USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=8 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= -0.002 X(o=-0.002,f=0) USER MOD Single : A 15 ASN : amide:sc= -14! C(o=-14!,f=-19!) USER MOD Single : A 19 SER OG : rot -14:sc= 0.76! USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.0912 X(o=-0.091,f=0) 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= -0.113 K(o=-0.11,f=-0.68) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.426 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ -164:sc= 0.025 (180deg=-0.29) USER MOD Single : A 78 ASN : amide:sc= -6! C(o=-6!,f=-8.7!) USER MOD Single : A 79 HIS : no HE2:sc= -14.6! C(o=-15!,f=-18!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 83 HIS : no HE2:sc= -4.06! K(o=-4.1!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 -6.710 3.882 0.580 1.00 0.00 N ATOM 148 CA LEU A 12 -7.521 2.989 -0.233 1.00 0.00 C ATOM 149 C LEU A 12 -7.897 3.641 -1.550 1.00 0.00 C ATOM 150 O LEU A 12 -8.226 4.826 -1.600 1.00 0.00 O ATOM 151 CB LEU A 12 -8.772 2.560 0.525 1.00 0.00 C ATOM 152 CG LEU A 12 -8.540 1.458 1.553 1.00 0.00 C ATOM 153 CD1 LEU A 12 -7.202 1.652 2.245 1.00 0.00 C ATOM 154 CD2 LEU A 12 -9.671 1.438 2.565 1.00 0.00 C ATOM 0 HA LEU A 12 -6.926 2.102 -0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.191 3.430 1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.518 2.219 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.521 0.497 1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.052 0.857 2.976 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.402 1.621 1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.191 2.617 2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.493 0.647 3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.718 2.399 3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.615 1.254 2.052 1.00 0.00 H new ATOM 166 N GLN A 13 -7.841 2.857 -2.618 1.00 0.00 N ATOM 167 CA GLN A 13 -8.171 3.358 -3.941 1.00 0.00 C ATOM 168 C GLN A 13 -9.591 3.023 -4.303 1.00 0.00 C ATOM 169 O GLN A 13 -9.874 2.504 -5.381 1.00 0.00 O ATOM 170 CB GLN A 13 -7.243 2.781 -4.972 1.00 0.00 C ATOM 171 CG GLN A 13 -5.842 3.333 -4.859 1.00 0.00 C ATOM 172 CD GLN A 13 -5.269 3.774 -6.190 1.00 0.00 C ATOM 173 OE1 GLN A 13 -5.240 3.008 -7.153 1.00 0.00 O ATOM 174 NE2 GLN A 13 -4.808 5.019 -6.247 1.00 0.00 N ATOM 0 H GLN A 13 -7.571 1.874 -2.592 1.00 0.00 H new ATOM 0 HA GLN A 13 -8.057 4.442 -3.922 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -7.213 1.697 -4.864 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -7.634 2.991 -5.967 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.846 4.180 -4.173 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -5.192 2.573 -4.424 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.853 5.618 -5.423 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.409 5.376 -7.115 1.00 0.00 H new ATOM 183 N GLU A 14 -10.457 3.317 -3.369 1.00 0.00 N ATOM 184 CA GLU A 14 -11.887 3.060 -3.506 1.00 0.00 C ATOM 185 C GLU A 14 -12.211 2.463 -4.855 1.00 0.00 C ATOM 186 O GLU A 14 -11.934 3.045 -5.903 1.00 0.00 O ATOM 187 CB GLU A 14 -12.705 4.322 -3.312 1.00 0.00 C ATOM 188 CG GLU A 14 -14.206 4.082 -3.389 1.00 0.00 C ATOM 189 CD GLU A 14 -14.998 5.377 -3.383 1.00 0.00 C ATOM 190 OE1 GLU A 14 -15.173 5.972 -4.466 1.00 0.00 O ATOM 191 OE2 GLU A 14 -15.440 5.797 -2.292 1.00 0.00 O ATOM 0 H GLU A 14 -10.199 3.745 -2.480 1.00 0.00 H new ATOM 0 HA GLU A 14 -12.150 2.347 -2.725 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -12.463 4.759 -2.343 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -12.421 5.051 -4.070 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -14.436 3.522 -4.296 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -14.517 3.465 -2.546 1.00 0.00 H new ATOM 198 N ASN A 15 -12.792 1.294 -4.799 1.00 0.00 N ATOM 199 CA ASN A 15 -13.163 0.554 -5.986 1.00 0.00 C ATOM 200 C ASN A 15 -14.265 1.237 -6.777 1.00 0.00 C ATOM 201 O ASN A 15 -15.440 1.146 -6.424 1.00 0.00 O ATOM 202 CB ASN A 15 -13.601 -0.851 -5.615 1.00 0.00 C ATOM 203 CG ASN A 15 -12.921 -1.896 -6.462 1.00 0.00 C ATOM 204 OD1 ASN A 15 -13.401 -2.261 -7.535 1.00 0.00 O ATOM 205 ND2 ASN A 15 -11.794 -2.381 -5.978 1.00 0.00 N ATOM 0 H ASN A 15 -13.025 0.822 -3.925 1.00 0.00 H new ATOM 0 HA ASN A 15 -12.278 0.513 -6.621 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -13.378 -1.035 -4.564 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -14.681 -0.937 -5.731 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -11.279 -3.091 -6.498 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -11.437 -2.046 -5.083 1.00 0.00 H new ATOM 212 N PRO A 16 -13.906 1.893 -7.890 1.00 0.00 N ATOM 213 CA PRO A 16 -14.872 2.544 -8.762 1.00 0.00 C ATOM 214 C PRO A 16 -15.585 1.499 -9.600 1.00 0.00 C ATOM 215 O PRO A 16 -16.403 1.804 -10.467 1.00 0.00 O ATOM 216 CB PRO A 16 -14.017 3.469 -9.644 1.00 0.00 C ATOM 217 CG PRO A 16 -12.609 3.322 -9.152 1.00 0.00 C ATOM 218 CD PRO A 16 -12.548 2.013 -8.418 1.00 0.00 C ATOM 0 HA PRO A 16 -15.643 3.093 -8.221 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -14.095 3.188 -10.694 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -14.352 4.503 -9.565 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.904 3.334 -9.984 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.340 4.148 -8.494 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -12.294 1.186 -9.081 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.802 2.026 -7.624 1.00 0.00 H new ATOM 226 N PHE A 17 -15.245 0.253 -9.305 1.00 0.00 N ATOM 227 CA PHE A 17 -15.802 -0.905 -9.978 1.00 0.00 C ATOM 228 C PHE A 17 -16.991 -1.446 -9.199 1.00 0.00 C ATOM 229 O PHE A 17 -18.092 -1.583 -9.732 1.00 0.00 O ATOM 230 CB PHE A 17 -14.730 -1.986 -10.091 1.00 0.00 C ATOM 231 CG PHE A 17 -14.890 -2.873 -11.286 1.00 0.00 C ATOM 232 CD1 PHE A 17 -16.083 -2.904 -11.985 1.00 0.00 C ATOM 233 CD2 PHE A 17 -13.842 -3.668 -11.712 1.00 0.00 C ATOM 234 CE1 PHE A 17 -16.230 -3.718 -13.093 1.00 0.00 C ATOM 235 CE2 PHE A 17 -13.981 -4.486 -12.817 1.00 0.00 C ATOM 236 CZ PHE A 17 -15.177 -4.510 -13.510 1.00 0.00 C ATOM 0 H PHE A 17 -14.565 0.018 -8.582 1.00 0.00 H new ATOM 0 HA PHE A 17 -16.138 -0.612 -10.973 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.750 -1.510 -10.132 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.749 -2.599 -9.190 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -16.908 -2.286 -11.662 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -12.905 -3.649 -11.175 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -17.166 -3.735 -13.632 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -13.157 -5.105 -13.139 1.00 0.00 H new ATOM 0 HZ PHE A 17 -15.288 -5.146 -14.375 1.00 0.00 H new ATOM 246 N PHE A 18 -16.751 -1.756 -7.930 1.00 0.00 N ATOM 247 CA PHE A 18 -17.790 -2.289 -7.062 1.00 0.00 C ATOM 248 C PHE A 18 -18.578 -1.168 -6.390 1.00 0.00 C ATOM 249 O PHE A 18 -19.542 -1.421 -5.667 1.00 0.00 O ATOM 250 CB PHE A 18 -17.158 -3.190 -6.008 1.00 0.00 C ATOM 251 CG PHE A 18 -16.037 -4.029 -6.548 1.00 0.00 C ATOM 252 CD1 PHE A 18 -16.277 -4.972 -7.531 1.00 0.00 C ATOM 253 CD2 PHE A 18 -14.746 -3.873 -6.078 1.00 0.00 C ATOM 254 CE1 PHE A 18 -15.250 -5.747 -8.034 1.00 0.00 C ATOM 255 CE2 PHE A 18 -13.713 -4.644 -6.578 1.00 0.00 C ATOM 256 CZ PHE A 18 -13.966 -5.582 -7.557 1.00 0.00 C ATOM 0 H PHE A 18 -15.842 -1.646 -7.480 1.00 0.00 H new ATOM 0 HA PHE A 18 -18.485 -2.868 -7.670 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.782 -2.575 -5.190 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.924 -3.843 -5.590 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.280 -5.104 -7.910 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -14.542 -3.140 -5.311 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -15.452 -6.481 -8.800 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -12.709 -4.512 -6.202 1.00 0.00 H new ATOM 0 HZ PHE A 18 -13.161 -6.186 -7.949 1.00 0.00 H new ATOM 266 N SER A 19 -18.165 0.071 -6.633 1.00 0.00 N ATOM 267 CA SER A 19 -18.833 1.224 -6.052 1.00 0.00 C ATOM 268 C SER A 19 -20.279 1.301 -6.509 1.00 0.00 C ATOM 269 O SER A 19 -20.566 1.481 -7.692 1.00 0.00 O ATOM 270 CB SER A 19 -18.108 2.516 -6.421 1.00 0.00 C ATOM 271 OG SER A 19 -18.618 3.060 -7.626 1.00 0.00 O ATOM 0 H SER A 19 -17.370 0.300 -7.229 1.00 0.00 H new ATOM 0 HA SER A 19 -18.812 1.105 -4.969 1.00 0.00 H new ATOM 0 HB2 SER A 19 -18.218 3.242 -5.615 1.00 0.00 H new ATOM 0 HB3 SER A 19 -17.041 2.320 -6.529 1.00 0.00 H new ATOM 0 HG SER A 19 -19.167 2.388 -8.081 1.00 0.00 H new ATOM 277 N GLN A 20 -21.180 1.169 -5.556 1.00 0.00 N ATOM 278 CA GLN A 20 -22.610 1.229 -5.838 1.00 0.00 C ATOM 279 C GLN A 20 -23.274 2.337 -5.031 1.00 0.00 C ATOM 280 O GLN A 20 -22.609 3.082 -4.310 1.00 0.00 O ATOM 281 CB GLN A 20 -23.277 -0.113 -5.530 1.00 0.00 C ATOM 282 CG GLN A 20 -22.337 -1.302 -5.640 1.00 0.00 C ATOM 283 CD GLN A 20 -23.079 -2.621 -5.708 1.00 0.00 C ATOM 284 OE1 GLN A 20 -23.566 -3.019 -6.767 1.00 0.00 O ATOM 285 NE2 GLN A 20 -23.174 -3.305 -4.575 1.00 0.00 N ATOM 0 H GLN A 20 -20.951 1.019 -4.574 1.00 0.00 H new ATOM 0 HA GLN A 20 -22.734 1.448 -6.899 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -23.691 -0.080 -4.522 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -24.114 -0.258 -6.213 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -21.717 -1.191 -6.530 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -21.664 -1.310 -4.782 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -22.755 -2.937 -3.721 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -23.666 -4.198 -4.558 1.00 0.00 H new ATOM 294 N PRO A 21 -24.602 2.462 -5.150 1.00 0.00 N ATOM 295 CA PRO A 21 -25.371 3.487 -4.438 1.00 0.00 C ATOM 296 C PRO A 21 -25.186 3.422 -2.925 1.00 0.00 C ATOM 297 O PRO A 21 -26.096 3.023 -2.198 1.00 0.00 O ATOM 298 CB PRO A 21 -26.825 3.174 -4.804 1.00 0.00 C ATOM 299 CG PRO A 21 -26.746 2.383 -6.064 1.00 0.00 C ATOM 300 CD PRO A 21 -25.456 1.615 -5.997 1.00 0.00 C ATOM 0 HA PRO A 21 -25.050 4.489 -4.721 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -27.318 2.608 -4.013 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -27.401 4.088 -4.948 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -27.597 1.708 -6.154 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -26.765 3.037 -6.936 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -25.599 0.626 -5.562 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -25.023 1.469 -6.987 1.00 0.00 H new ATOM 308 N GLY A 22 -24.009 3.825 -2.453 1.00 0.00 N ATOM 309 CA GLY A 22 -23.743 3.813 -1.025 1.00 0.00 C ATOM 310 C GLY A 22 -22.783 2.719 -0.604 1.00 0.00 C ATOM 311 O GLY A 22 -22.866 2.213 0.515 1.00 0.00 O ATOM 0 H GLY A 22 -23.238 4.158 -3.031 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -23.334 4.779 -0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -24.683 3.688 -0.488 1.00 0.00 H new ATOM 315 N ALA A 23 -21.865 2.353 -1.492 1.00 0.00 N ATOM 316 CA ALA A 23 -20.889 1.316 -1.183 1.00 0.00 C ATOM 317 C ALA A 23 -19.778 1.284 -2.206 1.00 0.00 C ATOM 318 O ALA A 23 -19.884 0.672 -3.268 1.00 0.00 O ATOM 319 CB ALA A 23 -21.567 -0.038 -1.062 1.00 0.00 C ATOM 0 H ALA A 23 -21.777 2.756 -2.425 1.00 0.00 H new ATOM 0 HA ALA A 23 -20.437 1.555 -0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -20.821 -0.799 -0.831 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -22.309 -0.003 -0.264 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -22.058 -0.285 -2.004 1.00 0.00 H new ATOM 325 N PRO A 24 -18.710 2.002 -1.877 1.00 0.00 N ATOM 326 CA PRO A 24 -17.537 2.170 -2.700 1.00 0.00 C ATOM 327 C PRO A 24 -16.337 1.340 -2.245 1.00 0.00 C ATOM 328 O PRO A 24 -15.520 1.790 -1.441 1.00 0.00 O ATOM 329 CB PRO A 24 -17.273 3.662 -2.494 1.00 0.00 C ATOM 330 CG PRO A 24 -17.924 4.029 -1.186 1.00 0.00 C ATOM 331 CD PRO A 24 -18.574 2.788 -0.663 1.00 0.00 C ATOM 0 HA PRO A 24 -17.686 1.845 -3.730 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.203 3.868 -2.467 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -17.690 4.248 -3.314 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -17.185 4.406 -0.479 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.660 4.820 -1.329 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -17.959 2.286 0.084 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -19.538 2.994 -0.197 1.00 0.00 H new ATOM 339 N ILE A 25 -16.247 0.130 -2.777 1.00 0.00 N ATOM 340 CA ILE A 25 -15.175 -0.792 -2.470 1.00 0.00 C ATOM 341 C ILE A 25 -13.803 -0.146 -2.524 1.00 0.00 C ATOM 342 O ILE A 25 -13.691 1.074 -2.628 1.00 0.00 O ATOM 343 CB ILE A 25 -15.257 -1.984 -3.426 1.00 0.00 C ATOM 344 CG1 ILE A 25 -16.509 -2.757 -3.094 1.00 0.00 C ATOM 345 CG2 ILE A 25 -14.046 -2.874 -3.275 1.00 0.00 C ATOM 346 CD1 ILE A 25 -16.729 -2.824 -1.608 1.00 0.00 C ATOM 0 H ILE A 25 -16.927 -0.239 -3.442 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.304 -1.127 -1.441 1.00 0.00 H new ATOM 0 HB ILE A 25 -15.285 -1.632 -4.457 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -17.368 -2.285 -3.570 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -16.435 -3.766 -3.499 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -14.125 -3.715 -3.964 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.145 -2.304 -3.500 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.993 -3.246 -2.252 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -17.639 -3.387 -1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -15.880 -3.319 -1.136 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -16.828 -1.815 -1.209 1.00 0.00 H new ATOM 358 N LEU A 26 -12.754 -0.959 -2.368 1.00 0.00 N ATOM 359 CA LEU A 26 -11.408 -0.431 -2.316 1.00 0.00 C ATOM 360 C LEU A 26 -10.334 -1.368 -2.798 1.00 0.00 C ATOM 361 O LEU A 26 -10.573 -2.381 -3.454 1.00 0.00 O ATOM 362 CB LEU A 26 -11.128 -0.084 -0.878 1.00 0.00 C ATOM 363 CG LEU A 26 -12.392 0.113 -0.091 1.00 0.00 C ATOM 364 CD1 LEU A 26 -12.252 -0.432 1.310 1.00 0.00 C ATOM 365 CD2 LEU A 26 -12.802 1.573 -0.082 1.00 0.00 C ATOM 0 H LEU A 26 -12.820 -1.973 -2.277 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.374 0.424 -2.992 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -10.537 -0.878 -0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.528 0.825 -0.834 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.186 -0.450 -0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.182 -0.275 1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.033 -1.499 1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.440 0.084 1.822 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.720 1.690 0.494 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.011 2.170 0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.970 1.910 -1.105 1.00 0.00 H new ATOM 377 N GLN A 27 -9.135 -0.967 -2.435 1.00 0.00 N ATOM 378 CA GLN A 27 -7.915 -1.687 -2.772 1.00 0.00 C ATOM 379 C GLN A 27 -6.694 -0.818 -2.470 1.00 0.00 C ATOM 380 O GLN A 27 -6.099 -0.215 -3.364 1.00 0.00 O ATOM 381 CB GLN A 27 -7.939 -2.106 -4.241 1.00 0.00 C ATOM 382 CG GLN A 27 -6.586 -2.553 -4.775 1.00 0.00 C ATOM 383 CD GLN A 27 -6.574 -2.701 -6.284 1.00 0.00 C ATOM 384 OE1 GLN A 27 -5.661 -2.224 -6.958 1.00 0.00 O ATOM 385 NE2 GLN A 27 -7.589 -3.363 -6.824 1.00 0.00 N ATOM 0 H GLN A 27 -8.972 -0.120 -1.890 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.852 -2.589 -2.163 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.655 -2.919 -4.366 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.298 -1.270 -4.842 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.826 -1.830 -4.479 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.316 -3.505 -4.318 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.325 -3.742 -6.228 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.633 -3.493 -7.835 1.00 0.00 H new ATOM 394 N CYS A 28 -6.359 -0.752 -1.186 1.00 0.00 N ATOM 395 CA CYS A 28 -5.236 0.044 -0.688 1.00 0.00 C ATOM 396 C CYS A 28 -4.304 0.508 -1.804 1.00 0.00 C ATOM 397 O CYS A 28 -3.710 -0.307 -2.510 1.00 0.00 O ATOM 398 CB CYS A 28 -4.428 -0.747 0.346 1.00 0.00 C ATOM 399 SG CYS A 28 -3.796 0.265 1.729 1.00 0.00 S ATOM 0 H CYS A 28 -6.862 -1.253 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.670 0.929 -0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.054 -1.543 0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.586 -1.225 -0.155 1.00 0.00 H new ATOM 892 N VAL A 61 -1.016 -3.741 3.854 1.00 0.00 N ATOM 893 CA VAL A 61 -2.044 -4.735 3.574 1.00 0.00 C ATOM 894 C VAL A 61 -3.249 -4.532 4.483 1.00 0.00 C ATOM 895 O VAL A 61 -3.416 -5.245 5.471 1.00 0.00 O ATOM 896 CB VAL A 61 -1.510 -6.169 3.758 1.00 0.00 C ATOM 897 CG1 VAL A 61 -0.866 -6.331 5.127 1.00 0.00 C ATOM 898 CG2 VAL A 61 -2.628 -7.182 3.563 1.00 0.00 C ATOM 0 HA VAL A 61 -2.343 -4.603 2.534 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.747 -6.352 3.002 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.496 -7.350 5.237 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.036 -5.631 5.224 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.604 -6.128 5.903 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.234 -8.189 3.696 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.415 -7.001 4.295 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -3.038 -7.083 2.558 1.00 0.00 H new ATOM 908 N ALA A 62 -4.083 -3.553 4.135 1.00 0.00 N ATOM 909 CA ALA A 62 -5.285 -3.235 4.907 1.00 0.00 C ATOM 910 C ALA A 62 -5.248 -3.838 6.310 1.00 0.00 C ATOM 911 O ALA A 62 -5.363 -5.052 6.475 1.00 0.00 O ATOM 912 CB ALA A 62 -6.519 -3.717 4.165 1.00 0.00 C ATOM 0 H ALA A 62 -3.947 -2.961 3.316 1.00 0.00 H new ATOM 0 HA ALA A 62 -5.323 -2.152 5.021 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -7.410 -3.477 4.746 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -6.575 -3.225 3.194 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -6.459 -4.796 4.022 1.00 0.00 H new ATOM 918 N LYS A 63 -5.127 -2.982 7.323 1.00 0.00 N ATOM 919 CA LYS A 63 -5.118 -3.443 8.701 1.00 0.00 C ATOM 920 C LYS A 63 -6.337 -4.307 8.922 1.00 0.00 C ATOM 921 O LYS A 63 -6.302 -5.320 9.621 1.00 0.00 O ATOM 922 CB LYS A 63 -5.154 -2.257 9.660 1.00 0.00 C ATOM 923 CG LYS A 63 -4.964 -2.654 11.111 1.00 0.00 C ATOM 924 CD LYS A 63 -5.916 -1.899 12.026 1.00 0.00 C ATOM 925 CE LYS A 63 -5.479 -0.455 12.215 1.00 0.00 C ATOM 926 NZ LYS A 63 -5.677 0.008 13.617 1.00 0.00 N ATOM 0 H LYS A 63 -5.035 -1.972 7.212 1.00 0.00 H new ATOM 0 HA LYS A 63 -4.207 -4.012 8.890 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -4.375 -1.548 9.379 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -6.108 -1.741 9.553 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.127 -3.726 11.220 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.935 -2.456 11.412 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -6.922 -1.924 11.607 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.962 -2.396 12.995 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.428 -0.356 11.945 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.043 0.186 11.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -5.367 0.997 13.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.684 -0.062 13.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.118 -0.587 14.261 1.00 0.00 H new ATOM 940 N SER A 64 -7.412 -3.886 8.283 1.00 0.00 N ATOM 941 CA SER A 64 -8.679 -4.582 8.341 1.00 0.00 C ATOM 942 C SER A 64 -9.256 -4.653 6.939 1.00 0.00 C ATOM 943 O SER A 64 -8.656 -4.142 5.994 1.00 0.00 O ATOM 944 CB SER A 64 -9.646 -3.862 9.281 1.00 0.00 C ATOM 945 OG SER A 64 -9.656 -4.465 10.563 1.00 0.00 O ATOM 0 H SER A 64 -7.429 -3.045 7.706 1.00 0.00 H new ATOM 0 HA SER A 64 -8.527 -5.589 8.729 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.358 -2.814 9.371 1.00 0.00 H new ATOM 0 HB3 SER A 64 -10.651 -3.882 8.859 1.00 0.00 H new ATOM 0 HG SER A 64 -10.281 -3.985 11.145 1.00 0.00 H new ATOM 951 N TYR A 65 -10.410 -5.276 6.790 1.00 0.00 N ATOM 952 CA TYR A 65 -11.021 -5.380 5.476 1.00 0.00 C ATOM 953 C TYR A 65 -12.507 -5.636 5.567 1.00 0.00 C ATOM 954 O TYR A 65 -13.003 -6.197 6.544 1.00 0.00 O ATOM 955 CB TYR A 65 -10.378 -6.509 4.666 1.00 0.00 C ATOM 956 CG TYR A 65 -10.011 -7.721 5.490 1.00 0.00 C ATOM 957 CD1 TYR A 65 -10.672 -8.001 6.678 1.00 0.00 C ATOM 958 CD2 TYR A 65 -9.002 -8.584 5.079 1.00 0.00 C ATOM 959 CE1 TYR A 65 -10.339 -9.107 7.436 1.00 0.00 C ATOM 960 CE2 TYR A 65 -8.662 -9.693 5.833 1.00 0.00 C ATOM 961 CZ TYR A 65 -9.334 -9.950 7.010 1.00 0.00 C ATOM 962 OH TYR A 65 -9.000 -11.051 7.765 1.00 0.00 O ATOM 0 H TYR A 65 -10.937 -5.711 7.547 1.00 0.00 H new ATOM 0 HA TYR A 65 -10.857 -4.425 4.978 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -11.065 -6.813 3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -9.481 -6.128 4.179 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -11.460 -7.343 7.015 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -8.475 -8.386 4.157 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -10.863 -9.311 8.358 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.875 -10.354 5.502 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.274 -11.541 7.325 1.00 0.00 H new ATOM 972 N ASN A 66 -13.207 -5.262 4.513 1.00 0.00 N ATOM 973 CA ASN A 66 -14.638 -5.501 4.446 1.00 0.00 C ATOM 974 C ASN A 66 -14.926 -6.269 3.183 1.00 0.00 C ATOM 975 O ASN A 66 -16.002 -6.192 2.595 1.00 0.00 O ATOM 976 CB ASN A 66 -15.430 -4.203 4.496 1.00 0.00 C ATOM 977 CG ASN A 66 -16.172 -4.022 5.805 1.00 0.00 C ATOM 978 OD1 ASN A 66 -15.729 -4.488 6.854 1.00 0.00 O ATOM 979 ND2 ASN A 66 -17.311 -3.341 5.748 1.00 0.00 N ATOM 0 H ASN A 66 -12.813 -4.795 3.696 1.00 0.00 H new ATOM 0 HA ASN A 66 -14.951 -6.081 5.314 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -14.752 -3.362 4.348 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -16.144 -4.186 3.673 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -17.856 -3.187 6.596 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -17.641 -2.972 4.856 1.00 0.00 H new ATOM 986 N ARG A 67 -13.910 -7.014 2.805 1.00 0.00 N ATOM 987 CA ARG A 67 -13.919 -7.860 1.621 1.00 0.00 C ATOM 988 C ARG A 67 -15.325 -8.045 1.079 1.00 0.00 C ATOM 989 O ARG A 67 -16.131 -8.793 1.631 1.00 0.00 O ATOM 990 CB ARG A 67 -13.305 -9.211 1.958 1.00 0.00 C ATOM 991 CG ARG A 67 -13.588 -9.635 3.379 1.00 0.00 C ATOM 992 CD ARG A 67 -12.660 -10.753 3.826 1.00 0.00 C ATOM 993 NE ARG A 67 -13.231 -11.548 4.911 1.00 0.00 N ATOM 994 CZ ARG A 67 -12.826 -12.777 5.213 1.00 0.00 C ATOM 995 NH1 ARG A 67 -11.853 -13.347 4.514 1.00 0.00 N ATOM 996 NH2 ARG A 67 -13.391 -13.437 6.216 1.00 0.00 N ATOM 0 H ARG A 67 -13.031 -7.052 3.322 1.00 0.00 H new ATOM 0 HA ARG A 67 -13.329 -7.371 0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -13.694 -9.964 1.273 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -12.227 -9.166 1.803 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -13.474 -8.779 4.044 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -14.623 -9.966 3.461 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -12.443 -11.403 2.978 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -11.711 -10.326 4.152 1.00 0.00 H new ATOM 0 HE ARG A 67 -13.981 -11.137 5.467 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -11.415 -12.842 3.744 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -11.543 -14.290 4.747 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -14.138 -13.001 6.757 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -13.079 -14.380 6.446 1.00 0.00 H new ATOM 1010 N VAL A 68 -15.598 -7.357 -0.010 1.00 0.00 N ATOM 1011 CA VAL A 68 -16.897 -7.429 -0.659 1.00 0.00 C ATOM 1012 C VAL A 68 -16.811 -8.250 -1.926 1.00 0.00 C ATOM 1013 O VAL A 68 -17.376 -7.883 -2.956 1.00 0.00 O ATOM 1014 CB VAL A 68 -17.439 -6.029 -1.009 1.00 0.00 C ATOM 1015 CG1 VAL A 68 -17.297 -5.079 0.170 1.00 0.00 C ATOM 1016 CG2 VAL A 68 -16.725 -5.467 -2.233 1.00 0.00 C ATOM 0 H VAL A 68 -14.933 -6.735 -0.470 1.00 0.00 H new ATOM 0 HA VAL A 68 -17.580 -7.902 0.047 1.00 0.00 H new ATOM 0 HB VAL A 68 -18.500 -6.128 -1.241 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -17.687 -4.099 -0.104 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -17.857 -5.468 1.020 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -16.245 -4.989 0.440 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -17.122 -4.478 -2.464 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -15.657 -5.391 -2.028 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -16.885 -6.130 -3.084 1.00 0.00 H new ATOM 1026 N THR A 69 -16.092 -9.358 -1.840 1.00 0.00 N ATOM 1027 CA THR A 69 -15.906 -10.243 -2.982 1.00 0.00 C ATOM 1028 C THR A 69 -16.888 -9.893 -4.087 1.00 0.00 C ATOM 1029 O THR A 69 -18.102 -9.937 -3.893 1.00 0.00 O ATOM 1030 CB THR A 69 -16.069 -11.705 -2.581 1.00 0.00 C ATOM 1031 OG1 THR A 69 -15.055 -12.094 -1.670 1.00 0.00 O ATOM 1032 CG2 THR A 69 -16.016 -12.643 -3.766 1.00 0.00 C ATOM 0 H THR A 69 -15.625 -9.668 -0.988 1.00 0.00 H new ATOM 0 HA THR A 69 -14.890 -10.104 -3.351 1.00 0.00 H new ATOM 0 HB THR A 69 -17.053 -11.779 -2.117 1.00 0.00 H new ATOM 0 HG1 THR A 69 -15.179 -13.035 -1.425 1.00 0.00 H new ATOM 0 HG21 THR A 69 -16.137 -13.670 -3.423 1.00 0.00 H new ATOM 0 HG22 THR A 69 -16.818 -12.396 -4.462 1.00 0.00 H new ATOM 0 HG23 THR A 69 -15.055 -12.540 -4.269 1.00 0.00 H new ATOM 1040 N VAL A 70 -16.352 -9.521 -5.236 1.00 0.00 N ATOM 1041 CA VAL A 70 -17.178 -9.134 -6.365 1.00 0.00 C ATOM 1042 C VAL A 70 -16.756 -9.845 -7.638 1.00 0.00 C ATOM 1043 O VAL A 70 -15.911 -10.739 -7.621 1.00 0.00 O ATOM 1044 CB VAL A 70 -17.131 -7.610 -6.607 1.00 0.00 C ATOM 1045 CG1 VAL A 70 -18.539 -7.037 -6.664 1.00 0.00 C ATOM 1046 CG2 VAL A 70 -16.305 -6.908 -5.535 1.00 0.00 C ATOM 0 H VAL A 70 -15.348 -9.479 -5.411 1.00 0.00 H new ATOM 0 HA VAL A 70 -18.197 -9.427 -6.112 1.00 0.00 H new ATOM 0 HB VAL A 70 -16.647 -7.435 -7.568 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -18.488 -5.962 -6.835 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -19.091 -7.508 -7.478 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -19.049 -7.230 -5.720 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -16.290 -5.836 -5.731 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -16.748 -7.091 -4.556 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -15.286 -7.294 -5.550 1.00 0.00 H new ATOM 1056 N MET A 71 -17.362 -9.435 -8.738 1.00 0.00 N ATOM 1057 CA MET A 71 -17.074 -10.015 -10.038 1.00 0.00 C ATOM 1058 C MET A 71 -17.103 -11.530 -9.979 1.00 0.00 C ATOM 1059 O MET A 71 -18.029 -12.127 -9.431 1.00 0.00 O ATOM 1060 CB MET A 71 -15.716 -9.543 -10.544 1.00 0.00 C ATOM 1061 CG MET A 71 -15.727 -8.106 -10.990 1.00 0.00 C ATOM 1062 SD MET A 71 -14.940 -7.868 -12.593 1.00 0.00 S ATOM 1063 CE MET A 71 -16.306 -8.229 -13.693 1.00 0.00 C ATOM 0 H MET A 71 -18.064 -8.695 -8.756 1.00 0.00 H new ATOM 0 HA MET A 71 -17.848 -9.682 -10.730 1.00 0.00 H new ATOM 0 HB2 MET A 71 -14.976 -9.668 -9.754 1.00 0.00 H new ATOM 0 HB3 MET A 71 -15.404 -10.174 -11.376 1.00 0.00 H new ATOM 0 HG2 MET A 71 -16.757 -7.753 -11.040 1.00 0.00 H new ATOM 0 HG3 MET A 71 -15.217 -7.495 -10.245 1.00 0.00 H new ATOM 0 HE1 MET A 71 -15.978 -8.125 -14.727 1.00 0.00 H new ATOM 0 HE2 MET A 71 -16.651 -9.249 -13.523 1.00 0.00 H new ATOM 0 HE3 MET A 71 -17.122 -7.533 -13.500 1.00 0.00 H new ATOM 1073 N GLY A 72 -16.080 -12.145 -10.551 1.00 0.00 N ATOM 1074 CA GLY A 72 -15.997 -13.578 -10.563 1.00 0.00 C ATOM 1075 C GLY A 72 -15.355 -14.129 -9.306 1.00 0.00 C ATOM 1076 O GLY A 72 -14.694 -15.167 -9.340 1.00 0.00 O ATOM 0 H GLY A 72 -15.304 -11.667 -11.009 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -16.998 -13.996 -10.670 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -15.423 -13.899 -11.432 1.00 0.00 H new ATOM 1080 N GLY A 73 -15.549 -13.427 -8.194 1.00 0.00 N ATOM 1081 CA GLY A 73 -14.977 -13.858 -6.933 1.00 0.00 C ATOM 1082 C GLY A 73 -13.837 -12.965 -6.484 1.00 0.00 C ATOM 1083 O GLY A 73 -12.983 -13.384 -5.702 1.00 0.00 O ATOM 0 H GLY A 73 -16.093 -12.566 -8.145 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -15.753 -13.865 -6.168 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -14.617 -14.882 -7.031 1.00 0.00 H new ATOM 1087 N PHE A 74 -13.822 -11.731 -6.978 1.00 0.00 N ATOM 1088 CA PHE A 74 -12.778 -10.781 -6.619 1.00 0.00 C ATOM 1089 C PHE A 74 -12.763 -10.544 -5.117 1.00 0.00 C ATOM 1090 O PHE A 74 -13.574 -11.110 -4.386 1.00 0.00 O ATOM 1091 CB PHE A 74 -12.983 -9.457 -7.357 1.00 0.00 C ATOM 1092 CG PHE A 74 -12.530 -9.491 -8.788 1.00 0.00 C ATOM 1093 CD1 PHE A 74 -12.839 -10.570 -9.601 1.00 0.00 C ATOM 1094 CD2 PHE A 74 -11.793 -8.445 -9.320 1.00 0.00 C ATOM 1095 CE1 PHE A 74 -12.422 -10.604 -10.918 1.00 0.00 C ATOM 1096 CE2 PHE A 74 -11.373 -8.474 -10.635 1.00 0.00 C ATOM 1097 CZ PHE A 74 -11.687 -9.555 -11.436 1.00 0.00 C ATOM 0 H PHE A 74 -14.520 -11.367 -7.627 1.00 0.00 H new ATOM 0 HA PHE A 74 -11.817 -11.203 -6.915 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -14.040 -9.193 -7.325 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -12.442 -8.670 -6.832 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -13.412 -11.393 -9.201 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -11.544 -7.597 -8.699 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -12.670 -11.450 -11.542 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -10.799 -7.652 -11.037 1.00 0.00 H new ATOM 0 HZ PHE A 74 -11.359 -9.580 -12.465 1.00 0.00 H new ATOM 1107 N LYS A 75 -11.835 -9.709 -4.659 1.00 0.00 N ATOM 1108 CA LYS A 75 -11.724 -9.409 -3.238 1.00 0.00 C ATOM 1109 C LYS A 75 -10.961 -8.107 -2.998 1.00 0.00 C ATOM 1110 O LYS A 75 -9.781 -7.992 -3.328 1.00 0.00 O ATOM 1111 CB LYS A 75 -11.025 -10.557 -2.508 1.00 0.00 C ATOM 1112 CG LYS A 75 -11.811 -11.858 -2.528 1.00 0.00 C ATOM 1113 CD LYS A 75 -11.027 -12.991 -1.887 1.00 0.00 C ATOM 1114 CE LYS A 75 -10.079 -13.642 -2.881 1.00 0.00 C ATOM 1115 NZ LYS A 75 -10.807 -14.250 -4.030 1.00 0.00 N ATOM 0 H LYS A 75 -11.153 -9.231 -5.248 1.00 0.00 H new ATOM 0 HA LYS A 75 -12.734 -9.289 -2.846 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -10.049 -10.725 -2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -10.849 -10.265 -1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -12.755 -11.723 -2.000 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -12.057 -12.120 -3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -10.460 -12.608 -1.038 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -11.718 -13.739 -1.498 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -9.374 -12.897 -3.251 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -9.494 -14.410 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -10.175 -14.905 -4.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -11.637 -14.770 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -11.118 -13.500 -4.680 1.00 0.00 H new ATOM 1129 N VAL A 76 -11.648 -7.138 -2.403 1.00 0.00 N ATOM 1130 CA VAL A 76 -11.057 -5.837 -2.086 1.00 0.00 C ATOM 1131 C VAL A 76 -10.903 -5.704 -0.610 1.00 0.00 C ATOM 1132 O VAL A 76 -10.701 -4.607 -0.088 1.00 0.00 O ATOM 1133 CB VAL A 76 -11.978 -4.690 -2.547 1.00 0.00 C ATOM 1134 CG1 VAL A 76 -12.046 -4.653 -4.065 1.00 0.00 C ATOM 1135 CG2 VAL A 76 -13.353 -4.954 -1.945 1.00 0.00 C ATOM 0 H VAL A 76 -12.626 -7.228 -2.127 1.00 0.00 H new ATOM 0 HA VAL A 76 -10.095 -5.777 -2.595 1.00 0.00 H new ATOM 0 HB VAL A 76 -11.599 -3.723 -2.217 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -12.699 -3.839 -4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -11.047 -4.494 -4.470 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -12.441 -5.599 -4.435 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -14.040 -4.163 -2.246 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -13.727 -5.914 -2.299 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -13.277 -4.973 -0.858 1.00 0.00 H new ATOM 1145 N GLU A 77 -11.055 -6.823 0.056 1.00 0.00 N ATOM 1146 CA GLU A 77 -11.001 -6.833 1.507 1.00 0.00 C ATOM 1147 C GLU A 77 -11.489 -5.473 1.948 1.00 0.00 C ATOM 1148 O GLU A 77 -10.931 -4.843 2.842 1.00 0.00 O ATOM 1149 CB GLU A 77 -9.576 -7.092 2.005 1.00 0.00 C ATOM 1150 CG GLU A 77 -8.550 -7.230 0.892 1.00 0.00 C ATOM 1151 CD GLU A 77 -8.339 -8.670 0.463 1.00 0.00 C ATOM 1152 OE1 GLU A 77 -9.207 -9.514 0.767 1.00 0.00 O ATOM 1153 OE2 GLU A 77 -7.303 -8.953 -0.176 1.00 0.00 O ATOM 0 H GLU A 77 -11.216 -7.734 -0.374 1.00 0.00 H new ATOM 0 HA GLU A 77 -11.618 -7.631 1.920 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -9.277 -6.275 2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -9.571 -8.002 2.605 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -8.872 -6.643 0.032 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -7.600 -6.812 1.226 1.00 0.00 H new ATOM 1160 N ASN A 78 -12.508 -5.011 1.212 1.00 0.00 N ATOM 1161 CA ASN A 78 -13.069 -3.687 1.385 1.00 0.00 C ATOM 1162 C ASN A 78 -12.359 -2.999 2.524 1.00 0.00 C ATOM 1163 O ASN A 78 -12.886 -2.845 3.625 1.00 0.00 O ATOM 1164 CB ASN A 78 -14.570 -3.686 1.597 1.00 0.00 C ATOM 1165 CG ASN A 78 -15.075 -2.277 1.433 1.00 0.00 C ATOM 1166 OD1 ASN A 78 -14.870 -1.659 0.390 1.00 0.00 O ATOM 1167 ND2 ASN A 78 -15.731 -1.751 2.446 1.00 0.00 N ATOM 0 H ASN A 78 -12.961 -5.557 0.479 1.00 0.00 H new ATOM 0 HA ASN A 78 -12.911 -3.139 0.456 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -15.054 -4.348 0.879 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -14.812 -4.062 2.591 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -16.090 -0.798 2.382 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -15.881 -2.296 3.295 1.00 0.00 H new ATOM 1172 N HIS A 79 -11.121 -2.653 2.241 1.00 0.00 N ATOM 1173 CA HIS A 79 -10.240 -2.046 3.210 1.00 0.00 C ATOM 1174 C HIS A 79 -10.898 -1.001 4.068 1.00 0.00 C ATOM 1175 O HIS A 79 -11.395 0.021 3.603 1.00 0.00 O ATOM 1176 CB HIS A 79 -9.016 -1.470 2.524 1.00 0.00 C ATOM 1177 CG HIS A 79 -8.269 -2.522 1.801 1.00 0.00 C ATOM 1178 ND1 HIS A 79 -7.135 -2.309 1.064 1.00 0.00 N ATOM 1179 CD2 HIS A 79 -8.548 -3.835 1.706 1.00 0.00 C ATOM 1180 CE1 HIS A 79 -6.765 -3.484 0.537 1.00 0.00 C ATOM 1181 NE2 HIS A 79 -7.592 -4.449 0.900 1.00 0.00 N ATOM 0 H HIS A 79 -10.696 -2.787 1.323 1.00 0.00 H new ATOM 0 HA HIS A 79 -9.945 -2.847 3.887 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -9.319 -0.690 1.826 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -8.367 -1.001 3.264 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -6.658 -1.416 0.939 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -9.381 -4.334 2.179 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -5.904 -3.624 -0.100 1.00 0.00 H new ATOM 1189 N THR A 80 -10.841 -1.276 5.343 1.00 0.00 N ATOM 1190 CA THR A 80 -11.369 -0.378 6.350 1.00 0.00 C ATOM 1191 C THR A 80 -10.209 0.260 7.089 1.00 0.00 C ATOM 1192 O THR A 80 -10.349 1.306 7.724 1.00 0.00 O ATOM 1193 CB THR A 80 -12.271 -1.134 7.310 1.00 0.00 C ATOM 1194 OG1 THR A 80 -11.529 -1.663 8.395 1.00 0.00 O ATOM 1195 CG2 THR A 80 -12.987 -2.275 6.638 1.00 0.00 C ATOM 0 H THR A 80 -10.428 -2.129 5.720 1.00 0.00 H new ATOM 0 HA THR A 80 -11.967 0.400 5.876 1.00 0.00 H new ATOM 0 HB THR A 80 -13.004 -0.411 7.667 1.00 0.00 H new ATOM 0 HG1 THR A 80 -12.132 -2.144 9.000 1.00 0.00 H new ATOM 0 HG21 THR A 80 -13.620 -2.786 7.364 1.00 0.00 H new ATOM 0 HG22 THR A 80 -13.604 -1.890 5.826 1.00 0.00 H new ATOM 0 HG23 THR A 80 -12.256 -2.977 6.236 1.00 0.00 H new ATOM 1203 N ALA A 81 -9.051 -0.382 6.979 1.00 0.00 N ATOM 1204 CA ALA A 81 -7.837 0.109 7.611 1.00 0.00 C ATOM 1205 C ALA A 81 -6.614 -0.384 6.850 1.00 0.00 C ATOM 1206 O ALA A 81 -6.613 -1.497 6.330 1.00 0.00 O ATOM 1207 CB ALA A 81 -7.780 -0.328 9.066 1.00 0.00 C ATOM 0 H ALA A 81 -8.930 -1.248 6.454 1.00 0.00 H new ATOM 0 HA ALA A 81 -7.844 1.199 7.585 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -6.865 0.048 9.523 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -8.643 0.071 9.600 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -7.791 -1.417 9.120 1.00 0.00 H new ATOM 1213 N CYS A 82 -5.580 0.447 6.777 1.00 0.00 N ATOM 1214 CA CYS A 82 -4.357 0.081 6.067 1.00 0.00 C ATOM 1215 C CYS A 82 -3.123 0.483 6.871 1.00 0.00 C ATOM 1216 O CYS A 82 -3.021 1.616 7.341 1.00 0.00 O ATOM 1217 CB CYS A 82 -4.320 0.748 4.688 1.00 0.00 C ATOM 1218 SG CYS A 82 -4.911 -0.315 3.327 1.00 0.00 S ATOM 0 H CYS A 82 -5.563 1.376 7.199 1.00 0.00 H new ATOM 0 HA CYS A 82 -4.352 -1.001 5.938 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -4.928 1.652 4.718 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -3.297 1.058 4.474 1.00 0.00 H new ATOM 1223 N HIS A 83 -2.187 -0.449 7.027 1.00 0.00 N ATOM 1224 CA HIS A 83 -0.962 -0.181 7.775 1.00 0.00 C ATOM 1225 C HIS A 83 0.272 -0.599 6.977 1.00 0.00 C ATOM 1226 O HIS A 83 0.497 -1.786 6.740 1.00 0.00 O ATOM 1227 CB HIS A 83 -0.988 -0.912 9.120 1.00 0.00 C ATOM 1228 CG HIS A 83 -1.229 -2.383 9.002 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -1.387 -3.210 10.095 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -1.338 -3.179 7.913 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -1.579 -4.450 9.683 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -1.555 -4.457 8.363 1.00 0.00 N ATOM 0 H HIS A 83 -2.253 -1.393 6.647 1.00 0.00 H new ATOM 0 HA HIS A 83 -0.907 0.893 7.954 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -0.039 -0.748 9.630 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.766 -0.475 9.746 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -1.360 -2.910 11.070 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.267 -2.867 6.882 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -1.730 -5.311 10.317 1.00 0.00 H new