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 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -18.5! C(o=-19!,f=-21!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.791 K(o=-0.79,f=-2.3!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot -17:sc= 0.659 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -1.93! K(o=-1.9!,f=-0.12) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl 148:sc= -0.208 (180deg=-1.23) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -8.57! C(o=-8.6!,f=-11!) USER MOD Single : A 79 HIS : no HE2:sc= -20.9! C(o=-21!,f=-24!) USER MOD Single : A 80 THR OG1 : rot -34:sc= -3.19! USER MOD Single : A 83 HIS : no HE2:sc= -13! C(o=-13!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 -6.469 4.575 -0.010 1.00 0.00 N ATOM 148 CA LEU A 12 -7.655 4.011 -0.638 1.00 0.00 C ATOM 149 C LEU A 12 -8.220 4.946 -1.691 1.00 0.00 C ATOM 150 O LEU A 12 -8.331 6.153 -1.474 1.00 0.00 O ATOM 151 CB LEU A 12 -8.717 3.695 0.409 1.00 0.00 C ATOM 152 CG LEU A 12 -8.543 2.344 1.098 1.00 0.00 C ATOM 153 CD1 LEU A 12 -7.074 2.071 1.364 1.00 0.00 C ATOM 154 CD2 LEU A 12 -9.340 2.303 2.390 1.00 0.00 C ATOM 0 HA LEU A 12 -7.359 3.085 -1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.707 4.479 1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.698 3.723 -0.066 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.921 1.564 0.437 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.967 1.104 1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.529 2.061 0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.670 2.852 2.008 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.206 1.333 2.870 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.990 3.090 3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.397 2.456 2.171 1.00 0.00 H new ATOM 166 N GLN A 13 -8.577 4.378 -2.835 1.00 0.00 N ATOM 167 CA GLN A 13 -9.132 5.159 -3.925 1.00 0.00 C ATOM 168 C GLN A 13 -10.633 5.106 -3.908 1.00 0.00 C ATOM 169 O GLN A 13 -11.281 4.884 -4.930 1.00 0.00 O ATOM 170 CB GLN A 13 -8.633 4.653 -5.250 1.00 0.00 C ATOM 171 CG GLN A 13 -7.139 4.426 -5.272 1.00 0.00 C ATOM 172 CD GLN A 13 -6.434 5.280 -6.308 1.00 0.00 C ATOM 173 OE1 GLN A 13 -6.066 4.800 -7.379 1.00 0.00 O ATOM 174 NE2 GLN A 13 -6.244 6.556 -5.991 1.00 0.00 N ATOM 0 H GLN A 13 -8.491 3.380 -3.029 1.00 0.00 H new ATOM 0 HA GLN A 13 -8.809 6.191 -3.790 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.140 3.719 -5.490 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -8.898 5.368 -6.029 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.728 4.644 -4.286 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -6.938 3.374 -5.476 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.566 6.911 -5.091 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.776 7.180 -6.648 1.00 0.00 H new ATOM 183 N GLU A 14 -11.154 5.294 -2.724 1.00 0.00 N ATOM 184 CA GLU A 14 -12.591 5.263 -2.477 1.00 0.00 C ATOM 185 C GLU A 14 -13.361 5.025 -3.758 1.00 0.00 C ATOM 186 O GLU A 14 -13.267 5.784 -4.722 1.00 0.00 O ATOM 187 CB GLU A 14 -13.079 6.543 -1.820 1.00 0.00 C ATOM 188 CG GLU A 14 -14.228 6.316 -0.849 1.00 0.00 C ATOM 189 CD GLU A 14 -14.204 7.287 0.316 1.00 0.00 C ATOM 190 OE1 GLU A 14 -14.257 8.510 0.069 1.00 0.00 O ATOM 191 OE2 GLU A 14 -14.132 6.824 1.474 1.00 0.00 O ATOM 0 H GLU A 14 -10.597 5.475 -1.889 1.00 0.00 H new ATOM 0 HA GLU A 14 -12.773 4.434 -1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -12.250 7.011 -1.289 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -13.397 7.242 -2.593 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -15.174 6.415 -1.381 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -14.182 5.296 -0.468 1.00 0.00 H new ATOM 198 N ASN A 15 -14.106 3.948 -3.745 1.00 0.00 N ATOM 199 CA ASN A 15 -14.900 3.535 -4.884 1.00 0.00 C ATOM 200 C ASN A 15 -15.949 4.566 -5.270 1.00 0.00 C ATOM 201 O ASN A 15 -16.980 4.692 -4.609 1.00 0.00 O ATOM 202 CB ASN A 15 -15.577 2.208 -4.595 1.00 0.00 C ATOM 203 CG ASN A 15 -15.479 1.256 -5.763 1.00 0.00 C ATOM 204 OD1 ASN A 15 -16.219 1.368 -6.739 1.00 0.00 O ATOM 205 ND2 ASN A 15 -14.560 0.312 -5.667 1.00 0.00 N ATOM 0 H ASN A 15 -14.182 3.326 -2.940 1.00 0.00 H new ATOM 0 HA ASN A 15 -14.215 3.432 -5.726 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -15.120 1.752 -3.717 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -16.626 2.381 -4.355 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -14.442 -0.363 -6.422 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -13.969 0.258 -4.838 1.00 0.00 H new ATOM 212 N PRO A 16 -15.721 5.292 -6.375 1.00 0.00 N ATOM 213 CA PRO A 16 -16.674 6.278 -6.869 1.00 0.00 C ATOM 214 C PRO A 16 -17.821 5.588 -7.590 1.00 0.00 C ATOM 215 O PRO A 16 -18.657 6.223 -8.232 1.00 0.00 O ATOM 216 CB PRO A 16 -15.841 7.110 -7.838 1.00 0.00 C ATOM 217 CG PRO A 16 -14.826 6.155 -8.367 1.00 0.00 C ATOM 218 CD PRO A 16 -14.539 5.178 -7.252 1.00 0.00 C ATOM 0 HA PRO A 16 -17.130 6.876 -6.080 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -16.456 7.521 -8.639 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -15.369 7.953 -7.334 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -15.202 5.638 -9.250 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.919 6.679 -8.667 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -14.417 4.163 -7.630 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.621 5.433 -6.722 1.00 0.00 H new ATOM 226 N PHE A 17 -17.831 4.268 -7.464 1.00 0.00 N ATOM 227 CA PHE A 17 -18.842 3.422 -8.077 1.00 0.00 C ATOM 228 C PHE A 17 -19.853 2.966 -7.035 1.00 0.00 C ATOM 229 O PHE A 17 -21.049 3.235 -7.144 1.00 0.00 O ATOM 230 CB PHE A 17 -18.171 2.197 -8.700 1.00 0.00 C ATOM 231 CG PHE A 17 -19.053 1.447 -9.653 1.00 0.00 C ATOM 232 CD1 PHE A 17 -20.189 0.796 -9.199 1.00 0.00 C ATOM 233 CD2 PHE A 17 -18.745 1.392 -11.001 1.00 0.00 C ATOM 234 CE1 PHE A 17 -21.003 0.102 -10.076 1.00 0.00 C ATOM 235 CE2 PHE A 17 -19.554 0.700 -11.883 1.00 0.00 C ATOM 236 CZ PHE A 17 -20.684 0.054 -11.420 1.00 0.00 C ATOM 0 H PHE A 17 -17.132 3.752 -6.929 1.00 0.00 H new ATOM 0 HA PHE A 17 -19.360 3.994 -8.847 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -17.270 2.515 -9.225 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -17.855 1.523 -7.904 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -20.441 0.831 -8.149 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -17.863 1.895 -11.368 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -21.886 -0.401 -9.711 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -19.303 0.664 -12.933 1.00 0.00 H new ATOM 0 HZ PHE A 17 -21.317 -0.488 -12.107 1.00 0.00 H new ATOM 246 N PHE A 18 -19.348 2.265 -6.029 1.00 0.00 N ATOM 247 CA PHE A 18 -20.176 1.746 -4.952 1.00 0.00 C ATOM 248 C PHE A 18 -20.431 2.810 -3.888 1.00 0.00 C ATOM 249 O PHE A 18 -21.153 2.571 -2.920 1.00 0.00 O ATOM 250 CB PHE A 18 -19.490 0.532 -4.330 1.00 0.00 C ATOM 251 CG PHE A 18 -18.753 -0.302 -5.336 1.00 0.00 C ATOM 252 CD1 PHE A 18 -19.407 -0.784 -6.452 1.00 0.00 C ATOM 253 CD2 PHE A 18 -17.411 -0.599 -5.171 1.00 0.00 C ATOM 254 CE1 PHE A 18 -18.743 -1.549 -7.389 1.00 0.00 C ATOM 255 CE2 PHE A 18 -16.738 -1.366 -6.105 1.00 0.00 C ATOM 256 CZ PHE A 18 -17.405 -1.841 -7.215 1.00 0.00 C ATOM 0 H PHE A 18 -18.357 2.041 -5.938 1.00 0.00 H new ATOM 0 HA PHE A 18 -21.141 1.452 -5.365 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -18.792 0.869 -3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -20.237 -0.085 -3.831 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -20.454 -0.559 -6.594 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -16.884 -0.228 -4.304 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -19.269 -1.919 -8.257 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -15.691 -1.593 -5.965 1.00 0.00 H new ATOM 0 HZ PHE A 18 -16.882 -2.440 -7.946 1.00 0.00 H new ATOM 266 N SER A 19 -19.835 3.983 -4.074 1.00 0.00 N ATOM 267 CA SER A 19 -19.995 5.076 -3.136 1.00 0.00 C ATOM 268 C SER A 19 -21.450 5.489 -3.030 1.00 0.00 C ATOM 269 O SER A 19 -22.098 5.827 -4.021 1.00 0.00 O ATOM 270 CB SER A 19 -19.140 6.272 -3.543 1.00 0.00 C ATOM 271 OG SER A 19 -19.921 7.450 -3.652 1.00 0.00 O ATOM 0 H SER A 19 -19.235 4.197 -4.871 1.00 0.00 H new ATOM 0 HA SER A 19 -19.661 4.726 -2.159 1.00 0.00 H new ATOM 0 HB2 SER A 19 -18.350 6.424 -2.808 1.00 0.00 H new ATOM 0 HB3 SER A 19 -18.653 6.066 -4.496 1.00 0.00 H new ATOM 0 HG SER A 19 -19.347 8.200 -3.912 1.00 0.00 H new ATOM 277 N GLN A 20 -21.946 5.450 -1.814 1.00 0.00 N ATOM 278 CA GLN A 20 -23.330 5.810 -1.529 1.00 0.00 C ATOM 279 C GLN A 20 -23.407 6.840 -0.407 1.00 0.00 C ATOM 280 O GLN A 20 -22.403 7.153 0.234 1.00 0.00 O ATOM 281 CB GLN A 20 -24.130 4.563 -1.147 1.00 0.00 C ATOM 282 CG GLN A 20 -23.333 3.273 -1.254 1.00 0.00 C ATOM 283 CD GLN A 20 -24.001 2.112 -0.544 1.00 0.00 C ATOM 284 OE1 GLN A 20 -23.365 1.390 0.223 1.00 0.00 O ATOM 285 NE2 GLN A 20 -25.291 1.928 -0.796 1.00 0.00 N ATOM 0 H GLN A 20 -21.410 5.170 -0.993 1.00 0.00 H new ATOM 0 HA GLN A 20 -23.758 6.251 -2.429 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -24.492 4.673 -0.125 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -25.007 4.493 -1.790 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -23.197 3.021 -2.306 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -22.340 3.428 -0.833 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -25.779 2.551 -1.439 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -25.794 1.163 -0.346 1.00 0.00 H new ATOM 294 N PRO A 21 -24.608 7.380 -0.155 1.00 0.00 N ATOM 295 CA PRO A 21 -24.824 8.379 0.897 1.00 0.00 C ATOM 296 C PRO A 21 -24.522 7.827 2.286 1.00 0.00 C ATOM 297 O PRO A 21 -25.411 7.719 3.131 1.00 0.00 O ATOM 298 CB PRO A 21 -26.312 8.724 0.770 1.00 0.00 C ATOM 299 CG PRO A 21 -26.917 7.568 0.051 1.00 0.00 C ATOM 300 CD PRO A 21 -25.851 7.055 -0.873 1.00 0.00 C ATOM 0 HA PRO A 21 -24.166 9.240 0.780 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -26.770 8.863 1.749 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -26.456 9.652 0.217 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -27.233 6.794 0.751 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -27.802 7.874 -0.506 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -25.949 5.983 -1.047 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -25.893 7.541 -1.848 1.00 0.00 H new ATOM 308 N GLY A 22 -23.260 7.478 2.513 1.00 0.00 N ATOM 309 CA GLY A 22 -22.861 6.940 3.799 1.00 0.00 C ATOM 310 C GLY A 22 -21.915 5.768 3.668 1.00 0.00 C ATOM 311 O GLY A 22 -21.450 5.223 4.669 1.00 0.00 O ATOM 0 H GLY A 22 -22.507 7.558 1.829 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -22.383 7.725 4.385 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -23.748 6.627 4.349 1.00 0.00 H new ATOM 315 N ALA A 23 -21.629 5.377 2.435 1.00 0.00 N ATOM 316 CA ALA A 23 -20.733 4.259 2.190 1.00 0.00 C ATOM 317 C ALA A 23 -19.999 4.422 0.880 1.00 0.00 C ATOM 318 O ALA A 23 -20.529 4.172 -0.201 1.00 0.00 O ATOM 319 CB ALA A 23 -21.502 2.954 2.237 1.00 0.00 C ATOM 0 H ALA A 23 -22.003 5.815 1.593 1.00 0.00 H new ATOM 0 HA ALA A 23 -19.980 4.240 2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -20.821 2.123 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -21.959 2.836 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -22.280 2.962 1.473 1.00 0.00 H new ATOM 325 N PRO A 24 -18.759 4.881 0.994 1.00 0.00 N ATOM 326 CA PRO A 24 -17.872 5.150 -0.107 1.00 0.00 C ATOM 327 C PRO A 24 -16.761 4.116 -0.228 1.00 0.00 C ATOM 328 O PRO A 24 -15.658 4.308 0.276 1.00 0.00 O ATOM 329 CB PRO A 24 -17.324 6.501 0.335 1.00 0.00 C ATOM 330 CG PRO A 24 -17.278 6.427 1.840 1.00 0.00 C ATOM 331 CD PRO A 24 -18.102 5.236 2.245 1.00 0.00 C ATOM 0 HA PRO A 24 -18.347 5.129 -1.088 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.333 6.681 -0.082 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -17.965 7.316 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -16.251 6.323 2.190 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.675 7.340 2.284 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -17.484 4.423 2.626 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.820 5.484 3.027 1.00 0.00 H new ATOM 339 N ILE A 25 -17.083 3.018 -0.890 1.00 0.00 N ATOM 340 CA ILE A 25 -16.168 1.923 -1.102 1.00 0.00 C ATOM 341 C ILE A 25 -14.773 2.377 -1.487 1.00 0.00 C ATOM 342 O ILE A 25 -14.463 3.563 -1.429 1.00 0.00 O ATOM 343 CB ILE A 25 -16.748 0.991 -2.158 1.00 0.00 C ATOM 344 CG1 ILE A 25 -18.006 0.389 -1.594 1.00 0.00 C ATOM 345 CG2 ILE A 25 -15.763 -0.102 -2.492 1.00 0.00 C ATOM 346 CD1 ILE A 25 -17.778 -0.099 -0.194 1.00 0.00 C ATOM 0 H ILE A 25 -18.004 2.865 -1.300 1.00 0.00 H new ATOM 0 HA ILE A 25 -16.055 1.395 -0.155 1.00 0.00 H new ATOM 0 HB ILE A 25 -16.961 1.545 -3.072 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -18.805 1.131 -1.600 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -18.334 -0.438 -2.224 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -16.192 -0.760 -3.248 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.844 0.341 -2.876 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -15.540 -0.678 -1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -18.700 -0.531 0.196 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -16.995 -0.857 -0.196 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -17.473 0.736 0.437 1.00 0.00 H new ATOM 358 N LEU A 26 -13.903 1.413 -1.796 1.00 0.00 N ATOM 359 CA LEU A 26 -12.518 1.719 -2.083 1.00 0.00 C ATOM 360 C LEU A 26 -11.828 0.722 -2.977 1.00 0.00 C ATOM 361 O LEU A 26 -12.445 -0.059 -3.698 1.00 0.00 O ATOM 362 CB LEU A 26 -11.812 1.736 -0.753 1.00 0.00 C ATOM 363 CG LEU A 26 -12.784 1.798 0.396 1.00 0.00 C ATOM 364 CD1 LEU A 26 -12.264 1.043 1.596 1.00 0.00 C ATOM 365 CD2 LEU A 26 -13.107 3.237 0.753 1.00 0.00 C ATOM 0 H LEU A 26 -14.140 0.423 -1.851 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.485 2.667 -2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.194 0.843 -0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.141 2.594 -0.708 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.708 1.314 0.078 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.988 1.107 2.408 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.109 -0.002 1.329 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.318 1.479 1.918 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.811 3.256 1.585 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.192 3.755 1.040 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.551 3.735 -0.109 1.00 0.00 H new ATOM 377 N GLN A 27 -10.515 0.788 -2.892 1.00 0.00 N ATOM 378 CA GLN A 27 -9.634 -0.081 -3.661 1.00 0.00 C ATOM 379 C GLN A 27 -8.192 0.428 -3.623 1.00 0.00 C ATOM 380 O GLN A 27 -7.613 0.779 -4.650 1.00 0.00 O ATOM 381 CB GLN A 27 -10.133 -0.188 -5.099 1.00 0.00 C ATOM 382 CG GLN A 27 -9.135 -0.830 -6.050 1.00 0.00 C ATOM 383 CD GLN A 27 -9.802 -1.462 -7.256 1.00 0.00 C ATOM 384 OE1 GLN A 27 -10.075 -0.791 -8.252 1.00 0.00 O ATOM 385 NE2 GLN A 27 -10.070 -2.760 -7.172 1.00 0.00 N ATOM 0 H GLN A 27 -10.023 1.446 -2.287 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.647 -1.074 -3.211 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.056 -0.767 -5.111 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.378 0.810 -5.464 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.423 -0.076 -6.387 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.566 -1.590 -5.515 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.826 -3.277 -6.327 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.519 -3.239 -7.952 1.00 0.00 H new ATOM 394 N CYS A 28 -7.640 0.459 -2.412 1.00 0.00 N ATOM 395 CA CYS A 28 -6.269 0.915 -2.151 1.00 0.00 C ATOM 396 C CYS A 28 -5.596 1.528 -3.377 1.00 0.00 C ATOM 397 O CYS A 28 -5.408 0.861 -4.395 1.00 0.00 O ATOM 398 CB CYS A 28 -5.399 -0.239 -1.639 1.00 0.00 C ATOM 399 SG CYS A 28 -4.145 0.264 -0.412 1.00 0.00 S ATOM 0 H CYS A 28 -8.136 0.165 -1.571 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.356 1.692 -1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.044 -0.997 -1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.897 -0.705 -2.486 1.00 0.00 H new ATOM 892 N VAL A 61 -1.765 -4.425 0.458 1.00 0.00 N ATOM 893 CA VAL A 61 -2.886 -5.340 0.636 1.00 0.00 C ATOM 894 C VAL A 61 -3.736 -4.943 1.840 1.00 0.00 C ATOM 895 O VAL A 61 -3.570 -5.483 2.933 1.00 0.00 O ATOM 896 CB VAL A 61 -2.407 -6.797 0.803 1.00 0.00 C ATOM 897 CG1 VAL A 61 -1.700 -6.990 2.136 1.00 0.00 C ATOM 898 CG2 VAL A 61 -3.575 -7.762 0.666 1.00 0.00 C ATOM 0 HA VAL A 61 -3.494 -5.274 -0.266 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.690 -7.011 0.011 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.373 -8.026 2.228 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.834 -6.330 2.188 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -2.386 -6.753 2.949 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.218 -8.785 0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -4.319 -7.544 1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.026 -7.649 -0.320 1.00 0.00 H new ATOM 908 N ALA A 62 -4.648 -3.993 1.622 1.00 0.00 N ATOM 909 CA ALA A 62 -5.540 -3.507 2.675 1.00 0.00 C ATOM 910 C ALA A 62 -5.298 -4.231 4.001 1.00 0.00 C ATOM 911 O ALA A 62 -5.663 -5.395 4.168 1.00 0.00 O ATOM 912 CB ALA A 62 -6.991 -3.640 2.234 1.00 0.00 C ATOM 0 H ALA A 62 -4.788 -3.542 0.718 1.00 0.00 H new ATOM 0 HA ALA A 62 -5.321 -2.453 2.844 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -7.647 -3.276 3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -7.152 -3.053 1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.215 -4.687 2.031 1.00 0.00 H new ATOM 918 N LYS A 63 -4.685 -3.515 4.939 1.00 0.00 N ATOM 919 CA LYS A 63 -4.384 -4.038 6.261 1.00 0.00 C ATOM 920 C LYS A 63 -5.637 -4.630 6.879 1.00 0.00 C ATOM 921 O LYS A 63 -5.582 -5.567 7.675 1.00 0.00 O ATOM 922 CB LYS A 63 -3.849 -2.900 7.128 1.00 0.00 C ATOM 923 CG LYS A 63 -3.930 -3.162 8.622 1.00 0.00 C ATOM 924 CD LYS A 63 -2.816 -4.082 9.097 1.00 0.00 C ATOM 925 CE LYS A 63 -2.461 -3.814 10.552 1.00 0.00 C ATOM 926 NZ LYS A 63 -3.011 -4.857 11.462 1.00 0.00 N ATOM 0 H LYS A 63 -4.383 -2.551 4.799 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.633 -4.825 6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.809 -2.712 6.860 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.406 -1.992 6.899 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -3.874 -2.216 9.160 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.896 -3.608 8.861 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.125 -5.121 8.981 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.934 -3.940 8.473 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.377 -3.774 10.659 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.846 -2.837 10.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.746 -4.636 12.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.048 -4.878 11.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.624 -5.786 11.200 1.00 0.00 H new ATOM 940 N SER A 64 -6.767 -4.068 6.486 1.00 0.00 N ATOM 941 CA SER A 64 -8.065 -4.515 6.966 1.00 0.00 C ATOM 942 C SER A 64 -9.149 -4.082 5.994 1.00 0.00 C ATOM 943 O SER A 64 -9.455 -2.896 5.877 1.00 0.00 O ATOM 944 CB SER A 64 -8.348 -3.958 8.358 1.00 0.00 C ATOM 945 OG SER A 64 -7.325 -4.318 9.270 1.00 0.00 O ATOM 0 H SER A 64 -6.812 -3.291 5.827 1.00 0.00 H new ATOM 0 HA SER A 64 -8.058 -5.603 7.031 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.430 -2.872 8.309 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.307 -4.334 8.715 1.00 0.00 H new ATOM 0 HG SER A 64 -6.799 -5.056 8.897 1.00 0.00 H new ATOM 951 N TYR A 65 -9.707 -5.047 5.282 1.00 0.00 N ATOM 952 CA TYR A 65 -10.739 -4.767 4.295 1.00 0.00 C ATOM 953 C TYR A 65 -12.128 -4.850 4.887 1.00 0.00 C ATOM 954 O TYR A 65 -12.342 -5.455 5.938 1.00 0.00 O ATOM 955 CB TYR A 65 -10.646 -5.753 3.134 1.00 0.00 C ATOM 956 CG TYR A 65 -10.224 -7.147 3.536 1.00 0.00 C ATOM 957 CD1 TYR A 65 -11.023 -7.925 4.365 1.00 0.00 C ATOM 958 CD2 TYR A 65 -9.029 -7.687 3.079 1.00 0.00 C ATOM 959 CE1 TYR A 65 -10.640 -9.203 4.727 1.00 0.00 C ATOM 960 CE2 TYR A 65 -8.641 -8.964 3.436 1.00 0.00 C ATOM 961 CZ TYR A 65 -9.449 -9.717 4.260 1.00 0.00 C ATOM 962 OH TYR A 65 -9.067 -10.990 4.617 1.00 0.00 O ATOM 0 H TYR A 65 -9.463 -6.034 5.369 1.00 0.00 H new ATOM 0 HA TYR A 65 -10.570 -3.749 3.943 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -11.616 -5.808 2.640 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -9.937 -5.368 2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -11.957 -7.525 4.732 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -8.393 -7.099 2.434 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -11.271 -9.796 5.373 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.709 -9.370 3.071 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.204 -11.201 4.203 1.00 0.00 H new ATOM 972 N ASN A 66 -13.077 -4.275 4.168 1.00 0.00 N ATOM 973 CA ASN A 66 -14.469 -4.317 4.576 1.00 0.00 C ATOM 974 C ASN A 66 -15.280 -4.725 3.377 1.00 0.00 C ATOM 975 O ASN A 66 -16.452 -4.383 3.217 1.00 0.00 O ATOM 976 CB ASN A 66 -14.921 -2.972 5.124 1.00 0.00 C ATOM 977 CG ASN A 66 -16.186 -3.059 5.962 1.00 0.00 C ATOM 978 OD1 ASN A 66 -16.688 -2.046 6.446 1.00 0.00 O ATOM 979 ND2 ASN A 66 -16.712 -4.268 6.139 1.00 0.00 N ATOM 0 H ASN A 66 -12.907 -3.773 3.297 1.00 0.00 H new ATOM 0 HA ASN A 66 -14.607 -5.038 5.382 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -14.121 -2.547 5.730 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -15.090 -2.287 4.293 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -17.561 -4.379 6.693 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -16.266 -5.084 5.721 1.00 0.00 H new ATOM 986 N ARG A 67 -14.584 -5.465 2.544 1.00 0.00 N ATOM 987 CA ARG A 67 -15.106 -5.995 1.299 1.00 0.00 C ATOM 988 C ARG A 67 -16.606 -5.779 1.181 1.00 0.00 C ATOM 989 O ARG A 67 -17.392 -6.273 1.989 1.00 0.00 O ATOM 990 CB ARG A 67 -14.777 -7.478 1.199 1.00 0.00 C ATOM 991 CG ARG A 67 -14.044 -7.874 -0.073 1.00 0.00 C ATOM 992 CD ARG A 67 -14.209 -9.357 -0.368 1.00 0.00 C ATOM 993 NE ARG A 67 -13.217 -10.171 0.330 1.00 0.00 N ATOM 994 CZ ARG A 67 -13.358 -11.475 0.546 1.00 0.00 C ATOM 995 NH1 ARG A 67 -14.451 -12.103 0.134 1.00 0.00 N ATOM 996 NH2 ARG A 67 -12.408 -12.151 1.177 1.00 0.00 N ATOM 0 H ARG A 67 -13.612 -5.723 2.716 1.00 0.00 H new ATOM 0 HA ARG A 67 -14.633 -5.458 0.476 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -14.169 -7.762 2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -15.704 -8.048 1.263 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -14.424 -7.290 -0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -12.985 -7.637 0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -15.209 -9.675 -0.075 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -14.123 -9.524 -1.442 1.00 0.00 H new ATOM 0 HE ARG A 67 -12.371 -9.714 0.670 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -15.185 -11.585 -0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -14.558 -13.104 0.301 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -11.567 -11.671 1.498 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -12.518 -13.152 1.342 1.00 0.00 H new ATOM 1010 N VAL A 68 -16.981 -5.045 0.151 1.00 0.00 N ATOM 1011 CA VAL A 68 -18.380 -4.746 -0.123 1.00 0.00 C ATOM 1012 C VAL A 68 -18.771 -5.288 -1.481 1.00 0.00 C ATOM 1013 O VAL A 68 -19.435 -4.610 -2.265 1.00 0.00 O ATOM 1014 CB VAL A 68 -18.669 -3.228 -0.097 1.00 0.00 C ATOM 1015 CG1 VAL A 68 -18.090 -2.574 1.150 1.00 0.00 C ATOM 1016 CG2 VAL A 68 -18.127 -2.557 -1.355 1.00 0.00 C ATOM 0 H VAL A 68 -16.329 -4.638 -0.520 1.00 0.00 H new ATOM 0 HA VAL A 68 -18.965 -5.222 0.664 1.00 0.00 H new ATOM 0 HB VAL A 68 -19.751 -3.096 -0.071 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -18.311 -1.507 1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -18.534 -3.026 2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -17.010 -2.721 1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -18.340 -1.489 -1.318 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -17.049 -2.710 -1.414 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -18.604 -2.992 -2.234 1.00 0.00 H new ATOM 1026 N THR A 69 -18.337 -6.510 -1.753 1.00 0.00 N ATOM 1027 CA THR A 69 -18.613 -7.160 -3.027 1.00 0.00 C ATOM 1028 C THR A 69 -19.752 -6.469 -3.757 1.00 0.00 C ATOM 1029 O THR A 69 -20.878 -6.403 -3.263 1.00 0.00 O ATOM 1030 CB THR A 69 -18.940 -8.637 -2.837 1.00 0.00 C ATOM 1031 OG1 THR A 69 -17.835 -9.332 -2.286 1.00 0.00 O ATOM 1032 CG2 THR A 69 -19.315 -9.316 -4.135 1.00 0.00 C ATOM 0 H THR A 69 -17.789 -7.075 -1.104 1.00 0.00 H new ATOM 0 HA THR A 69 -17.710 -7.081 -3.632 1.00 0.00 H new ATOM 0 HB THR A 69 -19.792 -8.670 -2.158 1.00 0.00 H new ATOM 0 HG1 THR A 69 -18.067 -10.277 -2.171 1.00 0.00 H new ATOM 0 HG21 THR A 69 -19.539 -10.366 -3.945 1.00 0.00 H new ATOM 0 HG22 THR A 69 -20.193 -8.829 -4.560 1.00 0.00 H new ATOM 0 HG23 THR A 69 -18.484 -9.243 -4.837 1.00 0.00 H new ATOM 1040 N VAL A 70 -19.442 -5.946 -4.930 1.00 0.00 N ATOM 1041 CA VAL A 70 -20.425 -5.242 -5.737 1.00 0.00 C ATOM 1042 C VAL A 70 -20.471 -5.776 -7.156 1.00 0.00 C ATOM 1043 O VAL A 70 -19.851 -6.789 -7.482 1.00 0.00 O ATOM 1044 CB VAL A 70 -20.142 -3.726 -5.794 1.00 0.00 C ATOM 1045 CG1 VAL A 70 -21.395 -2.938 -5.443 1.00 0.00 C ATOM 1046 CG2 VAL A 70 -18.990 -3.345 -4.871 1.00 0.00 C ATOM 0 H VAL A 70 -18.513 -5.996 -5.347 1.00 0.00 H new ATOM 0 HA VAL A 70 -21.387 -5.411 -5.253 1.00 0.00 H new ATOM 0 HB VAL A 70 -19.848 -3.476 -6.813 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -21.178 -1.871 -5.488 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -22.186 -3.178 -6.153 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -21.720 -3.200 -4.436 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -18.814 -2.271 -4.933 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -19.242 -3.613 -3.845 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -18.089 -3.878 -5.174 1.00 0.00 H new ATOM 1056 N MET A 71 -21.215 -5.074 -7.990 1.00 0.00 N ATOM 1057 CA MET A 71 -21.368 -5.439 -9.388 1.00 0.00 C ATOM 1058 C MET A 71 -21.516 -6.941 -9.565 1.00 0.00 C ATOM 1059 O MET A 71 -22.337 -7.580 -8.906 1.00 0.00 O ATOM 1060 CB MET A 71 -20.182 -4.929 -10.199 1.00 0.00 C ATOM 1061 CG MET A 71 -20.220 -3.436 -10.406 1.00 0.00 C ATOM 1062 SD MET A 71 -19.323 -2.907 -11.878 1.00 0.00 S ATOM 1063 CE MET A 71 -20.648 -2.863 -13.083 1.00 0.00 C ATOM 0 H MET A 71 -21.730 -4.236 -7.719 1.00 0.00 H new ATOM 0 HA MET A 71 -22.282 -4.971 -9.753 1.00 0.00 H new ATOM 0 HB2 MET A 71 -19.256 -5.198 -9.690 1.00 0.00 H new ATOM 0 HB3 MET A 71 -20.169 -5.426 -11.169 1.00 0.00 H new ATOM 0 HG2 MET A 71 -21.258 -3.112 -10.483 1.00 0.00 H new ATOM 0 HG3 MET A 71 -19.796 -2.942 -9.532 1.00 0.00 H new ATOM 0 HE1 MET A 71 -20.450 -2.078 -13.813 1.00 0.00 H new ATOM 0 HE2 MET A 71 -20.709 -3.825 -13.592 1.00 0.00 H new ATOM 0 HE3 MET A 71 -21.592 -2.660 -12.578 1.00 0.00 H new ATOM 1073 N GLY A 72 -20.723 -7.494 -10.469 1.00 0.00 N ATOM 1074 CA GLY A 72 -20.779 -8.909 -10.738 1.00 0.00 C ATOM 1075 C GLY A 72 -19.988 -9.732 -9.740 1.00 0.00 C ATOM 1076 O GLY A 72 -19.445 -10.781 -10.085 1.00 0.00 O ATOM 0 H GLY A 72 -20.038 -6.981 -11.023 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -21.819 -9.235 -10.726 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -20.397 -9.098 -11.741 1.00 0.00 H new ATOM 1080 N GLY A 73 -19.925 -9.258 -8.500 1.00 0.00 N ATOM 1081 CA GLY A 73 -19.195 -9.973 -7.472 1.00 0.00 C ATOM 1082 C GLY A 73 -17.848 -9.348 -7.172 1.00 0.00 C ATOM 1083 O GLY A 73 -16.959 -10.008 -6.632 1.00 0.00 O ATOM 0 H GLY A 73 -20.366 -8.392 -8.190 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -19.791 -9.998 -6.560 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -19.050 -11.006 -7.787 1.00 0.00 H new ATOM 1087 N PHE A 74 -17.693 -8.072 -7.516 1.00 0.00 N ATOM 1088 CA PHE A 74 -16.441 -7.368 -7.269 1.00 0.00 C ATOM 1089 C PHE A 74 -16.054 -7.484 -5.801 1.00 0.00 C ATOM 1090 O PHE A 74 -16.762 -8.115 -5.017 1.00 0.00 O ATOM 1091 CB PHE A 74 -16.564 -5.895 -7.666 1.00 0.00 C ATOM 1092 CG PHE A 74 -16.258 -5.635 -9.115 1.00 0.00 C ATOM 1093 CD1 PHE A 74 -17.121 -6.076 -10.105 1.00 0.00 C ATOM 1094 CD2 PHE A 74 -15.110 -4.951 -9.487 1.00 0.00 C ATOM 1095 CE1 PHE A 74 -16.846 -5.841 -11.439 1.00 0.00 C ATOM 1096 CE2 PHE A 74 -14.830 -4.713 -10.820 1.00 0.00 C ATOM 1097 CZ PHE A 74 -15.699 -5.159 -11.797 1.00 0.00 C ATOM 0 H PHE A 74 -18.415 -7.508 -7.964 1.00 0.00 H new ATOM 0 HA PHE A 74 -15.662 -7.827 -7.878 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -17.576 -5.552 -7.450 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -15.888 -5.303 -7.049 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -18.019 -6.610 -9.831 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -14.427 -4.600 -8.727 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -17.527 -6.190 -12.201 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -13.933 -4.179 -11.097 1.00 0.00 H new ATOM 0 HZ PHE A 74 -15.482 -4.975 -12.839 1.00 0.00 H new ATOM 1107 N LYS A 75 -14.932 -6.881 -5.431 1.00 0.00 N ATOM 1108 CA LYS A 75 -14.472 -6.931 -4.049 1.00 0.00 C ATOM 1109 C LYS A 75 -13.425 -5.856 -3.767 1.00 0.00 C ATOM 1110 O LYS A 75 -12.237 -6.040 -4.033 1.00 0.00 O ATOM 1111 CB LYS A 75 -13.904 -8.314 -3.720 1.00 0.00 C ATOM 1112 CG LYS A 75 -14.012 -9.313 -4.860 1.00 0.00 C ATOM 1113 CD LYS A 75 -13.242 -8.847 -6.083 1.00 0.00 C ATOM 1114 CE LYS A 75 -12.227 -9.888 -6.529 1.00 0.00 C ATOM 1115 NZ LYS A 75 -11.562 -9.507 -7.806 1.00 0.00 N ATOM 0 H LYS A 75 -14.328 -6.355 -6.062 1.00 0.00 H new ATOM 0 HA LYS A 75 -15.334 -6.739 -3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -12.856 -8.208 -3.441 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -14.426 -8.713 -2.850 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -13.630 -10.281 -4.535 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -15.060 -9.456 -5.122 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -13.938 -8.643 -6.897 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -12.731 -7.911 -5.858 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -11.473 -10.016 -5.752 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -12.724 -10.850 -6.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -10.878 -10.243 -8.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -12.278 -9.410 -8.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -11.065 -8.602 -7.682 1.00 0.00 H new ATOM 1129 N VAL A 76 -13.882 -4.741 -3.210 1.00 0.00 N ATOM 1130 CA VAL A 76 -13.004 -3.625 -2.861 1.00 0.00 C ATOM 1131 C VAL A 76 -12.455 -3.819 -1.488 1.00 0.00 C ATOM 1132 O VAL A 76 -11.967 -2.879 -0.863 1.00 0.00 O ATOM 1133 CB VAL A 76 -13.790 -2.299 -2.855 1.00 0.00 C ATOM 1134 CG1 VAL A 76 -14.200 -1.929 -4.273 1.00 0.00 C ATOM 1135 CG2 VAL A 76 -15.010 -2.511 -1.969 1.00 0.00 C ATOM 0 H VAL A 76 -14.865 -4.583 -2.988 1.00 0.00 H new ATOM 0 HA VAL A 76 -12.204 -3.589 -3.600 1.00 0.00 H new ATOM 0 HB VAL A 76 -13.182 -1.479 -2.472 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -14.755 -0.991 -4.258 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -13.309 -1.814 -4.891 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -14.830 -2.716 -4.687 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -15.599 -1.594 -1.935 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -15.619 -3.318 -2.376 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -14.687 -2.772 -0.961 1.00 0.00 H new ATOM 1145 N GLU A 77 -12.580 -5.037 -1.011 1.00 0.00 N ATOM 1146 CA GLU A 77 -12.144 -5.354 0.339 1.00 0.00 C ATOM 1147 C GLU A 77 -12.278 -4.076 1.131 1.00 0.00 C ATOM 1148 O GLU A 77 -11.403 -3.698 1.904 1.00 0.00 O ATOM 1149 CB GLU A 77 -10.695 -5.852 0.347 1.00 0.00 C ATOM 1150 CG GLU A 77 -10.027 -5.840 -1.016 1.00 0.00 C ATOM 1151 CD GLU A 77 -9.909 -7.225 -1.621 1.00 0.00 C ATOM 1152 OE1 GLU A 77 -9.614 -8.178 -0.869 1.00 0.00 O ATOM 1153 OE2 GLU A 77 -10.109 -7.357 -2.847 1.00 0.00 O ATOM 0 H GLU A 77 -12.976 -5.821 -1.529 1.00 0.00 H new ATOM 0 HA GLU A 77 -12.746 -6.154 0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -10.113 -5.233 1.030 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -10.674 -6.868 0.741 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -10.597 -5.201 -1.690 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -9.033 -5.402 -0.925 1.00 0.00 H new ATOM 1160 N ASN A 78 -13.381 -3.386 0.834 1.00 0.00 N ATOM 1161 CA ASN A 78 -13.672 -2.082 1.389 1.00 0.00 C ATOM 1162 C ASN A 78 -12.612 -1.726 2.401 1.00 0.00 C ATOM 1163 O ASN A 78 -12.828 -1.744 3.613 1.00 0.00 O ATOM 1164 CB ASN A 78 -15.062 -1.973 1.982 1.00 0.00 C ATOM 1165 CG ASN A 78 -15.354 -0.517 2.231 1.00 0.00 C ATOM 1166 OD1 ASN A 78 -15.465 0.270 1.294 1.00 0.00 O ATOM 1167 ND2 ASN A 78 -15.476 -0.150 3.485 1.00 0.00 N ATOM 0 H ASN A 78 -14.098 -3.728 0.194 1.00 0.00 H new ATOM 0 HA ASN A 78 -13.656 -1.365 0.568 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -15.800 -2.398 1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -15.124 -2.538 2.912 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -15.671 0.824 3.715 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -15.376 -0.839 4.230 1.00 0.00 H new ATOM 1172 N HIS A 79 -11.442 -1.467 1.857 1.00 0.00 N ATOM 1173 CA HIS A 79 -10.260 -1.170 2.629 1.00 0.00 C ATOM 1174 C HIS A 79 -10.500 -0.271 3.812 1.00 0.00 C ATOM 1175 O HIS A 79 -10.912 0.880 3.695 1.00 0.00 O ATOM 1176 CB HIS A 79 -9.190 -0.588 1.729 1.00 0.00 C ATOM 1177 CG HIS A 79 -8.825 -1.548 0.667 1.00 0.00 C ATOM 1178 ND1 HIS A 79 -7.908 -1.312 -0.319 1.00 0.00 N ATOM 1179 CD2 HIS A 79 -9.313 -2.784 0.450 1.00 0.00 C ATOM 1180 CE1 HIS A 79 -7.871 -2.396 -1.106 1.00 0.00 C ATOM 1181 NE2 HIS A 79 -8.706 -3.323 -0.679 1.00 0.00 N ATOM 0 H HIS A 79 -11.286 -1.457 0.849 1.00 0.00 H new ATOM 0 HA HIS A 79 -9.927 -2.119 3.049 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -9.548 0.339 1.281 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -8.308 -0.337 2.319 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -7.353 -0.464 -0.435 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -10.058 -3.278 1.056 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -7.240 -2.497 -1.976 1.00 0.00 H new ATOM 1189 N THR A 80 -10.175 -0.819 4.954 1.00 0.00 N ATOM 1190 CA THR A 80 -10.276 -0.103 6.208 1.00 0.00 C ATOM 1191 C THR A 80 -8.877 0.274 6.657 1.00 0.00 C ATOM 1192 O THR A 80 -8.683 1.183 7.465 1.00 0.00 O ATOM 1193 CB THR A 80 -10.976 -0.960 7.250 1.00 0.00 C ATOM 1194 OG1 THR A 80 -10.047 -1.763 7.955 1.00 0.00 O ATOM 1195 CG2 THR A 80 -12.002 -1.872 6.631 1.00 0.00 C ATOM 0 H THR A 80 -9.832 -1.775 5.045 1.00 0.00 H new ATOM 0 HA THR A 80 -10.870 0.802 6.079 1.00 0.00 H new ATOM 0 HB THR A 80 -11.471 -0.268 7.931 1.00 0.00 H new ATOM 0 HG1 THR A 80 -9.324 -2.034 7.351 1.00 0.00 H new ATOM 0 HG21 THR A 80 -12.478 -2.466 7.411 1.00 0.00 H new ATOM 0 HG22 THR A 80 -12.756 -1.276 6.118 1.00 0.00 H new ATOM 0 HG23 THR A 80 -11.515 -2.535 5.916 1.00 0.00 H new ATOM 1203 N ALA A 81 -7.903 -0.434 6.091 1.00 0.00 N ATOM 1204 CA ALA A 81 -6.501 -0.195 6.380 1.00 0.00 C ATOM 1205 C ALA A 81 -5.651 -0.736 5.239 1.00 0.00 C ATOM 1206 O ALA A 81 -5.967 -1.779 4.673 1.00 0.00 O ATOM 1207 CB ALA A 81 -6.111 -0.840 7.700 1.00 0.00 C ATOM 0 H ALA A 81 -8.068 -1.186 5.422 1.00 0.00 H new ATOM 0 HA ALA A 81 -6.329 0.878 6.471 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -5.056 -0.650 7.900 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -6.714 -0.418 8.504 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -6.282 -1.915 7.644 1.00 0.00 H new ATOM 1213 N CYS A 82 -4.583 -0.027 4.894 1.00 0.00 N ATOM 1214 CA CYS A 82 -3.707 -0.460 3.809 1.00 0.00 C ATOM 1215 C CYS A 82 -2.263 -0.549 4.285 1.00 0.00 C ATOM 1216 O CYS A 82 -1.696 0.428 4.771 1.00 0.00 O ATOM 1217 CB CYS A 82 -3.825 0.484 2.613 1.00 0.00 C ATOM 1218 SG CYS A 82 -5.052 -0.059 1.376 1.00 0.00 S ATOM 0 H CYS A 82 -4.303 0.844 5.345 1.00 0.00 H new ATOM 0 HA CYS A 82 -4.022 -1.454 3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -4.096 1.478 2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -2.851 0.572 2.132 1.00 0.00 H new ATOM 1223 N HIS A 83 -1.679 -1.734 4.152 1.00 0.00 N ATOM 1224 CA HIS A 83 -0.305 -1.961 4.581 1.00 0.00 C ATOM 1225 C HIS A 83 0.555 -2.514 3.446 1.00 0.00 C ATOM 1226 O HIS A 83 0.176 -3.473 2.775 1.00 0.00 O ATOM 1227 CB HIS A 83 -0.275 -2.921 5.772 1.00 0.00 C ATOM 1228 CG HIS A 83 -0.806 -4.288 5.466 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -0.271 -5.437 6.005 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -1.841 -4.688 4.689 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -0.952 -6.484 5.575 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -1.911 -6.057 4.774 1.00 0.00 N ATOM 0 H HIS A 83 -2.136 -2.553 3.750 1.00 0.00 H new ATOM 0 HA HIS A 83 0.111 -0.999 4.880 1.00 0.00 H new ATOM 0 HB2 HIS A 83 0.752 -3.012 6.126 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -0.857 -2.491 6.587 1.00 0.00 H new ATOM 0 HD1 HIS A 83 0.528 -5.474 6.638 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -2.491 -4.049 4.110 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.757 -7.514 5.834 1.00 0.00 H new