USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 378 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 Set 1.1: A 35 CYS SG : rot 167:sc= -1.06 USER MOD Set 1.2: A 37 CYS SG : rot 77:sc= 0.328 USER MOD Set 1.3: A 42 HIS : no HD1:sc= -2.95! C(o=-6.5!,f=-20!) USER MOD Set 1.4: A 61 CYS SG : rot 90:sc= 0.821 USER MOD Set 1.5: A 64 CYS SG : rot -73:sc= -3.64! USER MOD Set 2.1: A 18 CYS SG : rot 145:sc= 0.76 USER MOD Set 2.2: A 21 CYS SG : rot -69:sc= -0.548 USER MOD Set 2.3: A 23 CYS SG : rot 52:sc= 0.00949 USER MOD Set 2.4: A 45 HIS : no HE2:sc= -4.54! C(o=-5.6!,f=-5.2!) USER MOD Set 2.5: A 48 CYS SG : rot -179:sc= -1.27 USER MOD Single : A 22 HIS : no HD1:sc= -0.0935 X(o=-0.093,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 42:sc= 0.138 USER MOD Single : A 36 HIS : no HD1:sc= -0.247 X(o=-0.25,f=-0.015) USER MOD Single : A 46 GLN : amide:sc= -0.197 K(o=-0.2,f=-2.3!) USER MOD Single : A 50 GLN : amide:sc= -0.626 K(o=-0.63,f=-2.3) USER MOD Single : A 51 GLN : amide:sc= -1.62 K(o=-1.6,f=-0.21) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot -169:sc= 0.704 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -153:sc= 1.19 (180deg=0.702) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -10.021 -9.111 -6.569 1.00 0.00 N ATOM 178 CA ASP A 16 -8.822 -8.283 -6.631 1.00 0.00 C ATOM 179 C ASP A 16 -9.185 -6.819 -6.861 1.00 0.00 C ATOM 180 O ASP A 16 -9.392 -6.392 -7.997 1.00 0.00 O ATOM 181 CB ASP A 16 -7.895 -8.772 -7.744 1.00 0.00 C ATOM 182 CG ASP A 16 -7.339 -10.155 -7.468 1.00 0.00 C ATOM 183 OD1 ASP A 16 -8.122 -11.039 -7.063 1.00 0.00 O ATOM 184 OD2 ASP A 16 -6.120 -10.353 -7.656 1.00 0.00 O ATOM 0 HA ASP A 16 -8.304 -8.365 -5.676 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.440 -8.784 -8.688 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.070 -8.069 -7.861 1.00 0.00 H new ATOM 189 N ILE A 17 -9.260 -6.056 -5.776 1.00 0.00 N ATOM 190 CA ILE A 17 -9.598 -4.640 -5.860 1.00 0.00 C ATOM 191 C ILE A 17 -8.791 -3.822 -4.857 1.00 0.00 C ATOM 192 O ILE A 17 -8.226 -4.366 -3.908 1.00 0.00 O ATOM 193 CB ILE A 17 -11.099 -4.404 -5.610 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.563 -5.186 -4.380 1.00 0.00 C ATOM 195 CG2 ILE A 17 -11.909 -4.802 -6.835 1.00 0.00 C ATOM 196 CD1 ILE A 17 -11.490 -4.391 -3.095 1.00 0.00 C ATOM 0 H ILE A 17 -9.091 -6.394 -4.829 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.352 -4.316 -6.871 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.258 -3.342 -5.423 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.590 -5.516 -4.536 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.952 -6.083 -4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.968 -4.629 -6.643 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.593 -4.204 -7.690 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.747 -5.858 -7.051 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.834 -5.008 -2.265 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -10.460 -4.083 -2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.123 -3.508 -3.177 1.00 0.00 H new ATOM 208 N CYS A 18 -8.744 -2.512 -5.072 1.00 0.00 N ATOM 209 CA CYS A 18 -8.009 -1.617 -4.187 1.00 0.00 C ATOM 210 C CYS A 18 -8.184 -2.030 -2.729 1.00 0.00 C ATOM 211 O CYS A 18 -9.120 -2.753 -2.385 1.00 0.00 O ATOM 212 CB CYS A 18 -8.480 -0.174 -4.380 1.00 0.00 C ATOM 213 SG CYS A 18 -7.357 1.075 -3.676 1.00 0.00 S ATOM 0 H CYS A 18 -9.207 -2.046 -5.852 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.951 -1.684 -4.441 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.598 0.019 -5.446 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.464 -0.060 -3.925 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.361 2.135 -4.428 1.00 0.00 H new ATOM 218 N ARG A 19 -7.277 -1.566 -1.875 1.00 0.00 N ATOM 219 CA ARG A 19 -7.330 -1.888 -0.454 1.00 0.00 C ATOM 220 C ARG A 19 -7.535 -0.628 0.381 1.00 0.00 C ATOM 221 O ARG A 19 -7.978 -0.697 1.528 1.00 0.00 O ATOM 222 CB ARG A 19 -6.044 -2.596 -0.022 1.00 0.00 C ATOM 223 CG ARG A 19 -4.861 -1.658 0.153 1.00 0.00 C ATOM 224 CD ARG A 19 -3.788 -2.273 1.038 1.00 0.00 C ATOM 225 NE ARG A 19 -3.986 -1.944 2.447 1.00 0.00 N ATOM 226 CZ ARG A 19 -3.008 -1.943 3.345 1.00 0.00 C ATOM 227 NH1 ARG A 19 -1.770 -2.252 2.984 1.00 0.00 N ATOM 228 NH2 ARG A 19 -3.267 -1.633 4.609 1.00 0.00 N ATOM 0 H ARG A 19 -6.497 -0.966 -2.143 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.177 -2.554 -0.289 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.225 -3.118 0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.790 -3.353 -0.764 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.437 -1.420 -0.822 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.201 -0.719 0.591 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.793 -3.356 0.914 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.808 -1.920 0.718 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.927 -1.702 2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.566 -2.492 2.014 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.021 -2.250 3.677 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.218 -1.395 4.891 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.515 -1.632 5.298 1.00 0.00 H new ATOM 242 N ILE A 20 -7.208 0.521 -0.201 1.00 0.00 N ATOM 243 CA ILE A 20 -7.357 1.796 0.490 1.00 0.00 C ATOM 244 C ILE A 20 -8.772 2.343 0.336 1.00 0.00 C ATOM 245 O ILE A 20 -9.330 2.923 1.268 1.00 0.00 O ATOM 246 CB ILE A 20 -6.355 2.841 -0.036 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.920 2.364 0.192 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.586 4.184 0.642 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.879 3.247 -0.459 1.00 0.00 C ATOM 0 H ILE A 20 -6.838 0.595 -1.149 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.155 1.609 1.545 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.511 2.965 -1.108 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.727 2.318 1.264 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.817 1.350 -0.194 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.870 4.912 0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.599 4.527 0.434 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.454 4.076 1.719 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.885 2.848 -0.256 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.046 3.273 -1.536 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.954 4.257 -0.055 1.00 0.00 H new ATOM 261 N CYS A 21 -9.349 2.152 -0.846 1.00 0.00 N ATOM 262 CA CYS A 21 -10.700 2.624 -1.123 1.00 0.00 C ATOM 263 C CYS A 21 -11.638 1.454 -1.405 1.00 0.00 C ATOM 264 O CYS A 21 -12.855 1.569 -1.252 1.00 0.00 O ATOM 265 CB CYS A 21 -10.693 3.585 -2.314 1.00 0.00 C ATOM 266 SG CYS A 21 -10.510 2.764 -3.930 1.00 0.00 S ATOM 0 H CYS A 21 -8.901 1.673 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.061 3.152 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.621 4.156 -2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.879 4.299 -2.187 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.311 2.272 -4.033 1.00 0.00 H new ATOM 271 N HIS A 22 -11.064 0.328 -1.816 1.00 0.00 N ATOM 272 CA HIS A 22 -11.848 -0.864 -2.118 1.00 0.00 C ATOM 273 C HIS A 22 -12.785 -0.614 -3.297 1.00 0.00 C ATOM 274 O HIS A 22 -13.996 -0.812 -3.192 1.00 0.00 O ATOM 275 CB HIS A 22 -12.655 -1.294 -0.893 1.00 0.00 C ATOM 276 CG HIS A 22 -11.806 -1.765 0.248 1.00 0.00 C ATOM 277 ND1 HIS A 22 -11.861 -1.207 1.507 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.879 -2.750 0.314 1.00 0.00 C ATOM 279 CE1 HIS A 22 -11.003 -1.826 2.299 1.00 0.00 C ATOM 280 NE2 HIS A 22 -10.395 -2.767 1.599 1.00 0.00 N ATOM 0 H HIS A 22 -10.059 0.216 -1.948 1.00 0.00 H new ATOM 0 HA HIS A 22 -11.158 -1.663 -2.388 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.267 -0.456 -0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -13.339 -2.093 -1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.577 -3.401 -0.493 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.829 -1.601 3.341 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.682 -3.403 1.955 1.00 0.00 H new ATOM 288 N CYS A 23 -12.217 -0.178 -4.415 1.00 0.00 N ATOM 289 CA CYS A 23 -13.001 0.100 -5.613 1.00 0.00 C ATOM 290 C CYS A 23 -12.351 -0.519 -6.845 1.00 0.00 C ATOM 291 O CYS A 23 -11.166 -0.850 -6.833 1.00 0.00 O ATOM 292 CB CYS A 23 -13.156 1.610 -5.807 1.00 0.00 C ATOM 293 SG CYS A 23 -14.165 2.417 -4.543 1.00 0.00 S ATOM 0 H CYS A 23 -11.216 -0.009 -4.517 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.987 -0.346 -5.483 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.167 2.068 -5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.600 1.796 -6.785 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.718 2.101 -3.364 1.00 0.00 H new ATOM 299 N GLU A 24 -13.135 -0.675 -7.907 1.00 0.00 N ATOM 300 CA GLU A 24 -12.635 -1.257 -9.147 1.00 0.00 C ATOM 301 C GLU A 24 -11.446 -0.464 -9.680 1.00 0.00 C ATOM 302 O GLU A 24 -11.348 0.745 -9.471 1.00 0.00 O ATOM 303 CB GLU A 24 -13.745 -1.303 -10.199 1.00 0.00 C ATOM 304 CG GLU A 24 -14.550 -2.592 -10.179 1.00 0.00 C ATOM 305 CD GLU A 24 -15.256 -2.860 -11.494 1.00 0.00 C ATOM 306 OE1 GLU A 24 -14.691 -2.510 -12.552 1.00 0.00 O ATOM 307 OE2 GLU A 24 -16.373 -3.418 -11.466 1.00 0.00 O ATOM 0 H GLU A 24 -14.119 -0.407 -7.934 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.305 -2.274 -8.934 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.419 -0.461 -10.041 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.303 -1.176 -11.187 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.887 -3.426 -9.950 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -15.288 -2.543 -9.378 1.00 0.00 H new ATOM 314 N GLY A 25 -10.543 -1.154 -10.371 1.00 0.00 N ATOM 315 CA GLY A 25 -9.372 -0.498 -10.924 1.00 0.00 C ATOM 316 C GLY A 25 -9.687 0.289 -12.180 1.00 0.00 C ATOM 317 O GLY A 25 -10.353 -0.213 -13.085 1.00 0.00 O ATOM 0 H GLY A 25 -10.602 -2.155 -10.558 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.948 0.172 -10.176 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.612 -1.247 -11.149 1.00 0.00 H new ATOM 321 N ASP A 26 -9.209 1.528 -12.235 1.00 0.00 N ATOM 322 CA ASP A 26 -9.444 2.387 -13.390 1.00 0.00 C ATOM 323 C ASP A 26 -8.190 2.493 -14.252 1.00 0.00 C ATOM 324 O ASP A 26 -7.090 2.163 -13.809 1.00 0.00 O ATOM 325 CB ASP A 26 -9.885 3.779 -12.936 1.00 0.00 C ATOM 326 CG ASP A 26 -11.216 3.756 -12.208 1.00 0.00 C ATOM 327 OD1 ASP A 26 -12.094 2.960 -12.602 1.00 0.00 O ATOM 328 OD2 ASP A 26 -11.378 4.533 -11.245 1.00 0.00 O ATOM 0 H ASP A 26 -8.657 1.959 -11.494 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.238 1.940 -13.988 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.123 4.203 -12.281 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.960 4.434 -13.804 1.00 0.00 H new ATOM 333 N ASP A 27 -8.364 2.955 -15.486 1.00 0.00 N ATOM 334 CA ASP A 27 -7.246 3.105 -16.410 1.00 0.00 C ATOM 335 C ASP A 27 -6.075 3.812 -15.737 1.00 0.00 C ATOM 336 O ASP A 27 -4.939 3.341 -15.792 1.00 0.00 O ATOM 337 CB ASP A 27 -7.684 3.885 -17.651 1.00 0.00 C ATOM 338 CG ASP A 27 -6.567 4.036 -18.664 1.00 0.00 C ATOM 339 OD1 ASP A 27 -5.472 4.496 -18.277 1.00 0.00 O ATOM 340 OD2 ASP A 27 -6.787 3.693 -19.845 1.00 0.00 O ATOM 0 H ASP A 27 -9.268 3.232 -15.869 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.920 2.110 -16.712 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.527 3.376 -18.118 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.034 4.873 -17.351 1.00 0.00 H new ATOM 345 N GLU A 28 -6.359 4.945 -15.103 1.00 0.00 N ATOM 346 CA GLU A 28 -5.328 5.718 -14.420 1.00 0.00 C ATOM 347 C GLU A 28 -5.131 5.220 -12.991 1.00 0.00 C ATOM 348 O GLU A 28 -4.059 5.381 -12.409 1.00 0.00 O ATOM 349 CB GLU A 28 -5.696 7.203 -14.408 1.00 0.00 C ATOM 350 CG GLU A 28 -5.306 7.938 -15.680 1.00 0.00 C ATOM 351 CD GLU A 28 -3.810 7.921 -15.927 1.00 0.00 C ATOM 352 OE1 GLU A 28 -3.326 6.974 -16.580 1.00 0.00 O ATOM 353 OE2 GLU A 28 -3.123 8.857 -15.466 1.00 0.00 O ATOM 0 H GLU A 28 -7.294 5.348 -15.048 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.393 5.587 -14.964 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.771 7.301 -14.257 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.210 7.682 -13.558 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.816 7.483 -16.529 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.649 8.971 -15.618 1.00 0.00 H new ATOM 360 N SER A 29 -6.174 4.614 -12.433 1.00 0.00 N ATOM 361 CA SER A 29 -6.118 4.096 -11.071 1.00 0.00 C ATOM 362 C SER A 29 -6.309 2.582 -11.058 1.00 0.00 C ATOM 363 O SER A 29 -7.127 2.041 -10.314 1.00 0.00 O ATOM 364 CB SER A 29 -7.187 4.764 -10.204 1.00 0.00 C ATOM 365 OG SER A 29 -7.094 6.176 -10.278 1.00 0.00 O ATOM 0 H SER A 29 -7.068 4.470 -12.903 1.00 0.00 H new ATOM 0 HA SER A 29 -5.134 4.325 -10.662 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.177 4.444 -10.530 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.073 4.443 -9.169 1.00 0.00 H new ATOM 0 HG SER A 29 -7.789 6.579 -9.717 1.00 0.00 H new ATOM 371 N PRO A 30 -5.536 1.881 -11.901 1.00 0.00 N ATOM 372 CA PRO A 30 -5.601 0.421 -12.005 1.00 0.00 C ATOM 373 C PRO A 30 -5.048 -0.274 -10.766 1.00 0.00 C ATOM 374 O PRO A 30 -4.437 0.362 -9.905 1.00 0.00 O ATOM 375 CB PRO A 30 -4.728 0.113 -13.225 1.00 0.00 C ATOM 376 CG PRO A 30 -3.782 1.260 -13.312 1.00 0.00 C ATOM 377 CD PRO A 30 -4.540 2.461 -12.816 1.00 0.00 C ATOM 0 HA PRO A 30 -6.627 0.065 -12.096 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.196 -0.831 -13.103 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.329 0.026 -14.130 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.895 1.081 -12.705 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.442 1.409 -14.337 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -3.885 3.166 -12.303 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.014 3.003 -13.634 1.00 0.00 H new ATOM 385 N LEU A 31 -5.266 -1.582 -10.680 1.00 0.00 N ATOM 386 CA LEU A 31 -4.788 -2.364 -9.545 1.00 0.00 C ATOM 387 C LEU A 31 -3.401 -2.935 -9.821 1.00 0.00 C ATOM 388 O LEU A 31 -3.268 -4.047 -10.332 1.00 0.00 O ATOM 389 CB LEU A 31 -5.766 -3.498 -9.234 1.00 0.00 C ATOM 390 CG LEU A 31 -7.236 -3.098 -9.094 1.00 0.00 C ATOM 391 CD1 LEU A 31 -8.111 -4.331 -8.928 1.00 0.00 C ATOM 392 CD2 LEU A 31 -7.420 -2.149 -7.919 1.00 0.00 C ATOM 0 H LEU A 31 -5.770 -2.123 -11.382 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.722 -1.702 -8.682 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.687 -4.245 -10.023 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.451 -3.978 -8.308 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.541 -2.581 -10.004 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.153 -4.027 -8.830 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.001 -4.975 -9.801 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.806 -4.876 -8.034 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.471 -1.875 -7.834 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.098 -2.640 -7.001 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.823 -1.251 -8.079 1.00 0.00 H new ATOM 404 N ILE A 32 -2.372 -2.167 -9.480 1.00 0.00 N ATOM 405 CA ILE A 32 -0.995 -2.598 -9.688 1.00 0.00 C ATOM 406 C ILE A 32 -0.281 -2.819 -8.359 1.00 0.00 C ATOM 407 O ILE A 32 -0.787 -2.446 -7.300 1.00 0.00 O ATOM 408 CB ILE A 32 -0.204 -1.570 -10.519 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.156 -0.224 -9.794 1.00 0.00 C ATOM 410 CG2 ILE A 32 -0.825 -1.414 -11.899 1.00 0.00 C ATOM 411 CD1 ILE A 32 -1.466 0.532 -9.837 1.00 0.00 C ATOM 0 H ILE A 32 -2.466 -1.243 -9.058 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.038 -3.540 -10.235 1.00 0.00 H new ATOM 0 HB ILE A 32 0.817 -1.931 -10.641 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.124 -0.390 -8.754 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.625 0.392 -10.240 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.255 -0.684 -12.474 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.811 -2.374 -12.415 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.855 -1.072 -11.798 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.359 1.476 -9.303 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.738 0.730 -10.874 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.246 -0.065 -9.365 1.00 0.00 H new ATOM 423 N THR A 33 0.899 -3.427 -8.422 1.00 0.00 N ATOM 424 CA THR A 33 1.684 -3.697 -7.224 1.00 0.00 C ATOM 425 C THR A 33 2.631 -2.543 -6.915 1.00 0.00 C ATOM 426 O THR A 33 3.540 -2.230 -7.684 1.00 0.00 O ATOM 427 CB THR A 33 2.504 -4.993 -7.371 1.00 0.00 C ATOM 428 OG1 THR A 33 3.180 -5.005 -8.633 1.00 0.00 O ATOM 429 CG2 THR A 33 1.608 -6.217 -7.259 1.00 0.00 C ATOM 0 H THR A 33 1.332 -3.742 -9.290 1.00 0.00 H new ATOM 0 HA THR A 33 0.977 -3.813 -6.402 1.00 0.00 H new ATOM 0 HB THR A 33 3.238 -5.025 -6.566 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.553 -4.117 -8.813 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.210 -7.119 -7.366 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.118 -6.221 -6.286 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.853 -6.189 -8.045 1.00 0.00 H new ATOM 437 N PRO A 34 2.415 -1.893 -5.761 1.00 0.00 N ATOM 438 CA PRO A 34 3.240 -0.764 -5.323 1.00 0.00 C ATOM 439 C PRO A 34 4.650 -1.193 -4.931 1.00 0.00 C ATOM 440 O PRO A 34 5.621 -0.484 -5.195 1.00 0.00 O ATOM 441 CB PRO A 34 2.486 -0.226 -4.104 1.00 0.00 C ATOM 442 CG PRO A 34 1.717 -1.394 -3.589 1.00 0.00 C ATOM 443 CD PRO A 34 1.350 -2.212 -4.796 1.00 0.00 C ATOM 0 HA PRO A 34 3.378 -0.028 -6.115 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.174 0.158 -3.351 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.823 0.595 -4.379 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.315 -1.977 -2.889 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.826 -1.069 -3.052 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.322 -3.277 -4.566 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.366 -1.943 -5.180 1.00 0.00 H new ATOM 451 N CYS A 35 4.755 -2.358 -4.301 1.00 0.00 N ATOM 452 CA CYS A 35 6.046 -2.882 -3.873 1.00 0.00 C ATOM 453 C CYS A 35 6.072 -4.405 -3.964 1.00 0.00 C ATOM 454 O CYS A 35 5.122 -5.026 -4.441 1.00 0.00 O ATOM 455 CB CYS A 35 6.350 -2.440 -2.440 1.00 0.00 C ATOM 456 SG CYS A 35 5.243 -3.167 -1.188 1.00 0.00 S ATOM 0 H CYS A 35 3.961 -2.957 -4.076 1.00 0.00 H new ATOM 0 HA CYS A 35 6.811 -2.483 -4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.379 -2.707 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.281 -1.354 -2.384 1.00 0.00 H new ATOM 0 HG CYS A 35 5.736 -2.964 -0.002 1.00 0.00 H new ATOM 461 N HIS A 36 7.167 -5.001 -3.502 1.00 0.00 N ATOM 462 CA HIS A 36 7.317 -6.452 -3.531 1.00 0.00 C ATOM 463 C HIS A 36 6.273 -7.123 -2.643 1.00 0.00 C ATOM 464 O HIS A 36 5.641 -8.102 -3.041 1.00 0.00 O ATOM 465 CB HIS A 36 8.722 -6.849 -3.077 1.00 0.00 C ATOM 466 CG HIS A 36 9.808 -6.335 -3.971 1.00 0.00 C ATOM 467 ND1 HIS A 36 10.628 -7.161 -4.710 1.00 0.00 N ATOM 468 CD2 HIS A 36 10.206 -5.070 -4.243 1.00 0.00 C ATOM 469 CE1 HIS A 36 11.485 -6.426 -5.397 1.00 0.00 C ATOM 470 NE2 HIS A 36 11.249 -5.154 -5.132 1.00 0.00 N ATOM 0 H HIS A 36 7.963 -4.502 -3.104 1.00 0.00 H new ATOM 0 HA HIS A 36 7.166 -6.789 -4.557 1.00 0.00 H new ATOM 0 HB2 HIS A 36 8.887 -6.475 -2.066 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.786 -7.936 -3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.782 -4.164 -3.836 1.00 0.00 H new ATOM 0 HE1 HIS A 36 12.249 -6.802 -6.062 1.00 0.00 H new ATOM 0 HE2 HIS A 36 11.759 -4.362 -5.524 1.00 0.00 H new ATOM 478 N CYS A 37 6.099 -6.592 -1.438 1.00 0.00 N ATOM 479 CA CYS A 37 5.133 -7.139 -0.492 1.00 0.00 C ATOM 480 C CYS A 37 3.867 -7.596 -1.211 1.00 0.00 C ATOM 481 O CYS A 37 3.132 -6.784 -1.775 1.00 0.00 O ATOM 482 CB CYS A 37 4.782 -6.097 0.571 1.00 0.00 C ATOM 483 SG CYS A 37 6.206 -5.530 1.556 1.00 0.00 S ATOM 0 H CYS A 37 6.615 -5.783 -1.093 1.00 0.00 H new ATOM 0 HA CYS A 37 5.586 -8.003 -0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.325 -5.236 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.033 -6.517 1.243 1.00 0.00 H new ATOM 0 HG CYS A 37 6.908 -4.687 0.859 1.00 0.00 H new ATOM 520 N LEU A 41 -4.791 -7.899 -0.684 1.00 0.00 N ATOM 521 CA LEU A 41 -5.370 -6.823 -1.480 1.00 0.00 C ATOM 522 C LEU A 41 -4.329 -5.751 -1.787 1.00 0.00 C ATOM 523 O LEU A 41 -4.668 -4.637 -2.186 1.00 0.00 O ATOM 524 CB LEU A 41 -6.558 -6.200 -0.744 1.00 0.00 C ATOM 525 CG LEU A 41 -7.720 -7.142 -0.427 1.00 0.00 C ATOM 526 CD1 LEU A 41 -8.233 -7.803 -1.696 1.00 0.00 C ATOM 527 CD2 LEU A 41 -7.293 -8.192 0.589 1.00 0.00 C ATOM 0 HA LEU A 41 -5.716 -7.248 -2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.197 -5.773 0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.939 -5.374 -1.345 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.531 -6.555 0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -9.060 -8.470 -1.450 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.578 -7.038 -2.391 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.429 -8.376 -2.158 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.132 -8.854 0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.465 -8.775 0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.975 -7.700 1.508 1.00 0.00 H new ATOM 539 N HIS A 42 -3.059 -6.097 -1.600 1.00 0.00 N ATOM 540 CA HIS A 42 -1.967 -5.165 -1.860 1.00 0.00 C ATOM 541 C HIS A 42 -2.259 -4.317 -3.094 1.00 0.00 C ATOM 542 O HIS A 42 -1.938 -3.129 -3.133 1.00 0.00 O ATOM 543 CB HIS A 42 -0.654 -5.926 -2.049 1.00 0.00 C ATOM 544 CG HIS A 42 0.556 -5.140 -1.646 1.00 0.00 C ATOM 545 ND1 HIS A 42 0.742 -4.642 -0.374 1.00 0.00 N ATOM 546 CD2 HIS A 42 1.647 -4.768 -2.357 1.00 0.00 C ATOM 547 CE1 HIS A 42 1.893 -3.997 -0.319 1.00 0.00 C ATOM 548 NE2 HIS A 42 2.462 -4.059 -1.509 1.00 0.00 N ATOM 0 H HIS A 42 -2.761 -7.015 -1.270 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.874 -4.503 -0.999 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.690 -6.847 -1.467 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.558 -6.215 -3.096 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.840 -4.988 -3.397 1.00 0.00 H new ATOM 0 HE1 HIS A 42 2.300 -3.503 0.551 1.00 0.00 H new ATOM 0 HE2 HIS A 42 3.361 -3.647 -1.758 1.00 0.00 H new ATOM 556 N PHE A 43 -2.867 -4.935 -4.101 1.00 0.00 N ATOM 557 CA PHE A 43 -3.201 -4.237 -5.337 1.00 0.00 C ATOM 558 C PHE A 43 -3.950 -2.940 -5.044 1.00 0.00 C ATOM 559 O PHE A 43 -5.169 -2.940 -4.872 1.00 0.00 O ATOM 560 CB PHE A 43 -4.046 -5.134 -6.243 1.00 0.00 C ATOM 561 CG PHE A 43 -3.769 -6.600 -6.062 1.00 0.00 C ATOM 562 CD1 PHE A 43 -2.490 -7.103 -6.242 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.786 -7.473 -5.713 1.00 0.00 C ATOM 564 CE1 PHE A 43 -2.232 -8.451 -6.077 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.534 -8.822 -5.547 1.00 0.00 C ATOM 566 CZ PHE A 43 -3.255 -9.311 -5.728 1.00 0.00 C ATOM 0 H PHE A 43 -3.139 -5.918 -4.085 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.270 -3.991 -5.848 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.101 -4.945 -6.046 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.862 -4.863 -7.283 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.686 -6.435 -6.514 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.788 -7.095 -5.569 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.231 -8.831 -6.221 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.336 -9.493 -5.276 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.055 -10.364 -5.597 1.00 0.00 H new ATOM 576 N VAL A 44 -3.211 -1.836 -4.990 1.00 0.00 N ATOM 577 CA VAL A 44 -3.805 -0.532 -4.718 1.00 0.00 C ATOM 578 C VAL A 44 -3.954 0.281 -5.999 1.00 0.00 C ATOM 579 O VAL A 44 -3.489 -0.127 -7.064 1.00 0.00 O ATOM 580 CB VAL A 44 -2.960 0.270 -3.710 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.636 -0.580 -2.490 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.687 0.780 -4.368 1.00 0.00 C ATOM 0 H VAL A 44 -2.201 -1.819 -5.131 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.791 -0.716 -4.290 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.541 1.131 -3.380 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.039 0.003 -1.789 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.562 -0.891 -2.007 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.075 -1.462 -2.799 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.103 1.344 -3.641 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.100 -0.065 -4.728 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.945 1.427 -5.207 1.00 0.00 H new ATOM 592 N HIS A 45 -4.606 1.434 -5.889 1.00 0.00 N ATOM 593 CA HIS A 45 -4.816 2.306 -7.040 1.00 0.00 C ATOM 594 C HIS A 45 -3.619 3.230 -7.246 1.00 0.00 C ATOM 595 O HIS A 45 -3.183 3.912 -6.319 1.00 0.00 O ATOM 596 CB HIS A 45 -6.088 3.133 -6.853 1.00 0.00 C ATOM 597 CG HIS A 45 -7.347 2.357 -7.087 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.600 2.848 -6.788 1.00 0.00 N ATOM 599 CD2 HIS A 45 -7.541 1.117 -7.594 1.00 0.00 C ATOM 600 CE1 HIS A 45 -9.511 1.943 -7.101 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.895 0.884 -7.592 1.00 0.00 N ATOM 0 H HIS A 45 -4.998 1.786 -5.016 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.926 1.680 -7.925 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -6.103 3.537 -5.841 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -6.063 3.983 -7.535 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -8.794 3.766 -6.388 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.774 0.438 -7.936 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.578 2.052 -6.976 1.00 0.00 H new ATOM 609 N GLN A 46 -3.094 3.246 -8.467 1.00 0.00 N ATOM 610 CA GLN A 46 -1.947 4.086 -8.794 1.00 0.00 C ATOM 611 C GLN A 46 -2.081 5.464 -8.153 1.00 0.00 C ATOM 612 O GLN A 46 -1.094 6.057 -7.721 1.00 0.00 O ATOM 613 CB GLN A 46 -1.807 4.226 -10.310 1.00 0.00 C ATOM 614 CG GLN A 46 -0.403 4.596 -10.760 1.00 0.00 C ATOM 615 CD GLN A 46 -0.081 4.085 -12.150 1.00 0.00 C ATOM 616 OE1 GLN A 46 -0.842 3.309 -12.730 1.00 0.00 O ATOM 617 NE2 GLN A 46 1.050 4.518 -12.693 1.00 0.00 N ATOM 0 H GLN A 46 -3.444 2.688 -9.246 1.00 0.00 H new ATOM 0 HA GLN A 46 -1.052 3.607 -8.397 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.095 3.286 -10.781 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.505 4.986 -10.662 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.294 5.680 -10.742 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.320 4.191 -10.052 1.00 0.00 H new ATOM 0 HE21 GLN A 46 1.650 5.161 -12.176 1.00 0.00 H new ATOM 0 HE22 GLN A 46 1.319 4.208 -13.627 1.00 0.00 H new ATOM 626 N ALA A 47 -3.310 5.967 -8.096 1.00 0.00 N ATOM 627 CA ALA A 47 -3.573 7.274 -7.508 1.00 0.00 C ATOM 628 C ALA A 47 -3.606 7.194 -5.985 1.00 0.00 C ATOM 629 O ALA A 47 -2.797 7.824 -5.303 1.00 0.00 O ATOM 630 CB ALA A 47 -4.884 7.837 -8.037 1.00 0.00 C ATOM 0 H ALA A 47 -4.139 5.489 -8.450 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.761 7.943 -7.794 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.068 8.814 -7.589 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.825 7.940 -9.121 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.700 7.161 -7.781 1.00 0.00 H new ATOM 636 N CYS A 48 -4.546 6.417 -5.458 1.00 0.00 N ATOM 637 CA CYS A 48 -4.685 6.255 -4.016 1.00 0.00 C ATOM 638 C CYS A 48 -3.318 6.216 -3.339 1.00 0.00 C ATOM 639 O CYS A 48 -3.106 6.855 -2.307 1.00 0.00 O ATOM 640 CB CYS A 48 -5.461 4.976 -3.698 1.00 0.00 C ATOM 641 SG CYS A 48 -7.240 5.071 -4.078 1.00 0.00 S ATOM 0 H CYS A 48 -5.223 5.889 -6.009 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.237 7.112 -3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.024 4.150 -4.259 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.338 4.743 -2.640 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.813 3.949 -3.757 1.00 0.00 H new ATOM 646 N LEU A 49 -2.395 5.462 -3.926 1.00 0.00 N ATOM 647 CA LEU A 49 -1.048 5.339 -3.380 1.00 0.00 C ATOM 648 C LEU A 49 -0.483 6.707 -3.009 1.00 0.00 C ATOM 649 O LEU A 49 0.080 6.884 -1.929 1.00 0.00 O ATOM 650 CB LEU A 49 -0.128 4.652 -4.390 1.00 0.00 C ATOM 651 CG LEU A 49 1.315 4.425 -3.938 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.354 3.554 -2.692 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.132 3.795 -5.057 1.00 0.00 C ATOM 0 H LEU A 49 -2.555 4.927 -4.780 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.103 4.732 -2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.563 3.686 -4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.112 5.249 -5.302 1.00 0.00 H new ATOM 0 HG LEU A 49 1.755 5.392 -3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.389 3.404 -2.385 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.805 4.044 -1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.896 2.589 -2.908 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.156 3.641 -4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.693 2.836 -5.333 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.133 4.456 -5.924 1.00 0.00 H new ATOM 665 N GLN A 50 -0.640 7.670 -3.912 1.00 0.00 N ATOM 666 CA GLN A 50 -0.147 9.022 -3.678 1.00 0.00 C ATOM 667 C GLN A 50 -0.692 9.582 -2.368 1.00 0.00 C ATOM 668 O GLN A 50 0.024 10.252 -1.624 1.00 0.00 O ATOM 669 CB GLN A 50 -0.538 9.938 -4.839 1.00 0.00 C ATOM 670 CG GLN A 50 -0.059 9.441 -6.194 1.00 0.00 C ATOM 671 CD GLN A 50 -0.892 9.979 -7.341 1.00 0.00 C ATOM 672 OE1 GLN A 50 -2.111 10.110 -7.229 1.00 0.00 O ATOM 673 NE2 GLN A 50 -0.237 10.295 -8.452 1.00 0.00 N ATOM 0 H GLN A 50 -1.104 7.539 -4.811 1.00 0.00 H new ATOM 0 HA GLN A 50 0.940 8.978 -3.609 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.623 10.040 -4.861 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.128 10.932 -4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.981 9.734 -6.337 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.089 8.351 -6.208 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.774 10.170 -8.501 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.745 10.663 -9.256 1.00 0.00 H new ATOM 682 N GLN A 51 -1.962 9.302 -2.093 1.00 0.00 N ATOM 683 CA GLN A 51 -2.602 9.779 -0.873 1.00 0.00 C ATOM 684 C GLN A 51 -1.953 9.159 0.360 1.00 0.00 C ATOM 685 O GLN A 51 -1.675 9.849 1.340 1.00 0.00 O ATOM 686 CB GLN A 51 -4.097 9.454 -0.896 1.00 0.00 C ATOM 687 CG GLN A 51 -4.747 9.484 0.478 1.00 0.00 C ATOM 688 CD GLN A 51 -4.640 10.841 1.145 1.00 0.00 C ATOM 689 OE1 GLN A 51 -3.651 11.140 1.815 1.00 0.00 O ATOM 690 NE2 GLN A 51 -5.660 11.671 0.965 1.00 0.00 N ATOM 0 H GLN A 51 -2.568 8.748 -2.698 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.473 10.860 -0.823 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.605 10.167 -1.545 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.239 8.466 -1.335 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.798 9.211 0.384 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.278 8.733 1.114 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.460 11.382 0.402 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.644 12.598 1.390 1.00 0.00 H new ATOM 699 N TRP A 52 -1.717 7.853 0.304 1.00 0.00 N ATOM 700 CA TRP A 52 -1.101 7.140 1.417 1.00 0.00 C ATOM 701 C TRP A 52 0.346 7.580 1.613 1.00 0.00 C ATOM 702 O TRP A 52 0.802 7.759 2.742 1.00 0.00 O ATOM 703 CB TRP A 52 -1.160 5.630 1.178 1.00 0.00 C ATOM 704 CG TRP A 52 -0.457 4.833 2.234 1.00 0.00 C ATOM 705 CD1 TRP A 52 -1.035 4.146 3.263 1.00 0.00 C ATOM 706 CD2 TRP A 52 0.956 4.643 2.366 1.00 0.00 C ATOM 707 NE1 TRP A 52 -0.067 3.540 4.027 1.00 0.00 N ATOM 708 CE2 TRP A 52 1.163 3.829 3.497 1.00 0.00 C ATOM 709 CE3 TRP A 52 2.067 5.079 1.638 1.00 0.00 C ATOM 710 CZ2 TRP A 52 2.435 3.445 3.915 1.00 0.00 C ATOM 711 CZ3 TRP A 52 3.328 4.698 2.054 1.00 0.00 C ATOM 712 CH2 TRP A 52 3.504 3.887 3.183 1.00 0.00 C ATOM 0 H TRP A 52 -1.943 7.267 -0.500 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.659 7.380 2.322 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.203 5.317 1.131 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.716 5.405 0.208 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.097 4.088 3.449 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.237 2.968 4.854 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.942 5.703 0.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.573 2.821 4.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.193 5.031 1.500 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.503 3.605 3.482 1.00 0.00 H new ATOM 723 N ILE A 53 1.061 7.754 0.507 1.00 0.00 N ATOM 724 CA ILE A 53 2.456 8.175 0.558 1.00 0.00 C ATOM 725 C ILE A 53 2.626 9.409 1.437 1.00 0.00 C ATOM 726 O ILE A 53 3.575 9.505 2.215 1.00 0.00 O ATOM 727 CB ILE A 53 3.003 8.481 -0.849 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.306 7.181 -1.597 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.251 9.347 -0.754 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.750 7.396 -3.027 1.00 0.00 C ATOM 0 H ILE A 53 0.698 7.610 -0.435 1.00 0.00 H new ATOM 0 HA ILE A 53 3.020 7.347 0.986 1.00 0.00 H new ATOM 0 HB ILE A 53 2.244 9.030 -1.407 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.084 6.636 -1.062 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.415 6.553 -1.592 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.627 9.555 -1.756 1.00 0.00 H new ATOM 0 HG22 ILE A 53 4.006 10.285 -0.256 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.016 8.822 -0.182 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.947 6.432 -3.496 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.965 7.913 -3.578 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.659 7.998 -3.039 1.00 0.00 H new ATOM 742 N LYS A 54 1.698 10.351 1.311 1.00 0.00 N ATOM 743 CA LYS A 54 1.741 11.579 2.096 1.00 0.00 C ATOM 744 C LYS A 54 1.324 11.317 3.539 1.00 0.00 C ATOM 745 O LYS A 54 1.880 11.898 4.471 1.00 0.00 O ATOM 746 CB LYS A 54 0.829 12.639 1.474 1.00 0.00 C ATOM 747 CG LYS A 54 1.134 12.923 0.013 1.00 0.00 C ATOM 748 CD LYS A 54 0.197 13.973 -0.558 1.00 0.00 C ATOM 749 CE LYS A 54 0.632 15.378 -0.172 1.00 0.00 C ATOM 750 NZ LYS A 54 -0.504 16.340 -0.206 1.00 0.00 N ATOM 0 H LYS A 54 0.906 10.287 0.672 1.00 0.00 H new ATOM 0 HA LYS A 54 2.767 11.946 2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.207 12.312 1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.922 13.565 2.042 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.165 13.262 -0.085 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.045 12.002 -0.564 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.169 13.885 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.816 13.793 -0.198 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.064 15.362 0.828 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.414 15.716 -0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.166 17.286 0.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.901 16.375 -1.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.240 16.032 0.462 1.00 0.00 H new ATOM 764 N SER A 55 0.342 10.438 3.716 1.00 0.00 N ATOM 765 CA SER A 55 -0.151 10.101 5.046 1.00 0.00 C ATOM 766 C SER A 55 0.948 9.456 5.886 1.00 0.00 C ATOM 767 O SER A 55 1.163 9.830 7.039 1.00 0.00 O ATOM 768 CB SER A 55 -1.351 9.157 4.944 1.00 0.00 C ATOM 769 OG SER A 55 -1.772 8.727 6.227 1.00 0.00 O ATOM 0 H SER A 55 -0.127 9.947 2.955 1.00 0.00 H new ATOM 0 HA SER A 55 -0.464 11.024 5.535 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.174 9.663 4.438 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.087 8.292 4.336 1.00 0.00 H new ATOM 0 HG SER A 55 -2.541 8.126 6.135 1.00 0.00 H new ATOM 775 N SER A 56 1.640 8.486 5.299 1.00 0.00 N ATOM 776 CA SER A 56 2.714 7.785 5.993 1.00 0.00 C ATOM 777 C SER A 56 4.018 8.574 5.913 1.00 0.00 C ATOM 778 O SER A 56 5.095 8.044 6.185 1.00 0.00 O ATOM 779 CB SER A 56 2.912 6.391 5.396 1.00 0.00 C ATOM 780 OG SER A 56 2.547 6.366 4.027 1.00 0.00 O ATOM 0 H SER A 56 1.476 8.167 4.344 1.00 0.00 H new ATOM 0 HA SER A 56 2.432 7.687 7.041 1.00 0.00 H new ATOM 0 HB2 SER A 56 3.954 6.091 5.503 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.313 5.667 5.949 1.00 0.00 H new ATOM 0 HG SER A 56 2.511 5.438 3.715 1.00 0.00 H new ATOM 786 N ASP A 57 3.911 9.844 5.537 1.00 0.00 N ATOM 787 CA ASP A 57 5.080 10.708 5.421 1.00 0.00 C ATOM 788 C ASP A 57 6.299 9.914 4.963 1.00 0.00 C ATOM 789 O ASP A 57 7.397 10.076 5.497 1.00 0.00 O ATOM 790 CB ASP A 57 5.373 11.388 6.760 1.00 0.00 C ATOM 791 CG ASP A 57 5.156 10.460 7.940 1.00 0.00 C ATOM 792 OD1 ASP A 57 6.072 9.670 8.250 1.00 0.00 O ATOM 793 OD2 ASP A 57 4.071 10.525 8.553 1.00 0.00 O ATOM 0 H ASP A 57 3.027 10.298 5.307 1.00 0.00 H new ATOM 0 HA ASP A 57 4.864 11.472 4.674 1.00 0.00 H new ATOM 0 HB2 ASP A 57 6.403 11.744 6.766 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.733 12.264 6.867 1.00 0.00 H new ATOM 798 N THR A 58 6.099 9.053 3.969 1.00 0.00 N ATOM 799 CA THR A 58 7.181 8.232 3.440 1.00 0.00 C ATOM 800 C THR A 58 6.864 7.749 2.030 1.00 0.00 C ATOM 801 O THR A 58 5.744 7.326 1.745 1.00 0.00 O ATOM 802 CB THR A 58 7.452 7.012 4.340 1.00 0.00 C ATOM 803 OG1 THR A 58 8.742 6.463 4.046 1.00 0.00 O ATOM 804 CG2 THR A 58 6.385 5.947 4.143 1.00 0.00 C ATOM 0 H THR A 58 5.198 8.907 3.515 1.00 0.00 H new ATOM 0 HA THR A 58 8.072 8.860 3.415 1.00 0.00 H new ATOM 0 HB THR A 58 7.426 7.341 5.379 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.907 5.689 4.624 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.598 5.095 4.789 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.408 6.359 4.396 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.383 5.622 3.103 1.00 0.00 H new ATOM 812 N ARG A 59 7.859 7.812 1.150 1.00 0.00 N ATOM 813 CA ARG A 59 7.685 7.381 -0.232 1.00 0.00 C ATOM 814 C ARG A 59 7.917 5.878 -0.365 1.00 0.00 C ATOM 815 O ARG A 59 7.227 5.199 -1.126 1.00 0.00 O ATOM 816 CB ARG A 59 8.645 8.139 -1.150 1.00 0.00 C ATOM 817 CG ARG A 59 8.581 9.649 -0.984 1.00 0.00 C ATOM 818 CD ARG A 59 9.259 10.365 -2.142 1.00 0.00 C ATOM 819 NE ARG A 59 10.707 10.435 -1.969 1.00 0.00 N ATOM 820 CZ ARG A 59 11.319 11.386 -1.273 1.00 0.00 C ATOM 821 NH1 ARG A 59 10.612 12.342 -0.686 1.00 0.00 N ATOM 822 NH2 ARG A 59 12.642 11.382 -1.161 1.00 0.00 N ATOM 0 H ARG A 59 8.793 8.157 1.370 1.00 0.00 H new ATOM 0 HA ARG A 59 6.660 7.601 -0.529 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.663 7.803 -0.954 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.420 7.886 -2.186 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.540 9.965 -0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.060 9.934 -0.047 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.030 9.847 -3.073 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.855 11.374 -2.231 1.00 0.00 H new ATOM 0 HE ARG A 59 11.280 9.714 -2.407 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.595 12.348 -0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 59 11.085 13.071 -0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 59 13.190 10.648 -1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.111 12.113 -0.626 1.00 0.00 H new ATOM 836 N CYS A 60 8.893 5.368 0.377 1.00 0.00 N ATOM 837 CA CYS A 60 9.217 3.946 0.341 1.00 0.00 C ATOM 838 C CYS A 60 8.321 3.159 1.292 1.00 0.00 C ATOM 839 O CYS A 60 7.582 3.739 2.089 1.00 0.00 O ATOM 840 CB CYS A 60 10.686 3.727 0.707 1.00 0.00 C ATOM 841 SG CYS A 60 11.828 4.864 -0.114 1.00 0.00 S ATOM 0 H CYS A 60 9.474 5.917 1.011 1.00 0.00 H new ATOM 0 HA CYS A 60 9.045 3.585 -0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.800 3.831 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.964 2.704 0.454 1.00 0.00 H new ATOM 0 HG CYS A 60 13.045 4.602 0.260 1.00 0.00 H new ATOM 847 N CYS A 61 8.390 1.835 1.203 1.00 0.00 N ATOM 848 CA CYS A 61 7.585 0.968 2.054 1.00 0.00 C ATOM 849 C CYS A 61 7.990 1.113 3.518 1.00 0.00 C ATOM 850 O CYS A 61 9.013 1.720 3.831 1.00 0.00 O ATOM 851 CB CYS A 61 7.730 -0.490 1.615 1.00 0.00 C ATOM 852 SG CYS A 61 6.448 -1.599 2.281 1.00 0.00 S ATOM 0 H CYS A 61 8.996 1.339 0.549 1.00 0.00 H new ATOM 0 HA CYS A 61 6.542 1.269 1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.704 -0.535 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.709 -0.856 1.925 1.00 0.00 H new ATOM 0 HG CYS A 61 5.439 -1.637 1.462 1.00 0.00 H new ATOM 857 N GLU A 62 7.180 0.550 4.409 1.00 0.00 N ATOM 858 CA GLU A 62 7.454 0.618 5.840 1.00 0.00 C ATOM 859 C GLU A 62 8.244 -0.604 6.300 1.00 0.00 C ATOM 860 O GLU A 62 9.074 -0.516 7.206 1.00 0.00 O ATOM 861 CB GLU A 62 6.147 0.720 6.628 1.00 0.00 C ATOM 862 CG GLU A 62 6.331 0.600 8.131 1.00 0.00 C ATOM 863 CD GLU A 62 7.457 1.473 8.653 1.00 0.00 C ATOM 864 OE1 GLU A 62 7.427 2.695 8.397 1.00 0.00 O ATOM 865 OE2 GLU A 62 8.366 0.933 9.316 1.00 0.00 O ATOM 0 H GLU A 62 6.330 0.042 4.166 1.00 0.00 H new ATOM 0 HA GLU A 62 8.053 1.509 6.028 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.671 1.675 6.404 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.467 -0.062 6.290 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.402 0.875 8.630 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.534 -0.440 8.386 1.00 0.00 H new ATOM 872 N LEU A 63 7.979 -1.744 5.671 1.00 0.00 N ATOM 873 CA LEU A 63 8.664 -2.985 6.016 1.00 0.00 C ATOM 874 C LEU A 63 9.817 -3.256 5.054 1.00 0.00 C ATOM 875 O LEU A 63 10.983 -3.256 5.451 1.00 0.00 O ATOM 876 CB LEU A 63 7.680 -4.156 5.993 1.00 0.00 C ATOM 877 CG LEU A 63 6.438 -4.007 6.871 1.00 0.00 C ATOM 878 CD1 LEU A 63 5.396 -5.053 6.506 1.00 0.00 C ATOM 879 CD2 LEU A 63 6.809 -4.113 8.343 1.00 0.00 C ATOM 0 H LEU A 63 7.295 -1.835 4.920 1.00 0.00 H new ATOM 0 HA LEU A 63 9.071 -2.880 7.022 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.356 -4.312 4.964 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.211 -5.057 6.300 1.00 0.00 H new ATOM 0 HG LEU A 63 6.009 -3.020 6.695 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.519 -4.931 7.142 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.107 -4.930 5.462 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.814 -6.049 6.652 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.912 -4.005 8.953 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.263 -5.085 8.535 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.518 -3.325 8.597 1.00 0.00 H new ATOM 891 N CYS A 64 9.484 -3.483 3.788 1.00 0.00 N ATOM 892 CA CYS A 64 10.491 -3.753 2.769 1.00 0.00 C ATOM 893 C CYS A 64 11.278 -2.490 2.434 1.00 0.00 C ATOM 894 O CYS A 64 12.350 -2.554 1.831 1.00 0.00 O ATOM 895 CB CYS A 64 9.831 -4.306 1.505 1.00 0.00 C ATOM 896 SG CYS A 64 8.829 -3.087 0.594 1.00 0.00 S ATOM 0 H CYS A 64 8.524 -3.485 3.443 1.00 0.00 H new ATOM 0 HA CYS A 64 11.183 -4.496 3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 64 10.606 -4.691 0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 64 9.197 -5.150 1.778 1.00 0.00 H new ATOM 0 HG CYS A 64 7.730 -2.853 1.248 1.00 0.00 H new ATOM 901 N LYS A 65 10.739 -1.341 2.829 1.00 0.00 N ATOM 902 CA LYS A 65 11.390 -0.062 2.573 1.00 0.00 C ATOM 903 C LYS A 65 11.753 0.079 1.098 1.00 0.00 C ATOM 904 O LYS A 65 12.873 0.459 0.758 1.00 0.00 O ATOM 905 CB LYS A 65 12.648 0.075 3.434 1.00 0.00 C ATOM 906 CG LYS A 65 12.364 0.107 4.926 1.00 0.00 C ATOM 907 CD LYS A 65 11.661 1.391 5.332 1.00 0.00 C ATOM 908 CE LYS A 65 12.013 1.793 6.756 1.00 0.00 C ATOM 909 NZ LYS A 65 11.494 0.815 7.752 1.00 0.00 N ATOM 0 H LYS A 65 9.852 -1.270 3.328 1.00 0.00 H new ATOM 0 HA LYS A 65 10.690 0.732 2.834 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.318 -0.757 3.218 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.173 0.988 3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.746 -0.749 5.198 1.00 0.00 H new ATOM 0 HG3 LYS A 65 13.299 0.013 5.478 1.00 0.00 H new ATOM 0 HD2 LYS A 65 11.940 2.192 4.647 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.582 1.259 5.246 1.00 0.00 H new ATOM 0 HE2 LYS A 65 13.096 1.872 6.854 1.00 0.00 H new ATOM 0 HE3 LYS A 65 11.601 2.780 6.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 11.333 1.296 8.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 10.598 0.413 7.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 12.188 0.052 7.883 1.00 0.00 H new ATOM 923 N TYR A 66 10.799 -0.229 0.227 1.00 0.00 N ATOM 924 CA TYR A 66 11.018 -0.138 -1.211 1.00 0.00 C ATOM 925 C TYR A 66 10.120 0.926 -1.833 1.00 0.00 C ATOM 926 O TYR A 66 8.921 0.979 -1.559 1.00 0.00 O ATOM 927 CB TYR A 66 10.759 -1.492 -1.875 1.00 0.00 C ATOM 928 CG TYR A 66 10.617 -1.412 -3.378 1.00 0.00 C ATOM 929 CD1 TYR A 66 11.734 -1.449 -4.204 1.00 0.00 C ATOM 930 CD2 TYR A 66 9.367 -1.298 -3.973 1.00 0.00 C ATOM 931 CE1 TYR A 66 11.610 -1.376 -5.578 1.00 0.00 C ATOM 932 CE2 TYR A 66 9.233 -1.226 -5.346 1.00 0.00 C ATOM 933 CZ TYR A 66 10.357 -1.265 -6.144 1.00 0.00 C ATOM 934 OH TYR A 66 10.228 -1.192 -7.512 1.00 0.00 O ATOM 0 H TYR A 66 9.866 -0.544 0.492 1.00 0.00 H new ATOM 0 HA TYR A 66 12.057 0.147 -1.377 1.00 0.00 H new ATOM 0 HB2 TYR A 66 11.578 -2.169 -1.631 1.00 0.00 H new ATOM 0 HB3 TYR A 66 9.851 -1.925 -1.455 1.00 0.00 H new ATOM 0 HD1 TYR A 66 12.716 -1.536 -3.764 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.484 -1.265 -3.351 1.00 0.00 H new ATOM 0 HE1 TYR A 66 12.489 -1.406 -6.205 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.253 -1.140 -5.792 1.00 0.00 H new ATOM 0 HH TYR A 66 9.280 -1.118 -7.748 1.00 0.00 H new ATOM 944 N GLU A 67 10.709 1.772 -2.673 1.00 0.00 N ATOM 945 CA GLU A 67 9.962 2.835 -3.334 1.00 0.00 C ATOM 946 C GLU A 67 8.657 2.302 -3.918 1.00 0.00 C ATOM 947 O GLU A 67 8.530 1.109 -4.196 1.00 0.00 O ATOM 948 CB GLU A 67 10.807 3.470 -4.441 1.00 0.00 C ATOM 949 CG GLU A 67 11.578 4.698 -3.990 1.00 0.00 C ATOM 950 CD GLU A 67 12.378 5.331 -5.112 1.00 0.00 C ATOM 951 OE1 GLU A 67 11.774 5.674 -6.150 1.00 0.00 O ATOM 952 OE2 GLU A 67 13.607 5.482 -4.952 1.00 0.00 O ATOM 0 H GLU A 67 11.700 1.742 -2.911 1.00 0.00 H new ATOM 0 HA GLU A 67 9.723 3.593 -2.588 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.511 2.729 -4.820 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.156 3.745 -5.271 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.880 5.432 -3.587 1.00 0.00 H new ATOM 0 HG3 GLU A 67 12.252 4.421 -3.180 1.00 0.00 H new ATOM 959 N PHE A 68 7.689 3.194 -4.100 1.00 0.00 N ATOM 960 CA PHE A 68 6.392 2.813 -4.649 1.00 0.00 C ATOM 961 C PHE A 68 6.229 3.339 -6.072 1.00 0.00 C ATOM 962 O PHE A 68 6.980 4.209 -6.514 1.00 0.00 O ATOM 963 CB PHE A 68 5.264 3.347 -3.764 1.00 0.00 C ATOM 964 CG PHE A 68 5.151 2.639 -2.444 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.084 1.256 -2.388 1.00 0.00 C ATOM 966 CD2 PHE A 68 5.113 3.356 -1.259 1.00 0.00 C ATOM 967 CE1 PHE A 68 4.981 0.601 -1.175 1.00 0.00 C ATOM 968 CE2 PHE A 68 5.010 2.707 -0.043 1.00 0.00 C ATOM 969 CZ PHE A 68 4.943 1.328 -0.001 1.00 0.00 C ATOM 0 H PHE A 68 7.778 4.185 -3.876 1.00 0.00 H new ATOM 0 HA PHE A 68 6.341 1.724 -4.674 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.426 4.410 -3.584 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.319 3.255 -4.299 1.00 0.00 H new ATOM 0 HD1 PHE A 68 5.113 0.683 -3.303 1.00 0.00 H new ATOM 0 HD2 PHE A 68 5.164 4.434 -1.286 1.00 0.00 H new ATOM 0 HE1 PHE A 68 4.930 -0.477 -1.145 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.982 3.278 0.874 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.861 0.819 0.948 1.00 0.00 H new ATOM 979 N ILE A 69 5.243 2.804 -6.784 1.00 0.00 N ATOM 980 CA ILE A 69 4.980 3.218 -8.157 1.00 0.00 C ATOM 981 C ILE A 69 4.239 4.550 -8.196 1.00 0.00 C ATOM 982 O ILE A 69 3.142 4.678 -7.653 1.00 0.00 O ATOM 983 CB ILE A 69 4.156 2.162 -8.916 1.00 0.00 C ATOM 984 CG1 ILE A 69 4.907 0.829 -8.956 1.00 0.00 C ATOM 985 CG2 ILE A 69 3.847 2.644 -10.325 1.00 0.00 C ATOM 986 CD1 ILE A 69 6.338 0.956 -9.429 1.00 0.00 C ATOM 0 H ILE A 69 4.613 2.083 -6.433 1.00 0.00 H new ATOM 0 HA ILE A 69 5.949 3.329 -8.644 1.00 0.00 H new ATOM 0 HB ILE A 69 3.214 2.011 -8.390 1.00 0.00 H new ATOM 0 HG12 ILE A 69 4.900 0.387 -7.960 1.00 0.00 H new ATOM 0 HG13 ILE A 69 4.375 0.141 -9.613 1.00 0.00 H new ATOM 0 HG21 ILE A 69 3.264 1.887 -10.849 1.00 0.00 H new ATOM 0 HG22 ILE A 69 3.276 3.571 -10.275 1.00 0.00 H new ATOM 0 HG23 ILE A 69 4.779 2.820 -10.862 1.00 0.00 H new ATOM 0 HD11 ILE A 69 6.809 -0.027 -9.432 1.00 0.00 H new ATOM 0 HD12 ILE A 69 6.352 1.368 -10.438 1.00 0.00 H new ATOM 0 HD13 ILE A 69 6.885 1.618 -8.758 1.00 0.00 H new