USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=10 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= -0.605 K(o=-0.61,f=-4.5!) USER MOD Single : A 15 ASN :FLIP amide:sc= -9.44! C(o=-13!,f=-9.4!) USER MOD Single : A 19 SER OG : rot 42:sc= 0.536 USER MOD Single : A 20 GLN : amide:sc= -0.0938 X(o=-0.094,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.37) 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= -0.171 K(o=-0.17,f=-4.4!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.629 USER MOD Single : A 71 MET CE :methyl -166:sc= -2.51! (180deg=-3.24!) USER MOD Single : A 75 LYS NZ :NH3+ -175:sc= -1.89! (180deg=-1.98!) USER MOD Single : A 78 ASN : amide:sc= -8.61! C(o=-8.6!,f=-12!) USER MOD Single : A 79 HIS :FLIP no HE2:sc= -13.9! C(o=-16!,f=-14!) USER MOD Single : A 80 THR OG1 : rot -37:sc= -3.77! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -1.48 F(o=-2.4,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 4.393 2.416 -5.182 1.00 0.00 N ATOM 148 CA LEU A 12 5.826 2.214 -5.355 1.00 0.00 C ATOM 149 C LEU A 12 6.474 3.449 -5.945 1.00 0.00 C ATOM 150 O LEU A 12 5.981 4.016 -6.920 1.00 0.00 O ATOM 151 CB LEU A 12 6.108 1.027 -6.271 1.00 0.00 C ATOM 152 CG LEU A 12 6.175 -0.347 -5.606 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.793 -0.812 -5.186 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.798 -1.338 -6.569 1.00 0.00 C ATOM 0 HA LEU A 12 6.245 2.015 -4.369 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.335 0.997 -7.038 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.055 1.206 -6.780 1.00 0.00 H new ATOM 0 HG LEU A 12 6.790 -0.278 -4.708 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.866 -1.792 -4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.369 -0.100 -4.478 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.149 -0.878 -6.063 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.848 -2.320 -6.099 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.191 -1.399 -7.472 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.804 -1.009 -6.830 1.00 0.00 H new ATOM 166 N GLN A 13 7.589 3.854 -5.362 1.00 0.00 N ATOM 167 CA GLN A 13 8.301 5.014 -5.853 1.00 0.00 C ATOM 168 C GLN A 13 9.701 4.650 -6.259 1.00 0.00 C ATOM 169 O GLN A 13 10.692 5.068 -5.662 1.00 0.00 O ATOM 170 CB GLN A 13 8.300 6.105 -4.830 1.00 0.00 C ATOM 171 CG GLN A 13 6.979 6.836 -4.809 1.00 0.00 C ATOM 172 CD GLN A 13 5.972 6.205 -3.873 1.00 0.00 C ATOM 173 OE1 GLN A 13 6.166 5.086 -3.399 1.00 0.00 O ATOM 174 NE2 GLN A 13 4.884 6.920 -3.606 1.00 0.00 N ATOM 0 H GLN A 13 8.016 3.399 -4.555 1.00 0.00 H new ATOM 0 HA GLN A 13 7.785 5.384 -6.739 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.500 5.683 -3.845 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.104 6.809 -5.045 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.147 7.871 -4.510 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.566 6.859 -5.817 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.766 7.844 -4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.167 6.545 -2.985 1.00 0.00 H new ATOM 183 N GLU A 14 9.724 3.847 -7.288 1.00 0.00 N ATOM 184 CA GLU A 14 10.947 3.327 -7.886 1.00 0.00 C ATOM 185 C GLU A 14 12.181 4.004 -7.329 1.00 0.00 C ATOM 186 O GLU A 14 12.259 5.229 -7.229 1.00 0.00 O ATOM 187 CB GLU A 14 10.924 3.473 -9.403 1.00 0.00 C ATOM 188 CG GLU A 14 12.229 3.059 -10.067 1.00 0.00 C ATOM 189 CD GLU A 14 12.491 3.816 -11.355 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.821 3.516 -12.366 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.365 4.707 -11.353 1.00 0.00 O ATOM 0 H GLU A 14 8.877 3.522 -7.753 1.00 0.00 H new ATOM 0 HA GLU A 14 10.993 2.268 -7.631 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.111 2.869 -9.807 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.708 4.510 -9.658 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.054 3.228 -9.376 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.203 1.990 -10.277 1.00 0.00 H new ATOM 198 N ASN A 15 13.133 3.177 -6.965 1.00 0.00 N ATOM 199 CA ASN A 15 14.384 3.624 -6.396 1.00 0.00 C ATOM 200 C ASN A 15 15.361 4.123 -7.452 1.00 0.00 C ATOM 201 O ASN A 15 15.974 3.333 -8.172 1.00 0.00 O ATOM 202 CB ASN A 15 15.009 2.488 -5.610 1.00 0.00 C ATOM 203 CG ASN A 15 14.877 2.673 -4.121 1.00 0.00 C ATOM 204 OD1 ASN A 15 15.463 1.753 -3.384 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 14.257 3.623 -3.643 1.00 0.00 N flip ATOM 0 H ASN A 15 13.060 2.164 -7.056 1.00 0.00 H new ATOM 0 HA ASN A 15 14.167 4.467 -5.740 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.538 1.549 -5.899 1.00 0.00 H new ATOM 0 HB3 ASN A 15 16.064 2.408 -5.870 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.821 4.309 -4.259 1.00 0.00 H new ATOM 0 HD22 ASN A 15 14.180 3.724 -2.631 1.00 0.00 H new ATOM 212 N PRO A 16 15.541 5.450 -7.534 1.00 0.00 N ATOM 213 CA PRO A 16 16.469 6.074 -8.467 1.00 0.00 C ATOM 214 C PRO A 16 17.877 6.070 -7.892 1.00 0.00 C ATOM 215 O PRO A 16 18.776 6.754 -8.382 1.00 0.00 O ATOM 216 CB PRO A 16 15.942 7.512 -8.599 1.00 0.00 C ATOM 217 CG PRO A 16 14.791 7.628 -7.641 1.00 0.00 C ATOM 218 CD PRO A 16 14.883 6.454 -6.705 1.00 0.00 C ATOM 0 HA PRO A 16 16.525 5.556 -9.425 1.00 0.00 H new ATOM 0 HB2 PRO A 16 16.721 8.235 -8.360 1.00 0.00 H new ATOM 0 HB3 PRO A 16 15.620 7.716 -9.620 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.841 8.567 -7.089 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.841 7.622 -8.176 1.00 0.00 H new ATOM 0 HD2 PRO A 16 15.463 6.689 -5.813 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.900 6.124 -6.368 1.00 0.00 H new ATOM 226 N PHE A 17 18.038 5.286 -6.834 1.00 0.00 N ATOM 227 CA PHE A 17 19.306 5.150 -6.137 1.00 0.00 C ATOM 228 C PHE A 17 19.968 3.833 -6.507 1.00 0.00 C ATOM 229 O PHE A 17 21.050 3.804 -7.092 1.00 0.00 O ATOM 230 CB PHE A 17 19.059 5.194 -4.629 1.00 0.00 C ATOM 231 CG PHE A 17 20.289 5.464 -3.820 1.00 0.00 C ATOM 232 CD1 PHE A 17 21.545 5.367 -4.392 1.00 0.00 C ATOM 233 CD2 PHE A 17 20.185 5.819 -2.487 1.00 0.00 C ATOM 234 CE1 PHE A 17 22.681 5.620 -3.645 1.00 0.00 C ATOM 235 CE2 PHE A 17 21.315 6.076 -1.734 1.00 0.00 C ATOM 236 CZ PHE A 17 22.565 5.977 -2.314 1.00 0.00 C ATOM 0 H PHE A 17 17.286 4.724 -6.434 1.00 0.00 H new ATOM 0 HA PHE A 17 19.964 5.969 -6.427 1.00 0.00 H new ATOM 0 HB2 PHE A 17 18.319 5.965 -4.414 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.630 4.243 -4.313 1.00 0.00 H new ATOM 0 HD1 PHE A 17 21.639 5.091 -5.432 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.210 5.896 -2.030 1.00 0.00 H new ATOM 0 HE1 PHE A 17 23.657 5.539 -4.100 1.00 0.00 H new ATOM 0 HE2 PHE A 17 21.221 6.354 -0.695 1.00 0.00 H new ATOM 0 HZ PHE A 17 23.450 6.178 -1.729 1.00 0.00 H new ATOM 246 N PHE A 18 19.294 2.742 -6.166 1.00 0.00 N ATOM 247 CA PHE A 18 19.792 1.411 -6.463 1.00 0.00 C ATOM 248 C PHE A 18 19.819 1.197 -7.972 1.00 0.00 C ATOM 249 O PHE A 18 20.411 0.240 -8.468 1.00 0.00 O ATOM 250 CB PHE A 18 18.905 0.356 -5.794 1.00 0.00 C ATOM 251 CG PHE A 18 18.706 0.573 -4.317 1.00 0.00 C ATOM 252 CD1 PHE A 18 19.245 1.682 -3.682 1.00 0.00 C ATOM 253 CD2 PHE A 18 17.981 -0.337 -3.563 1.00 0.00 C ATOM 254 CE1 PHE A 18 19.066 1.878 -2.324 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.800 -0.146 -2.205 1.00 0.00 C ATOM 256 CZ PHE A 18 18.342 0.963 -1.586 1.00 0.00 C ATOM 0 H PHE A 18 18.397 2.757 -5.681 1.00 0.00 H new ATOM 0 HA PHE A 18 20.805 1.313 -6.072 1.00 0.00 H new ATOM 0 HB2 PHE A 18 17.932 0.350 -6.285 1.00 0.00 H new ATOM 0 HB3 PHE A 18 19.347 -0.628 -5.950 1.00 0.00 H new ATOM 0 HD1 PHE A 18 19.811 2.402 -4.255 1.00 0.00 H new ATOM 0 HD2 PHE A 18 17.553 -1.205 -4.042 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.492 2.746 -1.842 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.235 -0.864 -1.629 1.00 0.00 H new ATOM 0 HZ PHE A 18 18.200 1.114 -0.526 1.00 0.00 H new ATOM 266 N SER A 19 19.166 2.107 -8.689 1.00 0.00 N ATOM 267 CA SER A 19 19.093 2.049 -10.140 1.00 0.00 C ATOM 268 C SER A 19 20.420 1.620 -10.749 1.00 0.00 C ATOM 269 O SER A 19 21.395 2.372 -10.743 1.00 0.00 O ATOM 270 CB SER A 19 18.677 3.409 -10.702 1.00 0.00 C ATOM 271 OG SER A 19 19.566 4.430 -10.281 1.00 0.00 O ATOM 0 H SER A 19 18.675 2.902 -8.279 1.00 0.00 H new ATOM 0 HA SER A 19 18.344 1.303 -10.405 1.00 0.00 H new ATOM 0 HB2 SER A 19 18.658 3.365 -11.791 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.665 3.647 -10.375 1.00 0.00 H new ATOM 0 HG SER A 19 20.488 4.104 -10.336 1.00 0.00 H new ATOM 277 N GLN A 20 20.442 0.408 -11.286 1.00 0.00 N ATOM 278 CA GLN A 20 21.641 -0.130 -11.918 1.00 0.00 C ATOM 279 C GLN A 20 21.409 -0.331 -13.411 1.00 0.00 C ATOM 280 O GLN A 20 20.344 0.000 -13.931 1.00 0.00 O ATOM 281 CB GLN A 20 22.050 -1.457 -11.270 1.00 0.00 C ATOM 282 CG GLN A 20 21.037 -2.003 -10.278 1.00 0.00 C ATOM 283 CD GLN A 20 21.697 -2.712 -9.113 1.00 0.00 C ATOM 284 OE1 GLN A 20 21.514 -3.914 -8.919 1.00 0.00 O ATOM 285 NE2 GLN A 20 22.474 -1.970 -8.331 1.00 0.00 N ATOM 0 H GLN A 20 19.641 -0.224 -11.297 1.00 0.00 H new ATOM 0 HA GLN A 20 22.449 0.588 -11.777 1.00 0.00 H new ATOM 0 HB2 GLN A 20 22.210 -2.197 -12.054 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.004 -1.321 -10.761 1.00 0.00 H new ATOM 0 HG2 GLN A 20 20.423 -1.185 -9.902 1.00 0.00 H new ATOM 0 HG3 GLN A 20 20.368 -2.695 -10.789 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.597 -0.977 -8.529 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.947 -2.393 -7.533 1.00 0.00 H new ATOM 294 N PRO A 21 22.411 -0.870 -14.122 1.00 0.00 N ATOM 295 CA PRO A 21 22.321 -1.113 -15.566 1.00 0.00 C ATOM 296 C PRO A 21 21.119 -1.975 -15.945 1.00 0.00 C ATOM 297 O PRO A 21 21.276 -3.112 -16.389 1.00 0.00 O ATOM 298 CB PRO A 21 23.624 -1.848 -15.887 1.00 0.00 C ATOM 299 CG PRO A 21 24.563 -1.446 -14.803 1.00 0.00 C ATOM 300 CD PRO A 21 23.717 -1.278 -13.574 1.00 0.00 C ATOM 0 HA PRO A 21 22.188 -0.185 -16.122 1.00 0.00 H new ATOM 0 HB2 PRO A 21 23.476 -2.928 -15.902 1.00 0.00 H new ATOM 0 HB3 PRO A 21 24.007 -1.565 -16.868 1.00 0.00 H new ATOM 0 HG2 PRO A 21 25.331 -2.204 -14.649 1.00 0.00 H new ATOM 0 HG3 PRO A 21 25.077 -0.518 -15.054 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.644 -2.205 -13.005 1.00 0.00 H new ATOM 0 HD3 PRO A 21 24.126 -0.523 -12.903 1.00 0.00 H new ATOM 308 N GLY A 22 19.921 -1.424 -15.775 1.00 0.00 N ATOM 309 CA GLY A 22 18.715 -2.155 -16.114 1.00 0.00 C ATOM 310 C GLY A 22 17.938 -2.620 -14.899 1.00 0.00 C ATOM 311 O GLY A 22 17.436 -3.743 -14.876 1.00 0.00 O ATOM 0 H GLY A 22 19.765 -0.485 -15.409 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.074 -1.521 -16.727 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.981 -3.021 -16.721 1.00 0.00 H new ATOM 315 N ALA A 23 17.831 -1.765 -13.887 1.00 0.00 N ATOM 316 CA ALA A 23 17.100 -2.125 -12.679 1.00 0.00 C ATOM 317 C ALA A 23 16.805 -0.918 -11.815 1.00 0.00 C ATOM 318 O ALA A 23 17.686 -0.348 -11.175 1.00 0.00 O ATOM 319 CB ALA A 23 17.866 -3.176 -11.897 1.00 0.00 C ATOM 0 H ALA A 23 18.236 -0.829 -13.879 1.00 0.00 H new ATOM 0 HA ALA A 23 16.140 -2.542 -12.983 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.310 -3.437 -10.997 1.00 0.00 H new ATOM 0 HB2 ALA A 23 17.996 -4.065 -12.514 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.843 -2.782 -11.618 1.00 0.00 H new ATOM 325 N PRO A 24 15.534 -0.518 -11.815 1.00 0.00 N ATOM 326 CA PRO A 24 15.027 0.619 -11.085 1.00 0.00 C ATOM 327 C PRO A 24 14.264 0.224 -9.825 1.00 0.00 C ATOM 328 O PRO A 24 13.035 0.165 -9.817 1.00 0.00 O ATOM 329 CB PRO A 24 14.088 1.213 -12.129 1.00 0.00 C ATOM 330 CG PRO A 24 13.591 0.039 -12.931 1.00 0.00 C ATOM 331 CD PRO A 24 14.456 -1.138 -12.574 1.00 0.00 C ATOM 0 HA PRO A 24 15.805 1.287 -10.715 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.262 1.745 -11.657 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.609 1.930 -12.763 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.545 -0.168 -12.703 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.649 0.250 -13.999 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.914 -1.875 -11.981 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.827 -1.652 -13.460 1.00 0.00 H new ATOM 339 N ILE A 25 15.017 -0.054 -8.774 1.00 0.00 N ATOM 340 CA ILE A 25 14.478 -0.455 -7.491 1.00 0.00 C ATOM 341 C ILE A 25 13.245 0.324 -7.074 1.00 0.00 C ATOM 342 O ILE A 25 12.692 1.091 -7.858 1.00 0.00 O ATOM 343 CB ILE A 25 15.578 -0.350 -6.438 1.00 0.00 C ATOM 344 CG1 ILE A 25 16.617 -1.397 -6.759 1.00 0.00 C ATOM 345 CG2 ILE A 25 15.013 -0.587 -5.060 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.980 -2.620 -7.367 1.00 0.00 C ATOM 0 H ILE A 25 16.036 -0.006 -8.791 1.00 0.00 H new ATOM 0 HA ILE A 25 14.142 -1.487 -7.586 1.00 0.00 H new ATOM 0 HB ILE A 25 16.019 0.647 -6.450 1.00 0.00 H new ATOM 0 HG12 ILE A 25 17.353 -0.985 -7.449 1.00 0.00 H new ATOM 0 HG13 ILE A 25 17.152 -1.674 -5.851 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.811 -0.509 -4.321 1.00 0.00 H new ATOM 0 HG22 ILE A 25 14.247 0.159 -4.848 1.00 0.00 H new ATOM 0 HG23 ILE A 25 14.572 -1.583 -5.014 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.750 -3.359 -7.589 1.00 0.00 H new ATOM 0 HD12 ILE A 25 15.262 -3.044 -6.665 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.467 -2.343 -8.288 1.00 0.00 H new ATOM 358 N LEU A 26 12.754 0.050 -5.859 1.00 0.00 N ATOM 359 CA LEU A 26 11.526 0.662 -5.401 1.00 0.00 C ATOM 360 C LEU A 26 11.412 0.847 -3.919 1.00 0.00 C ATOM 361 O LEU A 26 12.352 0.681 -3.143 1.00 0.00 O ATOM 362 CB LEU A 26 10.407 -0.228 -5.861 1.00 0.00 C ATOM 363 CG LEU A 26 10.797 -0.982 -7.095 1.00 0.00 C ATOM 364 CD1 LEU A 26 10.364 -2.424 -7.011 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.257 -0.309 -8.342 1.00 0.00 C ATOM 0 H LEU A 26 13.191 -0.585 -5.191 1.00 0.00 H new ATOM 0 HA LEU A 26 11.495 1.670 -5.815 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.146 -0.929 -5.069 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.519 0.372 -6.062 1.00 0.00 H new ATOM 0 HG LEU A 26 11.885 -0.971 -7.164 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.660 -2.946 -7.921 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.837 -2.897 -6.150 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.281 -2.473 -6.901 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.556 -0.879 -9.222 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.169 -0.266 -8.290 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.657 0.703 -8.412 1.00 0.00 H new ATOM 377 N GLN A 27 10.200 1.204 -3.576 1.00 0.00 N ATOM 378 CA GLN A 27 9.805 1.456 -2.199 1.00 0.00 C ATOM 379 C GLN A 27 8.388 2.021 -2.169 1.00 0.00 C ATOM 380 O GLN A 27 8.146 3.153 -2.592 1.00 0.00 O ATOM 381 CB GLN A 27 10.797 2.412 -1.542 1.00 0.00 C ATOM 382 CG GLN A 27 10.403 2.839 -0.137 1.00 0.00 C ATOM 383 CD GLN A 27 11.583 3.355 0.664 1.00 0.00 C ATOM 384 OE1 GLN A 27 12.534 3.902 0.106 1.00 0.00 O ATOM 385 NE2 GLN A 27 11.528 3.184 1.979 1.00 0.00 N ATOM 0 H GLN A 27 9.444 1.332 -4.249 1.00 0.00 H new ATOM 0 HA GLN A 27 9.813 0.523 -1.636 1.00 0.00 H new ATOM 0 HB2 GLN A 27 11.776 1.935 -1.505 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.899 3.300 -2.166 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.641 3.616 -0.197 1.00 0.00 H new ATOM 0 HG3 GLN A 27 9.956 1.993 0.385 1.00 0.00 H new ATOM 0 HE21 GLN A 27 10.720 2.725 2.400 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.293 3.511 2.568 1.00 0.00 H new ATOM 394 N CYS A 28 7.451 1.208 -1.693 1.00 0.00 N ATOM 395 CA CYS A 28 6.046 1.595 -1.634 1.00 0.00 C ATOM 396 C CYS A 28 5.846 2.811 -0.740 1.00 0.00 C ATOM 397 O CYS A 28 5.799 2.692 0.484 1.00 0.00 O ATOM 398 CB CYS A 28 5.189 0.428 -1.127 1.00 0.00 C ATOM 399 SG CYS A 28 3.391 0.729 -1.189 1.00 0.00 S ATOM 0 H CYS A 28 7.641 0.270 -1.340 1.00 0.00 H new ATOM 0 HA CYS A 28 5.731 1.857 -2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.417 -0.458 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.472 0.205 -0.098 1.00 0.00 H new ATOM 892 N VAL A 61 3.168 -3.279 2.569 1.00 0.00 N ATOM 893 CA VAL A 61 4.429 -4.009 2.563 1.00 0.00 C ATOM 894 C VAL A 61 4.606 -4.783 1.264 1.00 0.00 C ATOM 895 O VAL A 61 4.776 -6.000 1.277 1.00 0.00 O ATOM 896 CB VAL A 61 4.523 -4.990 3.745 1.00 0.00 C ATOM 897 CG1 VAL A 61 4.966 -4.267 5.007 1.00 0.00 C ATOM 898 CG2 VAL A 61 3.191 -5.690 3.961 1.00 0.00 C ATOM 0 HA VAL A 61 5.221 -3.266 2.656 1.00 0.00 H new ATOM 0 HB VAL A 61 5.272 -5.746 3.509 1.00 0.00 H new ATOM 0 HG11 VAL A 61 5.026 -4.978 5.831 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.945 -3.817 4.844 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.245 -3.488 5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.275 -6.380 4.800 1.00 0.00 H new ATOM 0 HG22 VAL A 61 2.421 -4.949 4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.921 -6.244 3.062 1.00 0.00 H new ATOM 908 N ALA A 62 4.569 -4.064 0.148 1.00 0.00 N ATOM 909 CA ALA A 62 4.730 -4.672 -1.168 1.00 0.00 C ATOM 910 C ALA A 62 4.090 -6.057 -1.238 1.00 0.00 C ATOM 911 O ALA A 62 4.601 -7.017 -0.661 1.00 0.00 O ATOM 912 CB ALA A 62 6.203 -4.762 -1.524 1.00 0.00 C ATOM 0 H ALA A 62 4.428 -3.054 0.129 1.00 0.00 H new ATOM 0 HA ALA A 62 4.219 -4.035 -1.889 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.312 -5.217 -2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 62 6.636 -3.762 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 62 6.720 -5.372 -0.783 1.00 0.00 H new ATOM 918 N LYS A 63 2.989 -6.163 -1.975 1.00 0.00 N ATOM 919 CA LYS A 63 2.308 -7.435 -2.143 1.00 0.00 C ATOM 920 C LYS A 63 3.288 -8.458 -2.669 1.00 0.00 C ATOM 921 O LYS A 63 3.302 -9.614 -2.247 1.00 0.00 O ATOM 922 CB LYS A 63 1.149 -7.292 -3.123 1.00 0.00 C ATOM 923 CG LYS A 63 0.281 -8.535 -3.215 1.00 0.00 C ATOM 924 CD LYS A 63 -0.140 -8.813 -4.648 1.00 0.00 C ATOM 925 CE LYS A 63 -1.121 -7.769 -5.151 1.00 0.00 C ATOM 926 NZ LYS A 63 -2.028 -8.319 -6.195 1.00 0.00 N ATOM 0 H LYS A 63 2.552 -5.382 -2.464 1.00 0.00 H new ATOM 0 HA LYS A 63 1.915 -7.757 -1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.530 -6.447 -2.822 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.545 -7.060 -4.112 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.828 -9.392 -2.822 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.605 -8.409 -2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.740 -8.827 -5.291 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.595 -9.801 -4.710 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.713 -7.395 -4.316 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.571 -6.920 -5.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.682 -7.576 -6.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.465 -8.653 -7.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.571 -9.113 -5.800 1.00 0.00 H new ATOM 940 N SER A 64 4.119 -8.001 -3.591 1.00 0.00 N ATOM 941 CA SER A 64 5.136 -8.842 -4.193 1.00 0.00 C ATOM 942 C SER A 64 6.416 -8.049 -4.382 1.00 0.00 C ATOM 943 O SER A 64 6.486 -7.142 -5.208 1.00 0.00 O ATOM 944 CB SER A 64 4.660 -9.407 -5.528 1.00 0.00 C ATOM 945 OG SER A 64 3.634 -10.366 -5.343 1.00 0.00 O ATOM 0 H SER A 64 4.107 -7.043 -3.940 1.00 0.00 H new ATOM 0 HA SER A 64 5.330 -9.680 -3.524 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.294 -8.597 -6.159 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.499 -9.865 -6.052 1.00 0.00 H new ATOM 0 HG SER A 64 3.347 -10.710 -6.215 1.00 0.00 H new ATOM 951 N TYR A 65 7.415 -8.388 -3.589 1.00 0.00 N ATOM 952 CA TYR A 65 8.697 -7.704 -3.630 1.00 0.00 C ATOM 953 C TYR A 65 9.702 -8.432 -4.491 1.00 0.00 C ATOM 954 O TYR A 65 9.582 -9.632 -4.739 1.00 0.00 O ATOM 955 CB TYR A 65 9.278 -7.620 -2.222 1.00 0.00 C ATOM 956 CG TYR A 65 9.211 -8.935 -1.477 1.00 0.00 C ATOM 957 CD1 TYR A 65 8.101 -9.272 -0.711 1.00 0.00 C ATOM 958 CD2 TYR A 65 10.260 -9.844 -1.546 1.00 0.00 C ATOM 959 CE1 TYR A 65 8.040 -10.477 -0.035 1.00 0.00 C ATOM 960 CE2 TYR A 65 10.206 -11.050 -0.875 1.00 0.00 C ATOM 961 CZ TYR A 65 9.094 -11.362 -0.120 1.00 0.00 C ATOM 962 OH TYR A 65 9.036 -12.564 0.550 1.00 0.00 O ATOM 0 H TYR A 65 7.363 -9.140 -2.902 1.00 0.00 H new ATOM 0 HA TYR A 65 8.516 -6.715 -4.050 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.317 -7.295 -2.282 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.738 -6.860 -1.657 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.273 -8.582 -0.643 1.00 0.00 H new ATOM 0 HD2 TYR A 65 11.133 -9.603 -2.135 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.171 -10.724 0.557 1.00 0.00 H new ATOM 0 HE2 TYR A 65 11.030 -11.745 -0.941 1.00 0.00 H new ATOM 0 HH TYR A 65 9.858 -13.071 0.384 1.00 0.00 H new ATOM 972 N ASN A 66 10.730 -7.706 -4.889 1.00 0.00 N ATOM 973 CA ASN A 66 11.808 -8.295 -5.661 1.00 0.00 C ATOM 974 C ASN A 66 13.116 -7.869 -5.042 1.00 0.00 C ATOM 975 O ASN A 66 14.157 -7.782 -5.693 1.00 0.00 O ATOM 976 CB ASN A 66 11.732 -7.896 -7.126 1.00 0.00 C ATOM 977 CG ASN A 66 11.474 -9.081 -8.035 1.00 0.00 C ATOM 978 OD1 ASN A 66 10.381 -9.236 -8.579 1.00 0.00 O ATOM 979 ND2 ASN A 66 12.485 -9.927 -8.205 1.00 0.00 N ATOM 0 H ASN A 66 10.841 -6.712 -4.692 1.00 0.00 H new ATOM 0 HA ASN A 66 11.723 -9.381 -5.637 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.939 -7.160 -7.259 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.665 -7.414 -7.417 1.00 0.00 H new ATOM 0 HD21 ASN A 66 12.371 -10.743 -8.806 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.374 -9.760 -7.734 1.00 0.00 H new ATOM 986 N ARG A 67 13.004 -7.610 -3.757 1.00 0.00 N ATOM 987 CA ARG A 67 14.114 -7.178 -2.918 1.00 0.00 C ATOM 988 C ARG A 67 15.445 -7.355 -3.620 1.00 0.00 C ATOM 989 O ARG A 67 15.867 -8.469 -3.929 1.00 0.00 O ATOM 990 CB ARG A 67 14.110 -7.960 -1.616 1.00 0.00 C ATOM 991 CG ARG A 67 13.958 -9.439 -1.848 1.00 0.00 C ATOM 992 CD ARG A 67 14.874 -10.250 -0.944 1.00 0.00 C ATOM 993 NE ARG A 67 14.456 -11.645 -0.850 1.00 0.00 N ATOM 994 CZ ARG A 67 13.573 -12.087 0.037 1.00 0.00 C ATOM 995 NH1 ARG A 67 13.017 -11.243 0.894 1.00 0.00 N ATOM 996 NH2 ARG A 67 13.246 -13.373 0.069 1.00 0.00 N ATOM 0 H ARG A 67 12.123 -7.694 -3.251 1.00 0.00 H new ATOM 0 HA ARG A 67 13.984 -6.116 -2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.038 -7.771 -1.077 1.00 0.00 H new ATOM 0 HB3 ARG A 67 13.296 -7.607 -0.983 1.00 0.00 H new ATOM 0 HG2 ARG A 67 12.923 -9.730 -1.671 1.00 0.00 H new ATOM 0 HG3 ARG A 67 14.180 -9.668 -2.890 1.00 0.00 H new ATOM 0 HD2 ARG A 67 15.894 -10.202 -1.325 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.885 -9.807 0.052 1.00 0.00 H new ATOM 0 HE ARG A 67 14.864 -12.316 -1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.268 -10.255 0.872 1.00 0.00 H new ATOM 0 HH12 ARG A 67 12.338 -11.582 1.576 1.00 0.00 H new ATOM 0 HH21 ARG A 67 13.674 -14.024 -0.589 1.00 0.00 H new ATOM 0 HH22 ARG A 67 12.567 -13.710 0.752 1.00 0.00 H new ATOM 1010 N VAL A 68 16.098 -6.237 -3.853 1.00 0.00 N ATOM 1011 CA VAL A 68 17.396 -6.221 -4.504 1.00 0.00 C ATOM 1012 C VAL A 68 18.449 -5.706 -3.550 1.00 0.00 C ATOM 1013 O VAL A 68 19.322 -4.929 -3.929 1.00 0.00 O ATOM 1014 CB VAL A 68 17.391 -5.341 -5.773 1.00 0.00 C ATOM 1015 CG1 VAL A 68 16.208 -5.687 -6.667 1.00 0.00 C ATOM 1016 CG2 VAL A 68 17.370 -3.861 -5.403 1.00 0.00 C ATOM 0 H VAL A 68 15.747 -5.314 -3.598 1.00 0.00 H new ATOM 0 HA VAL A 68 17.624 -7.246 -4.798 1.00 0.00 H new ATOM 0 HB VAL A 68 18.307 -5.542 -6.328 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.225 -5.054 -7.554 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.272 -6.733 -6.966 1.00 0.00 H new ATOM 0 HG13 VAL A 68 15.279 -5.521 -6.121 1.00 0.00 H new ATOM 0 HG21 VAL A 68 17.367 -3.259 -6.312 1.00 0.00 H new ATOM 0 HG22 VAL A 68 16.474 -3.644 -4.821 1.00 0.00 H new ATOM 0 HG23 VAL A 68 18.254 -3.621 -4.812 1.00 0.00 H new ATOM 1026 N THR A 69 18.347 -6.145 -2.305 1.00 0.00 N ATOM 1027 CA THR A 69 19.278 -5.730 -1.267 1.00 0.00 C ATOM 1028 C THR A 69 20.526 -5.125 -1.884 1.00 0.00 C ATOM 1029 O THR A 69 21.247 -5.783 -2.634 1.00 0.00 O ATOM 1030 CB THR A 69 19.657 -6.899 -0.369 1.00 0.00 C ATOM 1031 OG1 THR A 69 18.554 -7.302 0.425 1.00 0.00 O ATOM 1032 CG2 THR A 69 20.801 -6.566 0.563 1.00 0.00 C ATOM 0 H THR A 69 17.625 -6.792 -1.988 1.00 0.00 H new ATOM 0 HA THR A 69 18.781 -4.976 -0.657 1.00 0.00 H new ATOM 0 HB THR A 69 19.966 -7.702 -1.038 1.00 0.00 H new ATOM 0 HG1 THR A 69 18.818 -8.055 0.994 1.00 0.00 H new ATOM 0 HG21 THR A 69 21.031 -7.434 1.181 1.00 0.00 H new ATOM 0 HG22 THR A 69 21.680 -6.294 -0.022 1.00 0.00 H new ATOM 0 HG23 THR A 69 20.518 -5.730 1.202 1.00 0.00 H new ATOM 1040 N VAL A 70 20.762 -3.865 -1.576 1.00 0.00 N ATOM 1041 CA VAL A 70 21.910 -3.155 -2.112 1.00 0.00 C ATOM 1042 C VAL A 70 22.764 -2.560 -1.014 1.00 0.00 C ATOM 1043 O VAL A 70 22.589 -2.848 0.169 1.00 0.00 O ATOM 1044 CB VAL A 70 21.484 -2.018 -3.056 1.00 0.00 C ATOM 1045 CG1 VAL A 70 22.494 -1.853 -4.183 1.00 0.00 C ATOM 1046 CG2 VAL A 70 20.096 -2.272 -3.618 1.00 0.00 C ATOM 0 H VAL A 70 20.173 -3.309 -0.956 1.00 0.00 H new ATOM 0 HA VAL A 70 22.488 -3.895 -2.665 1.00 0.00 H new ATOM 0 HB VAL A 70 21.453 -1.093 -2.480 1.00 0.00 H new ATOM 0 HG11 VAL A 70 22.176 -1.044 -4.841 1.00 0.00 H new ATOM 0 HG12 VAL A 70 23.472 -1.617 -3.764 1.00 0.00 H new ATOM 0 HG13 VAL A 70 22.558 -2.780 -4.753 1.00 0.00 H new ATOM 0 HG21 VAL A 70 19.817 -1.454 -4.283 1.00 0.00 H new ATOM 0 HG22 VAL A 70 20.095 -3.209 -4.175 1.00 0.00 H new ATOM 0 HG23 VAL A 70 19.378 -2.336 -2.800 1.00 0.00 H new ATOM 1056 N MET A 71 23.694 -1.725 -1.435 1.00 0.00 N ATOM 1057 CA MET A 71 24.604 -1.063 -0.529 1.00 0.00 C ATOM 1058 C MET A 71 25.173 -2.039 0.482 1.00 0.00 C ATOM 1059 O MET A 71 25.627 -3.129 0.132 1.00 0.00 O ATOM 1060 CB MET A 71 23.907 0.074 0.206 1.00 0.00 C ATOM 1061 CG MET A 71 23.156 1.005 -0.708 1.00 0.00 C ATOM 1062 SD MET A 71 24.236 1.878 -1.860 1.00 0.00 S ATOM 1063 CE MET A 71 25.749 1.985 -0.904 1.00 0.00 C ATOM 0 H MET A 71 23.838 -1.488 -2.417 1.00 0.00 H new ATOM 0 HA MET A 71 25.419 -0.656 -1.127 1.00 0.00 H new ATOM 0 HB2 MET A 71 23.213 -0.346 0.935 1.00 0.00 H new ATOM 0 HB3 MET A 71 24.649 0.645 0.764 1.00 0.00 H new ATOM 0 HG2 MET A 71 22.417 0.435 -1.271 1.00 0.00 H new ATOM 0 HG3 MET A 71 22.609 1.732 -0.108 1.00 0.00 H new ATOM 0 HE1 MET A 71 26.423 2.704 -1.369 1.00 0.00 H new ATOM 0 HE2 MET A 71 25.516 2.309 0.110 1.00 0.00 H new ATOM 0 HE3 MET A 71 26.229 1.007 -0.871 1.00 0.00 H new ATOM 1073 N GLY A 72 25.135 -1.633 1.741 1.00 0.00 N ATOM 1074 CA GLY A 72 25.635 -2.460 2.805 1.00 0.00 C ATOM 1075 C GLY A 72 24.614 -3.475 3.276 1.00 0.00 C ATOM 1076 O GLY A 72 24.750 -4.049 4.357 1.00 0.00 O ATOM 0 H GLY A 72 24.761 -0.733 2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 72 26.531 -2.980 2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 72 25.930 -1.829 3.644 1.00 0.00 H new ATOM 1080 N GLY A 73 23.585 -3.694 2.464 1.00 0.00 N ATOM 1081 CA GLY A 73 22.546 -4.641 2.818 1.00 0.00 C ATOM 1082 C GLY A 73 21.170 -4.009 2.812 1.00 0.00 C ATOM 1083 O GLY A 73 20.256 -4.484 3.487 1.00 0.00 O ATOM 0 H GLY A 73 23.453 -3.231 1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 73 22.564 -5.476 2.117 1.00 0.00 H new ATOM 0 HA3 GLY A 73 22.752 -5.051 3.807 1.00 0.00 H new ATOM 1087 N PHE A 74 21.023 -2.932 2.048 1.00 0.00 N ATOM 1088 CA PHE A 74 19.750 -2.231 1.956 1.00 0.00 C ATOM 1089 C PHE A 74 18.642 -3.181 1.524 1.00 0.00 C ATOM 1090 O PHE A 74 18.874 -4.376 1.342 1.00 0.00 O ATOM 1091 CB PHE A 74 19.855 -1.058 0.978 1.00 0.00 C ATOM 1092 CG PHE A 74 20.494 0.167 1.573 1.00 0.00 C ATOM 1093 CD1 PHE A 74 21.049 0.128 2.843 1.00 0.00 C ATOM 1094 CD2 PHE A 74 20.539 1.356 0.863 1.00 0.00 C ATOM 1095 CE1 PHE A 74 21.635 1.254 3.392 1.00 0.00 C ATOM 1096 CE2 PHE A 74 21.123 2.485 1.408 1.00 0.00 C ATOM 1097 CZ PHE A 74 21.673 2.433 2.674 1.00 0.00 C ATOM 0 H PHE A 74 21.770 -2.526 1.484 1.00 0.00 H new ATOM 0 HA PHE A 74 19.503 -1.841 2.944 1.00 0.00 H new ATOM 0 HB2 PHE A 74 20.431 -1.372 0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 74 18.857 -0.801 0.623 1.00 0.00 H new ATOM 0 HD1 PHE A 74 21.023 -0.791 3.409 1.00 0.00 H new ATOM 0 HD2 PHE A 74 20.113 1.402 -0.128 1.00 0.00 H new ATOM 0 HE1 PHE A 74 22.063 1.211 4.383 1.00 0.00 H new ATOM 0 HE2 PHE A 74 21.149 3.406 0.845 1.00 0.00 H new ATOM 0 HZ PHE A 74 22.132 3.312 3.101 1.00 0.00 H new ATOM 1107 N LYS A 75 17.435 -2.648 1.368 1.00 0.00 N ATOM 1108 CA LYS A 75 16.297 -3.464 0.964 1.00 0.00 C ATOM 1109 C LYS A 75 15.162 -2.611 0.402 1.00 0.00 C ATOM 1110 O LYS A 75 14.784 -1.593 0.982 1.00 0.00 O ATOM 1111 CB LYS A 75 15.795 -4.286 2.150 1.00 0.00 C ATOM 1112 CG LYS A 75 16.385 -5.684 2.204 1.00 0.00 C ATOM 1113 CD LYS A 75 15.302 -6.745 2.301 1.00 0.00 C ATOM 1114 CE LYS A 75 15.819 -8.004 2.977 1.00 0.00 C ATOM 1115 NZ LYS A 75 15.596 -9.216 2.140 1.00 0.00 N ATOM 0 H LYS A 75 17.221 -1.662 1.514 1.00 0.00 H new ATOM 0 HA LYS A 75 16.633 -4.134 0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 75 16.036 -3.761 3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 75 14.709 -4.359 2.099 1.00 0.00 H new ATOM 0 HG2 LYS A 75 16.988 -5.860 1.313 1.00 0.00 H new ATOM 0 HG3 LYS A 75 17.052 -5.765 3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 75 14.454 -6.351 2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 75 14.939 -6.989 1.303 1.00 0.00 H new ATOM 0 HE2 LYS A 75 16.884 -7.895 3.181 1.00 0.00 H new ATOM 0 HE3 LYS A 75 15.321 -8.130 3.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 15.885 -10.062 2.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 14.588 -9.288 1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 16.160 -9.145 1.269 1.00 0.00 H new ATOM 1129 N VAL A 76 14.619 -3.051 -0.729 1.00 0.00 N ATOM 1130 CA VAL A 76 13.514 -2.360 -1.392 1.00 0.00 C ATOM 1131 C VAL A 76 12.475 -3.344 -1.784 1.00 0.00 C ATOM 1132 O VAL A 76 11.586 -3.050 -2.583 1.00 0.00 O ATOM 1133 CB VAL A 76 13.993 -1.652 -2.676 1.00 0.00 C ATOM 1134 CG1 VAL A 76 14.805 -0.428 -2.300 1.00 0.00 C ATOM 1135 CG2 VAL A 76 14.841 -2.648 -3.467 1.00 0.00 C ATOM 0 H VAL A 76 14.930 -3.894 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 76 13.116 -1.624 -0.693 1.00 0.00 H new ATOM 0 HB VAL A 76 13.150 -1.324 -3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 76 15.145 0.075 -3.205 1.00 0.00 H new ATOM 0 HG12 VAL A 76 14.186 0.254 -1.717 1.00 0.00 H new ATOM 0 HG13 VAL A 76 15.668 -0.732 -1.707 1.00 0.00 H new ATOM 0 HG21 VAL A 76 15.196 -2.176 -4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 76 15.695 -2.958 -2.864 1.00 0.00 H new ATOM 0 HG23 VAL A 76 14.238 -3.521 -3.718 1.00 0.00 H new ATOM 1145 N GLU A 77 12.626 -4.529 -1.245 1.00 0.00 N ATOM 1146 CA GLU A 77 11.725 -5.611 -1.580 1.00 0.00 C ATOM 1147 C GLU A 77 11.282 -5.347 -2.995 1.00 0.00 C ATOM 1148 O GLU A 77 10.117 -5.502 -3.348 1.00 0.00 O ATOM 1149 CB GLU A 77 10.533 -5.632 -0.622 1.00 0.00 C ATOM 1150 CG GLU A 77 10.348 -6.954 0.095 1.00 0.00 C ATOM 1151 CD GLU A 77 10.831 -6.916 1.532 1.00 0.00 C ATOM 1152 OE1 GLU A 77 11.042 -5.803 2.058 1.00 0.00 O ATOM 1153 OE2 GLU A 77 10.997 -8.000 2.131 1.00 0.00 O ATOM 0 H GLU A 77 13.358 -4.771 -0.577 1.00 0.00 H new ATOM 0 HA GLU A 77 12.208 -6.584 -1.493 1.00 0.00 H new ATOM 0 HB2 GLU A 77 10.660 -4.842 0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.626 -5.402 -1.181 1.00 0.00 H new ATOM 0 HG2 GLU A 77 9.293 -7.227 0.078 1.00 0.00 H new ATOM 0 HG3 GLU A 77 10.887 -7.733 -0.444 1.00 0.00 H new ATOM 1160 N ASN A 78 12.257 -4.854 -3.766 1.00 0.00 N ATOM 1161 CA ASN A 78 12.044 -4.426 -5.129 1.00 0.00 C ATOM 1162 C ASN A 78 10.591 -4.633 -5.478 1.00 0.00 C ATOM 1163 O ASN A 78 10.220 -5.498 -6.271 1.00 0.00 O ATOM 1164 CB ASN A 78 12.963 -5.104 -6.127 1.00 0.00 C ATOM 1165 CG ASN A 78 12.904 -4.345 -7.424 1.00 0.00 C ATOM 1166 OD1 ASN A 78 13.323 -3.194 -7.501 1.00 0.00 O ATOM 1167 ND2 ASN A 78 12.383 -4.983 -8.443 1.00 0.00 N ATOM 0 H ASN A 78 13.220 -4.745 -3.447 1.00 0.00 H new ATOM 0 HA ASN A 78 12.296 -3.368 -5.194 1.00 0.00 H new ATOM 0 HB2 ASN A 78 13.984 -5.125 -5.747 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.658 -6.139 -6.280 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.312 -4.523 -9.351 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.048 -5.940 -8.329 1.00 0.00 H new ATOM 1172 N HIS A 79 9.784 -3.843 -4.801 1.00 0.00 N ATOM 1173 CA HIS A 79 8.345 -3.895 -4.910 1.00 0.00 C ATOM 1174 C HIS A 79 7.836 -4.109 -6.309 1.00 0.00 C ATOM 1175 O HIS A 79 8.044 -3.310 -7.220 1.00 0.00 O ATOM 1176 CB HIS A 79 7.729 -2.646 -4.310 1.00 0.00 C ATOM 1177 CG HIS A 79 8.036 -2.554 -2.869 1.00 0.00 C ATOM 1178 ND1 HIS A 79 8.796 -3.375 -2.124 1.00 0.00 N flip ATOM 1179 CD2 HIS A 79 7.597 -1.562 -2.037 1.00 0.00 C flip ATOM 1180 CE1 HIS A 79 8.843 -2.897 -0.818 1.00 0.00 C flip ATOM 1181 NE2 HIS A 79 8.106 -1.800 -0.820 1.00 0.00 N flip ATOM 0 H HIS A 79 10.118 -3.134 -4.148 1.00 0.00 H new ATOM 0 HA HIS A 79 8.036 -4.775 -4.347 1.00 0.00 H new ATOM 0 HB2 HIS A 79 8.109 -1.764 -4.825 1.00 0.00 H new ATOM 0 HB3 HIS A 79 6.649 -2.660 -4.457 1.00 0.00 H new ATOM 0 HD1 HIS A 79 9.264 -4.216 -2.462 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.956 -0.737 -2.311 1.00 0.00 H new ATOM 0 HE1 HIS A 79 9.370 -3.330 0.019 1.00 0.00 H new ATOM 1189 N THR A 80 7.113 -5.190 -6.432 1.00 0.00 N ATOM 1190 CA THR A 80 6.475 -5.551 -7.679 1.00 0.00 C ATOM 1191 C THR A 80 4.991 -5.253 -7.559 1.00 0.00 C ATOM 1192 O THR A 80 4.285 -5.082 -8.553 1.00 0.00 O ATOM 1193 CB THR A 80 6.716 -7.019 -7.986 1.00 0.00 C ATOM 1194 OG1 THR A 80 5.738 -7.835 -7.367 1.00 0.00 O ATOM 1195 CG2 THR A 80 8.070 -7.473 -7.512 1.00 0.00 C ATOM 0 H THR A 80 6.947 -5.849 -5.672 1.00 0.00 H new ATOM 0 HA THR A 80 6.895 -4.972 -8.501 1.00 0.00 H new ATOM 0 HB THR A 80 6.659 -7.120 -9.070 1.00 0.00 H new ATOM 0 HG1 THR A 80 5.517 -7.469 -6.485 1.00 0.00 H new ATOM 0 HG21 THR A 80 8.204 -8.528 -7.750 1.00 0.00 H new ATOM 0 HG22 THR A 80 8.844 -6.888 -8.008 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.144 -7.332 -6.434 1.00 0.00 H new ATOM 1203 N ALA A 81 4.542 -5.170 -6.309 1.00 0.00 N ATOM 1204 CA ALA A 81 3.152 -4.867 -5.995 1.00 0.00 C ATOM 1205 C ALA A 81 3.027 -4.440 -4.536 1.00 0.00 C ATOM 1206 O ALA A 81 3.797 -4.891 -3.692 1.00 0.00 O ATOM 1207 CB ALA A 81 2.266 -6.072 -6.274 1.00 0.00 C ATOM 0 H ALA A 81 5.131 -5.311 -5.489 1.00 0.00 H new ATOM 0 HA ALA A 81 2.821 -4.046 -6.631 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.232 -5.827 -6.033 1.00 0.00 H new ATOM 0 HB2 ALA A 81 2.339 -6.341 -7.328 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.591 -6.913 -5.661 1.00 0.00 H new ATOM 1213 N CYS A 82 2.062 -3.572 -4.236 1.00 0.00 N ATOM 1214 CA CYS A 82 1.865 -3.112 -2.863 1.00 0.00 C ATOM 1215 C CYS A 82 0.462 -3.431 -2.367 1.00 0.00 C ATOM 1216 O CYS A 82 -0.445 -3.689 -3.158 1.00 0.00 O ATOM 1217 CB CYS A 82 2.132 -1.612 -2.724 1.00 0.00 C ATOM 1218 SG CYS A 82 2.583 -1.128 -1.024 1.00 0.00 S ATOM 0 H CYS A 82 1.412 -3.177 -4.916 1.00 0.00 H new ATOM 0 HA CYS A 82 2.586 -3.649 -2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 82 2.935 -1.326 -3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 82 1.244 -1.060 -3.030 1.00 0.00 H new ATOM 1223 N HIS A 83 0.291 -3.413 -1.049 1.00 0.00 N ATOM 1224 CA HIS A 83 -1.003 -3.704 -0.446 1.00 0.00 C ATOM 1225 C HIS A 83 -1.028 -3.320 1.032 1.00 0.00 C ATOM 1226 O HIS A 83 -0.195 -3.775 1.815 1.00 0.00 O ATOM 1227 CB HIS A 83 -1.327 -5.190 -0.593 1.00 0.00 C ATOM 1228 CG HIS A 83 -0.558 -6.058 0.355 1.00 0.00 C ATOM 1229 ND1 HIS A 83 0.774 -6.277 0.473 1.00 0.00 N flip ATOM 1230 CD2 HIS A 83 -1.159 -6.824 1.331 1.00 0.00 C flip ATOM 1231 CE1 HIS A 83 0.949 -7.163 1.508 1.00 0.00 C flip ATOM 1232 NE2 HIS A 83 -0.231 -7.476 2.009 1.00 0.00 N flip ATOM 0 H HIS A 83 1.031 -3.200 -0.380 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.754 -3.110 -0.967 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.394 -5.341 -0.429 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.114 -5.502 -1.615 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -2.222 -6.882 1.513 1.00 0.00 H new ATOM 0 HE1 HIS A 83 1.899 -7.542 1.856 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -0.398 -8.113 2.788 1.00 0.00 H new