USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=10 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 Single : A 13 SER OG : rot -43:sc= 0.841 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.407 F(o=-0.98,f=-0.41) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 156:sc= -0.152 (180deg=-0.698) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 24 GLN : amide:sc= -4.23! C(o=-4.2!,f=-7.8!) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.15 F(o=-7.5!,f=-3.2) USER MOD Single : A 27 MET CE :methyl -169:sc= 0 (180deg=-0.0992) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -158:sc= -1.74! (180deg=-3.07!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -1.51! C(o=-4.3!,f=-1.5!) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 150 N TRP A 9 -10.712 3.563 -8.568 1.00 0.00 N ATOM 151 CA TRP A 9 -9.621 2.653 -8.900 1.00 0.00 C ATOM 152 C TRP A 9 -9.049 2.001 -7.643 1.00 0.00 C ATOM 153 O TRP A 9 -9.687 2.004 -6.589 1.00 0.00 O ATOM 154 CB TRP A 9 -8.521 3.393 -9.674 1.00 0.00 C ATOM 155 CG TRP A 9 -7.970 4.599 -8.969 1.00 0.00 C ATOM 156 CD1 TRP A 9 -8.390 5.133 -7.783 1.00 0.00 C ATOM 157 CD2 TRP A 9 -6.888 5.425 -9.415 1.00 0.00 C ATOM 158 NE1 TRP A 9 -7.646 6.241 -7.474 1.00 0.00 N ATOM 159 CE2 TRP A 9 -6.714 6.439 -8.456 1.00 0.00 C ATOM 160 CE3 TRP A 9 -6.051 5.405 -10.535 1.00 0.00 C ATOM 161 CZ2 TRP A 9 -5.736 7.423 -8.581 1.00 0.00 C ATOM 162 CZ3 TRP A 9 -5.081 6.382 -10.658 1.00 0.00 C ATOM 163 CH2 TRP A 9 -4.929 7.377 -9.685 1.00 0.00 C ATOM 0 HA TRP A 9 -10.021 1.863 -9.536 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -7.704 2.699 -9.873 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -8.919 3.703 -10.640 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -9.192 4.739 -7.177 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -7.767 6.824 -6.646 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -6.160 4.640 -11.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.619 8.194 -7.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.429 6.378 -11.519 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.159 8.124 -9.808 1.00 0.00 H new ATOM 174 N CYS A 10 -7.847 1.443 -7.758 1.00 0.00 N ATOM 175 CA CYS A 10 -7.201 0.782 -6.628 1.00 0.00 C ATOM 176 C CYS A 10 -5.945 1.525 -6.185 1.00 0.00 C ATOM 177 O CYS A 10 -5.315 1.159 -5.194 1.00 0.00 O ATOM 178 CB CYS A 10 -6.854 -0.660 -6.984 1.00 0.00 C ATOM 179 SG CYS A 10 -5.341 -0.853 -7.980 1.00 0.00 S ATOM 0 H CYS A 10 -7.302 1.435 -8.620 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.906 0.788 -5.797 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.742 -1.231 -6.062 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.690 -1.097 -7.530 1.00 0.00 H new ATOM 184 N ALA A 11 -5.587 2.564 -6.926 1.00 0.00 N ATOM 185 CA ALA A 11 -4.407 3.361 -6.604 1.00 0.00 C ATOM 186 C ALA A 11 -4.648 4.228 -5.372 1.00 0.00 C ATOM 187 O ALA A 11 -3.776 4.995 -4.960 1.00 0.00 O ATOM 188 CB ALA A 11 -4.009 4.224 -7.792 1.00 0.00 C ATOM 0 H ALA A 11 -6.095 2.876 -7.754 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.589 2.677 -6.379 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.128 4.812 -7.536 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.783 3.586 -8.646 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.830 4.894 -8.047 1.00 0.00 H new ATOM 194 N VAL A 12 -5.835 4.099 -4.786 1.00 0.00 N ATOM 195 CA VAL A 12 -6.193 4.867 -3.598 1.00 0.00 C ATOM 196 C VAL A 12 -5.828 4.109 -2.324 1.00 0.00 C ATOM 197 O VAL A 12 -5.467 4.713 -1.314 1.00 0.00 O ATOM 198 CB VAL A 12 -7.699 5.198 -3.579 1.00 0.00 C ATOM 199 CG1 VAL A 12 -8.530 3.925 -3.631 1.00 0.00 C ATOM 200 CG2 VAL A 12 -8.053 6.023 -2.350 1.00 0.00 C ATOM 0 H VAL A 12 -6.566 3.469 -5.115 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.626 5.797 -3.636 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.929 5.791 -4.464 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.589 4.181 -3.617 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.301 3.378 -4.546 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -8.296 3.302 -2.768 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.120 6.246 -2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.805 5.460 -1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.488 6.955 -2.362 1.00 0.00 H new ATOM 210 N SER A 13 -5.924 2.783 -2.378 1.00 0.00 N ATOM 211 CA SER A 13 -5.607 1.945 -1.226 1.00 0.00 C ATOM 212 C SER A 13 -4.380 1.083 -1.504 1.00 0.00 C ATOM 213 O SER A 13 -4.234 -0.007 -0.948 1.00 0.00 O ATOM 214 CB SER A 13 -6.801 1.059 -0.871 1.00 0.00 C ATOM 215 OG SER A 13 -6.551 0.314 0.309 1.00 0.00 O ATOM 0 H SER A 13 -6.219 2.266 -3.207 1.00 0.00 H new ATOM 0 HA SER A 13 -5.386 2.597 -0.381 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.688 1.677 -0.733 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.011 0.379 -1.696 1.00 0.00 H new ATOM 0 HG SER A 13 -5.640 -0.046 0.282 1.00 0.00 H new ATOM 221 N GLN A 14 -3.497 1.577 -2.366 1.00 0.00 N ATOM 222 CA GLN A 14 -2.281 0.853 -2.717 1.00 0.00 C ATOM 223 C GLN A 14 -1.067 1.779 -2.672 1.00 0.00 C ATOM 224 O GLN A 14 -0.496 2.118 -3.710 1.00 0.00 O ATOM 225 CB GLN A 14 -2.419 0.233 -4.109 1.00 0.00 C ATOM 226 CG GLN A 14 -1.300 -0.734 -4.461 1.00 0.00 C ATOM 227 CD GLN A 14 -1.294 -1.967 -3.577 1.00 0.00 C ATOM 228 OE1 GLN A 14 -2.015 -2.999 -3.998 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 -0.648 -1.991 -2.530 1.00 0.00 N flip ATOM 0 H GLN A 14 -3.601 2.477 -2.835 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.133 0.057 -1.987 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.373 -0.291 -4.171 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.445 1.031 -4.851 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.403 -1.039 -5.502 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.342 -0.223 -4.371 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.108 -1.174 -2.245 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.653 -2.828 -1.947 1.00 0.00 H new ATOM 238 N PRO A 15 -0.655 2.206 -1.463 1.00 0.00 N ATOM 239 CA PRO A 15 0.496 3.098 -1.290 1.00 0.00 C ATOM 240 C PRO A 15 1.793 2.473 -1.797 1.00 0.00 C ATOM 241 O PRO A 15 2.642 3.161 -2.365 1.00 0.00 O ATOM 242 CB PRO A 15 0.569 3.316 0.226 1.00 0.00 C ATOM 243 CG PRO A 15 -0.778 2.937 0.741 1.00 0.00 C ATOM 244 CD PRO A 15 -1.277 1.858 -0.175 1.00 0.00 C ATOM 0 HA PRO A 15 0.378 4.021 -1.858 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.349 2.702 0.675 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.804 4.354 0.464 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.717 2.580 1.769 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.452 3.793 0.740 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.975 0.868 0.165 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.365 1.854 -0.240 1.00 0.00 H new ATOM 252 N GLU A 16 1.937 1.168 -1.588 1.00 0.00 N ATOM 253 CA GLU A 16 3.130 0.450 -2.019 1.00 0.00 C ATOM 254 C GLU A 16 2.826 -0.444 -3.216 1.00 0.00 C ATOM 255 O GLU A 16 2.291 -1.543 -3.065 1.00 0.00 O ATOM 256 CB GLU A 16 3.689 -0.390 -0.869 1.00 0.00 C ATOM 257 CG GLU A 16 4.182 0.440 0.306 1.00 0.00 C ATOM 258 CD GLU A 16 5.339 1.347 -0.065 1.00 0.00 C ATOM 259 OE1 GLU A 16 6.500 0.893 0.017 1.00 0.00 O ATOM 260 OE2 GLU A 16 5.085 2.512 -0.435 1.00 0.00 O ATOM 0 H GLU A 16 1.241 0.586 -1.122 1.00 0.00 H new ATOM 0 HA GLU A 16 3.876 1.185 -2.319 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.916 -1.075 -0.521 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.511 -1.001 -1.242 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.360 1.044 0.689 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.491 -0.226 1.112 1.00 0.00 H new ATOM 267 N ALA A 17 3.173 0.034 -4.407 1.00 0.00 N ATOM 268 CA ALA A 17 2.939 -0.719 -5.633 1.00 0.00 C ATOM 269 C ALA A 17 4.171 -1.531 -6.019 1.00 0.00 C ATOM 270 O ALA A 17 4.361 -1.875 -7.187 1.00 0.00 O ATOM 271 CB ALA A 17 2.548 0.222 -6.762 1.00 0.00 C ATOM 0 H ALA A 17 3.618 0.941 -4.549 1.00 0.00 H new ATOM 0 HA ALA A 17 2.119 -1.414 -5.455 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.376 -0.353 -7.672 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.636 0.755 -6.492 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.351 0.939 -6.932 1.00 0.00 H new ATOM 277 N THR A 18 5.003 -1.836 -5.030 1.00 0.00 N ATOM 278 CA THR A 18 6.218 -2.608 -5.258 1.00 0.00 C ATOM 279 C THR A 18 6.193 -3.908 -4.461 1.00 0.00 C ATOM 280 O THR A 18 7.026 -4.793 -4.664 1.00 0.00 O ATOM 281 CB THR A 18 7.472 -1.798 -4.871 1.00 0.00 C ATOM 282 OG1 THR A 18 7.399 -0.483 -5.434 1.00 0.00 O ATOM 283 CG2 THR A 18 8.740 -2.487 -5.355 1.00 0.00 C ATOM 0 H THR A 18 4.857 -1.559 -4.059 1.00 0.00 H new ATOM 0 HA THR A 18 6.260 -2.840 -6.322 1.00 0.00 H new ATOM 0 HB THR A 18 7.507 -1.730 -3.784 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.198 0.025 -5.182 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.608 -1.894 -5.068 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.811 -3.477 -4.904 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.709 -2.585 -6.440 1.00 0.00 H new ATOM 291 N LYS A 19 5.224 -4.020 -3.558 1.00 0.00 N ATOM 292 CA LYS A 19 5.087 -5.208 -2.723 1.00 0.00 C ATOM 293 C LYS A 19 4.814 -6.452 -3.562 1.00 0.00 C ATOM 294 O LYS A 19 5.223 -7.551 -3.197 1.00 0.00 O ATOM 295 CB LYS A 19 3.957 -5.024 -1.710 1.00 0.00 C ATOM 296 CG LYS A 19 3.817 -6.189 -0.745 1.00 0.00 C ATOM 297 CD LYS A 19 2.375 -6.389 -0.316 1.00 0.00 C ATOM 298 CE LYS A 19 2.273 -7.345 0.860 1.00 0.00 C ATOM 299 NZ LYS A 19 3.038 -6.854 2.039 1.00 0.00 N ATOM 0 H LYS A 19 4.521 -3.301 -3.386 1.00 0.00 H new ATOM 0 HA LYS A 19 6.031 -5.345 -2.196 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.133 -4.110 -1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.017 -4.890 -2.245 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.186 -7.099 -1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.437 -6.011 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.938 -5.428 -0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.795 -6.777 -1.154 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.226 -7.474 1.134 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.648 -8.325 0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.644 -7.271 2.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.036 -7.130 1.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.969 -5.818 2.091 1.00 0.00 H new ATOM 313 N CYS A 20 4.113 -6.270 -4.679 1.00 0.00 N ATOM 314 CA CYS A 20 3.775 -7.383 -5.566 1.00 0.00 C ATOM 315 C CYS A 20 5.003 -8.231 -5.887 1.00 0.00 C ATOM 316 O CYS A 20 5.719 -7.961 -6.852 1.00 0.00 O ATOM 317 CB CYS A 20 3.146 -6.855 -6.860 1.00 0.00 C ATOM 318 SG CYS A 20 3.039 -8.089 -8.198 1.00 0.00 S ATOM 0 H CYS A 20 3.768 -5.363 -4.992 1.00 0.00 H new ATOM 0 HA CYS A 20 3.054 -8.017 -5.049 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.144 -6.487 -6.640 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.728 -6.003 -7.212 1.00 0.00 H new ATOM 323 N PHE A 21 5.245 -9.258 -5.070 1.00 0.00 N ATOM 324 CA PHE A 21 6.383 -10.140 -5.286 1.00 0.00 C ATOM 325 C PHE A 21 6.004 -11.604 -5.028 1.00 0.00 C ATOM 326 O PHE A 21 6.098 -12.433 -5.934 1.00 0.00 O ATOM 327 CB PHE A 21 7.593 -9.689 -4.440 1.00 0.00 C ATOM 328 CG PHE A 21 7.709 -10.316 -3.076 1.00 0.00 C ATOM 329 CD1 PHE A 21 6.993 -9.815 -1.999 1.00 0.00 C ATOM 330 CD2 PHE A 21 8.546 -11.402 -2.870 1.00 0.00 C ATOM 331 CE1 PHE A 21 7.107 -10.388 -0.745 1.00 0.00 C ATOM 332 CE2 PHE A 21 8.665 -11.977 -1.619 1.00 0.00 C ATOM 333 CZ PHE A 21 7.945 -11.470 -0.556 1.00 0.00 C ATOM 0 H PHE A 21 4.671 -9.495 -4.261 1.00 0.00 H new ATOM 0 HA PHE A 21 6.679 -10.072 -6.333 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.504 -9.907 -4.998 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.544 -8.607 -4.319 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.339 -8.968 -2.141 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.112 -11.804 -3.698 1.00 0.00 H new ATOM 0 HE1 PHE A 21 6.542 -9.990 0.085 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.321 -12.823 -1.473 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.037 -11.919 0.422 1.00 0.00 H new ATOM 343 N GLN A 22 5.574 -11.929 -3.807 1.00 0.00 N ATOM 344 CA GLN A 22 5.184 -13.302 -3.493 1.00 0.00 C ATOM 345 C GLN A 22 4.070 -13.362 -2.453 1.00 0.00 C ATOM 346 O GLN A 22 4.175 -12.736 -1.402 1.00 0.00 O ATOM 347 CB GLN A 22 6.369 -14.099 -3.000 1.00 0.00 C ATOM 348 CG GLN A 22 6.275 -15.558 -3.392 1.00 0.00 C ATOM 349 CD GLN A 22 7.627 -16.219 -3.569 1.00 0.00 C ATOM 350 OE1 GLN A 22 8.596 -15.872 -2.894 1.00 0.00 O ATOM 351 NE2 GLN A 22 7.699 -17.175 -4.490 1.00 0.00 N ATOM 0 H GLN A 22 5.488 -11.271 -3.032 1.00 0.00 H new ATOM 0 HA GLN A 22 4.809 -13.737 -4.419 1.00 0.00 H new ATOM 0 HB2 GLN A 22 7.286 -13.673 -3.406 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.433 -14.019 -1.915 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.712 -16.096 -2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.713 -15.642 -4.322 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.870 -17.430 -5.026 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.584 -17.653 -4.660 1.00 0.00 H new ATOM 360 N TRP A 23 3.007 -14.132 -2.742 1.00 0.00 N ATOM 361 CA TRP A 23 1.866 -14.242 -1.828 1.00 0.00 C ATOM 362 C TRP A 23 1.224 -15.626 -1.849 1.00 0.00 C ATOM 363 O TRP A 23 1.377 -16.401 -0.909 1.00 0.00 O ATOM 364 CB TRP A 23 0.832 -13.184 -2.188 1.00 0.00 C ATOM 365 CG TRP A 23 1.426 -12.138 -3.051 1.00 0.00 C ATOM 366 CD1 TRP A 23 2.167 -11.067 -2.669 1.00 0.00 C ATOM 367 CD2 TRP A 23 1.391 -12.121 -4.461 1.00 0.00 C ATOM 368 NE1 TRP A 23 2.581 -10.369 -3.767 1.00 0.00 N ATOM 369 CE2 TRP A 23 2.111 -11.001 -4.885 1.00 0.00 C ATOM 370 CE3 TRP A 23 0.804 -12.947 -5.403 1.00 0.00 C ATOM 371 CZ2 TRP A 23 2.268 -10.693 -6.224 1.00 0.00 C ATOM 372 CZ3 TRP A 23 0.955 -12.644 -6.728 1.00 0.00 C ATOM 373 CH2 TRP A 23 1.684 -11.525 -7.136 1.00 0.00 C ATOM 0 H TRP A 23 2.918 -14.682 -3.596 1.00 0.00 H new ATOM 0 HA TRP A 23 2.239 -14.083 -0.816 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.009 -13.651 -2.701 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.438 -12.730 -1.279 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.396 -10.805 -1.646 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.146 -9.520 -3.755 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.237 -13.814 -5.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.832 -9.827 -6.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.502 -13.282 -7.473 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.788 -11.314 -8.190 1.00 0.00 H new ATOM 384 N GLN A 24 0.457 -15.917 -2.891 1.00 0.00 N ATOM 385 CA GLN A 24 -0.194 -17.215 -2.996 1.00 0.00 C ATOM 386 C GLN A 24 -0.285 -17.682 -4.442 1.00 0.00 C ATOM 387 O GLN A 24 0.384 -18.632 -4.835 1.00 0.00 O ATOM 388 CB GLN A 24 -1.587 -17.194 -2.348 1.00 0.00 C ATOM 389 CG GLN A 24 -2.288 -15.840 -2.371 1.00 0.00 C ATOM 390 CD GLN A 24 -3.471 -15.792 -1.422 1.00 0.00 C ATOM 391 OE1 GLN A 24 -3.332 -15.435 -0.253 1.00 0.00 O ATOM 392 NE2 GLN A 24 -4.645 -16.154 -1.924 1.00 0.00 N ATOM 0 H GLN A 24 0.272 -15.281 -3.666 1.00 0.00 H new ATOM 0 HA GLN A 24 0.425 -17.929 -2.452 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.219 -17.922 -2.857 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.494 -17.521 -1.312 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.576 -15.060 -2.102 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.628 -15.626 -3.384 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.715 -16.443 -2.900 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.477 -16.143 -1.334 1.00 0.00 H new ATOM 401 N ARG A 25 -1.149 -17.042 -5.215 1.00 0.00 N ATOM 402 CA ARG A 25 -1.328 -17.390 -6.606 1.00 0.00 C ATOM 403 C ARG A 25 -1.698 -16.174 -7.447 1.00 0.00 C ATOM 404 O ARG A 25 -1.262 -16.035 -8.590 1.00 0.00 O ATOM 405 CB ARG A 25 -2.387 -18.468 -6.681 1.00 0.00 C ATOM 406 CG ARG A 25 -3.815 -17.962 -6.535 1.00 0.00 C ATOM 407 CD ARG A 25 -4.140 -17.591 -5.096 1.00 0.00 C ATOM 408 NE ARG A 25 -5.554 -17.269 -4.920 1.00 0.00 N ATOM 409 CZ ARG A 25 -6.292 -17.717 -3.908 1.00 0.00 C ATOM 410 NH1 ARG A 25 -5.752 -18.498 -2.982 1.00 0.00 N ATOM 411 NH2 ARG A 25 -7.572 -17.381 -3.820 1.00 0.00 N ATOM 0 H ARG A 25 -1.739 -16.274 -4.894 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.391 -17.763 -7.019 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.294 -18.985 -7.636 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.194 -19.204 -5.900 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.959 -17.092 -7.176 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.509 -18.729 -6.878 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.872 -18.418 -4.439 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.533 -16.736 -4.796 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.000 -16.667 -5.612 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.767 -18.757 -3.044 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.321 -18.839 -2.208 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.991 -16.779 -4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.137 -17.725 -3.044 1.00 0.00 H new ATOM 425 N ASN A 26 -2.504 -15.298 -6.865 1.00 0.00 N ATOM 426 CA ASN A 26 -2.952 -14.087 -7.550 1.00 0.00 C ATOM 427 C ASN A 26 -3.015 -12.888 -6.612 1.00 0.00 C ATOM 428 O ASN A 26 -3.199 -11.754 -7.054 1.00 0.00 O ATOM 429 CB ASN A 26 -4.337 -14.316 -8.155 1.00 0.00 C ATOM 430 CG ASN A 26 -5.343 -14.872 -7.151 1.00 0.00 C ATOM 431 OD1 ASN A 26 -5.270 -14.438 -5.888 1.00 0.00 O flip ATOM 432 ND2 ASN A 26 -6.196 -15.683 -7.513 1.00 0.00 N flip ATOM 0 H ASN A 26 -2.864 -15.401 -5.916 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.224 -13.870 -8.332 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.713 -13.374 -8.554 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.251 -15.006 -8.994 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.225 -15.994 -8.484 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.874 -16.044 -6.842 1.00 0.00 H new ATOM 439 N MET A 27 -2.862 -13.141 -5.320 1.00 0.00 N ATOM 440 CA MET A 27 -2.945 -12.087 -4.328 1.00 0.00 C ATOM 441 C MET A 27 -1.807 -11.086 -4.459 1.00 0.00 C ATOM 442 O MET A 27 -1.101 -11.041 -5.459 1.00 0.00 O ATOM 443 CB MET A 27 -2.943 -12.686 -2.926 1.00 0.00 C ATOM 444 CG MET A 27 -4.073 -12.182 -2.044 1.00 0.00 C ATOM 445 SD MET A 27 -5.703 -12.625 -2.674 1.00 0.00 S ATOM 446 CE MET A 27 -6.754 -11.982 -1.374 1.00 0.00 C ATOM 0 H MET A 27 -2.680 -14.069 -4.937 1.00 0.00 H new ATOM 0 HA MET A 27 -3.879 -11.552 -4.501 1.00 0.00 H new ATOM 0 HB2 MET A 27 -3.011 -13.771 -3.004 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.991 -12.460 -2.446 1.00 0.00 H new ATOM 0 HG2 MET A 27 -3.954 -12.590 -1.040 1.00 0.00 H new ATOM 0 HG3 MET A 27 -4.004 -11.098 -1.958 1.00 0.00 H new ATOM 0 HE1 MET A 27 -7.772 -12.345 -1.516 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.381 -12.316 -0.406 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.750 -10.893 -1.408 1.00 0.00 H new ATOM 456 N ARG A 28 -1.726 -10.218 -3.473 1.00 0.00 N ATOM 457 CA ARG A 28 -0.683 -9.209 -3.382 1.00 0.00 C ATOM 458 C ARG A 28 -0.433 -8.873 -1.915 1.00 0.00 C ATOM 459 O ARG A 28 -0.196 -7.719 -1.558 1.00 0.00 O ATOM 460 CB ARG A 28 -1.071 -7.952 -4.156 1.00 0.00 C ATOM 461 CG ARG A 28 0.097 -7.011 -4.359 1.00 0.00 C ATOM 462 CD ARG A 28 -0.318 -5.756 -5.108 1.00 0.00 C ATOM 463 NE ARG A 28 0.834 -4.990 -5.577 1.00 0.00 N ATOM 464 CZ ARG A 28 0.749 -3.993 -6.455 1.00 0.00 C ATOM 465 NH1 ARG A 28 -0.430 -3.633 -6.944 1.00 0.00 N ATOM 466 NH2 ARG A 28 1.845 -3.357 -6.844 1.00 0.00 N ATOM 0 H ARG A 28 -2.390 -10.190 -2.700 1.00 0.00 H new ATOM 0 HA ARG A 28 0.231 -9.605 -3.825 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.476 -8.238 -5.127 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.865 -7.430 -3.621 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.515 -6.736 -3.391 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.884 -7.522 -4.913 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.941 -6.032 -5.959 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.928 -5.130 -4.456 1.00 0.00 H new ATOM 0 HE ARG A 28 1.755 -5.233 -5.211 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.275 -4.120 -6.648 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.491 -2.869 -7.617 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.754 -3.632 -6.471 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.780 -2.593 -7.517 1.00 0.00 H new ATOM 480 N LYS A 29 -0.494 -9.890 -1.064 1.00 0.00 N ATOM 481 CA LYS A 29 -0.334 -9.688 0.376 1.00 0.00 C ATOM 482 C LYS A 29 0.605 -10.704 1.030 1.00 0.00 C ATOM 483 O LYS A 29 1.764 -10.402 1.317 1.00 0.00 O ATOM 484 CB LYS A 29 -1.709 -9.742 1.060 1.00 0.00 C ATOM 485 CG LYS A 29 -2.890 -9.907 0.102 1.00 0.00 C ATOM 486 CD LYS A 29 -3.340 -8.568 -0.463 1.00 0.00 C ATOM 487 CE LYS A 29 -4.621 -8.707 -1.271 1.00 0.00 C ATOM 488 NZ LYS A 29 -5.086 -7.399 -1.808 1.00 0.00 N ATOM 0 H LYS A 29 -0.652 -10.859 -1.341 1.00 0.00 H new ATOM 0 HA LYS A 29 0.123 -8.707 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.715 -10.569 1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.850 -8.827 1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.607 -10.571 -0.715 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.721 -10.380 0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.498 -7.862 0.352 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.553 -8.155 -1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.456 -9.400 -2.096 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.400 -9.139 -0.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.961 -7.538 -2.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.269 -6.745 -1.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.353 -6.998 -2.428 1.00 0.00 H new ATOM 502 N VAL A 30 0.074 -11.891 1.277 1.00 0.00 N ATOM 503 CA VAL A 30 0.808 -12.988 1.924 1.00 0.00 C ATOM 504 C VAL A 30 2.121 -13.321 1.214 1.00 0.00 C ATOM 505 O VAL A 30 2.644 -12.516 0.447 1.00 0.00 O ATOM 506 CB VAL A 30 -0.068 -14.253 1.969 1.00 0.00 C ATOM 507 CG1 VAL A 30 -1.190 -14.090 2.982 1.00 0.00 C ATOM 508 CG2 VAL A 30 -0.626 -14.545 0.588 1.00 0.00 C ATOM 0 H VAL A 30 -0.887 -12.131 1.035 1.00 0.00 H new ATOM 0 HA VAL A 30 1.050 -12.650 2.932 1.00 0.00 H new ATOM 0 HB VAL A 30 0.547 -15.097 2.282 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.799 -14.994 3.000 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.765 -13.919 3.971 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.812 -13.240 2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.245 -15.441 0.628 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.230 -13.702 0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.196 -14.702 -0.111 1.00 0.00 H new ATOM 518 N ARG A 31 2.664 -14.508 1.505 1.00 0.00 N ATOM 519 CA ARG A 31 3.909 -14.969 0.888 1.00 0.00 C ATOM 520 C ARG A 31 3.905 -16.493 0.680 1.00 0.00 C ATOM 521 O ARG A 31 4.105 -17.258 1.623 1.00 0.00 O ATOM 522 CB ARG A 31 5.114 -14.556 1.742 1.00 0.00 C ATOM 523 CG ARG A 31 4.990 -14.905 3.220 1.00 0.00 C ATOM 524 CD ARG A 31 4.126 -13.901 3.970 1.00 0.00 C ATOM 525 NE ARG A 31 4.576 -12.527 3.762 1.00 0.00 N ATOM 526 CZ ARG A 31 4.150 -11.492 4.482 1.00 0.00 C ATOM 527 NH1 ARG A 31 3.275 -11.675 5.462 1.00 0.00 N ATOM 528 NH2 ARG A 31 4.601 -10.272 4.222 1.00 0.00 N ATOM 0 H ARG A 31 2.257 -15.168 2.167 1.00 0.00 H new ATOM 0 HA ARG A 31 3.987 -14.497 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.008 -15.035 1.342 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.259 -13.480 1.647 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.561 -15.902 3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.982 -14.937 3.670 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.091 -13.997 3.642 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.145 -14.131 5.035 1.00 0.00 H new ATOM 0 HE ARG A 31 5.256 -12.351 3.022 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.926 -12.612 5.666 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.951 -10.879 6.012 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.275 -10.127 3.470 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.274 -9.479 4.774 1.00 0.00 H new ATOM 542 N GLY A 32 3.668 -16.925 -0.564 1.00 0.00 N ATOM 543 CA GLY A 32 3.634 -18.352 -0.877 1.00 0.00 C ATOM 544 C GLY A 32 4.150 -18.666 -2.278 1.00 0.00 C ATOM 545 O GLY A 32 5.234 -18.218 -2.644 1.00 0.00 O ATOM 0 H GLY A 32 3.499 -16.311 -1.361 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.233 -18.894 -0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.611 -18.715 -0.783 1.00 0.00 H new ATOM 549 N PRO A 33 3.406 -19.475 -3.080 1.00 0.00 N ATOM 550 CA PRO A 33 3.776 -19.833 -4.450 1.00 0.00 C ATOM 551 C PRO A 33 2.907 -19.151 -5.528 1.00 0.00 C ATOM 552 O PRO A 33 2.245 -19.826 -6.317 1.00 0.00 O ATOM 553 CB PRO A 33 3.492 -21.331 -4.425 1.00 0.00 C ATOM 554 CG PRO A 33 2.290 -21.474 -3.527 1.00 0.00 C ATOM 555 CD PRO A 33 2.191 -20.203 -2.699 1.00 0.00 C ATOM 0 HA PRO A 33 4.792 -19.533 -4.708 1.00 0.00 H new ATOM 0 HB2 PRO A 33 3.287 -21.713 -5.425 1.00 0.00 H new ATOM 0 HB3 PRO A 33 4.344 -21.890 -4.039 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.385 -21.620 -4.117 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.394 -22.346 -2.881 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.289 -19.637 -2.933 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.165 -20.417 -1.630 1.00 0.00 H new ATOM 563 N PRO A 34 2.904 -17.806 -5.571 1.00 0.00 N ATOM 564 CA PRO A 34 2.117 -17.005 -6.528 1.00 0.00 C ATOM 565 C PRO A 34 2.625 -17.062 -7.955 1.00 0.00 C ATOM 566 O PRO A 34 3.453 -17.899 -8.314 1.00 0.00 O ATOM 567 CB PRO A 34 2.315 -15.581 -6.026 1.00 0.00 C ATOM 568 CG PRO A 34 3.636 -15.635 -5.389 1.00 0.00 C ATOM 569 CD PRO A 34 3.649 -16.942 -4.668 1.00 0.00 C ATOM 0 HA PRO A 34 1.090 -17.370 -6.566 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.290 -14.859 -6.842 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.538 -15.291 -5.319 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.436 -15.581 -6.128 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.780 -14.801 -4.702 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.664 -17.305 -4.504 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.174 -16.871 -3.690 1.00 0.00 H new ATOM 577 N VAL A 35 2.103 -16.138 -8.758 1.00 0.00 N ATOM 578 CA VAL A 35 2.479 -16.012 -10.158 1.00 0.00 C ATOM 579 C VAL A 35 2.441 -14.548 -10.595 1.00 0.00 C ATOM 580 O VAL A 35 3.457 -13.985 -11.004 1.00 0.00 O ATOM 581 CB VAL A 35 1.556 -16.847 -11.063 1.00 0.00 C ATOM 582 CG1 VAL A 35 1.972 -16.720 -12.520 1.00 0.00 C ATOM 583 CG2 VAL A 35 1.568 -18.303 -10.621 1.00 0.00 C ATOM 0 H VAL A 35 1.408 -15.457 -8.453 1.00 0.00 H new ATOM 0 HA VAL A 35 3.496 -16.391 -10.259 1.00 0.00 H new ATOM 0 HB VAL A 35 0.539 -16.465 -10.971 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.306 -17.318 -13.142 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.913 -15.675 -12.826 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.996 -17.075 -12.638 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.912 -18.885 -11.268 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.583 -18.695 -10.687 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.218 -18.374 -9.591 1.00 0.00 H new ATOM 593 N SER A 36 1.259 -13.937 -10.507 1.00 0.00 N ATOM 594 CA SER A 36 1.084 -12.535 -10.886 1.00 0.00 C ATOM 595 C SER A 36 0.043 -11.852 -9.996 1.00 0.00 C ATOM 596 O SER A 36 -0.925 -12.481 -9.567 1.00 0.00 O ATOM 597 CB SER A 36 0.658 -12.433 -12.352 1.00 0.00 C ATOM 598 OG SER A 36 1.634 -13.003 -13.207 1.00 0.00 O ATOM 0 H SER A 36 0.408 -14.392 -10.176 1.00 0.00 H new ATOM 0 HA SER A 36 2.039 -12.028 -10.752 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.296 -12.942 -12.493 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.504 -11.387 -12.617 1.00 0.00 H new ATOM 0 HG SER A 36 1.338 -12.927 -14.138 1.00 0.00 H new ATOM 604 N CYS A 37 0.249 -10.563 -9.721 1.00 0.00 N ATOM 605 CA CYS A 37 -0.675 -9.799 -8.884 1.00 0.00 C ATOM 606 C CYS A 37 -1.754 -9.134 -9.733 1.00 0.00 C ATOM 607 O CYS A 37 -2.931 -9.480 -9.639 1.00 0.00 O ATOM 608 CB CYS A 37 0.072 -8.735 -8.069 1.00 0.00 C ATOM 609 SG CYS A 37 1.234 -7.725 -9.046 1.00 0.00 S ATOM 0 H CYS A 37 1.046 -10.028 -10.065 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.149 -10.498 -8.195 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -0.657 -8.076 -7.598 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.622 -9.227 -7.267 1.00 0.00 H new ATOM 614 N ILE A 38 -1.344 -8.174 -10.559 1.00 0.00 N ATOM 615 CA ILE A 38 -2.276 -7.461 -11.423 1.00 0.00 C ATOM 616 C ILE A 38 -1.744 -7.375 -12.851 1.00 0.00 C ATOM 617 O ILE A 38 -0.870 -6.561 -13.151 1.00 0.00 O ATOM 618 CB ILE A 38 -2.551 -6.037 -10.899 1.00 0.00 C ATOM 619 CG1 ILE A 38 -3.043 -6.091 -9.449 1.00 0.00 C ATOM 620 CG2 ILE A 38 -3.568 -5.331 -11.787 1.00 0.00 C ATOM 621 CD1 ILE A 38 -3.184 -4.731 -8.801 1.00 0.00 C ATOM 0 H ILE A 38 -0.373 -7.874 -10.647 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.208 -8.026 -11.420 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.621 -5.469 -10.926 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.007 -6.598 -9.421 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.349 -6.693 -8.862 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.751 -4.327 -11.404 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.180 -5.266 -12.804 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.501 -5.894 -11.790 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.536 -4.851 -7.776 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.217 -4.228 -8.796 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.901 -4.133 -9.363 1.00 0.00 H new ATOM 633 N LYS A 39 -2.277 -8.222 -13.727 1.00 0.00 N ATOM 634 CA LYS A 39 -1.861 -8.245 -15.125 1.00 0.00 C ATOM 635 C LYS A 39 -3.019 -7.871 -16.044 1.00 0.00 C ATOM 636 O LYS A 39 -3.002 -8.174 -17.237 1.00 0.00 O ATOM 637 CB LYS A 39 -1.312 -9.627 -15.496 1.00 0.00 C ATOM 638 CG LYS A 39 -2.067 -10.787 -14.857 1.00 0.00 C ATOM 639 CD LYS A 39 -3.422 -11.021 -15.513 1.00 0.00 C ATOM 640 CE LYS A 39 -3.302 -11.858 -16.779 1.00 0.00 C ATOM 641 NZ LYS A 39 -2.508 -11.172 -17.836 1.00 0.00 N ATOM 0 H LYS A 39 -2.999 -8.903 -13.492 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.070 -7.507 -15.256 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.343 -9.740 -16.580 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -0.264 -9.682 -15.200 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.467 -11.694 -14.932 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.209 -10.585 -13.795 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.085 -11.522 -14.808 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.879 -10.061 -15.754 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.834 -12.813 -16.538 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.298 -12.079 -17.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.751 -11.570 -18.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.724 -10.155 -17.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.494 -11.312 -17.654 1.00 0.00 H new ATOM 655 N ARG A 40 -4.023 -7.208 -15.478 1.00 0.00 N ATOM 656 CA ARG A 40 -5.194 -6.791 -16.240 1.00 0.00 C ATOM 657 C ARG A 40 -4.939 -5.467 -16.956 1.00 0.00 C ATOM 658 O ARG A 40 -5.708 -5.065 -17.829 1.00 0.00 O ATOM 659 CB ARG A 40 -6.403 -6.656 -15.313 1.00 0.00 C ATOM 660 CG ARG A 40 -6.770 -7.948 -14.601 1.00 0.00 C ATOM 661 CD ARG A 40 -7.897 -7.732 -13.603 1.00 0.00 C ATOM 662 NE ARG A 40 -7.599 -6.647 -12.671 1.00 0.00 N ATOM 663 CZ ARG A 40 -7.857 -6.698 -11.369 1.00 0.00 C ATOM 664 NH1 ARG A 40 -8.414 -7.779 -10.839 1.00 0.00 N ATOM 665 NH2 ARG A 40 -7.556 -5.667 -10.591 1.00 0.00 N ATOM 0 H ARG A 40 -4.048 -6.948 -14.492 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.399 -7.554 -16.991 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.196 -5.887 -14.569 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.260 -6.315 -15.894 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.070 -8.696 -15.334 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.895 -8.341 -14.084 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.819 -7.507 -14.139 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.069 -8.653 -13.045 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.167 -5.801 -13.042 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.646 -8.576 -11.432 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.610 -7.813 -9.839 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.126 -4.834 -10.992 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.755 -5.707 -9.591 1.00 0.00 H new ATOM 679 N ASP A 41 -3.853 -4.798 -16.582 1.00 0.00 N ATOM 680 CA ASP A 41 -3.497 -3.518 -17.182 1.00 0.00 C ATOM 681 C ASP A 41 -1.999 -3.447 -17.468 1.00 0.00 C ATOM 682 O ASP A 41 -1.178 -3.825 -16.633 1.00 0.00 O ATOM 683 CB ASP A 41 -3.907 -2.370 -16.259 1.00 0.00 C ATOM 684 CG ASP A 41 -5.411 -2.274 -16.087 1.00 0.00 C ATOM 685 OD1 ASP A 41 -6.101 -1.940 -17.073 1.00 0.00 O ATOM 686 OD2 ASP A 41 -5.898 -2.531 -14.966 1.00 0.00 O ATOM 0 H ASP A 41 -3.204 -5.122 -15.865 1.00 0.00 H new ATOM 0 HA ASP A 41 -4.032 -3.426 -18.127 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.441 -2.508 -15.283 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.530 -1.430 -16.663 1.00 0.00 H new ATOM 691 N SER A 42 -1.656 -2.959 -18.657 1.00 0.00 N ATOM 692 CA SER A 42 -0.259 -2.837 -19.065 1.00 0.00 C ATOM 693 C SER A 42 0.336 -1.481 -18.665 1.00 0.00 C ATOM 694 O SER A 42 1.434 -1.433 -18.110 1.00 0.00 O ATOM 695 CB SER A 42 -0.125 -3.040 -20.577 1.00 0.00 C ATOM 696 OG SER A 42 -0.604 -4.316 -20.966 1.00 0.00 O ATOM 0 H SER A 42 -2.327 -2.641 -19.356 1.00 0.00 H new ATOM 0 HA SER A 42 0.301 -3.614 -18.545 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.682 -2.264 -21.102 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.920 -2.936 -20.870 1.00 0.00 H new ATOM 0 HG SER A 42 -0.509 -4.419 -21.936 1.00 0.00 H new ATOM 702 N PRO A 43 -0.366 -0.359 -18.941 1.00 0.00 N ATOM 703 CA PRO A 43 0.131 0.980 -18.594 1.00 0.00 C ATOM 704 C PRO A 43 0.542 1.086 -17.129 1.00 0.00 C ATOM 705 O PRO A 43 1.704 1.348 -16.818 1.00 0.00 O ATOM 706 CB PRO A 43 -1.064 1.891 -18.878 1.00 0.00 C ATOM 707 CG PRO A 43 -1.857 1.166 -19.908 1.00 0.00 C ATOM 708 CD PRO A 43 -1.686 -0.297 -19.605 1.00 0.00 C ATOM 0 HA PRO A 43 1.025 1.239 -19.161 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.652 2.066 -17.977 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.741 2.866 -19.242 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.908 1.453 -19.866 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.502 1.401 -20.911 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.480 -0.668 -18.956 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.708 -0.900 -20.513 1.00 0.00 H new ATOM 716 N ILE A 44 -0.418 0.880 -16.234 1.00 0.00 N ATOM 717 CA ILE A 44 -0.158 0.951 -14.802 1.00 0.00 C ATOM 718 C ILE A 44 -0.515 -0.365 -14.117 1.00 0.00 C ATOM 719 O ILE A 44 -1.188 -1.216 -14.699 1.00 0.00 O ATOM 720 CB ILE A 44 -0.948 2.099 -14.145 1.00 0.00 C ATOM 721 CG1 ILE A 44 -2.439 1.976 -14.471 1.00 0.00 C ATOM 722 CG2 ILE A 44 -0.405 3.444 -14.609 1.00 0.00 C ATOM 723 CD1 ILE A 44 -3.309 2.975 -13.736 1.00 0.00 C ATOM 0 H ILE A 44 -1.385 0.662 -16.476 1.00 0.00 H new ATOM 0 HA ILE A 44 0.908 1.142 -14.678 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.828 2.033 -13.064 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.579 2.106 -15.544 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -2.773 0.968 -14.226 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.971 4.247 -14.138 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.645 3.528 -14.330 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.500 3.520 -15.692 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.351 2.826 -14.018 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -3.200 2.831 -12.661 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -3.003 3.987 -13.999 1.00 0.00 H new ATOM 735 N GLN A 45 -0.062 -0.524 -12.876 1.00 0.00 N ATOM 736 CA GLN A 45 -0.325 -1.741 -12.115 1.00 0.00 C ATOM 737 C GLN A 45 -1.686 -1.685 -11.428 1.00 0.00 C ATOM 738 O GLN A 45 -1.961 -2.463 -10.514 1.00 0.00 O ATOM 739 CB GLN A 45 0.773 -1.968 -11.071 1.00 0.00 C ATOM 740 CG GLN A 45 0.750 -0.966 -9.925 1.00 0.00 C ATOM 741 CD GLN A 45 1.208 0.418 -10.340 1.00 0.00 C ATOM 742 OE1 GLN A 45 2.129 0.480 -11.294 1.00 0.00 O flip ATOM 743 NE2 GLN A 45 0.741 1.424 -9.804 1.00 0.00 N flip ATOM 0 H GLN A 45 0.489 0.175 -12.377 1.00 0.00 H new ATOM 0 HA GLN A 45 -0.331 -2.574 -12.818 1.00 0.00 H new ATOM 0 HB2 GLN A 45 0.671 -2.974 -10.664 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.744 -1.920 -11.563 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.262 -0.903 -9.525 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.389 -1.328 -9.120 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.034 1.332 -9.074 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.061 2.349 -10.090 1.00 0.00 H new ATOM 752 N CYS A 46 -2.535 -0.763 -11.871 1.00 0.00 N ATOM 753 CA CYS A 46 -3.866 -0.615 -11.295 1.00 0.00 C ATOM 754 C CYS A 46 -4.899 -0.320 -12.380 1.00 0.00 C ATOM 755 O CYS A 46 -4.550 -0.119 -13.543 1.00 0.00 O ATOM 756 CB CYS A 46 -3.871 0.500 -10.242 1.00 0.00 C ATOM 757 SG CYS A 46 -5.436 0.658 -9.329 1.00 0.00 S ATOM 0 H CYS A 46 -2.325 -0.109 -12.625 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.134 -1.555 -10.814 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.066 0.316 -9.531 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -3.652 1.448 -10.733 1.00 0.00 H new ATOM 762 N ILE A 47 -6.170 -0.304 -11.990 1.00 0.00 N ATOM 763 CA ILE A 47 -7.261 -0.032 -12.919 1.00 0.00 C ATOM 764 C ILE A 47 -6.997 1.239 -13.721 1.00 0.00 C ATOM 765 O ILE A 47 -6.421 2.199 -13.211 1.00 0.00 O ATOM 766 CB ILE A 47 -8.600 0.110 -12.171 1.00 0.00 C ATOM 767 CG1 ILE A 47 -8.836 -1.107 -11.273 1.00 0.00 C ATOM 768 CG2 ILE A 47 -9.746 0.276 -13.161 1.00 0.00 C ATOM 769 CD1 ILE A 47 -9.997 -0.939 -10.315 1.00 0.00 C ATOM 0 H ILE A 47 -6.471 -0.477 -11.031 1.00 0.00 H new ATOM 0 HA ILE A 47 -7.320 -0.879 -13.603 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.558 1.000 -11.543 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -9.017 -1.981 -11.899 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -7.930 -1.307 -10.701 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -10.685 0.375 -12.617 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -9.580 1.169 -13.764 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -9.794 -0.597 -13.812 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -10.104 -1.840 -9.711 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -9.810 -0.086 -9.663 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -10.914 -0.770 -10.880 1.00 0.00 H new ATOM 781 N GLN A 48 -7.421 1.232 -14.982 1.00 0.00 N ATOM 782 CA GLN A 48 -7.233 2.380 -15.863 1.00 0.00 C ATOM 783 C GLN A 48 -7.898 3.626 -15.285 1.00 0.00 C ATOM 784 O GLN A 48 -9.090 3.621 -14.980 1.00 0.00 O ATOM 785 CB GLN A 48 -7.806 2.079 -17.250 1.00 0.00 C ATOM 786 CG GLN A 48 -7.588 3.198 -18.256 1.00 0.00 C ATOM 787 CD GLN A 48 -8.182 2.885 -19.616 1.00 0.00 C ATOM 788 OE1 GLN A 48 -8.253 1.725 -20.023 1.00 0.00 O ATOM 789 NE2 GLN A 48 -8.612 3.921 -20.326 1.00 0.00 N ATOM 0 H GLN A 48 -7.898 0.442 -15.417 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.163 2.570 -15.950 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.350 1.165 -17.631 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.875 1.888 -17.158 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.031 4.117 -17.873 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.519 3.381 -18.364 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.533 4.866 -19.949 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.021 3.772 -21.248 1.00 0.00 H new ATOM 798 N ALA A 49 -7.115 4.692 -15.138 1.00 0.00 N ATOM 799 CA ALA A 49 -7.624 5.947 -14.598 1.00 0.00 C ATOM 800 C ALA A 49 -8.522 6.655 -15.607 1.00 0.00 C ATOM 801 O ALA A 49 -9.748 6.422 -15.574 1.00 0.00 O ATOM 802 CB ALA A 49 -6.471 6.850 -14.188 1.00 0.00 C ATOM 803 OXT ALA A 49 -7.990 7.438 -16.424 1.00 0.00 O ATOM 0 H ALA A 49 -6.126 4.710 -15.386 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.223 5.719 -13.717 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -6.865 7.784 -13.787 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -5.872 6.352 -13.426 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -5.849 7.063 -15.057 1.00 0.00 H new