USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 313 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 11 THR OG1 : rot 130:sc= -1.69! USER MOD Single : A 13 GLN : amide:sc= -1.74 K(o=-1.7,f=-1) USER MOD Single : A 15 ASN : amide:sc= -16.4! C(o=-16!,f=-19!) USER MOD Single : A 19 SER OG : rot 114:sc= 0.246 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0.052) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 10:sc= 0.117 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.0626 K(o=-0.063,f=-2.4!) USER MOD Single : A 69 THR OG1 : rot 160:sc= -4.13! USER MOD Single : A 71 MET CE :methyl -151:sc= -2.01 (180deg=-4.62!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -13.2! C(o=-13!,f=-17!) USER MOD Single : A 79 HIS : no HE2:sc= -23.4! C(o=-23!,f=-28!) USER MOD Single : A 80 THR OG1 : rot 103:sc= -3.31! USER MOD Single : A 83 HIS : no HD1:sc= -3.66! K(o=-3.7!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -1.364 -1.728 -2.935 1.00 0.00 N ATOM 134 CA THR A 11 -0.377 -2.368 -2.075 1.00 0.00 C ATOM 135 C THR A 11 0.952 -1.657 -2.196 1.00 0.00 C ATOM 136 O THR A 11 1.009 -0.433 -2.231 1.00 0.00 O ATOM 137 CB THR A 11 -0.205 -3.849 -2.427 1.00 0.00 C ATOM 138 OG1 THR A 11 1.032 -4.084 -3.075 1.00 0.00 O ATOM 139 CG2 THR A 11 -1.274 -4.373 -3.336 1.00 0.00 C ATOM 0 HA THR A 11 -0.735 -2.303 -1.048 1.00 0.00 H new ATOM 0 HB THR A 11 -0.260 -4.366 -1.469 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.495 -4.829 -2.637 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.090 -5.427 -3.544 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.246 -4.262 -2.856 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.264 -3.812 -4.270 1.00 0.00 H new ATOM 147 N LEU A 12 2.012 -2.437 -2.278 1.00 0.00 N ATOM 148 CA LEU A 12 3.353 -1.892 -2.415 1.00 0.00 C ATOM 149 C LEU A 12 3.907 -2.208 -3.789 1.00 0.00 C ATOM 150 O LEU A 12 3.874 -3.357 -4.229 1.00 0.00 O ATOM 151 CB LEU A 12 4.279 -2.459 -1.355 1.00 0.00 C ATOM 152 CG LEU A 12 4.644 -1.498 -0.225 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.884 -1.850 1.044 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.137 -1.550 0.008 1.00 0.00 C ATOM 0 H LEU A 12 1.972 -3.456 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 12 3.292 -0.811 -2.286 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.810 -3.342 -0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.198 -2.791 -1.839 1.00 0.00 H new ATOM 0 HG LEU A 12 4.362 -0.484 -0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.158 -1.154 1.837 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.812 -1.783 0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.136 -2.865 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.404 -0.866 0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.427 -2.564 0.282 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.658 -1.257 -0.904 1.00 0.00 H new ATOM 166 N GLN A 13 4.411 -1.192 -4.467 1.00 0.00 N ATOM 167 CA GLN A 13 4.963 -1.389 -5.790 1.00 0.00 C ATOM 168 C GLN A 13 6.464 -1.397 -5.747 1.00 0.00 C ATOM 169 O GLN A 13 7.137 -0.723 -6.526 1.00 0.00 O ATOM 170 CB GLN A 13 4.476 -0.322 -6.723 1.00 0.00 C ATOM 171 CG GLN A 13 2.967 -0.216 -6.736 1.00 0.00 C ATOM 172 CD GLN A 13 2.374 -0.398 -8.118 1.00 0.00 C ATOM 173 OE1 GLN A 13 2.764 0.280 -9.069 1.00 0.00 O ATOM 174 NE2 GLN A 13 1.423 -1.319 -8.235 1.00 0.00 N ATOM 0 H GLN A 13 4.448 -0.232 -4.125 1.00 0.00 H new ATOM 0 HA GLN A 13 4.626 -2.358 -6.158 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.903 0.637 -6.429 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.832 -0.534 -7.731 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.550 -0.967 -6.065 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.673 0.758 -6.346 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.131 -1.857 -7.419 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.985 -1.487 -9.141 1.00 0.00 H new ATOM 183 N GLU A 14 6.956 -2.170 -4.811 1.00 0.00 N ATOM 184 CA GLU A 14 8.386 -2.321 -4.587 1.00 0.00 C ATOM 185 C GLU A 14 9.170 -1.621 -5.669 1.00 0.00 C ATOM 186 O GLU A 14 9.034 -1.914 -6.857 1.00 0.00 O ATOM 187 CB GLU A 14 8.792 -3.782 -4.530 1.00 0.00 C ATOM 188 CG GLU A 14 10.294 -3.988 -4.426 1.00 0.00 C ATOM 189 CD GLU A 14 10.723 -5.380 -4.846 1.00 0.00 C ATOM 190 OE1 GLU A 14 9.837 -6.235 -5.055 1.00 0.00 O ATOM 191 OE2 GLU A 14 11.943 -5.615 -4.964 1.00 0.00 O ATOM 0 H GLU A 14 6.378 -2.719 -4.175 1.00 0.00 H new ATOM 0 HA GLU A 14 8.612 -1.864 -3.623 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.308 -4.253 -3.674 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.424 -4.289 -5.422 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.802 -3.252 -5.049 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.611 -3.809 -3.399 1.00 0.00 H new ATOM 198 N ASN A 15 9.973 -0.686 -5.238 1.00 0.00 N ATOM 199 CA ASN A 15 10.786 0.107 -6.131 1.00 0.00 C ATOM 200 C ASN A 15 11.647 -0.757 -7.033 1.00 0.00 C ATOM 201 O ASN A 15 12.726 -1.201 -6.639 1.00 0.00 O ATOM 202 CB ASN A 15 11.661 1.057 -5.334 1.00 0.00 C ATOM 203 CG ASN A 15 11.538 2.484 -5.812 1.00 0.00 C ATOM 204 OD1 ASN A 15 12.469 3.045 -6.390 1.00 0.00 O ATOM 205 ND2 ASN A 15 10.382 3.079 -5.569 1.00 0.00 N ATOM 0 H ASN A 15 10.085 -0.449 -4.252 1.00 0.00 H new ATOM 0 HA ASN A 15 10.111 0.679 -6.768 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.386 1.004 -4.281 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.701 0.739 -5.409 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.233 4.044 -5.864 1.00 0.00 H new ATOM 0 HD22 ASN A 15 9.639 2.573 -5.086 1.00 0.00 H new ATOM 212 N PRO A 16 11.202 -0.973 -8.278 1.00 0.00 N ATOM 213 CA PRO A 16 11.957 -1.745 -9.255 1.00 0.00 C ATOM 214 C PRO A 16 13.130 -0.920 -9.744 1.00 0.00 C ATOM 215 O PRO A 16 13.862 -1.299 -10.660 1.00 0.00 O ATOM 216 CB PRO A 16 10.954 -2.002 -10.389 1.00 0.00 C ATOM 217 CG PRO A 16 9.642 -1.462 -9.909 1.00 0.00 C ATOM 218 CD PRO A 16 9.964 -0.446 -8.852 1.00 0.00 C ATOM 0 HA PRO A 16 12.364 -2.674 -8.855 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.268 -1.506 -11.307 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.880 -3.067 -10.611 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.086 -1.007 -10.729 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.018 -2.259 -9.504 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.103 0.549 -9.274 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.172 -0.369 -8.108 1.00 0.00 H new ATOM 226 N PHE A 17 13.277 0.229 -9.101 1.00 0.00 N ATOM 227 CA PHE A 17 14.323 1.182 -9.401 1.00 0.00 C ATOM 228 C PHE A 17 15.449 1.073 -8.381 1.00 0.00 C ATOM 229 O PHE A 17 16.614 0.899 -8.735 1.00 0.00 O ATOM 230 CB PHE A 17 13.735 2.590 -9.360 1.00 0.00 C ATOM 231 CG PHE A 17 14.612 3.620 -9.994 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.861 3.276 -10.476 1.00 0.00 C ATOM 233 CD2 PHE A 17 14.185 4.930 -10.111 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.674 4.223 -11.067 1.00 0.00 C ATOM 235 CE2 PHE A 17 14.990 5.884 -10.703 1.00 0.00 C ATOM 236 CZ PHE A 17 16.237 5.530 -11.182 1.00 0.00 C ATOM 0 H PHE A 17 12.660 0.525 -8.345 1.00 0.00 H new ATOM 0 HA PHE A 17 14.727 0.972 -10.391 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.769 2.587 -9.864 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.552 2.869 -8.322 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.205 2.256 -10.389 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.212 5.210 -9.736 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.649 3.944 -11.439 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.646 6.904 -10.791 1.00 0.00 H new ATOM 0 HZ PHE A 17 16.869 6.273 -11.645 1.00 0.00 H new ATOM 246 N PHE A 18 15.080 1.184 -7.111 1.00 0.00 N ATOM 247 CA PHE A 18 16.038 1.108 -6.019 1.00 0.00 C ATOM 248 C PHE A 18 16.262 -0.337 -5.593 1.00 0.00 C ATOM 249 O PHE A 18 17.284 -0.669 -4.992 1.00 0.00 O ATOM 250 CB PHE A 18 15.539 1.935 -4.836 1.00 0.00 C ATOM 251 CG PHE A 18 14.845 3.202 -5.251 1.00 0.00 C ATOM 252 CD1 PHE A 18 15.071 3.745 -6.504 1.00 0.00 C ATOM 253 CD2 PHE A 18 13.974 3.850 -4.391 1.00 0.00 C ATOM 254 CE1 PHE A 18 14.440 4.909 -6.895 1.00 0.00 C ATOM 255 CE2 PHE A 18 13.340 5.017 -4.777 1.00 0.00 C ATOM 256 CZ PHE A 18 13.574 5.548 -6.031 1.00 0.00 C ATOM 0 H PHE A 18 14.116 1.328 -6.812 1.00 0.00 H new ATOM 0 HA PHE A 18 16.990 1.511 -6.364 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.854 1.331 -4.242 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.383 2.184 -4.193 1.00 0.00 H new ATOM 0 HD1 PHE A 18 15.750 3.252 -7.184 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.788 3.440 -3.409 1.00 0.00 H new ATOM 0 HE1 PHE A 18 14.624 5.319 -7.877 1.00 0.00 H new ATOM 0 HE2 PHE A 18 12.662 5.513 -4.098 1.00 0.00 H new ATOM 0 HZ PHE A 18 13.081 6.460 -6.334 1.00 0.00 H new ATOM 266 N SER A 19 15.297 -1.192 -5.911 1.00 0.00 N ATOM 267 CA SER A 19 15.385 -2.603 -5.565 1.00 0.00 C ATOM 268 C SER A 19 16.814 -3.109 -5.720 1.00 0.00 C ATOM 269 O SER A 19 17.310 -3.272 -6.834 1.00 0.00 O ATOM 270 CB SER A 19 14.433 -3.423 -6.438 1.00 0.00 C ATOM 271 OG SER A 19 14.638 -4.813 -6.253 1.00 0.00 O ATOM 0 H SER A 19 14.445 -0.931 -6.408 1.00 0.00 H new ATOM 0 HA SER A 19 15.093 -2.719 -4.521 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.402 -3.169 -6.194 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.585 -3.167 -7.486 1.00 0.00 H new ATOM 0 HG SER A 19 13.842 -5.209 -5.840 1.00 0.00 H new ATOM 277 N GLN A 20 17.469 -3.350 -4.590 1.00 0.00 N ATOM 278 CA GLN A 20 18.847 -3.832 -4.589 1.00 0.00 C ATOM 279 C GLN A 20 18.933 -5.235 -4.000 1.00 0.00 C ATOM 280 O GLN A 20 17.959 -5.753 -3.453 1.00 0.00 O ATOM 281 CB GLN A 20 19.742 -2.880 -3.791 1.00 0.00 C ATOM 282 CG GLN A 20 18.987 -2.019 -2.793 1.00 0.00 C ATOM 283 CD GLN A 20 19.743 -0.758 -2.425 1.00 0.00 C ATOM 284 OE1 GLN A 20 19.680 0.247 -3.132 1.00 0.00 O ATOM 285 NE2 GLN A 20 20.466 -0.805 -1.312 1.00 0.00 N ATOM 0 H GLN A 20 17.068 -3.220 -3.661 1.00 0.00 H new ATOM 0 HA GLN A 20 19.192 -3.868 -5.622 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.493 -3.463 -3.258 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.276 -2.231 -4.485 1.00 0.00 H new ATOM 0 HG2 GLN A 20 18.018 -1.748 -3.212 1.00 0.00 H new ATOM 0 HG3 GLN A 20 18.794 -2.599 -1.891 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.490 -1.659 -0.755 1.00 0.00 H new ATOM 0 HE22 GLN A 20 20.997 0.013 -1.014 1.00 0.00 H new ATOM 294 N PRO A 21 20.111 -5.868 -4.103 1.00 0.00 N ATOM 295 CA PRO A 21 20.337 -7.217 -3.578 1.00 0.00 C ATOM 296 C PRO A 21 20.239 -7.251 -2.059 1.00 0.00 C ATOM 297 O PRO A 21 21.243 -7.413 -1.365 1.00 0.00 O ATOM 298 CB PRO A 21 21.764 -7.556 -4.032 1.00 0.00 C ATOM 299 CG PRO A 21 22.083 -6.560 -5.096 1.00 0.00 C ATOM 300 CD PRO A 21 21.317 -5.322 -4.736 1.00 0.00 C ATOM 0 HA PRO A 21 19.592 -7.927 -3.938 1.00 0.00 H new ATOM 0 HB2 PRO A 21 22.468 -7.486 -3.203 1.00 0.00 H new ATOM 0 HB3 PRO A 21 21.824 -8.575 -4.415 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.154 -6.360 -5.137 1.00 0.00 H new ATOM 0 HG3 PRO A 21 21.790 -6.930 -6.079 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.878 -4.681 -4.056 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.078 -4.723 -5.615 1.00 0.00 H new ATOM 308 N GLY A 22 19.025 -7.083 -1.550 1.00 0.00 N ATOM 309 CA GLY A 22 18.812 -7.086 -0.116 1.00 0.00 C ATOM 310 C GLY A 22 17.900 -5.966 0.328 1.00 0.00 C ATOM 311 O GLY A 22 17.531 -5.884 1.499 1.00 0.00 O ATOM 0 H GLY A 22 18.182 -6.944 -2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.383 -8.042 0.184 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.772 -6.994 0.392 1.00 0.00 H new ATOM 315 N ALA A 23 17.537 -5.098 -0.609 1.00 0.00 N ATOM 316 CA ALA A 23 16.665 -3.977 -0.301 1.00 0.00 C ATOM 317 C ALA A 23 15.848 -3.562 -1.505 1.00 0.00 C ATOM 318 O ALA A 23 16.335 -2.919 -2.434 1.00 0.00 O ATOM 319 CB ALA A 23 17.481 -2.815 0.233 1.00 0.00 C ATOM 0 H ALA A 23 17.833 -5.150 -1.584 1.00 0.00 H new ATOM 0 HA ALA A 23 15.962 -4.293 0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.819 -1.980 0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 23 18.002 -3.123 1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.209 -2.507 -0.517 1.00 0.00 H new ATOM 325 N PRO A 24 14.585 -3.965 -1.487 1.00 0.00 N ATOM 326 CA PRO A 24 13.626 -3.713 -2.534 1.00 0.00 C ATOM 327 C PRO A 24 12.649 -2.603 -2.193 1.00 0.00 C ATOM 328 O PRO A 24 11.516 -2.860 -1.788 1.00 0.00 O ATOM 329 CB PRO A 24 12.919 -5.062 -2.584 1.00 0.00 C ATOM 330 CG PRO A 24 12.961 -5.582 -1.173 1.00 0.00 C ATOM 331 CD PRO A 24 13.975 -4.760 -0.426 1.00 0.00 C ATOM 0 HA PRO A 24 14.077 -3.379 -3.468 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.892 -4.956 -2.934 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.421 -5.744 -3.270 1.00 0.00 H new ATOM 0 HG2 PRO A 24 11.980 -5.502 -0.704 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.236 -6.637 -1.160 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.508 -4.133 0.333 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.708 -5.386 0.084 1.00 0.00 H new ATOM 339 N ILE A 25 13.102 -1.370 -2.359 1.00 0.00 N ATOM 340 CA ILE A 25 12.295 -0.210 -2.084 1.00 0.00 C ATOM 341 C ILE A 25 10.857 -0.373 -2.552 1.00 0.00 C ATOM 342 O ILE A 25 10.460 -1.448 -2.995 1.00 0.00 O ATOM 343 CB ILE A 25 12.944 1.015 -2.711 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.255 1.246 -2.006 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.045 2.216 -2.530 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.080 1.149 -0.515 1.00 0.00 C ATOM 0 H ILE A 25 14.043 -1.154 -2.689 1.00 0.00 H new ATOM 0 HA ILE A 25 12.246 -0.082 -1.003 1.00 0.00 H new ATOM 0 HB ILE A 25 13.105 0.862 -3.778 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.988 0.511 -2.340 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.647 2.229 -2.268 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.513 3.092 -2.980 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.086 2.029 -3.013 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.887 2.395 -1.467 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.038 1.319 -0.024 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.364 1.901 -0.183 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.711 0.157 -0.256 1.00 0.00 H new ATOM 358 N LEU A 26 10.053 0.675 -2.375 1.00 0.00 N ATOM 359 CA LEU A 26 8.642 0.602 -2.696 1.00 0.00 C ATOM 360 C LEU A 26 8.030 1.914 -3.079 1.00 0.00 C ATOM 361 O LEU A 26 8.699 2.875 -3.448 1.00 0.00 O ATOM 362 CB LEU A 26 7.951 0.110 -1.458 1.00 0.00 C ATOM 363 CG LEU A 26 8.910 -0.525 -0.483 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.490 -0.277 0.948 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.061 -2.007 -0.765 1.00 0.00 C ATOM 0 H LEU A 26 10.360 1.578 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 26 8.528 -0.052 -3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.442 0.943 -0.973 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.185 -0.614 -1.735 1.00 0.00 H new ATOM 0 HG LEU A 26 9.884 -0.056 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.204 -0.749 1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.464 0.796 1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.499 -0.699 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.757 -2.444 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.091 -2.496 -0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.443 -2.148 -1.776 1.00 0.00 H new ATOM 377 N GLN A 27 6.722 1.905 -2.971 1.00 0.00 N ATOM 378 CA GLN A 27 5.908 3.063 -3.282 1.00 0.00 C ATOM 379 C GLN A 27 4.464 2.641 -3.546 1.00 0.00 C ATOM 380 O GLN A 27 3.945 2.820 -4.647 1.00 0.00 O ATOM 381 CB GLN A 27 6.494 3.797 -4.493 1.00 0.00 C ATOM 382 CG GLN A 27 5.569 4.851 -5.079 1.00 0.00 C ATOM 383 CD GLN A 27 6.320 6.036 -5.658 1.00 0.00 C ATOM 384 OE1 GLN A 27 6.567 6.100 -6.862 1.00 0.00 O ATOM 385 NE2 GLN A 27 6.687 6.981 -4.801 1.00 0.00 N ATOM 0 H GLN A 27 6.188 1.092 -2.664 1.00 0.00 H new ATOM 0 HA GLN A 27 5.910 3.742 -2.430 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.431 4.272 -4.200 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.735 3.068 -5.267 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.957 4.398 -5.859 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.888 5.202 -4.304 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.461 6.887 -3.811 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.195 7.801 -5.133 1.00 0.00 H new ATOM 394 N CYS A 28 3.830 2.065 -2.520 1.00 0.00 N ATOM 395 CA CYS A 28 2.448 1.595 -2.623 1.00 0.00 C ATOM 396 C CYS A 28 1.699 2.321 -3.731 1.00 0.00 C ATOM 397 O CYS A 28 1.537 3.540 -3.686 1.00 0.00 O ATOM 398 CB CYS A 28 1.693 1.782 -1.298 1.00 0.00 C ATOM 399 SG CYS A 28 2.396 0.864 0.110 1.00 0.00 S ATOM 0 H CYS A 28 4.255 1.913 -1.605 1.00 0.00 H new ATOM 0 HA CYS A 28 2.493 0.532 -2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.676 2.844 -1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.658 1.471 -1.438 1.00 0.00 H new ATOM 404 N MET A 29 1.239 1.569 -4.723 1.00 0.00 N ATOM 405 CA MET A 29 0.502 2.164 -5.834 1.00 0.00 C ATOM 406 C MET A 29 -0.511 1.185 -6.417 1.00 0.00 C ATOM 407 O MET A 29 -0.182 0.039 -6.722 1.00 0.00 O ATOM 408 CB MET A 29 1.468 2.636 -6.923 1.00 0.00 C ATOM 409 CG MET A 29 1.351 4.117 -7.234 1.00 0.00 C ATOM 410 SD MET A 29 -0.099 4.507 -8.230 1.00 0.00 S ATOM 411 CE MET A 29 0.629 5.569 -9.473 1.00 0.00 C ATOM 0 H MET A 29 1.360 0.558 -4.783 1.00 0.00 H new ATOM 0 HA MET A 29 -0.045 3.024 -5.448 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.489 2.418 -6.611 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.284 2.066 -7.833 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.307 4.678 -6.300 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.247 4.445 -7.761 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.143 5.896 -10.169 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.076 6.439 -8.992 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.398 5.019 -10.016 1.00 0.00 H new ATOM 894 N VAL A 61 -1.272 6.282 0.859 1.00 0.00 N ATOM 895 CA VAL A 61 -0.066 6.988 1.276 1.00 0.00 C ATOM 896 C VAL A 61 0.734 6.170 2.280 1.00 0.00 C ATOM 897 O VAL A 61 1.138 6.669 3.330 1.00 0.00 O ATOM 898 CB VAL A 61 -0.388 8.365 1.886 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.227 9.472 1.044 1.00 0.00 C ATOM 900 CG2 VAL A 61 -1.892 8.558 2.017 1.00 0.00 C ATOM 0 HA VAL A 61 0.531 7.137 0.376 1.00 0.00 H new ATOM 0 HB VAL A 61 0.045 8.411 2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.009 10.440 1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 61 1.309 9.343 1.008 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.178 9.428 0.033 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.097 9.537 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -2.354 8.493 1.032 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.303 7.782 2.663 1.00 0.00 H new ATOM 910 N ALA A 62 0.969 4.912 1.933 1.00 0.00 N ATOM 911 CA ALA A 62 1.735 3.999 2.774 1.00 0.00 C ATOM 912 C ALA A 62 1.340 4.089 4.246 1.00 0.00 C ATOM 913 O ALA A 62 1.598 5.090 4.913 1.00 0.00 O ATOM 914 CB ALA A 62 3.220 4.272 2.621 1.00 0.00 C ATOM 0 H ALA A 62 0.636 4.495 1.064 1.00 0.00 H new ATOM 0 HA ALA A 62 1.507 2.987 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.783 3.585 3.253 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.511 4.129 1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.434 5.298 2.920 1.00 0.00 H new ATOM 920 N LYS A 63 0.743 3.013 4.751 1.00 0.00 N ATOM 921 CA LYS A 63 0.347 2.935 6.148 1.00 0.00 C ATOM 922 C LYS A 63 1.562 3.184 7.028 1.00 0.00 C ATOM 923 O LYS A 63 1.478 3.822 8.079 1.00 0.00 O ATOM 924 CB LYS A 63 -0.230 1.550 6.444 1.00 0.00 C ATOM 925 CG LYS A 63 -0.775 1.401 7.855 1.00 0.00 C ATOM 926 CD LYS A 63 -1.122 -0.047 8.166 1.00 0.00 C ATOM 927 CE LYS A 63 -2.322 -0.517 7.360 1.00 0.00 C ATOM 928 NZ LYS A 63 -2.244 -1.971 7.043 1.00 0.00 N ATOM 0 H LYS A 63 0.523 2.179 4.206 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.413 3.689 6.354 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -1.028 1.340 5.732 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.546 0.802 6.283 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.037 1.762 8.572 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.663 2.023 7.971 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.264 -0.683 7.948 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.334 -0.151 9.230 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -3.236 -0.316 7.919 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.383 0.054 6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.081 -2.252 6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.385 -2.160 6.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.212 -2.518 7.927 1.00 0.00 H new ATOM 942 N SER A 64 2.697 2.680 6.563 1.00 0.00 N ATOM 943 CA SER A 64 3.964 2.831 7.258 1.00 0.00 C ATOM 944 C SER A 64 5.077 2.920 6.225 1.00 0.00 C ATOM 945 O SER A 64 5.082 2.167 5.252 1.00 0.00 O ATOM 946 CB SER A 64 4.202 1.657 8.209 1.00 0.00 C ATOM 947 OG SER A 64 3.410 1.779 9.376 1.00 0.00 O ATOM 0 H SER A 64 2.763 2.154 5.691 1.00 0.00 H new ATOM 0 HA SER A 64 3.947 3.741 7.858 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.967 0.721 7.702 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.256 1.615 8.484 1.00 0.00 H new ATOM 0 HG SER A 64 2.762 2.505 9.257 1.00 0.00 H new ATOM 953 N TYR A 65 5.994 3.856 6.407 1.00 0.00 N ATOM 954 CA TYR A 65 7.070 4.032 5.444 1.00 0.00 C ATOM 955 C TYR A 65 8.440 3.825 6.043 1.00 0.00 C ATOM 956 O TYR A 65 8.660 4.049 7.234 1.00 0.00 O ATOM 957 CB TYR A 65 7.038 5.435 4.847 1.00 0.00 C ATOM 958 CG TYR A 65 6.779 6.530 5.859 1.00 0.00 C ATOM 959 CD1 TYR A 65 5.594 6.573 6.582 1.00 0.00 C ATOM 960 CD2 TYR A 65 7.725 7.522 6.091 1.00 0.00 C ATOM 961 CE1 TYR A 65 5.359 7.573 7.509 1.00 0.00 C ATOM 962 CE2 TYR A 65 7.499 8.524 7.016 1.00 0.00 C ATOM 963 CZ TYR A 65 6.314 8.545 7.722 1.00 0.00 C ATOM 964 OH TYR A 65 6.085 9.539 8.647 1.00 0.00 O ATOM 0 H TYR A 65 6.017 4.497 7.200 1.00 0.00 H new ATOM 0 HA TYR A 65 6.902 3.274 4.679 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.989 5.630 4.352 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.265 5.474 4.079 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.844 5.814 6.418 1.00 0.00 H new ATOM 0 HD2 TYR A 65 8.653 7.510 5.539 1.00 0.00 H new ATOM 0 HE1 TYR A 65 4.432 7.592 8.063 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.246 9.286 7.185 1.00 0.00 H new ATOM 0 HH TYR A 65 6.856 10.143 8.676 1.00 0.00 H new ATOM 974 N ASN A 66 9.374 3.468 5.178 1.00 0.00 N ATOM 975 CA ASN A 66 10.764 3.310 5.596 1.00 0.00 C ATOM 976 C ASN A 66 11.627 4.109 4.651 1.00 0.00 C ATOM 977 O ASN A 66 12.800 3.811 4.421 1.00 0.00 O ATOM 978 CB ASN A 66 11.196 1.847 5.620 1.00 0.00 C ATOM 979 CG ASN A 66 11.757 1.425 6.963 1.00 0.00 C ATOM 980 OD1 ASN A 66 11.012 1.147 7.903 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.081 1.373 7.055 1.00 0.00 N ATOM 0 H ASN A 66 9.202 3.283 4.190 1.00 0.00 H new ATOM 0 HA ASN A 66 10.874 3.676 6.617 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.342 1.216 5.373 1.00 0.00 H new ATOM 0 HB3 ASN A 66 11.948 1.682 4.849 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.521 1.094 7.932 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.658 1.613 6.249 1.00 0.00 H new ATOM 988 N ARG A 67 10.983 5.122 4.113 1.00 0.00 N ATOM 989 CA ARG A 67 11.576 6.051 3.157 1.00 0.00 C ATOM 990 C ARG A 67 13.055 5.779 2.951 1.00 0.00 C ATOM 991 O ARG A 67 13.834 5.699 3.902 1.00 0.00 O ATOM 992 CB ARG A 67 11.363 7.474 3.637 1.00 0.00 C ATOM 993 CG ARG A 67 11.645 7.618 5.105 1.00 0.00 C ATOM 994 CD ARG A 67 12.599 8.766 5.387 1.00 0.00 C ATOM 995 NE ARG A 67 13.989 8.384 5.160 1.00 0.00 N ATOM 996 CZ ARG A 67 14.701 7.648 6.009 1.00 0.00 C ATOM 997 NH1 ARG A 67 14.161 7.234 7.148 1.00 0.00 N ATOM 998 NH2 ARG A 67 15.954 7.328 5.720 1.00 0.00 N ATOM 0 H ARG A 67 10.009 5.333 4.329 1.00 0.00 H new ATOM 0 HA ARG A 67 11.084 5.910 2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 67 12.010 8.147 3.075 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.336 7.776 3.433 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.710 7.783 5.640 1.00 0.00 H new ATOM 0 HG3 ARG A 67 12.071 6.690 5.486 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.346 9.613 4.750 1.00 0.00 H new ATOM 0 HD3 ARG A 67 12.476 9.095 6.419 1.00 0.00 H new ATOM 0 HE ARG A 67 14.440 8.699 4.301 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.197 7.480 7.375 1.00 0.00 H new ATOM 0 HH12 ARG A 67 14.709 6.670 7.797 1.00 0.00 H new ATOM 0 HH21 ARG A 67 16.373 7.646 4.846 1.00 0.00 H new ATOM 0 HH22 ARG A 67 16.499 6.764 6.371 1.00 0.00 H new ATOM 1012 N VAL A 68 13.421 5.638 1.696 1.00 0.00 N ATOM 1013 CA VAL A 68 14.799 5.371 1.317 1.00 0.00 C ATOM 1014 C VAL A 68 15.271 6.359 0.267 1.00 0.00 C ATOM 1015 O VAL A 68 15.927 5.986 -0.699 1.00 0.00 O ATOM 1016 CB VAL A 68 14.960 3.935 0.769 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.166 2.941 1.607 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.533 3.862 -0.696 1.00 0.00 C ATOM 0 H VAL A 68 12.777 5.704 0.908 1.00 0.00 H new ATOM 0 HA VAL A 68 15.407 5.479 2.215 1.00 0.00 H new ATOM 0 HB VAL A 68 16.015 3.668 0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.296 1.938 1.201 1.00 0.00 H new ATOM 0 HG12 VAL A 68 14.524 2.965 2.636 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.109 3.208 1.584 1.00 0.00 H new ATOM 0 HG21 VAL A 68 14.655 2.842 -1.060 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.487 4.157 -0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.152 4.535 -1.289 1.00 0.00 H new ATOM 1028 N THR A 69 14.916 7.616 0.466 1.00 0.00 N ATOM 1029 CA THR A 69 15.277 8.676 -0.467 1.00 0.00 C ATOM 1030 C THR A 69 16.435 8.264 -1.361 1.00 0.00 C ATOM 1031 O THR A 69 17.540 7.997 -0.888 1.00 0.00 O ATOM 1032 CB THR A 69 15.638 9.965 0.257 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.573 10.393 1.090 1.00 0.00 O ATOM 1034 CG2 THR A 69 15.957 11.083 -0.710 1.00 0.00 C ATOM 0 H THR A 69 14.374 7.932 1.270 1.00 0.00 H new ATOM 0 HA THR A 69 14.397 8.853 -1.085 1.00 0.00 H new ATOM 0 HB THR A 69 16.521 9.744 0.857 1.00 0.00 H new ATOM 0 HG1 THR A 69 14.917 11.009 1.770 1.00 0.00 H new ATOM 0 HG21 THR A 69 16.209 11.985 -0.153 1.00 0.00 H new ATOM 0 HG22 THR A 69 16.802 10.794 -1.335 1.00 0.00 H new ATOM 0 HG23 THR A 69 15.090 11.277 -1.341 1.00 0.00 H new ATOM 1042 N VAL A 70 16.173 8.223 -2.658 1.00 0.00 N ATOM 1043 CA VAL A 70 17.191 7.850 -3.630 1.00 0.00 C ATOM 1044 C VAL A 70 17.278 8.851 -4.763 1.00 0.00 C ATOM 1045 O VAL A 70 16.728 9.948 -4.693 1.00 0.00 O ATOM 1046 CB VAL A 70 16.930 6.464 -4.240 1.00 0.00 C ATOM 1047 CG1 VAL A 70 18.225 5.674 -4.351 1.00 0.00 C ATOM 1048 CG2 VAL A 70 15.906 5.700 -3.422 1.00 0.00 C ATOM 0 H VAL A 70 15.263 8.444 -3.063 1.00 0.00 H new ATOM 0 HA VAL A 70 18.130 7.832 -3.077 1.00 0.00 H new ATOM 0 HB VAL A 70 16.528 6.605 -5.243 1.00 0.00 H new ATOM 0 HG11 VAL A 70 18.018 4.696 -4.785 1.00 0.00 H new ATOM 0 HG12 VAL A 70 18.926 6.213 -4.988 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.659 5.546 -3.360 1.00 0.00 H new ATOM 0 HG21 VAL A 70 15.737 4.722 -3.872 1.00 0.00 H new ATOM 0 HG22 VAL A 70 16.275 5.572 -2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 70 14.969 6.256 -3.401 1.00 0.00 H new ATOM 1058 N MET A 71 17.988 8.450 -5.804 1.00 0.00 N ATOM 1059 CA MET A 71 18.178 9.288 -6.972 1.00 0.00 C ATOM 1060 C MET A 71 18.328 10.745 -6.559 1.00 0.00 C ATOM 1061 O MET A 71 19.003 11.054 -5.577 1.00 0.00 O ATOM 1062 CB MET A 71 17.005 9.139 -7.942 1.00 0.00 C ATOM 1063 CG MET A 71 16.229 7.852 -7.763 1.00 0.00 C ATOM 1064 SD MET A 71 17.285 6.389 -7.748 1.00 0.00 S ATOM 1065 CE MET A 71 18.478 6.811 -9.016 1.00 0.00 C ATOM 0 H MET A 71 18.446 7.540 -5.862 1.00 0.00 H new ATOM 0 HA MET A 71 19.089 8.967 -7.477 1.00 0.00 H new ATOM 0 HB2 MET A 71 16.327 9.983 -7.812 1.00 0.00 H new ATOM 0 HB3 MET A 71 17.381 9.187 -8.964 1.00 0.00 H new ATOM 0 HG2 MET A 71 15.669 7.899 -6.829 1.00 0.00 H new ATOM 0 HG3 MET A 71 15.500 7.759 -8.568 1.00 0.00 H new ATOM 0 HE1 MET A 71 18.848 5.899 -9.485 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.002 7.439 -9.769 1.00 0.00 H new ATOM 0 HE3 MET A 71 19.311 7.352 -8.566 1.00 0.00 H new ATOM 1075 N GLY A 72 17.689 11.640 -7.304 1.00 0.00 N ATOM 1076 CA GLY A 72 17.759 13.048 -6.986 1.00 0.00 C ATOM 1077 C GLY A 72 16.808 13.434 -5.869 1.00 0.00 C ATOM 1078 O GLY A 72 16.307 14.558 -5.832 1.00 0.00 O ATOM 0 H GLY A 72 17.124 11.412 -8.122 1.00 0.00 H new ATOM 0 HA2 GLY A 72 18.779 13.302 -6.696 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.526 13.631 -7.877 1.00 0.00 H new ATOM 1082 N GLY A 73 16.554 12.498 -4.959 1.00 0.00 N ATOM 1083 CA GLY A 73 15.655 12.763 -3.853 1.00 0.00 C ATOM 1084 C GLY A 73 14.332 12.041 -4.001 1.00 0.00 C ATOM 1085 O GLY A 73 13.268 12.635 -3.823 1.00 0.00 O ATOM 0 H GLY A 73 16.956 11.560 -4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 73 16.130 12.458 -2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 73 15.475 13.836 -3.783 1.00 0.00 H new ATOM 1089 N PHE A 74 14.393 10.753 -4.331 1.00 0.00 N ATOM 1090 CA PHE A 74 13.187 9.953 -4.502 1.00 0.00 C ATOM 1091 C PHE A 74 12.782 9.295 -3.192 1.00 0.00 C ATOM 1092 O PHE A 74 13.489 8.432 -2.675 1.00 0.00 O ATOM 1093 CB PHE A 74 13.396 8.888 -5.576 1.00 0.00 C ATOM 1094 CG PHE A 74 13.407 9.438 -6.973 1.00 0.00 C ATOM 1095 CD1 PHE A 74 13.413 10.806 -7.191 1.00 0.00 C ATOM 1096 CD2 PHE A 74 13.409 8.587 -8.065 1.00 0.00 C ATOM 1097 CE1 PHE A 74 13.421 11.316 -8.476 1.00 0.00 C ATOM 1098 CE2 PHE A 74 13.417 9.090 -9.352 1.00 0.00 C ATOM 1099 CZ PHE A 74 13.423 10.456 -9.557 1.00 0.00 C ATOM 0 H PHE A 74 15.263 10.244 -4.485 1.00 0.00 H new ATOM 0 HA PHE A 74 12.385 10.620 -4.818 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.339 8.375 -5.389 1.00 0.00 H new ATOM 0 HB3 PHE A 74 12.606 8.142 -5.494 1.00 0.00 H new ATOM 0 HD1 PHE A 74 13.411 11.481 -6.348 1.00 0.00 H new ATOM 0 HD2 PHE A 74 13.404 7.518 -7.909 1.00 0.00 H new ATOM 0 HE1 PHE A 74 13.426 12.384 -8.634 1.00 0.00 H new ATOM 0 HE2 PHE A 74 13.419 8.416 -10.196 1.00 0.00 H new ATOM 0 HZ PHE A 74 13.429 10.851 -10.562 1.00 0.00 H new ATOM 1109 N LYS A 75 11.642 9.716 -2.660 1.00 0.00 N ATOM 1110 CA LYS A 75 11.144 9.182 -1.400 1.00 0.00 C ATOM 1111 C LYS A 75 10.071 8.116 -1.611 1.00 0.00 C ATOM 1112 O LYS A 75 8.934 8.421 -1.971 1.00 0.00 O ATOM 1113 CB LYS A 75 10.589 10.314 -0.534 1.00 0.00 C ATOM 1114 CG LYS A 75 11.625 11.366 -0.178 1.00 0.00 C ATOM 1115 CD LYS A 75 12.122 11.196 1.248 1.00 0.00 C ATOM 1116 CE LYS A 75 11.012 11.447 2.258 1.00 0.00 C ATOM 1117 NZ LYS A 75 11.251 12.687 3.046 1.00 0.00 N ATOM 0 H LYS A 75 11.044 10.427 -3.082 1.00 0.00 H new ATOM 0 HA LYS A 75 11.984 8.707 -0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 75 9.763 10.792 -1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.180 9.892 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 75 12.466 11.299 -0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.193 12.359 -0.298 1.00 0.00 H new ATOM 0 HD2 LYS A 75 12.515 10.188 1.380 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.946 11.885 1.432 1.00 0.00 H new ATOM 0 HE2 LYS A 75 10.058 11.526 1.737 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.937 10.596 2.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 10.473 12.823 3.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 12.149 12.602 3.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 11.298 13.503 2.403 1.00 0.00 H new ATOM 1131 N VAL A 76 10.444 6.868 -1.355 1.00 0.00 N ATOM 1132 CA VAL A 76 9.526 5.736 -1.480 1.00 0.00 C ATOM 1133 C VAL A 76 8.967 5.403 -0.144 1.00 0.00 C ATOM 1134 O VAL A 76 8.440 4.311 0.072 1.00 0.00 O ATOM 1135 CB VAL A 76 10.261 4.484 -1.987 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.616 4.658 -3.456 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.511 4.320 -1.129 1.00 0.00 C ATOM 0 H VAL A 76 11.385 6.610 -1.057 1.00 0.00 H new ATOM 0 HA VAL A 76 8.743 6.020 -2.183 1.00 0.00 H new ATOM 0 HB VAL A 76 9.637 3.594 -1.907 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.137 3.769 -3.812 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.704 4.801 -4.036 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.262 5.528 -3.574 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.064 3.440 -1.456 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.141 5.203 -1.232 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.222 4.200 -0.085 1.00 0.00 H new ATOM 1147 N GLU A 77 9.129 6.340 0.757 1.00 0.00 N ATOM 1148 CA GLU A 77 8.690 6.144 2.124 1.00 0.00 C ATOM 1149 C GLU A 77 8.679 4.652 2.368 1.00 0.00 C ATOM 1150 O GLU A 77 7.731 4.103 2.921 1.00 0.00 O ATOM 1151 CB GLU A 77 7.299 6.747 2.344 1.00 0.00 C ATOM 1152 CG GLU A 77 6.754 7.490 1.134 1.00 0.00 C ATOM 1153 CD GLU A 77 7.357 8.872 0.976 1.00 0.00 C ATOM 1154 OE1 GLU A 77 8.436 8.980 0.359 1.00 0.00 O ATOM 1155 OE2 GLU A 77 6.749 9.846 1.469 1.00 0.00 O ATOM 0 H GLU A 77 9.560 7.246 0.573 1.00 0.00 H new ATOM 0 HA GLU A 77 9.360 6.645 2.823 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.606 5.950 2.612 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.340 7.432 3.191 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.952 6.907 0.235 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.671 7.579 1.224 1.00 0.00 H new ATOM 1162 N ASN A 78 9.736 3.999 1.861 1.00 0.00 N ATOM 1163 CA ASN A 78 9.849 2.554 1.919 1.00 0.00 C ATOM 1164 C ASN A 78 8.531 2.027 2.401 1.00 0.00 C ATOM 1165 O ASN A 78 8.415 1.530 3.517 1.00 0.00 O ATOM 1166 CB ASN A 78 10.932 2.080 2.858 1.00 0.00 C ATOM 1167 CG ASN A 78 10.870 0.580 3.002 1.00 0.00 C ATOM 1168 OD1 ASN A 78 9.962 0.039 3.624 1.00 0.00 O ATOM 1169 ND2 ASN A 78 11.838 -0.088 2.428 1.00 0.00 N ATOM 0 H ASN A 78 10.523 4.462 1.406 1.00 0.00 H new ATOM 0 HA ASN A 78 10.113 2.191 0.926 1.00 0.00 H new ATOM 0 HB2 ASN A 78 11.910 2.377 2.478 1.00 0.00 H new ATOM 0 HB3 ASN A 78 10.812 2.552 3.833 1.00 0.00 H new ATOM 0 HD21 ASN A 78 11.860 -1.106 2.487 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.571 0.409 1.922 1.00 0.00 H new ATOM 1174 N HIS A 79 7.523 2.219 1.592 1.00 0.00 N ATOM 1175 CA HIS A 79 6.194 1.837 1.987 1.00 0.00 C ATOM 1176 C HIS A 79 6.174 0.498 2.678 1.00 0.00 C ATOM 1177 O HIS A 79 6.022 -0.552 2.070 1.00 0.00 O ATOM 1178 CB HIS A 79 5.226 1.910 0.817 1.00 0.00 C ATOM 1179 CG HIS A 79 5.072 3.318 0.369 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.097 3.787 -0.479 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.823 4.381 0.709 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.288 5.106 -0.628 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.328 5.518 0.075 1.00 0.00 N ATOM 0 H HIS A 79 7.595 2.634 0.663 1.00 0.00 H new ATOM 0 HA HIS A 79 5.849 2.561 2.725 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.591 1.296 -0.006 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.257 1.506 1.111 1.00 0.00 H new ATOM 0 HD1 HIS A 79 3.361 3.232 -0.916 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.676 4.357 1.370 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.673 5.747 -1.242 1.00 0.00 H new ATOM 1191 N THR A 80 6.331 0.573 3.979 1.00 0.00 N ATOM 1192 CA THR A 80 6.347 -0.606 4.823 1.00 0.00 C ATOM 1193 C THR A 80 4.925 -1.086 5.093 1.00 0.00 C ATOM 1194 O THR A 80 4.711 -2.099 5.760 1.00 0.00 O ATOM 1195 CB THR A 80 7.092 -0.278 6.112 1.00 0.00 C ATOM 1196 OG1 THR A 80 6.245 0.393 7.027 1.00 0.00 O ATOM 1197 CG2 THR A 80 8.304 0.601 5.861 1.00 0.00 C ATOM 0 H THR A 80 6.451 1.451 4.485 1.00 0.00 H new ATOM 0 HA THR A 80 6.867 -1.421 4.320 1.00 0.00 H new ATOM 0 HB THR A 80 7.420 -1.231 6.527 1.00 0.00 H new ATOM 0 HG1 THR A 80 5.952 -0.233 7.721 1.00 0.00 H new ATOM 0 HG21 THR A 80 8.804 0.810 6.807 1.00 0.00 H new ATOM 0 HG22 THR A 80 8.994 0.087 5.191 1.00 0.00 H new ATOM 0 HG23 THR A 80 7.985 1.538 5.405 1.00 0.00 H new ATOM 1205 N ALA A 81 3.957 -0.350 4.551 1.00 0.00 N ATOM 1206 CA ALA A 81 2.553 -0.676 4.696 1.00 0.00 C ATOM 1207 C ALA A 81 1.729 0.326 3.898 1.00 0.00 C ATOM 1208 O ALA A 81 2.121 1.483 3.767 1.00 0.00 O ATOM 1209 CB ALA A 81 2.158 -0.669 6.162 1.00 0.00 C ATOM 0 H ALA A 81 4.132 0.490 3.999 1.00 0.00 H new ATOM 0 HA ALA A 81 2.363 -1.678 4.311 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.100 -0.916 6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 81 2.752 -1.407 6.702 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.338 0.320 6.583 1.00 0.00 H new ATOM 1215 N CYS A 82 0.604 -0.112 3.346 1.00 0.00 N ATOM 1216 CA CYS A 82 -0.236 0.780 2.552 1.00 0.00 C ATOM 1217 C CYS A 82 -1.601 0.977 3.204 1.00 0.00 C ATOM 1218 O CYS A 82 -1.987 0.227 4.100 1.00 0.00 O ATOM 1219 CB CYS A 82 -0.406 0.238 1.132 1.00 0.00 C ATOM 1220 SG CYS A 82 1.061 -0.623 0.481 1.00 0.00 S ATOM 0 H CYS A 82 0.254 -1.066 3.431 1.00 0.00 H new ATOM 0 HA CYS A 82 0.263 1.748 2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -1.253 -0.448 1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.653 1.065 0.467 1.00 0.00 H new ATOM 1225 N HIS A 83 -2.326 1.994 2.748 1.00 0.00 N ATOM 1226 CA HIS A 83 -3.647 2.293 3.287 1.00 0.00 C ATOM 1227 C HIS A 83 -4.246 3.520 2.611 1.00 0.00 C ATOM 1228 O HIS A 83 -3.661 4.603 2.633 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.563 2.515 4.799 1.00 0.00 C ATOM 1230 CG HIS A 83 -3.284 3.935 5.183 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -4.237 4.769 5.730 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -2.148 4.669 5.101 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -3.700 5.954 5.967 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -2.434 5.918 5.595 1.00 0.00 N ATOM 0 H HIS A 83 -2.020 2.624 2.007 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.297 1.441 3.087 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.502 2.202 5.256 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.780 1.876 5.208 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.195 4.334 4.718 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -4.210 6.806 6.392 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.774 6.693 5.663 1.00 0.00 H new