USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 19 LYS NZ :NH3+ 175:sc= -0.196 (180deg=0) USER MOD Set 1.2: A 27 MET CE :methyl -127:sc= -0.206 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.354 K(o=-0.35,f=-1.8) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -1.5 K(o=-1.5,f=-3.3!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= -0.023 (180deg=-0.234) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -2.36! C(o=-4.5!,f=-2.4!) USER MOD Single : A 48 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 150 N TRP A 9 11.965 9.697 -3.631 1.00 0.00 N ATOM 151 CA TRP A 9 11.767 8.259 -3.484 1.00 0.00 C ATOM 152 C TRP A 9 10.296 7.889 -3.632 1.00 0.00 C ATOM 153 O TRP A 9 9.489 8.688 -4.108 1.00 0.00 O ATOM 154 CB TRP A 9 12.306 7.776 -2.133 1.00 0.00 C ATOM 155 CG TRP A 9 11.693 8.450 -0.940 1.00 0.00 C ATOM 156 CD1 TRP A 9 10.819 9.499 -0.938 1.00 0.00 C ATOM 157 CD2 TRP A 9 11.918 8.113 0.432 1.00 0.00 C ATOM 158 NE1 TRP A 9 10.490 9.835 0.350 1.00 0.00 N ATOM 159 CE2 TRP A 9 11.149 8.998 1.210 1.00 0.00 C ATOM 160 CE3 TRP A 9 12.693 7.146 1.080 1.00 0.00 C ATOM 161 CZ2 TRP A 9 11.134 8.945 2.601 1.00 0.00 C ATOM 162 CZ3 TRP A 9 12.677 7.094 2.461 1.00 0.00 C ATOM 163 CH2 TRP A 9 11.901 7.989 3.208 1.00 0.00 C ATOM 0 HA TRP A 9 12.323 7.762 -4.279 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.139 6.702 -2.053 1.00 0.00 H new ATOM 0 HB3 TRP A 9 13.384 7.934 -2.109 1.00 0.00 H new ATOM 0 HD1 TRP A 9 10.442 9.992 -1.822 1.00 0.00 H new ATOM 0 HE1 TRP A 9 9.857 10.587 0.623 1.00 0.00 H new ATOM 0 HE3 TRP A 9 13.294 6.452 0.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.538 9.634 3.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 13.272 6.352 2.972 1.00 0.00 H new ATOM 0 HH2 TRP A 9 11.908 7.923 4.286 1.00 0.00 H new ATOM 174 N CYS A 10 9.952 6.670 -3.221 1.00 0.00 N ATOM 175 CA CYS A 10 8.578 6.195 -3.321 1.00 0.00 C ATOM 176 C CYS A 10 8.005 5.801 -1.962 1.00 0.00 C ATOM 177 O CYS A 10 7.009 5.082 -1.884 1.00 0.00 O ATOM 178 CB CYS A 10 8.487 5.017 -4.291 1.00 0.00 C ATOM 179 SG CYS A 10 9.714 3.691 -4.020 1.00 0.00 S ATOM 0 H CYS A 10 10.604 5.998 -2.818 1.00 0.00 H new ATOM 0 HA CYS A 10 7.980 7.022 -3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.488 4.586 -4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 10 8.601 5.394 -5.307 1.00 0.00 H new ATOM 184 N ALA A 11 8.637 6.274 -0.896 1.00 0.00 N ATOM 185 CA ALA A 11 8.185 5.973 0.458 1.00 0.00 C ATOM 186 C ALA A 11 7.061 6.909 0.881 1.00 0.00 C ATOM 187 O ALA A 11 6.312 6.617 1.815 1.00 0.00 O ATOM 188 CB ALA A 11 9.343 6.066 1.437 1.00 0.00 C ATOM 0 H ALA A 11 9.465 6.868 -0.942 1.00 0.00 H new ATOM 0 HA ALA A 11 7.799 4.954 0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.989 5.839 2.442 1.00 0.00 H new ATOM 0 HB2 ALA A 11 10.116 5.352 1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.756 7.075 1.417 1.00 0.00 H new ATOM 194 N VAL A 12 6.949 8.035 0.186 1.00 0.00 N ATOM 195 CA VAL A 12 5.922 9.024 0.486 1.00 0.00 C ATOM 196 C VAL A 12 4.633 8.739 -0.281 1.00 0.00 C ATOM 197 O VAL A 12 3.535 8.919 0.245 1.00 0.00 O ATOM 198 CB VAL A 12 6.410 10.447 0.152 1.00 0.00 C ATOM 199 CG1 VAL A 12 6.880 10.522 -1.293 1.00 0.00 C ATOM 200 CG2 VAL A 12 5.315 11.471 0.418 1.00 0.00 C ATOM 0 H VAL A 12 7.559 8.286 -0.592 1.00 0.00 H new ATOM 0 HA VAL A 12 5.717 8.957 1.554 1.00 0.00 H new ATOM 0 HB VAL A 12 7.254 10.681 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.221 11.534 -1.513 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.701 9.821 -1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.055 10.265 -1.958 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.682 12.468 0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.446 11.244 -0.200 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.031 11.435 1.470 1.00 0.00 H new ATOM 210 N SER A 13 4.774 8.293 -1.526 1.00 0.00 N ATOM 211 CA SER A 13 3.617 7.991 -2.362 1.00 0.00 C ATOM 212 C SER A 13 3.878 6.777 -3.247 1.00 0.00 C ATOM 213 O SER A 13 4.824 6.761 -4.036 1.00 0.00 O ATOM 214 CB SER A 13 3.262 9.200 -3.229 1.00 0.00 C ATOM 215 OG SER A 13 2.128 8.933 -4.035 1.00 0.00 O ATOM 0 H SER A 13 5.675 8.133 -1.977 1.00 0.00 H new ATOM 0 HA SER A 13 2.779 7.761 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.065 10.063 -2.593 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.110 9.459 -3.863 1.00 0.00 H new ATOM 0 HG SER A 13 1.920 9.721 -4.579 1.00 0.00 H new ATOM 221 N GLN A 14 3.031 5.761 -3.109 1.00 0.00 N ATOM 222 CA GLN A 14 3.161 4.541 -3.898 1.00 0.00 C ATOM 223 C GLN A 14 1.783 3.976 -4.248 1.00 0.00 C ATOM 224 O GLN A 14 0.900 3.913 -3.392 1.00 0.00 O ATOM 225 CB GLN A 14 3.981 3.498 -3.136 1.00 0.00 C ATOM 226 CG GLN A 14 3.359 3.077 -1.815 1.00 0.00 C ATOM 227 CD GLN A 14 4.229 2.103 -1.045 1.00 0.00 C ATOM 228 OE1 GLN A 14 5.456 2.143 -1.136 1.00 0.00 O ATOM 229 NE2 GLN A 14 3.596 1.220 -0.282 1.00 0.00 N ATOM 0 H GLN A 14 2.246 5.759 -2.457 1.00 0.00 H new ATOM 0 HA GLN A 14 3.680 4.786 -4.825 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.106 2.617 -3.765 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.977 3.899 -2.947 1.00 0.00 H new ATOM 0 HG2 GLN A 14 3.181 3.961 -1.203 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.388 2.620 -2.004 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.577 1.223 -0.236 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.129 0.539 0.259 1.00 0.00 H new ATOM 238 N PRO A 15 1.575 3.562 -5.514 1.00 0.00 N ATOM 239 CA PRO A 15 0.298 3.012 -5.959 1.00 0.00 C ATOM 240 C PRO A 15 0.175 1.515 -5.686 1.00 0.00 C ATOM 241 O PRO A 15 -0.203 0.743 -6.568 1.00 0.00 O ATOM 242 CB PRO A 15 0.329 3.285 -7.460 1.00 0.00 C ATOM 243 CG PRO A 15 1.770 3.178 -7.829 1.00 0.00 C ATOM 244 CD PRO A 15 2.562 3.601 -6.613 1.00 0.00 C ATOM 0 HA PRO A 15 -0.551 3.455 -5.438 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.276 2.562 -8.008 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.068 4.273 -7.692 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.021 2.157 -8.118 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.000 3.817 -8.682 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.396 2.925 -6.425 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.982 4.599 -6.737 1.00 0.00 H new ATOM 252 N GLU A 16 0.497 1.114 -4.458 1.00 0.00 N ATOM 253 CA GLU A 16 0.422 -0.290 -4.063 1.00 0.00 C ATOM 254 C GLU A 16 1.291 -1.161 -4.965 1.00 0.00 C ATOM 255 O GLU A 16 1.092 -2.373 -5.054 1.00 0.00 O ATOM 256 CB GLU A 16 -1.028 -0.779 -4.106 1.00 0.00 C ATOM 257 CG GLU A 16 -1.977 0.051 -3.258 1.00 0.00 C ATOM 258 CD GLU A 16 -3.414 -0.420 -3.361 1.00 0.00 C ATOM 259 OE1 GLU A 16 -3.793 -1.341 -2.607 1.00 0.00 O ATOM 260 OE2 GLU A 16 -4.161 0.133 -4.197 1.00 0.00 O ATOM 0 H GLU A 16 0.813 1.742 -3.719 1.00 0.00 H new ATOM 0 HA GLU A 16 0.796 -0.371 -3.042 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.375 -0.769 -5.139 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.063 -1.815 -3.767 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.659 0.009 -2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.917 1.094 -3.568 1.00 0.00 H new ATOM 267 N ALA A 17 2.256 -0.536 -5.630 1.00 0.00 N ATOM 268 CA ALA A 17 3.157 -1.249 -6.527 1.00 0.00 C ATOM 269 C ALA A 17 4.564 -1.326 -5.943 1.00 0.00 C ATOM 270 O ALA A 17 5.549 -1.404 -6.677 1.00 0.00 O ATOM 271 CB ALA A 17 3.184 -0.575 -7.890 1.00 0.00 C ATOM 0 H ALA A 17 2.435 0.466 -5.564 1.00 0.00 H new ATOM 0 HA ALA A 17 2.785 -2.267 -6.645 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.861 -1.117 -8.551 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.181 -0.577 -8.317 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.530 0.453 -7.781 1.00 0.00 H new ATOM 277 N THR A 18 4.648 -1.303 -4.616 1.00 0.00 N ATOM 278 CA THR A 18 5.933 -1.369 -3.931 1.00 0.00 C ATOM 279 C THR A 18 5.949 -2.497 -2.904 1.00 0.00 C ATOM 280 O THR A 18 6.975 -3.144 -2.696 1.00 0.00 O ATOM 281 CB THR A 18 6.262 -0.039 -3.226 1.00 0.00 C ATOM 282 OG1 THR A 18 6.204 1.040 -4.165 1.00 0.00 O ATOM 283 CG2 THR A 18 7.644 -0.087 -2.590 1.00 0.00 C ATOM 0 H THR A 18 3.841 -1.239 -3.995 1.00 0.00 H new ATOM 0 HA THR A 18 6.689 -1.563 -4.691 1.00 0.00 H new ATOM 0 HB THR A 18 5.523 0.120 -2.440 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.413 1.882 -3.709 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.852 0.864 -2.099 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.678 -0.890 -1.854 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.393 -0.269 -3.361 1.00 0.00 H new ATOM 291 N LYS A 19 4.806 -2.728 -2.264 1.00 0.00 N ATOM 292 CA LYS A 19 4.697 -3.779 -1.261 1.00 0.00 C ATOM 293 C LYS A 19 4.814 -5.156 -1.898 1.00 0.00 C ATOM 294 O LYS A 19 5.513 -6.024 -1.378 1.00 0.00 O ATOM 295 CB LYS A 19 3.368 -3.686 -0.516 1.00 0.00 C ATOM 296 CG LYS A 19 3.158 -4.822 0.474 1.00 0.00 C ATOM 297 CD LYS A 19 1.684 -5.077 0.726 1.00 0.00 C ATOM 298 CE LYS A 19 1.474 -5.960 1.945 1.00 0.00 C ATOM 299 NZ LYS A 19 0.038 -6.046 2.328 1.00 0.00 N ATOM 0 H LYS A 19 3.946 -2.203 -2.422 1.00 0.00 H new ATOM 0 HA LYS A 19 5.516 -3.639 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.322 -2.736 0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.552 -3.687 -1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.625 -5.730 0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.652 -4.581 1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.168 -4.127 0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.240 -5.551 -0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.855 -6.960 1.739 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.050 -5.566 2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.073 -6.723 3.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.297 -5.109 2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.521 -6.366 1.511 1.00 0.00 H new ATOM 313 N CYS A 20 4.110 -5.350 -3.011 1.00 0.00 N ATOM 314 CA CYS A 20 4.126 -6.625 -3.722 1.00 0.00 C ATOM 315 C CYS A 20 5.550 -7.131 -3.885 1.00 0.00 C ATOM 316 O CYS A 20 6.225 -6.801 -4.861 1.00 0.00 O ATOM 317 CB CYS A 20 3.472 -6.480 -5.097 1.00 0.00 C ATOM 318 SG CYS A 20 2.630 -7.985 -5.687 1.00 0.00 S ATOM 0 H CYS A 20 3.520 -4.638 -3.441 1.00 0.00 H new ATOM 0 HA CYS A 20 3.560 -7.346 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.750 -5.664 -5.059 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.235 -6.196 -5.822 1.00 0.00 H new ATOM 323 N PHE A 21 6.020 -7.906 -2.912 1.00 0.00 N ATOM 324 CA PHE A 21 7.365 -8.445 -2.978 1.00 0.00 C ATOM 325 C PHE A 21 7.457 -9.823 -2.308 1.00 0.00 C ATOM 326 O PHE A 21 7.647 -10.827 -2.989 1.00 0.00 O ATOM 327 CB PHE A 21 8.360 -7.413 -2.423 1.00 0.00 C ATOM 328 CG PHE A 21 8.850 -7.629 -1.016 1.00 0.00 C ATOM 329 CD1 PHE A 21 9.987 -8.382 -0.768 1.00 0.00 C ATOM 330 CD2 PHE A 21 8.178 -7.063 0.056 1.00 0.00 C ATOM 331 CE1 PHE A 21 10.443 -8.566 0.525 1.00 0.00 C ATOM 332 CE2 PHE A 21 8.627 -7.247 1.349 1.00 0.00 C ATOM 333 CZ PHE A 21 9.761 -7.999 1.584 1.00 0.00 C ATOM 0 H PHE A 21 5.493 -8.170 -2.080 1.00 0.00 H new ATOM 0 HA PHE A 21 7.637 -8.624 -4.018 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.226 -7.387 -3.084 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.892 -6.430 -2.472 1.00 0.00 H new ATOM 0 HD1 PHE A 21 10.522 -8.830 -1.592 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.292 -6.471 -0.122 1.00 0.00 H new ATOM 0 HE1 PHE A 21 11.332 -9.153 0.706 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.092 -6.803 2.175 1.00 0.00 H new ATOM 0 HZ PHE A 21 10.114 -8.144 2.594 1.00 0.00 H new ATOM 343 N GLN A 22 7.322 -9.878 -0.987 1.00 0.00 N ATOM 344 CA GLN A 22 7.362 -11.146 -0.266 1.00 0.00 C ATOM 345 C GLN A 22 6.439 -11.084 0.927 1.00 0.00 C ATOM 346 O GLN A 22 6.696 -10.374 1.900 1.00 0.00 O ATOM 347 CB GLN A 22 8.765 -11.513 0.201 1.00 0.00 C ATOM 348 CG GLN A 22 8.872 -12.952 0.704 1.00 0.00 C ATOM 349 CD GLN A 22 9.744 -13.069 1.939 1.00 0.00 C ATOM 350 OE1 GLN A 22 9.261 -12.963 3.066 1.00 0.00 O ATOM 351 NE2 GLN A 22 11.037 -13.288 1.732 1.00 0.00 N ATOM 0 H GLN A 22 7.184 -9.060 -0.394 1.00 0.00 H new ATOM 0 HA GLN A 22 7.036 -11.919 -0.962 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.465 -11.369 -0.622 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.066 -10.833 0.998 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.875 -13.330 0.929 1.00 0.00 H new ATOM 0 HG3 GLN A 22 9.280 -13.581 -0.087 1.00 0.00 H new ATOM 0 HE21 GLN A 22 11.395 -13.369 0.780 1.00 0.00 H new ATOM 0 HE22 GLN A 22 11.673 -13.375 2.525 1.00 0.00 H new ATOM 360 N TRP A 23 5.369 -11.834 0.840 1.00 0.00 N ATOM 361 CA TRP A 23 4.378 -11.876 1.886 1.00 0.00 C ATOM 362 C TRP A 23 4.329 -13.264 2.509 1.00 0.00 C ATOM 363 O TRP A 23 5.018 -13.548 3.488 1.00 0.00 O ATOM 364 CB TRP A 23 3.030 -11.513 1.277 1.00 0.00 C ATOM 365 CG TRP A 23 3.161 -10.756 -0.008 1.00 0.00 C ATOM 366 CD1 TRP A 23 3.072 -9.413 -0.203 1.00 0.00 C ATOM 367 CD2 TRP A 23 3.418 -11.322 -1.282 1.00 0.00 C ATOM 368 NE1 TRP A 23 3.237 -9.115 -1.529 1.00 0.00 N ATOM 369 CE2 TRP A 23 3.444 -10.276 -2.210 1.00 0.00 C ATOM 370 CE3 TRP A 23 3.621 -12.617 -1.727 1.00 0.00 C ATOM 371 CZ2 TRP A 23 3.657 -10.493 -3.556 1.00 0.00 C ATOM 372 CZ3 TRP A 23 3.838 -12.822 -3.068 1.00 0.00 C ATOM 373 CH2 TRP A 23 3.850 -11.775 -3.965 1.00 0.00 C ATOM 0 H TRP A 23 5.160 -12.433 0.041 1.00 0.00 H new ATOM 0 HA TRP A 23 4.631 -11.167 2.674 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.459 -12.424 1.100 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.463 -10.915 1.990 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.896 -8.686 0.576 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.210 -8.181 -1.938 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.609 -13.447 -1.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.670 -9.674 -4.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.003 -13.827 -3.428 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.016 -11.977 -5.013 1.00 0.00 H new ATOM 384 N GLN A 24 3.503 -14.119 1.925 1.00 0.00 N ATOM 385 CA GLN A 24 3.347 -15.483 2.390 1.00 0.00 C ATOM 386 C GLN A 24 3.052 -16.395 1.213 1.00 0.00 C ATOM 387 O GLN A 24 2.521 -15.944 0.207 1.00 0.00 O ATOM 388 CB GLN A 24 2.198 -15.563 3.385 1.00 0.00 C ATOM 389 CG GLN A 24 0.863 -15.209 2.760 1.00 0.00 C ATOM 390 CD GLN A 24 0.112 -14.163 3.560 1.00 0.00 C ATOM 391 OE1 GLN A 24 0.312 -12.962 3.379 1.00 0.00 O ATOM 392 NE2 GLN A 24 -0.761 -14.615 4.453 1.00 0.00 N ATOM 0 H GLN A 24 2.925 -13.885 1.118 1.00 0.00 H new ATOM 0 HA GLN A 24 4.270 -15.799 2.876 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.147 -16.571 3.796 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.396 -14.889 4.218 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.025 -14.841 1.747 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.253 -16.108 2.679 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.896 -15.619 4.571 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.296 -13.958 5.021 1.00 0.00 H new ATOM 401 N ARG A 25 3.391 -17.666 1.344 1.00 0.00 N ATOM 402 CA ARG A 25 3.124 -18.643 0.285 1.00 0.00 C ATOM 403 C ARG A 25 1.737 -18.460 -0.321 1.00 0.00 C ATOM 404 O ARG A 25 1.528 -18.743 -1.500 1.00 0.00 O ATOM 405 CB ARG A 25 3.233 -20.069 0.818 1.00 0.00 C ATOM 406 CG ARG A 25 2.121 -20.462 1.788 1.00 0.00 C ATOM 407 CD ARG A 25 2.224 -19.723 3.116 1.00 0.00 C ATOM 408 NE ARG A 25 1.050 -19.944 3.957 1.00 0.00 N ATOM 409 CZ ARG A 25 1.105 -20.457 5.183 1.00 0.00 C ATOM 410 NH1 ARG A 25 2.272 -20.805 5.710 1.00 0.00 N ATOM 411 NH2 ARG A 25 -0.008 -20.618 5.885 1.00 0.00 N ATOM 0 H ARG A 25 3.851 -18.052 2.169 1.00 0.00 H new ATOM 0 HA ARG A 25 3.875 -18.474 -0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.226 -20.761 -0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.194 -20.185 1.319 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.153 -20.252 1.332 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.162 -21.536 1.968 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.117 -20.053 3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.340 -18.655 2.929 1.00 0.00 H new ATOM 0 HE ARG A 25 0.136 -19.690 3.583 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.131 -20.679 5.175 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.310 -21.198 6.650 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.907 -20.348 5.485 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.034 -21.011 6.825 1.00 0.00 H new ATOM 425 N ASN A 26 0.792 -17.995 0.487 1.00 0.00 N ATOM 426 CA ASN A 26 -0.571 -17.794 0.013 1.00 0.00 C ATOM 427 C ASN A 26 -1.234 -16.589 0.676 1.00 0.00 C ATOM 428 O ASN A 26 -1.916 -16.725 1.692 1.00 0.00 O ATOM 429 CB ASN A 26 -1.404 -19.052 0.262 1.00 0.00 C ATOM 430 CG ASN A 26 -2.271 -19.408 -0.928 1.00 0.00 C ATOM 431 OD1 ASN A 26 -3.426 -18.992 -1.017 1.00 0.00 O ATOM 432 ND2 ASN A 26 -1.711 -20.178 -1.854 1.00 0.00 N ATOM 0 H ASN A 26 0.943 -17.752 1.466 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.521 -17.595 -1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.740 -19.886 0.489 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.036 -18.900 1.137 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.242 -20.448 -2.682 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.750 -20.499 -1.737 1.00 0.00 H new ATOM 439 N MET A 27 -1.029 -15.410 0.095 1.00 0.00 N ATOM 440 CA MET A 27 -1.624 -14.186 0.620 1.00 0.00 C ATOM 441 C MET A 27 -2.881 -13.831 -0.163 1.00 0.00 C ATOM 442 O MET A 27 -3.998 -13.937 0.344 1.00 0.00 O ATOM 443 CB MET A 27 -0.638 -13.018 0.545 1.00 0.00 C ATOM 444 CG MET A 27 -1.224 -11.708 1.047 1.00 0.00 C ATOM 445 SD MET A 27 -0.119 -10.306 0.808 1.00 0.00 S ATOM 446 CE MET A 27 -1.095 -8.985 1.522 1.00 0.00 C ATOM 0 H MET A 27 -0.456 -15.277 -0.738 1.00 0.00 H new ATOM 0 HA MET A 27 -1.881 -14.364 1.664 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.248 -13.261 1.131 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.312 -12.891 -0.487 1.00 0.00 H new ATOM 0 HG2 MET A 27 -2.164 -11.515 0.530 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.457 -11.803 2.108 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.184 -8.170 0.804 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.088 -9.360 1.771 1.00 0.00 H new ATOM 0 HE3 MET A 27 -0.608 -8.621 2.426 1.00 0.00 H new ATOM 456 N ARG A 28 -2.681 -13.409 -1.405 1.00 0.00 N ATOM 457 CA ARG A 28 -3.773 -13.035 -2.281 1.00 0.00 C ATOM 458 C ARG A 28 -3.739 -13.900 -3.532 1.00 0.00 C ATOM 459 O ARG A 28 -2.728 -14.536 -3.827 1.00 0.00 O ATOM 460 CB ARG A 28 -3.661 -11.552 -2.657 1.00 0.00 C ATOM 461 CG ARG A 28 -4.853 -11.024 -3.440 1.00 0.00 C ATOM 462 CD ARG A 28 -4.637 -9.589 -3.888 1.00 0.00 C ATOM 463 NE ARG A 28 -4.443 -8.683 -2.759 1.00 0.00 N ATOM 464 CZ ARG A 28 -4.547 -7.360 -2.849 1.00 0.00 C ATOM 465 NH1 ARG A 28 -4.842 -6.793 -4.011 1.00 0.00 N ATOM 466 NH2 ARG A 28 -4.357 -6.604 -1.777 1.00 0.00 N ATOM 0 H ARG A 28 -1.758 -13.318 -1.829 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.720 -13.191 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.547 -10.964 -1.746 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.757 -11.404 -3.247 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.025 -11.656 -4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.749 -11.082 -2.822 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.767 -9.542 -4.544 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.496 -9.259 -4.473 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.215 -9.087 -1.851 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.990 -7.372 -4.838 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.921 -5.778 -4.078 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.131 -7.037 -0.881 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.437 -5.590 -1.848 1.00 0.00 H new ATOM 480 N LYS A 29 -4.848 -13.933 -4.248 1.00 0.00 N ATOM 481 CA LYS A 29 -4.945 -14.720 -5.471 1.00 0.00 C ATOM 482 C LYS A 29 -4.193 -14.048 -6.617 1.00 0.00 C ATOM 483 O LYS A 29 -4.793 -13.610 -7.599 1.00 0.00 O ATOM 484 CB LYS A 29 -6.411 -14.934 -5.857 1.00 0.00 C ATOM 485 CG LYS A 29 -7.107 -16.016 -5.044 1.00 0.00 C ATOM 486 CD LYS A 29 -7.311 -15.592 -3.599 1.00 0.00 C ATOM 487 CE LYS A 29 -8.130 -16.617 -2.832 1.00 0.00 C ATOM 488 NZ LYS A 29 -7.515 -17.973 -2.888 1.00 0.00 N ATOM 0 H LYS A 29 -5.698 -13.424 -4.006 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.485 -15.690 -5.282 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.951 -13.995 -5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.465 -15.195 -6.914 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.072 -16.246 -5.495 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.515 -16.931 -5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.343 -15.462 -3.116 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.814 -14.626 -3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.223 -16.303 -1.792 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.138 -16.658 -3.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.014 -18.608 -2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.587 -18.347 -3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.513 -17.912 -2.615 1.00 0.00 H new ATOM 502 N VAL A 30 -2.872 -13.971 -6.479 1.00 0.00 N ATOM 503 CA VAL A 30 -2.026 -13.367 -7.503 1.00 0.00 C ATOM 504 C VAL A 30 -1.820 -14.358 -8.644 1.00 0.00 C ATOM 505 O VAL A 30 -2.499 -15.385 -8.702 1.00 0.00 O ATOM 506 CB VAL A 30 -0.653 -12.940 -6.925 1.00 0.00 C ATOM 507 CG1 VAL A 30 -0.122 -11.705 -7.640 1.00 0.00 C ATOM 508 CG2 VAL A 30 -0.745 -12.681 -5.425 1.00 0.00 C ATOM 0 H VAL A 30 -2.364 -14.320 -5.666 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.527 -12.473 -7.874 1.00 0.00 H new ATOM 0 HB VAL A 30 0.043 -13.762 -7.089 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.842 -11.426 -7.216 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.002 -11.922 -8.701 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.825 -10.882 -7.515 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.233 -12.383 -5.047 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.465 -11.885 -5.237 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.069 -13.590 -4.918 1.00 0.00 H new ATOM 518 N ARG A 31 -0.899 -14.050 -9.551 1.00 0.00 N ATOM 519 CA ARG A 31 -0.612 -14.931 -10.683 1.00 0.00 C ATOM 520 C ARG A 31 -0.513 -16.382 -10.220 1.00 0.00 C ATOM 521 O ARG A 31 -1.129 -17.276 -10.800 1.00 0.00 O ATOM 522 CB ARG A 31 0.694 -14.515 -11.362 1.00 0.00 C ATOM 523 CG ARG A 31 0.714 -13.065 -11.822 1.00 0.00 C ATOM 524 CD ARG A 31 -0.138 -12.855 -13.065 1.00 0.00 C ATOM 525 NE ARG A 31 -1.563 -13.024 -12.794 1.00 0.00 N ATOM 526 CZ ARG A 31 -2.455 -13.375 -13.717 1.00 0.00 C ATOM 527 NH1 ARG A 31 -2.068 -13.601 -14.965 1.00 0.00 N ATOM 528 NH2 ARG A 31 -3.733 -13.503 -13.389 1.00 0.00 N ATOM 0 H ARG A 31 -0.338 -13.199 -9.527 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.429 -14.845 -11.399 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.520 -14.678 -10.670 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.867 -15.161 -12.222 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.350 -12.424 -11.019 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.741 -12.764 -12.030 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.039 -11.854 -13.459 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.169 -13.561 -13.837 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.894 -12.864 -11.842 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.085 -13.506 -15.219 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.754 -13.870 -15.671 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.033 -13.332 -12.429 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.417 -13.772 -14.097 1.00 0.00 H new ATOM 542 N GLY A 32 0.272 -16.600 -9.171 1.00 0.00 N ATOM 543 CA GLY A 32 0.442 -17.934 -8.624 1.00 0.00 C ATOM 544 C GLY A 32 0.607 -17.905 -7.116 1.00 0.00 C ATOM 545 O GLY A 32 0.133 -16.975 -6.463 1.00 0.00 O ATOM 0 H GLY A 32 0.797 -15.872 -8.687 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.421 -18.547 -8.884 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.315 -18.405 -9.077 1.00 0.00 H new ATOM 549 N PRO A 33 1.277 -18.911 -6.525 1.00 0.00 N ATOM 550 CA PRO A 33 1.501 -18.963 -5.078 1.00 0.00 C ATOM 551 C PRO A 33 2.381 -17.805 -4.618 1.00 0.00 C ATOM 552 O PRO A 33 3.573 -17.772 -4.922 1.00 0.00 O ATOM 553 CB PRO A 33 2.220 -20.302 -4.862 1.00 0.00 C ATOM 554 CG PRO A 33 1.981 -21.080 -6.111 1.00 0.00 C ATOM 555 CD PRO A 33 1.877 -20.063 -7.208 1.00 0.00 C ATOM 0 HA PRO A 33 0.573 -18.882 -4.511 1.00 0.00 H new ATOM 0 HB2 PRO A 33 3.286 -20.153 -4.689 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.825 -20.825 -3.991 1.00 0.00 H new ATOM 0 HG2 PRO A 33 2.797 -21.778 -6.300 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.068 -21.670 -6.036 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.853 -19.821 -7.629 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.254 -20.416 -8.030 1.00 0.00 H new ATOM 563 N PRO A 34 1.810 -16.833 -3.881 1.00 0.00 N ATOM 564 CA PRO A 34 2.552 -15.669 -3.403 1.00 0.00 C ATOM 565 C PRO A 34 3.856 -16.032 -2.696 1.00 0.00 C ATOM 566 O PRO A 34 3.868 -16.710 -1.676 1.00 0.00 O ATOM 567 CB PRO A 34 1.571 -14.973 -2.463 1.00 0.00 C ATOM 568 CG PRO A 34 0.246 -15.363 -2.987 1.00 0.00 C ATOM 569 CD PRO A 34 0.407 -16.792 -3.439 1.00 0.00 C ATOM 0 HA PRO A 34 2.877 -15.034 -4.227 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.705 -15.299 -1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.704 -13.891 -2.475 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.523 -15.277 -2.219 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.056 -14.720 -3.814 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.216 -17.497 -2.630 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.280 -17.041 -4.248 1.00 0.00 H new ATOM 577 N VAL A 35 4.951 -15.574 -3.285 1.00 0.00 N ATOM 578 CA VAL A 35 6.291 -15.812 -2.765 1.00 0.00 C ATOM 579 C VAL A 35 7.197 -14.630 -3.109 1.00 0.00 C ATOM 580 O VAL A 35 7.863 -14.066 -2.241 1.00 0.00 O ATOM 581 CB VAL A 35 6.896 -17.121 -3.320 1.00 0.00 C ATOM 582 CG1 VAL A 35 6.810 -17.164 -4.840 1.00 0.00 C ATOM 583 CG2 VAL A 35 8.337 -17.286 -2.858 1.00 0.00 C ATOM 0 H VAL A 35 4.935 -15.023 -4.143 1.00 0.00 H new ATOM 0 HA VAL A 35 6.217 -15.915 -1.682 1.00 0.00 H new ATOM 0 HB VAL A 35 6.312 -17.953 -2.927 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.243 -18.096 -5.203 1.00 0.00 H new ATOM 0 HG12 VAL A 35 5.766 -17.105 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.359 -16.321 -5.259 1.00 0.00 H new ATOM 0 HG21 VAL A 35 8.744 -18.214 -3.260 1.00 0.00 H new ATOM 0 HG22 VAL A 35 8.932 -16.445 -3.214 1.00 0.00 H new ATOM 0 HG23 VAL A 35 8.369 -17.318 -1.769 1.00 0.00 H new ATOM 593 N SER A 36 7.209 -14.270 -4.394 1.00 0.00 N ATOM 594 CA SER A 36 8.014 -13.157 -4.888 1.00 0.00 C ATOM 595 C SER A 36 7.298 -12.444 -6.035 1.00 0.00 C ATOM 596 O SER A 36 7.228 -12.965 -7.148 1.00 0.00 O ATOM 597 CB SER A 36 9.379 -13.657 -5.364 1.00 0.00 C ATOM 598 OG SER A 36 10.103 -14.253 -4.301 1.00 0.00 O ATOM 0 H SER A 36 6.663 -14.740 -5.116 1.00 0.00 H new ATOM 0 HA SER A 36 8.158 -12.452 -4.069 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.245 -14.381 -6.168 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.951 -12.826 -5.776 1.00 0.00 H new ATOM 0 HG SER A 36 10.971 -14.566 -4.631 1.00 0.00 H new ATOM 604 N CYS A 37 6.766 -11.253 -5.761 1.00 0.00 N ATOM 605 CA CYS A 37 6.060 -10.485 -6.784 1.00 0.00 C ATOM 606 C CYS A 37 7.033 -9.997 -7.850 1.00 0.00 C ATOM 607 O CYS A 37 7.032 -10.487 -8.978 1.00 0.00 O ATOM 608 CB CYS A 37 5.339 -9.284 -6.165 1.00 0.00 C ATOM 609 SG CYS A 37 3.879 -8.730 -7.105 1.00 0.00 S ATOM 0 H CYS A 37 6.810 -10.803 -4.847 1.00 0.00 H new ATOM 0 HA CYS A 37 5.321 -11.142 -7.243 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.030 -9.542 -5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.041 -8.455 -6.083 1.00 0.00 H new ATOM 614 N ILE A 38 7.861 -9.025 -7.479 1.00 0.00 N ATOM 615 CA ILE A 38 8.845 -8.467 -8.395 1.00 0.00 C ATOM 616 C ILE A 38 10.262 -8.725 -7.897 1.00 0.00 C ATOM 617 O ILE A 38 10.626 -8.320 -6.792 1.00 0.00 O ATOM 618 CB ILE A 38 8.642 -6.950 -8.571 1.00 0.00 C ATOM 619 CG1 ILE A 38 7.182 -6.651 -8.916 1.00 0.00 C ATOM 620 CG2 ILE A 38 9.573 -6.417 -9.650 1.00 0.00 C ATOM 621 CD1 ILE A 38 6.842 -5.175 -8.896 1.00 0.00 C ATOM 0 H ILE A 38 7.868 -8.608 -6.548 1.00 0.00 H new ATOM 0 HA ILE A 38 8.706 -8.961 -9.357 1.00 0.00 H new ATOM 0 HB ILE A 38 8.883 -6.449 -7.634 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.962 -7.052 -9.905 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.537 -7.173 -8.210 1.00 0.00 H new ATOM 0 HG21 ILE A 38 9.420 -5.344 -9.765 1.00 0.00 H new ATOM 0 HG22 ILE A 38 10.608 -6.608 -9.365 1.00 0.00 H new ATOM 0 HG23 ILE A 38 9.359 -6.917 -10.595 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.791 -5.040 -9.150 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.029 -4.772 -7.901 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.461 -4.649 -9.623 1.00 0.00 H new ATOM 633 N LYS A 39 11.059 -9.402 -8.717 1.00 0.00 N ATOM 634 CA LYS A 39 12.437 -9.714 -8.359 1.00 0.00 C ATOM 635 C LYS A 39 13.393 -8.653 -8.894 1.00 0.00 C ATOM 636 O LYS A 39 14.302 -8.954 -9.668 1.00 0.00 O ATOM 637 CB LYS A 39 12.825 -11.092 -8.900 1.00 0.00 C ATOM 638 CG LYS A 39 11.962 -12.222 -8.362 1.00 0.00 C ATOM 639 CD LYS A 39 12.379 -13.570 -8.933 1.00 0.00 C ATOM 640 CE LYS A 39 13.749 -13.995 -8.428 1.00 0.00 C ATOM 641 NZ LYS A 39 14.158 -15.318 -8.976 1.00 0.00 N ATOM 0 H LYS A 39 10.774 -9.745 -9.634 1.00 0.00 H new ATOM 0 HA LYS A 39 12.511 -9.725 -7.272 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.755 -11.079 -9.988 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.867 -11.291 -8.650 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.034 -12.249 -7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.917 -12.030 -8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.641 -14.324 -8.661 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.393 -13.516 -10.022 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.488 -13.243 -8.706 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.736 -14.042 -7.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.097 -15.571 -8.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.467 -16.041 -8.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.196 -15.267 -10.014 1.00 0.00 H new ATOM 655 N ARG A 40 13.180 -7.409 -8.480 1.00 0.00 N ATOM 656 CA ARG A 40 14.023 -6.302 -8.917 1.00 0.00 C ATOM 657 C ARG A 40 15.053 -5.949 -7.849 1.00 0.00 C ATOM 658 O ARG A 40 16.232 -5.756 -8.149 1.00 0.00 O ATOM 659 CB ARG A 40 13.167 -5.077 -9.247 1.00 0.00 C ATOM 660 CG ARG A 40 12.318 -4.587 -8.085 1.00 0.00 C ATOM 661 CD ARG A 40 11.512 -3.356 -8.468 1.00 0.00 C ATOM 662 NE ARG A 40 12.367 -2.271 -8.941 1.00 0.00 N ATOM 663 CZ ARG A 40 11.912 -1.074 -9.301 1.00 0.00 C ATOM 664 NH1 ARG A 40 10.613 -0.812 -9.248 1.00 0.00 N ATOM 665 NH2 ARG A 40 12.756 -0.139 -9.717 1.00 0.00 N ATOM 0 H ARG A 40 12.430 -7.142 -7.842 1.00 0.00 H new ATOM 0 HA ARG A 40 14.553 -6.615 -9.817 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.820 -4.267 -9.574 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.513 -5.318 -10.085 1.00 0.00 H new ATOM 0 HG2 ARG A 40 11.643 -5.381 -7.765 1.00 0.00 H new ATOM 0 HG3 ARG A 40 12.960 -4.354 -7.236 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.795 -3.619 -9.246 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.937 -3.016 -7.607 1.00 0.00 H new ATOM 0 HE ARG A 40 13.371 -2.441 -8.999 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.961 -1.529 -8.931 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.266 0.107 -9.525 1.00 0.00 H new ATOM 0 HH21 ARG A 40 13.756 -0.337 -9.761 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.405 0.778 -9.993 1.00 0.00 H new ATOM 679 N ASP A 41 14.598 -5.867 -6.604 1.00 0.00 N ATOM 680 CA ASP A 41 15.473 -5.534 -5.487 1.00 0.00 C ATOM 681 C ASP A 41 15.048 -6.278 -4.224 1.00 0.00 C ATOM 682 O ASP A 41 13.913 -6.145 -3.766 1.00 0.00 O ATOM 683 CB ASP A 41 15.457 -4.026 -5.237 1.00 0.00 C ATOM 684 CG ASP A 41 16.243 -3.259 -6.283 1.00 0.00 C ATOM 685 OD1 ASP A 41 17.463 -3.074 -6.090 1.00 0.00 O ATOM 686 OD2 ASP A 41 15.638 -2.842 -7.293 1.00 0.00 O ATOM 0 H ASP A 41 13.625 -6.027 -6.343 1.00 0.00 H new ATOM 0 HA ASP A 41 16.487 -5.842 -5.743 1.00 0.00 H new ATOM 0 HB2 ASP A 41 14.426 -3.672 -5.229 1.00 0.00 H new ATOM 0 HB3 ASP A 41 15.872 -3.819 -4.251 1.00 0.00 H new ATOM 691 N SER A 42 15.968 -7.059 -3.667 1.00 0.00 N ATOM 692 CA SER A 42 15.690 -7.826 -2.457 1.00 0.00 C ATOM 693 C SER A 42 15.896 -6.982 -1.194 1.00 0.00 C ATOM 694 O SER A 42 15.038 -6.976 -0.311 1.00 0.00 O ATOM 695 CB SER A 42 16.568 -9.079 -2.402 1.00 0.00 C ATOM 696 OG SER A 42 16.328 -9.921 -3.516 1.00 0.00 O ATOM 0 H SER A 42 16.912 -7.178 -4.034 1.00 0.00 H new ATOM 0 HA SER A 42 14.643 -8.126 -2.493 1.00 0.00 H new ATOM 0 HB2 SER A 42 17.619 -8.790 -2.381 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.369 -9.625 -1.480 1.00 0.00 H new ATOM 0 HG SER A 42 16.902 -10.713 -3.457 1.00 0.00 H new ATOM 702 N PRO A 43 17.032 -6.257 -1.079 1.00 0.00 N ATOM 703 CA PRO A 43 17.314 -5.425 0.098 1.00 0.00 C ATOM 704 C PRO A 43 16.260 -4.345 0.315 1.00 0.00 C ATOM 705 O PRO A 43 15.580 -4.326 1.340 1.00 0.00 O ATOM 706 CB PRO A 43 18.672 -4.786 -0.219 1.00 0.00 C ATOM 707 CG PRO A 43 19.276 -5.662 -1.261 1.00 0.00 C ATOM 708 CD PRO A 43 18.126 -6.187 -2.067 1.00 0.00 C ATOM 0 HA PRO A 43 17.312 -6.016 1.014 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.553 -3.765 -0.582 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.302 -4.737 0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.970 -5.103 -1.888 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.841 -6.477 -0.808 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.879 -5.524 -2.896 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.346 -7.165 -2.495 1.00 0.00 H new ATOM 716 N ILE A 44 16.128 -3.449 -0.658 1.00 0.00 N ATOM 717 CA ILE A 44 15.160 -2.362 -0.570 1.00 0.00 C ATOM 718 C ILE A 44 13.977 -2.599 -1.506 1.00 0.00 C ATOM 719 O ILE A 44 14.139 -3.128 -2.606 1.00 0.00 O ATOM 720 CB ILE A 44 15.813 -1.004 -0.907 1.00 0.00 C ATOM 721 CG1 ILE A 44 14.814 0.139 -0.705 1.00 0.00 C ATOM 722 CG2 ILE A 44 16.342 -1.006 -2.333 1.00 0.00 C ATOM 723 CD1 ILE A 44 14.442 0.372 0.743 1.00 0.00 C ATOM 0 H ILE A 44 16.679 -3.454 -1.516 1.00 0.00 H new ATOM 0 HA ILE A 44 14.800 -2.338 0.459 1.00 0.00 H new ATOM 0 HB ILE A 44 16.652 -0.849 -0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 44 15.237 1.056 -1.114 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.909 -0.076 -1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 44 16.799 -0.041 -2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 44 17.087 -1.794 -2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 44 15.520 -1.185 -3.026 1.00 0.00 H new ATOM 0 HD11 ILE A 44 13.731 1.196 0.808 1.00 0.00 H new ATOM 0 HD12 ILE A 44 13.989 -0.531 1.152 1.00 0.00 H new ATOM 0 HD13 ILE A 44 15.337 0.619 1.313 1.00 0.00 H new ATOM 735 N GLN A 45 12.788 -2.206 -1.056 1.00 0.00 N ATOM 736 CA GLN A 45 11.574 -2.371 -1.848 1.00 0.00 C ATOM 737 C GLN A 45 11.231 -1.080 -2.583 1.00 0.00 C ATOM 738 O GLN A 45 10.642 -1.105 -3.665 1.00 0.00 O ATOM 739 CB GLN A 45 10.402 -2.791 -0.955 1.00 0.00 C ATOM 740 CG GLN A 45 9.977 -1.728 0.049 1.00 0.00 C ATOM 741 CD GLN A 45 10.985 -1.532 1.167 1.00 0.00 C ATOM 742 OE1 GLN A 45 11.682 -2.603 1.535 1.00 0.00 O flip ATOM 743 NE2 GLN A 45 11.132 -0.431 1.698 1.00 0.00 N flip ATOM 0 H GLN A 45 12.640 -1.771 -0.146 1.00 0.00 H new ATOM 0 HA GLN A 45 11.754 -3.155 -2.584 1.00 0.00 H new ATOM 0 HB2 GLN A 45 9.549 -3.042 -1.586 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.676 -3.697 -0.415 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.832 -0.782 -0.472 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.015 -2.006 0.479 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.576 0.365 1.385 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.810 -0.315 2.451 1.00 0.00 H new ATOM 752 N CYS A 46 11.604 0.047 -1.985 1.00 0.00 N ATOM 753 CA CYS A 46 11.342 1.354 -2.573 1.00 0.00 C ATOM 754 C CYS A 46 12.630 1.950 -3.148 1.00 0.00 C ATOM 755 O CYS A 46 13.211 1.395 -4.081 1.00 0.00 O ATOM 756 CB CYS A 46 10.727 2.283 -1.521 1.00 0.00 C ATOM 757 SG CYS A 46 10.358 3.965 -2.114 1.00 0.00 S ATOM 0 H CYS A 46 12.091 0.080 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 46 10.632 1.241 -3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.806 1.832 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.409 2.353 -0.674 1.00 0.00 H new ATOM 762 N ILE A 47 13.074 3.075 -2.592 1.00 0.00 N ATOM 763 CA ILE A 47 14.294 3.725 -3.052 1.00 0.00 C ATOM 764 C ILE A 47 15.348 3.750 -1.947 1.00 0.00 C ATOM 765 O ILE A 47 15.014 3.820 -0.764 1.00 0.00 O ATOM 766 CB ILE A 47 14.008 5.166 -3.526 1.00 0.00 C ATOM 767 CG1 ILE A 47 12.990 5.160 -4.671 1.00 0.00 C ATOM 768 CG2 ILE A 47 15.294 5.863 -3.953 1.00 0.00 C ATOM 769 CD1 ILE A 47 13.458 4.416 -5.905 1.00 0.00 C ATOM 0 H ILE A 47 12.606 3.554 -1.823 1.00 0.00 H new ATOM 0 HA ILE A 47 14.676 3.146 -3.893 1.00 0.00 H new ATOM 0 HB ILE A 47 13.585 5.723 -2.690 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.063 4.710 -4.317 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.760 6.190 -4.945 1.00 0.00 H new ATOM 0 HG21 ILE A 47 15.066 6.877 -4.283 1.00 0.00 H new ATOM 0 HG22 ILE A 47 15.984 5.902 -3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 47 15.753 5.310 -4.772 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.683 4.457 -6.670 1.00 0.00 H new ATOM 0 HD12 ILE A 47 14.368 4.879 -6.286 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.660 3.376 -5.648 1.00 0.00 H new ATOM 781 N GLN A 48 16.618 3.684 -2.341 1.00 0.00 N ATOM 782 CA GLN A 48 17.725 3.694 -1.389 1.00 0.00 C ATOM 783 C GLN A 48 17.551 4.799 -0.350 1.00 0.00 C ATOM 784 O GLN A 48 17.243 4.529 0.811 1.00 0.00 O ATOM 785 CB GLN A 48 19.054 3.873 -2.127 1.00 0.00 C ATOM 786 CG GLN A 48 20.261 3.960 -1.206 1.00 0.00 C ATOM 787 CD GLN A 48 20.415 2.735 -0.325 1.00 0.00 C ATOM 788 OE1 GLN A 48 21.066 1.762 -0.705 1.00 0.00 O ATOM 789 NE2 GLN A 48 19.815 2.778 0.858 1.00 0.00 N ATOM 0 H GLN A 48 16.906 3.623 -3.318 1.00 0.00 H new ATOM 0 HA GLN A 48 17.729 2.737 -0.868 1.00 0.00 H new ATOM 0 HB2 GLN A 48 19.193 3.038 -2.814 1.00 0.00 H new ATOM 0 HB3 GLN A 48 19.004 4.779 -2.732 1.00 0.00 H new ATOM 0 HG2 GLN A 48 21.162 4.087 -1.806 1.00 0.00 H new ATOM 0 HG3 GLN A 48 20.170 4.846 -0.577 1.00 0.00 H new ATOM 0 HE21 GLN A 48 19.286 3.606 1.132 1.00 0.00 H new ATOM 0 HE22 GLN A 48 19.883 1.983 1.494 1.00 0.00 H new ATOM 798 N ALA A 49 17.750 6.044 -0.775 1.00 0.00 N ATOM 799 CA ALA A 49 17.614 7.187 0.120 1.00 0.00 C ATOM 800 C ALA A 49 16.659 8.228 -0.455 1.00 0.00 C ATOM 801 O ALA A 49 17.120 9.085 -1.238 1.00 0.00 O ATOM 802 CB ALA A 49 18.978 7.809 0.392 1.00 0.00 C ATOM 803 OXT ALA A 49 15.458 8.177 -0.118 1.00 0.00 O ATOM 0 H ALA A 49 18.006 6.286 -1.732 1.00 0.00 H new ATOM 0 HA ALA A 49 17.194 6.832 1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 49 18.862 8.661 1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 49 19.629 7.069 0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 49 19.420 8.143 -0.547 1.00 0.00 H new