USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 297 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 GLN : amide:sc= -0.225 K(o=-0.22,f=-1.8!) USER MOD Single : A 15 ASN :FLIP amide:sc= -13.8! C(o=-18!,f=-14!) USER MOD Single : A 19 SER OG : rot -89:sc= 0.15 USER MOD Single : A 20 GLN : amide:sc= -0.0891 X(o=-0.089,f=-0.43) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0.00884 X(o=0.0088,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.0184 USER MOD Single : A 71 MET CE :methyl 153:sc= -6.97! (180deg=-12.7!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -8.12! C(o=-8.1!,f=-11!) USER MOD Single : A 79 HIS : no HE2:sc= -20.9! C(o=-21!,f=-25!) USER MOD Single : A 80 THR OG1 : rot 150:sc= -3.36! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -4.78! C(o=-5.9!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 3.472 2.885 -2.053 1.00 0.00 N ATOM 148 CA LEU A 12 4.779 2.745 -2.675 1.00 0.00 C ATOM 149 C LEU A 12 5.643 3.940 -2.347 1.00 0.00 C ATOM 150 O LEU A 12 5.218 5.086 -2.494 1.00 0.00 O ATOM 151 CB LEU A 12 4.655 2.626 -4.184 1.00 0.00 C ATOM 152 CG LEU A 12 4.302 1.238 -4.701 1.00 0.00 C ATOM 153 CD1 LEU A 12 2.796 1.054 -4.739 1.00 0.00 C ATOM 154 CD2 LEU A 12 4.895 1.057 -6.084 1.00 0.00 C ATOM 0 HA LEU A 12 5.238 1.837 -2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.894 3.327 -4.526 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.598 2.935 -4.635 1.00 0.00 H new ATOM 0 HG LEU A 12 4.716 0.485 -4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.561 0.057 -5.111 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.390 1.172 -3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.355 1.801 -5.399 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.646 0.065 -6.460 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.488 1.812 -6.756 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.979 1.164 -6.032 1.00 0.00 H new ATOM 166 N GLN A 13 6.858 3.678 -1.907 1.00 0.00 N ATOM 167 CA GLN A 13 7.765 4.751 -1.572 1.00 0.00 C ATOM 168 C GLN A 13 9.123 4.512 -2.173 1.00 0.00 C ATOM 169 O GLN A 13 10.126 4.355 -1.480 1.00 0.00 O ATOM 170 CB GLN A 13 7.855 4.922 -0.081 1.00 0.00 C ATOM 171 CG GLN A 13 6.508 4.767 0.597 1.00 0.00 C ATOM 172 CD GLN A 13 6.168 5.919 1.522 1.00 0.00 C ATOM 173 OE1 GLN A 13 7.041 6.689 1.923 1.00 0.00 O ATOM 174 NE2 GLN A 13 4.889 6.041 1.865 1.00 0.00 N ATOM 0 H GLN A 13 7.235 2.739 -1.775 1.00 0.00 H new ATOM 0 HA GLN A 13 7.372 5.676 -1.995 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.551 4.188 0.326 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.262 5.907 0.146 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.733 4.680 -0.165 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.500 3.838 1.167 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.200 5.379 1.508 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.597 6.797 2.485 1.00 0.00 H new ATOM 183 N GLU A 14 9.098 4.484 -3.479 1.00 0.00 N ATOM 184 CA GLU A 14 10.274 4.264 -4.312 1.00 0.00 C ATOM 185 C GLU A 14 11.494 3.884 -3.498 1.00 0.00 C ATOM 186 O GLU A 14 11.895 4.576 -2.562 1.00 0.00 O ATOM 187 CB GLU A 14 10.589 5.493 -5.156 1.00 0.00 C ATOM 188 CG GLU A 14 11.551 5.211 -6.301 1.00 0.00 C ATOM 189 CD GLU A 14 12.367 6.429 -6.687 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.782 7.386 -7.237 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.591 6.428 -6.437 1.00 0.00 O ATOM 0 H GLU A 14 8.242 4.616 -4.017 1.00 0.00 H new ATOM 0 HA GLU A 14 10.031 3.428 -4.968 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.660 5.893 -5.562 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.015 6.265 -4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.224 4.403 -6.015 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.988 4.865 -7.168 1.00 0.00 H new ATOM 198 N ASN A 15 12.078 2.776 -3.889 1.00 0.00 N ATOM 199 CA ASN A 15 13.263 2.244 -3.247 1.00 0.00 C ATOM 200 C ASN A 15 14.385 3.269 -3.215 1.00 0.00 C ATOM 201 O ASN A 15 14.974 3.587 -4.248 1.00 0.00 O ATOM 202 CB ASN A 15 13.730 1.009 -3.992 1.00 0.00 C ATOM 203 CG ASN A 15 13.944 -0.177 -3.084 1.00 0.00 C ATOM 204 OD1 ASN A 15 14.339 -1.293 -3.675 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 13.760 -0.092 -1.870 1.00 0.00 N flip ATOM 0 H ASN A 15 11.743 2.211 -4.669 1.00 0.00 H new ATOM 0 HA ASN A 15 13.006 1.989 -2.219 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.994 0.750 -4.753 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.661 1.235 -4.512 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.455 0.791 -1.461 1.00 0.00 H new ATOM 0 HD22 ASN A 15 13.912 -0.905 -1.273 1.00 0.00 H new ATOM 212 N PRO A 16 14.715 3.787 -2.028 1.00 0.00 N ATOM 213 CA PRO A 16 15.790 4.760 -1.877 1.00 0.00 C ATOM 214 C PRO A 16 17.153 4.082 -1.915 1.00 0.00 C ATOM 215 O PRO A 16 18.144 4.611 -1.411 1.00 0.00 O ATOM 216 CB PRO A 16 15.520 5.368 -0.503 1.00 0.00 C ATOM 217 CG PRO A 16 14.844 4.282 0.264 1.00 0.00 C ATOM 218 CD PRO A 16 14.081 3.453 -0.740 1.00 0.00 C ATOM 0 HA PRO A 16 15.810 5.500 -2.677 1.00 0.00 H new ATOM 0 HB2 PRO A 16 16.446 5.678 -0.018 1.00 0.00 H new ATOM 0 HB3 PRO A 16 14.888 6.253 -0.578 1.00 0.00 H new ATOM 0 HG2 PRO A 16 15.574 3.671 0.795 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.171 4.699 1.013 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.158 2.388 -0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.020 3.702 -0.740 1.00 0.00 H new ATOM 226 N PHE A 17 17.182 2.902 -2.523 1.00 0.00 N ATOM 227 CA PHE A 17 18.399 2.119 -2.651 1.00 0.00 C ATOM 228 C PHE A 17 18.608 1.716 -4.098 1.00 0.00 C ATOM 229 O PHE A 17 19.631 2.023 -4.708 1.00 0.00 O ATOM 230 CB PHE A 17 18.304 0.857 -1.801 1.00 0.00 C ATOM 231 CG PHE A 17 19.568 0.054 -1.793 1.00 0.00 C ATOM 232 CD1 PHE A 17 19.922 -0.715 -2.890 1.00 0.00 C ATOM 233 CD2 PHE A 17 20.402 0.072 -0.691 1.00 0.00 C ATOM 234 CE1 PHE A 17 21.091 -1.453 -2.884 1.00 0.00 C ATOM 235 CE2 PHE A 17 21.571 -0.664 -0.677 1.00 0.00 C ATOM 236 CZ PHE A 17 21.916 -1.428 -1.775 1.00 0.00 C ATOM 0 H PHE A 17 16.361 2.464 -2.940 1.00 0.00 H new ATOM 0 HA PHE A 17 19.237 2.728 -2.312 1.00 0.00 H new ATOM 0 HB2 PHE A 17 18.051 1.134 -0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.489 0.236 -2.174 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.279 -0.738 -3.757 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.137 0.669 0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 17 21.359 -2.048 -3.744 1.00 0.00 H new ATOM 0 HE2 PHE A 17 22.214 -0.642 0.191 1.00 0.00 H new ATOM 0 HZ PHE A 17 22.829 -2.005 -1.767 1.00 0.00 H new ATOM 246 N PHE A 18 17.615 1.022 -4.636 1.00 0.00 N ATOM 247 CA PHE A 18 17.662 0.562 -6.011 1.00 0.00 C ATOM 248 C PHE A 18 17.536 1.740 -6.963 1.00 0.00 C ATOM 249 O PHE A 18 17.991 1.685 -8.103 1.00 0.00 O ATOM 250 CB PHE A 18 16.546 -0.448 -6.270 1.00 0.00 C ATOM 251 CG PHE A 18 16.924 -1.514 -7.255 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.482 -1.173 -8.472 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.726 -2.851 -6.961 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.838 -2.146 -9.385 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.080 -3.832 -7.870 1.00 0.00 C ATOM 256 CZ PHE A 18 17.637 -3.478 -9.083 1.00 0.00 C ATOM 0 H PHE A 18 16.764 0.766 -4.136 1.00 0.00 H new ATOM 0 HA PHE A 18 18.621 0.074 -6.183 1.00 0.00 H new ATOM 0 HB2 PHE A 18 16.265 -0.918 -5.327 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.666 0.080 -6.637 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.642 -0.132 -8.712 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.291 -3.132 -6.013 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.273 -1.866 -10.333 1.00 0.00 H new ATOM 0 HE2 PHE A 18 16.921 -4.873 -7.631 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.915 -4.242 -9.794 1.00 0.00 H new ATOM 266 N SER A 19 16.925 2.815 -6.485 1.00 0.00 N ATOM 267 CA SER A 19 16.756 4.003 -7.301 1.00 0.00 C ATOM 268 C SER A 19 18.009 4.263 -8.122 1.00 0.00 C ATOM 269 O SER A 19 18.986 4.827 -7.629 1.00 0.00 O ATOM 270 CB SER A 19 16.438 5.214 -6.431 1.00 0.00 C ATOM 271 OG SER A 19 17.250 5.242 -5.269 1.00 0.00 O ATOM 0 H SER A 19 16.541 2.887 -5.543 1.00 0.00 H new ATOM 0 HA SER A 19 15.919 3.835 -7.979 1.00 0.00 H new ATOM 0 HB2 SER A 19 16.591 6.127 -7.006 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.387 5.191 -6.142 1.00 0.00 H new ATOM 0 HG SER A 19 16.806 4.748 -4.548 1.00 0.00 H new ATOM 277 N GLN A 20 17.968 3.845 -9.376 1.00 0.00 N ATOM 278 CA GLN A 20 19.098 4.024 -10.283 1.00 0.00 C ATOM 279 C GLN A 20 18.695 4.871 -11.483 1.00 0.00 C ATOM 280 O GLN A 20 17.510 5.051 -11.757 1.00 0.00 O ATOM 281 CB GLN A 20 19.626 2.669 -10.763 1.00 0.00 C ATOM 282 CG GLN A 20 20.004 1.721 -9.634 1.00 0.00 C ATOM 283 CD GLN A 20 21.323 1.014 -9.877 1.00 0.00 C ATOM 284 OE1 GLN A 20 22.298 1.625 -10.314 1.00 0.00 O ATOM 285 NE2 GLN A 20 21.360 -0.285 -9.593 1.00 0.00 N ATOM 0 H GLN A 20 17.163 3.377 -9.794 1.00 0.00 H new ATOM 0 HA GLN A 20 19.888 4.538 -9.736 1.00 0.00 H new ATOM 0 HB2 GLN A 20 18.867 2.194 -11.385 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.499 2.833 -11.395 1.00 0.00 H new ATOM 0 HG2 GLN A 20 20.064 2.281 -8.701 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.216 0.978 -9.511 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.528 -0.752 -9.232 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.220 -0.814 -9.736 1.00 0.00 H new ATOM 294 N PRO A 21 19.683 5.402 -12.217 1.00 0.00 N ATOM 295 CA PRO A 21 19.429 6.233 -13.397 1.00 0.00 C ATOM 296 C PRO A 21 18.637 5.484 -14.462 1.00 0.00 C ATOM 297 O PRO A 21 19.145 5.206 -15.549 1.00 0.00 O ATOM 298 CB PRO A 21 20.832 6.573 -13.911 1.00 0.00 C ATOM 299 CG PRO A 21 21.735 6.356 -12.745 1.00 0.00 C ATOM 300 CD PRO A 21 21.121 5.235 -11.957 1.00 0.00 C ATOM 0 HA PRO A 21 18.831 7.112 -13.156 1.00 0.00 H new ATOM 0 HB2 PRO A 21 21.110 5.935 -14.749 1.00 0.00 H new ATOM 0 HB3 PRO A 21 20.884 7.603 -14.264 1.00 0.00 H new ATOM 0 HG2 PRO A 21 22.742 6.098 -13.073 1.00 0.00 H new ATOM 0 HG3 PRO A 21 21.818 7.259 -12.141 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.482 4.262 -12.290 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.352 5.314 -10.895 1.00 0.00 H new ATOM 308 N GLY A 22 17.388 5.157 -14.141 1.00 0.00 N ATOM 309 CA GLY A 22 16.544 4.440 -15.078 1.00 0.00 C ATOM 310 C GLY A 22 15.652 3.417 -14.401 1.00 0.00 C ATOM 311 O GLY A 22 14.857 2.748 -15.061 1.00 0.00 O ATOM 0 H GLY A 22 16.946 5.376 -13.248 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.924 5.153 -15.621 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.171 3.938 -15.814 1.00 0.00 H new ATOM 315 N ALA A 23 15.782 3.290 -13.084 1.00 0.00 N ATOM 316 CA ALA A 23 14.978 2.335 -12.331 1.00 0.00 C ATOM 317 C ALA A 23 14.882 2.728 -10.874 1.00 0.00 C ATOM 318 O ALA A 23 15.835 2.607 -10.105 1.00 0.00 O ATOM 319 CB ALA A 23 15.549 0.936 -12.477 1.00 0.00 C ATOM 0 H ALA A 23 16.434 3.834 -12.519 1.00 0.00 H new ATOM 0 HA ALA A 23 13.968 2.343 -12.741 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.939 0.233 -11.910 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.548 0.651 -13.529 1.00 0.00 H new ATOM 0 HB3 ALA A 23 16.571 0.919 -12.097 1.00 0.00 H new ATOM 325 N PRO A 24 13.713 3.241 -10.500 1.00 0.00 N ATOM 326 CA PRO A 24 13.413 3.713 -9.174 1.00 0.00 C ATOM 327 C PRO A 24 12.503 2.776 -8.399 1.00 0.00 C ATOM 328 O PRO A 24 11.340 3.088 -8.150 1.00 0.00 O ATOM 329 CB PRO A 24 12.695 5.013 -9.514 1.00 0.00 C ATOM 330 CG PRO A 24 11.990 4.739 -10.818 1.00 0.00 C ATOM 331 CD PRO A 24 12.563 3.459 -11.370 1.00 0.00 C ATOM 0 HA PRO A 24 14.288 3.806 -8.530 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.987 5.289 -8.733 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.399 5.839 -9.612 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.915 4.645 -10.663 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.140 5.561 -11.517 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.850 2.637 -11.317 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.856 3.560 -12.415 1.00 0.00 H new ATOM 339 N ILE A 25 13.048 1.629 -8.026 1.00 0.00 N ATOM 340 CA ILE A 25 12.331 0.629 -7.281 1.00 0.00 C ATOM 341 C ILE A 25 11.379 1.217 -6.250 1.00 0.00 C ATOM 342 O ILE A 25 11.151 2.423 -6.216 1.00 0.00 O ATOM 343 CB ILE A 25 13.345 -0.307 -6.640 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.040 -1.033 -7.760 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.659 -1.300 -5.732 1.00 0.00 C ATOM 346 CD1 ILE A 25 13.031 -1.646 -8.693 1.00 0.00 C ATOM 0 H ILE A 25 14.012 1.372 -8.239 1.00 0.00 H new ATOM 0 HA ILE A 25 11.692 0.076 -7.970 1.00 0.00 H new ATOM 0 HB ILE A 25 14.053 0.257 -6.033 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.679 -0.341 -8.309 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.687 -1.810 -7.352 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.403 -1.959 -5.285 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.127 -0.766 -4.945 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.951 -1.893 -6.310 1.00 0.00 H new ATOM 0 HD11 ILE A 25 13.549 -2.167 -9.498 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.410 -2.353 -8.143 1.00 0.00 H new ATOM 0 HD13 ILE A 25 12.402 -0.862 -9.115 1.00 0.00 H new ATOM 358 N LEU A 26 10.755 0.343 -5.465 1.00 0.00 N ATOM 359 CA LEU A 26 9.749 0.766 -4.512 1.00 0.00 C ATOM 360 C LEU A 26 9.658 -0.104 -3.286 1.00 0.00 C ATOM 361 O LEU A 26 10.571 -0.840 -2.932 1.00 0.00 O ATOM 362 CB LEU A 26 8.439 0.698 -5.249 1.00 0.00 C ATOM 363 CG LEU A 26 8.653 0.488 -6.733 1.00 0.00 C ATOM 364 CD1 LEU A 26 7.494 -0.254 -7.360 1.00 0.00 C ATOM 365 CD2 LEU A 26 8.891 1.816 -7.433 1.00 0.00 C ATOM 0 H LEU A 26 10.933 -0.661 -5.475 1.00 0.00 H new ATOM 0 HA LEU A 26 10.006 1.761 -4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.835 -0.116 -4.848 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.880 1.619 -5.087 1.00 0.00 H new ATOM 0 HG LEU A 26 9.542 -0.130 -6.857 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.681 -0.387 -8.426 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.387 -1.229 -6.886 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.577 0.319 -7.221 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.043 1.644 -8.499 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.026 2.463 -7.290 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.776 2.295 -7.014 1.00 0.00 H new ATOM 377 N GLN A 27 8.512 0.013 -2.658 1.00 0.00 N ATOM 378 CA GLN A 27 8.204 -0.746 -1.452 1.00 0.00 C ATOM 379 C GLN A 27 7.109 -0.060 -0.645 1.00 0.00 C ATOM 380 O GLN A 27 7.383 0.689 0.293 1.00 0.00 O ATOM 381 CB GLN A 27 9.462 -0.935 -0.604 1.00 0.00 C ATOM 382 CG GLN A 27 9.180 -1.400 0.816 1.00 0.00 C ATOM 383 CD GLN A 27 10.445 -1.573 1.637 1.00 0.00 C ATOM 384 OE1 GLN A 27 11.399 -0.808 1.498 1.00 0.00 O ATOM 385 NE2 GLN A 27 10.455 -2.583 2.499 1.00 0.00 N ATOM 0 H GLN A 27 7.762 0.634 -2.962 1.00 0.00 H new ATOM 0 HA GLN A 27 7.838 -1.729 -1.750 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.112 -1.661 -1.092 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.008 0.007 -0.566 1.00 0.00 H new ATOM 0 HG2 GLN A 27 8.528 -0.678 1.308 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.640 -2.346 0.784 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.641 -3.192 2.580 1.00 0.00 H new ATOM 0 HE22 GLN A 27 11.277 -2.750 3.080 1.00 0.00 H new ATOM 394 N CYS A 28 5.864 -0.319 -1.030 1.00 0.00 N ATOM 395 CA CYS A 28 4.714 0.271 -0.360 1.00 0.00 C ATOM 396 C CYS A 28 5.007 0.473 1.124 1.00 0.00 C ATOM 397 O CYS A 28 4.810 -0.436 1.930 1.00 0.00 O ATOM 398 CB CYS A 28 3.476 -0.612 -0.520 1.00 0.00 C ATOM 399 SG CYS A 28 2.078 0.221 -1.339 1.00 0.00 S ATOM 0 H CYS A 28 5.626 -0.937 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 28 4.518 1.238 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.745 -1.498 -1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.156 -0.955 0.464 1.00 0.00 H new ATOM 892 N VAL A 61 -0.544 -4.662 0.014 1.00 0.00 N ATOM 893 CA VAL A 61 0.218 -5.751 -0.577 1.00 0.00 C ATOM 894 C VAL A 61 0.309 -5.586 -2.087 1.00 0.00 C ATOM 895 O VAL A 61 -0.283 -6.359 -2.837 1.00 0.00 O ATOM 896 CB VAL A 61 -0.421 -7.116 -0.255 1.00 0.00 C ATOM 897 CG1 VAL A 61 -1.867 -7.154 -0.726 1.00 0.00 C ATOM 898 CG2 VAL A 61 0.381 -8.249 -0.879 1.00 0.00 C ATOM 0 HA VAL A 61 1.219 -5.718 -0.147 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.411 -7.251 0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.301 -8.126 -0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.434 -6.371 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.903 -6.993 -1.803 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.089 -9.203 -0.638 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.410 -8.121 -1.961 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.397 -8.235 -0.485 1.00 0.00 H new ATOM 908 N ALA A 62 1.048 -4.563 -2.518 1.00 0.00 N ATOM 909 CA ALA A 62 1.223 -4.270 -3.938 1.00 0.00 C ATOM 910 C ALA A 62 0.295 -5.113 -4.803 1.00 0.00 C ATOM 911 O ALA A 62 0.497 -6.318 -4.954 1.00 0.00 O ATOM 912 CB ALA A 62 2.670 -4.485 -4.348 1.00 0.00 C ATOM 0 H ALA A 62 1.538 -3.919 -1.897 1.00 0.00 H new ATOM 0 HA ALA A 62 0.962 -3.223 -4.095 1.00 0.00 H new ATOM 0 HB1 ALA A 62 2.784 -4.263 -5.409 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.315 -3.825 -3.767 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.951 -5.522 -4.162 1.00 0.00 H new ATOM 918 N LYS A 63 -0.714 -4.471 -5.380 1.00 0.00 N ATOM 919 CA LYS A 63 -1.659 -5.161 -6.235 1.00 0.00 C ATOM 920 C LYS A 63 -0.911 -5.859 -7.347 1.00 0.00 C ATOM 921 O LYS A 63 -1.313 -6.919 -7.827 1.00 0.00 O ATOM 922 CB LYS A 63 -2.658 -4.173 -6.826 1.00 0.00 C ATOM 923 CG LYS A 63 -3.927 -4.838 -7.308 1.00 0.00 C ATOM 924 CD LYS A 63 -4.814 -3.870 -8.074 1.00 0.00 C ATOM 925 CE LYS A 63 -6.267 -3.989 -7.645 1.00 0.00 C ATOM 926 NZ LYS A 63 -7.128 -4.517 -8.739 1.00 0.00 N ATOM 0 H LYS A 63 -0.895 -3.473 -5.268 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.205 -5.896 -5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.909 -3.424 -6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -2.191 -3.646 -7.658 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -3.674 -5.684 -7.948 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.476 -5.237 -6.455 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.467 -2.850 -7.910 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.732 -4.067 -9.143 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.337 -4.647 -6.779 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.635 -3.011 -7.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.111 -4.583 -8.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.082 -3.876 -9.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.793 -5.461 -9.019 1.00 0.00 H new ATOM 940 N SER A 64 0.196 -5.251 -7.733 1.00 0.00 N ATOM 941 CA SER A 64 1.046 -5.787 -8.772 1.00 0.00 C ATOM 942 C SER A 64 2.494 -5.426 -8.468 1.00 0.00 C ATOM 943 O SER A 64 2.808 -4.261 -8.233 1.00 0.00 O ATOM 944 CB SER A 64 0.638 -5.242 -10.141 1.00 0.00 C ATOM 945 OG SER A 64 -0.230 -6.141 -10.812 1.00 0.00 O ATOM 0 H SER A 64 0.528 -4.373 -7.334 1.00 0.00 H new ATOM 0 HA SER A 64 0.938 -6.871 -8.798 1.00 0.00 H new ATOM 0 HB2 SER A 64 0.144 -4.278 -10.019 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.528 -5.070 -10.747 1.00 0.00 H new ATOM 0 HG SER A 64 -0.477 -5.768 -11.684 1.00 0.00 H new ATOM 951 N TYR A 65 3.371 -6.419 -8.446 1.00 0.00 N ATOM 952 CA TYR A 65 4.776 -6.172 -8.136 1.00 0.00 C ATOM 953 C TYR A 65 5.675 -6.406 -9.332 1.00 0.00 C ATOM 954 O TYR A 65 5.335 -7.152 -10.250 1.00 0.00 O ATOM 955 CB TYR A 65 5.241 -7.079 -6.993 1.00 0.00 C ATOM 956 CG TYR A 65 4.565 -8.431 -6.962 1.00 0.00 C ATOM 957 CD1 TYR A 65 3.203 -8.544 -6.710 1.00 0.00 C ATOM 958 CD2 TYR A 65 5.291 -9.595 -7.180 1.00 0.00 C ATOM 959 CE1 TYR A 65 2.585 -9.780 -6.677 1.00 0.00 C ATOM 960 CE2 TYR A 65 4.680 -10.833 -7.148 1.00 0.00 C ATOM 961 CZ TYR A 65 3.328 -10.920 -6.897 1.00 0.00 C ATOM 962 OH TYR A 65 2.716 -12.152 -6.864 1.00 0.00 O ATOM 0 H TYR A 65 3.141 -7.394 -8.637 1.00 0.00 H new ATOM 0 HA TYR A 65 4.851 -5.125 -7.844 1.00 0.00 H new ATOM 0 HB2 TYR A 65 6.318 -7.225 -7.075 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.060 -6.572 -6.045 1.00 0.00 H new ATOM 0 HD1 TYR A 65 2.618 -7.652 -6.537 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.351 -9.531 -7.378 1.00 0.00 H new ATOM 0 HE1 TYR A 65 1.526 -9.852 -6.480 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.259 -11.729 -7.319 1.00 0.00 H new ATOM 0 HH TYR A 65 3.379 -12.852 -7.040 1.00 0.00 H new ATOM 972 N ASN A 66 6.854 -5.800 -9.283 1.00 0.00 N ATOM 973 CA ASN A 66 7.841 -5.986 -10.339 1.00 0.00 C ATOM 974 C ASN A 66 9.151 -6.347 -9.692 1.00 0.00 C ATOM 975 O ASN A 66 10.239 -6.090 -10.207 1.00 0.00 O ATOM 976 CB ASN A 66 7.981 -4.744 -11.205 1.00 0.00 C ATOM 977 CG ASN A 66 7.971 -5.066 -12.687 1.00 0.00 C ATOM 978 OD1 ASN A 66 7.088 -4.628 -13.424 1.00 0.00 O ATOM 979 ND2 ASN A 66 8.959 -5.836 -13.130 1.00 0.00 N ATOM 0 H ASN A 66 7.149 -5.180 -8.529 1.00 0.00 H new ATOM 0 HA ASN A 66 7.517 -6.787 -11.004 1.00 0.00 H new ATOM 0 HB2 ASN A 66 7.167 -4.055 -10.981 1.00 0.00 H new ATOM 0 HB3 ASN A 66 8.910 -4.232 -10.954 1.00 0.00 H new ATOM 0 HD21 ASN A 66 9.007 -6.087 -14.118 1.00 0.00 H new ATOM 0 HD22 ASN A 66 9.670 -6.177 -12.482 1.00 0.00 H new ATOM 986 N ARG A 67 8.980 -6.953 -8.541 1.00 0.00 N ATOM 987 CA ARG A 67 10.062 -7.416 -7.690 1.00 0.00 C ATOM 988 C ARG A 67 11.431 -7.212 -8.319 1.00 0.00 C ATOM 989 O ARG A 67 11.695 -7.640 -9.442 1.00 0.00 O ATOM 990 CB ARG A 67 9.840 -8.883 -7.353 1.00 0.00 C ATOM 991 CG ARG A 67 10.062 -9.215 -5.890 1.00 0.00 C ATOM 992 CD ARG A 67 10.918 -10.460 -5.734 1.00 0.00 C ATOM 993 NE ARG A 67 10.375 -11.592 -6.480 1.00 0.00 N ATOM 994 CZ ARG A 67 9.324 -12.299 -6.080 1.00 0.00 C ATOM 995 NH1 ARG A 67 8.711 -11.991 -4.947 1.00 0.00 N ATOM 996 NH2 ARG A 67 8.885 -13.316 -6.812 1.00 0.00 N ATOM 0 H ARG A 67 8.056 -7.146 -8.154 1.00 0.00 H new ATOM 0 HA ARG A 67 10.051 -6.818 -6.779 1.00 0.00 H new ATOM 0 HB2 ARG A 67 8.822 -9.159 -7.628 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.511 -9.491 -7.960 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.545 -8.374 -5.392 1.00 0.00 H new ATOM 0 HG3 ARG A 67 9.101 -9.367 -5.399 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.930 -10.250 -6.079 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.989 -10.722 -4.678 1.00 0.00 H new ATOM 0 HE ARG A 67 10.827 -11.854 -7.356 1.00 0.00 H new ATOM 0 HH11 ARG A 67 9.046 -11.211 -4.382 1.00 0.00 H new ATOM 0 HH12 ARG A 67 7.904 -12.534 -4.640 1.00 0.00 H new ATOM 0 HH21 ARG A 67 9.355 -13.557 -7.685 1.00 0.00 H new ATOM 0 HH22 ARG A 67 8.078 -13.857 -6.502 1.00 0.00 H new ATOM 1010 N VAL A 68 12.294 -6.557 -7.559 1.00 0.00 N ATOM 1011 CA VAL A 68 13.657 -6.272 -7.985 1.00 0.00 C ATOM 1012 C VAL A 68 14.631 -6.510 -6.838 1.00 0.00 C ATOM 1013 O VAL A 68 15.427 -5.638 -6.495 1.00 0.00 O ATOM 1014 CB VAL A 68 13.813 -4.813 -8.460 1.00 0.00 C ATOM 1015 CG1 VAL A 68 12.737 -4.438 -9.471 1.00 0.00 C ATOM 1016 CG2 VAL A 68 13.784 -3.865 -7.271 1.00 0.00 C ATOM 0 H VAL A 68 12.070 -6.207 -6.628 1.00 0.00 H new ATOM 0 HA VAL A 68 13.877 -6.942 -8.816 1.00 0.00 H new ATOM 0 HB VAL A 68 14.779 -4.724 -8.958 1.00 0.00 H new ATOM 0 HG11 VAL A 68 12.877 -3.403 -9.784 1.00 0.00 H new ATOM 0 HG12 VAL A 68 12.809 -5.093 -10.339 1.00 0.00 H new ATOM 0 HG13 VAL A 68 11.754 -4.549 -9.014 1.00 0.00 H new ATOM 0 HG21 VAL A 68 13.895 -2.839 -7.621 1.00 0.00 H new ATOM 0 HG22 VAL A 68 12.834 -3.969 -6.746 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.602 -4.107 -6.592 1.00 0.00 H new ATOM 1026 N THR A 69 14.546 -7.687 -6.238 1.00 0.00 N ATOM 1027 CA THR A 69 15.401 -8.037 -5.114 1.00 0.00 C ATOM 1028 C THR A 69 16.711 -7.258 -5.139 1.00 0.00 C ATOM 1029 O THR A 69 17.497 -7.362 -6.082 1.00 0.00 O ATOM 1030 CB THR A 69 15.695 -9.532 -5.100 1.00 0.00 C ATOM 1031 OG1 THR A 69 14.544 -10.268 -4.721 1.00 0.00 O ATOM 1032 CG2 THR A 69 16.810 -9.893 -4.147 1.00 0.00 C ATOM 0 H THR A 69 13.891 -8.419 -6.512 1.00 0.00 H new ATOM 0 HA THR A 69 14.860 -7.770 -4.206 1.00 0.00 H new ATOM 0 HB THR A 69 15.999 -9.787 -6.115 1.00 0.00 H new ATOM 0 HG1 THR A 69 14.754 -11.225 -4.720 1.00 0.00 H new ATOM 0 HG21 THR A 69 16.979 -10.969 -4.176 1.00 0.00 H new ATOM 0 HG22 THR A 69 17.722 -9.374 -4.441 1.00 0.00 H new ATOM 0 HG23 THR A 69 16.534 -9.596 -3.135 1.00 0.00 H new ATOM 1040 N VAL A 70 16.929 -6.480 -4.091 1.00 0.00 N ATOM 1041 CA VAL A 70 18.138 -5.668 -3.961 1.00 0.00 C ATOM 1042 C VAL A 70 18.960 -6.072 -2.744 1.00 0.00 C ATOM 1043 O VAL A 70 18.708 -7.096 -2.110 1.00 0.00 O ATOM 1044 CB VAL A 70 17.807 -4.168 -3.843 1.00 0.00 C ATOM 1045 CG1 VAL A 70 18.523 -3.378 -4.927 1.00 0.00 C ATOM 1046 CG2 VAL A 70 16.303 -3.941 -3.904 1.00 0.00 C ATOM 0 H VAL A 70 16.280 -6.390 -3.309 1.00 0.00 H new ATOM 0 HA VAL A 70 18.717 -5.844 -4.868 1.00 0.00 H new ATOM 0 HB VAL A 70 18.160 -3.812 -2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 70 18.278 -2.321 -4.829 1.00 0.00 H new ATOM 0 HG12 VAL A 70 19.600 -3.512 -4.824 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.205 -3.734 -5.907 1.00 0.00 H new ATOM 0 HG21 VAL A 70 16.092 -2.875 -3.819 1.00 0.00 H new ATOM 0 HG22 VAL A 70 15.917 -4.312 -4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 70 15.821 -4.473 -3.084 1.00 0.00 H new ATOM 1056 N MET A 71 19.947 -5.244 -2.434 1.00 0.00 N ATOM 1057 CA MET A 71 20.834 -5.475 -1.296 1.00 0.00 C ATOM 1058 C MET A 71 21.154 -6.953 -1.129 1.00 0.00 C ATOM 1059 O MET A 71 21.405 -7.662 -2.104 1.00 0.00 O ATOM 1060 CB MET A 71 20.206 -4.944 -0.008 1.00 0.00 C ATOM 1061 CG MET A 71 19.287 -3.766 -0.230 1.00 0.00 C ATOM 1062 SD MET A 71 19.395 -2.524 1.076 1.00 0.00 S ATOM 1063 CE MET A 71 21.154 -2.511 1.415 1.00 0.00 C ATOM 0 H MET A 71 20.158 -4.396 -2.960 1.00 0.00 H new ATOM 0 HA MET A 71 21.762 -4.940 -1.496 1.00 0.00 H new ATOM 0 HB2 MET A 71 19.646 -5.747 0.472 1.00 0.00 H new ATOM 0 HB3 MET A 71 20.999 -4.652 0.681 1.00 0.00 H new ATOM 0 HG2 MET A 71 19.528 -3.301 -1.186 1.00 0.00 H new ATOM 0 HG3 MET A 71 18.259 -4.123 -0.299 1.00 0.00 H new ATOM 0 HE1 MET A 71 21.443 -1.534 1.803 1.00 0.00 H new ATOM 0 HE2 MET A 71 21.388 -3.278 2.153 1.00 0.00 H new ATOM 0 HE3 MET A 71 21.703 -2.713 0.495 1.00 0.00 H new ATOM 1073 N GLY A 72 21.147 -7.406 0.119 1.00 0.00 N ATOM 1074 CA GLY A 72 21.442 -8.786 0.408 1.00 0.00 C ATOM 1075 C GLY A 72 20.357 -9.735 -0.061 1.00 0.00 C ATOM 1076 O GLY A 72 20.424 -10.937 0.192 1.00 0.00 O ATOM 0 H GLY A 72 20.940 -6.833 0.937 1.00 0.00 H new ATOM 0 HA2 GLY A 72 22.385 -9.057 -0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 72 21.581 -8.905 1.483 1.00 0.00 H new ATOM 1080 N GLY A 73 19.355 -9.197 -0.744 1.00 0.00 N ATOM 1081 CA GLY A 73 18.267 -10.019 -1.234 1.00 0.00 C ATOM 1082 C GLY A 73 16.912 -9.414 -0.936 1.00 0.00 C ATOM 1083 O GLY A 73 15.937 -10.133 -0.717 1.00 0.00 O ATOM 0 H GLY A 73 19.277 -8.205 -0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 73 18.373 -10.155 -2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 73 18.329 -11.008 -0.780 1.00 0.00 H new ATOM 1087 N PHE A 74 16.853 -8.086 -0.930 1.00 0.00 N ATOM 1088 CA PHE A 74 15.611 -7.374 -0.660 1.00 0.00 C ATOM 1089 C PHE A 74 14.522 -7.803 -1.633 1.00 0.00 C ATOM 1090 O PHE A 74 14.773 -8.589 -2.544 1.00 0.00 O ATOM 1091 CB PHE A 74 15.838 -5.863 -0.749 1.00 0.00 C ATOM 1092 CG PHE A 74 16.413 -5.284 0.510 1.00 0.00 C ATOM 1093 CD1 PHE A 74 17.134 -6.084 1.380 1.00 0.00 C ATOM 1094 CD2 PHE A 74 16.231 -3.947 0.829 1.00 0.00 C ATOM 1095 CE1 PHE A 74 17.666 -5.565 2.544 1.00 0.00 C ATOM 1096 CE2 PHE A 74 16.760 -3.422 1.994 1.00 0.00 C ATOM 1097 CZ PHE A 74 17.478 -4.232 2.852 1.00 0.00 C ATOM 0 H PHE A 74 17.654 -7.481 -1.110 1.00 0.00 H new ATOM 0 HA PHE A 74 15.285 -7.622 0.350 1.00 0.00 H new ATOM 0 HB2 PHE A 74 16.510 -5.650 -1.581 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.891 -5.371 -0.970 1.00 0.00 H new ATOM 0 HD1 PHE A 74 17.282 -7.128 1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 74 15.671 -3.309 0.161 1.00 0.00 H new ATOM 0 HE1 PHE A 74 18.228 -6.201 3.212 1.00 0.00 H new ATOM 0 HE2 PHE A 74 16.612 -2.379 2.233 1.00 0.00 H new ATOM 0 HZ PHE A 74 17.892 -3.824 3.762 1.00 0.00 H new ATOM 1107 N LYS A 75 13.314 -7.285 -1.433 1.00 0.00 N ATOM 1108 CA LYS A 75 12.188 -7.620 -2.297 1.00 0.00 C ATOM 1109 C LYS A 75 11.148 -6.506 -2.293 1.00 0.00 C ATOM 1110 O LYS A 75 10.220 -6.509 -1.483 1.00 0.00 O ATOM 1111 CB LYS A 75 11.538 -8.929 -1.850 1.00 0.00 C ATOM 1112 CG LYS A 75 12.380 -10.164 -2.124 1.00 0.00 C ATOM 1113 CD LYS A 75 12.471 -11.058 -0.899 1.00 0.00 C ATOM 1114 CE LYS A 75 11.263 -11.974 -0.793 1.00 0.00 C ATOM 1115 NZ LYS A 75 10.791 -12.109 0.612 1.00 0.00 N ATOM 0 H LYS A 75 13.090 -6.633 -0.681 1.00 0.00 H new ATOM 0 HA LYS A 75 12.571 -7.739 -3.310 1.00 0.00 H new ATOM 0 HB2 LYS A 75 11.331 -8.873 -0.781 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.578 -9.037 -2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 75 11.948 -10.724 -2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 75 13.381 -9.862 -2.431 1.00 0.00 H new ATOM 0 HD2 LYS A 75 13.381 -11.657 -0.950 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.544 -10.443 -0.002 1.00 0.00 H new ATOM 0 HE2 LYS A 75 10.455 -11.583 -1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 75 11.518 -12.958 -1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 9.966 -12.742 0.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 11.553 -12.506 1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 10.524 -11.174 0.980 1.00 0.00 H new ATOM 1129 N VAL A 76 11.306 -5.561 -3.210 1.00 0.00 N ATOM 1130 CA VAL A 76 10.380 -4.439 -3.328 1.00 0.00 C ATOM 1131 C VAL A 76 9.236 -4.797 -4.213 1.00 0.00 C ATOM 1132 O VAL A 76 8.473 -3.930 -4.638 1.00 0.00 O ATOM 1133 CB VAL A 76 11.075 -3.219 -3.959 1.00 0.00 C ATOM 1134 CG1 VAL A 76 12.191 -2.721 -3.057 1.00 0.00 C ATOM 1135 CG2 VAL A 76 11.619 -3.651 -5.309 1.00 0.00 C ATOM 0 H VAL A 76 12.069 -5.548 -3.886 1.00 0.00 H new ATOM 0 HA VAL A 76 10.033 -4.203 -2.322 1.00 0.00 H new ATOM 0 HB VAL A 76 10.371 -2.397 -4.085 1.00 0.00 H new ATOM 0 HG11 VAL A 76 12.673 -1.858 -3.517 1.00 0.00 H new ATOM 0 HG12 VAL A 76 11.777 -2.433 -2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 76 12.925 -3.514 -2.915 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.120 -2.808 -5.786 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.331 -4.465 -5.171 1.00 0.00 H new ATOM 0 HG23 VAL A 76 10.798 -3.990 -5.941 1.00 0.00 H new ATOM 1145 N GLU A 77 9.146 -6.071 -4.515 1.00 0.00 N ATOM 1146 CA GLU A 77 8.106 -6.549 -5.416 1.00 0.00 C ATOM 1147 C GLU A 77 7.764 -5.376 -6.308 1.00 0.00 C ATOM 1148 O GLU A 77 6.604 -5.068 -6.559 1.00 0.00 O ATOM 1149 CB GLU A 77 6.881 -7.008 -4.624 1.00 0.00 C ATOM 1150 CG GLU A 77 7.024 -6.822 -3.123 1.00 0.00 C ATOM 1151 CD GLU A 77 7.808 -7.941 -2.465 1.00 0.00 C ATOM 1152 OE1 GLU A 77 8.077 -8.955 -3.142 1.00 0.00 O ATOM 1153 OE2 GLU A 77 8.154 -7.802 -1.273 1.00 0.00 O ATOM 0 H GLU A 77 9.770 -6.794 -4.158 1.00 0.00 H new ATOM 0 HA GLU A 77 8.440 -7.407 -6.000 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.007 -6.455 -4.969 1.00 0.00 H new ATOM 0 HB3 GLU A 77 6.695 -8.061 -4.835 1.00 0.00 H new ATOM 0 HG2 GLU A 77 7.520 -5.872 -2.925 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.033 -6.765 -2.672 1.00 0.00 H new ATOM 1160 N ASN A 78 8.835 -4.676 -6.689 1.00 0.00 N ATOM 1161 CA ASN A 78 8.749 -3.446 -7.447 1.00 0.00 C ATOM 1162 C ASN A 78 7.299 -3.120 -7.713 1.00 0.00 C ATOM 1163 O ASN A 78 6.787 -3.266 -8.823 1.00 0.00 O ATOM 1164 CB ASN A 78 9.560 -3.463 -8.724 1.00 0.00 C ATOM 1165 CG ASN A 78 9.669 -2.051 -9.237 1.00 0.00 C ATOM 1166 OD1 ASN A 78 10.238 -1.184 -8.575 1.00 0.00 O ATOM 1167 ND2 ASN A 78 9.124 -1.812 -10.407 1.00 0.00 N ATOM 0 H ASN A 78 9.791 -4.958 -6.473 1.00 0.00 H new ATOM 0 HA ASN A 78 9.195 -2.658 -6.840 1.00 0.00 H new ATOM 0 HB2 ASN A 78 10.551 -3.877 -8.538 1.00 0.00 H new ATOM 0 HB3 ASN A 78 9.083 -4.101 -9.468 1.00 0.00 H new ATOM 0 HD21 ASN A 78 9.162 -0.874 -10.805 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.663 -2.565 -10.918 1.00 0.00 H new ATOM 1172 N HIS A 79 6.642 -2.733 -6.638 1.00 0.00 N ATOM 1173 CA HIS A 79 5.229 -2.434 -6.647 1.00 0.00 C ATOM 1174 C HIS A 79 4.788 -1.583 -7.814 1.00 0.00 C ATOM 1175 O HIS A 79 5.154 -0.424 -7.957 1.00 0.00 O ATOM 1176 CB HIS A 79 4.820 -1.808 -5.323 1.00 0.00 C ATOM 1177 CG HIS A 79 5.127 -2.724 -4.200 1.00 0.00 C ATOM 1178 ND1 HIS A 79 4.945 -2.430 -2.875 1.00 0.00 N ATOM 1179 CD2 HIS A 79 5.655 -3.961 -4.250 1.00 0.00 C ATOM 1180 CE1 HIS A 79 5.374 -3.482 -2.163 1.00 0.00 C ATOM 1181 NE2 HIS A 79 5.813 -4.445 -2.955 1.00 0.00 N ATOM 0 H HIS A 79 7.081 -2.617 -5.725 1.00 0.00 H new ATOM 0 HA HIS A 79 4.712 -3.385 -6.776 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.345 -0.863 -5.183 1.00 0.00 H new ATOM 0 HB3 HIS A 79 3.754 -1.582 -5.335 1.00 0.00 H new ATOM 0 HD1 HIS A 79 4.554 -1.567 -2.498 1.00 0.00 H new ATOM 0 HD2 HIS A 79 5.915 -4.494 -5.153 1.00 0.00 H new ATOM 0 HE1 HIS A 79 5.362 -3.536 -1.084 1.00 0.00 H new ATOM 1189 N THR A 80 3.951 -2.184 -8.622 1.00 0.00 N ATOM 1190 CA THR A 80 3.377 -1.506 -9.768 1.00 0.00 C ATOM 1191 C THR A 80 1.997 -1.010 -9.381 1.00 0.00 C ATOM 1192 O THR A 80 1.438 -0.100 -9.994 1.00 0.00 O ATOM 1193 CB THR A 80 3.303 -2.442 -10.963 1.00 0.00 C ATOM 1194 OG1 THR A 80 2.067 -3.133 -10.990 1.00 0.00 O ATOM 1195 CG2 THR A 80 4.411 -3.463 -10.952 1.00 0.00 C ATOM 0 H THR A 80 3.647 -3.151 -8.509 1.00 0.00 H new ATOM 0 HA THR A 80 4.004 -0.663 -10.057 1.00 0.00 H new ATOM 0 HB THR A 80 3.404 -1.814 -11.848 1.00 0.00 H new ATOM 0 HG1 THR A 80 1.823 -3.330 -11.918 1.00 0.00 H new ATOM 0 HG21 THR A 80 4.318 -4.110 -11.824 1.00 0.00 H new ATOM 0 HG22 THR A 80 5.375 -2.954 -10.978 1.00 0.00 H new ATOM 0 HG23 THR A 80 4.343 -4.064 -10.045 1.00 0.00 H new ATOM 1203 N ALA A 81 1.476 -1.621 -8.323 1.00 0.00 N ATOM 1204 CA ALA A 81 0.177 -1.271 -7.776 1.00 0.00 C ATOM 1205 C ALA A 81 0.151 -1.602 -6.289 1.00 0.00 C ATOM 1206 O ALA A 81 1.046 -2.280 -5.789 1.00 0.00 O ATOM 1207 CB ALA A 81 -0.931 -2.005 -8.514 1.00 0.00 C ATOM 0 H ALA A 81 1.946 -2.374 -7.822 1.00 0.00 H new ATOM 0 HA ALA A 81 0.008 -0.202 -7.905 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -1.896 -1.729 -8.089 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -0.908 -1.733 -9.569 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -0.785 -3.080 -8.414 1.00 0.00 H new ATOM 1213 N CYS A 82 -0.862 -1.122 -5.580 1.00 0.00 N ATOM 1214 CA CYS A 82 -0.968 -1.380 -4.149 1.00 0.00 C ATOM 1215 C CYS A 82 -2.415 -1.290 -3.682 1.00 0.00 C ATOM 1216 O CYS A 82 -3.126 -0.342 -4.013 1.00 0.00 O ATOM 1217 CB CYS A 82 -0.097 -0.400 -3.365 1.00 0.00 C ATOM 1218 SG CYS A 82 1.391 -1.168 -2.646 1.00 0.00 S ATOM 0 H CYS A 82 -1.617 -0.556 -5.968 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.613 -2.394 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.206 0.413 -4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.691 0.043 -2.565 1.00 0.00 H new ATOM 1223 N HIS A 83 -2.845 -2.282 -2.908 1.00 0.00 N ATOM 1224 CA HIS A 83 -4.208 -2.311 -2.395 1.00 0.00 C ATOM 1225 C HIS A 83 -4.254 -2.913 -0.990 1.00 0.00 C ATOM 1226 O HIS A 83 -4.050 -4.114 -0.813 1.00 0.00 O ATOM 1227 CB HIS A 83 -5.121 -3.097 -3.337 1.00 0.00 C ATOM 1228 CG HIS A 83 -4.658 -4.495 -3.609 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -3.413 -5.012 -3.735 1.00 0.00 N flip ATOM 1230 CD2 HIS A 83 -5.528 -5.551 -3.789 1.00 0.00 C flip ATOM 1231 CE1 HIS A 83 -3.553 -6.356 -3.984 1.00 0.00 C flip ATOM 1232 NE2 HIS A 83 -4.838 -6.655 -4.010 1.00 0.00 N flip ATOM 0 H HIS A 83 -2.269 -3.074 -2.623 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.565 -1.283 -2.338 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -6.123 -3.134 -2.909 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -5.198 -2.561 -4.283 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -6.605 -5.485 -3.754 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.743 -7.054 -4.134 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -5.232 -7.582 -4.173 1.00 0.00 H new