USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=6 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 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -179:sc= -0.984 (180deg=-1) USER MOD Single : A 23 ASN : amide:sc= -10.7! C(o=-11!,f=-8.9!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 92:sc= 1.21 USER MOD Single : A 29 SER OG : rot -36:sc= 0.608 USER MOD Single : A 30 ASN : amide:sc= -1.82! C(o=-1.8!,f=-3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -3.09! K(o=-3.1!,f=0.44) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -8.479 -2.335 -2.905 1.00 0.00 N ATOM 122 CA PRO A 8 -7.005 -2.583 -2.861 1.00 0.00 C ATOM 123 C PRO A 8 -6.509 -3.234 -4.155 1.00 0.00 C ATOM 124 O PRO A 8 -7.222 -4.031 -4.764 1.00 0.00 O ATOM 125 CB PRO A 8 -6.826 -3.516 -1.646 1.00 0.00 C ATOM 126 CG PRO A 8 -8.078 -3.357 -0.839 1.00 0.00 C ATOM 127 CD PRO A 8 -9.185 -3.071 -1.847 1.00 0.00 C ATOM 0 HA PRO A 8 -6.425 -1.665 -2.769 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.690 -4.551 -1.961 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.946 -3.241 -1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.293 -4.260 -0.267 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.981 -2.542 -0.122 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.636 -3.989 -2.224 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.988 -2.478 -1.409 1.00 0.00 H new ATOM 135 N LEU A 9 -5.292 -2.883 -4.577 1.00 0.00 N ATOM 136 CA LEU A 9 -4.722 -3.435 -5.812 1.00 0.00 C ATOM 137 C LEU A 9 -3.469 -4.257 -5.503 1.00 0.00 C ATOM 138 O LEU A 9 -2.479 -3.726 -5.003 1.00 0.00 O ATOM 139 CB LEU A 9 -4.358 -2.276 -6.762 1.00 0.00 C ATOM 140 CG LEU A 9 -4.314 -2.765 -8.220 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.996 -1.584 -9.144 1.00 0.00 C ATOM 142 CD2 LEU A 9 -3.246 -3.856 -8.389 1.00 0.00 C ATOM 0 H LEU A 9 -4.685 -2.225 -4.088 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.458 -4.087 -6.284 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.090 -1.474 -6.664 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.390 -1.860 -6.483 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.285 -3.185 -8.481 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.964 -1.929 -10.178 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.768 -0.822 -9.039 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.029 -1.160 -8.873 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.229 -4.190 -9.426 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.269 -3.454 -8.121 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.481 -4.699 -7.740 1.00 0.00 H new ATOM 154 N LEU A 10 -3.511 -5.547 -5.829 1.00 0.00 N ATOM 155 CA LEU A 10 -2.368 -6.436 -5.610 1.00 0.00 C ATOM 156 C LEU A 10 -1.498 -6.410 -6.858 1.00 0.00 C ATOM 157 O LEU A 10 -2.004 -6.539 -7.973 1.00 0.00 O ATOM 158 CB LEU A 10 -2.869 -7.856 -5.313 1.00 0.00 C ATOM 159 CG LEU A 10 -1.707 -8.763 -4.860 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.273 -9.963 -4.090 1.00 0.00 C ATOM 161 CD2 LEU A 10 -0.889 -9.265 -6.070 1.00 0.00 C ATOM 0 H LEU A 10 -4.323 -6.002 -6.246 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.779 -6.104 -4.755 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.634 -7.822 -4.537 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.337 -8.275 -6.204 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.045 -8.183 -4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.455 -10.607 -3.768 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.822 -9.609 -3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.945 -10.526 -4.737 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.076 -9.902 -5.721 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.537 -9.835 -6.736 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.476 -8.412 -6.609 1.00 0.00 H new ATOM 173 N ILE A 11 -0.186 -6.220 -6.678 1.00 0.00 N ATOM 174 CA ILE A 11 0.733 -6.150 -7.818 1.00 0.00 C ATOM 175 C ILE A 11 1.599 -7.397 -7.878 1.00 0.00 C ATOM 176 O ILE A 11 1.787 -7.987 -8.942 1.00 0.00 O ATOM 177 CB ILE A 11 1.614 -4.890 -7.697 1.00 0.00 C ATOM 178 CG1 ILE A 11 1.893 -4.596 -6.223 1.00 0.00 C ATOM 179 CG2 ILE A 11 0.899 -3.684 -8.305 1.00 0.00 C ATOM 180 CD1 ILE A 11 2.973 -3.506 -6.080 1.00 0.00 C ATOM 0 H ILE A 11 0.258 -6.113 -5.766 1.00 0.00 H new ATOM 0 HA ILE A 11 0.153 -6.092 -8.739 1.00 0.00 H new ATOM 0 HB ILE A 11 2.548 -5.069 -8.229 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.975 -4.273 -5.732 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.220 -5.507 -5.721 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.532 -2.801 -8.213 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.694 -3.875 -9.358 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.040 -3.514 -7.778 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.156 -3.312 -5.023 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.895 -3.844 -6.552 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.632 -2.590 -6.563 1.00 0.00 H new ATOM 192 N GLY A 12 2.120 -7.791 -6.729 1.00 0.00 N ATOM 193 CA GLY A 12 2.963 -8.968 -6.654 1.00 0.00 C ATOM 194 C GLY A 12 3.104 -9.437 -5.226 1.00 0.00 C ATOM 195 O GLY A 12 2.497 -8.883 -4.310 1.00 0.00 O ATOM 0 H GLY A 12 1.974 -7.314 -5.839 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.537 -9.765 -7.263 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.947 -8.743 -7.066 1.00 0.00 H new ATOM 199 N THR A 13 3.917 -10.464 -5.044 1.00 0.00 N ATOM 200 CA THR A 13 4.150 -11.017 -3.726 1.00 0.00 C ATOM 201 C THR A 13 5.274 -10.258 -3.043 1.00 0.00 C ATOM 202 O THR A 13 6.289 -9.941 -3.660 1.00 0.00 O ATOM 203 CB THR A 13 4.509 -12.502 -3.826 1.00 0.00 C ATOM 204 OG1 THR A 13 3.581 -13.154 -4.682 1.00 0.00 O ATOM 205 CG2 THR A 13 4.441 -13.129 -2.433 1.00 0.00 C ATOM 0 H THR A 13 4.426 -10.930 -5.795 1.00 0.00 H new ATOM 0 HA THR A 13 3.238 -10.918 -3.137 1.00 0.00 H new ATOM 0 HB THR A 13 5.516 -12.611 -4.230 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.810 -14.105 -4.749 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.696 -14.187 -2.497 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.147 -12.625 -1.772 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.432 -13.022 -2.035 1.00 0.00 H new ATOM 213 N CYS A 14 5.095 -9.959 -1.768 1.00 0.00 N ATOM 214 CA CYS A 14 6.111 -9.232 -1.023 1.00 0.00 C ATOM 215 C CYS A 14 7.498 -9.831 -1.269 1.00 0.00 C ATOM 216 O CYS A 14 8.512 -9.230 -0.913 1.00 0.00 O ATOM 217 CB CYS A 14 5.786 -9.283 0.471 1.00 0.00 C ATOM 218 SG CYS A 14 6.717 -7.997 1.341 1.00 0.00 S ATOM 0 H CYS A 14 4.264 -10.205 -1.230 1.00 0.00 H new ATOM 0 HA CYS A 14 6.116 -8.196 -1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.717 -9.139 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.037 -10.264 0.875 1.00 0.00 H new ATOM 223 N ILE A 15 7.538 -11.017 -1.877 1.00 0.00 N ATOM 224 CA ILE A 15 8.807 -11.675 -2.160 1.00 0.00 C ATOM 225 C ILE A 15 9.561 -10.930 -3.246 1.00 0.00 C ATOM 226 O ILE A 15 10.768 -10.710 -3.152 1.00 0.00 O ATOM 227 CB ILE A 15 8.561 -13.117 -2.601 1.00 0.00 C ATOM 228 CG1 ILE A 15 7.971 -13.900 -1.427 1.00 0.00 C ATOM 229 CG2 ILE A 15 9.884 -13.763 -3.028 1.00 0.00 C ATOM 230 CD1 ILE A 15 7.488 -15.266 -1.913 1.00 0.00 C ATOM 0 H ILE A 15 6.713 -11.535 -2.179 1.00 0.00 H new ATOM 0 HA ILE A 15 9.408 -11.674 -1.250 1.00 0.00 H new ATOM 0 HB ILE A 15 7.869 -13.128 -3.443 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.721 -14.025 -0.646 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.142 -13.345 -0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.702 -14.791 -3.341 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.312 -13.201 -3.858 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.579 -13.757 -2.189 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.068 -15.823 -1.075 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.724 -15.131 -2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.327 -15.821 -2.333 1.00 0.00 H new ATOM 242 N GLU A 16 8.828 -10.552 -4.286 1.00 0.00 N ATOM 243 CA GLU A 16 9.411 -9.838 -5.407 1.00 0.00 C ATOM 244 C GLU A 16 9.391 -8.336 -5.152 1.00 0.00 C ATOM 245 O GLU A 16 10.255 -7.603 -5.630 1.00 0.00 O ATOM 246 CB GLU A 16 8.645 -10.180 -6.683 1.00 0.00 C ATOM 247 CG GLU A 16 7.155 -9.925 -6.480 1.00 0.00 C ATOM 248 CD GLU A 16 6.430 -9.993 -7.820 1.00 0.00 C ATOM 249 OE1 GLU A 16 7.014 -9.584 -8.809 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.304 -10.461 -7.840 1.00 0.00 O ATOM 0 H GLU A 16 7.827 -10.730 -4.373 1.00 0.00 H new ATOM 0 HA GLU A 16 10.450 -10.144 -5.525 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.016 -9.578 -7.512 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.811 -11.224 -6.948 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.741 -10.664 -5.794 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.003 -8.947 -6.024 1.00 0.00 H new ATOM 257 N PHE A 17 8.396 -7.882 -4.384 1.00 0.00 N ATOM 258 CA PHE A 17 8.267 -6.460 -4.054 1.00 0.00 C ATOM 259 C PHE A 17 8.212 -6.256 -2.536 1.00 0.00 C ATOM 260 O PHE A 17 7.132 -6.151 -1.958 1.00 0.00 O ATOM 261 CB PHE A 17 7.004 -5.890 -4.711 1.00 0.00 C ATOM 262 CG PHE A 17 7.207 -5.841 -6.214 1.00 0.00 C ATOM 263 CD1 PHE A 17 8.221 -5.042 -6.762 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.398 -6.607 -7.057 1.00 0.00 C ATOM 265 CE1 PHE A 17 8.420 -5.007 -8.141 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.600 -6.577 -8.440 1.00 0.00 C ATOM 267 CZ PHE A 17 7.611 -5.776 -8.985 1.00 0.00 C ATOM 0 H PHE A 17 7.671 -8.476 -3.981 1.00 0.00 H new ATOM 0 HA PHE A 17 9.141 -5.932 -4.436 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.141 -6.510 -4.468 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.798 -4.891 -4.326 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.850 -4.451 -6.113 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.615 -7.223 -6.640 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.199 -4.386 -8.558 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.975 -7.173 -9.089 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.766 -5.752 -10.054 1.00 0.00 H new ATOM 277 N PRO A 18 9.356 -6.196 -1.887 1.00 0.00 N ATOM 278 CA PRO A 18 9.443 -5.984 -0.407 1.00 0.00 C ATOM 279 C PRO A 18 8.657 -4.748 0.032 1.00 0.00 C ATOM 280 O PRO A 18 8.001 -4.114 -0.779 1.00 0.00 O ATOM 281 CB PRO A 18 10.950 -5.825 -0.142 1.00 0.00 C ATOM 282 CG PRO A 18 11.625 -6.497 -1.296 1.00 0.00 C ATOM 283 CD PRO A 18 10.690 -6.331 -2.494 1.00 0.00 C ATOM 0 HA PRO A 18 9.007 -6.808 0.159 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.230 -4.773 -0.080 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.234 -6.287 0.804 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.597 -6.045 -1.495 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.801 -7.551 -1.083 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.950 -5.453 -3.085 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.740 -7.191 -3.162 1.00 0.00 H new ATOM 291 N THR A 19 8.710 -4.421 1.320 1.00 0.00 N ATOM 292 CA THR A 19 7.959 -3.276 1.836 1.00 0.00 C ATOM 293 C THR A 19 8.334 -1.967 1.140 1.00 0.00 C ATOM 294 O THR A 19 7.454 -1.222 0.707 1.00 0.00 O ATOM 295 CB THR A 19 8.213 -3.133 3.341 1.00 0.00 C ATOM 296 OG1 THR A 19 7.772 -4.307 4.008 1.00 0.00 O ATOM 297 CG2 THR A 19 7.449 -1.920 3.876 1.00 0.00 C ATOM 0 H THR A 19 9.257 -4.924 2.019 1.00 0.00 H new ATOM 0 HA THR A 19 6.904 -3.466 1.637 1.00 0.00 H new ATOM 0 HB THR A 19 9.279 -2.994 3.519 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.935 -4.218 4.970 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.630 -1.819 4.946 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.790 -1.020 3.364 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.382 -2.055 3.700 1.00 0.00 H new ATOM 305 N GLU A 20 9.623 -1.679 1.043 1.00 0.00 N ATOM 306 CA GLU A 20 10.077 -0.437 0.414 1.00 0.00 C ATOM 307 C GLU A 20 9.544 -0.296 -1.013 1.00 0.00 C ATOM 308 O GLU A 20 8.868 0.679 -1.337 1.00 0.00 O ATOM 309 CB GLU A 20 11.609 -0.398 0.412 1.00 0.00 C ATOM 310 CG GLU A 20 12.166 -1.597 -0.374 1.00 0.00 C ATOM 311 CD GLU A 20 13.587 -1.914 0.084 1.00 0.00 C ATOM 312 OE1 GLU A 20 14.314 -0.982 0.386 1.00 0.00 O ATOM 313 OE2 GLU A 20 13.924 -3.085 0.130 1.00 0.00 O ATOM 0 H GLU A 20 10.372 -2.280 1.387 1.00 0.00 H new ATOM 0 HA GLU A 20 9.686 0.400 0.992 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.956 0.533 -0.035 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.983 -0.419 1.436 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.526 -2.467 -0.226 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.161 -1.375 -1.441 1.00 0.00 H new ATOM 320 N LYS A 21 9.859 -1.269 -1.862 1.00 0.00 N ATOM 321 CA LYS A 21 9.410 -1.237 -3.252 1.00 0.00 C ATOM 322 C LYS A 21 7.905 -1.315 -3.350 1.00 0.00 C ATOM 323 O LYS A 21 7.282 -0.607 -4.132 1.00 0.00 O ATOM 324 CB LYS A 21 10.019 -2.420 -4.021 1.00 0.00 C ATOM 325 CG LYS A 21 11.432 -2.063 -4.508 1.00 0.00 C ATOM 326 CD LYS A 21 12.339 -3.303 -4.516 1.00 0.00 C ATOM 327 CE LYS A 21 12.921 -3.524 -3.116 1.00 0.00 C ATOM 328 NZ LYS A 21 13.773 -4.745 -3.127 1.00 0.00 N ATOM 0 H LYS A 21 10.420 -2.085 -1.616 1.00 0.00 H new ATOM 0 HA LYS A 21 9.738 -0.292 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.059 -3.299 -3.378 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.387 -2.675 -4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.379 -1.640 -5.511 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.861 -1.298 -3.861 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.771 -4.180 -4.827 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.144 -3.172 -5.239 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.510 -2.658 -2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.117 -3.634 -2.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.157 -4.909 -2.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.202 -5.565 -3.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.557 -4.616 -3.798 1.00 0.00 H new ATOM 342 N CYS A 22 7.334 -2.212 -2.582 1.00 0.00 N ATOM 343 CA CYS A 22 5.907 -2.417 -2.619 1.00 0.00 C ATOM 344 C CYS A 22 5.148 -1.099 -2.622 1.00 0.00 C ATOM 345 O CYS A 22 4.358 -0.826 -3.525 1.00 0.00 O ATOM 346 CB CYS A 22 5.482 -3.246 -1.417 1.00 0.00 C ATOM 347 SG CYS A 22 3.675 -3.323 -1.338 1.00 0.00 S ATOM 0 H CYS A 22 7.835 -2.810 -1.925 1.00 0.00 H new ATOM 0 HA CYS A 22 5.667 -2.943 -3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.896 -4.252 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.877 -2.806 -0.501 1.00 0.00 H new ATOM 352 N ASN A 23 5.387 -0.291 -1.599 1.00 0.00 N ATOM 353 CA ASN A 23 4.716 0.989 -1.487 1.00 0.00 C ATOM 354 C ASN A 23 5.119 1.902 -2.639 1.00 0.00 C ATOM 355 O ASN A 23 4.272 2.454 -3.318 1.00 0.00 O ATOM 356 CB ASN A 23 5.084 1.646 -0.157 1.00 0.00 C ATOM 357 CG ASN A 23 6.585 1.877 -0.107 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.314 1.109 0.518 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.094 2.898 -0.725 1.00 0.00 N ATOM 0 H ASN A 23 6.037 -0.500 -0.841 1.00 0.00 H new ATOM 0 HA ASN A 23 3.639 0.827 -1.528 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.555 2.593 -0.048 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.775 1.011 0.673 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.100 3.064 -0.693 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.488 3.534 -1.243 1.00 0.00 H new ATOM 366 N LYS A 24 6.417 2.045 -2.866 1.00 0.00 N ATOM 367 CA LYS A 24 6.900 2.905 -3.943 1.00 0.00 C ATOM 368 C LYS A 24 6.184 2.568 -5.234 1.00 0.00 C ATOM 369 O LYS A 24 5.781 3.461 -5.971 1.00 0.00 O ATOM 370 CB LYS A 24 8.418 2.722 -4.103 1.00 0.00 C ATOM 371 CG LYS A 24 9.181 3.766 -3.278 1.00 0.00 C ATOM 372 CD LYS A 24 10.682 3.471 -3.361 1.00 0.00 C ATOM 373 CE LYS A 24 11.459 4.517 -2.561 1.00 0.00 C ATOM 374 NZ LYS A 24 12.916 4.220 -2.650 1.00 0.00 N ATOM 0 H LYS A 24 7.150 1.583 -2.327 1.00 0.00 H new ATOM 0 HA LYS A 24 6.694 3.947 -3.698 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.704 1.720 -3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.691 2.812 -5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.973 4.768 -3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.850 3.740 -2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.888 2.474 -2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.007 3.480 -4.401 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.255 5.515 -2.950 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.137 4.509 -1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.449 4.929 -2.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.102 3.274 -2.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.216 4.249 -3.645 1.00 0.00 H new ATOM 388 N THR A 25 6.012 1.285 -5.486 1.00 0.00 N ATOM 389 CA THR A 25 5.324 0.845 -6.681 1.00 0.00 C ATOM 390 C THR A 25 3.873 1.303 -6.633 1.00 0.00 C ATOM 391 O THR A 25 3.291 1.704 -7.636 1.00 0.00 O ATOM 392 CB THR A 25 5.392 -0.681 -6.798 1.00 0.00 C ATOM 393 OG1 THR A 25 6.731 -1.114 -6.593 1.00 0.00 O ATOM 394 CG2 THR A 25 4.916 -1.113 -8.184 1.00 0.00 C ATOM 0 H THR A 25 6.339 0.532 -4.880 1.00 0.00 H new ATOM 0 HA THR A 25 5.809 1.282 -7.554 1.00 0.00 H new ATOM 0 HB THR A 25 4.748 -1.131 -6.043 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.867 -1.320 -5.644 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.966 -2.199 -8.264 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.887 -0.785 -8.334 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.555 -0.664 -8.944 1.00 0.00 H new ATOM 402 N CYS A 26 3.289 1.233 -5.454 1.00 0.00 N ATOM 403 CA CYS A 26 1.906 1.641 -5.284 1.00 0.00 C ATOM 404 C CYS A 26 1.752 3.158 -5.451 1.00 0.00 C ATOM 405 O CYS A 26 0.719 3.643 -5.904 1.00 0.00 O ATOM 406 CB CYS A 26 1.430 1.219 -3.902 1.00 0.00 C ATOM 407 SG CYS A 26 1.233 -0.577 -3.826 1.00 0.00 S ATOM 0 H CYS A 26 3.745 0.900 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 26 1.300 1.157 -6.050 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.146 1.545 -3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.482 1.706 -3.672 1.00 0.00 H new ATOM 412 N ILE A 27 2.786 3.896 -5.076 1.00 0.00 N ATOM 413 CA ILE A 27 2.774 5.352 -5.169 1.00 0.00 C ATOM 414 C ILE A 27 2.682 5.800 -6.610 1.00 0.00 C ATOM 415 O ILE A 27 1.892 6.680 -6.953 1.00 0.00 O ATOM 416 CB ILE A 27 4.060 5.907 -4.550 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.166 5.448 -3.079 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.076 7.439 -4.647 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.511 6.447 -2.130 1.00 0.00 C ATOM 0 H ILE A 27 3.652 3.508 -4.701 1.00 0.00 H new ATOM 0 HA ILE A 27 1.903 5.727 -4.632 1.00 0.00 H new ATOM 0 HB ILE A 27 4.921 5.524 -5.099 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.691 4.473 -2.966 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.215 5.324 -2.811 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.995 7.822 -4.204 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.026 7.738 -5.694 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.218 7.846 -4.112 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.605 6.090 -1.104 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.003 7.415 -2.224 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.456 6.551 -2.382 1.00 0.00 H new ATOM 431 N GLU A 28 3.506 5.198 -7.454 1.00 0.00 N ATOM 432 CA GLU A 28 3.517 5.558 -8.855 1.00 0.00 C ATOM 433 C GLU A 28 2.240 5.089 -9.547 1.00 0.00 C ATOM 434 O GLU A 28 1.855 5.624 -10.587 1.00 0.00 O ATOM 435 CB GLU A 28 4.745 4.970 -9.553 1.00 0.00 C ATOM 436 CG GLU A 28 4.879 3.500 -9.186 1.00 0.00 C ATOM 437 CD GLU A 28 5.920 2.820 -10.068 1.00 0.00 C ATOM 438 OE1 GLU A 28 6.916 3.454 -10.372 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.707 1.671 -10.420 1.00 0.00 O ATOM 0 H GLU A 28 4.167 4.466 -7.193 1.00 0.00 H new ATOM 0 HA GLU A 28 3.565 6.645 -8.923 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.650 5.079 -10.633 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.641 5.514 -9.255 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.165 3.406 -8.138 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.916 3.002 -9.300 1.00 0.00 H new ATOM 446 N SER A 29 1.586 4.091 -8.958 1.00 0.00 N ATOM 447 CA SER A 29 0.348 3.558 -9.513 1.00 0.00 C ATOM 448 C SER A 29 -0.792 4.530 -9.249 1.00 0.00 C ATOM 449 O SER A 29 -1.928 4.299 -9.660 1.00 0.00 O ATOM 450 CB SER A 29 0.025 2.199 -8.889 1.00 0.00 C ATOM 451 OG SER A 29 -0.390 2.384 -7.543 1.00 0.00 O ATOM 0 H SER A 29 1.893 3.637 -8.098 1.00 0.00 H new ATOM 0 HA SER A 29 0.472 3.428 -10.588 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.761 1.703 -9.458 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.902 1.552 -8.925 1.00 0.00 H new ATOM 0 HG SER A 29 0.119 3.119 -7.142 1.00 0.00 H new ATOM 457 N ASN A 30 -0.462 5.612 -8.553 1.00 0.00 N ATOM 458 CA ASN A 30 -1.435 6.645 -8.211 1.00 0.00 C ATOM 459 C ASN A 30 -2.309 6.198 -7.044 1.00 0.00 C ATOM 460 O ASN A 30 -3.457 6.622 -6.914 1.00 0.00 O ATOM 461 CB ASN A 30 -2.328 6.955 -9.417 1.00 0.00 C ATOM 462 CG ASN A 30 -1.521 6.903 -10.709 1.00 0.00 C ATOM 463 OD1 ASN A 30 -0.347 7.272 -10.729 1.00 0.00 O ATOM 464 ND2 ASN A 30 -2.088 6.461 -11.801 1.00 0.00 N ATOM 0 H ASN A 30 0.481 5.798 -8.211 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.886 7.541 -7.923 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.147 6.237 -9.464 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.776 7.942 -9.301 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.557 6.422 -12.671 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.061 6.156 -11.783 1.00 0.00 H new ATOM 471 N PHE A 31 -1.754 5.335 -6.196 1.00 0.00 N ATOM 472 CA PHE A 31 -2.475 4.815 -5.032 1.00 0.00 C ATOM 473 C PHE A 31 -1.859 5.375 -3.751 1.00 0.00 C ATOM 474 O PHE A 31 -0.730 5.865 -3.757 1.00 0.00 O ATOM 475 CB PHE A 31 -2.397 3.275 -5.012 1.00 0.00 C ATOM 476 CG PHE A 31 -3.506 2.669 -5.859 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.682 3.073 -7.189 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.360 1.703 -5.308 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.708 2.516 -7.962 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.384 1.145 -6.083 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.560 1.553 -7.409 1.00 0.00 C ATOM 0 H PHE A 31 -0.803 4.979 -6.292 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.519 5.121 -5.095 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.427 2.950 -5.388 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.478 2.915 -3.986 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -3.025 3.815 -7.619 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.228 1.389 -4.283 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.842 2.830 -8.987 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.038 0.399 -5.656 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.352 1.126 -8.006 1.00 0.00 H new ATOM 491 N ALA A 32 -2.609 5.294 -2.654 1.00 0.00 N ATOM 492 CA ALA A 32 -2.124 5.794 -1.369 1.00 0.00 C ATOM 493 C ALA A 32 -0.992 4.912 -0.839 1.00 0.00 C ATOM 494 O ALA A 32 -0.846 4.735 0.370 1.00 0.00 O ATOM 495 CB ALA A 32 -3.282 5.834 -0.351 1.00 0.00 C ATOM 0 H ALA A 32 -3.546 4.891 -2.628 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.737 6.803 -1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.914 6.208 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.068 6.493 -0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -3.684 4.830 -0.217 1.00 0.00 H new ATOM 501 N GLY A 33 -0.199 4.358 -1.750 1.00 0.00 N ATOM 502 CA GLY A 33 0.908 3.495 -1.363 1.00 0.00 C ATOM 503 C GLY A 33 0.415 2.083 -1.076 1.00 0.00 C ATOM 504 O GLY A 33 -0.756 1.773 -1.291 1.00 0.00 O ATOM 0 H GLY A 33 -0.302 4.491 -2.756 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.652 3.471 -2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.400 3.901 -0.479 1.00 0.00 H new ATOM 508 N GLY A 34 1.314 1.230 -0.592 1.00 0.00 N ATOM 509 CA GLY A 34 0.961 -0.154 -0.285 1.00 0.00 C ATOM 510 C GLY A 34 1.870 -0.722 0.797 1.00 0.00 C ATOM 511 O GLY A 34 2.787 -0.050 1.268 1.00 0.00 O ATOM 0 H GLY A 34 2.287 1.471 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.077 -0.204 0.044 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.039 -0.762 -1.187 1.00 0.00 H new ATOM 515 N LYS A 35 1.598 -1.960 1.193 1.00 0.00 N ATOM 516 CA LYS A 35 2.383 -2.616 2.232 1.00 0.00 C ATOM 517 C LYS A 35 2.332 -4.131 2.073 1.00 0.00 C ATOM 518 O LYS A 35 1.643 -4.653 1.195 1.00 0.00 O ATOM 519 CB LYS A 35 1.820 -2.240 3.601 1.00 0.00 C ATOM 520 CG LYS A 35 0.301 -2.450 3.585 1.00 0.00 C ATOM 521 CD LYS A 35 -0.245 -2.471 5.011 1.00 0.00 C ATOM 522 CE LYS A 35 -0.147 -1.073 5.631 1.00 0.00 C ATOM 523 NZ LYS A 35 -0.838 -1.065 6.950 1.00 0.00 N ATOM 0 H LYS A 35 0.842 -2.529 0.812 1.00 0.00 H new ATOM 0 HA LYS A 35 3.419 -2.288 2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.277 -2.852 4.378 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.055 -1.201 3.833 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.177 -1.652 3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.062 -3.387 3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.283 -2.804 5.007 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.316 -3.185 5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.899 -0.791 5.755 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.600 -0.337 4.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.772 -0.116 7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.839 -1.317 6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.387 -1.757 7.582 1.00 0.00 H new ATOM 537 N CYS A 36 3.056 -4.833 2.942 1.00 0.00 N ATOM 538 CA CYS A 36 3.086 -6.296 2.919 1.00 0.00 C ATOM 539 C CYS A 36 2.245 -6.854 4.065 1.00 0.00 C ATOM 540 O CYS A 36 2.541 -6.614 5.235 1.00 0.00 O ATOM 541 CB CYS A 36 4.529 -6.787 3.051 1.00 0.00 C ATOM 542 SG CYS A 36 5.416 -6.459 1.506 1.00 0.00 S ATOM 0 H CYS A 36 3.631 -4.413 3.672 1.00 0.00 H new ATOM 0 HA CYS A 36 2.673 -6.644 1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 36 5.023 -6.282 3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.543 -7.854 3.273 1.00 0.00 H new ATOM 547 N VAL A 37 1.189 -7.598 3.725 1.00 0.00 N ATOM 548 CA VAL A 37 0.307 -8.183 4.740 1.00 0.00 C ATOM 549 C VAL A 37 -0.033 -9.626 4.396 1.00 0.00 C ATOM 550 O VAL A 37 0.076 -10.044 3.242 1.00 0.00 O ATOM 551 CB VAL A 37 -0.988 -7.373 4.841 1.00 0.00 C ATOM 552 CG1 VAL A 37 -0.671 -5.954 5.316 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.661 -7.312 3.468 1.00 0.00 C ATOM 0 H VAL A 37 0.925 -7.809 2.763 1.00 0.00 H new ATOM 0 HA VAL A 37 0.831 -8.160 5.695 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.658 -7.852 5.554 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.594 -5.379 5.387 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.194 -5.996 6.295 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.001 -5.474 4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.583 -6.735 3.540 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.989 -6.835 2.754 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.891 -8.323 3.130 1.00 0.00 H new ATOM 563 N HIS A 38 -0.455 -10.384 5.407 1.00 0.00 N ATOM 564 CA HIS A 38 -0.823 -11.786 5.215 1.00 0.00 C ATOM 565 C HIS A 38 -2.312 -11.909 4.901 1.00 0.00 C ATOM 566 O HIS A 38 -3.101 -11.020 5.218 1.00 0.00 O ATOM 567 CB HIS A 38 -0.479 -12.605 6.470 1.00 0.00 C ATOM 568 CG HIS A 38 -0.676 -11.757 7.696 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.056 -11.958 8.856 1.00 0.00 N ATOM 570 CD2 HIS A 38 -1.513 -10.704 7.958 1.00 0.00 C ATOM 571 CE1 HIS A 38 -0.353 -11.045 9.756 1.00 0.00 C ATOM 572 NE2 HIS A 38 -1.309 -10.255 9.260 1.00 0.00 N ATOM 0 H HIS A 38 -0.551 -10.051 6.366 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.255 -12.179 4.372 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.112 -13.491 6.523 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.553 -12.953 6.418 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -2.223 -10.286 7.260 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.043 -10.961 10.757 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.787 -9.488 9.733 1.00 0.00 H new ATOM 580 N ILE A 39 -2.684 -13.021 4.268 1.00 0.00 N ATOM 581 CA ILE A 39 -4.078 -13.267 3.900 1.00 0.00 C ATOM 582 C ILE A 39 -4.694 -14.317 4.818 1.00 0.00 C ATOM 583 O ILE A 39 -4.152 -15.412 4.973 1.00 0.00 O ATOM 584 CB ILE A 39 -4.142 -13.774 2.460 1.00 0.00 C ATOM 585 CG1 ILE A 39 -3.419 -12.797 1.525 1.00 0.00 C ATOM 586 CG2 ILE A 39 -5.601 -13.922 2.024 1.00 0.00 C ATOM 587 CD1 ILE A 39 -3.981 -11.377 1.684 1.00 0.00 C ATOM 0 H ILE A 39 -2.040 -13.765 3.999 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.633 -12.334 3.997 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.651 -14.746 2.407 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.351 -12.798 1.745 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.531 -13.124 0.491 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.639 -14.284 0.996 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.106 -14.633 2.678 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.099 -12.955 2.087 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.454 -10.700 1.012 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.043 -11.377 1.440 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.845 -11.045 2.713 1.00 0.00 H new ATOM 599 N GLY A 40 -5.831 -13.983 5.419 1.00 0.00 N ATOM 600 CA GLY A 40 -6.515 -14.911 6.314 1.00 0.00 C ATOM 601 C GLY A 40 -5.519 -15.648 7.205 1.00 0.00 C ATOM 602 O GLY A 40 -5.073 -15.117 8.224 1.00 0.00 O ATOM 0 H GLY A 40 -6.296 -13.083 5.304 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.228 -14.366 6.933 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.087 -15.631 5.729 1.00 0.00 H new ATOM 606 N GLN A 41 -5.171 -16.875 6.813 1.00 0.00 N ATOM 607 CA GLN A 41 -4.223 -17.686 7.581 1.00 0.00 C ATOM 608 C GLN A 41 -3.220 -18.354 6.635 1.00 0.00 C ATOM 609 O GLN A 41 -2.594 -19.354 6.980 1.00 0.00 O ATOM 610 CB GLN A 41 -4.990 -18.753 8.383 1.00 0.00 C ATOM 611 CG GLN A 41 -4.133 -19.262 9.550 1.00 0.00 C ATOM 612 CD GLN A 41 -4.901 -20.317 10.339 1.00 0.00 C ATOM 613 OE1 GLN A 41 -6.122 -20.412 10.225 1.00 0.00 O ATOM 614 NE2 GLN A 41 -4.252 -21.126 11.132 1.00 0.00 N ATOM 0 H GLN A 41 -5.529 -17.328 5.972 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.676 -17.045 8.273 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.921 -18.332 8.763 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -5.259 -19.584 7.731 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.202 -19.685 9.171 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.863 -18.432 10.203 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.239 -21.046 11.225 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.758 -21.839 11.658 1.00 0.00 H new ATOM 623 N SER A 42 -3.067 -17.789 5.438 1.00 0.00 N ATOM 624 CA SER A 42 -2.129 -18.340 4.463 1.00 0.00 C ATOM 625 C SER A 42 -0.714 -17.909 4.789 1.00 0.00 C ATOM 626 O SER A 42 0.250 -18.384 4.189 1.00 0.00 O ATOM 627 CB SER A 42 -2.470 -17.848 3.062 1.00 0.00 C ATOM 628 OG SER A 42 -3.697 -18.431 2.644 1.00 0.00 O ATOM 0 H SER A 42 -3.573 -16.961 5.124 1.00 0.00 H new ATOM 0 HA SER A 42 -2.204 -19.427 4.504 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.550 -16.761 3.056 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.673 -18.113 2.367 1.00 0.00 H new ATOM 0 HG SER A 42 -3.919 -18.115 1.744 1.00 0.00 H new ATOM 634 N LEU A 43 -0.596 -17.001 5.742 1.00 0.00 N ATOM 635 CA LEU A 43 0.703 -16.501 6.141 1.00 0.00 C ATOM 636 C LEU A 43 1.536 -16.132 4.900 1.00 0.00 C ATOM 637 O LEU A 43 2.762 -16.197 4.915 1.00 0.00 O ATOM 638 CB LEU A 43 1.413 -17.575 6.991 1.00 0.00 C ATOM 639 CG LEU A 43 2.216 -16.928 8.128 1.00 0.00 C ATOM 640 CD1 LEU A 43 2.896 -18.021 8.957 1.00 0.00 C ATOM 641 CD2 LEU A 43 3.279 -16.004 7.540 1.00 0.00 C ATOM 0 H LEU A 43 -1.382 -16.598 6.251 1.00 0.00 H new ATOM 0 HA LEU A 43 0.586 -15.597 6.739 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.676 -18.263 7.406 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.078 -18.164 6.359 1.00 0.00 H new ATOM 0 HG LEU A 43 1.544 -16.351 8.764 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.467 -17.563 9.765 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.139 -18.683 9.378 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.567 -18.596 8.320 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.849 -15.545 8.348 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.951 -16.581 6.904 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.797 -15.226 6.948 1.00 0.00 H new ATOM 653 N ASP A 44 0.855 -15.731 3.825 1.00 0.00 N ATOM 654 CA ASP A 44 1.536 -15.329 2.588 1.00 0.00 C ATOM 655 C ASP A 44 1.544 -13.807 2.483 1.00 0.00 C ATOM 656 O ASP A 44 0.487 -13.182 2.447 1.00 0.00 O ATOM 657 CB ASP A 44 0.823 -15.923 1.369 1.00 0.00 C ATOM 658 CG ASP A 44 1.709 -15.796 0.132 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.905 -15.613 0.297 1.00 0.00 O ATOM 660 OD2 ASP A 44 1.179 -15.883 -0.963 1.00 0.00 O ATOM 0 H ASP A 44 -0.163 -15.675 3.783 1.00 0.00 H new ATOM 0 HA ASP A 44 2.560 -15.701 2.612 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.587 -16.971 1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.123 -15.407 1.203 1.00 0.00 H new ATOM 665 N PHE A 45 2.733 -13.211 2.438 1.00 0.00 N ATOM 666 CA PHE A 45 2.839 -11.763 2.352 1.00 0.00 C ATOM 667 C PHE A 45 2.646 -11.312 0.917 1.00 0.00 C ATOM 668 O PHE A 45 3.242 -11.869 -0.004 1.00 0.00 O ATOM 669 CB PHE A 45 4.215 -11.308 2.845 1.00 0.00 C ATOM 670 CG PHE A 45 4.337 -11.576 4.326 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.758 -10.695 5.248 1.00 0.00 C ATOM 672 CD2 PHE A 45 5.031 -12.705 4.777 1.00 0.00 C ATOM 673 CE1 PHE A 45 3.873 -10.944 6.620 1.00 0.00 C ATOM 674 CE2 PHE A 45 5.145 -12.955 6.150 1.00 0.00 C ATOM 675 CZ PHE A 45 4.566 -12.075 7.071 1.00 0.00 C ATOM 0 H PHE A 45 3.625 -13.705 2.460 1.00 0.00 H new ATOM 0 HA PHE A 45 2.065 -11.319 2.978 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.999 -11.837 2.304 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.351 -10.245 2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.223 -9.824 4.900 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.479 -13.383 4.066 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.428 -10.264 7.331 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.680 -13.827 6.498 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.653 -12.268 8.130 1.00 0.00 H new ATOM 685 N VAL A 46 1.811 -10.297 0.731 1.00 0.00 N ATOM 686 CA VAL A 46 1.544 -9.775 -0.603 1.00 0.00 C ATOM 687 C VAL A 46 1.583 -8.261 -0.599 1.00 0.00 C ATOM 688 O VAL A 46 1.304 -7.624 0.417 1.00 0.00 O ATOM 689 CB VAL A 46 0.175 -10.255 -1.085 1.00 0.00 C ATOM 690 CG1 VAL A 46 0.176 -11.781 -1.171 1.00 0.00 C ATOM 691 CG2 VAL A 46 -0.900 -9.801 -0.095 1.00 0.00 C ATOM 0 H VAL A 46 1.310 -9.822 1.482 1.00 0.00 H new ATOM 0 HA VAL A 46 2.315 -10.143 -1.280 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.035 -9.834 -2.068 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.799 -12.127 -1.514 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.944 -12.105 -1.873 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.384 -12.201 -0.187 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.877 -10.142 -0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.691 -10.224 0.888 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.898 -8.713 -0.030 1.00 0.00 H new ATOM 701 N CYS A 47 1.923 -7.691 -1.750 1.00 0.00 N ATOM 702 CA CYS A 47 2.000 -6.245 -1.894 1.00 0.00 C ATOM 703 C CYS A 47 0.685 -5.716 -2.436 1.00 0.00 C ATOM 704 O CYS A 47 0.312 -6.011 -3.572 1.00 0.00 O ATOM 705 CB CYS A 47 3.133 -5.881 -2.857 1.00 0.00 C ATOM 706 SG CYS A 47 3.136 -4.093 -3.126 1.00 0.00 S ATOM 0 H CYS A 47 2.150 -8.211 -2.598 1.00 0.00 H new ATOM 0 HA CYS A 47 2.197 -5.798 -0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.091 -6.200 -2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.002 -6.403 -3.805 1.00 0.00 H new ATOM 711 N VAL A 48 -0.027 -4.939 -1.617 1.00 0.00 N ATOM 712 CA VAL A 48 -1.314 -4.386 -2.030 1.00 0.00 C ATOM 713 C VAL A 48 -1.328 -2.876 -1.856 1.00 0.00 C ATOM 714 O VAL A 48 -0.838 -2.348 -0.857 1.00 0.00 O ATOM 715 CB VAL A 48 -2.441 -5.029 -1.210 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.455 -4.458 0.211 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.785 -4.751 -1.886 1.00 0.00 C ATOM 0 H VAL A 48 0.264 -4.682 -0.674 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.470 -4.608 -3.086 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.272 -6.104 -1.157 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.259 -4.922 0.782 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.500 -4.664 0.695 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.616 -3.381 0.169 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.586 -5.207 -1.304 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.947 -3.675 -1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.781 -5.173 -2.891 1.00 0.00 H new ATOM 727 N CYS A 49 -1.889 -2.185 -2.845 1.00 0.00 N ATOM 728 CA CYS A 49 -1.959 -0.729 -2.806 1.00 0.00 C ATOM 729 C CYS A 49 -3.327 -0.292 -2.298 1.00 0.00 C ATOM 730 O CYS A 49 -4.254 -1.098 -2.240 1.00 0.00 O ATOM 731 CB CYS A 49 -1.729 -0.144 -4.199 1.00 0.00 C ATOM 732 SG CYS A 49 -0.346 -0.974 -5.014 1.00 0.00 S ATOM 0 H CYS A 49 -2.299 -2.608 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.182 -0.364 -2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.632 -0.254 -4.800 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.526 0.924 -4.122 1.00 0.00 H new ATOM 737 N PHE A 50 -3.447 0.983 -1.914 1.00 0.00 N ATOM 738 CA PHE A 50 -4.715 1.509 -1.389 1.00 0.00 C ATOM 739 C PHE A 50 -5.272 2.622 -2.290 1.00 0.00 C ATOM 740 O PHE A 50 -4.509 3.396 -2.868 1.00 0.00 O ATOM 741 CB PHE A 50 -4.490 2.063 0.026 1.00 0.00 C ATOM 742 CG PHE A 50 -4.485 0.931 1.021 1.00 0.00 C ATOM 743 CD1 PHE A 50 -3.303 0.230 1.279 1.00 0.00 C ATOM 744 CD2 PHE A 50 -5.668 0.579 1.680 1.00 0.00 C ATOM 745 CE1 PHE A 50 -3.301 -0.823 2.198 1.00 0.00 C ATOM 746 CE2 PHE A 50 -5.668 -0.474 2.601 1.00 0.00 C ATOM 747 CZ PHE A 50 -4.484 -1.176 2.860 1.00 0.00 C ATOM 0 H PHE A 50 -2.690 1.666 -1.955 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.439 0.695 -1.364 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -3.544 2.602 0.069 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -5.275 2.776 0.277 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -2.391 0.502 0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -6.581 1.120 1.478 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -2.388 -1.364 2.398 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -6.580 -0.745 3.112 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.483 -1.990 3.570 1.00 0.00 H new ATOM 757 N PRO A 51 -6.582 2.725 -2.414 1.00 0.00 N ATOM 758 CA PRO A 51 -7.231 3.777 -3.257 1.00 0.00 C ATOM 759 C PRO A 51 -6.949 5.187 -2.735 1.00 0.00 C ATOM 760 O PRO A 51 -6.781 5.393 -1.534 1.00 0.00 O ATOM 761 CB PRO A 51 -8.734 3.443 -3.183 1.00 0.00 C ATOM 762 CG PRO A 51 -8.894 2.603 -1.959 1.00 0.00 C ATOM 763 CD PRO A 51 -7.583 1.851 -1.774 1.00 0.00 C ATOM 0 HA PRO A 51 -6.849 3.775 -4.278 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.335 4.350 -3.118 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.061 2.906 -4.073 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.111 3.223 -1.089 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.727 1.909 -2.072 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.359 1.692 -0.719 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.616 0.869 -2.245 1.00 0.00 H new