USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.352 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0951 USER MOD Single : A 21 LYS NZ :NH3+ -176:sc= -1.07 (180deg=-1.08) USER MOD Single : A 23 ASN : amide:sc= -11! C(o=-11!,f=-9.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 96:sc= 0.976 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.068 K(o=-0.068,f=-0.84) USER MOD Single : A 35 LYS NZ :NH3+ -159:sc= -0.159 (180deg=-0.766) USER MOD Single : A 38 HIS : no HD1:sc= -0.345 X(o=-0.34,f=-0.34) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -8.077 -1.106 -3.508 1.00 0.00 N ATOM 122 CA PRO A 8 -6.786 -1.824 -3.287 1.00 0.00 C ATOM 123 C PRO A 8 -6.321 -2.554 -4.540 1.00 0.00 C ATOM 124 O PRO A 8 -7.116 -3.212 -5.216 1.00 0.00 O ATOM 125 CB PRO A 8 -7.114 -2.836 -2.178 1.00 0.00 C ATOM 126 CG PRO A 8 -8.261 -2.247 -1.425 1.00 0.00 C ATOM 127 CD PRO A 8 -9.039 -1.373 -2.417 1.00 0.00 C ATOM 0 HA PRO A 8 -5.980 -1.138 -3.027 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.378 -3.807 -2.598 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.256 -2.994 -1.525 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.899 -3.031 -1.017 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.907 -1.654 -0.582 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.927 -1.886 -2.787 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.377 -0.448 -1.951 1.00 0.00 H new ATOM 135 N LEU A 9 -5.030 -2.438 -4.845 1.00 0.00 N ATOM 136 CA LEU A 9 -4.473 -3.102 -6.030 1.00 0.00 C ATOM 137 C LEU A 9 -3.285 -3.973 -5.650 1.00 0.00 C ATOM 138 O LEU A 9 -2.346 -3.519 -5.004 1.00 0.00 O ATOM 139 CB LEU A 9 -4.022 -2.049 -7.056 1.00 0.00 C ATOM 140 CG LEU A 9 -4.152 -2.604 -8.492 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.390 -3.928 -8.646 1.00 0.00 C ATOM 142 CD2 LEU A 9 -5.646 -2.803 -8.859 1.00 0.00 C ATOM 0 H LEU A 9 -4.356 -1.900 -4.300 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.249 -3.732 -6.465 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.627 -1.148 -6.952 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.988 -1.763 -6.862 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.711 -1.877 -9.174 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.500 -4.294 -9.667 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.334 -3.767 -8.430 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.795 -4.664 -7.951 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.722 -3.194 -9.873 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.101 -3.508 -8.163 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.166 -1.847 -8.799 1.00 0.00 H new ATOM 154 N LEU A 10 -3.323 -5.217 -6.088 1.00 0.00 N ATOM 155 CA LEU A 10 -2.244 -6.154 -5.821 1.00 0.00 C ATOM 156 C LEU A 10 -1.216 -6.109 -6.937 1.00 0.00 C ATOM 157 O LEU A 10 -1.566 -6.068 -8.115 1.00 0.00 O ATOM 158 CB LEU A 10 -2.810 -7.563 -5.697 1.00 0.00 C ATOM 159 CG LEU A 10 -1.657 -8.584 -5.490 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.066 -9.656 -4.470 1.00 0.00 C ATOM 161 CD2 LEU A 10 -1.304 -9.268 -6.818 1.00 0.00 C ATOM 0 H LEU A 10 -4.093 -5.605 -6.633 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.757 -5.874 -4.887 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.505 -7.612 -4.859 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.375 -7.817 -6.594 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.789 -8.041 -5.117 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.247 -10.363 -4.337 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.295 -9.182 -3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.947 -10.186 -4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.495 -9.980 -6.657 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.179 -9.793 -7.200 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.987 -8.517 -7.541 1.00 0.00 H new ATOM 173 N ILE A 11 0.060 -6.112 -6.557 1.00 0.00 N ATOM 174 CA ILE A 11 1.152 -6.064 -7.531 1.00 0.00 C ATOM 175 C ILE A 11 1.820 -7.438 -7.642 1.00 0.00 C ATOM 176 O ILE A 11 2.058 -7.940 -8.741 1.00 0.00 O ATOM 177 CB ILE A 11 2.185 -4.994 -7.096 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.171 -4.851 -5.552 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.865 -3.640 -7.758 1.00 0.00 C ATOM 180 CD1 ILE A 11 1.108 -3.842 -5.095 1.00 0.00 C ATOM 0 H ILE A 11 0.364 -6.147 -5.584 1.00 0.00 H new ATOM 0 HA ILE A 11 0.752 -5.796 -8.509 1.00 0.00 H new ATOM 0 HB ILE A 11 3.178 -5.309 -7.417 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.974 -5.821 -5.097 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.153 -4.530 -5.205 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.599 -2.898 -7.443 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.900 -3.748 -8.842 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.869 -3.315 -7.458 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.123 -3.764 -4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.321 -2.866 -5.531 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.124 -4.178 -5.421 1.00 0.00 H new ATOM 192 N GLY A 12 2.124 -8.034 -6.493 1.00 0.00 N ATOM 193 CA GLY A 12 2.769 -9.342 -6.471 1.00 0.00 C ATOM 194 C GLY A 12 2.847 -9.886 -5.055 1.00 0.00 C ATOM 195 O GLY A 12 1.835 -9.998 -4.362 1.00 0.00 O ATOM 0 H GLY A 12 1.936 -7.636 -5.573 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.213 -10.036 -7.101 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.772 -9.264 -6.890 1.00 0.00 H new ATOM 199 N THR A 13 4.062 -10.222 -4.628 1.00 0.00 N ATOM 200 CA THR A 13 4.285 -10.756 -3.286 1.00 0.00 C ATOM 201 C THR A 13 5.374 -9.964 -2.578 1.00 0.00 C ATOM 202 O THR A 13 6.286 -9.434 -3.214 1.00 0.00 O ATOM 203 CB THR A 13 4.700 -12.226 -3.376 1.00 0.00 C ATOM 204 OG1 THR A 13 5.955 -12.326 -4.038 1.00 0.00 O ATOM 205 CG2 THR A 13 3.648 -13.006 -4.160 1.00 0.00 C ATOM 0 H THR A 13 4.908 -10.134 -5.192 1.00 0.00 H new ATOM 0 HA THR A 13 3.358 -10.673 -2.718 1.00 0.00 H new ATOM 0 HB THR A 13 4.785 -12.640 -2.371 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.221 -13.267 -4.094 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.944 -14.053 -4.224 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.686 -12.931 -3.652 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.561 -12.592 -5.164 1.00 0.00 H new ATOM 213 N CYS A 14 5.277 -9.896 -1.258 1.00 0.00 N ATOM 214 CA CYS A 14 6.259 -9.174 -0.467 1.00 0.00 C ATOM 215 C CYS A 14 7.631 -9.825 -0.602 1.00 0.00 C ATOM 216 O CYS A 14 8.588 -9.416 0.057 1.00 0.00 O ATOM 217 CB CYS A 14 5.833 -9.169 1.001 1.00 0.00 C ATOM 218 SG CYS A 14 6.703 -7.851 1.886 1.00 0.00 S ATOM 0 H CYS A 14 4.531 -10.331 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 14 6.320 -8.149 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.756 -9.021 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.055 -10.134 1.457 1.00 0.00 H new ATOM 223 N ILE A 15 7.724 -10.840 -1.460 1.00 0.00 N ATOM 224 CA ILE A 15 8.985 -11.539 -1.669 1.00 0.00 C ATOM 225 C ILE A 15 9.791 -10.853 -2.766 1.00 0.00 C ATOM 226 O ILE A 15 11.009 -10.709 -2.656 1.00 0.00 O ATOM 227 CB ILE A 15 8.719 -12.994 -2.050 1.00 0.00 C ATOM 228 CG1 ILE A 15 8.036 -13.703 -0.878 1.00 0.00 C ATOM 229 CG2 ILE A 15 10.044 -13.691 -2.361 1.00 0.00 C ATOM 230 CD1 ILE A 15 7.518 -15.067 -1.336 1.00 0.00 C ATOM 0 H ILE A 15 6.945 -11.193 -2.017 1.00 0.00 H new ATOM 0 HA ILE A 15 9.558 -11.513 -0.742 1.00 0.00 H new ATOM 0 HB ILE A 15 8.075 -13.030 -2.929 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.740 -13.827 -0.055 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.211 -13.096 -0.503 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.854 -14.729 -2.633 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.536 -13.183 -3.190 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.688 -13.658 -1.482 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.032 -15.571 -0.501 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.800 -14.931 -2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.352 -15.673 -1.689 1.00 0.00 H new ATOM 242 N GLU A 16 9.099 -10.432 -3.823 1.00 0.00 N ATOM 243 CA GLU A 16 9.748 -9.754 -4.945 1.00 0.00 C ATOM 244 C GLU A 16 9.570 -8.240 -4.839 1.00 0.00 C ATOM 245 O GLU A 16 10.223 -7.480 -5.554 1.00 0.00 O ATOM 246 CB GLU A 16 9.155 -10.262 -6.259 1.00 0.00 C ATOM 247 CG GLU A 16 7.631 -10.198 -6.192 1.00 0.00 C ATOM 248 CD GLU A 16 7.042 -10.502 -7.565 1.00 0.00 C ATOM 249 OE1 GLU A 16 7.678 -10.160 -8.548 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.968 -11.077 -7.613 1.00 0.00 O ATOM 0 H GLU A 16 8.091 -10.548 -3.927 1.00 0.00 H new ATOM 0 HA GLU A 16 10.815 -9.973 -4.919 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.518 -9.658 -7.091 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.478 -11.286 -6.443 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.259 -10.915 -5.460 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.313 -9.209 -5.860 1.00 0.00 H new ATOM 257 N PHE A 17 8.685 -7.810 -3.937 1.00 0.00 N ATOM 258 CA PHE A 17 8.422 -6.385 -3.725 1.00 0.00 C ATOM 259 C PHE A 17 8.618 -6.003 -2.256 1.00 0.00 C ATOM 260 O PHE A 17 7.656 -5.889 -1.507 1.00 0.00 O ATOM 261 CB PHE A 17 6.991 -6.056 -4.168 1.00 0.00 C ATOM 262 CG PHE A 17 6.937 -6.026 -5.680 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.696 -5.085 -6.391 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.146 -6.948 -6.372 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.662 -5.066 -7.784 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.113 -6.931 -7.767 1.00 0.00 C ATOM 267 CZ PHE A 17 6.870 -5.990 -8.478 1.00 0.00 C ATOM 0 H PHE A 17 8.137 -8.430 -3.340 1.00 0.00 H new ATOM 0 HA PHE A 17 9.130 -5.809 -4.321 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.297 -6.802 -3.781 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.683 -5.093 -3.761 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.308 -4.373 -5.857 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.560 -7.673 -5.827 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.246 -4.339 -8.329 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.503 -7.645 -8.300 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.843 -5.977 -9.558 1.00 0.00 H new ATOM 277 N PRO A 18 9.848 -5.788 -1.846 1.00 0.00 N ATOM 278 CA PRO A 18 10.185 -5.377 -0.443 1.00 0.00 C ATOM 279 C PRO A 18 9.400 -4.145 -0.019 1.00 0.00 C ATOM 280 O PRO A 18 8.783 -3.502 -0.843 1.00 0.00 O ATOM 281 CB PRO A 18 11.691 -5.083 -0.495 1.00 0.00 C ATOM 282 CG PRO A 18 12.198 -5.880 -1.648 1.00 0.00 C ATOM 283 CD PRO A 18 11.060 -5.920 -2.672 1.00 0.00 C ATOM 0 HA PRO A 18 9.931 -6.146 0.287 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.881 -4.019 -0.636 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.183 -5.374 0.433 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.090 -5.423 -2.075 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.475 -6.886 -1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.143 -5.109 -3.396 1.00 0.00 H new ATOM 0 HD3 PRO A 18 11.061 -6.852 -3.237 1.00 0.00 H new ATOM 291 N THR A 19 9.419 -3.824 1.263 1.00 0.00 N ATOM 292 CA THR A 19 8.672 -2.671 1.760 1.00 0.00 C ATOM 293 C THR A 19 8.866 -1.444 0.881 1.00 0.00 C ATOM 294 O THR A 19 7.904 -0.900 0.339 1.00 0.00 O ATOM 295 CB THR A 19 9.156 -2.338 3.165 1.00 0.00 C ATOM 296 OG1 THR A 19 10.566 -2.180 3.148 1.00 0.00 O ATOM 297 CG2 THR A 19 8.778 -3.474 4.108 1.00 0.00 C ATOM 0 H THR A 19 9.937 -4.337 1.976 1.00 0.00 H new ATOM 0 HA THR A 19 7.614 -2.932 1.755 1.00 0.00 H new ATOM 0 HB THR A 19 8.692 -1.413 3.508 1.00 0.00 H new ATOM 0 HG1 THR A 19 10.882 -1.964 4.050 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.122 -3.240 5.115 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.695 -3.597 4.114 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.246 -4.399 3.770 1.00 0.00 H new ATOM 305 N GLU A 20 10.105 -1.007 0.757 1.00 0.00 N ATOM 306 CA GLU A 20 10.431 0.169 -0.043 1.00 0.00 C ATOM 307 C GLU A 20 9.741 0.144 -1.409 1.00 0.00 C ATOM 308 O GLU A 20 8.950 1.031 -1.723 1.00 0.00 O ATOM 309 CB GLU A 20 11.957 0.273 -0.228 1.00 0.00 C ATOM 310 CG GLU A 20 12.551 -1.105 -0.557 1.00 0.00 C ATOM 311 CD GLU A 20 14.067 -1.083 -0.381 1.00 0.00 C ATOM 312 OE1 GLU A 20 14.664 -0.055 -0.652 1.00 0.00 O ATOM 313 OE2 GLU A 20 14.609 -2.095 0.034 1.00 0.00 O ATOM 0 H GLU A 20 10.910 -1.449 1.201 1.00 0.00 H new ATOM 0 HA GLU A 20 10.065 1.043 0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.186 0.976 -1.029 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.414 0.666 0.680 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.113 -1.862 0.094 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.301 -1.382 -1.581 1.00 0.00 H new ATOM 320 N LYS A 21 10.046 -0.869 -2.215 1.00 0.00 N ATOM 321 CA LYS A 21 9.457 -0.993 -3.545 1.00 0.00 C ATOM 322 C LYS A 21 7.961 -1.172 -3.476 1.00 0.00 C ATOM 323 O LYS A 21 7.214 -0.560 -4.223 1.00 0.00 O ATOM 324 CB LYS A 21 10.072 -2.209 -4.260 1.00 0.00 C ATOM 325 CG LYS A 21 11.373 -1.804 -4.960 1.00 0.00 C ATOM 326 CD LYS A 21 12.335 -2.997 -5.084 1.00 0.00 C ATOM 327 CE LYS A 21 13.149 -3.151 -3.795 1.00 0.00 C ATOM 328 NZ LYS A 21 14.076 -4.314 -3.932 1.00 0.00 N ATOM 0 H LYS A 21 10.697 -1.615 -1.971 1.00 0.00 H new ATOM 0 HA LYS A 21 9.667 -0.075 -4.093 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.269 -3.003 -3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.366 -2.608 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.148 -1.411 -5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.855 -1.002 -4.401 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.772 -3.910 -5.279 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.005 -2.848 -5.931 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.716 -2.241 -3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.482 -3.301 -2.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.581 -4.463 -3.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.530 -5.167 -4.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.763 -4.123 -4.689 1.00 0.00 H new ATOM 342 N CYS A 22 7.533 -2.039 -2.598 1.00 0.00 N ATOM 343 CA CYS A 22 6.132 -2.324 -2.459 1.00 0.00 C ATOM 344 C CYS A 22 5.309 -1.044 -2.487 1.00 0.00 C ATOM 345 O CYS A 22 4.447 -0.863 -3.346 1.00 0.00 O ATOM 346 CB CYS A 22 5.896 -3.062 -1.149 1.00 0.00 C ATOM 347 SG CYS A 22 4.209 -3.715 -1.104 1.00 0.00 S ATOM 0 H CYS A 22 8.139 -2.562 -1.966 1.00 0.00 H new ATOM 0 HA CYS A 22 5.818 -2.947 -3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.613 -3.876 -1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.057 -2.388 -0.308 1.00 0.00 H new ATOM 352 N ASN A 23 5.593 -0.158 -1.545 1.00 0.00 N ATOM 353 CA ASN A 23 4.882 1.105 -1.472 1.00 0.00 C ATOM 354 C ASN A 23 5.218 1.978 -2.672 1.00 0.00 C ATOM 355 O ASN A 23 4.335 2.376 -3.421 1.00 0.00 O ATOM 356 CB ASN A 23 5.251 1.835 -0.177 1.00 0.00 C ATOM 357 CG ASN A 23 6.737 2.146 -0.175 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.530 1.405 0.404 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.162 3.212 -0.783 1.00 0.00 N ATOM 0 H ASN A 23 6.305 -0.290 -0.827 1.00 0.00 H new ATOM 0 HA ASN A 23 3.811 0.902 -1.479 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.676 2.757 -0.090 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.997 1.219 0.685 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.157 3.437 -0.782 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.501 3.824 -1.262 1.00 0.00 H new ATOM 366 N LYS A 24 6.499 2.274 -2.858 1.00 0.00 N ATOM 367 CA LYS A 24 6.925 3.121 -3.964 1.00 0.00 C ATOM 368 C LYS A 24 6.195 2.734 -5.245 1.00 0.00 C ATOM 369 O LYS A 24 5.728 3.589 -5.983 1.00 0.00 O ATOM 370 CB LYS A 24 8.445 2.984 -4.161 1.00 0.00 C ATOM 371 CG LYS A 24 9.192 4.060 -3.364 1.00 0.00 C ATOM 372 CD LYS A 24 10.701 3.826 -3.472 1.00 0.00 C ATOM 373 CE LYS A 24 11.438 4.908 -2.682 1.00 0.00 C ATOM 374 NZ LYS A 24 12.907 4.683 -2.782 1.00 0.00 N ATOM 0 H LYS A 24 7.256 1.942 -2.261 1.00 0.00 H new ATOM 0 HA LYS A 24 6.682 4.157 -3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.771 1.995 -3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.689 3.073 -5.220 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.939 5.050 -3.745 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.884 4.032 -2.319 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.956 2.840 -3.085 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.010 3.848 -4.517 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.183 5.894 -3.071 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.126 4.887 -1.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.408 5.419 -2.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.142 3.748 -2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.197 4.724 -3.780 1.00 0.00 H new ATOM 388 N THR A 25 6.088 1.444 -5.489 1.00 0.00 N ATOM 389 CA THR A 25 5.408 0.964 -6.673 1.00 0.00 C ATOM 390 C THR A 25 3.939 1.347 -6.625 1.00 0.00 C ATOM 391 O THR A 25 3.349 1.741 -7.633 1.00 0.00 O ATOM 392 CB THR A 25 5.554 -0.553 -6.786 1.00 0.00 C ATOM 393 OG1 THR A 25 6.921 -0.909 -6.626 1.00 0.00 O ATOM 394 CG2 THR A 25 5.060 -1.022 -8.155 1.00 0.00 C ATOM 0 H THR A 25 6.462 0.712 -4.885 1.00 0.00 H new ATOM 0 HA THR A 25 5.862 1.426 -7.550 1.00 0.00 H new ATOM 0 HB THR A 25 4.958 -1.031 -6.008 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.085 -1.167 -5.695 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.167 -2.104 -8.229 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.011 -0.752 -8.275 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.650 -0.545 -8.938 1.00 0.00 H new ATOM 402 N CYS A 26 3.354 1.229 -5.445 1.00 0.00 N ATOM 403 CA CYS A 26 1.950 1.563 -5.272 1.00 0.00 C ATOM 404 C CYS A 26 1.721 3.059 -5.467 1.00 0.00 C ATOM 405 O CYS A 26 0.660 3.482 -5.913 1.00 0.00 O ATOM 406 CB CYS A 26 1.491 1.146 -3.873 1.00 0.00 C ATOM 407 SG CYS A 26 1.167 -0.625 -3.836 1.00 0.00 S ATOM 0 H CYS A 26 3.824 0.907 -4.599 1.00 0.00 H new ATOM 0 HA CYS A 26 1.370 1.026 -6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.256 1.400 -3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.591 1.695 -3.598 1.00 0.00 H new ATOM 412 N ILE A 27 2.723 3.846 -5.129 1.00 0.00 N ATOM 413 CA ILE A 27 2.633 5.291 -5.259 1.00 0.00 C ATOM 414 C ILE A 27 2.505 5.673 -6.719 1.00 0.00 C ATOM 415 O ILE A 27 1.748 6.573 -7.080 1.00 0.00 O ATOM 416 CB ILE A 27 3.879 5.952 -4.656 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.060 5.497 -3.192 1.00 0.00 C ATOM 418 CG2 ILE A 27 3.744 7.478 -4.733 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.269 6.377 -2.223 1.00 0.00 C ATOM 0 H ILE A 27 3.613 3.510 -4.761 1.00 0.00 H new ATOM 0 HA ILE A 27 1.751 5.638 -4.721 1.00 0.00 H new ATOM 0 HB ILE A 27 4.759 5.649 -5.224 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.736 4.461 -3.090 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.118 5.527 -2.930 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.631 7.944 -4.304 1.00 0.00 H new ATOM 0 HG22 ILE A 27 3.643 7.782 -5.775 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.862 7.794 -4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.423 6.024 -1.203 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.612 7.408 -2.306 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.208 6.326 -2.469 1.00 0.00 H new ATOM 431 N GLU A 28 3.273 4.993 -7.554 1.00 0.00 N ATOM 432 CA GLU A 28 3.266 5.280 -8.972 1.00 0.00 C ATOM 433 C GLU A 28 1.911 4.936 -9.576 1.00 0.00 C ATOM 434 O GLU A 28 1.411 5.642 -10.454 1.00 0.00 O ATOM 435 CB GLU A 28 4.355 4.469 -9.675 1.00 0.00 C ATOM 436 CG GLU A 28 5.712 4.728 -9.008 1.00 0.00 C ATOM 437 CD GLU A 28 6.285 6.069 -9.460 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.378 6.277 -10.658 1.00 0.00 O ATOM 439 OE2 GLU A 28 6.620 6.866 -8.600 1.00 0.00 O ATOM 0 H GLU A 28 3.905 4.243 -7.273 1.00 0.00 H new ATOM 0 HA GLU A 28 3.458 6.344 -9.110 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.115 3.407 -9.631 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.400 4.742 -10.729 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.598 4.722 -7.924 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.406 3.926 -9.260 1.00 0.00 H new ATOM 446 N SER A 29 1.327 3.844 -9.100 1.00 0.00 N ATOM 447 CA SER A 29 0.031 3.403 -9.596 1.00 0.00 C ATOM 448 C SER A 29 -1.069 4.364 -9.155 1.00 0.00 C ATOM 449 O SER A 29 -2.251 4.114 -9.389 1.00 0.00 O ATOM 450 CB SER A 29 -0.270 1.996 -9.080 1.00 0.00 C ATOM 451 OG SER A 29 0.529 1.055 -9.785 1.00 0.00 O ATOM 0 H SER A 29 1.728 3.250 -8.374 1.00 0.00 H new ATOM 0 HA SER A 29 0.062 3.389 -10.685 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.064 1.937 -8.011 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.327 1.766 -9.214 1.00 0.00 H new ATOM 0 HG SER A 29 0.339 0.152 -9.455 1.00 0.00 H new ATOM 457 N ASN A 30 -0.669 5.457 -8.513 1.00 0.00 N ATOM 458 CA ASN A 30 -1.622 6.460 -8.038 1.00 0.00 C ATOM 459 C ASN A 30 -2.433 5.929 -6.858 1.00 0.00 C ATOM 460 O ASN A 30 -3.664 5.933 -6.888 1.00 0.00 O ATOM 461 CB ASN A 30 -2.570 6.869 -9.176 1.00 0.00 C ATOM 462 CG ASN A 30 -3.176 8.241 -8.890 1.00 0.00 C ATOM 463 OD1 ASN A 30 -2.470 9.157 -8.468 1.00 0.00 O ATOM 464 ND2 ASN A 30 -4.451 8.433 -9.088 1.00 0.00 N ATOM 0 H ASN A 30 0.307 5.673 -8.309 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.058 7.331 -7.706 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.027 6.893 -10.121 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.363 6.128 -9.283 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.866 9.344 -8.893 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.033 7.672 -9.438 1.00 0.00 H new ATOM 471 N PHE A 31 -1.736 5.474 -5.821 1.00 0.00 N ATOM 472 CA PHE A 31 -2.391 4.940 -4.626 1.00 0.00 C ATOM 473 C PHE A 31 -1.692 5.435 -3.365 1.00 0.00 C ATOM 474 O PHE A 31 -0.550 5.895 -3.413 1.00 0.00 O ATOM 475 CB PHE A 31 -2.375 3.411 -4.660 1.00 0.00 C ATOM 476 CG PHE A 31 -3.424 2.914 -5.629 1.00 0.00 C ATOM 477 CD1 PHE A 31 -4.736 2.697 -5.190 1.00 0.00 C ATOM 478 CD2 PHE A 31 -3.085 2.675 -6.964 1.00 0.00 C ATOM 479 CE1 PHE A 31 -5.708 2.243 -6.089 1.00 0.00 C ATOM 480 CE2 PHE A 31 -4.057 2.221 -7.864 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.368 2.004 -7.426 1.00 0.00 C ATOM 0 H PHE A 31 -0.717 5.463 -5.782 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.423 5.289 -4.613 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.390 3.054 -4.960 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.568 3.013 -3.664 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -4.998 2.880 -4.158 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.073 2.841 -7.302 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -6.720 2.077 -5.751 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.795 2.038 -8.896 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.118 1.652 -8.119 1.00 0.00 H new ATOM 491 N ALA A 32 -2.387 5.337 -2.237 1.00 0.00 N ATOM 492 CA ALA A 32 -1.830 5.777 -0.963 1.00 0.00 C ATOM 493 C ALA A 32 -0.698 4.856 -0.514 1.00 0.00 C ATOM 494 O ALA A 32 -0.448 4.701 0.681 1.00 0.00 O ATOM 495 CB ALA A 32 -2.923 5.795 0.106 1.00 0.00 C ATOM 0 H ALA A 32 -3.332 4.959 -2.179 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.430 6.782 -1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.499 6.125 1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.715 6.481 -0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -3.335 4.793 0.222 1.00 0.00 H new ATOM 501 N GLY A 33 -0.023 4.245 -1.482 1.00 0.00 N ATOM 502 CA GLY A 33 1.079 3.335 -1.191 1.00 0.00 C ATOM 503 C GLY A 33 0.559 1.932 -0.913 1.00 0.00 C ATOM 504 O GLY A 33 -0.634 1.672 -1.044 1.00 0.00 O ATOM 0 H GLY A 33 -0.220 4.364 -2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.770 3.312 -2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.639 3.698 -0.329 1.00 0.00 H new ATOM 508 N GLY A 34 1.461 1.026 -0.537 1.00 0.00 N ATOM 509 CA GLY A 34 1.078 -0.357 -0.256 1.00 0.00 C ATOM 510 C GLY A 34 1.972 -0.963 0.816 1.00 0.00 C ATOM 511 O GLY A 34 2.936 -0.339 1.260 1.00 0.00 O ATOM 0 H GLY A 34 2.455 1.223 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.039 -0.391 0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.145 -0.949 -1.168 1.00 0.00 H new ATOM 515 N LYS A 35 1.636 -2.178 1.240 1.00 0.00 N ATOM 516 CA LYS A 35 2.405 -2.856 2.275 1.00 0.00 C ATOM 517 C LYS A 35 2.225 -4.366 2.167 1.00 0.00 C ATOM 518 O LYS A 35 1.524 -4.850 1.283 1.00 0.00 O ATOM 519 CB LYS A 35 1.931 -2.373 3.653 1.00 0.00 C ATOM 520 CG LYS A 35 0.572 -3.019 4.008 1.00 0.00 C ATOM 521 CD LYS A 35 -0.248 -2.073 4.882 1.00 0.00 C ATOM 522 CE LYS A 35 0.527 -1.764 6.165 1.00 0.00 C ATOM 523 NZ LYS A 35 0.953 -3.042 6.805 1.00 0.00 N ATOM 0 H LYS A 35 0.841 -2.709 0.885 1.00 0.00 H new ATOM 0 HA LYS A 35 3.462 -2.623 2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.672 -2.628 4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.837 -1.287 3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.022 -3.252 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.734 -3.961 4.532 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.458 -1.151 4.340 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.209 -2.526 5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.398 -1.150 5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.097 -1.191 6.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.152 -2.876 7.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.193 -3.746 6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.811 -3.396 6.336 1.00 0.00 H new ATOM 537 N CYS A 36 2.849 -5.099 3.085 1.00 0.00 N ATOM 538 CA CYS A 36 2.744 -6.557 3.103 1.00 0.00 C ATOM 539 C CYS A 36 1.811 -7.009 4.220 1.00 0.00 C ATOM 540 O CYS A 36 1.959 -6.593 5.370 1.00 0.00 O ATOM 541 CB CYS A 36 4.128 -7.165 3.324 1.00 0.00 C ATOM 542 SG CYS A 36 5.299 -6.426 2.156 1.00 0.00 S ATOM 0 H CYS A 36 3.432 -4.709 3.826 1.00 0.00 H new ATOM 0 HA CYS A 36 2.340 -6.891 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.457 -6.987 4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.090 -8.245 3.184 1.00 0.00 H new ATOM 547 N VAL A 37 0.853 -7.867 3.874 1.00 0.00 N ATOM 548 CA VAL A 37 -0.104 -8.383 4.854 1.00 0.00 C ATOM 549 C VAL A 37 -0.328 -9.875 4.638 1.00 0.00 C ATOM 550 O VAL A 37 -0.029 -10.407 3.569 1.00 0.00 O ATOM 551 CB VAL A 37 -1.434 -7.642 4.721 1.00 0.00 C ATOM 552 CG1 VAL A 37 -1.208 -6.146 4.935 1.00 0.00 C ATOM 553 CG2 VAL A 37 -2.012 -7.872 3.324 1.00 0.00 C ATOM 0 H VAL A 37 0.718 -8.219 2.926 1.00 0.00 H new ATOM 0 HA VAL A 37 0.301 -8.225 5.854 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.132 -8.017 5.470 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.157 -5.617 4.840 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.797 -5.979 5.931 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.508 -5.773 4.187 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.960 -7.343 3.231 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.313 -7.499 2.575 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.175 -8.939 3.169 1.00 0.00 H new ATOM 563 N HIS A 38 -0.865 -10.544 5.659 1.00 0.00 N ATOM 564 CA HIS A 38 -1.141 -11.982 5.585 1.00 0.00 C ATOM 565 C HIS A 38 -2.643 -12.221 5.516 1.00 0.00 C ATOM 566 O HIS A 38 -3.436 -11.370 5.921 1.00 0.00 O ATOM 567 CB HIS A 38 -0.563 -12.690 6.816 1.00 0.00 C ATOM 568 CG HIS A 38 -0.715 -11.805 8.023 1.00 0.00 C ATOM 569 ND1 HIS A 38 -1.895 -11.737 8.747 1.00 0.00 N ATOM 570 CD2 HIS A 38 0.155 -10.944 8.647 1.00 0.00 C ATOM 571 CE1 HIS A 38 -1.705 -10.863 9.754 1.00 0.00 C ATOM 572 NE2 HIS A 38 -0.471 -10.352 9.739 1.00 0.00 N ATOM 0 H HIS A 38 -1.118 -10.114 6.549 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.673 -12.384 4.687 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.078 -13.637 6.979 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.489 -12.923 6.654 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.172 -10.755 8.336 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.458 -10.607 10.484 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.073 -9.674 10.389 1.00 0.00 H new ATOM 580 N ILE A 39 -3.023 -13.383 4.994 1.00 0.00 N ATOM 581 CA ILE A 39 -4.435 -13.740 4.866 1.00 0.00 C ATOM 582 C ILE A 39 -4.722 -15.038 5.608 1.00 0.00 C ATOM 583 O ILE A 39 -4.070 -16.055 5.374 1.00 0.00 O ATOM 584 CB ILE A 39 -4.770 -13.915 3.390 1.00 0.00 C ATOM 585 CG1 ILE A 39 -4.508 -12.597 2.664 1.00 0.00 C ATOM 586 CG2 ILE A 39 -6.245 -14.295 3.248 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.526 -12.822 1.153 1.00 0.00 C ATOM 0 H ILE A 39 -2.376 -14.094 4.653 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.046 -12.947 5.298 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.152 -14.702 2.958 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.265 -11.863 2.940 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.544 -12.190 2.968 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.488 -14.421 2.193 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.433 -15.229 3.778 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.866 -13.506 3.672 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.338 -11.878 0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.752 -13.541 0.883 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.500 -13.209 0.854 1.00 0.00 H new ATOM 599 N GLY A 40 -5.703 -14.999 6.501 1.00 0.00 N ATOM 600 CA GLY A 40 -6.069 -16.182 7.272 1.00 0.00 C ATOM 601 C GLY A 40 -4.826 -16.931 7.742 1.00 0.00 C ATOM 602 O GLY A 40 -3.919 -16.341 8.331 1.00 0.00 O ATOM 0 H GLY A 40 -6.256 -14.168 6.709 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.669 -15.888 8.133 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.687 -16.841 6.663 1.00 0.00 H new ATOM 606 N GLN A 41 -4.789 -18.236 7.471 1.00 0.00 N ATOM 607 CA GLN A 41 -3.650 -19.071 7.861 1.00 0.00 C ATOM 608 C GLN A 41 -2.815 -19.439 6.636 1.00 0.00 C ATOM 609 O GLN A 41 -2.223 -20.516 6.580 1.00 0.00 O ATOM 610 CB GLN A 41 -4.153 -20.348 8.540 1.00 0.00 C ATOM 611 CG GLN A 41 -5.071 -21.118 7.586 1.00 0.00 C ATOM 612 CD GLN A 41 -5.601 -22.372 8.275 1.00 0.00 C ATOM 613 OE1 GLN A 41 -4.904 -22.973 9.093 1.00 0.00 O ATOM 614 NE2 GLN A 41 -6.798 -22.805 7.992 1.00 0.00 N ATOM 0 H GLN A 41 -5.532 -18.738 6.984 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.027 -18.509 8.557 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.308 -20.973 8.830 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.692 -20.097 9.454 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.902 -20.484 7.276 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.525 -21.392 6.683 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.374 -22.306 7.314 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.158 -23.643 8.449 1.00 0.00 H new ATOM 623 N SER A 42 -2.776 -18.542 5.650 1.00 0.00 N ATOM 624 CA SER A 42 -2.013 -18.793 4.428 1.00 0.00 C ATOM 625 C SER A 42 -0.556 -18.411 4.620 1.00 0.00 C ATOM 626 O SER A 42 0.292 -18.694 3.770 1.00 0.00 O ATOM 627 CB SER A 42 -2.590 -17.970 3.282 1.00 0.00 C ATOM 628 OG SER A 42 -3.800 -18.566 2.838 1.00 0.00 O ATOM 0 H SER A 42 -3.259 -17.644 5.673 1.00 0.00 H new ATOM 0 HA SER A 42 -2.078 -19.856 4.196 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.774 -16.947 3.611 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.875 -17.917 2.461 1.00 0.00 H new ATOM 0 HG SER A 42 -4.174 -18.038 2.102 1.00 0.00 H new ATOM 634 N LEU A 43 -0.279 -17.753 5.733 1.00 0.00 N ATOM 635 CA LEU A 43 1.070 -17.305 6.045 1.00 0.00 C ATOM 636 C LEU A 43 1.770 -16.774 4.795 1.00 0.00 C ATOM 637 O LEU A 43 2.992 -16.849 4.677 1.00 0.00 O ATOM 638 CB LEU A 43 1.873 -18.477 6.651 1.00 0.00 C ATOM 639 CG LEU A 43 2.776 -17.996 7.804 1.00 0.00 C ATOM 640 CD1 LEU A 43 3.770 -16.942 7.281 1.00 0.00 C ATOM 641 CD2 LEU A 43 1.906 -17.417 8.950 1.00 0.00 C ATOM 0 H LEU A 43 -0.974 -17.515 6.440 1.00 0.00 H new ATOM 0 HA LEU A 43 1.012 -16.492 6.769 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.187 -19.241 7.017 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.484 -18.942 5.877 1.00 0.00 H new ATOM 0 HG LEU A 43 3.343 -18.839 8.198 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.406 -16.605 8.099 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.388 -17.382 6.498 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.220 -16.093 6.875 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.551 -17.079 9.761 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.323 -16.575 8.575 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.231 -18.189 9.320 1.00 0.00 H new ATOM 653 N ASP A 44 0.982 -16.239 3.869 1.00 0.00 N ATOM 654 CA ASP A 44 1.522 -15.689 2.631 1.00 0.00 C ATOM 655 C ASP A 44 1.445 -14.167 2.653 1.00 0.00 C ATOM 656 O ASP A 44 0.380 -13.596 2.884 1.00 0.00 O ATOM 657 CB ASP A 44 0.734 -16.233 1.442 1.00 0.00 C ATOM 658 CG ASP A 44 1.461 -15.891 0.150 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.439 -15.166 0.219 1.00 0.00 O ATOM 660 OD2 ASP A 44 1.031 -16.363 -0.888 1.00 0.00 O ATOM 0 H ASP A 44 -0.033 -16.174 3.952 1.00 0.00 H new ATOM 0 HA ASP A 44 2.567 -15.985 2.537 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.620 -17.313 1.532 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.269 -15.806 1.431 1.00 0.00 H new ATOM 665 N PHE A 45 2.581 -13.519 2.414 1.00 0.00 N ATOM 666 CA PHE A 45 2.640 -12.063 2.406 1.00 0.00 C ATOM 667 C PHE A 45 2.379 -11.548 0.997 1.00 0.00 C ATOM 668 O PHE A 45 3.057 -11.940 0.048 1.00 0.00 O ATOM 669 CB PHE A 45 4.014 -11.593 2.887 1.00 0.00 C ATOM 670 CG PHE A 45 4.136 -11.807 4.377 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.560 -10.886 5.258 1.00 0.00 C ATOM 672 CD2 PHE A 45 4.825 -12.918 4.877 1.00 0.00 C ATOM 673 CE1 PHE A 45 3.669 -11.076 6.640 1.00 0.00 C ATOM 674 CE2 PHE A 45 4.936 -13.110 6.260 1.00 0.00 C ATOM 675 CZ PHE A 45 4.360 -12.186 7.143 1.00 0.00 C ATOM 0 H PHE A 45 3.471 -13.979 2.224 1.00 0.00 H new ATOM 0 HA PHE A 45 1.878 -11.670 3.079 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.799 -12.142 2.366 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.151 -10.538 2.650 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.031 -10.028 4.871 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.271 -13.628 4.196 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.220 -10.366 7.319 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.465 -13.969 6.646 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.449 -12.330 8.210 1.00 0.00 H new ATOM 685 N VAL A 46 1.384 -10.672 0.869 1.00 0.00 N ATOM 686 CA VAL A 46 1.011 -10.101 -0.425 1.00 0.00 C ATOM 687 C VAL A 46 1.147 -8.588 -0.384 1.00 0.00 C ATOM 688 O VAL A 46 0.771 -7.947 0.600 1.00 0.00 O ATOM 689 CB VAL A 46 -0.429 -10.484 -0.765 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.521 -11.998 -0.959 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.353 -10.058 0.379 1.00 0.00 C ATOM 0 H VAL A 46 0.818 -10.340 1.650 1.00 0.00 H new ATOM 0 HA VAL A 46 1.677 -10.496 -1.192 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.732 -9.981 -1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.548 -12.272 -1.202 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.137 -12.301 -1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.218 -12.502 -0.041 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.380 -10.331 0.138 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.050 -10.561 1.298 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.287 -8.979 0.517 1.00 0.00 H new ATOM 701 N CYS A 47 1.687 -8.023 -1.461 1.00 0.00 N ATOM 702 CA CYS A 47 1.877 -6.580 -1.553 1.00 0.00 C ATOM 703 C CYS A 47 0.681 -5.965 -2.266 1.00 0.00 C ATOM 704 O CYS A 47 0.388 -6.296 -3.417 1.00 0.00 O ATOM 705 CB CYS A 47 3.193 -6.294 -2.307 1.00 0.00 C ATOM 706 SG CYS A 47 4.464 -5.720 -1.148 1.00 0.00 S ATOM 0 H CYS A 47 2.000 -8.543 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 47 1.947 -6.136 -0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.534 -7.196 -2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.024 -5.540 -3.076 1.00 0.00 H new ATOM 711 N VAL A 48 -0.021 -5.077 -1.564 1.00 0.00 N ATOM 712 CA VAL A 48 -1.200 -4.433 -2.128 1.00 0.00 C ATOM 713 C VAL A 48 -1.173 -2.944 -1.859 1.00 0.00 C ATOM 714 O VAL A 48 -0.578 -2.488 -0.885 1.00 0.00 O ATOM 715 CB VAL A 48 -2.467 -5.061 -1.528 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.666 -4.569 -0.090 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.679 -4.676 -2.380 1.00 0.00 C ATOM 0 H VAL A 48 0.206 -4.791 -0.612 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.203 -4.583 -3.208 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.360 -6.146 -1.518 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.567 -5.019 0.327 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.805 -4.853 0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.769 -3.484 -0.088 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.579 -5.121 -1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.783 -3.591 -2.395 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.539 -5.041 -3.397 1.00 0.00 H new ATOM 727 N CYS A 49 -1.827 -2.191 -2.732 1.00 0.00 N ATOM 728 CA CYS A 49 -1.879 -0.741 -2.585 1.00 0.00 C ATOM 729 C CYS A 49 -3.174 -0.337 -1.906 1.00 0.00 C ATOM 730 O CYS A 49 -4.052 -1.173 -1.679 1.00 0.00 O ATOM 731 CB CYS A 49 -1.774 -0.047 -3.942 1.00 0.00 C ATOM 732 SG CYS A 49 -0.507 -0.856 -4.936 1.00 0.00 S ATOM 0 H CYS A 49 -2.326 -2.555 -3.544 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.032 -0.432 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.734 -0.085 -4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.527 1.006 -3.806 1.00 0.00 H new ATOM 737 N PHE A 50 -3.289 0.945 -1.561 1.00 0.00 N ATOM 738 CA PHE A 50 -4.485 1.447 -0.884 1.00 0.00 C ATOM 739 C PHE A 50 -4.987 2.734 -1.543 1.00 0.00 C ATOM 740 O PHE A 50 -4.195 3.531 -2.048 1.00 0.00 O ATOM 741 CB PHE A 50 -4.167 1.728 0.592 1.00 0.00 C ATOM 742 CG PHE A 50 -4.129 0.428 1.354 1.00 0.00 C ATOM 743 CD1 PHE A 50 -5.305 -0.097 1.902 1.00 0.00 C ATOM 744 CD2 PHE A 50 -2.918 -0.253 1.506 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.266 -1.309 2.604 1.00 0.00 C ATOM 746 CE2 PHE A 50 -2.878 -1.464 2.202 1.00 0.00 C ATOM 747 CZ PHE A 50 -4.052 -1.992 2.754 1.00 0.00 C ATOM 0 H PHE A 50 -2.574 1.651 -1.737 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.263 0.687 -0.960 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -3.209 2.240 0.677 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -4.921 2.390 1.018 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.240 0.431 1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -2.012 0.157 1.085 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.171 -1.716 3.029 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.943 -1.992 2.314 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.021 -2.926 3.295 1.00 0.00 H new ATOM 757 N PRO A 51 -6.280 2.959 -1.532 1.00 0.00 N ATOM 758 CA PRO A 51 -6.892 4.184 -2.129 1.00 0.00 C ATOM 759 C PRO A 51 -6.531 5.451 -1.352 1.00 0.00 C ATOM 760 O PRO A 51 -6.116 5.387 -0.195 1.00 0.00 O ATOM 761 CB PRO A 51 -8.400 3.896 -2.065 1.00 0.00 C ATOM 762 CG PRO A 51 -8.564 2.935 -0.938 1.00 0.00 C ATOM 763 CD PRO A 51 -7.309 2.071 -0.953 1.00 0.00 C ATOM 0 HA PRO A 51 -6.534 4.375 -3.141 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.969 4.809 -1.890 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.760 3.470 -3.002 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.668 3.459 0.012 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.460 2.328 -1.067 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.037 1.743 0.050 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.448 1.173 -1.555 1.00 0.00 H new