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= -0.0498 X(o=-0.05,f=-0.39) USER MOD Single : A 15 ASN : amide:sc= -12.5! C(o=-12!,f=-16!) USER MOD Single : A 19 SER OG : rot 45:sc= 0.673 USER MOD Single : A 20 GLN : amide:sc= -0.849 X(o=-0.85,f=-1.2) USER MOD Single : A 27 GLN : amide:sc= -1.4 K(o=-1.4,f=-0.12) 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= -0.0834 K(o=-0.083,f=-1.1) USER MOD Single : A 69 THR OG1 : rot -58:sc= 0.141 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.67! C(o=-7.7!,f=-11!) USER MOD Single : A 79 HIS : no HE2:sc= -24.7! C(o=-25!,f=-28!) USER MOD Single : A 80 THR OG1 : rot -44:sc= -2.01! USER MOD Single : A 83 HIS : no HD1:sc= -2.08 K(o=-2.1,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 -7.551 5.517 -1.940 1.00 0.00 N ATOM 148 CA LEU A 12 -8.799 4.859 -2.325 1.00 0.00 C ATOM 149 C LEU A 12 -9.266 5.308 -3.685 1.00 0.00 C ATOM 150 O LEU A 12 -9.463 6.496 -3.937 1.00 0.00 O ATOM 151 CB LEU A 12 -9.900 5.094 -1.302 1.00 0.00 C ATOM 152 CG LEU A 12 -9.792 4.230 -0.050 1.00 0.00 C ATOM 153 CD1 LEU A 12 -8.373 4.231 0.497 1.00 0.00 C ATOM 154 CD2 LEU A 12 -10.769 4.719 0.998 1.00 0.00 C ATOM 0 HA LEU A 12 -8.585 3.791 -2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.887 6.143 -1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.864 4.908 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.042 3.203 -0.316 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.327 3.607 1.389 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.692 3.837 -0.257 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.082 5.250 0.752 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.687 4.098 1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.540 5.754 1.254 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.784 4.658 0.606 1.00 0.00 H new ATOM 166 N GLN A 13 -9.458 4.335 -4.556 1.00 0.00 N ATOM 167 CA GLN A 13 -9.926 4.614 -5.894 1.00 0.00 C ATOM 168 C GLN A 13 -11.417 4.450 -5.953 1.00 0.00 C ATOM 169 O GLN A 13 -11.960 3.755 -6.811 1.00 0.00 O ATOM 170 CB GLN A 13 -9.265 3.707 -6.897 1.00 0.00 C ATOM 171 CG GLN A 13 -7.763 3.896 -6.966 1.00 0.00 C ATOM 172 CD GLN A 13 -7.247 4.020 -8.388 1.00 0.00 C ATOM 173 OE1 GLN A 13 -7.785 3.412 -9.312 1.00 0.00 O ATOM 174 NE2 GLN A 13 -6.197 4.815 -8.569 1.00 0.00 N ATOM 0 H GLN A 13 -9.297 3.347 -4.358 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.665 5.642 -6.144 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.484 2.670 -6.641 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.694 3.889 -7.882 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -7.488 4.790 -6.406 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.273 3.052 -6.480 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.782 5.300 -7.774 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.807 4.940 -9.503 1.00 0.00 H new ATOM 183 N GLU A 14 -12.046 5.085 -4.998 1.00 0.00 N ATOM 184 CA GLU A 14 -13.493 5.045 -4.842 1.00 0.00 C ATOM 185 C GLU A 14 -14.141 4.293 -5.979 1.00 0.00 C ATOM 186 O GLU A 14 -14.001 4.642 -7.149 1.00 0.00 O ATOM 187 CB GLU A 14 -14.099 6.432 -4.744 1.00 0.00 C ATOM 188 CG GLU A 14 -15.621 6.418 -4.713 1.00 0.00 C ATOM 189 CD GLU A 14 -16.229 7.617 -5.414 1.00 0.00 C ATOM 190 OE1 GLU A 14 -15.547 8.659 -5.507 1.00 0.00 O ATOM 191 OE2 GLU A 14 -17.388 7.514 -5.870 1.00 0.00 O ATOM 0 H GLU A 14 -11.572 5.652 -4.296 1.00 0.00 H new ATOM 0 HA GLU A 14 -13.687 4.523 -3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -13.728 6.921 -3.844 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -13.764 7.029 -5.592 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -15.982 5.504 -5.185 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -15.960 6.397 -3.677 1.00 0.00 H new ATOM 198 N ASN A 15 -14.833 3.253 -5.603 1.00 0.00 N ATOM 199 CA ASN A 15 -15.513 2.389 -6.537 1.00 0.00 C ATOM 200 C ASN A 15 -16.679 3.076 -7.229 1.00 0.00 C ATOM 201 O ASN A 15 -17.755 3.222 -6.650 1.00 0.00 O ATOM 202 CB ASN A 15 -16.001 1.146 -5.817 1.00 0.00 C ATOM 203 CG ASN A 15 -15.542 -0.119 -6.491 1.00 0.00 C ATOM 204 OD1 ASN A 15 -16.132 -0.575 -7.470 1.00 0.00 O ATOM 205 ND2 ASN A 15 -14.478 -0.686 -5.965 1.00 0.00 N ATOM 0 H ASN A 15 -14.944 2.975 -4.628 1.00 0.00 H new ATOM 0 HA ASN A 15 -14.795 2.120 -7.312 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -15.640 1.159 -4.788 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -17.090 1.158 -5.773 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -14.105 -1.545 -6.370 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.026 -0.267 -5.152 1.00 0.00 H new ATOM 212 N PRO A 16 -16.501 3.456 -8.504 1.00 0.00 N ATOM 213 CA PRO A 16 -17.564 4.066 -9.288 1.00 0.00 C ATOM 214 C PRO A 16 -18.484 2.976 -9.804 1.00 0.00 C ATOM 215 O PRO A 16 -19.391 3.206 -10.604 1.00 0.00 O ATOM 216 CB PRO A 16 -16.808 4.740 -10.427 1.00 0.00 C ATOM 217 CG PRO A 16 -15.613 3.874 -10.642 1.00 0.00 C ATOM 218 CD PRO A 16 -15.272 3.265 -9.301 1.00 0.00 C ATOM 0 HA PRO A 16 -18.189 4.767 -8.735 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -17.420 4.804 -11.327 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -16.519 5.758 -10.165 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -15.825 3.098 -11.377 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -14.776 4.457 -11.026 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -15.016 2.210 -9.395 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -14.417 3.761 -8.842 1.00 0.00 H new ATOM 226 N PHE A 17 -18.208 1.777 -9.308 1.00 0.00 N ATOM 227 CA PHE A 17 -18.945 0.580 -9.649 1.00 0.00 C ATOM 228 C PHE A 17 -20.051 0.345 -8.638 1.00 0.00 C ATOM 229 O PHE A 17 -21.236 0.364 -8.971 1.00 0.00 O ATOM 230 CB PHE A 17 -17.987 -0.609 -9.640 1.00 0.00 C ATOM 231 CG PHE A 17 -18.308 -1.647 -10.664 1.00 0.00 C ATOM 232 CD1 PHE A 17 -19.466 -2.395 -10.567 1.00 0.00 C ATOM 233 CD2 PHE A 17 -17.448 -1.872 -11.721 1.00 0.00 C ATOM 234 CE1 PHE A 17 -19.763 -3.356 -11.514 1.00 0.00 C ATOM 235 CE2 PHE A 17 -17.736 -2.830 -12.673 1.00 0.00 C ATOM 236 CZ PHE A 17 -18.896 -3.574 -12.569 1.00 0.00 C ATOM 0 H PHE A 17 -17.450 1.612 -8.645 1.00 0.00 H new ATOM 0 HA PHE A 17 -19.389 0.695 -10.638 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -16.972 -0.248 -9.808 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -18.003 -1.069 -8.652 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -20.145 -2.227 -9.744 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.540 -1.292 -11.804 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -20.670 -3.936 -11.431 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -17.057 -2.997 -13.496 1.00 0.00 H new ATOM 0 HZ PHE A 17 -19.125 -4.325 -13.311 1.00 0.00 H new ATOM 246 N PHE A 18 -19.644 0.123 -7.395 1.00 0.00 N ATOM 247 CA PHE A 18 -20.585 -0.115 -6.315 1.00 0.00 C ATOM 248 C PHE A 18 -21.166 1.198 -5.806 1.00 0.00 C ATOM 249 O PHE A 18 -22.010 1.213 -4.910 1.00 0.00 O ATOM 250 CB PHE A 18 -19.881 -0.857 -5.188 1.00 0.00 C ATOM 251 CG PHE A 18 -18.863 -1.837 -5.688 1.00 0.00 C ATOM 252 CD1 PHE A 18 -19.244 -2.881 -6.509 1.00 0.00 C ATOM 253 CD2 PHE A 18 -17.529 -1.714 -5.342 1.00 0.00 C ATOM 254 CE1 PHE A 18 -18.315 -3.790 -6.977 1.00 0.00 C ATOM 255 CE2 PHE A 18 -16.593 -2.619 -5.807 1.00 0.00 C ATOM 256 CZ PHE A 18 -16.988 -3.659 -6.625 1.00 0.00 C ATOM 0 H PHE A 18 -18.664 0.103 -7.112 1.00 0.00 H new ATOM 0 HA PHE A 18 -21.409 -0.723 -6.689 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -19.393 -0.135 -4.532 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -20.622 -1.384 -4.587 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -20.282 -2.988 -6.789 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -17.216 -0.902 -4.702 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.627 -4.602 -7.617 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -15.554 -2.513 -5.531 1.00 0.00 H new ATOM 0 HZ PHE A 18 -16.259 -4.368 -6.988 1.00 0.00 H new ATOM 266 N SER A 19 -20.708 2.299 -6.389 1.00 0.00 N ATOM 267 CA SER A 19 -21.178 3.618 -6.007 1.00 0.00 C ATOM 268 C SER A 19 -22.697 3.678 -6.072 1.00 0.00 C ATOM 269 O SER A 19 -23.290 3.634 -7.150 1.00 0.00 O ATOM 270 CB SER A 19 -20.565 4.682 -6.917 1.00 0.00 C ATOM 271 OG SER A 19 -20.923 4.465 -8.270 1.00 0.00 O ATOM 0 H SER A 19 -20.008 2.300 -7.131 1.00 0.00 H new ATOM 0 HA SER A 19 -20.867 3.815 -4.981 1.00 0.00 H new ATOM 0 HB2 SER A 19 -20.901 5.670 -6.603 1.00 0.00 H new ATOM 0 HB3 SER A 19 -19.480 4.668 -6.818 1.00 0.00 H new ATOM 0 HG SER A 19 -21.881 4.268 -8.327 1.00 0.00 H new ATOM 277 N GLN A 20 -23.318 3.769 -4.906 1.00 0.00 N ATOM 278 CA GLN A 20 -24.772 3.824 -4.812 1.00 0.00 C ATOM 279 C GLN A 20 -25.229 5.154 -4.228 1.00 0.00 C ATOM 280 O GLN A 20 -24.451 5.866 -3.594 1.00 0.00 O ATOM 281 CB GLN A 20 -25.291 2.669 -3.952 1.00 0.00 C ATOM 282 CG GLN A 20 -25.258 2.955 -2.459 1.00 0.00 C ATOM 283 CD GLN A 20 -26.623 3.311 -1.901 1.00 0.00 C ATOM 284 OE1 GLN A 20 -26.762 4.257 -1.125 1.00 0.00 O ATOM 285 NE2 GLN A 20 -27.641 2.552 -2.295 1.00 0.00 N ATOM 0 H GLN A 20 -22.837 3.807 -4.007 1.00 0.00 H new ATOM 0 HA GLN A 20 -25.181 3.731 -5.818 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -26.315 2.440 -4.246 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -24.695 1.780 -4.156 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -24.872 2.081 -1.934 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -24.566 3.774 -2.265 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -27.480 1.778 -2.940 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -28.583 2.744 -1.953 1.00 0.00 H new ATOM 294 N PRO A 21 -26.507 5.504 -4.438 1.00 0.00 N ATOM 295 CA PRO A 21 -27.078 6.753 -3.933 1.00 0.00 C ATOM 296 C PRO A 21 -26.692 7.025 -2.483 1.00 0.00 C ATOM 297 O PRO A 21 -27.483 6.803 -1.567 1.00 0.00 O ATOM 298 CB PRO A 21 -28.582 6.513 -4.050 1.00 0.00 C ATOM 299 CG PRO A 21 -28.722 5.580 -5.203 1.00 0.00 C ATOM 300 CD PRO A 21 -27.495 4.705 -5.186 1.00 0.00 C ATOM 0 HA PRO A 21 -26.722 7.622 -4.486 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -28.987 6.078 -3.136 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -29.120 7.444 -4.225 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -29.628 4.981 -5.112 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -28.796 6.129 -6.142 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -27.691 3.750 -4.698 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -27.148 4.482 -6.195 1.00 0.00 H new ATOM 308 N GLY A 22 -25.470 7.508 -2.280 1.00 0.00 N ATOM 309 CA GLY A 22 -25.006 7.804 -0.939 1.00 0.00 C ATOM 310 C GLY A 22 -23.892 6.885 -0.477 1.00 0.00 C ATOM 311 O GLY A 22 -23.616 6.799 0.720 1.00 0.00 O ATOM 0 H GLY A 22 -24.794 7.699 -3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -24.656 8.836 -0.902 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -25.844 7.726 -0.246 1.00 0.00 H new ATOM 315 N ALA A 23 -23.244 6.198 -1.414 1.00 0.00 N ATOM 316 CA ALA A 23 -22.158 5.295 -1.060 1.00 0.00 C ATOM 317 C ALA A 23 -21.289 4.962 -2.255 1.00 0.00 C ATOM 318 O ALA A 23 -21.660 4.184 -3.133 1.00 0.00 O ATOM 319 CB ALA A 23 -22.708 4.035 -0.416 1.00 0.00 C ATOM 0 H ALA A 23 -23.450 6.249 -2.412 1.00 0.00 H new ATOM 0 HA ALA A 23 -21.522 5.806 -0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -21.884 3.370 -0.157 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -23.259 4.299 0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -23.376 3.531 -1.115 1.00 0.00 H new ATOM 325 N PRO A 24 -20.114 5.589 -2.287 1.00 0.00 N ATOM 326 CA PRO A 24 -19.127 5.451 -3.329 1.00 0.00 C ATOM 327 C PRO A 24 -17.945 4.596 -2.896 1.00 0.00 C ATOM 328 O PRO A 24 -16.912 5.106 -2.465 1.00 0.00 O ATOM 329 CB PRO A 24 -18.716 6.910 -3.500 1.00 0.00 C ATOM 330 CG PRO A 24 -18.898 7.537 -2.143 1.00 0.00 C ATOM 331 CD PRO A 24 -19.639 6.541 -1.294 1.00 0.00 C ATOM 0 HA PRO A 24 -19.491 4.957 -4.230 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.682 6.990 -3.835 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.333 7.407 -4.249 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -17.933 7.781 -1.698 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -19.458 8.469 -2.221 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.989 6.071 -0.556 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -20.460 7.003 -0.746 1.00 0.00 H new ATOM 339 N ILE A 25 -18.131 3.293 -3.000 1.00 0.00 N ATOM 340 CA ILE A 25 -17.135 2.319 -2.625 1.00 0.00 C ATOM 341 C ILE A 25 -15.723 2.703 -3.017 1.00 0.00 C ATOM 342 O ILE A 25 -15.475 3.815 -3.477 1.00 0.00 O ATOM 343 CB ILE A 25 -17.514 0.966 -3.214 1.00 0.00 C ATOM 344 CG1 ILE A 25 -18.814 0.549 -2.579 1.00 0.00 C ATOM 345 CG2 ILE A 25 -16.439 -0.056 -2.922 1.00 0.00 C ATOM 346 CD1 ILE A 25 -18.840 0.917 -1.119 1.00 0.00 C ATOM 0 H ILE A 25 -18.994 2.880 -3.354 1.00 0.00 H new ATOM 0 HA ILE A 25 -17.127 2.270 -1.536 1.00 0.00 H new ATOM 0 HB ILE A 25 -17.618 1.036 -4.297 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -19.646 1.029 -3.094 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -18.949 -0.527 -2.690 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -16.725 -1.017 -3.349 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -15.497 0.271 -3.362 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -16.319 -0.160 -1.844 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -19.789 0.606 -0.682 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -18.021 0.416 -0.603 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -18.729 1.996 -1.014 1.00 0.00 H new ATOM 358 N LEU A 26 -14.781 1.798 -2.742 1.00 0.00 N ATOM 359 CA LEU A 26 -13.380 2.067 -2.973 1.00 0.00 C ATOM 360 C LEU A 26 -12.548 0.828 -3.135 1.00 0.00 C ATOM 361 O LEU A 26 -13.036 -0.264 -3.418 1.00 0.00 O ATOM 362 CB LEU A 26 -12.881 2.802 -1.757 1.00 0.00 C ATOM 363 CG LEU A 26 -14.006 3.331 -0.909 1.00 0.00 C ATOM 364 CD1 LEU A 26 -13.786 3.004 0.553 1.00 0.00 C ATOM 365 CD2 LEU A 26 -14.197 4.823 -1.128 1.00 0.00 C ATOM 0 H LEU A 26 -14.975 0.873 -2.358 1.00 0.00 H new ATOM 0 HA LEU A 26 -13.289 2.632 -3.901 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.262 2.133 -1.159 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.245 3.630 -2.071 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.926 2.835 -1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.614 3.398 1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.732 1.923 0.680 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.853 3.456 0.890 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.016 5.180 -0.504 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.281 5.350 -0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.432 5.010 -2.176 1.00 0.00 H new ATOM 377 N GLN A 27 -11.267 1.044 -2.926 1.00 0.00 N ATOM 378 CA GLN A 27 -10.277 -0.018 -3.009 1.00 0.00 C ATOM 379 C GLN A 27 -8.850 0.540 -2.983 1.00 0.00 C ATOM 380 O GLN A 27 -8.052 0.274 -3.882 1.00 0.00 O ATOM 381 CB GLN A 27 -10.511 -0.854 -4.267 1.00 0.00 C ATOM 382 CG GLN A 27 -9.576 -2.048 -4.384 1.00 0.00 C ATOM 383 CD GLN A 27 -9.143 -2.326 -5.812 1.00 0.00 C ATOM 384 OE1 GLN A 27 -8.117 -2.965 -6.045 1.00 0.00 O ATOM 385 NE2 GLN A 27 -9.925 -1.853 -6.776 1.00 0.00 N ATOM 0 H GLN A 27 -10.879 1.958 -2.694 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.391 -0.658 -2.134 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.542 -1.208 -4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.388 -0.219 -5.144 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.693 -1.872 -3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.072 -2.931 -3.982 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.767 -1.328 -6.538 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.684 -2.015 -7.754 1.00 0.00 H new ATOM 394 N CYS A 28 -8.547 1.306 -1.930 1.00 0.00 N ATOM 395 CA CYS A 28 -7.221 1.910 -1.738 1.00 0.00 C ATOM 396 C CYS A 28 -6.192 1.358 -2.710 1.00 0.00 C ATOM 397 O CYS A 28 -5.744 0.220 -2.570 1.00 0.00 O ATOM 398 CB CYS A 28 -6.736 1.684 -0.305 1.00 0.00 C ATOM 399 SG CYS A 28 -5.203 2.568 0.118 1.00 0.00 S ATOM 0 H CYS A 28 -9.211 1.525 -1.187 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.328 2.978 -1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.521 1.993 0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.579 0.616 -0.151 1.00 0.00 H new ATOM 892 N VAL A 61 -2.897 -1.374 3.423 1.00 0.00 N ATOM 893 CA VAL A 61 -3.995 -2.272 3.739 1.00 0.00 C ATOM 894 C VAL A 61 -5.051 -1.523 4.542 1.00 0.00 C ATOM 895 O VAL A 61 -5.122 -1.654 5.764 1.00 0.00 O ATOM 896 CB VAL A 61 -3.511 -3.499 4.533 1.00 0.00 C ATOM 897 CG1 VAL A 61 -2.812 -3.068 5.813 1.00 0.00 C ATOM 898 CG2 VAL A 61 -4.673 -4.433 4.837 1.00 0.00 C ATOM 0 HA VAL A 61 -4.423 -2.627 2.802 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.791 -4.042 3.921 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.478 -3.950 6.360 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.952 -2.446 5.566 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.505 -2.499 6.432 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.310 -5.294 5.399 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.421 -3.903 5.427 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -5.121 -4.772 3.903 1.00 0.00 H new ATOM 908 N ALA A 62 -5.853 -0.718 3.839 1.00 0.00 N ATOM 909 CA ALA A 62 -6.900 0.088 4.467 1.00 0.00 C ATOM 910 C ALA A 62 -6.872 -0.006 5.987 1.00 0.00 C ATOM 911 O ALA A 62 -7.193 -1.046 6.563 1.00 0.00 O ATOM 912 CB ALA A 62 -8.266 -0.310 3.948 1.00 0.00 C ATOM 0 H ALA A 62 -5.795 -0.608 2.827 1.00 0.00 H new ATOM 0 HA ALA A 62 -6.701 1.126 4.199 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.030 0.302 4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.304 -0.158 2.869 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -8.449 -1.361 4.173 1.00 0.00 H new ATOM 918 N LYS A 63 -6.508 1.096 6.629 1.00 0.00 N ATOM 919 CA LYS A 63 -6.460 1.156 8.076 1.00 0.00 C ATOM 920 C LYS A 63 -7.830 0.849 8.640 1.00 0.00 C ATOM 921 O LYS A 63 -7.967 0.186 9.667 1.00 0.00 O ATOM 922 CB LYS A 63 -6.027 2.543 8.532 1.00 0.00 C ATOM 923 CG LYS A 63 -5.641 2.597 9.998 1.00 0.00 C ATOM 924 CD LYS A 63 -5.828 3.990 10.575 1.00 0.00 C ATOM 925 CE LYS A 63 -4.729 4.334 11.568 1.00 0.00 C ATOM 926 NZ LYS A 63 -4.147 5.679 11.309 1.00 0.00 N ATOM 0 H LYS A 63 -6.241 1.963 6.163 1.00 0.00 H new ATOM 0 HA LYS A 63 -5.739 0.422 8.436 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.180 2.869 7.928 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -6.838 3.248 8.350 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.246 1.886 10.560 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.601 2.292 10.112 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.832 4.722 9.767 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.798 4.054 11.068 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.132 4.302 12.580 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -3.942 3.582 11.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.402 5.875 12.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.740 5.703 10.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.892 6.400 11.386 1.00 0.00 H new ATOM 940 N SER A 64 -8.843 1.338 7.942 1.00 0.00 N ATOM 941 CA SER A 64 -10.216 1.122 8.347 1.00 0.00 C ATOM 942 C SER A 64 -11.103 0.956 7.127 1.00 0.00 C ATOM 943 O SER A 64 -11.329 1.900 6.373 1.00 0.00 O ATOM 944 CB SER A 64 -10.721 2.274 9.213 1.00 0.00 C ATOM 945 OG SER A 64 -10.062 2.298 10.468 1.00 0.00 O ATOM 0 H SER A 64 -8.736 1.888 7.090 1.00 0.00 H new ATOM 0 HA SER A 64 -10.254 0.209 8.941 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.559 3.220 8.696 1.00 0.00 H new ATOM 0 HB3 SER A 64 -11.796 2.174 9.365 1.00 0.00 H new ATOM 0 HG SER A 64 -10.403 3.046 11.002 1.00 0.00 H new ATOM 951 N TYR A 65 -11.586 -0.258 6.939 1.00 0.00 N ATOM 952 CA TYR A 65 -12.439 -0.586 5.809 1.00 0.00 C ATOM 953 C TYR A 65 -13.903 -0.513 6.189 1.00 0.00 C ATOM 954 O TYR A 65 -14.261 -0.609 7.362 1.00 0.00 O ATOM 955 CB TYR A 65 -12.132 -2.004 5.336 1.00 0.00 C ATOM 956 CG TYR A 65 -11.883 -2.965 6.476 1.00 0.00 C ATOM 957 CD1 TYR A 65 -12.942 -3.577 7.133 1.00 0.00 C ATOM 958 CD2 TYR A 65 -10.592 -3.251 6.901 1.00 0.00 C ATOM 959 CE1 TYR A 65 -12.722 -4.449 8.182 1.00 0.00 C ATOM 960 CE2 TYR A 65 -10.363 -4.123 7.948 1.00 0.00 C ATOM 961 CZ TYR A 65 -11.430 -4.719 8.586 1.00 0.00 C ATOM 962 OH TYR A 65 -11.207 -5.586 9.631 1.00 0.00 O ATOM 0 H TYR A 65 -11.400 -1.043 7.563 1.00 0.00 H new ATOM 0 HA TYR A 65 -12.242 0.136 5.017 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -12.965 -2.369 4.735 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -11.256 -1.983 4.687 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -13.954 -3.368 6.819 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -9.754 -2.784 6.405 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -13.556 -4.917 8.683 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -9.353 -4.337 8.265 1.00 0.00 H new ATOM 0 HH TYR A 65 -10.243 -5.668 9.788 1.00 0.00 H new ATOM 972 N ASN A 66 -14.748 -0.400 5.180 1.00 0.00 N ATOM 973 CA ASN A 66 -16.181 -0.382 5.400 1.00 0.00 C ATOM 974 C ASN A 66 -16.796 -1.373 4.453 1.00 0.00 C ATOM 975 O ASN A 66 -17.940 -1.251 4.020 1.00 0.00 O ATOM 976 CB ASN A 66 -16.764 1.008 5.195 1.00 0.00 C ATOM 977 CG ASN A 66 -17.448 1.541 6.437 1.00 0.00 C ATOM 978 OD1 ASN A 66 -17.095 2.603 6.948 1.00 0.00 O ATOM 979 ND2 ASN A 66 -18.435 0.803 6.928 1.00 0.00 N ATOM 0 H ASN A 66 -14.467 -0.320 4.203 1.00 0.00 H new ATOM 0 HA ASN A 66 -16.401 -0.654 6.432 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -15.968 1.692 4.901 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -17.480 0.980 4.374 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -18.935 1.110 7.762 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -18.694 -0.071 6.471 1.00 0.00 H new ATOM 986 N ARG A 67 -15.968 -2.347 4.147 1.00 0.00 N ATOM 987 CA ARG A 67 -16.296 -3.432 3.241 1.00 0.00 C ATOM 988 C ARG A 67 -17.763 -3.420 2.858 1.00 0.00 C ATOM 989 O ARG A 67 -18.650 -3.417 3.712 1.00 0.00 O ATOM 990 CB ARG A 67 -15.920 -4.766 3.867 1.00 0.00 C ATOM 991 CG ARG A 67 -15.219 -5.711 2.907 1.00 0.00 C ATOM 992 CD ARG A 67 -16.152 -6.812 2.427 1.00 0.00 C ATOM 993 NE ARG A 67 -15.621 -8.141 2.719 1.00 0.00 N ATOM 994 CZ ARG A 67 -15.498 -8.631 3.949 1.00 0.00 C ATOM 995 NH1 ARG A 67 -15.860 -7.901 4.995 1.00 0.00 N ATOM 996 NH2 ARG A 67 -15.007 -9.848 4.135 1.00 0.00 N ATOM 0 H ARG A 67 -15.024 -2.411 4.529 1.00 0.00 H new ATOM 0 HA ARG A 67 -15.719 -3.290 2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -15.272 -4.586 4.725 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -16.822 -5.248 4.245 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -14.846 -5.150 2.050 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -14.354 -6.155 3.399 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -17.125 -6.697 2.904 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -16.310 -6.712 1.353 1.00 0.00 H new ATOM 0 HE ARG A 67 -15.328 -8.726 1.936 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -16.234 -6.962 4.857 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -15.765 -8.278 5.938 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -14.722 -10.411 3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -14.914 -10.221 5.080 1.00 0.00 H new ATOM 1010 N VAL A 68 -17.998 -3.413 1.562 1.00 0.00 N ATOM 1011 CA VAL A 68 -19.348 -3.400 1.025 1.00 0.00 C ATOM 1012 C VAL A 68 -19.499 -4.439 -0.069 1.00 0.00 C ATOM 1013 O VAL A 68 -20.048 -4.156 -1.134 1.00 0.00 O ATOM 1014 CB VAL A 68 -19.719 -2.013 0.455 1.00 0.00 C ATOM 1015 CG1 VAL A 68 -19.325 -0.901 1.417 1.00 0.00 C ATOM 1016 CG2 VAL A 68 -19.063 -1.792 -0.902 1.00 0.00 C ATOM 0 H VAL A 68 -17.265 -3.416 0.853 1.00 0.00 H new ATOM 0 HA VAL A 68 -20.022 -3.633 1.849 1.00 0.00 H new ATOM 0 HB VAL A 68 -20.801 -1.987 0.327 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -19.598 0.064 0.989 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -19.846 -1.038 2.365 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -18.249 -0.931 1.587 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -19.339 -0.809 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -17.980 -1.849 -0.796 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -19.401 -2.559 -1.599 1.00 0.00 H new ATOM 1026 N THR A 69 -19.001 -5.641 0.197 1.00 0.00 N ATOM 1027 CA THR A 69 -19.070 -6.725 -0.773 1.00 0.00 C ATOM 1028 C THR A 69 -20.166 -6.454 -1.785 1.00 0.00 C ATOM 1029 O THR A 69 -21.337 -6.312 -1.434 1.00 0.00 O ATOM 1030 CB THR A 69 -19.308 -8.070 -0.097 1.00 0.00 C ATOM 1031 OG1 THR A 69 -18.170 -8.466 0.650 1.00 0.00 O ATOM 1032 CG2 THR A 69 -19.619 -9.172 -1.087 1.00 0.00 C ATOM 0 H THR A 69 -18.546 -5.888 1.076 1.00 0.00 H new ATOM 0 HA THR A 69 -18.108 -6.772 -1.284 1.00 0.00 H new ATOM 0 HB THR A 69 -20.169 -7.927 0.555 1.00 0.00 H new ATOM 0 HG1 THR A 69 -17.390 -8.510 0.059 1.00 0.00 H new ATOM 0 HG21 THR A 69 -19.780 -10.108 -0.551 1.00 0.00 H new ATOM 0 HG22 THR A 69 -20.518 -8.915 -1.647 1.00 0.00 H new ATOM 0 HG23 THR A 69 -18.783 -9.288 -1.777 1.00 0.00 H new ATOM 1040 N VAL A 70 -19.769 -6.353 -3.036 1.00 0.00 N ATOM 1041 CA VAL A 70 -20.700 -6.062 -4.107 1.00 0.00 C ATOM 1042 C VAL A 70 -20.657 -7.116 -5.194 1.00 0.00 C ATOM 1043 O VAL A 70 -19.980 -8.137 -5.075 1.00 0.00 O ATOM 1044 CB VAL A 70 -20.406 -4.691 -4.740 1.00 0.00 C ATOM 1045 CG1 VAL A 70 -21.672 -3.855 -4.816 1.00 0.00 C ATOM 1046 CG2 VAL A 70 -19.322 -3.951 -3.964 1.00 0.00 C ATOM 0 H VAL A 70 -18.802 -6.469 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 70 -21.693 -6.056 -3.658 1.00 0.00 H new ATOM 0 HB VAL A 70 -20.041 -4.859 -5.753 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -21.444 -2.889 -5.266 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -22.414 -4.373 -5.424 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -22.068 -3.703 -3.812 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -19.134 -2.985 -4.433 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -19.651 -3.797 -2.936 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -18.405 -4.541 -3.967 1.00 0.00 H new ATOM 1056 N MET A 71 -21.394 -6.847 -6.255 1.00 0.00 N ATOM 1057 CA MET A 71 -21.471 -7.745 -7.389 1.00 0.00 C ATOM 1058 C MET A 71 -21.627 -9.191 -6.947 1.00 0.00 C ATOM 1059 O MET A 71 -22.441 -9.503 -6.077 1.00 0.00 O ATOM 1060 CB MET A 71 -20.238 -7.586 -8.271 1.00 0.00 C ATOM 1061 CG MET A 71 -20.305 -6.351 -9.131 1.00 0.00 C ATOM 1062 SD MET A 71 -19.550 -6.583 -10.752 1.00 0.00 S ATOM 1063 CE MET A 71 -20.938 -7.221 -11.689 1.00 0.00 C ATOM 0 H MET A 71 -21.955 -6.001 -6.354 1.00 0.00 H new ATOM 0 HA MET A 71 -22.357 -7.480 -7.966 1.00 0.00 H new ATOM 0 HB2 MET A 71 -19.348 -7.541 -7.643 1.00 0.00 H new ATOM 0 HB3 MET A 71 -20.134 -8.464 -8.908 1.00 0.00 H new ATOM 0 HG2 MET A 71 -21.348 -6.060 -9.260 1.00 0.00 H new ATOM 0 HG3 MET A 71 -19.806 -5.529 -8.618 1.00 0.00 H new ATOM 0 HE1 MET A 71 -20.626 -7.414 -12.715 1.00 0.00 H new ATOM 0 HE2 MET A 71 -21.287 -8.149 -11.236 1.00 0.00 H new ATOM 0 HE3 MET A 71 -21.746 -6.489 -11.687 1.00 0.00 H new ATOM 1073 N GLY A 72 -20.850 -10.072 -7.560 1.00 0.00 N ATOM 1074 CA GLY A 72 -20.923 -11.472 -7.230 1.00 0.00 C ATOM 1075 C GLY A 72 -20.267 -11.801 -5.901 1.00 0.00 C ATOM 1076 O GLY A 72 -20.165 -12.969 -5.527 1.00 0.00 O ATOM 0 H GLY A 72 -20.169 -9.837 -8.282 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -21.968 -11.779 -7.199 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -20.444 -12.052 -8.019 1.00 0.00 H new ATOM 1080 N GLY A 73 -19.824 -10.771 -5.186 1.00 0.00 N ATOM 1081 CA GLY A 73 -19.183 -10.983 -3.903 1.00 0.00 C ATOM 1082 C GLY A 73 -17.871 -10.233 -3.778 1.00 0.00 C ATOM 1083 O GLY A 73 -16.969 -10.665 -3.061 1.00 0.00 O ATOM 0 H GLY A 73 -19.898 -9.795 -5.473 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -19.857 -10.665 -3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -19.003 -12.049 -3.762 1.00 0.00 H new ATOM 1087 N PHE A 74 -17.763 -9.106 -4.478 1.00 0.00 N ATOM 1088 CA PHE A 74 -16.550 -8.297 -4.438 1.00 0.00 C ATOM 1089 C PHE A 74 -16.232 -7.872 -3.010 1.00 0.00 C ATOM 1090 O PHE A 74 -16.962 -8.208 -2.078 1.00 0.00 O ATOM 1091 CB PHE A 74 -16.705 -7.061 -5.325 1.00 0.00 C ATOM 1092 CG PHE A 74 -16.530 -7.347 -6.789 1.00 0.00 C ATOM 1093 CD1 PHE A 74 -17.245 -8.365 -7.397 1.00 0.00 C ATOM 1094 CD2 PHE A 74 -15.652 -6.597 -7.556 1.00 0.00 C ATOM 1095 CE1 PHE A 74 -17.090 -8.630 -8.744 1.00 0.00 C ATOM 1096 CE2 PHE A 74 -15.492 -6.857 -8.903 1.00 0.00 C ATOM 1097 CZ PHE A 74 -16.212 -7.875 -9.498 1.00 0.00 C ATOM 0 H PHE A 74 -18.499 -8.734 -5.078 1.00 0.00 H new ATOM 0 HA PHE A 74 -15.726 -8.903 -4.813 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -17.693 -6.629 -5.163 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -15.975 -6.311 -5.020 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -17.932 -8.959 -6.812 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -15.087 -5.800 -7.095 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -17.654 -9.426 -9.207 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -14.805 -6.265 -9.490 1.00 0.00 H new ATOM 0 HZ PHE A 74 -16.089 -8.080 -10.551 1.00 0.00 H new ATOM 1107 N LYS A 75 -15.141 -7.132 -2.846 1.00 0.00 N ATOM 1108 CA LYS A 75 -14.731 -6.662 -1.528 1.00 0.00 C ATOM 1109 C LYS A 75 -13.840 -5.426 -1.641 1.00 0.00 C ATOM 1110 O LYS A 75 -12.699 -5.505 -2.096 1.00 0.00 O ATOM 1111 CB LYS A 75 -13.990 -7.769 -0.772 1.00 0.00 C ATOM 1112 CG LYS A 75 -14.453 -9.175 -1.124 1.00 0.00 C ATOM 1113 CD LYS A 75 -14.041 -9.568 -2.534 1.00 0.00 C ATOM 1114 CE LYS A 75 -13.082 -10.748 -2.524 1.00 0.00 C ATOM 1115 NZ LYS A 75 -13.359 -11.700 -3.634 1.00 0.00 N ATOM 0 H LYS A 75 -14.526 -6.845 -3.607 1.00 0.00 H new ATOM 0 HA LYS A 75 -15.630 -6.392 -0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -12.923 -7.686 -0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -14.119 -7.612 0.299 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -14.033 -9.885 -0.411 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -15.538 -9.234 -1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -14.927 -9.822 -3.116 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -13.569 -8.718 -3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -12.058 -10.384 -2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -13.159 -11.270 -1.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -12.683 -12.489 -3.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -14.327 -12.068 -3.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -13.260 -11.209 -4.545 1.00 0.00 H new ATOM 1129 N VAL A 76 -14.374 -4.288 -1.216 1.00 0.00 N ATOM 1130 CA VAL A 76 -13.642 -3.024 -1.253 1.00 0.00 C ATOM 1131 C VAL A 76 -13.338 -2.566 0.133 1.00 0.00 C ATOM 1132 O VAL A 76 -12.986 -1.407 0.352 1.00 0.00 O ATOM 1133 CB VAL A 76 -14.488 -1.918 -1.916 1.00 0.00 C ATOM 1134 CG1 VAL A 76 -14.738 -2.247 -3.381 1.00 0.00 C ATOM 1135 CG2 VAL A 76 -15.799 -1.831 -1.145 1.00 0.00 C ATOM 0 H VAL A 76 -15.319 -4.213 -0.839 1.00 0.00 H new ATOM 0 HA VAL A 76 -12.728 -3.196 -1.821 1.00 0.00 H new ATOM 0 HB VAL A 76 -13.968 -0.961 -1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -15.336 -1.457 -3.834 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -13.785 -2.326 -3.904 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -15.272 -3.194 -3.455 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -16.429 -1.057 -1.584 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -16.315 -2.790 -1.195 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -15.593 -1.584 -0.104 1.00 0.00 H new ATOM 1145 N GLU A 77 -13.521 -3.470 1.067 1.00 0.00 N ATOM 1146 CA GLU A 77 -13.322 -3.137 2.471 1.00 0.00 C ATOM 1147 C GLU A 77 -13.581 -1.652 2.579 1.00 0.00 C ATOM 1148 O GLU A 77 -12.830 -0.909 3.204 1.00 0.00 O ATOM 1149 CB GLU A 77 -11.897 -3.476 2.916 1.00 0.00 C ATOM 1150 CG GLU A 77 -11.043 -4.078 1.817 1.00 0.00 C ATOM 1151 CD GLU A 77 -11.221 -5.579 1.696 1.00 0.00 C ATOM 1152 OE1 GLU A 77 -11.743 -6.194 2.650 1.00 0.00 O ATOM 1153 OE2 GLU A 77 -10.841 -6.138 0.646 1.00 0.00 O ATOM 0 H GLU A 77 -13.804 -4.434 0.890 1.00 0.00 H new ATOM 0 HA GLU A 77 -13.990 -3.708 3.116 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -11.415 -2.570 3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -11.943 -4.174 3.752 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -11.296 -3.608 0.867 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -9.994 -3.855 2.013 1.00 0.00 H new ATOM 1160 N ASN A 78 -14.623 -1.243 1.852 1.00 0.00 N ATOM 1161 CA ASN A 78 -14.988 0.148 1.705 1.00 0.00 C ATOM 1162 C ASN A 78 -14.042 1.001 2.514 1.00 0.00 C ATOM 1163 O ASN A 78 -14.392 1.572 3.546 1.00 0.00 O ATOM 1164 CB ASN A 78 -16.433 0.440 2.055 1.00 0.00 C ATOM 1165 CG ASN A 78 -16.785 1.810 1.537 1.00 0.00 C ATOM 1166 OD1 ASN A 78 -16.820 2.035 0.331 1.00 0.00 O ATOM 1167 ND2 ASN A 78 -17.042 2.730 2.441 1.00 0.00 N ATOM 0 H ASN A 78 -15.237 -1.883 1.348 1.00 0.00 H new ATOM 0 HA ASN A 78 -14.898 0.397 0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -17.088 -0.311 1.614 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -16.577 0.395 3.134 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -17.283 3.678 2.150 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -17.000 2.496 3.433 1.00 0.00 H new ATOM 1172 N HIS A 79 -12.817 1.015 2.036 1.00 0.00 N ATOM 1173 CA HIS A 79 -11.731 1.713 2.678 1.00 0.00 C ATOM 1174 C HIS A 79 -12.105 3.076 3.196 1.00 0.00 C ATOM 1175 O HIS A 79 -12.522 3.969 2.466 1.00 0.00 O ATOM 1176 CB HIS A 79 -10.544 1.788 1.735 1.00 0.00 C ATOM 1177 CG HIS A 79 -10.088 0.423 1.375 1.00 0.00 C ATOM 1178 ND1 HIS A 79 -9.057 0.132 0.522 1.00 0.00 N ATOM 1179 CD2 HIS A 79 -10.580 -0.759 1.792 1.00 0.00 C ATOM 1180 CE1 HIS A 79 -8.954 -1.200 0.443 1.00 0.00 C ATOM 1181 NE2 HIS A 79 -9.859 -1.792 1.200 1.00 0.00 N ATOM 0 H HIS A 79 -12.546 0.534 1.178 1.00 0.00 H new ATOM 0 HA HIS A 79 -11.462 1.136 3.563 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -10.820 2.336 0.834 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -9.730 2.339 2.207 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -8.472 0.810 0.034 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.404 -0.886 2.478 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -8.226 -1.722 -0.161 1.00 0.00 H new ATOM 1189 N THR A 80 -11.912 3.212 4.481 1.00 0.00 N ATOM 1190 CA THR A 80 -12.169 4.458 5.172 1.00 0.00 C ATOM 1191 C THR A 80 -10.842 5.088 5.553 1.00 0.00 C ATOM 1192 O THR A 80 -10.755 6.284 5.831 1.00 0.00 O ATOM 1193 CB THR A 80 -13.019 4.209 6.407 1.00 0.00 C ATOM 1194 OG1 THR A 80 -12.204 3.969 7.542 1.00 0.00 O ATOM 1195 CG2 THR A 80 -13.937 3.028 6.235 1.00 0.00 C ATOM 0 H THR A 80 -11.571 2.463 5.084 1.00 0.00 H new ATOM 0 HA THR A 80 -12.718 5.137 4.519 1.00 0.00 H new ATOM 0 HB THR A 80 -13.617 5.109 6.551 1.00 0.00 H new ATOM 0 HG1 THR A 80 -11.478 3.357 7.300 1.00 0.00 H new ATOM 0 HG21 THR A 80 -14.524 2.889 7.143 1.00 0.00 H new ATOM 0 HG22 THR A 80 -14.606 3.207 5.393 1.00 0.00 H new ATOM 0 HG23 THR A 80 -13.346 2.132 6.044 1.00 0.00 H new ATOM 1203 N ALA A 81 -9.805 4.255 5.545 1.00 0.00 N ATOM 1204 CA ALA A 81 -8.456 4.699 5.872 1.00 0.00 C ATOM 1205 C ALA A 81 -7.431 3.718 5.322 1.00 0.00 C ATOM 1206 O ALA A 81 -7.722 2.533 5.169 1.00 0.00 O ATOM 1207 CB ALA A 81 -8.296 4.851 7.377 1.00 0.00 C ATOM 0 H ALA A 81 -9.875 3.264 5.314 1.00 0.00 H new ATOM 0 HA ALA A 81 -8.288 5.672 5.410 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -7.283 5.183 7.603 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -9.010 5.587 7.746 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -8.480 3.892 7.861 1.00 0.00 H new ATOM 1213 N CYS A 82 -6.233 4.210 5.022 1.00 0.00 N ATOM 1214 CA CYS A 82 -5.176 3.359 4.487 1.00 0.00 C ATOM 1215 C CYS A 82 -3.843 3.631 5.180 1.00 0.00 C ATOM 1216 O CYS A 82 -3.521 4.775 5.501 1.00 0.00 O ATOM 1217 CB CYS A 82 -5.031 3.570 2.981 1.00 0.00 C ATOM 1218 SG CYS A 82 -4.869 2.018 2.042 1.00 0.00 S ATOM 0 H CYS A 82 -5.971 5.189 5.140 1.00 0.00 H new ATOM 0 HA CYS A 82 -5.456 2.323 4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -5.898 4.119 2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -4.157 4.193 2.792 1.00 0.00 H new ATOM 1223 N HIS A 83 -3.068 2.572 5.402 1.00 0.00 N ATOM 1224 CA HIS A 83 -1.765 2.698 6.049 1.00 0.00 C ATOM 1225 C HIS A 83 -0.821 1.591 5.589 1.00 0.00 C ATOM 1226 O HIS A 83 -1.111 0.406 5.753 1.00 0.00 O ATOM 1227 CB HIS A 83 -1.913 2.661 7.574 1.00 0.00 C ATOM 1228 CG HIS A 83 -2.323 1.324 8.112 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -1.652 0.687 9.136 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -3.346 0.506 7.769 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -2.246 -0.464 9.400 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -3.275 -0.597 8.585 1.00 0.00 N ATOM 0 H HIS A 83 -3.320 1.618 5.144 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.339 3.659 5.761 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -0.965 2.949 8.028 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.650 3.405 7.876 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.080 0.687 6.998 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -1.941 -1.174 10.154 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -3.915 -1.391 8.564 1.00 0.00 H new