USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 384 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 43 SER OG : rot -63:sc= 1.18 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0.17 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -167:sc= 0.807 (180deg=-0.304) USER MOD Set 2.2: A 26 THR OG1 : rot -22:sc= 1.1 USER MOD Set 3.1: A 16 CYS SG : rot -153:sc= 1.96 USER MOD Set 3.2: A 19 CYS SG : rot -127:sc= 0.527 USER MOD Set 3.3: A 49 CYS SG : rot -63:sc= 1.5 USER MOD Set 3.4: A 52 CYS SG : rot 15:sc= 2.36 USER MOD Set 4.1: A 8 GLN : amide:sc= 1.27 K(o=1.9,f=-4!) USER MOD Set 4.2: A 10 HIS : no HE2:sc= 0.639 K(o=1.9,f=-4) USER MOD Single : A 14 CYS SG : rot -143:sc= 0.55 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -138:sc= -1.4! (180deg=-2.86!) USER MOD Single : A 29 SER OG : rot -11:sc= 0.865 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 94:sc= 1.34 USER MOD Single : A 38 GLN : amide:sc= 0.486 X(o=0.49,f=-0.011) USER MOD Single : A 39 GLN : amide:sc= 0.876 K(o=0.88,f=-4.3!) USER MOD Single : A 46 SER OG : rot 4:sc= 1.09 USER MOD Single : A 54 THR OG1 : rot 96:sc= 1.27 USER MOD Single : A 55 ASN : amide:sc= 1.04 K(o=1,f=-0.053) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 92 N GLN A 8 9.420 -3.306 -1.414 1.00 0.00 N ATOM 93 CA GLN A 8 8.416 -2.930 -2.392 1.00 0.00 C ATOM 94 C GLN A 8 7.400 -1.923 -1.847 1.00 0.00 C ATOM 95 O GLN A 8 6.211 -2.225 -1.730 1.00 0.00 O ATOM 96 CB GLN A 8 7.770 -4.205 -2.942 1.00 0.00 C ATOM 97 CG GLN A 8 8.652 -4.897 -3.975 1.00 0.00 C ATOM 98 CD GLN A 8 7.903 -6.015 -4.692 1.00 0.00 C ATOM 99 OE1 GLN A 8 8.192 -7.192 -4.498 1.00 0.00 O ATOM 100 NE2 GLN A 8 6.932 -5.672 -5.531 1.00 0.00 N ATOM 0 HA GLN A 8 8.898 -2.399 -3.213 1.00 0.00 H new ATOM 0 HB2 GLN A 8 7.568 -4.892 -2.120 1.00 0.00 H new ATOM 0 HB3 GLN A 8 6.809 -3.958 -3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.002 -4.166 -4.704 1.00 0.00 H new ATOM 0 HG3 GLN A 8 9.536 -5.306 -3.485 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.708 -4.688 -5.677 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.410 -6.393 -6.029 1.00 0.00 H new ATOM 109 N ARG A 9 7.862 -0.690 -1.593 1.00 0.00 N ATOM 110 CA ARG A 9 6.996 0.476 -1.430 1.00 0.00 C ATOM 111 C ARG A 9 6.051 0.583 -2.633 1.00 0.00 C ATOM 112 O ARG A 9 6.481 0.937 -3.730 1.00 0.00 O ATOM 113 CB ARG A 9 7.826 1.752 -1.219 1.00 0.00 C ATOM 114 CG ARG A 9 6.949 2.910 -0.715 1.00 0.00 C ATOM 115 CD ARG A 9 7.281 3.332 0.721 1.00 0.00 C ATOM 116 NE ARG A 9 6.073 3.630 1.509 1.00 0.00 N ATOM 117 CZ ARG A 9 6.005 3.384 2.825 1.00 0.00 C ATOM 118 NH1 ARG A 9 7.110 3.259 3.556 1.00 0.00 N ATOM 119 NH2 ARG A 9 4.835 3.164 3.427 1.00 0.00 N ATOM 0 H ARG A 9 8.855 -0.477 -1.495 1.00 0.00 H new ATOM 0 HA ARG A 9 6.386 0.355 -0.534 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.622 1.556 -0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.305 2.036 -2.156 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.072 3.767 -1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.901 2.615 -0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.844 2.537 1.210 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.924 4.212 0.699 1.00 0.00 H new ATOM 0 HE ARG A 9 5.264 4.036 1.039 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.026 3.350 3.116 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.041 3.072 4.556 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.971 3.181 2.885 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.804 2.979 4.430 1.00 0.00 H new ATOM 133 N HIS A 10 4.780 0.240 -2.432 1.00 0.00 N ATOM 134 CA HIS A 10 3.739 0.171 -3.459 1.00 0.00 C ATOM 135 C HIS A 10 2.485 0.915 -2.987 1.00 0.00 C ATOM 136 O HIS A 10 2.004 0.704 -1.876 1.00 0.00 O ATOM 137 CB HIS A 10 3.389 -1.284 -3.784 1.00 0.00 C ATOM 138 CG HIS A 10 4.218 -1.967 -4.853 1.00 0.00 C ATOM 139 ND1 HIS A 10 3.706 -2.681 -5.913 1.00 0.00 N ATOM 140 CD2 HIS A 10 5.581 -2.074 -4.917 1.00 0.00 C ATOM 141 CE1 HIS A 10 4.738 -3.217 -6.587 1.00 0.00 C ATOM 142 NE2 HIS A 10 5.904 -2.894 -6.006 1.00 0.00 N ATOM 0 H HIS A 10 4.431 -0.009 -1.507 1.00 0.00 H new ATOM 0 HA HIS A 10 4.120 0.645 -4.364 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.473 -1.866 -2.866 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.344 -1.321 -4.090 1.00 0.00 H new ATOM 0 HD1 HIS A 10 2.718 -2.785 -6.146 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.285 -1.607 -4.245 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.642 -3.825 -7.475 1.00 0.00 H new ATOM 150 N LYS A 11 1.935 1.774 -3.852 1.00 0.00 N ATOM 151 CA LYS A 11 0.811 2.642 -3.557 1.00 0.00 C ATOM 152 C LYS A 11 -0.462 2.108 -4.208 1.00 0.00 C ATOM 153 O LYS A 11 -0.699 2.351 -5.391 1.00 0.00 O ATOM 154 CB LYS A 11 1.185 4.022 -4.075 1.00 0.00 C ATOM 155 CG LYS A 11 2.329 4.643 -3.249 1.00 0.00 C ATOM 156 CD LYS A 11 2.955 5.830 -3.977 1.00 0.00 C ATOM 157 CE LYS A 11 1.893 6.842 -4.399 1.00 0.00 C ATOM 158 NZ LYS A 11 1.328 7.582 -3.250 1.00 0.00 N ATOM 0 H LYS A 11 2.278 1.881 -4.807 1.00 0.00 H new ATOM 0 HA LYS A 11 0.605 2.687 -2.488 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.486 3.950 -5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.313 4.674 -4.039 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.947 4.967 -2.281 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.092 3.889 -3.055 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.685 6.314 -3.328 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.495 5.477 -4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.330 7.550 -5.104 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.090 6.324 -4.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.471 8.089 -3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.086 6.913 -2.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.029 8.265 -2.899 1.00 0.00 H new ATOM 172 N ILE A 12 -1.268 1.356 -3.454 1.00 0.00 N ATOM 173 CA ILE A 12 -2.421 0.637 -3.992 1.00 0.00 C ATOM 174 C ILE A 12 -3.677 1.475 -3.757 1.00 0.00 C ATOM 175 O ILE A 12 -4.243 1.486 -2.668 1.00 0.00 O ATOM 176 CB ILE A 12 -2.555 -0.789 -3.415 1.00 0.00 C ATOM 177 CG1 ILE A 12 -1.195 -1.513 -3.293 1.00 0.00 C ATOM 178 CG2 ILE A 12 -3.542 -1.567 -4.307 1.00 0.00 C ATOM 179 CD1 ILE A 12 -1.306 -2.840 -2.546 1.00 0.00 C ATOM 0 H ILE A 12 -1.137 1.230 -2.450 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.278 0.497 -5.063 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.936 -0.731 -2.395 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.792 -1.693 -4.290 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.487 -0.866 -2.775 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -3.658 -2.581 -3.924 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.510 -1.065 -4.303 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.158 -1.606 -5.326 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.323 -3.308 -2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.682 -2.660 -1.539 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.992 -3.500 -3.077 1.00 0.00 H new ATOM 191 N LEU A 13 -4.106 2.210 -4.775 1.00 0.00 N ATOM 192 CA LEU A 13 -5.303 3.034 -4.748 1.00 0.00 C ATOM 193 C LEU A 13 -6.544 2.166 -4.546 1.00 0.00 C ATOM 194 O LEU A 13 -6.986 1.511 -5.489 1.00 0.00 O ATOM 195 CB LEU A 13 -5.378 3.907 -6.005 1.00 0.00 C ATOM 196 CG LEU A 13 -6.404 5.043 -5.804 1.00 0.00 C ATOM 197 CD1 LEU A 13 -5.763 6.378 -6.179 1.00 0.00 C ATOM 198 CD2 LEU A 13 -7.703 4.816 -6.579 1.00 0.00 C ATOM 0 H LEU A 13 -3.614 2.249 -5.668 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.258 3.714 -3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.397 4.328 -6.224 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.662 3.298 -6.863 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.684 5.055 -4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.486 7.181 -6.038 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.895 6.556 -5.545 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.450 6.351 -7.223 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.385 5.647 -6.398 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.484 4.751 -7.645 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.167 3.887 -6.247 1.00 0.00 H new ATOM 210 N CYS A 14 -7.078 2.134 -3.318 1.00 0.00 N ATOM 211 CA CYS A 14 -8.314 1.403 -3.017 1.00 0.00 C ATOM 212 C CYS A 14 -9.508 2.362 -2.859 1.00 0.00 C ATOM 213 O CYS A 14 -9.364 3.572 -3.034 1.00 0.00 O ATOM 214 CB CYS A 14 -8.078 0.501 -1.800 1.00 0.00 C ATOM 215 SG CYS A 14 -6.757 -0.672 -2.215 1.00 0.00 S ATOM 0 H CYS A 14 -6.670 2.609 -2.513 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.581 0.758 -3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.798 1.098 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.992 -0.032 -1.538 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.019 -1.828 -1.681 1.00 0.00 H new ATOM 221 N VAL A 15 -10.703 1.850 -2.533 1.00 0.00 N ATOM 222 CA VAL A 15 -11.869 2.696 -2.269 1.00 0.00 C ATOM 223 C VAL A 15 -12.594 2.255 -0.996 1.00 0.00 C ATOM 224 O VAL A 15 -12.503 1.097 -0.580 1.00 0.00 O ATOM 225 CB VAL A 15 -12.823 2.792 -3.481 1.00 0.00 C ATOM 226 CG1 VAL A 15 -12.153 3.478 -4.681 1.00 0.00 C ATOM 227 CG2 VAL A 15 -13.391 1.428 -3.908 1.00 0.00 C ATOM 0 H VAL A 15 -10.885 0.850 -2.446 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.498 3.707 -2.102 1.00 0.00 H new ATOM 0 HB VAL A 15 -13.659 3.406 -3.146 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -12.856 3.526 -5.512 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -11.852 4.488 -4.402 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -11.274 2.908 -4.982 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -14.053 1.561 -4.763 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -12.572 0.763 -4.183 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -13.950 0.992 -3.080 1.00 0.00 H new ATOM 237 N CYS A 16 -13.315 3.203 -0.388 1.00 0.00 N ATOM 238 CA CYS A 16 -14.255 2.966 0.694 1.00 0.00 C ATOM 239 C CYS A 16 -15.483 2.244 0.137 1.00 0.00 C ATOM 240 O CYS A 16 -16.191 2.784 -0.706 1.00 0.00 O ATOM 241 CB CYS A 16 -14.673 4.301 1.317 1.00 0.00 C ATOM 242 SG CYS A 16 -15.754 4.012 2.743 1.00 0.00 S ATOM 0 H CYS A 16 -13.252 4.187 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 16 -13.786 2.351 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -13.789 4.859 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -15.190 4.911 0.576 1.00 0.00 H new ATOM 0 HG CYS A 16 -16.532 5.040 2.913 1.00 0.00 H new ATOM 247 N CYS A 17 -15.773 1.053 0.649 1.00 0.00 N ATOM 248 CA CYS A 17 -16.839 0.172 0.180 1.00 0.00 C ATOM 249 C CYS A 17 -18.234 0.827 0.214 1.00 0.00 C ATOM 250 O CYS A 17 -19.106 0.433 -0.556 1.00 0.00 O ATOM 251 CB CYS A 17 -16.788 -1.109 1.029 1.00 0.00 C ATOM 252 SG CYS A 17 -17.682 -2.464 0.221 1.00 0.00 S ATOM 0 H CYS A 17 -15.252 0.659 1.432 1.00 0.00 H new ATOM 0 HA CYS A 17 -16.672 -0.057 -0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -15.750 -1.400 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -17.223 -0.916 2.010 1.00 0.00 H new ATOM 0 HG CYS A 17 -17.617 -3.530 0.963 1.00 0.00 H new ATOM 258 N LYS A 18 -18.465 1.823 1.086 1.00 0.00 N ATOM 259 CA LYS A 18 -19.773 2.472 1.229 1.00 0.00 C ATOM 260 C LYS A 18 -19.897 3.669 0.299 1.00 0.00 C ATOM 261 O LYS A 18 -20.924 3.847 -0.348 1.00 0.00 O ATOM 262 CB LYS A 18 -20.062 2.937 2.673 1.00 0.00 C ATOM 263 CG LYS A 18 -19.171 2.317 3.753 1.00 0.00 C ATOM 264 CD LYS A 18 -19.743 2.600 5.146 1.00 0.00 C ATOM 265 CE LYS A 18 -18.935 1.837 6.197 1.00 0.00 C ATOM 266 NZ LYS A 18 -19.316 2.212 7.570 1.00 0.00 N ATOM 0 H LYS A 18 -17.750 2.198 1.709 1.00 0.00 H new ATOM 0 HA LYS A 18 -20.507 1.711 0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -19.955 4.021 2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -21.102 2.710 2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -19.094 1.241 3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -18.162 2.723 3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -19.710 3.670 5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -20.790 2.299 5.188 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -19.083 0.766 6.060 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.873 2.033 6.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -18.461 2.307 8.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.826 3.118 7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.930 1.476 7.973 1.00 0.00 H new ATOM 280 N CYS A 19 -18.871 4.524 0.311 1.00 0.00 N ATOM 281 CA CYS A 19 -18.930 5.867 -0.246 1.00 0.00 C ATOM 282 C CYS A 19 -18.018 6.046 -1.459 1.00 0.00 C ATOM 283 O CYS A 19 -17.949 7.150 -1.992 1.00 0.00 O ATOM 284 CB CYS A 19 -18.604 6.875 0.861 1.00 0.00 C ATOM 285 SG CYS A 19 -16.873 6.954 1.391 1.00 0.00 S ATOM 0 H CYS A 19 -17.964 4.293 0.716 1.00 0.00 H new ATOM 0 HA CYS A 19 -19.940 6.043 -0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -18.903 7.866 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -19.218 6.639 1.730 1.00 0.00 H new ATOM 0 HG CYS A 19 -16.808 6.818 2.682 1.00 0.00 H new ATOM 290 N ASP A 20 -17.309 4.985 -1.870 1.00 0.00 N ATOM 291 CA ASP A 20 -16.383 4.935 -3.002 1.00 0.00 C ATOM 292 C ASP A 20 -15.234 5.951 -2.870 1.00 0.00 C ATOM 293 O ASP A 20 -14.578 6.325 -3.840 1.00 0.00 O ATOM 294 CB ASP A 20 -17.199 5.020 -4.295 1.00 0.00 C ATOM 295 CG ASP A 20 -16.367 4.750 -5.552 1.00 0.00 C ATOM 296 OD1 ASP A 20 -15.626 3.740 -5.537 1.00 0.00 O ATOM 297 OD2 ASP A 20 -16.534 5.511 -6.531 1.00 0.00 O ATOM 0 H ASP A 20 -17.373 4.087 -1.390 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.851 3.984 -3.021 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -18.018 4.302 -4.248 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -17.647 6.011 -4.370 1.00 0.00 H new ATOM 302 N GLY A 21 -14.964 6.403 -1.637 1.00 0.00 N ATOM 303 CA GLY A 21 -13.948 7.413 -1.384 1.00 0.00 C ATOM 304 C GLY A 21 -12.560 6.827 -1.585 1.00 0.00 C ATOM 305 O GLY A 21 -12.288 5.698 -1.181 1.00 0.00 O ATOM 0 H GLY A 21 -15.444 6.076 -0.798 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -14.093 8.260 -2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -14.047 7.791 -0.366 1.00 0.00 H new ATOM 309 N ARG A 22 -11.689 7.637 -2.182 1.00 0.00 N ATOM 310 CA ARG A 22 -10.336 7.310 -2.614 1.00 0.00 C ATOM 311 C ARG A 22 -9.490 6.996 -1.394 1.00 0.00 C ATOM 312 O ARG A 22 -9.135 7.911 -0.648 1.00 0.00 O ATOM 313 CB ARG A 22 -9.769 8.492 -3.423 1.00 0.00 C ATOM 314 CG ARG A 22 -8.357 8.288 -4.009 1.00 0.00 C ATOM 315 CD ARG A 22 -7.216 8.819 -3.120 1.00 0.00 C ATOM 316 NE ARG A 22 -5.936 8.867 -3.857 1.00 0.00 N ATOM 317 CZ ARG A 22 -4.702 8.932 -3.329 1.00 0.00 C ATOM 318 NH1 ARG A 22 -4.535 9.157 -2.026 1.00 0.00 N ATOM 319 NH2 ARG A 22 -3.631 8.734 -4.104 1.00 0.00 N ATOM 0 H ARG A 22 -11.929 8.606 -2.390 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.333 6.431 -3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.454 8.709 -4.243 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.752 9.372 -2.781 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.200 7.224 -4.184 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.305 8.782 -4.979 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.468 9.816 -2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.109 8.181 -2.243 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.996 8.849 -4.875 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.347 9.281 -1.422 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.595 9.205 -1.633 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.750 8.533 -5.097 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.695 8.784 -3.702 1.00 0.00 H new ATOM 333 N ILE A 23 -9.133 5.727 -1.215 1.00 0.00 N ATOM 334 CA ILE A 23 -8.044 5.357 -0.334 1.00 0.00 C ATOM 335 C ILE A 23 -6.819 5.191 -1.236 1.00 0.00 C ATOM 336 O ILE A 23 -6.943 4.764 -2.377 1.00 0.00 O ATOM 337 CB ILE A 23 -8.330 4.027 0.411 1.00 0.00 C ATOM 338 CG1 ILE A 23 -9.794 3.756 0.819 1.00 0.00 C ATOM 339 CG2 ILE A 23 -7.408 3.909 1.634 1.00 0.00 C ATOM 340 CD1 ILE A 23 -10.410 4.736 1.819 1.00 0.00 C ATOM 0 H ILE A 23 -9.589 4.938 -1.674 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.899 6.117 0.433 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.121 3.255 -0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.406 3.757 -0.083 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.851 2.753 1.243 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.612 2.973 2.155 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.368 3.924 1.308 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.589 4.746 2.308 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.439 4.443 2.028 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.833 4.722 2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.397 5.741 1.398 1.00 0.00 H new ATOM 352 N GLU A 24 -5.610 5.411 -0.738 1.00 0.00 N ATOM 353 CA GLU A 24 -4.426 4.901 -1.402 1.00 0.00 C ATOM 354 C GLU A 24 -3.529 4.280 -0.363 1.00 0.00 C ATOM 355 O GLU A 24 -3.075 4.945 0.569 1.00 0.00 O ATOM 356 CB GLU A 24 -3.757 5.989 -2.220 1.00 0.00 C ATOM 357 CG GLU A 24 -2.529 5.499 -2.991 1.00 0.00 C ATOM 358 CD GLU A 24 -1.352 6.416 -2.690 1.00 0.00 C ATOM 359 OE1 GLU A 24 -1.365 7.578 -3.177 1.00 0.00 O ATOM 360 OE2 GLU A 24 -0.406 5.963 -1.999 1.00 0.00 O ATOM 0 H GLU A 24 -5.427 5.936 0.117 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.686 4.124 -2.121 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.480 6.400 -2.925 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.461 6.802 -1.557 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.290 4.475 -2.705 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.736 5.492 -4.061 1.00 0.00 H new ATOM 367 N LEU A 25 -3.350 2.971 -0.511 1.00 0.00 N ATOM 368 CA LEU A 25 -2.582 2.195 0.416 1.00 0.00 C ATOM 369 C LEU A 25 -1.107 2.423 0.079 1.00 0.00 C ATOM 370 O LEU A 25 -0.559 1.659 -0.714 1.00 0.00 O ATOM 371 CB LEU A 25 -2.961 0.701 0.376 1.00 0.00 C ATOM 372 CG LEU A 25 -4.464 0.391 0.428 1.00 0.00 C ATOM 373 CD1 LEU A 25 -4.653 -1.128 0.477 1.00 0.00 C ATOM 374 CD2 LEU A 25 -5.150 1.012 1.650 1.00 0.00 C ATOM 0 H LEU A 25 -3.740 2.431 -1.283 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.790 2.513 1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.551 0.266 -0.535 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.477 0.200 1.214 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.921 0.822 -0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.717 -1.361 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.214 -1.578 -0.413 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.163 -1.527 1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.211 0.762 1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.696 0.621 2.560 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.032 2.095 1.622 1.00 0.00 H new ATOM 386 N THR A 26 -0.469 3.479 0.602 1.00 0.00 N ATOM 387 CA THR A 26 0.983 3.641 0.478 1.00 0.00 C ATOM 388 C THR A 26 1.681 2.608 1.382 1.00 0.00 C ATOM 389 O THR A 26 2.220 2.945 2.443 1.00 0.00 O ATOM 390 CB THR A 26 1.462 5.073 0.801 1.00 0.00 C ATOM 391 OG1 THR A 26 0.803 6.129 0.119 1.00 0.00 O ATOM 392 CG2 THR A 26 2.976 5.174 0.527 1.00 0.00 C ATOM 0 H THR A 26 -0.934 4.230 1.112 1.00 0.00 H new ATOM 0 HA THR A 26 1.251 3.468 -0.564 1.00 0.00 H new ATOM 0 HB THR A 26 1.211 5.216 1.852 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.388 5.782 -0.698 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.320 6.183 0.753 1.00 0.00 H new ATOM 0 HG22 THR A 26 3.508 4.460 1.155 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.172 4.951 -0.522 1.00 0.00 H new ATOM 400 N VAL A 27 1.687 1.345 0.964 1.00 0.00 N ATOM 401 CA VAL A 27 2.265 0.251 1.729 1.00 0.00 C ATOM 402 C VAL A 27 3.633 -0.097 1.156 1.00 0.00 C ATOM 403 O VAL A 27 4.112 0.493 0.190 1.00 0.00 O ATOM 404 CB VAL A 27 1.302 -0.960 1.770 1.00 0.00 C ATOM 405 CG1 VAL A 27 0.050 -0.602 2.582 1.00 0.00 C ATOM 406 CG2 VAL A 27 0.905 -1.487 0.381 1.00 0.00 C ATOM 0 H VAL A 27 1.285 1.052 0.073 1.00 0.00 H new ATOM 0 HA VAL A 27 2.409 0.557 2.765 1.00 0.00 H new ATOM 0 HB VAL A 27 1.847 -1.771 2.253 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.624 -1.458 2.607 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.339 -0.338 3.599 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.456 0.244 2.117 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.229 -2.335 0.493 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.405 -0.696 -0.179 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.799 -1.804 -0.157 1.00 0.00 H new ATOM 416 N GLU A 28 4.273 -1.061 1.788 1.00 0.00 N ATOM 417 CA GLU A 28 5.509 -1.711 1.417 1.00 0.00 C ATOM 418 C GLU A 28 5.191 -3.203 1.489 1.00 0.00 C ATOM 419 O GLU A 28 4.770 -3.686 2.545 1.00 0.00 O ATOM 420 CB GLU A 28 6.654 -1.294 2.347 1.00 0.00 C ATOM 421 CG GLU A 28 6.565 0.149 2.859 1.00 0.00 C ATOM 422 CD GLU A 28 5.766 0.338 4.169 1.00 0.00 C ATOM 423 OE1 GLU A 28 4.705 -0.303 4.336 1.00 0.00 O ATOM 424 OE2 GLU A 28 6.154 1.242 4.952 1.00 0.00 O ATOM 0 H GLU A 28 3.902 -1.444 2.658 1.00 0.00 H new ATOM 0 HA GLU A 28 5.855 -1.432 0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.674 -1.969 3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.599 -1.421 1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.576 0.526 3.012 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.110 0.765 2.083 1.00 0.00 H new ATOM 431 N SER A 29 5.181 -3.929 0.367 1.00 0.00 N ATOM 432 CA SER A 29 4.670 -5.272 0.336 1.00 0.00 C ATOM 433 C SER A 29 5.258 -6.024 -0.846 1.00 0.00 C ATOM 434 O SER A 29 5.168 -5.585 -1.992 1.00 0.00 O ATOM 435 CB SER A 29 3.172 -5.172 0.189 1.00 0.00 C ATOM 436 OG SER A 29 2.588 -4.599 1.347 1.00 0.00 O ATOM 0 H SER A 29 5.528 -3.591 -0.531 1.00 0.00 H new ATOM 0 HA SER A 29 4.937 -5.811 1.245 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.928 -4.567 -0.684 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.752 -6.163 0.017 1.00 0.00 H new ATOM 0 HG SER A 29 3.255 -4.559 2.064 1.00 0.00 H new ATOM 442 N SER A 30 5.863 -7.163 -0.531 1.00 0.00 N ATOM 443 CA SER A 30 6.586 -8.012 -1.467 1.00 0.00 C ATOM 444 C SER A 30 5.627 -8.588 -2.509 1.00 0.00 C ATOM 445 O SER A 30 4.463 -8.838 -2.202 1.00 0.00 O ATOM 446 CB SER A 30 7.246 -9.159 -0.696 1.00 0.00 C ATOM 447 OG SER A 30 8.051 -8.652 0.353 1.00 0.00 O ATOM 0 H SER A 30 5.863 -7.534 0.419 1.00 0.00 H new ATOM 0 HA SER A 30 7.345 -7.418 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.480 -9.819 -0.288 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.855 -9.757 -1.373 1.00 0.00 H new ATOM 0 HG SER A 30 8.464 -9.397 0.837 1.00 0.00 H new ATOM 453 N ALA A 31 6.134 -8.876 -3.712 1.00 0.00 N ATOM 454 CA ALA A 31 5.356 -9.250 -4.887 1.00 0.00 C ATOM 455 C ALA A 31 4.249 -10.254 -4.626 1.00 0.00 C ATOM 456 O ALA A 31 3.138 -10.063 -5.105 1.00 0.00 O ATOM 457 CB ALA A 31 6.282 -9.864 -5.942 1.00 0.00 C ATOM 0 H ALA A 31 7.137 -8.853 -3.896 1.00 0.00 H new ATOM 0 HA ALA A 31 4.887 -8.324 -5.219 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.699 -10.143 -6.820 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.042 -9.136 -6.227 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.765 -10.750 -5.531 1.00 0.00 H new ATOM 463 N GLU A 32 4.563 -11.347 -3.936 1.00 0.00 N ATOM 464 CA GLU A 32 3.660 -12.479 -3.866 1.00 0.00 C ATOM 465 C GLU A 32 2.501 -12.198 -2.901 1.00 0.00 C ATOM 466 O GLU A 32 1.347 -12.554 -3.163 1.00 0.00 O ATOM 467 CB GLU A 32 4.490 -13.705 -3.471 1.00 0.00 C ATOM 468 CG GLU A 32 3.771 -15.001 -3.837 1.00 0.00 C ATOM 469 CD GLU A 32 3.564 -15.148 -5.346 1.00 0.00 C ATOM 470 OE1 GLU A 32 4.522 -15.556 -6.033 1.00 0.00 O ATOM 471 OE2 GLU A 32 2.441 -14.810 -5.794 1.00 0.00 O ATOM 0 H GLU A 32 5.435 -11.467 -3.421 1.00 0.00 H new ATOM 0 HA GLU A 32 3.189 -12.668 -4.831 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.457 -13.669 -3.972 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.685 -13.685 -2.399 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.347 -15.849 -3.468 1.00 0.00 H new ATOM 0 HG3 GLU A 32 2.803 -15.030 -3.336 1.00 0.00 H new ATOM 478 N ASP A 33 2.799 -11.488 -1.811 1.00 0.00 N ATOM 479 CA ASP A 33 1.816 -10.918 -0.910 1.00 0.00 C ATOM 480 C ASP A 33 1.007 -9.848 -1.644 1.00 0.00 C ATOM 481 O ASP A 33 -0.222 -9.886 -1.631 1.00 0.00 O ATOM 482 CB ASP A 33 2.526 -10.347 0.323 1.00 0.00 C ATOM 483 CG ASP A 33 1.561 -9.546 1.192 1.00 0.00 C ATOM 484 OD1 ASP A 33 0.625 -10.172 1.733 1.00 0.00 O ATOM 485 OD2 ASP A 33 1.779 -8.320 1.288 1.00 0.00 O ATOM 0 H ASP A 33 3.760 -11.293 -1.530 1.00 0.00 H new ATOM 0 HA ASP A 33 1.122 -11.688 -0.573 1.00 0.00 H new ATOM 0 HB2 ASP A 33 2.957 -11.160 0.907 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.352 -9.709 0.008 1.00 0.00 H new ATOM 490 N LEU A 34 1.681 -8.935 -2.354 1.00 0.00 N ATOM 491 CA LEU A 34 1.024 -7.838 -3.049 1.00 0.00 C ATOM 492 C LEU A 34 0.109 -8.353 -4.159 1.00 0.00 C ATOM 493 O LEU A 34 -0.991 -7.827 -4.340 1.00 0.00 O ATOM 494 CB LEU A 34 2.073 -6.865 -3.591 1.00 0.00 C ATOM 495 CG LEU A 34 1.410 -5.619 -4.224 1.00 0.00 C ATOM 496 CD1 LEU A 34 1.872 -4.359 -3.492 1.00 0.00 C ATOM 497 CD2 LEU A 34 1.786 -5.518 -5.707 1.00 0.00 C ATOM 0 H LEU A 34 2.696 -8.942 -2.459 1.00 0.00 H new ATOM 0 HA LEU A 34 0.392 -7.303 -2.340 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.737 -6.556 -2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.690 -7.369 -4.335 1.00 0.00 H new ATOM 0 HG LEU A 34 0.328 -5.713 -4.136 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.402 -3.484 -3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.588 -4.424 -2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.955 -4.269 -3.570 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.314 -4.637 -6.143 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.869 -5.434 -5.803 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.443 -6.410 -6.231 1.00 0.00 H new ATOM 509 N ARG A 35 0.513 -9.388 -4.904 1.00 0.00 N ATOM 510 CA ARG A 35 -0.365 -10.107 -5.787 1.00 0.00 C ATOM 511 C ARG A 35 -1.523 -10.636 -4.961 1.00 0.00 C ATOM 512 O ARG A 35 -2.645 -10.210 -5.183 1.00 0.00 O ATOM 513 CB ARG A 35 0.433 -11.223 -6.462 1.00 0.00 C ATOM 514 CG ARG A 35 -0.383 -11.903 -7.553 1.00 0.00 C ATOM 515 CD ARG A 35 0.082 -13.346 -7.737 1.00 0.00 C ATOM 516 NE ARG A 35 -0.981 -14.285 -7.328 1.00 0.00 N ATOM 517 CZ ARG A 35 -1.148 -14.763 -6.087 1.00 0.00 C ATOM 518 NH1 ARG A 35 -0.143 -14.839 -5.224 1.00 0.00 N ATOM 519 NH2 ARG A 35 -2.366 -15.134 -5.702 1.00 0.00 N ATOM 0 H ARG A 35 1.470 -9.741 -4.899 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.771 -9.472 -6.574 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.347 -10.812 -6.891 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.734 -11.960 -5.717 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.441 -11.885 -7.291 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.277 -11.357 -8.490 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.347 -13.519 -8.780 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.980 -13.524 -7.146 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.638 -14.594 -8.044 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.789 -14.529 -5.498 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.303 -15.208 -4.286 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.152 -15.052 -6.347 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.514 -15.500 -4.762 1.00 0.00 H new ATOM 533 N THR A 36 -1.276 -11.530 -4.007 1.00 0.00 N ATOM 534 CA THR A 36 -2.341 -12.232 -3.304 1.00 0.00 C ATOM 535 C THR A 36 -3.375 -11.244 -2.743 1.00 0.00 C ATOM 536 O THR A 36 -4.577 -11.459 -2.918 1.00 0.00 O ATOM 537 CB THR A 36 -1.743 -13.098 -2.184 1.00 0.00 C ATOM 538 OG1 THR A 36 -0.714 -13.936 -2.683 1.00 0.00 O ATOM 539 CG2 THR A 36 -2.791 -14.003 -1.529 1.00 0.00 C ATOM 0 H THR A 36 -0.337 -11.786 -3.702 1.00 0.00 H new ATOM 0 HA THR A 36 -2.858 -12.881 -4.011 1.00 0.00 H new ATOM 0 HB THR A 36 -1.350 -12.399 -1.446 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.152 -13.492 -2.571 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.321 -14.595 -0.744 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.582 -13.390 -1.097 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.217 -14.669 -2.280 1.00 0.00 H new ATOM 547 N LEU A 37 -2.930 -10.138 -2.130 1.00 0.00 N ATOM 548 CA LEU A 37 -3.831 -9.205 -1.482 1.00 0.00 C ATOM 549 C LEU A 37 -4.571 -8.399 -2.539 1.00 0.00 C ATOM 550 O LEU A 37 -5.765 -8.150 -2.366 1.00 0.00 O ATOM 551 CB LEU A 37 -3.107 -8.355 -0.415 1.00 0.00 C ATOM 552 CG LEU A 37 -2.326 -7.116 -0.908 1.00 0.00 C ATOM 553 CD1 LEU A 37 -3.215 -5.863 -0.980 1.00 0.00 C ATOM 554 CD2 LEU A 37 -1.163 -6.805 0.040 1.00 0.00 C ATOM 0 H LEU A 37 -1.946 -9.877 -2.075 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.587 -9.752 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.849 -8.020 0.310 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.411 -9.003 0.117 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.962 -7.358 -1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.624 -5.017 -1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.040 -6.041 -1.670 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.612 -5.641 0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.623 -5.930 -0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.551 -6.605 1.039 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.486 -7.659 0.078 1.00 0.00 H new ATOM 566 N GLN A 38 -3.919 -8.047 -3.661 1.00 0.00 N ATOM 567 CA GLN A 38 -4.642 -7.372 -4.724 1.00 0.00 C ATOM 568 C GLN A 38 -5.744 -8.285 -5.278 1.00 0.00 C ATOM 569 O GLN A 38 -6.819 -7.792 -5.602 1.00 0.00 O ATOM 570 CB GLN A 38 -3.699 -6.782 -5.777 1.00 0.00 C ATOM 571 CG GLN A 38 -3.345 -7.621 -7.023 1.00 0.00 C ATOM 572 CD GLN A 38 -2.152 -7.033 -7.767 1.00 0.00 C ATOM 573 OE1 GLN A 38 -2.221 -6.734 -8.951 1.00 0.00 O ATOM 574 NE2 GLN A 38 -1.024 -6.885 -7.084 1.00 0.00 N ATOM 0 H GLN A 38 -2.929 -8.216 -3.842 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.153 -6.500 -4.315 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -4.139 -5.847 -6.125 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.765 -6.528 -5.276 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.120 -8.644 -6.723 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -4.206 -7.666 -7.690 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.988 -7.141 -6.097 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.193 -6.516 -7.546 1.00 0.00 H new ATOM 583 N GLN A 39 -5.521 -9.610 -5.322 1.00 0.00 N ATOM 584 CA GLN A 39 -6.520 -10.569 -5.793 1.00 0.00 C ATOM 585 C GLN A 39 -7.650 -10.720 -4.770 1.00 0.00 C ATOM 586 O GLN A 39 -8.794 -10.910 -5.171 1.00 0.00 O ATOM 587 CB GLN A 39 -5.944 -11.949 -6.189 1.00 0.00 C ATOM 588 CG GLN A 39 -4.485 -11.888 -6.648 1.00 0.00 C ATOM 589 CD GLN A 39 -4.051 -12.823 -7.757 1.00 0.00 C ATOM 590 OE1 GLN A 39 -3.972 -14.040 -7.600 1.00 0.00 O ATOM 591 NE2 GLN A 39 -3.576 -12.228 -8.841 1.00 0.00 N ATOM 0 H GLN A 39 -4.643 -10.040 -5.031 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.919 -10.148 -6.716 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.022 -12.625 -5.338 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.552 -12.373 -6.989 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.279 -10.868 -6.971 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.853 -12.082 -5.781 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.656 -11.216 -8.944 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.131 -12.782 -9.573 1.00 0.00 H new ATOM 600 N LEU A 40 -7.369 -10.592 -3.464 1.00 0.00 N ATOM 601 CA LEU A 40 -8.425 -10.527 -2.455 1.00 0.00 C ATOM 602 C LEU A 40 -9.320 -9.310 -2.692 1.00 0.00 C ATOM 603 O LEU A 40 -10.542 -9.471 -2.716 1.00 0.00 O ATOM 604 CB LEU A 40 -7.861 -10.510 -1.023 1.00 0.00 C ATOM 605 CG LEU A 40 -7.186 -11.819 -0.573 1.00 0.00 C ATOM 606 CD1 LEU A 40 -6.597 -11.620 0.828 1.00 0.00 C ATOM 607 CD2 LEU A 40 -8.160 -13.005 -0.552 1.00 0.00 C ATOM 0 H LEU A 40 -6.423 -10.532 -3.088 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.023 -11.433 -2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.136 -9.700 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.672 -10.281 -0.332 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.404 -12.054 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.117 -12.542 1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -5.861 -10.817 0.802 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.394 -11.359 1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.633 -13.903 -0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.976 -12.794 0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.563 -13.162 -1.552 1.00 0.00 H new ATOM 619 N PHE A 41 -8.739 -8.113 -2.877 1.00 0.00 N ATOM 620 CA PHE A 41 -9.513 -6.904 -3.190 1.00 0.00 C ATOM 621 C PHE A 41 -10.266 -7.066 -4.518 1.00 0.00 C ATOM 622 O PHE A 41 -11.433 -6.700 -4.611 1.00 0.00 O ATOM 623 CB PHE A 41 -8.620 -5.652 -3.218 1.00 0.00 C ATOM 624 CG PHE A 41 -8.332 -4.992 -1.873 1.00 0.00 C ATOM 625 CD1 PHE A 41 -7.433 -5.582 -0.963 1.00 0.00 C ATOM 626 CD2 PHE A 41 -8.894 -3.736 -1.557 1.00 0.00 C ATOM 627 CE1 PHE A 41 -7.055 -4.914 0.211 1.00 0.00 C ATOM 628 CE2 PHE A 41 -8.523 -3.070 -0.375 1.00 0.00 C ATOM 629 CZ PHE A 41 -7.583 -3.647 0.493 1.00 0.00 C ATOM 0 H PHE A 41 -7.733 -7.958 -2.815 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.245 -6.768 -2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -7.669 -5.922 -3.677 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.089 -4.913 -3.868 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -7.029 -6.562 -1.172 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -9.612 -3.285 -2.226 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -6.359 -5.375 0.896 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.962 -2.113 -0.135 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.267 -3.115 1.378 1.00 0.00 H new ATOM 639 N LEU A 42 -9.616 -7.641 -5.535 1.00 0.00 N ATOM 640 CA LEU A 42 -10.210 -7.933 -6.838 1.00 0.00 C ATOM 641 C LEU A 42 -11.408 -8.882 -6.707 1.00 0.00 C ATOM 642 O LEU A 42 -12.398 -8.716 -7.414 1.00 0.00 O ATOM 643 CB LEU A 42 -9.114 -8.548 -7.722 1.00 0.00 C ATOM 644 CG LEU A 42 -9.480 -8.831 -9.185 1.00 0.00 C ATOM 645 CD1 LEU A 42 -9.697 -7.530 -9.962 1.00 0.00 C ATOM 646 CD2 LEU A 42 -8.330 -9.629 -9.819 1.00 0.00 C ATOM 0 H LEU A 42 -8.638 -7.922 -5.470 1.00 0.00 H new ATOM 0 HA LEU A 42 -10.589 -7.016 -7.288 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -8.254 -7.879 -7.711 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.795 -9.485 -7.265 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.410 -9.398 -9.222 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.955 -7.762 -10.995 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -10.508 -6.964 -9.504 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.783 -6.937 -9.941 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.567 -9.843 -10.861 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.411 -9.045 -9.768 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.195 -10.566 -9.278 1.00 0.00 H new ATOM 658 N SER A 43 -11.306 -9.883 -5.824 1.00 0.00 N ATOM 659 CA SER A 43 -12.337 -10.876 -5.582 1.00 0.00 C ATOM 660 C SER A 43 -13.512 -10.285 -4.814 1.00 0.00 C ATOM 661 O SER A 43 -14.663 -10.410 -5.238 1.00 0.00 O ATOM 662 CB SER A 43 -11.736 -12.049 -4.784 1.00 0.00 C ATOM 663 OG SER A 43 -12.674 -13.085 -4.540 1.00 0.00 O ATOM 0 H SER A 43 -10.477 -10.020 -5.246 1.00 0.00 H new ATOM 0 HA SER A 43 -12.707 -11.226 -6.546 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.885 -12.456 -5.331 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.355 -11.678 -3.832 1.00 0.00 H new ATOM 0 HG SER A 43 -13.404 -12.741 -3.984 1.00 0.00 H new ATOM 669 N THR A 44 -13.256 -9.846 -3.576 1.00 0.00 N ATOM 670 CA THR A 44 -14.305 -9.688 -2.577 1.00 0.00 C ATOM 671 C THR A 44 -13.941 -8.753 -1.414 1.00 0.00 C ATOM 672 O THR A 44 -14.842 -8.169 -0.813 1.00 0.00 O ATOM 673 CB THR A 44 -14.711 -11.087 -2.039 1.00 0.00 C ATOM 674 OG1 THR A 44 -14.745 -12.070 -3.067 1.00 0.00 O ATOM 675 CG2 THR A 44 -16.093 -11.088 -1.378 1.00 0.00 C ATOM 0 H THR A 44 -12.324 -9.594 -3.246 1.00 0.00 H new ATOM 0 HA THR A 44 -15.143 -9.205 -3.081 1.00 0.00 H new ATOM 0 HB THR A 44 -13.944 -11.329 -1.303 1.00 0.00 H new ATOM 0 HG1 THR A 44 -15.003 -12.935 -2.685 1.00 0.00 H new ATOM 0 HG21 THR A 44 -16.325 -12.091 -1.021 1.00 0.00 H new ATOM 0 HG22 THR A 44 -16.095 -10.394 -0.537 1.00 0.00 H new ATOM 0 HG23 THR A 44 -16.844 -10.779 -2.105 1.00 0.00 H new ATOM 683 N LEU A 45 -12.656 -8.601 -1.069 1.00 0.00 N ATOM 684 CA LEU A 45 -12.236 -7.671 -0.023 1.00 0.00 C ATOM 685 C LEU A 45 -12.416 -6.233 -0.530 1.00 0.00 C ATOM 686 O LEU A 45 -12.450 -5.966 -1.731 1.00 0.00 O ATOM 687 CB LEU A 45 -10.786 -8.001 0.387 1.00 0.00 C ATOM 688 CG LEU A 45 -10.164 -7.145 1.509 1.00 0.00 C ATOM 689 CD1 LEU A 45 -10.957 -7.211 2.822 1.00 0.00 C ATOM 690 CD2 LEU A 45 -8.736 -7.638 1.780 1.00 0.00 C ATOM 0 H LEU A 45 -11.889 -9.114 -1.504 1.00 0.00 H new ATOM 0 HA LEU A 45 -12.850 -7.770 0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.751 -9.045 0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.155 -7.911 -0.497 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.176 -6.110 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -10.470 -6.589 3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.971 -6.849 2.653 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -10.993 -8.242 3.174 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -8.288 -7.038 2.572 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.764 -8.683 2.088 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.140 -7.543 0.872 1.00 0.00 H new ATOM 702 N SER A 46 -12.544 -5.273 0.381 1.00 0.00 N ATOM 703 CA SER A 46 -12.534 -3.842 0.118 1.00 0.00 C ATOM 704 C SER A 46 -12.253 -3.155 1.450 1.00 0.00 C ATOM 705 O SER A 46 -12.194 -3.820 2.488 1.00 0.00 O ATOM 706 CB SER A 46 -13.873 -3.408 -0.494 1.00 0.00 C ATOM 707 OG SER A 46 -13.949 -3.874 -1.826 1.00 0.00 O ATOM 0 H SER A 46 -12.663 -5.485 1.372 1.00 0.00 H new ATOM 0 HA SER A 46 -11.767 -3.566 -0.606 1.00 0.00 H new ATOM 0 HB2 SER A 46 -14.701 -3.808 0.092 1.00 0.00 H new ATOM 0 HB3 SER A 46 -13.962 -2.322 -0.471 1.00 0.00 H new ATOM 0 HG SER A 46 -13.157 -4.413 -2.030 1.00 0.00 H new ATOM 713 N PHE A 47 -12.048 -1.838 1.423 1.00 0.00 N ATOM 714 CA PHE A 47 -11.647 -1.053 2.575 1.00 0.00 C ATOM 715 C PHE A 47 -12.754 -0.058 2.915 1.00 0.00 C ATOM 716 O PHE A 47 -13.797 -0.008 2.263 1.00 0.00 O ATOM 717 CB PHE A 47 -10.275 -0.407 2.288 1.00 0.00 C ATOM 718 CG PHE A 47 -9.098 -1.061 3.000 1.00 0.00 C ATOM 719 CD1 PHE A 47 -9.034 -2.456 3.211 1.00 0.00 C ATOM 720 CD2 PHE A 47 -8.048 -0.251 3.473 1.00 0.00 C ATOM 721 CE1 PHE A 47 -7.960 -3.019 3.923 1.00 0.00 C ATOM 722 CE2 PHE A 47 -6.967 -0.814 4.172 1.00 0.00 C ATOM 723 CZ PHE A 47 -6.925 -2.199 4.404 1.00 0.00 C ATOM 0 H PHE A 47 -12.161 -1.281 0.576 1.00 0.00 H new ATOM 0 HA PHE A 47 -11.515 -1.673 3.462 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -10.093 -0.437 1.214 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -10.317 0.644 2.575 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -9.814 -3.094 2.823 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -8.074 0.814 3.297 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -7.930 -4.084 4.101 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -6.168 -0.182 4.531 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.100 -2.632 4.950 1.00 0.00 H new ATOM 733 N VAL A 48 -12.545 0.709 3.980 1.00 0.00 N ATOM 734 CA VAL A 48 -13.458 1.699 4.507 1.00 0.00 C ATOM 735 C VAL A 48 -12.590 2.889 4.915 1.00 0.00 C ATOM 736 O VAL A 48 -11.557 2.695 5.558 1.00 0.00 O ATOM 737 CB VAL A 48 -14.285 1.108 5.674 1.00 0.00 C ATOM 738 CG1 VAL A 48 -15.289 2.134 6.211 1.00 0.00 C ATOM 739 CG2 VAL A 48 -15.088 -0.140 5.261 1.00 0.00 C ATOM 0 H VAL A 48 -11.684 0.648 4.524 1.00 0.00 H new ATOM 0 HA VAL A 48 -14.199 2.020 3.775 1.00 0.00 H new ATOM 0 HB VAL A 48 -13.556 0.834 6.437 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -15.857 1.693 7.030 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -14.754 3.012 6.572 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -15.971 2.427 5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -15.649 -0.512 6.118 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -15.780 0.121 4.460 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -14.404 -0.913 4.912 1.00 0.00 H new ATOM 749 N CYS A 49 -12.969 4.107 4.514 1.00 0.00 N ATOM 750 CA CYS A 49 -12.259 5.308 4.944 1.00 0.00 C ATOM 751 C CYS A 49 -12.511 5.540 6.443 1.00 0.00 C ATOM 752 O CYS A 49 -13.584 5.184 6.937 1.00 0.00 O ATOM 753 CB CYS A 49 -12.695 6.512 4.095 1.00 0.00 C ATOM 754 SG CYS A 49 -14.461 6.912 4.121 1.00 0.00 S ATOM 0 H CYS A 49 -13.760 4.283 3.895 1.00 0.00 H new ATOM 0 HA CYS A 49 -11.187 5.180 4.797 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -12.141 7.388 4.432 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -12.401 6.327 3.062 1.00 0.00 H new ATOM 0 HG CYS A 49 -15.138 5.918 3.627 1.00 0.00 H new ATOM 759 N PRO A 50 -11.587 6.185 7.181 1.00 0.00 N ATOM 760 CA PRO A 50 -11.729 6.362 8.625 1.00 0.00 C ATOM 761 C PRO A 50 -12.953 7.208 8.999 1.00 0.00 C ATOM 762 O PRO A 50 -13.527 7.011 10.073 1.00 0.00 O ATOM 763 CB PRO A 50 -10.411 6.979 9.105 1.00 0.00 C ATOM 764 CG PRO A 50 -9.826 7.624 7.848 1.00 0.00 C ATOM 765 CD PRO A 50 -10.306 6.703 6.729 1.00 0.00 C ATOM 0 HA PRO A 50 -11.912 5.408 9.119 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -10.578 7.716 9.891 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -9.742 6.222 9.514 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.187 8.644 7.713 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.738 7.674 7.890 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -10.411 7.247 5.790 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -9.595 5.896 6.552 1.00 0.00 H new ATOM 773 N TRP A 51 -13.403 8.094 8.100 1.00 0.00 N ATOM 774 CA TRP A 51 -14.672 8.790 8.239 1.00 0.00 C ATOM 775 C TRP A 51 -15.819 7.775 8.300 1.00 0.00 C ATOM 776 O TRP A 51 -16.518 7.724 9.309 1.00 0.00 O ATOM 777 CB TRP A 51 -14.856 9.816 7.114 1.00 0.00 C ATOM 778 CG TRP A 51 -16.158 10.555 7.179 1.00 0.00 C ATOM 779 CD1 TRP A 51 -16.451 11.557 8.040 1.00 0.00 C ATOM 780 CD2 TRP A 51 -17.376 10.322 6.409 1.00 0.00 C ATOM 781 NE1 TRP A 51 -17.769 11.937 7.875 1.00 0.00 N ATOM 782 CE2 TRP A 51 -18.393 11.196 6.894 1.00 0.00 C ATOM 783 CE3 TRP A 51 -17.731 9.451 5.356 1.00 0.00 C ATOM 784 CZ2 TRP A 51 -19.700 11.185 6.386 1.00 0.00 C ATOM 785 CZ3 TRP A 51 -19.036 9.438 4.830 1.00 0.00 C ATOM 786 CH2 TRP A 51 -20.022 10.297 5.346 1.00 0.00 C ATOM 0 H TRP A 51 -12.888 8.343 7.255 1.00 0.00 H new ATOM 0 HA TRP A 51 -14.677 9.349 9.175 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -14.038 10.535 7.153 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -14.786 9.305 6.154 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -15.761 11.993 8.747 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -18.224 12.675 8.413 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -16.988 8.783 4.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -20.449 11.850 6.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -19.282 8.763 4.024 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -21.024 10.274 4.944 1.00 0.00 H new ATOM 797 N CYS A 52 -15.997 6.938 7.270 1.00 0.00 N ATOM 798 CA CYS A 52 -17.036 5.912 7.256 1.00 0.00 C ATOM 799 C CYS A 52 -16.876 4.911 8.403 1.00 0.00 C ATOM 800 O CYS A 52 -17.880 4.444 8.936 1.00 0.00 O ATOM 801 CB CYS A 52 -17.024 5.161 5.925 1.00 0.00 C ATOM 802 SG CYS A 52 -17.826 6.016 4.551 1.00 0.00 S ATOM 0 H CYS A 52 -15.424 6.956 6.427 1.00 0.00 H new ATOM 0 HA CYS A 52 -17.989 6.424 7.386 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -15.989 4.957 5.651 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -17.512 4.197 6.066 1.00 0.00 H new ATOM 0 HG CYS A 52 -18.006 7.265 4.863 1.00 0.00 H new ATOM 807 N ALA A 53 -15.643 4.572 8.797 1.00 0.00 N ATOM 808 CA ALA A 53 -15.413 3.704 9.946 1.00 0.00 C ATOM 809 C ALA A 53 -15.966 4.343 11.227 1.00 0.00 C ATOM 810 O ALA A 53 -16.584 3.656 12.035 1.00 0.00 O ATOM 811 CB ALA A 53 -13.920 3.390 10.078 1.00 0.00 C ATOM 0 H ALA A 53 -14.792 4.889 8.333 1.00 0.00 H new ATOM 0 HA ALA A 53 -15.945 2.765 9.791 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -13.759 2.741 10.939 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -13.573 2.887 9.175 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -13.364 4.317 10.214 1.00 0.00 H new ATOM 817 N THR A 54 -15.774 5.657 11.391 1.00 0.00 N ATOM 818 CA THR A 54 -16.237 6.417 12.551 1.00 0.00 C ATOM 819 C THR A 54 -17.754 6.662 12.497 1.00 0.00 C ATOM 820 O THR A 54 -18.419 6.619 13.529 1.00 0.00 O ATOM 821 CB THR A 54 -15.460 7.748 12.625 1.00 0.00 C ATOM 822 OG1 THR A 54 -14.066 7.524 12.521 1.00 0.00 O ATOM 823 CG2 THR A 54 -15.703 8.492 13.941 1.00 0.00 C ATOM 0 H THR A 54 -15.282 6.230 10.706 1.00 0.00 H new ATOM 0 HA THR A 54 -16.045 5.837 13.453 1.00 0.00 H new ATOM 0 HB THR A 54 -15.823 8.351 11.793 1.00 0.00 H new ATOM 0 HG1 THR A 54 -13.782 7.656 11.592 1.00 0.00 H new ATOM 0 HG21 THR A 54 -15.134 9.422 13.944 1.00 0.00 H new ATOM 0 HG22 THR A 54 -16.765 8.716 14.042 1.00 0.00 H new ATOM 0 HG23 THR A 54 -15.383 7.869 14.776 1.00 0.00 H new ATOM 831 N ASN A 55 -18.307 6.926 11.304 1.00 0.00 N ATOM 832 CA ASN A 55 -19.737 7.204 11.096 1.00 0.00 C ATOM 833 C ASN A 55 -20.560 5.918 10.995 1.00 0.00 C ATOM 834 O ASN A 55 -21.788 5.982 11.023 1.00 0.00 O ATOM 835 CB ASN A 55 -19.957 8.070 9.841 1.00 0.00 C ATOM 836 CG ASN A 55 -19.498 9.499 10.077 1.00 0.00 C ATOM 837 OD1 ASN A 55 -20.291 10.418 10.228 1.00 0.00 O ATOM 838 ND2 ASN A 55 -18.195 9.701 10.152 1.00 0.00 N ATOM 0 H ASN A 55 -17.764 6.953 10.441 1.00 0.00 H new ATOM 0 HA ASN A 55 -20.081 7.757 11.970 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -19.410 7.643 9.000 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -21.013 8.064 9.571 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -17.834 10.636 10.339 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -17.550 8.922 10.023 1.00 0.00 H new ATOM 845 N GLN A 56 -19.861 4.782 10.915 1.00 0.00 N ATOM 846 CA GLN A 56 -20.335 3.435 10.650 1.00 0.00 C ATOM 847 C GLN A 56 -21.151 3.326 9.364 1.00 0.00 C ATOM 848 O GLN A 56 -20.969 4.185 8.472 1.00 0.00 O ATOM 849 CB GLN A 56 -20.833 2.702 11.896 1.00 0.00 C ATOM 850 CG GLN A 56 -22.108 3.310 12.445 1.00 0.00 C ATOM 851 CD GLN A 56 -22.771 2.459 13.529 1.00 0.00 C ATOM 852 OE1 GLN A 56 -22.116 1.871 14.382 1.00 0.00 O ATOM 853 NE2 GLN A 56 -24.096 2.382 13.527 1.00 0.00 N ATOM 0 H GLN A 56 -18.850 4.792 11.049 1.00 0.00 H new ATOM 0 HA GLN A 56 -19.469 2.824 10.398 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -21.007 1.654 11.654 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -20.060 2.728 12.664 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -21.885 4.296 12.854 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -22.813 3.456 11.627 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -24.634 2.874 12.814 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -24.576 1.831 14.239 1.00 0.00 H new