USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 353 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 51 HIS : no HD1:sc= -0.43 X(o=3.2,f=3.4) USER MOD Set 1.2: A 52 SER OG : rot 175:sc= 2.36 USER MOD Set 1.3: A 55 SER OG : rot -71:sc= 1.22 USER MOD Set 2.1: A 29 SER OG : rot 171:sc= 1.13 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 2.07 K(o=3.2,f=-9.5!) USER MOD Single : A 16 GLN : amide:sc= 0.252 X(o=0.25,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.038 USER MOD Single : A 33 GLN : amide:sc= 1.18 K(o=1.2,f=-0.0018) USER MOD Single : A 34 GLN : amide:sc= 0.329 K(o=0.33,f=-8.8!) USER MOD Single : A 40 TYR OH : rot -42:sc= 0.884 USER MOD Single : A 46 ASN : amide:sc= -0.671 K(o=-0.67,f=-1.3) USER MOD Single : A 48 ASN : amide:sc= 0.452 K(o=0.45,f=-8!) USER MOD Single : A 49 ASN : amide:sc= 0.0616 K(o=0.062,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.401 -0.739 1.442 1.00 1.00 N ATOM 115 CA ALA A 9 -7.151 0.405 0.580 1.00 1.00 C ATOM 116 C ALA A 9 -5.952 0.152 -0.337 1.00 1.00 C ATOM 117 O ALA A 9 -5.906 0.728 -1.411 1.00 1.00 O ATOM 118 CB ALA A 9 -6.834 1.621 1.451 1.00 1.00 C ATOM 0 HA ALA A 9 -8.038 0.575 -0.030 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -6.645 2.485 0.814 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -7.680 1.831 2.105 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -5.951 1.415 2.055 1.00 1.00 H new ATOM 124 N CYS A 10 -4.995 -0.694 0.032 1.00 1.00 N ATOM 125 CA CYS A 10 -3.882 -1.093 -0.815 1.00 1.00 C ATOM 126 C CYS A 10 -4.291 -1.496 -2.246 1.00 1.00 C ATOM 127 O CYS A 10 -3.546 -1.227 -3.187 1.00 1.00 O ATOM 128 CB CYS A 10 -3.165 -2.229 -0.097 1.00 1.00 C ATOM 129 SG CYS A 10 -4.145 -3.733 0.102 1.00 1.00 S ATOM 0 H CYS A 10 -4.974 -1.131 0.953 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.226 -0.235 -0.962 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.257 -2.473 -0.648 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -2.856 -1.880 0.888 1.00 1.00 H new ATOM 134 N VAL A 11 -5.454 -2.118 -2.454 1.00 1.00 N ATOM 135 CA VAL A 11 -5.894 -2.515 -3.799 1.00 1.00 C ATOM 136 C VAL A 11 -6.398 -1.287 -4.593 1.00 1.00 C ATOM 137 O VAL A 11 -6.347 -1.262 -5.824 1.00 1.00 O ATOM 138 CB VAL A 11 -6.925 -3.663 -3.694 1.00 1.00 C ATOM 139 CG1 VAL A 11 -7.271 -4.258 -5.069 1.00 1.00 C ATOM 140 CG2 VAL A 11 -6.388 -4.815 -2.821 1.00 1.00 C ATOM 0 H VAL A 11 -6.109 -2.359 -1.710 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.052 -2.906 -4.370 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.816 -3.221 -3.247 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -7.998 -5.060 -4.946 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -7.693 -3.481 -5.706 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -6.367 -4.655 -5.531 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -7.134 -5.608 -2.765 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -5.472 -5.209 -3.262 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.177 -4.444 -1.818 1.00 1.00 H new ATOM 150 N LEU A 12 -6.865 -0.246 -3.900 1.00 1.00 N ATOM 151 CA LEU A 12 -7.263 1.044 -4.448 1.00 1.00 C ATOM 152 C LEU A 12 -6.080 1.815 -5.007 1.00 1.00 C ATOM 153 O LEU A 12 -5.097 2.011 -4.298 1.00 1.00 O ATOM 154 CB LEU A 12 -8.078 1.811 -3.402 1.00 1.00 C ATOM 155 CG LEU A 12 -8.225 3.339 -3.429 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.957 3.891 -4.660 1.00 1.00 C ATOM 157 CD2 LEU A 12 -9.013 3.695 -2.157 1.00 1.00 C ATOM 0 H LEU A 12 -6.980 -0.287 -2.887 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.912 0.891 -5.310 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.087 1.400 -3.430 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.657 1.555 -2.430 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.233 3.788 -3.476 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.014 4.977 -4.593 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.414 3.611 -5.562 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.965 3.477 -4.700 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -9.157 4.774 -2.108 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -9.984 3.200 -2.180 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -8.457 3.363 -1.280 1.00 1.00 H new ATOM 169 N PRO A 13 -6.163 2.280 -6.265 1.00 1.00 N ATOM 170 CA PRO A 13 -5.149 3.131 -6.862 1.00 1.00 C ATOM 171 C PRO A 13 -4.789 4.319 -5.965 1.00 1.00 C ATOM 172 O PRO A 13 -5.606 4.819 -5.187 1.00 1.00 O ATOM 173 CB PRO A 13 -5.727 3.600 -8.197 1.00 1.00 C ATOM 174 CG PRO A 13 -6.762 2.531 -8.557 1.00 1.00 C ATOM 175 CD PRO A 13 -7.229 1.986 -7.208 1.00 1.00 C ATOM 0 HA PRO A 13 -4.218 2.581 -6.999 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -6.186 4.584 -8.108 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.953 3.677 -8.960 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -7.591 2.955 -9.123 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.324 1.746 -9.173 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.163 2.456 -6.900 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.415 0.913 -7.264 1.00 1.00 H new ATOM 183 N ALA A 14 -3.555 4.789 -6.116 1.00 1.00 N ATOM 184 CA ALA A 14 -3.036 5.928 -5.379 1.00 1.00 C ATOM 185 C ALA A 14 -3.536 7.228 -6.013 1.00 1.00 C ATOM 186 O ALA A 14 -3.840 7.265 -7.205 1.00 1.00 O ATOM 187 CB ALA A 14 -1.508 5.869 -5.403 1.00 1.00 C ATOM 0 H ALA A 14 -2.881 4.381 -6.764 1.00 1.00 H new ATOM 0 HA ALA A 14 -3.383 5.899 -4.346 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.102 6.718 -4.853 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -1.172 4.942 -4.938 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.159 5.904 -6.435 1.00 1.00 H new ATOM 193 N VAL A 15 -3.537 8.311 -5.235 1.00 1.00 N ATOM 194 CA VAL A 15 -3.869 9.665 -5.663 1.00 1.00 C ATOM 195 C VAL A 15 -2.875 10.595 -4.973 1.00 1.00 C ATOM 196 O VAL A 15 -2.424 10.315 -3.863 1.00 1.00 O ATOM 197 CB VAL A 15 -5.333 9.987 -5.280 1.00 1.00 C ATOM 198 CG1 VAL A 15 -5.697 11.481 -5.283 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.314 9.263 -6.213 1.00 1.00 C ATOM 0 H VAL A 15 -3.295 8.263 -4.245 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.796 9.786 -6.744 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.418 9.637 -4.251 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -6.743 11.601 -5.002 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.066 12.011 -4.569 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.540 11.892 -6.280 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.337 9.505 -5.924 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.142 9.583 -7.241 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.161 8.186 -6.138 1.00 1.00 H new ATOM 209 N GLN A 16 -2.553 11.701 -5.642 1.00 1.00 N ATOM 210 CA GLN A 16 -1.726 12.764 -5.094 1.00 1.00 C ATOM 211 C GLN A 16 -2.545 13.514 -4.045 1.00 1.00 C ATOM 212 O GLN A 16 -2.264 13.402 -2.857 1.00 1.00 O ATOM 213 CB GLN A 16 -1.187 13.683 -6.209 1.00 1.00 C ATOM 214 CG GLN A 16 0.039 13.037 -6.863 1.00 1.00 C ATOM 215 CD GLN A 16 0.579 13.785 -8.074 1.00 1.00 C ATOM 216 OE1 GLN A 16 0.259 13.463 -9.209 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.452 14.759 -7.875 1.00 1.00 N ATOM 0 H GLN A 16 -2.867 11.882 -6.595 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.842 12.348 -4.611 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.961 13.856 -6.957 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.920 14.655 -5.795 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.831 12.957 -6.119 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.219 12.022 -7.165 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.714 15.022 -6.925 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.863 15.246 -8.671 1.00 1.00 H new ATOM 226 N GLY A 17 -3.558 14.255 -4.491 1.00 1.00 N ATOM 227 CA GLY A 17 -4.405 15.102 -3.665 1.00 1.00 C ATOM 228 C GLY A 17 -4.632 16.435 -4.376 1.00 1.00 C ATOM 229 O GLY A 17 -4.060 16.654 -5.447 1.00 1.00 O ATOM 0 H GLY A 17 -3.818 14.280 -5.477 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.359 14.610 -3.478 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.937 15.269 -2.695 1.00 1.00 H new ATOM 233 N PRO A 18 -5.458 17.334 -3.820 1.00 1.00 N ATOM 234 CA PRO A 18 -5.742 18.626 -4.433 1.00 1.00 C ATOM 235 C PRO A 18 -4.577 19.617 -4.291 1.00 1.00 C ATOM 236 O PRO A 18 -4.523 20.607 -5.026 1.00 1.00 O ATOM 237 CB PRO A 18 -7.006 19.125 -3.724 1.00 1.00 C ATOM 238 CG PRO A 18 -6.939 18.477 -2.340 1.00 1.00 C ATOM 239 CD PRO A 18 -6.242 17.143 -2.608 1.00 1.00 C ATOM 0 HA PRO A 18 -5.884 18.533 -5.510 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -7.021 20.213 -3.654 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.907 18.828 -4.260 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -6.377 19.090 -1.636 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.932 18.333 -1.915 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.603 16.862 -1.771 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.970 16.342 -2.737 1.00 1.00 H new ATOM 247 N CYS A 19 -3.657 19.401 -3.348 1.00 1.00 N ATOM 248 CA CYS A 19 -2.563 20.319 -3.048 1.00 1.00 C ATOM 249 C CYS A 19 -1.478 20.300 -4.126 1.00 1.00 C ATOM 250 O CYS A 19 -1.568 19.586 -5.123 1.00 1.00 O ATOM 251 CB CYS A 19 -2.011 19.996 -1.655 1.00 1.00 C ATOM 252 SG CYS A 19 -3.303 20.224 -0.423 1.00 1.00 S ATOM 0 H CYS A 19 -3.654 18.566 -2.762 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.946 21.340 -3.046 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.646 18.969 -1.627 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -1.163 20.643 -1.430 1.00 1.00 H new ATOM 257 N ARG A 20 -0.465 21.147 -3.944 1.00 1.00 N ATOM 258 CA ARG A 20 0.742 21.218 -4.774 1.00 1.00 C ATOM 259 C ARG A 20 2.015 20.926 -3.968 1.00 1.00 C ATOM 260 O ARG A 20 3.118 21.057 -4.491 1.00 1.00 O ATOM 261 CB ARG A 20 0.828 22.580 -5.485 1.00 1.00 C ATOM 262 CG ARG A 20 0.032 22.845 -6.785 1.00 1.00 C ATOM 263 CD ARG A 20 -0.980 21.811 -7.321 1.00 1.00 C ATOM 264 NE ARG A 20 -2.342 21.961 -6.774 1.00 1.00 N ATOM 265 CZ ARG A 20 -3.248 22.891 -7.107 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.941 23.865 -7.966 1.00 1.00 N ATOM 267 NH2 ARG A 20 -4.465 22.853 -6.582 1.00 1.00 N ATOM 0 H ARG A 20 -0.460 21.829 -3.186 1.00 1.00 H new ATOM 0 HA ARG A 20 0.667 20.439 -5.532 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.524 23.338 -4.763 1.00 1.00 H new ATOM 0 HB3 ARG A 20 1.879 22.758 -5.711 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -0.511 23.779 -6.642 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.761 23.018 -7.576 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -1.025 21.892 -8.407 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -0.616 20.810 -7.091 1.00 1.00 H new ATOM 0 HE ARG A 20 -2.625 21.284 -6.066 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -2.008 23.907 -8.377 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -3.639 24.567 -8.212 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -4.713 22.115 -5.923 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -5.153 23.562 -6.837 1.00 1.00 H new ATOM 281 N GLY A 21 1.866 20.588 -2.690 1.00 1.00 N ATOM 282 CA GLY A 21 2.975 20.143 -1.858 1.00 1.00 C ATOM 283 C GLY A 21 3.112 18.662 -2.200 1.00 1.00 C ATOM 284 O GLY A 21 2.108 18.045 -2.557 1.00 1.00 O ATOM 0 H GLY A 21 0.970 20.616 -2.203 1.00 1.00 H new ATOM 0 HA2 GLY A 21 3.889 20.692 -2.082 1.00 1.00 H new ATOM 0 HA3 GLY A 21 2.766 20.292 -0.799 1.00 1.00 H new ATOM 288 N TRP A 22 4.292 18.066 -2.050 1.00 1.00 N ATOM 289 CA TRP A 22 4.559 16.709 -2.474 1.00 1.00 C ATOM 290 C TRP A 22 5.286 16.012 -1.336 1.00 1.00 C ATOM 291 O TRP A 22 6.302 16.493 -0.838 1.00 1.00 O ATOM 292 CB TRP A 22 5.384 16.726 -3.768 1.00 1.00 C ATOM 293 CG TRP A 22 4.790 17.446 -4.952 1.00 1.00 C ATOM 294 CD1 TRP A 22 5.477 18.311 -5.730 1.00 1.00 C ATOM 295 CD2 TRP A 22 3.422 17.442 -5.488 1.00 1.00 C ATOM 296 NE1 TRP A 22 4.645 18.855 -6.684 1.00 1.00 N ATOM 297 CE2 TRP A 22 3.359 18.377 -6.565 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.213 16.786 -5.160 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.168 18.666 -7.253 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.006 17.095 -5.815 1.00 1.00 C ATOM 301 CH2 TRP A 22 0.981 18.024 -6.867 1.00 1.00 C ATOM 0 H TRP A 22 5.097 18.525 -1.623 1.00 1.00 H new ATOM 0 HA TRP A 22 3.640 16.167 -2.694 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.351 17.179 -3.547 1.00 1.00 H new ATOM 0 HB3 TRP A 22 5.575 15.694 -4.061 1.00 1.00 H new ATOM 0 HD1 TRP A 22 6.526 18.542 -5.620 1.00 1.00 H new ATOM 0 HE1 TRP A 22 4.944 19.528 -7.390 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.216 16.030 -4.389 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.166 19.374 -8.069 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.091 16.613 -5.505 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.054 18.243 -7.376 1.00 1.00 H new ATOM 312 N GLU A 23 4.721 14.888 -0.938 1.00 1.00 N ATOM 313 CA GLU A 23 5.068 14.035 0.184 1.00 1.00 C ATOM 314 C GLU A 23 5.259 12.612 -0.385 1.00 1.00 C ATOM 315 O GLU A 23 4.300 12.055 -0.919 1.00 1.00 O ATOM 316 CB GLU A 23 3.889 14.170 1.174 1.00 1.00 C ATOM 317 CG GLU A 23 3.905 13.240 2.383 1.00 1.00 C ATOM 318 CD GLU A 23 5.054 13.485 3.358 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.194 13.106 3.022 1.00 1.00 O ATOM 320 OE2 GLU A 23 4.758 13.752 4.542 1.00 1.00 O ATOM 0 H GLU A 23 3.922 14.510 -1.447 1.00 1.00 H new ATOM 0 HA GLU A 23 5.988 14.293 0.709 1.00 1.00 H new ATOM 0 HB2 GLU A 23 3.863 15.198 1.535 1.00 1.00 H new ATOM 0 HB3 GLU A 23 2.962 14.001 0.626 1.00 1.00 H new ATOM 0 HG2 GLU A 23 2.962 13.346 2.919 1.00 1.00 H new ATOM 0 HG3 GLU A 23 3.957 12.210 2.032 1.00 1.00 H new ATOM 327 N PRO A 24 6.462 12.010 -0.379 1.00 1.00 N ATOM 328 CA PRO A 24 6.681 10.648 -0.877 1.00 1.00 C ATOM 329 C PRO A 24 6.088 9.618 0.086 1.00 1.00 C ATOM 330 O PRO A 24 6.359 9.615 1.290 1.00 1.00 O ATOM 331 CB PRO A 24 8.202 10.506 -0.999 1.00 1.00 C ATOM 332 CG PRO A 24 8.742 11.467 0.060 1.00 1.00 C ATOM 333 CD PRO A 24 7.717 12.600 0.062 1.00 1.00 C ATOM 0 HA PRO A 24 6.191 10.473 -1.835 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.525 9.482 -0.812 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.550 10.773 -1.997 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.815 10.989 1.037 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.739 11.827 -0.194 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.616 13.032 1.058 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.025 13.405 -0.605 1.00 1.00 H new ATOM 341 N ARG A 25 5.295 8.692 -0.449 1.00 1.00 N ATOM 342 CA ARG A 25 4.741 7.561 0.292 1.00 1.00 C ATOM 343 C ARG A 25 4.903 6.290 -0.522 1.00 1.00 C ATOM 344 O ARG A 25 5.439 6.333 -1.628 1.00 1.00 O ATOM 345 CB ARG A 25 3.275 7.855 0.664 1.00 1.00 C ATOM 346 CG ARG A 25 3.131 8.914 1.765 1.00 1.00 C ATOM 347 CD ARG A 25 3.699 8.391 3.091 1.00 1.00 C ATOM 348 NE ARG A 25 3.496 9.361 4.177 1.00 1.00 N ATOM 349 CZ ARG A 25 4.293 10.410 4.429 1.00 1.00 C ATOM 350 NH1 ARG A 25 5.441 10.574 3.775 1.00 1.00 N ATOM 351 NH2 ARG A 25 3.913 11.311 5.329 1.00 1.00 N ATOM 0 H ARG A 25 5.014 8.707 -1.429 1.00 1.00 H new ATOM 0 HA ARG A 25 5.283 7.412 1.226 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.742 8.190 -0.225 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.798 6.932 0.993 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.654 9.825 1.473 1.00 1.00 H new ATOM 0 HG3 ARG A 25 2.080 9.176 1.891 1.00 1.00 H new ATOM 0 HD2 ARG A 25 3.218 7.447 3.348 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.763 8.186 2.978 1.00 1.00 H new ATOM 0 HE ARG A 25 2.688 9.226 4.785 1.00 1.00 H new ATOM 0 HH11 ARG A 25 5.727 9.896 3.069 1.00 1.00 H new ATOM 0 HH12 ARG A 25 6.034 11.378 3.980 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.025 11.200 5.818 1.00 1.00 H new ATOM 0 HH22 ARG A 25 4.509 12.114 5.530 1.00 1.00 H new ATOM 365 N TRP A 26 4.481 5.154 0.026 1.00 1.00 N ATOM 366 CA TRP A 26 4.464 3.870 -0.669 1.00 1.00 C ATOM 367 C TRP A 26 3.013 3.481 -0.913 1.00 1.00 C ATOM 368 O TRP A 26 2.187 3.727 -0.043 1.00 1.00 O ATOM 369 CB TRP A 26 5.202 2.835 0.189 1.00 1.00 C ATOM 370 CG TRP A 26 6.689 2.930 0.089 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.493 3.777 0.773 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.552 2.217 -0.835 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.795 3.625 0.338 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.884 2.698 -0.682 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.326 1.220 -1.803 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.943 2.211 -1.466 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.352 0.818 -2.667 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.665 1.266 -2.471 1.00 1.00 C ATOM 0 H TRP A 26 4.135 5.099 0.984 1.00 1.00 H new ATOM 0 HA TRP A 26 4.971 3.926 -1.632 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.907 2.961 1.231 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.889 1.835 -0.112 1.00 1.00 H new ATOM 0 HD1 TRP A 26 7.167 4.465 1.539 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.591 4.134 0.722 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.352 0.761 -1.880 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.953 2.556 -1.300 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 8.129 0.157 -3.492 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.464 0.886 -3.091 1.00 1.00 H new ATOM 389 N ALA A 27 2.690 2.889 -2.064 1.00 1.00 N ATOM 390 CA ALA A 27 1.357 2.366 -2.345 1.00 1.00 C ATOM 391 C ALA A 27 1.476 1.028 -3.055 1.00 1.00 C ATOM 392 O ALA A 27 2.410 0.833 -3.845 1.00 1.00 O ATOM 393 CB ALA A 27 0.543 3.337 -3.212 1.00 1.00 C ATOM 0 H ALA A 27 3.351 2.759 -2.830 1.00 1.00 H new ATOM 0 HA ALA A 27 0.835 2.241 -1.396 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.444 2.915 -3.402 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.437 4.289 -2.691 1.00 1.00 H new ATOM 0 HB3 ALA A 27 1.057 3.497 -4.160 1.00 1.00 H new ATOM 399 N TYR A 28 0.529 0.129 -2.789 1.00 1.00 N ATOM 400 CA TYR A 28 0.436 -1.142 -3.490 1.00 1.00 C ATOM 401 C TYR A 28 -0.276 -0.915 -4.816 1.00 1.00 C ATOM 402 O TYR A 28 -1.152 -0.059 -4.933 1.00 1.00 O ATOM 403 CB TYR A 28 -0.327 -2.183 -2.674 1.00 1.00 C ATOM 404 CG TYR A 28 -0.391 -3.534 -3.374 1.00 1.00 C ATOM 405 CD1 TYR A 28 0.690 -4.433 -3.304 1.00 1.00 C ATOM 406 CD2 TYR A 28 -1.507 -3.865 -4.168 1.00 1.00 C ATOM 407 CE1 TYR A 28 0.681 -5.630 -4.038 1.00 1.00 C ATOM 408 CE2 TYR A 28 -1.527 -5.069 -4.893 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.430 -5.957 -4.841 1.00 1.00 C ATOM 410 OH TYR A 28 -0.415 -7.112 -5.562 1.00 1.00 O ATOM 0 H TYR A 28 -0.193 0.265 -2.081 1.00 1.00 H new ATOM 0 HA TYR A 28 1.444 -1.523 -3.652 1.00 1.00 H new ATOM 0 HB2 TYR A 28 0.152 -2.302 -1.702 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.339 -1.825 -2.488 1.00 1.00 H new ATOM 0 HD1 TYR A 28 1.538 -4.199 -2.677 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.350 -3.191 -4.220 1.00 1.00 H new ATOM 0 HE1 TYR A 28 1.526 -6.301 -3.987 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -2.389 -5.317 -5.495 1.00 1.00 H new ATOM 0 HH TYR A 28 -1.253 -7.196 -6.063 1.00 1.00 H new ATOM 420 N SER A 29 0.229 -1.510 -5.884 1.00 1.00 N ATOM 421 CA SER A 29 -0.398 -1.512 -7.188 1.00 1.00 C ATOM 422 C SER A 29 -0.754 -2.932 -7.612 1.00 1.00 C ATOM 423 O SER A 29 0.188 -3.668 -7.903 1.00 1.00 O ATOM 424 CB SER A 29 0.545 -0.763 -8.109 1.00 1.00 C ATOM 425 OG SER A 29 0.361 0.595 -7.751 1.00 1.00 O ATOM 0 H SER A 29 1.113 -2.019 -5.863 1.00 1.00 H new ATOM 0 HA SER A 29 -1.361 -1.001 -7.206 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.579 -1.078 -7.965 1.00 1.00 H new ATOM 0 HB3 SER A 29 0.302 -0.937 -9.157 1.00 1.00 H new ATOM 0 HG SER A 29 1.043 1.145 -8.191 1.00 1.00 H new ATOM 431 N PRO A 30 -2.043 -3.303 -7.748 1.00 1.00 N ATOM 432 CA PRO A 30 -2.414 -4.612 -8.284 1.00 1.00 C ATOM 433 C PRO A 30 -2.010 -4.702 -9.760 1.00 1.00 C ATOM 434 O PRO A 30 -1.512 -5.717 -10.229 1.00 1.00 O ATOM 435 CB PRO A 30 -3.931 -4.713 -8.085 1.00 1.00 C ATOM 436 CG PRO A 30 -4.409 -3.266 -8.063 1.00 1.00 C ATOM 437 CD PRO A 30 -3.238 -2.533 -7.409 1.00 1.00 C ATOM 0 HA PRO A 30 -1.908 -5.438 -7.784 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.401 -5.274 -8.893 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -4.176 -5.226 -7.155 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.611 -2.891 -9.066 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.329 -3.152 -7.489 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.162 -1.511 -7.779 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.370 -2.472 -6.329 1.00 1.00 H new ATOM 445 N LEU A 31 -2.092 -3.576 -10.476 1.00 1.00 N ATOM 446 CA LEU A 31 -1.670 -3.417 -11.866 1.00 1.00 C ATOM 447 C LEU A 31 -0.157 -3.595 -12.050 1.00 1.00 C ATOM 448 O LEU A 31 0.315 -3.642 -13.182 1.00 1.00 O ATOM 449 CB LEU A 31 -2.133 -2.055 -12.391 1.00 1.00 C ATOM 450 CG LEU A 31 -3.626 -2.080 -12.763 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.115 -0.644 -12.901 1.00 1.00 C ATOM 452 CD2 LEU A 31 -3.903 -2.827 -14.076 1.00 1.00 C ATOM 0 H LEU A 31 -2.471 -2.715 -10.083 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.141 -4.209 -12.448 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -1.957 -1.291 -11.633 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.542 -1.779 -13.265 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.154 -2.612 -11.971 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.173 -0.644 -13.165 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -3.977 -0.120 -11.955 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -3.546 -0.139 -13.682 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -4.973 -2.811 -14.285 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.366 -2.341 -14.891 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.567 -3.860 -13.985 1.00 1.00 H new ATOM 464 N LEU A 32 0.612 -3.644 -10.960 1.00 1.00 N ATOM 465 CA LEU A 32 2.041 -3.935 -10.952 1.00 1.00 C ATOM 466 C LEU A 32 2.331 -5.175 -10.103 1.00 1.00 C ATOM 467 O LEU A 32 3.486 -5.595 -10.034 1.00 1.00 O ATOM 468 CB LEU A 32 2.769 -2.724 -10.365 1.00 1.00 C ATOM 469 CG LEU A 32 2.968 -1.585 -11.385 1.00 1.00 C ATOM 470 CD1 LEU A 32 3.356 -0.293 -10.657 1.00 1.00 C ATOM 471 CD2 LEU A 32 4.057 -1.922 -12.411 1.00 1.00 C ATOM 0 H LEU A 32 0.239 -3.475 -10.026 1.00 1.00 H new ATOM 0 HA LEU A 32 2.384 -4.132 -11.968 1.00 1.00 H new ATOM 0 HB2 LEU A 32 2.204 -2.346 -9.513 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.742 -3.040 -9.988 1.00 1.00 H new ATOM 0 HG LEU A 32 2.024 -1.454 -11.914 1.00 1.00 H new ATOM 0 HD11 LEU A 32 3.495 0.507 -11.384 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.565 -0.016 -9.960 1.00 1.00 H new ATOM 0 HD13 LEU A 32 4.285 -0.449 -10.108 1.00 1.00 H new ATOM 0 HD21 LEU A 32 4.166 -1.094 -13.111 1.00 1.00 H new ATOM 0 HD22 LEU A 32 5.003 -2.089 -11.896 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.777 -2.824 -12.956 1.00 1.00 H new ATOM 483 N GLN A 33 1.300 -5.728 -9.453 1.00 1.00 N ATOM 484 CA GLN A 33 1.335 -6.816 -8.497 1.00 1.00 C ATOM 485 C GLN A 33 2.433 -6.553 -7.448 1.00 1.00 C ATOM 486 O GLN A 33 3.144 -7.475 -7.040 1.00 1.00 O ATOM 487 CB GLN A 33 1.455 -8.140 -9.278 1.00 1.00 C ATOM 488 CG GLN A 33 1.005 -9.348 -8.446 1.00 1.00 C ATOM 489 CD GLN A 33 2.072 -10.442 -8.363 1.00 1.00 C ATOM 490 OE1 GLN A 33 1.893 -11.563 -8.825 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.216 -10.161 -7.762 1.00 1.00 N ATOM 0 H GLN A 33 0.349 -5.392 -9.601 1.00 1.00 H new ATOM 0 HA GLN A 33 0.417 -6.891 -7.915 1.00 1.00 H new ATOM 0 HB2 GLN A 33 0.852 -8.081 -10.184 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.489 -8.282 -9.592 1.00 1.00 H new ATOM 0 HG2 GLN A 33 0.753 -9.016 -7.439 1.00 1.00 H new ATOM 0 HG3 GLN A 33 0.097 -9.765 -8.881 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.374 -9.231 -7.375 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.941 -10.875 -7.686 1.00 1.00 H new ATOM 500 N GLN A 34 2.640 -5.285 -7.054 1.00 1.00 N ATOM 501 CA GLN A 34 3.756 -4.934 -6.175 1.00 1.00 C ATOM 502 C GLN A 34 3.543 -3.536 -5.591 1.00 1.00 C ATOM 503 O GLN A 34 2.762 -2.742 -6.126 1.00 1.00 O ATOM 504 CB GLN A 34 5.013 -4.904 -7.069 1.00 1.00 C ATOM 505 CG GLN A 34 6.365 -5.067 -6.376 1.00 1.00 C ATOM 506 CD GLN A 34 7.545 -5.086 -7.350 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.624 -4.593 -7.027 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.408 -5.659 -8.536 1.00 1.00 N ATOM 0 H GLN A 34 2.053 -4.497 -7.329 1.00 1.00 H new ATOM 0 HA GLN A 34 3.845 -5.646 -5.355 1.00 1.00 H new ATOM 0 HB2 GLN A 34 4.917 -5.694 -7.814 1.00 1.00 H new ATOM 0 HB3 GLN A 34 5.022 -3.957 -7.609 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.502 -4.252 -5.666 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.362 -5.993 -5.802 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.513 -6.068 -8.804 1.00 1.00 H new ATOM 0 HE22 GLN A 34 8.197 -5.691 -9.181 1.00 1.00 H new ATOM 517 N CYS A 35 4.315 -3.179 -4.567 1.00 1.00 N ATOM 518 CA CYS A 35 4.308 -1.835 -4.001 1.00 1.00 C ATOM 519 C CYS A 35 5.407 -0.987 -4.622 1.00 1.00 C ATOM 520 O CYS A 35 6.522 -1.450 -4.885 1.00 1.00 O ATOM 521 CB CYS A 35 4.486 -1.830 -2.484 1.00 1.00 C ATOM 522 SG CYS A 35 3.106 -2.496 -1.527 1.00 1.00 S ATOM 0 H CYS A 35 4.964 -3.817 -4.106 1.00 1.00 H new ATOM 0 HA CYS A 35 3.328 -1.416 -4.229 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.382 -2.402 -2.241 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.665 -0.804 -2.162 1.00 1.00 H new ATOM 527 N HIS A 36 5.122 0.303 -4.774 1.00 1.00 N ATOM 528 CA HIS A 36 6.064 1.278 -5.327 1.00 1.00 C ATOM 529 C HIS A 36 5.954 2.631 -4.607 1.00 1.00 C ATOM 530 O HIS A 36 4.895 2.912 -4.040 1.00 1.00 O ATOM 531 CB HIS A 36 5.834 1.402 -6.847 1.00 1.00 C ATOM 532 CG HIS A 36 4.511 2.016 -7.245 1.00 1.00 C ATOM 533 ND1 HIS A 36 4.233 3.373 -7.270 1.00 1.00 N ATOM 534 CD2 HIS A 36 3.378 1.349 -7.628 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.952 3.531 -7.640 1.00 1.00 C ATOM 536 NE2 HIS A 36 2.427 2.317 -7.875 1.00 1.00 N ATOM 0 H HIS A 36 4.222 0.708 -4.515 1.00 1.00 H new ATOM 0 HA HIS A 36 7.084 0.930 -5.163 1.00 1.00 H new ATOM 0 HB2 HIS A 36 6.638 2.001 -7.273 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.905 0.410 -7.292 1.00 1.00 H new ATOM 0 HD1 HIS A 36 4.888 4.122 -7.046 1.00 1.00 H new ATOM 0 HD2 HIS A 36 3.254 0.280 -7.718 1.00 1.00 H new ATOM 0 HE1 HIS A 36 2.432 4.473 -7.733 1.00 1.00 H new ATOM 545 N PRO A 37 7.003 3.478 -4.619 1.00 1.00 N ATOM 546 CA PRO A 37 6.915 4.832 -4.075 1.00 1.00 C ATOM 547 C PRO A 37 5.916 5.638 -4.913 1.00 1.00 C ATOM 548 O PRO A 37 5.722 5.313 -6.091 1.00 1.00 O ATOM 549 CB PRO A 37 8.313 5.450 -4.202 1.00 1.00 C ATOM 550 CG PRO A 37 9.237 4.272 -4.497 1.00 1.00 C ATOM 551 CD PRO A 37 8.329 3.242 -5.166 1.00 1.00 C ATOM 0 HA PRO A 37 6.583 4.829 -3.037 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.347 6.189 -5.002 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.604 5.961 -3.284 1.00 1.00 H new ATOM 0 HG2 PRO A 37 10.058 4.564 -5.152 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.682 3.877 -3.584 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.333 3.361 -6.250 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.665 2.227 -4.955 1.00 1.00 H new ATOM 559 N PHE A 38 5.323 6.708 -4.387 1.00 1.00 N ATOM 560 CA PHE A 38 4.456 7.572 -5.172 1.00 1.00 C ATOM 561 C PHE A 38 4.473 8.965 -4.566 1.00 1.00 C ATOM 562 O PHE A 38 4.884 9.140 -3.416 1.00 1.00 O ATOM 563 CB PHE A 38 3.029 6.996 -5.263 1.00 1.00 C ATOM 564 CG PHE A 38 2.138 7.154 -4.041 1.00 1.00 C ATOM 565 CD1 PHE A 38 2.333 6.366 -2.890 1.00 1.00 C ATOM 566 CD2 PHE A 38 1.057 8.054 -4.078 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.441 6.471 -1.809 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.171 8.154 -2.995 1.00 1.00 C ATOM 569 CZ PHE A 38 0.355 7.355 -1.860 1.00 1.00 C ATOM 0 H PHE A 38 5.431 6.995 -3.414 1.00 1.00 H new ATOM 0 HA PHE A 38 4.826 7.631 -6.195 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.528 7.466 -6.110 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.107 5.933 -5.489 1.00 1.00 H new ATOM 0 HD1 PHE A 38 3.167 5.682 -2.838 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.908 8.674 -4.949 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.594 5.864 -0.929 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.655 8.849 -3.037 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.334 7.419 -1.031 1.00 1.00 H new ATOM 579 N VAL A 39 4.056 9.946 -5.362 1.00 1.00 N ATOM 580 CA VAL A 39 3.889 11.306 -4.897 1.00 1.00 C ATOM 581 C VAL A 39 2.490 11.366 -4.304 1.00 1.00 C ATOM 582 O VAL A 39 1.519 11.018 -4.973 1.00 1.00 O ATOM 583 CB VAL A 39 4.075 12.325 -6.044 1.00 1.00 C ATOM 584 CG1 VAL A 39 3.948 13.749 -5.494 1.00 1.00 C ATOM 585 CG2 VAL A 39 5.461 12.180 -6.694 1.00 1.00 C ATOM 0 H VAL A 39 3.826 9.813 -6.347 1.00 1.00 H new ATOM 0 HA VAL A 39 4.642 11.571 -4.155 1.00 1.00 H new ATOM 0 HB VAL A 39 3.306 12.131 -6.792 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.080 14.465 -6.305 1.00 1.00 H new ATOM 0 HG12 VAL A 39 2.961 13.881 -5.050 1.00 1.00 H new ATOM 0 HG13 VAL A 39 4.713 13.916 -4.735 1.00 1.00 H new ATOM 0 HG21 VAL A 39 5.564 12.909 -7.498 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.234 12.353 -5.945 1.00 1.00 H new ATOM 0 HG23 VAL A 39 5.569 11.174 -7.101 1.00 1.00 H new ATOM 595 N TYR A 40 2.404 11.781 -3.052 1.00 1.00 N ATOM 596 CA TYR A 40 1.187 12.050 -2.316 1.00 1.00 C ATOM 597 C TYR A 40 1.238 13.559 -2.011 1.00 1.00 C ATOM 598 O TYR A 40 2.290 14.185 -2.167 1.00 1.00 O ATOM 599 CB TYR A 40 1.147 11.100 -1.112 1.00 1.00 C ATOM 600 CG TYR A 40 0.206 11.489 -0.006 1.00 1.00 C ATOM 601 CD1 TYR A 40 -1.168 11.643 -0.259 1.00 1.00 C ATOM 602 CD2 TYR A 40 0.730 11.747 1.270 1.00 1.00 C ATOM 603 CE1 TYR A 40 -2.012 12.093 0.766 1.00 1.00 C ATOM 604 CE2 TYR A 40 -0.116 12.154 2.307 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.497 12.330 2.058 1.00 1.00 C ATOM 606 OH TYR A 40 -2.318 12.762 3.043 1.00 1.00 O ATOM 0 H TYR A 40 3.238 11.949 -2.489 1.00 1.00 H new ATOM 0 HA TYR A 40 0.251 11.857 -2.840 1.00 1.00 H new ATOM 0 HB2 TYR A 40 0.872 10.106 -1.466 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.153 11.024 -0.699 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.570 11.416 -1.235 1.00 1.00 H new ATOM 0 HD2 TYR A 40 1.788 11.631 1.452 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -3.060 12.259 0.566 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.284 12.333 3.294 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.924 13.446 2.688 1.00 1.00 H new ATOM 616 N GLY A 41 0.126 14.187 -1.631 1.00 1.00 N ATOM 617 CA GLY A 41 0.052 15.634 -1.453 1.00 1.00 C ATOM 618 C GLY A 41 0.082 16.111 -0.004 1.00 1.00 C ATOM 619 O GLY A 41 -0.004 17.317 0.226 1.00 1.00 O ATOM 0 H GLY A 41 -0.751 13.704 -1.438 1.00 1.00 H new ATOM 0 HA2 GLY A 41 0.884 16.093 -1.987 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.865 15.995 -1.919 1.00 1.00 H new ATOM 623 N GLY A 42 0.155 15.202 0.971 1.00 1.00 N ATOM 624 CA GLY A 42 0.107 15.491 2.406 1.00 1.00 C ATOM 625 C GLY A 42 -1.300 15.839 2.896 1.00 1.00 C ATOM 626 O GLY A 42 -1.665 15.478 4.009 1.00 1.00 O ATOM 0 H GLY A 42 0.253 14.206 0.775 1.00 1.00 H new ATOM 0 HA2 GLY A 42 0.475 14.626 2.958 1.00 1.00 H new ATOM 0 HA3 GLY A 42 0.779 16.320 2.627 1.00 1.00 H new ATOM 630 N CYS A 43 -2.071 16.555 2.082 1.00 1.00 N ATOM 631 CA CYS A 43 -3.474 16.872 2.287 1.00 1.00 C ATOM 632 C CYS A 43 -4.306 15.704 1.727 1.00 1.00 C ATOM 633 O CYS A 43 -3.755 14.624 1.485 1.00 1.00 O ATOM 634 CB CYS A 43 -3.784 18.241 1.693 1.00 1.00 C ATOM 635 SG CYS A 43 -3.886 18.321 -0.101 1.00 1.00 S ATOM 0 H CYS A 43 -1.709 16.950 1.214 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.735 16.965 3.341 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.731 18.588 2.106 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -3.017 18.940 2.024 1.00 1.00 H new ATOM 640 N GLU A 44 -5.632 15.851 1.677 1.00 1.00 N ATOM 641 CA GLU A 44 -6.609 14.863 1.213 1.00 1.00 C ATOM 642 C GLU A 44 -6.076 13.988 0.066 1.00 1.00 C ATOM 643 O GLU A 44 -5.534 14.486 -0.923 1.00 1.00 O ATOM 644 CB GLU A 44 -7.901 15.541 0.736 1.00 1.00 C ATOM 645 CG GLU A 44 -8.528 16.485 1.766 1.00 1.00 C ATOM 646 CD GLU A 44 -7.930 17.892 1.667 1.00 1.00 C ATOM 647 OE1 GLU A 44 -8.317 18.638 0.741 1.00 1.00 O ATOM 648 OE2 GLU A 44 -7.015 18.170 2.474 1.00 1.00 O ATOM 0 H GLU A 44 -6.080 16.717 1.978 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.809 14.226 2.074 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.690 16.102 -0.174 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.627 14.772 0.475 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.606 16.534 1.610 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.369 16.090 2.769 1.00 1.00 H new ATOM 655 N GLY A 45 -6.287 12.679 0.166 1.00 1.00 N ATOM 656 CA GLY A 45 -5.867 11.666 -0.789 1.00 1.00 C ATOM 657 C GLY A 45 -6.547 10.356 -0.401 1.00 1.00 C ATOM 658 O GLY A 45 -7.451 10.365 0.440 1.00 1.00 O ATOM 0 H GLY A 45 -6.784 12.277 0.961 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -6.145 11.956 -1.802 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.783 11.553 -0.776 1.00 1.00 H new ATOM 662 N ASN A 46 -6.124 9.228 -0.981 1.00 1.00 N ATOM 663 CA ASN A 46 -6.778 7.952 -0.681 1.00 1.00 C ATOM 664 C ASN A 46 -6.026 7.269 0.456 1.00 1.00 C ATOM 665 O ASN A 46 -4.951 7.693 0.878 1.00 1.00 O ATOM 666 CB ASN A 46 -6.838 6.968 -1.871 1.00 1.00 C ATOM 667 CG ASN A 46 -7.428 7.510 -3.168 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.893 8.636 -3.250 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.441 6.712 -4.220 1.00 1.00 N ATOM 0 H ASN A 46 -5.351 9.172 -1.644 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.808 8.196 -0.419 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.827 6.617 -2.076 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.421 6.099 -1.567 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -7.839 7.036 -5.101 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -7.053 5.771 -4.151 1.00 1.00 H new ATOM 676 N GLY A 47 -6.583 6.146 0.898 1.00 1.00 N ATOM 677 CA GLY A 47 -6.099 5.396 2.049 1.00 1.00 C ATOM 678 C GLY A 47 -4.943 4.464 1.702 1.00 1.00 C ATOM 679 O GLY A 47 -4.317 3.926 2.609 1.00 1.00 O ATOM 0 H GLY A 47 -7.400 5.724 0.456 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.778 6.093 2.823 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.919 4.811 2.467 1.00 1.00 H new ATOM 683 N ASN A 48 -4.655 4.261 0.410 1.00 1.00 N ATOM 684 CA ASN A 48 -3.506 3.486 -0.038 1.00 1.00 C ATOM 685 C ASN A 48 -2.260 4.325 0.212 1.00 1.00 C ATOM 686 O ASN A 48 -1.802 5.051 -0.673 1.00 1.00 O ATOM 687 CB ASN A 48 -3.642 3.092 -1.516 1.00 1.00 C ATOM 688 CG ASN A 48 -2.526 2.134 -1.952 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.545 1.892 -1.258 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.666 1.511 -3.099 1.00 1.00 N ATOM 0 H ASN A 48 -5.220 4.635 -0.353 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.439 2.551 0.517 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.611 2.620 -1.679 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.615 3.988 -2.136 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -1.964 0.836 -3.402 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.477 1.702 -3.687 1.00 1.00 H new ATOM 697 N ASN A 49 -1.776 4.310 1.453 1.00 1.00 N ATOM 698 CA ASN A 49 -0.676 5.142 1.892 1.00 1.00 C ATOM 699 C ASN A 49 0.116 4.334 2.913 1.00 1.00 C ATOM 700 O ASN A 49 -0.335 4.097 4.036 1.00 1.00 O ATOM 701 CB ASN A 49 -1.296 6.410 2.511 1.00 1.00 C ATOM 702 CG ASN A 49 -0.299 7.535 2.736 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.722 7.377 3.399 1.00 1.00 O ATOM 704 ND2 ASN A 49 -0.591 8.709 2.193 1.00 1.00 N ATOM 0 H ASN A 49 -2.148 3.707 2.187 1.00 1.00 H new ATOM 0 HA ASN A 49 -0.003 5.438 1.087 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.093 6.769 1.859 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -1.757 6.150 3.464 1.00 1.00 H new ATOM 0 HD21 ASN A 49 0.038 9.501 2.323 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -1.444 8.820 1.645 1.00 1.00 H new ATOM 711 N PHE A 50 1.342 3.975 2.552 1.00 1.00 N ATOM 712 CA PHE A 50 2.219 3.122 3.323 1.00 1.00 C ATOM 713 C PHE A 50 3.464 3.908 3.645 1.00 1.00 C ATOM 714 O PHE A 50 3.849 4.879 2.981 1.00 1.00 O ATOM 715 CB PHE A 50 2.480 1.772 2.637 1.00 1.00 C ATOM 716 CG PHE A 50 1.199 0.952 2.582 1.00 1.00 C ATOM 717 CD1 PHE A 50 0.876 0.085 3.647 1.00 1.00 C ATOM 718 CD2 PHE A 50 0.240 1.191 1.578 1.00 1.00 C ATOM 719 CE1 PHE A 50 -0.404 -0.493 3.729 1.00 1.00 C ATOM 720 CE2 PHE A 50 -1.038 0.611 1.665 1.00 1.00 C ATOM 721 CZ PHE A 50 -1.372 -0.211 2.751 1.00 1.00 C ATOM 0 H PHE A 50 1.764 4.287 1.677 1.00 1.00 H new ATOM 0 HA PHE A 50 1.742 2.837 4.261 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.859 1.936 1.628 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.249 1.223 3.181 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.615 -0.136 4.403 1.00 1.00 H new ATOM 0 HD2 PHE A 50 0.488 1.823 0.738 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -0.643 -1.156 4.547 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -1.767 0.800 0.891 1.00 1.00 H new ATOM 0 HZ PHE A 50 -2.366 -0.624 2.835 1.00 1.00 H new ATOM 731 N HIS A 51 4.139 3.395 4.659 1.00 1.00 N ATOM 732 CA HIS A 51 5.287 4.021 5.276 1.00 1.00 C ATOM 733 C HIS A 51 6.595 3.546 4.681 1.00 1.00 C ATOM 734 O HIS A 51 7.601 4.241 4.781 1.00 1.00 O ATOM 735 CB HIS A 51 5.241 3.664 6.767 1.00 1.00 C ATOM 736 CG HIS A 51 3.828 3.691 7.320 1.00 1.00 C ATOM 737 ND1 HIS A 51 2.978 4.785 7.389 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.065 2.563 7.426 1.00 1.00 C ATOM 739 CE1 HIS A 51 1.719 4.314 7.536 1.00 1.00 C ATOM 740 NE2 HIS A 51 1.749 2.965 7.578 1.00 1.00 N ATOM 0 H HIS A 51 3.892 2.502 5.087 1.00 1.00 H new ATOM 0 HA HIS A 51 5.243 5.097 5.109 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.668 2.672 6.915 1.00 1.00 H new ATOM 0 HB3 HIS A 51 5.861 4.365 7.326 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.423 1.544 7.397 1.00 1.00 H new ATOM 0 HE1 HIS A 51 0.829 4.922 7.608 1.00 1.00 H new ATOM 0 HE2 HIS A 51 0.944 2.350 7.700 1.00 1.00 H new ATOM 749 N SER A 52 6.572 2.388 4.040 1.00 1.00 N ATOM 750 CA SER A 52 7.777 1.753 3.540 1.00 1.00 C ATOM 751 C SER A 52 7.392 0.662 2.557 1.00 1.00 C ATOM 752 O SER A 52 6.230 0.266 2.470 1.00 1.00 O ATOM 753 CB SER A 52 8.566 1.163 4.730 1.00 1.00 C ATOM 754 OG SER A 52 7.688 0.578 5.674 1.00 1.00 O ATOM 0 H SER A 52 5.717 1.864 3.853 1.00 1.00 H new ATOM 0 HA SER A 52 8.406 2.480 3.027 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.271 0.414 4.369 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.152 1.948 5.209 1.00 1.00 H new ATOM 0 HG SER A 52 8.210 0.139 6.378 1.00 1.00 H new ATOM 760 N ARG A 53 8.391 0.168 1.827 1.00 1.00 N ATOM 761 CA ARG A 53 8.244 -0.972 0.933 1.00 1.00 C ATOM 762 C ARG A 53 7.822 -2.181 1.756 1.00 1.00 C ATOM 763 O ARG A 53 6.842 -2.834 1.427 1.00 1.00 O ATOM 764 CB ARG A 53 9.573 -1.201 0.216 1.00 1.00 C ATOM 765 CG ARG A 53 9.539 -2.415 -0.704 1.00 1.00 C ATOM 766 CD ARG A 53 8.531 -2.349 -1.851 1.00 1.00 C ATOM 767 NE ARG A 53 8.539 -3.629 -2.561 1.00 1.00 N ATOM 768 CZ ARG A 53 8.795 -3.919 -3.837 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.904 -2.976 -4.766 1.00 1.00 N ATOM 770 NH2 ARG A 53 8.939 -5.191 -4.173 1.00 1.00 N ATOM 0 H ARG A 53 9.335 0.555 1.842 1.00 1.00 H new ATOM 0 HA ARG A 53 7.479 -0.794 0.177 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.825 -0.315 -0.367 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.363 -1.332 0.955 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.534 -2.556 -1.127 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.320 -3.298 -0.103 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.534 -2.138 -1.465 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.787 -1.538 -2.532 1.00 1.00 H new ATOM 0 HE ARG A 53 8.310 -4.436 -1.981 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.791 -1.995 -4.512 1.00 1.00 H new ATOM 0 HH12 ARG A 53 9.101 -3.233 -5.733 1.00 1.00 H new ATOM 0 HH21 ARG A 53 8.854 -5.919 -3.463 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.135 -5.444 -5.142 1.00 1.00 H new ATOM 784 N GLU A 54 8.584 -2.423 2.818 1.00 1.00 N ATOM 785 CA GLU A 54 8.384 -3.414 3.859 1.00 1.00 C ATOM 786 C GLU A 54 6.952 -3.446 4.346 1.00 1.00 C ATOM 787 O GLU A 54 6.243 -4.405 4.060 1.00 1.00 O ATOM 788 CB GLU A 54 9.418 -3.045 4.941 1.00 1.00 C ATOM 789 CG GLU A 54 9.217 -3.513 6.396 1.00 1.00 C ATOM 790 CD GLU A 54 8.490 -2.439 7.228 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.785 -1.235 7.019 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.546 -2.783 7.961 1.00 1.00 O ATOM 0 H GLU A 54 9.431 -1.880 2.982 1.00 1.00 H new ATOM 0 HA GLU A 54 8.540 -4.435 3.512 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.384 -3.427 4.609 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.494 -1.958 4.959 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.641 -4.438 6.408 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.184 -3.734 6.847 1.00 1.00 H new ATOM 799 N SER A 55 6.512 -2.371 4.992 1.00 1.00 N ATOM 800 CA SER A 55 5.189 -2.372 5.608 1.00 1.00 C ATOM 801 C SER A 55 4.079 -2.587 4.591 1.00 1.00 C ATOM 802 O SER A 55 3.048 -3.160 4.919 1.00 1.00 O ATOM 803 CB SER A 55 4.944 -1.127 6.480 1.00 1.00 C ATOM 804 OG SER A 55 5.081 0.108 5.783 1.00 1.00 O ATOM 0 H SER A 55 7.039 -1.505 5.102 1.00 1.00 H new ATOM 0 HA SER A 55 5.167 -3.229 6.281 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.941 -1.184 6.902 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.643 -1.139 7.316 1.00 1.00 H new ATOM 0 HG SER A 55 6.027 0.268 5.584 1.00 1.00 H new ATOM 810 N CYS A 56 4.264 -2.087 3.374 1.00 1.00 N ATOM 811 CA CYS A 56 3.303 -2.247 2.309 1.00 1.00 C ATOM 812 C CYS A 56 3.193 -3.675 1.847 1.00 1.00 C ATOM 813 O CYS A 56 2.086 -4.195 1.764 1.00 1.00 O ATOM 814 CB CYS A 56 3.771 -1.356 1.149 1.00 1.00 C ATOM 815 SG CYS A 56 2.625 -1.026 -0.204 1.00 1.00 S ATOM 0 H CYS A 56 5.093 -1.557 3.105 1.00 1.00 H new ATOM 0 HA CYS A 56 2.313 -1.963 2.667 1.00 1.00 H new ATOM 0 HB2 CYS A 56 4.072 -0.396 1.569 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.665 -1.811 0.722 1.00 1.00 H new ATOM 820 N GLU A 57 4.318 -4.292 1.518 1.00 1.00 N ATOM 821 CA GLU A 57 4.272 -5.649 1.008 1.00 1.00 C ATOM 822 C GLU A 57 3.874 -6.617 2.109 1.00 1.00 C ATOM 823 O GLU A 57 3.219 -7.611 1.796 1.00 1.00 O ATOM 824 CB GLU A 57 5.516 -6.013 0.195 1.00 1.00 C ATOM 825 CG GLU A 57 5.409 -5.200 -1.110 1.00 1.00 C ATOM 826 CD GLU A 57 6.339 -5.599 -2.244 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.463 -6.103 -2.003 1.00 1.00 O ATOM 828 OE2 GLU A 57 6.029 -5.201 -3.388 1.00 1.00 O ATOM 0 H GLU A 57 5.251 -3.886 1.593 1.00 1.00 H new ATOM 0 HA GLU A 57 3.478 -5.731 0.266 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.427 -5.763 0.739 1.00 1.00 H new ATOM 0 HB3 GLU A 57 5.551 -7.083 -0.011 1.00 1.00 H new ATOM 0 HG2 GLU A 57 4.383 -5.271 -1.471 1.00 1.00 H new ATOM 0 HG3 GLU A 57 5.592 -4.152 -0.873 1.00 1.00 H new ATOM 835 N ASP A 58 4.257 -6.369 3.369 1.00 1.00 N ATOM 836 CA ASP A 58 3.744 -7.237 4.421 1.00 1.00 C ATOM 837 C ASP A 58 2.264 -6.933 4.693 1.00 1.00 C ATOM 838 O ASP A 58 1.552 -7.871 5.068 1.00 1.00 O ATOM 839 CB ASP A 58 4.578 -7.200 5.708 1.00 1.00 C ATOM 840 CG ASP A 58 4.294 -8.478 6.509 1.00 1.00 C ATOM 841 OD1 ASP A 58 4.744 -9.565 6.083 1.00 1.00 O ATOM 842 OD2 ASP A 58 3.562 -8.467 7.522 1.00 1.00 O ATOM 0 H ASP A 58 4.882 -5.620 3.668 1.00 1.00 H new ATOM 0 HA ASP A 58 3.829 -8.260 4.053 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.639 -7.130 5.470 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.325 -6.319 6.298 1.00 1.00 H new ATOM 847 N ALA A 59 1.762 -5.692 4.468 1.00 1.00 N ATOM 848 CA ALA A 59 0.340 -5.435 4.681 1.00 1.00 C ATOM 849 C ALA A 59 -0.492 -6.095 3.585 1.00 1.00 C ATOM 850 O ALA A 59 -1.481 -6.764 3.888 1.00 1.00 O ATOM 851 CB ALA A 59 0.052 -3.931 4.726 1.00 1.00 C ATOM 0 H ALA A 59 2.307 -4.890 4.151 1.00 1.00 H new ATOM 0 HA ALA A 59 0.063 -5.865 5.643 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.014 -3.769 4.886 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.614 -3.477 5.542 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.351 -3.475 3.782 1.00 1.00 H new ATOM 857 N CYS A 60 -0.106 -5.891 2.323 1.00 1.00 N ATOM 858 CA CYS A 60 -0.851 -6.344 1.169 1.00 1.00 C ATOM 859 C CYS A 60 0.020 -7.016 0.114 1.00 1.00 C ATOM 860 O CYS A 60 0.472 -6.373 -0.835 1.00 1.00 O ATOM 861 CB CYS A 60 -1.636 -5.199 0.550 1.00 1.00 C ATOM 862 SG CYS A 60 -3.076 -4.705 1.511 1.00 1.00 S ATOM 0 H CYS A 60 0.752 -5.395 2.081 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.543 -7.103 1.535 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.976 -4.339 0.433 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.960 -5.491 -0.449 1.00 1.00 H new