USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 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 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.08 K(o=-1.1,f=-3.2!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.19) USER MOD Single : A 27 SER OG : rot -83:sc= 0.33 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.513 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -121:sc= -0.0735 (180deg=-0.821) USER MOD Single : A 45 GLN : amide:sc= -0.0565 X(o=-0.057,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 47 SER OG : rot 170:sc= -2.35! USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.469 X(o=-0.47,f=-0.78) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 159:sc= 0.413 USER MOD Single : A 60 MET CE :methyl -115:sc= -2.24! (180deg=-5.95!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.0979 X(o=-0.098,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.763 -4.078 -2.293 1.00 0.00 N ATOM 151 CA PHE A 11 10.377 -4.176 -2.830 1.00 0.00 C ATOM 152 C PHE A 11 9.790 -5.547 -2.492 1.00 0.00 C ATOM 153 O PHE A 11 10.486 -6.544 -2.475 1.00 0.00 O ATOM 154 CB PHE A 11 10.510 -4.006 -4.345 1.00 0.00 C ATOM 155 CG PHE A 11 9.839 -2.724 -4.782 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.595 -2.362 -4.250 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.462 -1.897 -5.724 1.00 0.00 C ATOM 158 CE1 PHE A 11 7.977 -1.176 -4.658 1.00 0.00 C ATOM 159 CE2 PHE A 11 9.842 -0.712 -6.134 1.00 0.00 C ATOM 160 CZ PHE A 11 8.599 -0.351 -5.601 1.00 0.00 C ATOM 0 HA PHE A 11 9.714 -3.423 -2.403 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.563 -3.989 -4.626 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.057 -4.856 -4.856 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.113 -3.000 -3.524 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.422 -2.174 -6.134 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.019 -0.897 -4.245 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.323 -0.075 -6.862 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.120 0.564 -5.918 1.00 0.00 H new ATOM 170 N VAL A 12 8.515 -5.606 -2.224 1.00 0.00 N ATOM 171 CA VAL A 12 7.877 -6.914 -1.886 1.00 0.00 C ATOM 172 C VAL A 12 8.281 -7.995 -2.893 1.00 0.00 C ATOM 173 O VAL A 12 8.339 -7.758 -4.083 1.00 0.00 O ATOM 174 CB VAL A 12 6.365 -6.665 -1.970 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.911 -5.830 -0.773 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.018 -5.924 -3.271 1.00 0.00 C ATOM 0 H VAL A 12 7.884 -4.804 -2.224 1.00 0.00 H new ATOM 0 HA VAL A 12 8.186 -7.263 -0.901 1.00 0.00 H new ATOM 0 HB VAL A 12 5.852 -7.627 -1.960 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.837 -5.656 -0.837 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.138 -6.364 0.150 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.434 -4.874 -0.777 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.942 -5.754 -3.317 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.538 -4.966 -3.294 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.327 -6.525 -4.126 1.00 0.00 H new ATOM 186 N SER A 13 8.545 -9.187 -2.428 1.00 0.00 N ATOM 187 CA SER A 13 8.924 -10.277 -3.368 1.00 0.00 C ATOM 188 C SER A 13 7.791 -10.494 -4.373 1.00 0.00 C ATOM 189 O SER A 13 7.997 -10.986 -5.463 1.00 0.00 O ATOM 190 CB SER A 13 9.111 -11.517 -2.493 1.00 0.00 C ATOM 191 OG SER A 13 10.494 -11.692 -2.213 1.00 0.00 O ATOM 0 H SER A 13 8.514 -9.450 -1.443 1.00 0.00 H new ATOM 0 HA SER A 13 9.827 -10.049 -3.934 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.551 -11.408 -1.564 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.717 -12.397 -3.001 1.00 0.00 H new ATOM 0 HG SER A 13 10.616 -12.485 -1.651 1.00 0.00 H new ATOM 197 N LYS A 14 6.592 -10.120 -4.009 1.00 0.00 N ATOM 198 CA LYS A 14 5.440 -10.290 -4.936 1.00 0.00 C ATOM 199 C LYS A 14 4.275 -9.397 -4.501 1.00 0.00 C ATOM 200 O LYS A 14 4.432 -8.507 -3.689 1.00 0.00 O ATOM 201 CB LYS A 14 5.061 -11.770 -4.835 1.00 0.00 C ATOM 202 CG LYS A 14 4.595 -12.085 -3.411 1.00 0.00 C ATOM 203 CD LYS A 14 4.797 -13.575 -3.128 1.00 0.00 C ATOM 204 CE LYS A 14 5.845 -13.751 -2.027 1.00 0.00 C ATOM 205 NZ LYS A 14 5.893 -15.219 -1.778 1.00 0.00 N ATOM 0 H LYS A 14 6.363 -9.703 -3.107 1.00 0.00 H new ATOM 0 HA LYS A 14 5.687 -10.007 -5.959 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.269 -12.002 -5.547 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.917 -12.393 -5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.156 -11.488 -2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.544 -11.820 -3.294 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.854 -14.028 -2.822 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.118 -14.087 -4.035 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.817 -13.371 -2.342 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.567 -13.206 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.590 -15.422 -1.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.955 -15.550 -1.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.167 -15.711 -2.653 1.00 0.00 H new ATOM 219 N ARG A 15 3.109 -9.623 -5.038 1.00 0.00 N ATOM 220 CA ARG A 15 1.935 -8.783 -4.661 1.00 0.00 C ATOM 221 C ARG A 15 1.401 -9.194 -3.282 1.00 0.00 C ATOM 222 O ARG A 15 2.131 -9.687 -2.446 1.00 0.00 O ATOM 223 CB ARG A 15 0.895 -9.049 -5.752 1.00 0.00 C ATOM 224 CG ARG A 15 0.472 -10.518 -5.710 1.00 0.00 C ATOM 225 CD ARG A 15 0.968 -11.227 -6.971 1.00 0.00 C ATOM 226 NE ARG A 15 0.096 -12.424 -7.110 1.00 0.00 N ATOM 227 CZ ARG A 15 0.533 -13.481 -7.740 1.00 0.00 C ATOM 228 NH1 ARG A 15 1.200 -14.397 -7.093 1.00 0.00 N ATOM 229 NH2 ARG A 15 0.305 -13.620 -9.017 1.00 0.00 N ATOM 0 H ARG A 15 2.917 -10.354 -5.723 1.00 0.00 H new ATOM 0 HA ARG A 15 2.188 -7.725 -4.590 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.027 -8.406 -5.606 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.310 -8.807 -6.731 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.883 -11.001 -4.823 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.613 -10.593 -5.640 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.890 -10.579 -7.844 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.016 -11.511 -6.877 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.844 -12.419 -6.713 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.380 -14.287 -6.095 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.541 -15.223 -7.585 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.215 -12.903 -9.523 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.646 -14.446 -9.509 1.00 0.00 H new ATOM 243 N ILE A 16 0.135 -8.987 -3.039 1.00 0.00 N ATOM 244 CA ILE A 16 -0.445 -9.357 -1.706 1.00 0.00 C ATOM 245 C ILE A 16 -1.887 -9.841 -1.892 1.00 0.00 C ATOM 246 O ILE A 16 -2.509 -9.530 -2.882 1.00 0.00 O ATOM 247 CB ILE A 16 -0.447 -8.068 -0.846 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.640 -7.077 -1.317 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.198 -8.452 0.614 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.747 -5.893 -0.344 1.00 0.00 C ATOM 0 H ILE A 16 -0.525 -8.579 -3.701 1.00 0.00 H new ATOM 0 HA ILE A 16 0.133 -10.151 -1.233 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.414 -7.576 -0.951 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.601 -7.587 -1.385 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.401 -6.714 -2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.197 -7.554 1.231 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.986 -9.124 0.953 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.767 -8.952 0.699 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.518 -5.205 -0.692 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.210 -5.373 -0.297 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.009 -6.260 0.648 1.00 0.00 H new ATOM 262 N PRO A 17 -2.387 -10.570 -0.927 1.00 0.00 N ATOM 263 CA PRO A 17 -3.775 -11.050 -0.995 1.00 0.00 C ATOM 264 C PRO A 17 -4.697 -9.993 -0.380 1.00 0.00 C ATOM 265 O PRO A 17 -4.664 -9.749 0.808 1.00 0.00 O ATOM 266 CB PRO A 17 -3.751 -12.322 -0.162 1.00 0.00 C ATOM 267 CG PRO A 17 -2.599 -12.167 0.783 1.00 0.00 C ATOM 268 CD PRO A 17 -1.730 -11.027 0.297 1.00 0.00 C ATOM 0 HA PRO A 17 -4.138 -11.233 -2.006 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.687 -12.452 0.380 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.624 -13.201 -0.794 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.961 -11.965 1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.021 -13.090 0.831 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.669 -10.229 1.037 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.710 -11.359 0.101 1.00 0.00 H new ATOM 276 N GLU A 18 -5.500 -9.347 -1.184 1.00 0.00 N ATOM 277 CA GLU A 18 -6.413 -8.280 -0.659 1.00 0.00 C ATOM 278 C GLU A 18 -7.109 -8.723 0.635 1.00 0.00 C ATOM 279 O GLU A 18 -7.485 -7.908 1.453 1.00 0.00 O ATOM 280 CB GLU A 18 -7.442 -8.042 -1.769 1.00 0.00 C ATOM 281 CG GLU A 18 -8.030 -9.377 -2.235 1.00 0.00 C ATOM 282 CD GLU A 18 -9.438 -9.150 -2.789 1.00 0.00 C ATOM 283 OE1 GLU A 18 -10.176 -8.387 -2.186 1.00 0.00 O ATOM 284 OE2 GLU A 18 -9.753 -9.742 -3.808 1.00 0.00 O ATOM 0 H GLU A 18 -5.565 -9.511 -2.189 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.860 -7.374 -0.411 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.238 -7.392 -1.405 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.971 -7.530 -2.608 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.393 -9.819 -3.001 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.064 -10.081 -1.404 1.00 0.00 H new ATOM 291 N ASN A 19 -7.280 -10.001 0.836 1.00 0.00 N ATOM 292 CA ASN A 19 -7.945 -10.468 2.087 1.00 0.00 C ATOM 293 C ASN A 19 -7.040 -10.220 3.303 1.00 0.00 C ATOM 294 O ASN A 19 -7.447 -10.394 4.434 1.00 0.00 O ATOM 295 CB ASN A 19 -8.173 -11.967 1.887 1.00 0.00 C ATOM 296 CG ASN A 19 -8.768 -12.566 3.164 1.00 0.00 C ATOM 297 OD1 ASN A 19 -9.348 -11.862 3.964 1.00 0.00 O ATOM 298 ND2 ASN A 19 -8.647 -13.845 3.388 1.00 0.00 N ATOM 0 H ASN A 19 -6.990 -10.738 0.193 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.878 -9.936 2.274 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.846 -12.135 1.046 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.231 -12.460 1.645 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.040 -14.254 4.236 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.159 -14.437 2.715 1.00 0.00 H new ATOM 305 N ARG A 20 -5.812 -9.823 3.082 1.00 0.00 N ATOM 306 CA ARG A 20 -4.887 -9.575 4.221 1.00 0.00 C ATOM 307 C ARG A 20 -4.502 -8.096 4.288 1.00 0.00 C ATOM 308 O ARG A 20 -4.272 -7.551 5.349 1.00 0.00 O ATOM 309 CB ARG A 20 -3.662 -10.424 3.898 1.00 0.00 C ATOM 310 CG ARG A 20 -4.022 -11.906 4.010 1.00 0.00 C ATOM 311 CD ARG A 20 -2.746 -12.727 4.200 1.00 0.00 C ATOM 312 NE ARG A 20 -3.072 -14.075 3.655 1.00 0.00 N ATOM 313 CZ ARG A 20 -2.828 -15.140 4.368 1.00 0.00 C ATOM 314 NH1 ARG A 20 -1.597 -15.449 4.678 1.00 0.00 N ATOM 315 NH2 ARG A 20 -3.811 -15.897 4.770 1.00 0.00 N ATOM 0 H ARG A 20 -5.412 -9.661 2.158 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.334 -9.826 5.183 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.307 -10.201 2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.849 -10.184 4.584 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.698 -12.065 4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.547 -12.233 3.112 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.906 -12.279 3.670 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.466 -12.783 5.252 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.485 -14.165 2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.828 -14.858 4.363 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.405 -16.281 5.235 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.772 -15.657 4.527 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.619 -16.729 5.327 1.00 0.00 H new ATOM 329 N VAL A 21 -4.418 -7.447 3.162 1.00 0.00 N ATOM 330 CA VAL A 21 -4.033 -6.004 3.160 1.00 0.00 C ATOM 331 C VAL A 21 -5.145 -5.152 3.773 1.00 0.00 C ATOM 332 O VAL A 21 -6.310 -5.488 3.705 1.00 0.00 O ATOM 333 CB VAL A 21 -3.846 -5.636 1.690 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.336 -4.197 1.590 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.829 -6.581 1.045 1.00 0.00 C ATOM 0 H VAL A 21 -4.598 -7.850 2.243 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.131 -5.828 3.746 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.800 -5.726 1.171 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.201 -3.931 0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.060 -3.522 2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.383 -4.112 2.111 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.699 -6.314 -0.004 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.873 -6.495 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.189 -7.607 1.117 1.00 0.00 H new ATOM 345 N VAL A 22 -4.791 -4.047 4.373 1.00 0.00 N ATOM 346 CA VAL A 22 -5.820 -3.171 4.987 1.00 0.00 C ATOM 347 C VAL A 22 -5.715 -1.753 4.431 1.00 0.00 C ATOM 348 O VAL A 22 -6.703 -1.076 4.231 1.00 0.00 O ATOM 349 CB VAL A 22 -5.501 -3.165 6.481 1.00 0.00 C ATOM 350 CG1 VAL A 22 -5.773 -4.541 7.069 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.031 -2.804 6.721 1.00 0.00 C ATOM 0 H VAL A 22 -3.830 -3.716 4.462 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.829 -3.527 4.779 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.134 -2.420 6.962 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.544 -4.533 8.135 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.823 -4.797 6.925 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.147 -5.280 6.569 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.826 -2.806 7.792 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.391 -3.536 6.228 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.829 -1.813 6.314 1.00 0.00 H new ATOM 361 N SER A 23 -4.520 -1.295 4.205 1.00 0.00 N ATOM 362 CA SER A 23 -4.334 0.085 3.688 1.00 0.00 C ATOM 363 C SER A 23 -2.860 0.308 3.345 1.00 0.00 C ATOM 364 O SER A 23 -1.984 -0.289 3.937 1.00 0.00 O ATOM 365 CB SER A 23 -4.762 0.972 4.850 1.00 0.00 C ATOM 366 OG SER A 23 -4.671 2.337 4.465 1.00 0.00 O ATOM 0 H SER A 23 -3.659 -1.820 4.357 1.00 0.00 H new ATOM 0 HA SER A 23 -4.904 0.290 2.782 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.784 0.734 5.145 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.128 0.785 5.717 1.00 0.00 H new ATOM 0 HG SER A 23 -4.948 2.907 5.213 1.00 0.00 H new ATOM 372 N TYR A 24 -2.575 1.138 2.379 1.00 0.00 N ATOM 373 CA TYR A 24 -1.159 1.354 1.997 1.00 0.00 C ATOM 374 C TYR A 24 -0.625 2.710 2.481 1.00 0.00 C ATOM 375 O TYR A 24 -1.296 3.460 3.162 1.00 0.00 O ATOM 376 CB TYR A 24 -1.177 1.306 0.469 1.00 0.00 C ATOM 377 CG TYR A 24 -1.889 2.528 -0.069 1.00 0.00 C ATOM 378 CD1 TYR A 24 -1.193 3.737 -0.202 1.00 0.00 C ATOM 379 CD2 TYR A 24 -3.239 2.456 -0.424 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.848 4.873 -0.691 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.895 3.593 -0.910 1.00 0.00 C ATOM 382 CZ TYR A 24 -3.201 4.802 -1.044 1.00 0.00 C ATOM 383 OH TYR A 24 -3.849 5.922 -1.522 1.00 0.00 O ATOM 0 H TYR A 24 -3.260 1.671 1.843 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.505 0.608 2.448 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.158 1.268 0.084 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.680 0.401 0.129 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.150 3.792 0.073 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.775 1.524 -0.323 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -1.310 5.804 -0.796 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.939 3.538 -1.182 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.783 5.700 -1.720 1.00 0.00 H new ATOM 393 N GLN A 25 0.580 3.020 2.090 1.00 0.00 N ATOM 394 CA GLN A 25 1.208 4.318 2.460 1.00 0.00 C ATOM 395 C GLN A 25 2.090 4.771 1.296 1.00 0.00 C ATOM 396 O GLN A 25 2.924 4.025 0.821 1.00 0.00 O ATOM 397 CB GLN A 25 2.057 4.026 3.695 1.00 0.00 C ATOM 398 CG GLN A 25 1.945 5.189 4.679 1.00 0.00 C ATOM 399 CD GLN A 25 2.440 6.473 4.007 1.00 0.00 C ATOM 400 OE1 GLN A 25 1.693 7.419 3.855 1.00 0.00 O ATOM 401 NE2 GLN A 25 3.677 6.546 3.597 1.00 0.00 N ATOM 0 H GLN A 25 1.168 2.414 1.517 1.00 0.00 H new ATOM 0 HA GLN A 25 0.480 5.103 2.666 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.724 3.102 4.168 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.098 3.879 3.407 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.911 5.309 5.001 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.535 4.982 5.572 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.304 5.752 3.725 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.016 7.397 3.149 1.00 0.00 H new ATOM 410 N LEU A 26 1.905 5.965 0.809 1.00 0.00 N ATOM 411 CA LEU A 26 2.730 6.415 -0.346 1.00 0.00 C ATOM 412 C LEU A 26 3.942 7.228 0.114 1.00 0.00 C ATOM 413 O LEU A 26 3.816 8.251 0.758 1.00 0.00 O ATOM 414 CB LEU A 26 1.792 7.273 -1.199 1.00 0.00 C ATOM 415 CG LEU A 26 1.070 6.384 -2.216 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.140 7.244 -3.073 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.097 5.693 -3.114 1.00 0.00 C ATOM 0 H LEU A 26 1.226 6.643 1.156 1.00 0.00 H new ATOM 0 HA LEU A 26 3.132 5.568 -0.903 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.066 7.780 -0.563 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.359 8.048 -1.715 1.00 0.00 H new ATOM 0 HG LEU A 26 0.486 5.630 -1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.375 6.613 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.594 7.735 -2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.725 7.998 -3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.581 5.061 -3.837 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.683 6.445 -3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.760 5.080 -2.504 1.00 0.00 H new ATOM 429 N SER A 27 5.116 6.772 -0.230 1.00 0.00 N ATOM 430 CA SER A 27 6.353 7.504 0.163 1.00 0.00 C ATOM 431 C SER A 27 6.795 8.429 -0.974 1.00 0.00 C ATOM 432 O SER A 27 6.026 8.746 -1.861 1.00 0.00 O ATOM 433 CB SER A 27 7.397 6.414 0.408 1.00 0.00 C ATOM 434 OG SER A 27 7.452 5.553 -0.721 1.00 0.00 O ATOM 0 H SER A 27 5.272 5.920 -0.769 1.00 0.00 H new ATOM 0 HA SER A 27 6.206 8.129 1.044 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.374 6.864 0.585 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.142 5.845 1.302 1.00 0.00 H new ATOM 0 HG SER A 27 6.741 4.881 -0.655 1.00 0.00 H new ATOM 561 N GLY A 36 8.149 4.052 -4.022 1.00 0.00 N ATOM 562 CA GLY A 36 7.197 2.908 -4.098 1.00 0.00 C ATOM 563 C GLY A 36 6.132 3.089 -3.018 1.00 0.00 C ATOM 564 O GLY A 36 6.217 3.993 -2.211 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.733 2.866 -5.084 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.725 1.966 -3.954 1.00 0.00 H new ATOM 568 N VAL A 37 5.132 2.249 -2.982 1.00 0.00 N ATOM 569 CA VAL A 37 4.090 2.409 -1.932 1.00 0.00 C ATOM 570 C VAL A 37 4.343 1.411 -0.804 1.00 0.00 C ATOM 571 O VAL A 37 5.201 0.558 -0.900 1.00 0.00 O ATOM 572 CB VAL A 37 2.748 2.116 -2.611 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.617 2.585 -1.698 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.656 2.865 -3.942 1.00 0.00 C ATOM 0 H VAL A 37 4.994 1.470 -3.626 1.00 0.00 H new ATOM 0 HA VAL A 37 4.100 3.410 -1.501 1.00 0.00 H new ATOM 0 HB VAL A 37 2.666 1.045 -2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.657 2.381 -2.173 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.672 2.053 -0.748 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.713 3.656 -1.521 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.698 2.649 -4.415 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.739 3.937 -3.763 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.465 2.543 -4.597 1.00 0.00 H new ATOM 584 N ILE A 38 3.603 1.507 0.261 1.00 0.00 N ATOM 585 CA ILE A 38 3.798 0.558 1.390 1.00 0.00 C ATOM 586 C ILE A 38 2.453 -0.038 1.783 1.00 0.00 C ATOM 587 O ILE A 38 1.556 0.673 2.178 1.00 0.00 O ATOM 588 CB ILE A 38 4.350 1.402 2.533 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.714 1.971 2.136 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.491 0.530 3.780 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.526 3.364 1.531 1.00 0.00 C ATOM 0 H ILE A 38 2.870 2.202 0.400 1.00 0.00 H new ATOM 0 HA ILE A 38 4.467 -0.263 1.134 1.00 0.00 H new ATOM 0 HB ILE A 38 3.669 2.226 2.745 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.365 2.026 3.008 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.200 1.312 1.416 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.886 1.129 4.600 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.515 0.132 4.058 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.173 -0.294 3.572 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.496 3.771 1.247 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.890 3.295 0.649 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.058 4.019 2.265 1.00 0.00 H new ATOM 603 N PHE A 39 2.295 -1.329 1.679 1.00 0.00 N ATOM 604 CA PHE A 39 0.986 -1.928 2.049 1.00 0.00 C ATOM 605 C PHE A 39 1.091 -2.717 3.349 1.00 0.00 C ATOM 606 O PHE A 39 1.827 -3.677 3.455 1.00 0.00 O ATOM 607 CB PHE A 39 0.610 -2.843 0.883 1.00 0.00 C ATOM 608 CG PHE A 39 -0.001 -2.006 -0.211 1.00 0.00 C ATOM 609 CD1 PHE A 39 0.798 -1.125 -0.946 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.369 -2.105 -0.483 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.229 -0.345 -1.958 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.938 -1.324 -1.493 1.00 0.00 C ATOM 613 CZ PHE A 39 -1.140 -0.442 -2.230 1.00 0.00 C ATOM 0 H PHE A 39 3.006 -1.986 1.358 1.00 0.00 H new ATOM 0 HA PHE A 39 0.230 -1.162 2.219 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.493 -3.364 0.512 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.095 -3.606 1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.854 -1.047 -0.732 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.986 -2.784 0.087 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.846 0.332 -2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.994 -1.401 -1.705 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.581 0.163 -3.008 1.00 0.00 H new ATOM 623 N THR A 40 0.346 -2.312 4.337 1.00 0.00 N ATOM 624 CA THR A 40 0.377 -3.025 5.638 1.00 0.00 C ATOM 625 C THR A 40 -0.615 -4.191 5.614 1.00 0.00 C ATOM 626 O THR A 40 -1.687 -4.098 5.054 1.00 0.00 O ATOM 627 CB THR A 40 -0.048 -1.970 6.670 1.00 0.00 C ATOM 628 OG1 THR A 40 1.007 -1.035 6.848 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.368 -2.643 8.007 1.00 0.00 C ATOM 0 H THR A 40 -0.286 -1.513 4.297 1.00 0.00 H new ATOM 0 HA THR A 40 1.356 -3.445 5.866 1.00 0.00 H new ATOM 0 HB THR A 40 -0.939 -1.455 6.311 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.738 -0.359 7.505 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.668 -1.887 8.732 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.180 -3.357 7.870 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.516 -3.165 8.372 1.00 0.00 H new ATOM 637 N THR A 41 -0.264 -5.285 6.223 1.00 0.00 N ATOM 638 CA THR A 41 -1.188 -6.450 6.245 1.00 0.00 C ATOM 639 C THR A 41 -2.026 -6.431 7.525 1.00 0.00 C ATOM 640 O THR A 41 -1.705 -5.752 8.481 1.00 0.00 O ATOM 641 CB THR A 41 -0.289 -7.685 6.228 1.00 0.00 C ATOM 642 OG1 THR A 41 0.909 -7.398 5.517 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.023 -8.842 5.551 1.00 0.00 C ATOM 0 H THR A 41 0.623 -5.424 6.707 1.00 0.00 H new ATOM 0 HA THR A 41 -1.877 -6.437 5.401 1.00 0.00 H new ATOM 0 HB THR A 41 -0.040 -7.963 7.252 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.483 -8.192 5.510 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.381 -9.723 5.539 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.936 -9.066 6.102 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.276 -8.564 4.528 1.00 0.00 H new ATOM 651 N LYS A 42 -3.097 -7.173 7.552 1.00 0.00 N ATOM 652 CA LYS A 42 -3.953 -7.202 8.772 1.00 0.00 C ATOM 653 C LYS A 42 -3.169 -7.780 9.954 1.00 0.00 C ATOM 654 O LYS A 42 -3.502 -7.557 11.101 1.00 0.00 O ATOM 655 CB LYS A 42 -5.126 -8.111 8.406 1.00 0.00 C ATOM 656 CG LYS A 42 -6.442 -7.407 8.741 1.00 0.00 C ATOM 657 CD LYS A 42 -7.415 -8.418 9.352 1.00 0.00 C ATOM 658 CE LYS A 42 -8.770 -7.747 9.589 1.00 0.00 C ATOM 659 NZ LYS A 42 -9.776 -8.787 9.234 1.00 0.00 N ATOM 0 H LYS A 42 -3.417 -7.761 6.783 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.286 -6.208 9.071 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -5.092 -8.356 7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.055 -9.051 8.952 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.263 -6.589 9.439 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -6.873 -6.969 7.841 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.533 -9.273 8.686 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.017 -8.799 10.293 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.878 -7.429 10.626 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.885 -6.858 8.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.734 -8.404 9.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.652 -9.065 8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.646 -9.619 9.845 1.00 0.00 H new ATOM 673 N LYS A 43 -2.128 -8.521 9.684 1.00 0.00 N ATOM 674 CA LYS A 43 -1.321 -9.112 10.792 1.00 0.00 C ATOM 675 C LYS A 43 -0.382 -8.062 11.400 1.00 0.00 C ATOM 676 O LYS A 43 0.385 -8.353 12.297 1.00 0.00 O ATOM 677 CB LYS A 43 -0.517 -10.235 10.138 1.00 0.00 C ATOM 678 CG LYS A 43 -0.831 -11.561 10.835 1.00 0.00 C ATOM 679 CD LYS A 43 -0.143 -11.594 12.200 1.00 0.00 C ATOM 680 CE LYS A 43 -0.660 -12.789 13.005 1.00 0.00 C ATOM 681 NZ LYS A 43 -2.048 -12.417 13.398 1.00 0.00 N ATOM 0 H LYS A 43 -1.801 -8.743 8.744 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.949 -9.475 11.606 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.762 -10.302 9.078 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.549 -10.020 10.206 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.908 -11.675 10.956 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.489 -12.396 10.223 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.937 -11.668 12.073 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.338 -10.667 12.740 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.650 -13.701 12.408 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.038 -12.974 13.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.129 -12.423 14.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.267 -11.466 13.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.718 -13.102 12.994 1.00 0.00 H new ATOM 695 N GLY A 44 -0.430 -6.843 10.926 1.00 0.00 N ATOM 696 CA GLY A 44 0.461 -5.789 11.488 1.00 0.00 C ATOM 697 C GLY A 44 1.777 -5.737 10.701 1.00 0.00 C ATOM 698 O GLY A 44 2.704 -5.051 11.083 1.00 0.00 O ATOM 0 H GLY A 44 -1.048 -6.534 10.175 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.036 -4.820 11.444 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.664 -5.996 12.539 1.00 0.00 H new ATOM 702 N GLN A 45 1.869 -6.446 9.608 1.00 0.00 N ATOM 703 CA GLN A 45 3.130 -6.418 8.814 1.00 0.00 C ATOM 704 C GLN A 45 3.195 -5.138 7.977 1.00 0.00 C ATOM 705 O GLN A 45 2.257 -4.369 7.930 1.00 0.00 O ATOM 706 CB GLN A 45 3.055 -7.647 7.909 1.00 0.00 C ATOM 707 CG GLN A 45 4.130 -8.653 8.323 1.00 0.00 C ATOM 708 CD GLN A 45 4.406 -9.614 7.165 1.00 0.00 C ATOM 709 OE1 GLN A 45 4.164 -10.799 7.272 1.00 0.00 O ATOM 710 NE2 GLN A 45 4.903 -9.147 6.051 1.00 0.00 N ATOM 0 H GLN A 45 1.130 -7.040 9.233 1.00 0.00 H new ATOM 0 HA GLN A 45 4.018 -6.432 9.446 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.068 -8.104 7.980 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.197 -7.355 6.869 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.045 -8.129 8.600 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.803 -9.210 9.201 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.106 -8.152 5.961 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.088 -9.778 5.271 1.00 0.00 H new ATOM 719 N GLN A 46 4.293 -4.904 7.313 1.00 0.00 N ATOM 720 CA GLN A 46 4.413 -3.673 6.481 1.00 0.00 C ATOM 721 C GLN A 46 5.334 -3.934 5.287 1.00 0.00 C ATOM 722 O GLN A 46 6.542 -3.863 5.397 1.00 0.00 O ATOM 723 CB GLN A 46 5.017 -2.621 7.412 1.00 0.00 C ATOM 724 CG GLN A 46 3.918 -2.040 8.304 1.00 0.00 C ATOM 725 CD GLN A 46 4.457 -0.817 9.048 1.00 0.00 C ATOM 726 OE1 GLN A 46 5.577 -0.821 9.519 1.00 0.00 O ATOM 727 NE2 GLN A 46 3.701 0.240 9.176 1.00 0.00 N ATOM 0 H GLN A 46 5.112 -5.512 7.310 1.00 0.00 H new ATOM 0 HA GLN A 46 3.454 -3.350 6.076 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.799 -3.068 8.025 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.484 -1.828 6.828 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.055 -1.760 7.700 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.578 -2.792 9.017 1.00 0.00 H new ATOM 0 HE21 GLN A 46 2.761 0.245 8.781 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.051 1.060 9.671 1.00 0.00 H new ATOM 736 N SER A 47 4.773 -4.241 4.151 1.00 0.00 N ATOM 737 CA SER A 47 5.616 -4.515 2.953 1.00 0.00 C ATOM 738 C SER A 47 5.560 -3.332 1.982 1.00 0.00 C ATOM 739 O SER A 47 4.624 -2.557 1.985 1.00 0.00 O ATOM 740 CB SER A 47 5.000 -5.759 2.317 1.00 0.00 C ATOM 741 OG SER A 47 6.011 -6.738 2.127 1.00 0.00 O ATOM 0 H SER A 47 3.767 -4.314 4.000 1.00 0.00 H new ATOM 0 HA SER A 47 6.665 -4.663 3.210 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.210 -6.155 2.955 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.541 -5.504 1.362 1.00 0.00 H new ATOM 0 HG SER A 47 5.598 -7.589 1.872 1.00 0.00 H new ATOM 747 N CYS A 48 6.555 -3.191 1.150 1.00 0.00 N ATOM 748 CA CYS A 48 6.561 -2.063 0.175 1.00 0.00 C ATOM 749 C CYS A 48 5.905 -2.495 -1.137 1.00 0.00 C ATOM 750 O CYS A 48 6.361 -3.405 -1.796 1.00 0.00 O ATOM 751 CB CYS A 48 8.039 -1.744 -0.047 1.00 0.00 C ATOM 752 SG CYS A 48 8.806 -1.309 1.532 1.00 0.00 S ATOM 0 H CYS A 48 7.365 -3.809 1.103 1.00 0.00 H new ATOM 0 HA CYS A 48 6.005 -1.199 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.546 -2.604 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.142 -0.920 -0.753 1.00 0.00 H new ATOM 0 HG CYS A 48 10.064 -1.040 1.344 1.00 0.00 H new ATOM 757 N GLY A 49 4.842 -1.843 -1.528 1.00 0.00 N ATOM 758 CA GLY A 49 4.171 -2.218 -2.799 1.00 0.00 C ATOM 759 C GLY A 49 4.674 -1.321 -3.918 1.00 0.00 C ATOM 760 O GLY A 49 4.846 -0.133 -3.747 1.00 0.00 O ATOM 0 H GLY A 49 4.413 -1.069 -1.021 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.374 -3.262 -3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.090 -2.119 -2.696 1.00 0.00 H new ATOM 764 N ASP A 50 4.910 -1.879 -5.061 1.00 0.00 N ATOM 765 CA ASP A 50 5.405 -1.056 -6.199 1.00 0.00 C ATOM 766 C ASP A 50 4.217 -0.523 -7.010 1.00 0.00 C ATOM 767 O ASP A 50 3.291 -1.257 -7.293 1.00 0.00 O ATOM 768 CB ASP A 50 6.258 -2.008 -7.041 1.00 0.00 C ATOM 769 CG ASP A 50 7.031 -1.204 -8.089 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.417 -0.374 -8.738 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.222 -1.431 -8.221 1.00 0.00 O ATOM 0 H ASP A 50 4.783 -2.871 -5.263 1.00 0.00 H new ATOM 0 HA ASP A 50 5.980 -0.190 -5.870 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.951 -2.555 -6.402 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.623 -2.748 -7.529 1.00 0.00 H new ATOM 776 N PRO A 51 4.275 0.739 -7.363 1.00 0.00 N ATOM 777 CA PRO A 51 3.177 1.351 -8.146 1.00 0.00 C ATOM 778 C PRO A 51 3.145 0.756 -9.555 1.00 0.00 C ATOM 779 O PRO A 51 2.124 0.750 -10.214 1.00 0.00 O ATOM 780 CB PRO A 51 3.536 2.836 -8.173 1.00 0.00 C ATOM 781 CG PRO A 51 5.014 2.872 -7.964 1.00 0.00 C ATOM 782 CD PRO A 51 5.348 1.704 -7.076 1.00 0.00 C ATOM 0 HA PRO A 51 2.188 1.175 -7.722 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.259 3.293 -9.123 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.012 3.385 -7.390 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.542 2.800 -8.915 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.318 3.811 -7.501 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.331 1.292 -7.306 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.361 1.990 -6.024 1.00 0.00 H new ATOM 790 N LYS A 52 4.252 0.240 -10.014 1.00 0.00 N ATOM 791 CA LYS A 52 4.273 -0.372 -11.371 1.00 0.00 C ATOM 792 C LYS A 52 3.421 -1.640 -11.362 1.00 0.00 C ATOM 793 O LYS A 52 2.864 -2.036 -12.366 1.00 0.00 O ATOM 794 CB LYS A 52 5.742 -0.708 -11.638 1.00 0.00 C ATOM 795 CG LYS A 52 6.498 0.573 -11.991 1.00 0.00 C ATOM 796 CD LYS A 52 8.003 0.337 -11.846 1.00 0.00 C ATOM 797 CE LYS A 52 8.715 0.785 -13.126 1.00 0.00 C ATOM 798 NZ LYS A 52 9.613 1.894 -12.696 1.00 0.00 N ATOM 0 H LYS A 52 5.139 0.216 -9.510 1.00 0.00 H new ATOM 0 HA LYS A 52 3.872 0.289 -12.140 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.186 -1.175 -10.759 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.820 -1.426 -12.454 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.264 0.876 -13.011 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.182 1.386 -11.337 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.388 0.891 -10.990 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.200 -0.718 -11.658 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.282 -0.033 -13.570 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.002 1.123 -13.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.137 2.255 -13.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.044 2.661 -12.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.285 1.541 -11.985 1.00 0.00 H new ATOM 812 N GLN A 53 3.310 -2.273 -10.226 1.00 0.00 N ATOM 813 CA GLN A 53 2.486 -3.511 -10.136 1.00 0.00 C ATOM 814 C GLN A 53 1.001 -3.148 -10.215 1.00 0.00 C ATOM 815 O GLN A 53 0.616 -2.021 -9.975 1.00 0.00 O ATOM 816 CB GLN A 53 2.826 -4.114 -8.772 1.00 0.00 C ATOM 817 CG GLN A 53 4.125 -4.914 -8.876 1.00 0.00 C ATOM 818 CD GLN A 53 3.941 -6.061 -9.872 1.00 0.00 C ATOM 819 OE1 GLN A 53 4.351 -5.963 -11.011 1.00 0.00 O ATOM 820 NE2 GLN A 53 3.339 -7.152 -9.488 1.00 0.00 N ATOM 0 H GLN A 53 3.756 -1.985 -9.355 1.00 0.00 H new ATOM 0 HA GLN A 53 2.688 -4.211 -10.946 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.932 -3.323 -8.029 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.015 -4.760 -8.436 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.939 -4.265 -9.199 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.401 -5.308 -7.898 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.995 -7.235 -8.532 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.213 -7.923 -10.144 1.00 0.00 H new ATOM 829 N GLU A 54 0.166 -4.088 -10.560 1.00 0.00 N ATOM 830 CA GLU A 54 -1.291 -3.783 -10.666 1.00 0.00 C ATOM 831 C GLU A 54 -2.010 -4.035 -9.335 1.00 0.00 C ATOM 832 O GLU A 54 -3.125 -3.592 -9.146 1.00 0.00 O ATOM 833 CB GLU A 54 -1.816 -4.733 -11.744 1.00 0.00 C ATOM 834 CG GLU A 54 -1.221 -4.354 -13.101 1.00 0.00 C ATOM 835 CD GLU A 54 -0.189 -5.404 -13.519 1.00 0.00 C ATOM 836 OE1 GLU A 54 0.667 -5.719 -12.709 1.00 0.00 O ATOM 837 OE2 GLU A 54 -0.274 -5.877 -14.640 1.00 0.00 O ATOM 0 H GLU A 54 0.426 -5.051 -10.773 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.465 -2.736 -10.914 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.553 -5.761 -11.495 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.904 -4.684 -11.787 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.010 -4.287 -13.850 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.752 -3.372 -13.043 1.00 0.00 H new ATOM 844 N TRP A 55 -1.400 -4.731 -8.407 1.00 0.00 N ATOM 845 CA TRP A 55 -2.096 -4.972 -7.114 1.00 0.00 C ATOM 846 C TRP A 55 -1.997 -3.725 -6.240 1.00 0.00 C ATOM 847 O TRP A 55 -2.909 -3.419 -5.496 1.00 0.00 O ATOM 848 CB TRP A 55 -1.437 -6.207 -6.495 1.00 0.00 C ATOM 849 CG TRP A 55 -0.028 -5.942 -6.085 1.00 0.00 C ATOM 850 CD1 TRP A 55 1.070 -6.297 -6.794 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.458 -5.315 -4.867 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.196 -5.927 -6.083 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.870 -5.318 -4.895 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.181 -4.747 -3.753 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.622 -4.788 -3.859 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.575 -4.207 -2.703 1.00 0.00 C ATOM 857 CH2 TRP A 55 1.977 -4.229 -2.755 1.00 0.00 C ATOM 0 H TRP A 55 -0.467 -5.135 -8.489 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.162 -5.163 -7.234 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.013 -6.528 -5.627 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.458 -7.027 -7.213 1.00 0.00 H new ATOM 0 HD1 TRP A 55 1.066 -6.788 -7.756 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.152 -6.086 -6.401 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.260 -4.726 -3.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.701 -4.807 -3.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.076 -3.772 -1.850 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.555 -3.814 -1.943 1.00 0.00 H new ATOM 868 N VAL A 56 -0.946 -2.951 -6.367 1.00 0.00 N ATOM 869 CA VAL A 56 -0.899 -1.691 -5.580 1.00 0.00 C ATOM 870 C VAL A 56 -1.966 -0.786 -6.177 1.00 0.00 C ATOM 871 O VAL A 56 -2.841 -0.302 -5.501 1.00 0.00 O ATOM 872 CB VAL A 56 0.489 -1.071 -5.778 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.544 0.270 -5.037 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.564 -1.995 -5.212 1.00 0.00 C ATOM 0 H VAL A 56 -0.141 -3.134 -6.966 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.074 -1.845 -4.515 1.00 0.00 H new ATOM 0 HB VAL A 56 0.668 -0.925 -6.843 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.528 0.720 -5.171 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.218 0.938 -5.437 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.362 0.107 -3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.545 -1.544 -5.359 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.390 -2.146 -4.147 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.526 -2.955 -5.726 1.00 0.00 H new ATOM 884 N GLN A 57 -1.907 -0.599 -7.470 1.00 0.00 N ATOM 885 CA GLN A 57 -2.924 0.240 -8.162 1.00 0.00 C ATOM 886 C GLN A 57 -4.318 -0.351 -7.935 1.00 0.00 C ATOM 887 O GLN A 57 -5.245 0.343 -7.571 1.00 0.00 O ATOM 888 CB GLN A 57 -2.544 0.171 -9.646 1.00 0.00 C ATOM 889 CG GLN A 57 -2.290 1.584 -10.177 1.00 0.00 C ATOM 890 CD GLN A 57 -3.156 1.828 -11.416 1.00 0.00 C ATOM 891 OE1 GLN A 57 -4.176 2.483 -11.338 1.00 0.00 O ATOM 892 NE2 GLN A 57 -2.787 1.328 -12.562 1.00 0.00 N ATOM 0 H GLN A 57 -1.191 -0.996 -8.079 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.945 1.266 -7.796 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.653 -0.443 -9.775 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.343 -0.304 -10.215 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.522 2.320 -9.407 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.236 1.706 -10.427 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -1.930 0.778 -12.626 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.355 1.487 -13.394 1.00 0.00 H new ATOM 901 N ARG A 58 -4.470 -1.636 -8.135 1.00 0.00 N ATOM 902 CA ARG A 58 -5.803 -2.277 -7.916 1.00 0.00 C ATOM 903 C ARG A 58 -6.321 -1.901 -6.526 1.00 0.00 C ATOM 904 O ARG A 58 -7.464 -1.526 -6.356 1.00 0.00 O ATOM 905 CB ARG A 58 -5.541 -3.783 -8.012 1.00 0.00 C ATOM 906 CG ARG A 58 -6.808 -4.554 -7.628 1.00 0.00 C ATOM 907 CD ARG A 58 -6.498 -6.052 -7.561 1.00 0.00 C ATOM 908 NE ARG A 58 -7.634 -6.710 -8.267 1.00 0.00 N ATOM 909 CZ ARG A 58 -7.888 -7.974 -8.060 1.00 0.00 C ATOM 910 NH1 ARG A 58 -6.925 -8.853 -8.120 1.00 0.00 N ATOM 911 NH2 ARG A 58 -9.107 -8.360 -7.798 1.00 0.00 N ATOM 0 H ARG A 58 -3.730 -2.268 -8.440 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.553 -1.957 -8.640 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.238 -4.045 -9.026 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.720 -4.062 -7.351 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.179 -4.206 -6.664 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.595 -4.368 -8.359 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.547 -6.281 -8.043 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.423 -6.394 -6.529 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.213 -6.173 -8.912 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.973 -8.553 -8.329 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.125 -9.840 -7.958 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.861 -7.674 -7.755 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -9.306 -9.347 -7.636 1.00 0.00 H new ATOM 925 N TYR A 59 -5.474 -1.977 -5.536 1.00 0.00 N ATOM 926 CA TYR A 59 -5.899 -1.601 -4.159 1.00 0.00 C ATOM 927 C TYR A 59 -6.058 -0.079 -4.088 1.00 0.00 C ATOM 928 O TYR A 59 -7.054 0.440 -3.627 1.00 0.00 O ATOM 929 CB TYR A 59 -4.750 -2.056 -3.247 1.00 0.00 C ATOM 930 CG TYR A 59 -4.533 -3.565 -3.312 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.362 -4.397 -4.089 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.487 -4.134 -2.567 1.00 0.00 C ATOM 933 CE1 TYR A 59 -5.135 -5.779 -4.115 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.269 -5.517 -2.595 1.00 0.00 C ATOM 935 CZ TYR A 59 -4.095 -6.335 -3.369 1.00 0.00 C ATOM 936 OH TYR A 59 -3.889 -7.694 -3.398 1.00 0.00 O ATOM 0 H TYR A 59 -4.505 -2.284 -5.622 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.847 -2.054 -3.869 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.832 -1.545 -3.537 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.966 -1.765 -2.219 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.171 -3.970 -4.664 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.847 -3.501 -1.969 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.767 -6.417 -4.715 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.464 -5.950 -2.020 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.971 -7.892 -3.118 1.00 0.00 H new ATOM 946 N MET A 60 -5.072 0.626 -4.564 1.00 0.00 N ATOM 947 CA MET A 60 -5.119 2.118 -4.565 1.00 0.00 C ATOM 948 C MET A 60 -6.423 2.599 -5.208 1.00 0.00 C ATOM 949 O MET A 60 -7.013 3.576 -4.788 1.00 0.00 O ATOM 950 CB MET A 60 -3.914 2.526 -5.410 1.00 0.00 C ATOM 951 CG MET A 60 -2.626 2.169 -4.662 1.00 0.00 C ATOM 952 SD MET A 60 -2.099 3.568 -3.649 1.00 0.00 S ATOM 953 CE MET A 60 -1.901 4.739 -5.006 1.00 0.00 C ATOM 0 H MET A 60 -4.221 0.227 -4.959 1.00 0.00 H new ATOM 0 HA MET A 60 -5.087 2.548 -3.564 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.942 2.017 -6.373 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.945 3.596 -5.614 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.791 1.294 -4.033 1.00 0.00 H new ATOM 0 HG3 MET A 60 -1.842 1.907 -5.373 1.00 0.00 H new ATOM 0 HE1 MET A 60 -0.851 5.018 -5.095 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.234 4.278 -5.936 1.00 0.00 H new ATOM 0 HE3 MET A 60 -2.498 5.630 -4.808 1.00 0.00 H new ATOM 963 N LYS A 61 -6.874 1.919 -6.228 1.00 0.00 N ATOM 964 CA LYS A 61 -8.138 2.330 -6.906 1.00 0.00 C ATOM 965 C LYS A 61 -9.320 2.237 -5.938 1.00 0.00 C ATOM 966 O LYS A 61 -10.087 3.168 -5.788 1.00 0.00 O ATOM 967 CB LYS A 61 -8.310 1.341 -8.057 1.00 0.00 C ATOM 968 CG LYS A 61 -9.413 1.835 -8.995 1.00 0.00 C ATOM 969 CD LYS A 61 -8.893 3.024 -9.805 1.00 0.00 C ATOM 970 CE LYS A 61 -10.028 4.026 -10.030 1.00 0.00 C ATOM 971 NZ LYS A 61 -9.536 4.921 -11.115 1.00 0.00 N ATOM 0 H LYS A 61 -6.421 1.095 -6.622 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.098 3.362 -7.255 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.373 1.237 -8.604 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.564 0.355 -7.668 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.724 1.033 -9.664 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -10.291 2.128 -8.420 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.069 3.504 -9.277 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.501 2.681 -10.763 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.949 3.521 -10.321 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.245 4.588 -9.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.259 5.638 -11.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.662 5.392 -10.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.344 4.359 -11.968 1.00 0.00 H new ATOM 985 N ASN A 62 -9.477 1.123 -5.277 1.00 0.00 N ATOM 986 CA ASN A 62 -10.612 0.981 -4.321 1.00 0.00 C ATOM 987 C ASN A 62 -10.323 1.779 -3.049 1.00 0.00 C ATOM 988 O ASN A 62 -11.213 2.330 -2.429 1.00 0.00 O ATOM 989 CB ASN A 62 -10.690 -0.515 -4.015 1.00 0.00 C ATOM 990 CG ASN A 62 -12.123 -1.008 -4.227 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.758 -0.666 -5.205 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.665 -1.804 -3.344 1.00 0.00 N ATOM 0 H ASN A 62 -8.870 0.307 -5.357 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.550 1.358 -4.729 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -10.006 -1.065 -4.662 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -10.378 -0.703 -2.988 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.620 -2.137 -3.476 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -12.133 -2.092 -2.523 1.00 0.00 H new