 15.220 -4.173 0.218 1.00 0.00 N ATOM 121 CA PRO A 13 14.060 -5.052 0.229 1.00 0.00 C ATOM 122 C PRO A 13 12.783 -4.279 0.486 1.00 0.00 C ATOM 123 O PRO A 13 11.728 -4.600 -0.060 1.00 0.00 O ATOM 124 CB PRO A 13 14.286 -5.985 1.420 1.00 0.00 C ATOM 125 CG PRO A 13 15.224 -5.177 2.317 1.00 0.00 C ATOM 126 CD PRO A 13 16.128 -4.503 1.294 1.00 0.00 C ATOM 0 HA PRO A 13 13.957 -5.565 -0.727 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.352 -6.226 1.927 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.735 -6.930 1.113 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.684 -4.452 2.926 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.784 -5.814 3.002 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.607 -3.614 1.704 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.924 -5.168 0.960 1.00 0.00 H new ATOM 134 N GLU A 14 12.888 -3.253 1.325 1.00 0.00 N ATOM 135 CA GLU A 14 11.754 -2.436 1.689 1.00 0.00 C ATOM 136 C GLU A 14 11.549 -1.342 0.643 1.00 0.00 C ATOM 137 O GLU A 14 10.464 -0.779 0.547 1.00 0.00 O ATOM 138 CB GLU A 14 11.988 -1.895 3.101 1.00 0.00 C ATOM 139 CG GLU A 14 11.528 -2.903 4.166 1.00 0.00 C ATOM 140 CD GLU A 14 12.446 -4.113 4.304 1.00 0.00 C ATOM 141 OE1 GLU A 14 13.523 -3.951 4.919 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.058 -5.189 3.798 1.00 0.00 O ATOM 0 H GLU A 14 13.763 -2.972 1.767 1.00 0.00 H new ATOM 0 HA GLU A 14 10.831 -3.015 1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.047 -1.675 3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.448 -0.956 3.228 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.463 -2.396 5.129 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.524 -3.247 3.918 1.00 0.00 H new ATOM 149 N GLN A 15 12.583 -1.039 -0.148 1.00 0.00 N ATOM 150 CA GLN A 15 12.459 -0.101 -1.256 1.00 0.00 C ATOM 151 C GLN A 15 11.764 -0.753 -2.437 1.00 0.00 C ATOM 152 O GLN A 15 11.096 -0.084 -3.222 1.00 0.00 O ATOM 153 CB GLN A 15 13.852 0.369 -1.680 1.00 0.00 C ATOM 154 CG GLN A 15 13.912 1.884 -1.554 1.00 0.00 C ATOM 155 CD GLN A 15 13.509 2.303 -0.146 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.844 3.316 0.055 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.913 1.510 0.843 1.00 0.00 N ATOM 0 H GLN A 15 13.517 -1.434 -0.037 1.00 0.00 H new ATOM 0 HA GLN A 15 11.862 0.750 -0.928 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.614 -0.093 -1.053 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.057 0.066 -2.707 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.920 2.236 -1.773 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.247 2.345 -2.284 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.464 0.677 0.636 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.672 1.735 1.808 1.00 0.00 H new ATOM 166 N GLU A 16 11.919 -2.068 -2.557 1.00 0.00 N ATOM 167 CA GLU A 16 11.272 -2.797 -3.638 1.00 0.00 C ATOM 168 C GLU A 16 9.760 -2.804 -3.429 1.00 0.00 C ATOM 169 O GLU A 16 9.002 -2.980 -4.380 1.00 0.00 O ATOM 170 CB GLU A 16 11.802 -4.229 -3.700 1.00 0.00 C ATOM 171 CG GLU A 16 13.217 -4.248 -4.269 1.00 0.00 C ATOM 172 CD GLU A 16 13.727 -5.683 -4.414 1.00 0.00 C ATOM 173 OE1 GLU A 16 13.314 -6.347 -5.390 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.526 -6.106 -3.548 1.00 0.00 O ATOM 0 H GLU A 16 12.479 -2.643 -1.928 1.00 0.00 H new ATOM 0 HA GLU A 16 11.496 -2.301 -4.582 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.798 -4.668 -2.702 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.146 -4.840 -4.320 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.230 -3.753 -5.240 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.884 -3.685 -3.616 1.00 0.00 H new ATOM 181 N ALA A 17 9.326 -2.606 -2.181 1.00 0.00 N ATOM 182 CA ALA A 17 7.913 -2.523 -1.850 1.00 0.00 C ATOM 183 C ALA A 17 7.430 -1.071 -1.820 1.00 0.00 C ATOM 184 O ALA A 17 6.295 -0.799 -2.203 1.00 0.00 O ATOM 185 CB ALA A 17 7.683 -3.210 -0.502 1.00 0.00 C ATOM 0 H ALA A 17 9.947 -2.500 -1.379 1.00 0.00 H new ATOM 0 HA ALA A 17 7.333 -3.030 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.626 -3.155 -0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.986 -4.255 -0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.273 -2.710 0.266 1.00 0.00 H new ATOM 191 N ILE A 18 8.279 -0.139 -1.373 1.00 0.00 N ATOM 192 CA ILE A 18 7.892 1.263 -1.246 1.00 0.00 C ATOM 193 C ILE A 18 7.823 1.949 -2.609 1.00 0.00 C ATOM 194 O ILE A 18 6.981 2.822 -2.815 1.00 0.00 O ATOM 195 CB ILE A 18 8.879 1.966 -0.301 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.545 1.566 1.141 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.819 3.488 -0.442 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.609 2.041 2.132 1.00 0.00 C ATOM 0 H ILE A 18 9.240 -0.335 -1.093 1.00 0.00 H new ATOM 0 HA ILE A 18 6.890 1.325 -0.822 1.00 0.00 H new ATOM 0 HB ILE A 18 9.890 1.655 -0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.578 1.987 1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.451 0.482 1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.532 3.945 0.244 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.068 3.769 -1.465 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.814 3.836 -0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.330 1.735 3.140 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.571 1.600 1.872 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.685 3.128 2.091 1.00 0.00 H new ATOM 210 N GLU A 19 8.688 1.575 -3.556 1.00 0.00 N ATOM 211 CA GLU A 19 8.684 2.226 -4.858 1.00 0.00 C ATOM 212 C GLU A 19 7.461 1.811 -5.672 1.00 0.00 C ATOM 213 O GLU A 19 6.981 2.593 -6.491 1.00 0.00 O ATOM 214 CB GLU A 19 9.977 1.905 -5.602 1.00 0.00 C ATOM 215 CG GLU A 19 11.155 2.629 -4.947 1.00 0.00 C ATOM 216 CD GLU A 19 12.484 2.282 -5.616 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.467 1.900 -6.805 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.521 2.397 -4.929 1.00 0.00 O ATOM 0 H GLU A 19 9.385 0.839 -3.445 1.00 0.00 H new ATOM 0 HA GLU A 19 8.627 3.305 -4.711 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.152 0.829 -5.595 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.890 2.207 -6.646 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.993 3.706 -4.999 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.201 2.364 -3.891 1.00 0.00 H new ATOM 225 N SER A 20 6.946 0.596 -5.461 1.00 0.00 N ATOM 226 CA SER A 20 5.762 0.114 -6.156 1.00 0.00 C ATOM 227 C SER A 20 4.490 0.636 -5.494 1.00 0.00 C ATOM 228 O SER A 20 3.447 0.716 -6.141 1.00 0.00 O ATOM 229 CB SER A 20 5.796 -1.409 -6.134 1.00 0.00 C ATOM 230 OG SER A 20 6.908 -1.877 -6.873 1.00 0.00 O ATOM 0 H SER A 20 7.342 -0.076 -4.803 1.00 0.00 H new ATOM 0 HA SER A 20 5.759 0.476 -7.184 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.856 -1.765 -5.106 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.874 -1.808 -6.556 1.00 0.00 H new ATOM 0 HG SER A 20 6.925 -2.857 -6.853 1.00 0.00 H new ATOM 236 N PHE A 21 4.566 0.996 -4.209 1.00 0.00 N ATOM 237 CA PHE A 21 3.437 1.574 -3.500 1.00 0.00 C ATOM 238 C PHE A 21 3.204 2.991 -4.012 1.00 0.00 C ATOM 239 O PHE A 21 2.073 3.383 -4.287 1.00 0.00 O ATOM 240 CB PHE A 21 3.761 1.606 -2.010 1.00 0.00 C ATOM 241 CG PHE A 21 2.593 1.913 -1.089 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.052 3.206 -1.045 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.053 0.910 -0.269 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.942 3.480 -0.234 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.948 1.184 0.547 1.00 0.00 C ATOM 246 CZ PHE A 21 0.385 2.468 0.556 1.00 0.00 C ATOM 0 H PHE A 21 5.407 0.893 -3.641 1.00 0.00 H new ATOM 0 HA PHE A 21 2.538 0.980 -3.665 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.179 0.640 -1.727 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.538 2.351 -1.842 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.492 3.994 -1.638 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.491 -0.077 -0.267 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.516 4.473 -0.219 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.530 0.406 1.169 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.478 2.676 1.172 1.00 0.00 H new ATOM 256 N THR A 22 4.297 3.750 -4.139 1.00 0.00 N ATOM 257 CA THR A 22 4.274 5.122 -4.638 1.00 0.00 C ATOM 258 C THR A 22 4.036 5.149 -6.146 1.00 0.00 C ATOM 259 O THR A 22 3.849 6.214 -6.732 1.00 0.00 O ATOM 260 CB THR A 22 5.606 5.811 -4.343 1.00 0.00 C ATOM 261 OG1 THR A 22 6.141 5.398 -3.102 1.00 0.00 O ATOM 262 CG2 THR A 22 5.431 7.327 -4.264 1.00 0.00 C ATOM 0 H THR A 22 5.231 3.422 -3.895 1.00 0.00 H new ATOM 0 HA THR A 22 3.461 5.646 -4.135 1.00 0.00 H new ATOM 0 HB THR A 22 6.277 5.536 -5.157 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.540 4.508 -3.198 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.393 7.794 -4.053 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.048 7.699 -5.214 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.727 7.571 -3.468 1.00 0.00 H new ATOM 270 N SER A 23 4.045 3.978 -6.789 1.00 0.00 N ATOM 271 CA SER A 23 3.768 3.904 -8.213 1.00 0.00 C ATOM 272 C SER A 23 2.278 3.699 -8.462 1.00 0.00 C ATOM 273 O SER A 23 1.749 4.162 -9.470 1.00 0.00 O ATOM 274 CB SER A 23 4.540 2.747 -8.831 1.00 0.00 C ATOM 275 OG SER A 23 5.924 3.013 -8.830 1.00 0.00 O ATOM 0 H SER A 23 4.240 3.080 -6.345 1.00 0.00 H new ATOM 0 HA SER A 23 4.079 4.843 -8.670 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.340 1.832 -8.274 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.198 2.580 -9.852 1.00 0.00 H new ATOM 0 HG SER A 23 6.344 2.560 -8.069 1.00 0.00 H new ATOM 281 N LEU A 24 1.607 3.005 -7.539 1.00 0.00 N ATOM 282 CA LEU A 24 0.193 2.689 -7.654 1.00 0.00 C ATOM 283 C LEU A 24 -0.656 3.683 -6.870 1.00 0.00 C ATOM 284 O LEU A 24 -1.853 3.815 -7.125 1.00 0.00 O ATOM 285 CB LEU A 24 -0.025 1.266 -7.151 1.00 0.00 C ATOM 286 CG LEU A 24 0.613 0.219 -8.072 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.488 -1.166 -7.439 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.075 0.193 -9.434 1.00 0.00 C ATOM 0 H LEU A 24 2.039 2.647 -6.687 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.115 2.761 -8.697 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.394 1.169 -6.149 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.094 1.072 -7.070 1.00 0.00 H new ATOM 0 HG LEU A 24 1.661 0.485 -8.207 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.942 -1.908 -8.095 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.998 -1.173 -6.476 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.565 -1.406 -7.294 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.398 -0.558 -10.066 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.129 -0.053 -9.305 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.014 1.172 -9.905 1.00 0.00 H new ATOM 300 N THR A 25 -0.038 4.382 -5.918 1.00 0.00 N ATOM 301 CA THR A 25 -0.660 5.484 -5.202 1.00 0.00 C ATOM 302 C THR A 25 0.314 6.654 -5.241 1.00 0.00 C ATOM 303 O THR A 25 1.524 6.442 -5.273 1.00 0.00 O ATOM 304 CB THR A 25 -1.019 5.097 -3.764 1.00 0.00 C ATOM 305 OG1 THR A 25 0.151 4.840 -3.025 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.919 3.864 -3.723 1.00 0.00 C ATOM 0 H THR A 25 0.920 4.193 -5.623 1.00 0.00 H new ATOM 0 HA THR A 25 -1.602 5.758 -5.678 1.00 0.00 H new ATOM 0 HB THR A 25 -1.560 5.935 -3.324 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.708 4.195 -3.509 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.153 3.619 -2.687 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.842 4.069 -4.265 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.405 3.023 -4.188 1.00 0.00 H new ATOM 314 N LYS A 26 -0.185 7.892 -5.239 1.00 0.00 N ATOM 315 CA LYS A 26 0.662 9.057 -5.463 1.00 0.00 C ATOM 316 C LYS A 26 0.985 9.804 -4.171 1.00 0.00 C ATOM 317 O LYS A 26 1.325 10.989 -4.206 1.00 0.00 O ATOM 318 CB LYS A 26 0.059 9.966 -6.540 1.00 0.00 C ATOM 319 CG LYS A 26 -0.296 9.209 -7.824 1.00 0.00 C ATOM 320 CD LYS A 26 0.860 8.359 -8.364 1.00 0.00 C ATOM 321 CE LYS A 26 0.459 7.783 -9.724 1.00 0.00 C ATOM 322 NZ LYS A 26 1.530 6.937 -10.288 1.00 0.00 N ATOM 0 H LYS A 26 -1.170 8.110 -5.085 1.00 0.00 H new ATOM 0 HA LYS A 26 1.622 8.701 -5.837 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.838 10.444 -6.145 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.766 10.761 -6.776 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.154 8.564 -7.632 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.600 9.925 -8.588 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.760 8.966 -8.462 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.093 7.554 -7.667 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.453 7.195 -9.617 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.235 8.597 -10.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.432 6.896 -11.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.457 7.341 -10.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.457 5.977 -9.895 1.00 0.00 H new ATOM 336 N CYS A 27 0.878 9.118 -3.032 1.00 0.00 N ATOM 337 CA CYS A 27 1.242 9.679 -1.739 1.00 0.00 C ATOM 338 C CYS A 27 2.763 9.718 -1.600 1.00 0.00 C ATOM 339 O CYS A 27 3.486 9.353 -2.525 1.00 0.00 O ATOM 340 CB CYS A 27 0.594 8.841 -0.635 1.00 0.00 C ATOM 341 SG CYS A 27 1.228 7.143 -0.713 1.00 0.00 S ATOM 0 H CYS A 27 0.536 8.158 -2.985 1.00 0.00 H new ATOM 0 HA CYS A 27 0.879 10.703 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.810 9.276 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.490 8.842 -0.752 1.00 0.00 H new ATOM 0 HG CYS A 27 0.640 6.504 -1.681 1.00 0.00 H new ATOM 347 N ASP A 28 3.263 10.163 -0.447 1.00 0.00 N ATOM 348 CA ASP A 28 4.694 10.212 -0.198 1.00 0.00 C ATOM 349 C ASP A 28 5.219 8.813 0.136 1.00 0.00 C ATOM 350 O ASP A 28 4.482 8.012 0.710 1.00 0.00 O ATOM 351 CB ASP A 28 4.956 11.200 0.939 1.00 0.00 C ATOM 352 CG ASP A 28 6.427 11.583 1.045 1.00 0.00 C ATOM 353 OD1 ASP A 28 6.831 12.513 0.314 1.00 0.00 O ATOM 354 OD2 ASP A 28 7.133 10.944 1.854 1.00 0.00 O ATOM 0 H ASP A 28 2.691 10.495 0.329 1.00 0.00 H new ATOM 0 HA ASP A 28 5.224 10.551 -1.088 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.359 12.098 0.781 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.628 10.761 1.881 1.00 0.00 H new ATOM 672 N ALA A 46 -1.072 -4.311 1.679 1.00 0.00 N ATOM 673 CA ALA A 46 -0.895 -2.956 2.170 1.00 0.00 C ATOM 674 C ALA A 46 -1.678 -1.927 1.368 1.00 0.00 C ATOM 675 O ALA A 46 -2.068 -0.894 1.911 1.00 0.00 O ATOM 676 CB ALA A 46 0.589 -2.640 2.106 1.00 0.00 C ATOM 0 HA ALA A 46 -1.278 -2.901 3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.761 -1.626 2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.139 -3.346 2.728 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.934 -2.720 1.075 1.00 0.00 H new ATOM 682 N LEU A 47 -1.922 -2.182 0.080 1.00 0.00 N ATOM 683 CA LEU A 47 -2.664 -1.230 -0.725 1.00 0.00 C ATOM 684 C LEU A 47 -4.129 -1.231 -0.298 1.00 0.00 C ATOM 685 O LEU A 47 -4.783 -0.196 -0.357 1.00 0.00 O ATOM 686 CB LEU A 47 -2.511 -1.579 -2.207 1.00 0.00 C ATOM 687 CG LEU A 47 -1.109 -1.282 -2.740 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.027 -1.744 -4.192 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.793 0.211 -2.696 1.00 0.00 C ATOM 0 H LEU A 47 -1.621 -3.023 -0.412 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.268 -0.226 -0.573 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.734 -2.636 -2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.243 -1.016 -2.786 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.391 -1.808 -2.112 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.031 -1.537 -4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.223 -2.815 -4.245 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.769 -1.210 -4.786 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.212 0.382 -3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.514 0.754 -3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.851 0.565 -1.667 1.00 0.00 H new ATOM 701 N ASN A 48 -4.651 -2.382 0.140 1.00 0.00 N ATOM 702 CA ASN A 48 -6.032 -2.492 0.588 1.00 0.00 C ATOM 703 C ASN A 48 -6.220 -1.683 1.862 1.00 0.00 C ATOM 704 O ASN A 48 -7.269 -1.085 2.073 1.00 0.00 O ATOM 705 CB ASN A 48 -6.369 -3.959 0.858 1.00 0.00 C ATOM 706 CG ASN A 48 -5.832 -4.839 -0.248 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.519 -5.151 -1.215 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.577 -5.232 -0.088 1.00 0.00 N ATOM 0 H ASN A 48 -4.127 -3.255 0.191 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.695 -2.106 -0.187 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -5.944 -4.266 1.814 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.449 -4.082 0.936 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.135 -5.825 -0.790 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.053 -4.941 0.737 1.00 0.00 H new ATOM 715 N ASP A 49 -5.189 -1.673 2.706 1.00 0.00 N ATOM 716 CA ASP A 49 -5.212 -0.921 3.953 1.00 0.00 C ATOM 717 C ASP A 49 -5.255 0.577 3.660 1.00 0.00 C ATOM 718 O ASP A 49 -5.835 1.351 4.420 1.00 0.00 O ATOM 719 CB ASP A 49 -3.954 -1.286 4.745 1.00 0.00 C ATOM 720 CG ASP A 49 -4.013 -0.850 6.209 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.137 -0.640 6.717 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.925 -0.733 6.812 1.00 0.00 O ATOM 0 H ASP A 49 -4.321 -2.183 2.543 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.100 -1.169 4.535 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.805 -2.365 4.700 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.088 -0.825 4.270 1.00 0.00 H new ATOM 727 N TYR A 50 -4.639 0.981 2.547 1.00 0.00 N ATOM 728 CA TYR A 50 -4.664 2.360 2.094 1.00 0.00 C ATOM 729 C TYR A 50 -5.987 2.661 1.391 1.00 0.00 C ATOM 730 O TYR A 50 -6.488 3.782 1.445 1.00 0.00 O ATOM 731 CB TYR A 50 -3.472 2.570 1.163 1.00 0.00 C ATOM 732 CG TYR A 50 -3.317 3.985 0.654 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.568 4.919 1.387 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.926 4.356 -0.554 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.427 6.230 0.910 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.789 5.668 -1.036 1.00 0.00 C ATOM 737 CZ TYR A 50 -3.042 6.610 -0.302 1.00 0.00 C ATOM 738 OH TYR A 50 -2.908 7.885 -0.764 1.00 0.00 O ATOM 0 H TYR A 50 -4.110 0.356 1.939 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.588 3.046 2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.561 2.285 1.689 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.571 1.899 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.101 4.628 2.317 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.500 3.633 -1.114 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.848 6.949 1.470 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.255 5.954 -1.967 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.392 7.979 -1.611 1.00 0.00 H new ATOM 748 N TYR A 51 -6.566 1.653 0.737 1.00 0.00 N ATOM 749 CA TYR A 51 -7.860 1.776 0.081 1.00 0.00 C ATOM 750 C TYR A 51 -9.005 1.682 1.088 1.00 0.00 C ATOM 751 O TYR A 51 -10.171 1.801 0.713 1.00 0.00 O ATOM 752 CB TYR A 51 -7.994 0.709 -1.008 1.00 0.00 C ATOM 753 CG TYR A 51 -6.934 0.798 -2.084 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.472 2.053 -2.501 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.411 -0.372 -2.657 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.481 2.148 -3.488 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.420 -0.284 -3.645 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.953 0.977 -4.067 1.00 0.00 C ATOM 759 OH TYR A 51 -3.994 1.060 -5.031 1.00 0.00 O ATOM 0 H TYR A 51 -6.146 0.728 0.650 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.920 2.760 -0.384 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.947 -0.277 -0.545 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.977 0.797 -1.471 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.881 2.950 -2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.771 -1.339 -2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.123 3.117 -3.804 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.014 -1.184 -4.083 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.742 0.158 -5.320 1.00 0.00 H new ATOM 769 N ASP A 52 -8.685 1.472 2.365 1.00 0.00 N ATOM 770 CA ASP A 52 -9.660 1.443 3.438 1.00 0.00 C ATOM 771 C ASP A 52 -9.629 2.733 4.248 1.00 0.00 C ATOM 772 O ASP A 52 -10.652 3.154 4.789 1.00 0.00 O ATOM 773 CB ASP A 52 -9.307 0.293 4.377 1.00 0.00 C ATOM 774 CG ASP A 52 -9.624 -1.089 3.804 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.457 -1.164 2.870 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.030 -2.066 4.313 1.00 0.00 O ATOM 0 H ASP A 52 -7.727 1.316 2.680 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.651 1.322 3.001 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.244 0.343 4.615 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.849 0.421 5.314 1.00 0.00 H new ATOM 781 N LYS A 53 -8.451 3.366 4.333 1.00 0.00 N ATOM 782 CA LYS A 53 -8.232 4.488 5.231 1.00 0.00 C ATOM 783 C LYS A 53 -7.809 5.780 4.528 1.00 0.00 C ATOM 784 O LYS A 53 -7.777 6.830 5.167 1.00 0.00 O ATOM 785 CB LYS A 53 -7.183 4.054 6.251 1.00 0.00 C ATOM 786 CG LYS A 53 -7.699 2.870 7.072 1.00 0.00 C ATOM 787 CD LYS A 53 -6.613 2.459 8.055 1.00 0.00 C ATOM 788 CE LYS A 53 -7.081 1.309 8.945 1.00 0.00 C ATOM 789 NZ LYS A 53 -7.350 0.090 8.161 1.00 0.00 N ATOM 0 H LYS A 53 -7.633 3.110 3.781 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.180 4.735 5.708 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.261 3.777 5.739 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.942 4.887 6.912 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.609 3.146 7.605 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -7.953 2.036 6.417 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.719 2.159 7.509 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.337 3.313 8.674 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.321 1.098 9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.984 1.606 9.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.299 -0.742 8.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.299 0.150 7.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -6.642 0.000 7.405 1.00 0.00 H new ATOM 803 N GLU A 54 -7.485 5.721 3.233 1.00 0.00 N ATOM 804 CA GLU A 54 -7.020 6.885 2.485 1.00 0.00 C ATOM 805 C GLU A 54 -7.664 6.964 1.100 1.00 0.00 C ATOM 806 O GLU A 54 -7.236 7.765 0.269 1.00 0.00 O ATOM 807 CB GLU A 54 -5.497 6.839 2.339 1.00 0.00 C ATOM 808 CG GLU A 54 -4.763 6.824 3.684 1.00 0.00 C ATOM 809 CD GLU A 54 -4.968 8.110 4.485 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.315 9.145 3.869 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.771 8.049 5.719 1.00 0.00 O ATOM 0 H GLU A 54 -7.539 4.867 2.678 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.312 7.774 3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.219 5.951 1.771 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.167 7.703 1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.111 5.975 4.273 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.697 6.676 3.510 1.00 0.00 H new ATOM 818 N ILE A 55 -8.681 6.143 0.836 1.00 0.00 N ATOM 819 CA ILE A 55 -9.314 6.090 -0.472 1.00 0.00 C ATOM 820 C ILE A 55 -10.049 7.401 -0.769 1.00 0.00 C ATOM 821 O ILE A 55 -10.549 8.059 0.142 1.00 0.00 O ATOM 822 CB ILE A 55 -10.232 4.866 -0.544 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.751 4.684 -1.973 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.386 4.990 0.460 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.499 3.359 -2.136 1.00 0.00 C ATOM 0 H ILE A 55 -9.083 5.503 1.520 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.556 5.980 -1.248 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.659 3.979 -0.274 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.414 5.511 -2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.915 4.719 -2.672 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -12.025 4.109 0.391 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.983 5.068 1.470 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.971 5.881 0.234 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.853 3.265 -3.163 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.828 2.532 -1.906 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.350 3.336 -1.456 1.00 0.00 H new ATOM 837 N GLY A 56 -10.114 7.785 -2.047 1.00 0.00 N ATOM 838 CA GLY A 56 -10.719 9.045 -2.460 1.00 0.00 C ATOM 839 C GLY A 56 -12.243 8.993 -2.545 1.00 0.00 C ATOM 840 O GLY A 56 -12.878 10.034 -2.711 1.00 0.00 O ATOM 0 H GLY A 56 -9.748 7.229 -2.820 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.429 9.825 -1.756 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.319 9.329 -3.433 1.00 0.00 H new ATOM 844 N THR A 57 -12.841 7.804 -2.430 1.00 0.00 N ATOM 845 CA THR A 57 -14.287 7.646 -2.524 1.00 0.00 C ATOM 846 C THR A 57 -14.760 6.428 -1.736 1.00 0.00 C ATOM 847 O THR A 57 -13.968 5.541 -1.418 1.00 0.00 O ATOM 848 CB THR A 57 -14.708 7.534 -3.992 1.00 0.00 C ATOM 849 OG1 THR A 57 -16.116 7.500 -4.077 1.00 0.00 O ATOM 850 CG2 THR A 57 -14.139 6.276 -4.646 1.00 0.00 C ATOM 0 H THR A 57 -12.337 6.932 -2.270 1.00 0.00 H new ATOM 0 HA THR A 57 -14.757 8.527 -2.088 1.00 0.00 H new ATOM 0 HB THR A 57 -14.315 8.403 -4.520 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.396 6.689 -4.551 1.00 0.00 H new ATOM 0 HG21 THR A 57 -14.459 6.231 -5.687 1.00 0.00 H new ATOM 0 HG22 THR A 57 -13.050 6.304 -4.602 1.00 0.00 H new ATOM 0 HG23 THR A 57 -14.501 5.395 -4.116 1.00 0.00 H new ATOM 858 N PHE A 58 -16.057 6.387 -1.424 1.00 0.00 N ATOM 859 CA PHE A 58 -16.666 5.317 -0.649 1.00 0.00 C ATOM 860 C PHE A 58 -17.848 4.703 -1.393 1.00 0.00 C ATOM 861 O PHE A 58 -18.571 3.870 -0.847 1.00 0.00 O ATOM 862 CB PHE A 58 -17.077 5.879 0.704 1.00 0.00 C ATOM 863 CG PHE A 58 -15.873 6.385 1.460 1.00 0.00 C ATOM 864 CD1 PHE A 58 -15.117 5.494 2.233 1.00 0.00 C ATOM 865 CD2 PHE A 58 -15.504 7.732 1.366 1.00 0.00 C ATOM 866 CE1 PHE A 58 -13.982 5.952 2.912 1.00 0.00 C ATOM 867 CE2 PHE A 58 -14.371 8.190 2.053 1.00 0.00 C ATOM 868 CZ PHE A 58 -13.608 7.301 2.825 1.00 0.00 C ATOM 0 H PHE A 58 -16.719 7.109 -1.709 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.948 4.511 -0.498 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.792 6.690 0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.580 5.107 1.286 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.409 4.457 2.305 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -16.089 8.415 0.768 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -13.394 5.266 3.503 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -14.085 9.229 1.988 1.00 0.00 H new ATOM 0 HZ PHE A 58 -12.734 7.655 3.352 1.00 0.00 H new ATOM 878 N THR A 59 -18.043 5.120 -2.648 1.00 0.00 N ATOM 879 CA THR A 59 -19.123 4.642 -3.499 1.00 0.00 C ATOM 880 C THR A 59 -18.633 4.442 -4.931 1.00 0.00 C ATOM 881 O THR A 59 -17.537 4.884 -5.287 1.00 0.00 O ATOM 882 CB THR A 59 -20.300 5.618 -3.430 1.00 0.00 C ATOM 883 OG1 THR A 59 -21.400 5.105 -4.147 1.00 0.00 O ATOM 884 CG2 THR A 59 -19.933 6.988 -3.999 1.00 0.00 C ATOM 0 H THR A 59 -17.443 5.809 -3.102 1.00 0.00 H new ATOM 0 HA THR A 59 -19.465 3.671 -3.140 1.00 0.00 H new ATOM 0 HB THR A 59 -20.560 5.737 -2.378 1.00 0.00 H new ATOM 0 HG1 THR A 59 -22.148 5.736 -4.095 1.00 0.00 H new ATOM 0 HG21 THR A 59 -20.795 7.652 -3.932 1.00 0.00 H new ATOM 0 HG22 THR A 59 -19.105 7.409 -3.429 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.637 6.881 -5.043 1.00 0.00 H new