USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 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 X(o=0,f=-0.42) USER MOD Single : A 15 ASN : amide:sc= -20.2! C(o=-20!,f=-14!) USER MOD Single : A 19 SER OG : rot 39:sc= 0.572 USER MOD Single : A 20 GLN : amide:sc= -0.739! C(o=-0.74!,f=-3.2!) USER MOD Single : A 27 GLN : amide:sc= -0.0677 K(o=-0.068,f=-1.2) 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 K(o=0,f=-0.96) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl 174:sc= -1.75 (180deg=-1.92) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -11.5! C(o=-12!,f=-20!) USER MOD Single : A 79 HIS : no HD1:sc= -23.7! C(o=-24!,f=-26!) USER MOD Single : A 80 THR OG1 : rot 180:sc=-0.00197 USER MOD Single : A 83 HIS : no HD1:sc= -6.15! C(o=-6.1!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 4.115 3.465 -4.133 1.00 0.00 N ATOM 148 CA LEU A 12 5.519 3.139 -3.961 1.00 0.00 C ATOM 149 C LEU A 12 6.350 4.381 -3.748 1.00 0.00 C ATOM 150 O LEU A 12 6.197 5.381 -4.450 1.00 0.00 O ATOM 151 CB LEU A 12 6.029 2.375 -5.164 1.00 0.00 C ATOM 152 CG LEU A 12 5.563 0.929 -5.236 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.093 0.824 -4.885 1.00 0.00 C ATOM 154 CD2 LEU A 12 5.823 0.385 -6.626 1.00 0.00 C ATOM 0 HA LEU A 12 5.611 2.515 -3.072 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.710 2.892 -6.069 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.119 2.392 -5.154 1.00 0.00 H new ATOM 0 HG LEU A 12 6.122 0.336 -4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.779 -0.218 -4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.933 1.196 -3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.508 1.418 -5.587 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.490 -0.651 -6.679 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.277 0.980 -7.358 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.890 0.434 -6.842 1.00 0.00 H new ATOM 166 N GLN A 13 7.230 4.308 -2.768 1.00 0.00 N ATOM 167 CA GLN A 13 8.091 5.427 -2.454 1.00 0.00 C ATOM 168 C GLN A 13 9.516 5.150 -2.864 1.00 0.00 C ATOM 169 O GLN A 13 10.446 5.261 -2.066 1.00 0.00 O ATOM 170 CB GLN A 13 8.040 5.743 -0.981 1.00 0.00 C ATOM 171 CG GLN A 13 7.095 6.880 -0.634 1.00 0.00 C ATOM 172 CD GLN A 13 6.872 7.024 0.859 1.00 0.00 C ATOM 173 OE1 GLN A 13 7.726 6.655 1.665 1.00 0.00 O ATOM 174 NE2 GLN A 13 5.719 7.565 1.236 1.00 0.00 N ATOM 0 H GLN A 13 7.366 3.487 -2.178 1.00 0.00 H new ATOM 0 HA GLN A 13 7.728 6.287 -3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.735 4.849 -0.437 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.043 5.998 -0.638 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.497 7.813 -1.028 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.137 6.713 -1.125 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.039 7.857 0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.514 7.688 2.227 1.00 0.00 H new ATOM 183 N GLU A 14 9.651 4.787 -4.115 1.00 0.00 N ATOM 184 CA GLU A 14 10.941 4.468 -4.718 1.00 0.00 C ATOM 185 C GLU A 14 12.051 4.468 -3.690 1.00 0.00 C ATOM 186 O GLU A 14 12.349 5.478 -3.052 1.00 0.00 O ATOM 187 CB GLU A 14 11.284 5.441 -5.831 1.00 0.00 C ATOM 188 CG GLU A 14 12.289 4.898 -6.837 1.00 0.00 C ATOM 189 CD GLU A 14 12.530 5.867 -7.978 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.557 6.208 -8.683 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.691 6.288 -8.165 1.00 0.00 O ATOM 0 H GLU A 14 8.865 4.701 -4.759 1.00 0.00 H new ATOM 0 HA GLU A 14 10.853 3.466 -5.137 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.369 5.713 -6.357 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.683 6.355 -5.391 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.232 4.691 -6.332 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.927 3.951 -7.236 1.00 0.00 H new ATOM 198 N ASN A 15 12.648 3.316 -3.549 1.00 0.00 N ATOM 199 CA ASN A 15 13.729 3.111 -2.610 1.00 0.00 C ATOM 200 C ASN A 15 14.844 4.129 -2.803 1.00 0.00 C ATOM 201 O ASN A 15 15.606 4.054 -3.766 1.00 0.00 O ATOM 202 CB ASN A 15 14.276 1.706 -2.761 1.00 0.00 C ATOM 203 CG ASN A 15 14.603 1.070 -1.431 1.00 0.00 C ATOM 204 OD1 ASN A 15 14.613 1.730 -0.392 1.00 0.00 O ATOM 205 ND2 ASN A 15 14.876 -0.222 -1.462 1.00 0.00 N ATOM 0 H ASN A 15 12.400 2.484 -4.084 1.00 0.00 H new ATOM 0 HA ASN A 15 13.331 3.245 -1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 15 13.546 1.089 -3.286 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.174 1.733 -3.378 1.00 0.00 H new ATOM 0 HD21 ASN A 15 15.108 -0.715 -0.600 1.00 0.00 H new ATOM 0 HD22 ASN A 15 14.855 -0.727 -2.348 1.00 0.00 H new ATOM 212 N PRO A 16 14.965 5.089 -1.875 1.00 0.00 N ATOM 213 CA PRO A 16 16.005 6.117 -1.936 1.00 0.00 C ATOM 214 C PRO A 16 17.375 5.556 -1.566 1.00 0.00 C ATOM 215 O PRO A 16 18.257 6.282 -1.109 1.00 0.00 O ATOM 216 CB PRO A 16 15.544 7.141 -0.901 1.00 0.00 C ATOM 217 CG PRO A 16 14.767 6.345 0.091 1.00 0.00 C ATOM 218 CD PRO A 16 14.104 5.240 -0.688 1.00 0.00 C ATOM 0 HA PRO A 16 16.124 6.533 -2.937 1.00 0.00 H new ATOM 0 HB2 PRO A 16 16.392 7.641 -0.432 1.00 0.00 H new ATOM 0 HB3 PRO A 16 14.929 7.917 -1.357 1.00 0.00 H new ATOM 0 HG2 PRO A 16 15.421 5.939 0.863 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.026 6.966 0.594 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.052 4.317 -0.110 1.00 0.00 H new ATOM 0 HD3 PRO A 16 13.082 5.501 -0.964 1.00 0.00 H new ATOM 226 N PHE A 17 17.537 4.253 -1.768 1.00 0.00 N ATOM 227 CA PHE A 17 18.784 3.570 -1.463 1.00 0.00 C ATOM 228 C PHE A 17 19.204 2.690 -2.631 1.00 0.00 C ATOM 229 O PHE A 17 20.312 2.810 -3.154 1.00 0.00 O ATOM 230 CB PHE A 17 18.616 2.709 -0.215 1.00 0.00 C ATOM 231 CG PHE A 17 19.866 1.981 0.179 1.00 0.00 C ATOM 232 CD1 PHE A 17 20.234 0.811 -0.464 1.00 0.00 C ATOM 233 CD2 PHE A 17 20.673 2.470 1.191 1.00 0.00 C ATOM 234 CE1 PHE A 17 21.386 0.140 -0.102 1.00 0.00 C ATOM 235 CE2 PHE A 17 21.826 1.804 1.558 1.00 0.00 C ATOM 236 CZ PHE A 17 22.184 0.638 0.911 1.00 0.00 C ATOM 0 H PHE A 17 16.810 3.645 -2.146 1.00 0.00 H new ATOM 0 HA PHE A 17 19.555 4.320 -1.285 1.00 0.00 H new ATOM 0 HB2 PHE A 17 18.296 3.341 0.613 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.821 1.984 -0.387 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.614 0.419 -1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.398 3.382 1.699 1.00 0.00 H new ATOM 0 HE1 PHE A 17 21.663 -0.772 -0.610 1.00 0.00 H new ATOM 0 HE2 PHE A 17 22.447 2.195 2.350 1.00 0.00 H new ATOM 0 HZ PHE A 17 23.086 0.116 1.196 1.00 0.00 H new ATOM 246 N PHE A 18 18.300 1.807 -3.033 1.00 0.00 N ATOM 247 CA PHE A 18 18.552 0.897 -4.141 1.00 0.00 C ATOM 248 C PHE A 18 18.558 1.653 -5.460 1.00 0.00 C ATOM 249 O PHE A 18 19.123 1.193 -6.453 1.00 0.00 O ATOM 250 CB PHE A 18 17.482 -0.192 -4.175 1.00 0.00 C ATOM 251 CG PHE A 18 18.039 -1.579 -4.288 1.00 0.00 C ATOM 252 CD1 PHE A 18 18.719 -2.151 -3.229 1.00 0.00 C ATOM 253 CD2 PHE A 18 17.883 -2.309 -5.455 1.00 0.00 C ATOM 254 CE1 PHE A 18 19.236 -3.428 -3.328 1.00 0.00 C ATOM 255 CE2 PHE A 18 18.398 -3.586 -5.562 1.00 0.00 C ATOM 256 CZ PHE A 18 19.076 -4.147 -4.497 1.00 0.00 C ATOM 0 H PHE A 18 17.380 1.702 -2.605 1.00 0.00 H new ATOM 0 HA PHE A 18 19.530 0.437 -3.996 1.00 0.00 H new ATOM 0 HB2 PHE A 18 16.879 -0.125 -3.270 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.815 -0.008 -5.017 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.848 -1.593 -2.313 1.00 0.00 H new ATOM 0 HD2 PHE A 18 17.353 -1.875 -6.290 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.764 -3.864 -2.493 1.00 0.00 H new ATOM 0 HE2 PHE A 18 18.271 -4.145 -6.477 1.00 0.00 H new ATOM 0 HZ PHE A 18 19.480 -5.145 -4.578 1.00 0.00 H new ATOM 266 N SER A 19 17.916 2.814 -5.463 1.00 0.00 N ATOM 267 CA SER A 19 17.836 3.639 -6.657 1.00 0.00 C ATOM 268 C SER A 19 19.169 3.676 -7.390 1.00 0.00 C ATOM 269 O SER A 19 20.118 4.326 -6.953 1.00 0.00 O ATOM 270 CB SER A 19 17.398 5.057 -6.298 1.00 0.00 C ATOM 271 OG SER A 19 18.275 5.640 -5.350 1.00 0.00 O ATOM 0 H SER A 19 17.442 3.205 -4.648 1.00 0.00 H new ATOM 0 HA SER A 19 17.093 3.195 -7.320 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.371 5.671 -7.198 1.00 0.00 H new ATOM 0 HB3 SER A 19 16.385 5.037 -5.896 1.00 0.00 H new ATOM 0 HG SER A 19 19.198 5.382 -5.556 1.00 0.00 H new ATOM 277 N GLN A 20 19.224 2.976 -8.515 1.00 0.00 N ATOM 278 CA GLN A 20 20.432 2.922 -9.330 1.00 0.00 C ATOM 279 C GLN A 20 20.161 3.492 -10.715 1.00 0.00 C ATOM 280 O GLN A 20 19.008 3.613 -11.129 1.00 0.00 O ATOM 281 CB GLN A 20 20.930 1.479 -9.462 1.00 0.00 C ATOM 282 CG GLN A 20 21.758 0.997 -8.282 1.00 0.00 C ATOM 283 CD GLN A 20 22.370 2.135 -7.489 1.00 0.00 C ATOM 284 OE1 GLN A 20 23.183 2.901 -8.007 1.00 0.00 O ATOM 285 NE2 GLN A 20 21.980 2.253 -6.226 1.00 0.00 N ATOM 0 H GLN A 20 18.443 2.435 -8.886 1.00 0.00 H new ATOM 0 HA GLN A 20 21.199 3.519 -8.838 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.071 0.819 -9.583 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.527 1.394 -10.370 1.00 0.00 H new ATOM 0 HG2 GLN A 20 21.129 0.398 -7.623 1.00 0.00 H new ATOM 0 HG3 GLN A 20 22.552 0.344 -8.644 1.00 0.00 H new ATOM 0 HE21 GLN A 20 21.304 1.596 -5.838 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.356 3.001 -5.644 1.00 0.00 H new ATOM 294 N PRO A 21 21.222 3.835 -11.459 1.00 0.00 N ATOM 295 CA PRO A 21 21.086 4.374 -12.813 1.00 0.00 C ATOM 296 C PRO A 21 20.440 3.357 -13.744 1.00 0.00 C ATOM 297 O PRO A 21 21.051 2.899 -14.710 1.00 0.00 O ATOM 298 CB PRO A 21 22.531 4.661 -13.237 1.00 0.00 C ATOM 299 CG PRO A 21 23.366 3.793 -12.359 1.00 0.00 C ATOM 300 CD PRO A 21 22.629 3.705 -11.052 1.00 0.00 C ATOM 0 HA PRO A 21 20.450 5.258 -12.852 1.00 0.00 H new ATOM 0 HB2 PRO A 21 22.688 4.426 -14.290 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.780 5.714 -13.104 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.501 2.805 -12.800 1.00 0.00 H new ATOM 0 HG3 PRO A 21 24.360 4.218 -12.220 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.817 2.759 -10.545 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.926 4.498 -10.366 1.00 0.00 H new ATOM 308 N GLY A 22 19.199 3.003 -13.431 1.00 0.00 N ATOM 309 CA GLY A 22 18.470 2.032 -14.227 1.00 0.00 C ATOM 310 C GLY A 22 17.677 1.049 -13.378 1.00 0.00 C ATOM 311 O GLY A 22 17.218 0.023 -13.880 1.00 0.00 O ATOM 0 H GLY A 22 18.681 3.374 -12.634 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.790 2.556 -14.898 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.172 1.481 -14.852 1.00 0.00 H new ATOM 315 N ALA A 23 17.509 1.358 -12.092 1.00 0.00 N ATOM 316 CA ALA A 23 16.760 0.489 -11.189 1.00 0.00 C ATOM 317 C ALA A 23 16.475 1.181 -9.875 1.00 0.00 C ATOM 318 O ALA A 23 17.331 1.288 -8.996 1.00 0.00 O ATOM 319 CB ALA A 23 17.503 -0.815 -10.961 1.00 0.00 C ATOM 0 H ALA A 23 17.881 2.201 -11.655 1.00 0.00 H new ATOM 0 HA ALA A 23 15.804 0.261 -11.660 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.928 -1.448 -10.285 1.00 0.00 H new ATOM 0 HB2 ALA A 23 17.637 -1.328 -11.913 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.478 -0.606 -10.521 1.00 0.00 H new ATOM 325 N PRO A 24 15.257 1.699 -9.767 1.00 0.00 N ATOM 326 CA PRO A 24 14.776 2.442 -8.630 1.00 0.00 C ATOM 327 C PRO A 24 13.767 1.690 -7.772 1.00 0.00 C ATOM 328 O PRO A 24 12.558 1.825 -7.959 1.00 0.00 O ATOM 329 CB PRO A 24 14.100 3.598 -9.353 1.00 0.00 C ATOM 330 CG PRO A 24 13.599 3.016 -10.651 1.00 0.00 C ATOM 331 CD PRO A 24 14.231 1.660 -10.798 1.00 0.00 C ATOM 0 HA PRO A 24 15.561 2.696 -7.918 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.280 4.006 -8.762 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.800 4.414 -9.532 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.512 2.936 -10.644 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.866 3.659 -11.490 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.515 0.855 -10.633 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.654 1.511 -11.791 1.00 0.00 H new ATOM 339 N ILE A 25 14.272 0.912 -6.826 1.00 0.00 N ATOM 340 CA ILE A 25 13.445 0.157 -5.927 1.00 0.00 C ATOM 341 C ILE A 25 12.336 0.995 -5.324 1.00 0.00 C ATOM 342 O ILE A 25 12.076 2.108 -5.773 1.00 0.00 O ATOM 343 CB ILE A 25 14.332 -0.452 -4.858 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.207 -1.458 -5.543 1.00 0.00 C ATOM 345 CG2 ILE A 25 13.507 -1.140 -3.797 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.372 -2.477 -6.264 1.00 0.00 C ATOM 0 H ILE A 25 15.273 0.793 -6.668 1.00 0.00 H new ATOM 0 HA ILE A 25 12.944 -0.635 -6.484 1.00 0.00 H new ATOM 0 HB ILE A 25 14.918 0.324 -4.366 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.867 -0.954 -6.249 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.844 -1.954 -4.810 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.168 -1.568 -3.043 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.841 -0.416 -3.327 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.916 -1.934 -4.254 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.024 -3.199 -6.756 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.731 -2.994 -5.550 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.754 -1.979 -7.011 1.00 0.00 H new ATOM 358 N LEU A 26 11.619 0.419 -4.367 1.00 0.00 N ATOM 359 CA LEU A 26 10.472 1.082 -3.794 1.00 0.00 C ATOM 360 C LEU A 26 10.137 0.640 -2.393 1.00 0.00 C ATOM 361 O LEU A 26 10.976 0.180 -1.628 1.00 0.00 O ATOM 362 CB LEU A 26 9.319 0.726 -4.687 1.00 0.00 C ATOM 363 CG LEU A 26 9.753 -0.039 -5.913 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.741 -1.117 -6.230 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.952 0.903 -7.091 1.00 0.00 C ATOM 0 H LEU A 26 11.817 -0.503 -3.978 1.00 0.00 H new ATOM 0 HA LEU A 26 10.683 2.149 -3.727 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.600 0.129 -4.126 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.806 1.638 -4.994 1.00 0.00 H new ATOM 0 HG LEU A 26 10.711 -0.519 -5.714 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.060 -1.666 -7.116 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.664 -1.803 -5.386 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.769 -0.660 -6.416 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.265 0.332 -7.965 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.015 1.416 -7.309 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.719 1.637 -6.844 1.00 0.00 H new ATOM 377 N GLN A 27 8.867 0.806 -2.092 1.00 0.00 N ATOM 378 CA GLN A 27 8.317 0.441 -0.799 1.00 0.00 C ATOM 379 C GLN A 27 6.924 1.050 -0.618 1.00 0.00 C ATOM 380 O GLN A 27 6.731 1.967 0.180 1.00 0.00 O ATOM 381 CB GLN A 27 9.271 0.881 0.313 1.00 0.00 C ATOM 382 CG GLN A 27 8.663 0.832 1.709 1.00 0.00 C ATOM 383 CD GLN A 27 8.775 -0.539 2.346 1.00 0.00 C ATOM 384 OE1 GLN A 27 9.779 -1.233 2.180 1.00 0.00 O ATOM 385 NE2 GLN A 27 7.743 -0.938 3.080 1.00 0.00 N ATOM 0 H GLN A 27 8.182 1.199 -2.738 1.00 0.00 H new ATOM 0 HA GLN A 27 8.210 -0.642 -0.746 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.156 0.245 0.291 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.605 1.898 0.109 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.160 1.565 2.344 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.613 1.118 1.654 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.931 -0.331 3.191 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.762 -1.852 3.533 1.00 0.00 H new ATOM 394 N CYS A 28 5.957 0.529 -1.385 1.00 0.00 N ATOM 395 CA CYS A 28 4.571 1.006 -1.332 1.00 0.00 C ATOM 396 C CYS A 28 4.264 1.635 0.025 1.00 0.00 C ATOM 397 O CYS A 28 3.974 0.930 0.991 1.00 0.00 O ATOM 398 CB CYS A 28 3.586 -0.139 -1.602 1.00 0.00 C ATOM 399 SG CYS A 28 1.923 0.403 -2.117 1.00 0.00 S ATOM 0 H CYS A 28 6.112 -0.227 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 28 4.454 1.762 -2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.001 -0.784 -2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.495 -0.744 -0.700 1.00 0.00 H new ATOM 892 N VAL A 61 -0.256 -3.093 1.245 1.00 0.00 N ATOM 893 CA VAL A 61 0.759 -4.138 1.242 1.00 0.00 C ATOM 894 C VAL A 61 0.977 -4.688 -0.164 1.00 0.00 C ATOM 895 O VAL A 61 0.426 -5.728 -0.524 1.00 0.00 O ATOM 896 CB VAL A 61 0.378 -5.294 2.182 1.00 0.00 C ATOM 897 CG1 VAL A 61 1.606 -6.114 2.546 1.00 0.00 C ATOM 898 CG2 VAL A 61 -0.306 -4.759 3.431 1.00 0.00 C ATOM 0 HA VAL A 61 1.683 -3.683 1.598 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.323 -5.947 1.662 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.316 -6.927 3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 61 2.049 -6.527 1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 61 2.334 -5.476 3.048 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.569 -5.590 4.086 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.370 -4.084 3.955 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.210 -4.220 3.148 1.00 0.00 H new ATOM 908 N ALA A 62 1.788 -3.977 -0.946 1.00 0.00 N ATOM 909 CA ALA A 62 2.103 -4.368 -2.320 1.00 0.00 C ATOM 910 C ALA A 62 1.391 -5.648 -2.739 1.00 0.00 C ATOM 911 O ALA A 62 1.692 -6.730 -2.236 1.00 0.00 O ATOM 912 CB ALA A 62 3.605 -4.539 -2.476 1.00 0.00 C ATOM 0 H ALA A 62 2.245 -3.116 -0.646 1.00 0.00 H new ATOM 0 HA ALA A 62 1.748 -3.571 -2.973 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.834 -4.830 -3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.104 -3.598 -2.246 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.956 -5.312 -1.792 1.00 0.00 H new ATOM 918 N LYS A 63 0.471 -5.527 -3.692 1.00 0.00 N ATOM 919 CA LYS A 63 -0.244 -6.682 -4.203 1.00 0.00 C ATOM 920 C LYS A 63 0.777 -7.689 -4.681 1.00 0.00 C ATOM 921 O LYS A 63 0.654 -8.894 -4.463 1.00 0.00 O ATOM 922 CB LYS A 63 -1.153 -6.272 -5.360 1.00 0.00 C ATOM 923 CG LYS A 63 -2.321 -7.216 -5.578 1.00 0.00 C ATOM 924 CD LYS A 63 -3.301 -6.659 -6.598 1.00 0.00 C ATOM 925 CE LYS A 63 -4.663 -6.390 -5.977 1.00 0.00 C ATOM 926 NZ LYS A 63 -5.778 -6.784 -6.884 1.00 0.00 N ATOM 0 H LYS A 63 0.207 -4.641 -4.122 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.866 -7.114 -3.419 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -1.537 -5.269 -5.172 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.562 -6.221 -6.275 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.951 -8.183 -5.917 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.835 -7.386 -4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.903 -5.735 -7.019 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -3.409 -7.364 -7.422 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.748 -6.938 -5.039 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.749 -5.330 -5.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.688 -6.584 -6.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -5.713 -6.243 -7.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.712 -7.801 -7.094 1.00 0.00 H new ATOM 940 N SER A 64 1.810 -7.151 -5.309 1.00 0.00 N ATOM 941 CA SER A 64 2.914 -7.939 -5.811 1.00 0.00 C ATOM 942 C SER A 64 4.214 -7.324 -5.322 1.00 0.00 C ATOM 943 O SER A 64 4.197 -6.292 -4.651 1.00 0.00 O ATOM 944 CB SER A 64 2.896 -7.997 -7.341 1.00 0.00 C ATOM 945 OG SER A 64 1.777 -8.727 -7.812 1.00 0.00 O ATOM 0 H SER A 64 1.903 -6.150 -5.484 1.00 0.00 H new ATOM 0 HA SER A 64 2.824 -8.960 -5.441 1.00 0.00 H new ATOM 0 HB2 SER A 64 2.870 -6.985 -7.746 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.814 -8.461 -7.701 1.00 0.00 H new ATOM 0 HG SER A 64 1.789 -8.747 -8.792 1.00 0.00 H new ATOM 951 N TYR A 65 5.336 -7.942 -5.644 1.00 0.00 N ATOM 952 CA TYR A 65 6.616 -7.410 -5.206 1.00 0.00 C ATOM 953 C TYR A 65 7.769 -7.946 -6.023 1.00 0.00 C ATOM 954 O TYR A 65 7.720 -9.059 -6.548 1.00 0.00 O ATOM 955 CB TYR A 65 6.869 -7.753 -3.739 1.00 0.00 C ATOM 956 CG TYR A 65 6.438 -9.147 -3.349 1.00 0.00 C ATOM 957 CD1 TYR A 65 7.298 -10.227 -3.504 1.00 0.00 C ATOM 958 CD2 TYR A 65 5.179 -9.382 -2.814 1.00 0.00 C ATOM 959 CE1 TYR A 65 6.914 -11.502 -3.139 1.00 0.00 C ATOM 960 CE2 TYR A 65 4.787 -10.654 -2.447 1.00 0.00 C ATOM 961 CZ TYR A 65 5.658 -11.711 -2.611 1.00 0.00 C ATOM 962 OH TYR A 65 5.272 -12.979 -2.244 1.00 0.00 O ATOM 0 H TYR A 65 5.389 -8.797 -6.197 1.00 0.00 H new ATOM 0 HA TYR A 65 6.561 -6.330 -5.341 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.933 -7.641 -3.529 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.343 -7.033 -3.113 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.283 -10.067 -3.917 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.495 -8.557 -2.683 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.594 -12.331 -3.267 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.803 -10.821 -2.034 1.00 0.00 H new ATOM 0 HH TYR A 65 4.359 -12.953 -1.889 1.00 0.00 H new ATOM 972 N ASN A 66 8.830 -7.161 -6.072 1.00 0.00 N ATOM 973 CA ASN A 66 10.042 -7.574 -6.769 1.00 0.00 C ATOM 974 C ASN A 66 11.202 -7.423 -5.814 1.00 0.00 C ATOM 975 O ASN A 66 12.343 -7.151 -6.190 1.00 0.00 O ATOM 976 CB ASN A 66 10.261 -6.765 -8.042 1.00 0.00 C ATOM 977 CG ASN A 66 10.338 -7.637 -9.279 1.00 0.00 C ATOM 978 OD1 ASN A 66 9.479 -7.566 -10.159 1.00 0.00 O ATOM 979 ND2 ASN A 66 11.372 -8.467 -9.354 1.00 0.00 N ATOM 0 H ASN A 66 8.881 -6.238 -5.641 1.00 0.00 H new ATOM 0 HA ASN A 66 9.950 -8.614 -7.082 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.448 -6.048 -8.157 1.00 0.00 H new ATOM 0 HB3 ASN A 66 11.182 -6.190 -7.949 1.00 0.00 H new ATOM 0 HD21 ASN A 66 11.478 -9.078 -10.164 1.00 0.00 H new ATOM 0 HD22 ASN A 66 12.061 -8.493 -8.602 1.00 0.00 H new ATOM 986 N ARG A 67 10.839 -7.605 -4.563 1.00 0.00 N ATOM 987 CA ARG A 67 11.740 -7.515 -3.422 1.00 0.00 C ATOM 988 C ARG A 67 13.199 -7.428 -3.836 1.00 0.00 C ATOM 989 O ARG A 67 13.673 -8.174 -4.693 1.00 0.00 O ATOM 990 CB ARG A 67 11.517 -8.716 -2.504 1.00 0.00 C ATOM 991 CG ARG A 67 11.306 -10.004 -3.267 1.00 0.00 C ATOM 992 CD ARG A 67 11.836 -11.208 -2.504 1.00 0.00 C ATOM 993 NE ARG A 67 13.281 -11.357 -2.651 1.00 0.00 N ATOM 994 CZ ARG A 67 13.983 -12.324 -2.071 1.00 0.00 C ATOM 995 NH1 ARG A 67 13.375 -13.225 -1.313 1.00 0.00 N ATOM 996 NH2 ARG A 67 15.295 -12.391 -2.251 1.00 0.00 N ATOM 0 H ARG A 67 9.879 -7.827 -4.298 1.00 0.00 H new ATOM 0 HA ARG A 67 11.511 -6.591 -2.890 1.00 0.00 H new ATOM 0 HB2 ARG A 67 12.377 -8.827 -1.843 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.650 -8.528 -1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.243 -10.139 -3.465 1.00 0.00 H new ATOM 0 HG3 ARG A 67 11.804 -9.939 -4.234 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.588 -11.105 -1.448 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.340 -12.111 -2.862 1.00 0.00 H new ATOM 0 HE ARG A 67 13.779 -10.681 -3.231 1.00 0.00 H new ATOM 0 HH11 ARG A 67 12.366 -13.177 -1.174 1.00 0.00 H new ATOM 0 HH12 ARG A 67 13.916 -13.967 -0.869 1.00 0.00 H new ATOM 0 HH21 ARG A 67 15.766 -11.700 -2.835 1.00 0.00 H new ATOM 0 HH22 ARG A 67 15.834 -13.134 -1.805 1.00 0.00 H new ATOM 1010 N VAL A 68 13.899 -6.504 -3.198 1.00 0.00 N ATOM 1011 CA VAL A 68 15.312 -6.278 -3.458 1.00 0.00 C ATOM 1012 C VAL A 68 16.042 -5.927 -2.173 1.00 0.00 C ATOM 1013 O VAL A 68 16.841 -4.993 -2.141 1.00 0.00 O ATOM 1014 CB VAL A 68 15.529 -5.134 -4.475 1.00 0.00 C ATOM 1015 CG1 VAL A 68 14.528 -5.222 -5.618 1.00 0.00 C ATOM 1016 CG2 VAL A 68 15.430 -3.775 -3.788 1.00 0.00 C ATOM 0 H VAL A 68 13.504 -5.890 -2.486 1.00 0.00 H new ATOM 0 HA VAL A 68 15.710 -7.203 -3.874 1.00 0.00 H new ATOM 0 HB VAL A 68 16.531 -5.242 -4.890 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.703 -4.406 -6.319 1.00 0.00 H new ATOM 0 HG12 VAL A 68 14.648 -6.175 -6.134 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.515 -5.149 -5.221 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.586 -2.984 -4.522 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.442 -3.665 -3.340 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.191 -3.704 -3.011 1.00 0.00 H new ATOM 1026 N THR A 69 15.753 -6.677 -1.119 1.00 0.00 N ATOM 1027 CA THR A 69 16.369 -6.444 0.186 1.00 0.00 C ATOM 1028 C THR A 69 17.475 -5.401 0.083 1.00 0.00 C ATOM 1029 O THR A 69 18.452 -5.591 -0.643 1.00 0.00 O ATOM 1030 CB THR A 69 16.943 -7.733 0.760 1.00 0.00 C ATOM 1031 OG1 THR A 69 15.914 -8.653 1.079 1.00 0.00 O ATOM 1032 CG2 THR A 69 17.756 -7.492 2.011 1.00 0.00 C ATOM 0 H THR A 69 15.094 -7.455 -1.139 1.00 0.00 H new ATOM 0 HA THR A 69 15.590 -6.077 0.854 1.00 0.00 H new ATOM 0 HB THR A 69 17.591 -8.142 -0.015 1.00 0.00 H new ATOM 0 HG1 THR A 69 16.309 -9.472 1.444 1.00 0.00 H new ATOM 0 HG21 THR A 69 18.143 -8.441 2.382 1.00 0.00 H new ATOM 0 HG22 THR A 69 18.587 -6.825 1.782 1.00 0.00 H new ATOM 0 HG23 THR A 69 17.124 -7.035 2.773 1.00 0.00 H new ATOM 1040 N VAL A 70 17.315 -4.297 0.795 1.00 0.00 N ATOM 1041 CA VAL A 70 18.303 -3.228 0.753 1.00 0.00 C ATOM 1042 C VAL A 70 18.853 -2.880 2.121 1.00 0.00 C ATOM 1043 O VAL A 70 18.597 -3.558 3.113 1.00 0.00 O ATOM 1044 CB VAL A 70 17.733 -1.942 0.123 1.00 0.00 C ATOM 1045 CG1 VAL A 70 16.975 -2.265 -1.155 1.00 0.00 C ATOM 1046 CG2 VAL A 70 16.830 -1.203 1.098 1.00 0.00 C ATOM 0 H VAL A 70 16.517 -4.117 1.405 1.00 0.00 H new ATOM 0 HA VAL A 70 19.112 -3.618 0.135 1.00 0.00 H new ATOM 0 HB VAL A 70 18.572 -1.291 -0.120 1.00 0.00 H new ATOM 0 HG11 VAL A 70 16.580 -1.345 -1.586 1.00 0.00 H new ATOM 0 HG12 VAL A 70 17.649 -2.739 -1.868 1.00 0.00 H new ATOM 0 HG13 VAL A 70 16.152 -2.943 -0.928 1.00 0.00 H new ATOM 0 HG21 VAL A 70 16.444 -0.301 0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 70 15.998 -1.847 1.383 1.00 0.00 H new ATOM 0 HG23 VAL A 70 17.400 -0.931 1.987 1.00 0.00 H new ATOM 1056 N MET A 71 19.614 -1.802 2.142 1.00 0.00 N ATOM 1057 CA MET A 71 20.228 -1.304 3.356 1.00 0.00 C ATOM 1058 C MET A 71 20.666 -2.432 4.275 1.00 0.00 C ATOM 1059 O MET A 71 21.444 -3.304 3.888 1.00 0.00 O ATOM 1060 CB MET A 71 19.265 -0.369 4.082 1.00 0.00 C ATOM 1061 CG MET A 71 19.081 0.948 3.367 1.00 0.00 C ATOM 1062 SD MET A 71 18.172 2.160 4.343 1.00 0.00 S ATOM 1063 CE MET A 71 17.796 3.387 3.093 1.00 0.00 C ATOM 0 H MET A 71 19.824 -1.246 1.313 1.00 0.00 H new ATOM 0 HA MET A 71 21.124 -0.751 3.073 1.00 0.00 H new ATOM 0 HB2 MET A 71 18.297 -0.860 4.185 1.00 0.00 H new ATOM 0 HB3 MET A 71 19.637 -0.182 5.089 1.00 0.00 H new ATOM 0 HG2 MET A 71 20.059 1.356 3.111 1.00 0.00 H new ATOM 0 HG3 MET A 71 18.553 0.775 2.429 1.00 0.00 H new ATOM 0 HE1 MET A 71 17.144 4.151 3.517 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.720 3.850 2.748 1.00 0.00 H new ATOM 0 HE3 MET A 71 17.294 2.908 2.252 1.00 0.00 H new ATOM 1073 N GLY A 72 20.168 -2.393 5.497 1.00 0.00 N ATOM 1074 CA GLY A 72 20.513 -3.394 6.476 1.00 0.00 C ATOM 1075 C GLY A 72 19.634 -4.624 6.388 1.00 0.00 C ATOM 1076 O GLY A 72 19.262 -5.206 7.407 1.00 0.00 O ATOM 0 H GLY A 72 19.523 -1.676 5.831 1.00 0.00 H new ATOM 0 HA2 GLY A 72 21.554 -3.686 6.340 1.00 0.00 H new ATOM 0 HA3 GLY A 72 20.430 -2.964 7.474 1.00 0.00 H new ATOM 1080 N GLY A 73 19.300 -5.017 5.166 1.00 0.00 N ATOM 1081 CA GLY A 73 18.457 -6.181 4.963 1.00 0.00 C ATOM 1082 C GLY A 73 17.016 -5.796 4.709 1.00 0.00 C ATOM 1083 O GLY A 73 16.100 -6.590 4.925 1.00 0.00 O ATOM 0 H GLY A 73 19.598 -4.550 4.309 1.00 0.00 H new ATOM 0 HA2 GLY A 73 18.833 -6.759 4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 73 18.511 -6.826 5.840 1.00 0.00 H new ATOM 1087 N PHE A 74 16.822 -4.566 4.249 1.00 0.00 N ATOM 1088 CA PHE A 74 15.494 -4.050 3.956 1.00 0.00 C ATOM 1089 C PHE A 74 14.704 -5.028 3.100 1.00 0.00 C ATOM 1090 O PHE A 74 15.182 -6.116 2.783 1.00 0.00 O ATOM 1091 CB PHE A 74 15.609 -2.700 3.247 1.00 0.00 C ATOM 1092 CG PHE A 74 15.543 -1.531 4.188 1.00 0.00 C ATOM 1093 CD1 PHE A 74 16.387 -1.463 5.286 1.00 0.00 C ATOM 1094 CD2 PHE A 74 14.638 -0.502 3.979 1.00 0.00 C ATOM 1095 CE1 PHE A 74 16.330 -0.393 6.158 1.00 0.00 C ATOM 1096 CE2 PHE A 74 14.577 0.572 4.848 1.00 0.00 C ATOM 1097 CZ PHE A 74 15.424 0.627 5.938 1.00 0.00 C ATOM 0 H PHE A 74 17.576 -3.903 4.070 1.00 0.00 H new ATOM 0 HA PHE A 74 14.959 -3.919 4.897 1.00 0.00 H new ATOM 0 HB2 PHE A 74 16.550 -2.664 2.698 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.808 -2.613 2.513 1.00 0.00 H new ATOM 0 HD1 PHE A 74 17.098 -2.257 5.462 1.00 0.00 H new ATOM 0 HD2 PHE A 74 13.973 -0.539 3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 74 16.992 -0.354 7.010 1.00 0.00 H new ATOM 0 HE2 PHE A 74 13.867 1.368 4.675 1.00 0.00 H new ATOM 0 HZ PHE A 74 15.378 1.466 6.617 1.00 0.00 H new ATOM 1107 N LYS A 75 13.491 -4.632 2.734 1.00 0.00 N ATOM 1108 CA LYS A 75 12.622 -5.469 1.918 1.00 0.00 C ATOM 1109 C LYS A 75 11.543 -4.625 1.247 1.00 0.00 C ATOM 1110 O LYS A 75 10.430 -4.498 1.757 1.00 0.00 O ATOM 1111 CB LYS A 75 11.980 -6.559 2.780 1.00 0.00 C ATOM 1112 CG LYS A 75 12.988 -7.358 3.589 1.00 0.00 C ATOM 1113 CD LYS A 75 12.399 -8.667 4.081 1.00 0.00 C ATOM 1114 CE LYS A 75 10.963 -8.497 4.547 1.00 0.00 C ATOM 1115 NZ LYS A 75 10.364 -9.792 4.974 1.00 0.00 N ATOM 0 H LYS A 75 13.086 -3.732 2.991 1.00 0.00 H new ATOM 0 HA LYS A 75 13.224 -5.941 1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 75 11.262 -6.099 3.459 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.420 -7.238 2.137 1.00 0.00 H new ATOM 0 HG2 LYS A 75 13.867 -7.561 2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 75 13.323 -6.766 4.441 1.00 0.00 H new ATOM 0 HD2 LYS A 75 12.437 -9.407 3.281 1.00 0.00 H new ATOM 0 HD3 LYS A 75 13.004 -9.053 4.901 1.00 0.00 H new ATOM 0 HE2 LYS A 75 10.931 -7.791 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.367 -8.069 3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 9.384 -9.635 5.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 10.371 -10.458 4.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 10.918 -10.188 5.760 1.00 0.00 H new ATOM 1129 N VAL A 76 11.888 -4.047 0.102 1.00 0.00 N ATOM 1130 CA VAL A 76 10.964 -3.205 -0.654 1.00 0.00 C ATOM 1131 C VAL A 76 10.055 -4.030 -1.502 1.00 0.00 C ATOM 1132 O VAL A 76 9.319 -3.505 -2.337 1.00 0.00 O ATOM 1133 CB VAL A 76 11.731 -2.273 -1.603 1.00 0.00 C ATOM 1134 CG1 VAL A 76 12.682 -1.385 -0.816 1.00 0.00 C ATOM 1135 CG2 VAL A 76 12.483 -3.157 -2.583 1.00 0.00 C ATOM 0 H VAL A 76 12.808 -4.147 -0.327 1.00 0.00 H new ATOM 0 HA VAL A 76 10.392 -2.634 0.078 1.00 0.00 H new ATOM 0 HB VAL A 76 11.052 -1.611 -2.140 1.00 0.00 H new ATOM 0 HG11 VAL A 76 13.219 -0.730 -1.502 1.00 0.00 H new ATOM 0 HG12 VAL A 76 12.114 -0.782 -0.107 1.00 0.00 H new ATOM 0 HG13 VAL A 76 13.395 -2.006 -0.274 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.044 -2.533 -3.279 1.00 0.00 H new ATOM 0 HG22 VAL A 76 13.172 -3.802 -2.037 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.773 -3.771 -3.137 1.00 0.00 H new ATOM 1145 N GLU A 77 10.134 -5.317 -1.300 1.00 0.00 N ATOM 1146 CA GLU A 77 9.335 -6.243 -2.087 1.00 0.00 C ATOM 1147 C GLU A 77 9.039 -5.555 -3.401 1.00 0.00 C ATOM 1148 O GLU A 77 7.902 -5.530 -3.864 1.00 0.00 O ATOM 1149 CB GLU A 77 8.038 -6.577 -1.348 1.00 0.00 C ATOM 1150 CG GLU A 77 7.785 -8.063 -1.196 1.00 0.00 C ATOM 1151 CD GLU A 77 8.294 -8.610 0.123 1.00 0.00 C ATOM 1152 OE1 GLU A 77 9.298 -8.076 0.638 1.00 0.00 O ATOM 1153 OE2 GLU A 77 7.689 -9.573 0.639 1.00 0.00 O ATOM 0 H GLU A 77 10.737 -5.756 -0.604 1.00 0.00 H new ATOM 0 HA GLU A 77 9.866 -7.180 -2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 77 8.067 -6.120 -0.359 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.201 -6.128 -1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.715 -8.256 -1.276 1.00 0.00 H new ATOM 0 HG3 GLU A 77 8.267 -8.595 -2.016 1.00 0.00 H new ATOM 1160 N ASN A 78 10.082 -4.907 -3.937 1.00 0.00 N ATOM 1161 CA ASN A 78 9.949 -4.090 -5.133 1.00 0.00 C ATOM 1162 C ASN A 78 8.504 -4.046 -5.521 1.00 0.00 C ATOM 1163 O ASN A 78 8.088 -4.640 -6.516 1.00 0.00 O ATOM 1164 CB ASN A 78 10.753 -4.559 -6.325 1.00 0.00 C ATOM 1165 CG ASN A 78 10.501 -3.615 -7.481 1.00 0.00 C ATOM 1166 OD1 ASN A 78 9.412 -3.059 -7.602 1.00 0.00 O ATOM 1167 ND2 ASN A 78 11.464 -3.442 -8.358 1.00 0.00 N ATOM 0 H ASN A 78 11.027 -4.938 -3.554 1.00 0.00 H new ATOM 0 HA ASN A 78 10.347 -3.110 -4.871 1.00 0.00 H new ATOM 0 HB2 ASN A 78 11.815 -4.581 -6.080 1.00 0.00 H new ATOM 0 HB3 ASN A 78 10.467 -5.575 -6.597 1.00 0.00 H new ATOM 0 HD21 ASN A 78 11.317 -2.834 -9.164 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.359 -3.916 -8.233 1.00 0.00 H new ATOM 1172 N HIS A 79 7.733 -3.388 -4.698 1.00 0.00 N ATOM 1173 CA HIS A 79 6.323 -3.324 -4.926 1.00 0.00 C ATOM 1174 C HIS A 79 6.016 -2.968 -6.353 1.00 0.00 C ATOM 1175 O HIS A 79 6.286 -1.871 -6.819 1.00 0.00 O ATOM 1176 CB HIS A 79 5.659 -2.381 -3.931 1.00 0.00 C ATOM 1177 CG HIS A 79 5.972 -2.814 -2.548 1.00 0.00 C ATOM 1178 ND1 HIS A 79 5.613 -2.164 -1.394 1.00 0.00 N ATOM 1179 CD2 HIS A 79 6.660 -3.899 -2.171 1.00 0.00 C ATOM 1180 CE1 HIS A 79 6.095 -2.870 -0.365 1.00 0.00 C ATOM 1181 NE2 HIS A 79 6.742 -3.941 -0.784 1.00 0.00 N ATOM 0 H HIS A 79 8.059 -2.892 -3.869 1.00 0.00 H new ATOM 0 HA HIS A 79 5.901 -4.315 -4.759 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.010 -1.362 -4.091 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.580 -2.375 -4.085 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.086 -4.630 -2.842 1.00 0.00 H new ATOM 0 HE1 HIS A 79 5.971 -2.599 0.673 1.00 0.00 H new ATOM 0 HE2 HIS A 79 7.204 -4.648 -0.212 1.00 0.00 H new ATOM 1189 N THR A 80 5.454 -3.932 -7.037 1.00 0.00 N ATOM 1190 CA THR A 80 5.082 -3.772 -8.428 1.00 0.00 C ATOM 1191 C THR A 80 3.574 -3.640 -8.523 1.00 0.00 C ATOM 1192 O THR A 80 3.023 -3.257 -9.555 1.00 0.00 O ATOM 1193 CB THR A 80 5.595 -4.958 -9.232 1.00 0.00 C ATOM 1194 OG1 THR A 80 4.618 -5.981 -9.314 1.00 0.00 O ATOM 1195 CG2 THR A 80 6.845 -5.549 -8.621 1.00 0.00 C ATOM 0 H THR A 80 5.240 -4.851 -6.650 1.00 0.00 H new ATOM 0 HA THR A 80 5.532 -2.870 -8.843 1.00 0.00 H new ATOM 0 HB THR A 80 5.822 -4.578 -10.228 1.00 0.00 H new ATOM 0 HG1 THR A 80 4.972 -6.730 -9.837 1.00 0.00 H new ATOM 0 HG21 THR A 80 7.180 -6.393 -9.223 1.00 0.00 H new ATOM 0 HG22 THR A 80 7.628 -4.791 -8.590 1.00 0.00 H new ATOM 0 HG23 THR A 80 6.629 -5.889 -7.608 1.00 0.00 H new ATOM 1203 N ALA A 81 2.922 -3.941 -7.406 1.00 0.00 N ATOM 1204 CA ALA A 81 1.474 -3.844 -7.300 1.00 0.00 C ATOM 1205 C ALA A 81 1.084 -3.557 -5.856 1.00 0.00 C ATOM 1206 O ALA A 81 1.694 -4.091 -4.932 1.00 0.00 O ATOM 1207 CB ALA A 81 0.813 -5.122 -7.793 1.00 0.00 C ATOM 0 H ALA A 81 3.382 -4.258 -6.552 1.00 0.00 H new ATOM 0 HA ALA A 81 1.127 -3.024 -7.929 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -0.269 -5.029 -7.705 1.00 0.00 H new ATOM 0 HB2 ALA A 81 1.079 -5.290 -8.836 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.155 -5.964 -7.191 1.00 0.00 H new ATOM 1213 N CYS A 82 0.081 -2.706 -5.658 1.00 0.00 N ATOM 1214 CA CYS A 82 -0.365 -2.358 -4.310 1.00 0.00 C ATOM 1215 C CYS A 82 -1.853 -2.632 -4.131 1.00 0.00 C ATOM 1216 O CYS A 82 -2.588 -2.798 -5.104 1.00 0.00 O ATOM 1217 CB CYS A 82 -0.084 -0.885 -4.010 1.00 0.00 C ATOM 1218 SG CYS A 82 1.684 -0.467 -3.937 1.00 0.00 S ATOM 0 H CYS A 82 -0.436 -2.247 -6.408 1.00 0.00 H new ATOM 0 HA CYS A 82 0.194 -2.983 -3.613 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -0.560 -0.272 -4.775 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.548 -0.624 -3.059 1.00 0.00 H new ATOM 1223 N HIS A 83 -2.289 -2.665 -2.877 1.00 0.00 N ATOM 1224 CA HIS A 83 -3.690 -2.903 -2.556 1.00 0.00 C ATOM 1225 C HIS A 83 -3.934 -2.746 -1.061 1.00 0.00 C ATOM 1226 O HIS A 83 -3.480 -3.558 -0.255 1.00 0.00 O ATOM 1227 CB HIS A 83 -4.120 -4.296 -3.012 1.00 0.00 C ATOM 1228 CG HIS A 83 -3.430 -5.405 -2.284 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -4.108 -6.410 -1.626 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -2.113 -5.668 -2.112 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -3.238 -7.241 -1.080 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -2.022 -6.813 -1.361 1.00 0.00 N ATOM 0 H HIS A 83 -1.689 -2.529 -2.063 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.287 -2.162 -3.087 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -5.197 -4.398 -2.875 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.924 -4.396 -4.079 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.288 -5.085 -2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -3.481 -8.121 -0.502 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.154 -7.261 -1.067 1.00 0.00 H new