USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 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 21 ASN : amide:sc= -1.1 K(o=-1.1,f=-9.4!) USER MOD Single : A 25 GLN : amide:sc= -1.29! K(o=-1.3!,f=-0.031) USER MOD Single : A 26 HIS : no HD1:sc= 0.184 K(o=0.18,f=-3.5!) USER MOD Single : A 27 SER OG : rot 59:sc= 1.28 USER MOD Single : A 43 HIS : no HE2:sc= -2.44! C(o=-2.4!,f=-2.2!) USER MOD Single : A 47 SER OG : rot 180:sc= 0.0176 USER MOD Single : A 51 CYS SG : rot 108:sc= 0.966 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 176:sc= 1.26 (180deg=1.22) USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 15 7.942 28.266 -16.961 1.00 10.03 N ATOM 187 CA ALA A 15 9.313 28.064 -17.405 1.00 40.42 C ATOM 188 C ALA A 15 9.875 26.782 -16.799 1.00 10.11 C ATOM 189 O ALA A 15 9.221 26.138 -15.981 1.00 53.33 O ATOM 190 CB ALA A 15 10.177 29.263 -17.031 1.00 42.14 C ATOM 0 HA ALA A 15 9.321 27.967 -18.491 1.00 40.42 H new ATOM 0 HB1 ALA A 15 11.199 29.095 -17.371 1.00 42.14 H new ATOM 0 HB2 ALA A 15 9.780 30.160 -17.506 1.00 42.14 H new ATOM 0 HB3 ALA A 15 10.171 29.392 -15.949 1.00 42.14 H new ATOM 196 N PHE A 16 11.078 26.414 -17.199 1.00 2.14 N ATOM 197 CA PHE A 16 11.720 25.202 -16.705 1.00 60.34 C ATOM 198 C PHE A 16 13.183 25.479 -16.372 1.00 23.33 C ATOM 199 O PHE A 16 13.834 26.286 -17.034 1.00 2.33 O ATOM 200 CB PHE A 16 11.597 24.082 -17.752 1.00 41.43 C ATOM 201 CG PHE A 16 11.626 24.598 -19.165 1.00 42.52 C ATOM 202 CD1 PHE A 16 12.763 25.195 -19.667 1.00 52.44 C ATOM 203 CD2 PHE A 16 10.503 24.516 -19.975 1.00 61.53 C ATOM 204 CE1 PHE A 16 12.788 25.703 -20.943 1.00 24.33 C ATOM 205 CE2 PHE A 16 10.524 25.018 -21.260 1.00 23.23 C ATOM 206 CZ PHE A 16 11.669 25.616 -21.744 1.00 4.31 C ATOM 0 H PHE A 16 11.637 26.940 -17.871 1.00 2.14 H new ATOM 0 HA PHE A 16 11.220 24.878 -15.792 1.00 60.34 H new ATOM 0 HB2 PHE A 16 12.411 23.370 -17.613 1.00 41.43 H new ATOM 0 HB3 PHE A 16 10.667 23.538 -17.588 1.00 41.43 H new ATOM 0 HD1 PHE A 16 13.646 25.264 -19.049 1.00 52.44 H new ATOM 0 HD2 PHE A 16 9.603 24.055 -19.596 1.00 61.53 H new ATOM 0 HE1 PHE A 16 13.685 26.171 -21.319 1.00 24.33 H new ATOM 0 HE2 PHE A 16 9.647 24.943 -21.885 1.00 23.23 H new ATOM 0 HZ PHE A 16 11.689 26.015 -22.747 1.00 4.31 H new ATOM 216 N PHE A 17 13.686 24.819 -15.341 1.00 3.34 N ATOM 217 CA PHE A 17 15.064 25.002 -14.908 1.00 51.42 C ATOM 218 C PHE A 17 15.854 23.705 -15.015 1.00 72.30 C ATOM 219 O PHE A 17 15.289 22.623 -15.197 1.00 3.33 O ATOM 220 CB PHE A 17 15.126 25.470 -13.444 1.00 31.34 C ATOM 221 CG PHE A 17 14.853 26.929 -13.208 1.00 30.40 C ATOM 222 CD1 PHE A 17 14.504 27.778 -14.242 1.00 64.43 C ATOM 223 CD2 PHE A 17 14.956 27.448 -11.927 1.00 72.20 C ATOM 224 CE1 PHE A 17 14.261 29.117 -14.004 1.00 12.45 C ATOM 225 CE2 PHE A 17 14.716 28.786 -11.682 1.00 73.11 C ATOM 226 CZ PHE A 17 14.370 29.623 -12.723 1.00 52.41 C ATOM 0 H PHE A 17 13.157 24.147 -14.785 1.00 3.34 H new ATOM 0 HA PHE A 17 15.498 25.757 -15.563 1.00 51.42 H new ATOM 0 HB2 PHE A 17 14.408 24.888 -12.866 1.00 31.34 H new ATOM 0 HB3 PHE A 17 16.115 25.237 -13.050 1.00 31.34 H new ATOM 0 HD1 PHE A 17 14.420 27.390 -15.247 1.00 64.43 H new ATOM 0 HD2 PHE A 17 15.228 26.797 -11.109 1.00 72.20 H new ATOM 0 HE1 PHE A 17 13.986 29.769 -14.820 1.00 12.45 H new ATOM 0 HE2 PHE A 17 14.799 29.176 -10.678 1.00 73.11 H new ATOM 0 HZ PHE A 17 14.185 30.671 -12.537 1.00 52.41 H new ATOM 236 N VAL A 18 17.166 23.824 -14.878 1.00 4.01 N ATOM 237 CA VAL A 18 18.038 22.664 -14.793 1.00 72.22 C ATOM 238 C VAL A 18 18.354 22.374 -13.329 1.00 33.02 C ATOM 239 O VAL A 18 19.230 23.004 -12.729 1.00 72.11 O ATOM 240 CB VAL A 18 19.348 22.878 -15.582 1.00 32.12 C ATOM 241 CG1 VAL A 18 20.312 21.719 -15.366 1.00 55.43 C ATOM 242 CG2 VAL A 18 19.046 23.055 -17.066 1.00 12.33 C ATOM 0 H VAL A 18 17.652 24.719 -14.823 1.00 4.01 H new ATOM 0 HA VAL A 18 17.519 21.814 -15.237 1.00 72.22 H new ATOM 0 HB VAL A 18 19.826 23.785 -15.211 1.00 32.12 H new ATOM 0 HG11 VAL A 18 21.226 21.895 -15.933 1.00 55.43 H new ATOM 0 HG12 VAL A 18 20.552 21.638 -14.306 1.00 55.43 H new ATOM 0 HG13 VAL A 18 19.848 20.792 -15.704 1.00 55.43 H new ATOM 0 HG21 VAL A 18 19.978 23.205 -17.612 1.00 12.33 H new ATOM 0 HG22 VAL A 18 18.544 22.164 -17.444 1.00 12.33 H new ATOM 0 HG23 VAL A 18 18.400 23.922 -17.205 1.00 12.33 H new ATOM 252 N LEU A 19 17.619 21.440 -12.753 1.00 51.11 N ATOM 253 CA LEU A 19 17.730 21.137 -11.338 1.00 23.23 C ATOM 254 C LEU A 19 18.491 19.830 -11.145 1.00 33.24 C ATOM 255 O LEU A 19 18.166 18.821 -11.762 1.00 54.22 O ATOM 256 CB LEU A 19 16.328 21.017 -10.733 1.00 53.14 C ATOM 257 CG LEU A 19 16.236 21.255 -9.227 1.00 54.41 C ATOM 258 CD1 LEU A 19 16.466 22.724 -8.916 1.00 73.41 C ATOM 259 CD2 LEU A 19 14.886 20.794 -8.693 1.00 25.42 C ATOM 0 H LEU A 19 16.932 20.873 -13.250 1.00 51.11 H new ATOM 0 HA LEU A 19 18.273 21.939 -10.838 1.00 23.23 H new ATOM 0 HB2 LEU A 19 15.673 21.728 -11.236 1.00 53.14 H new ATOM 0 HB3 LEU A 19 15.943 20.021 -10.949 1.00 53.14 H new ATOM 0 HG LEU A 19 17.011 20.670 -8.732 1.00 54.41 H new ATOM 0 HD11 LEU A 19 16.398 22.883 -7.840 1.00 73.41 H new ATOM 0 HD12 LEU A 19 17.456 23.019 -9.265 1.00 73.41 H new ATOM 0 HD13 LEU A 19 15.709 23.325 -9.420 1.00 73.41 H new ATOM 0 HD21 LEU A 19 14.840 20.972 -7.619 1.00 25.42 H new ATOM 0 HD22 LEU A 19 14.090 21.350 -9.188 1.00 25.42 H new ATOM 0 HD23 LEU A 19 14.761 19.729 -8.890 1.00 25.42 H new ATOM 271 N VAL A 20 19.511 19.847 -10.305 1.00 54.31 N ATOM 272 CA VAL A 20 20.271 18.636 -10.032 1.00 1.04 C ATOM 273 C VAL A 20 20.330 18.364 -8.533 1.00 52.45 C ATOM 274 O VAL A 20 20.630 19.258 -7.740 1.00 22.12 O ATOM 275 CB VAL A 20 21.709 18.715 -10.603 1.00 31.22 C ATOM 276 CG1 VAL A 20 22.470 17.423 -10.336 1.00 65.21 C ATOM 277 CG2 VAL A 20 21.681 19.016 -12.097 1.00 44.44 C ATOM 0 H VAL A 20 19.831 20.676 -9.804 1.00 54.31 H new ATOM 0 HA VAL A 20 19.753 17.816 -10.529 1.00 1.04 H new ATOM 0 HB VAL A 20 22.228 19.529 -10.097 1.00 31.22 H new ATOM 0 HG11 VAL A 20 23.477 17.502 -10.746 1.00 65.21 H new ATOM 0 HG12 VAL A 20 22.528 17.251 -9.261 1.00 65.21 H new ATOM 0 HG13 VAL A 20 21.950 16.590 -10.809 1.00 65.21 H new ATOM 0 HG21 VAL A 20 22.701 19.067 -12.477 1.00 44.44 H new ATOM 0 HG22 VAL A 20 21.139 18.226 -12.617 1.00 44.44 H new ATOM 0 HG23 VAL A 20 21.183 19.970 -12.267 1.00 44.44 H new ATOM 287 N ASN A 21 20.014 17.134 -8.159 1.00 13.51 N ATOM 288 CA ASN A 21 20.089 16.693 -6.771 1.00 61.42 C ATOM 289 C ASN A 21 21.290 15.761 -6.619 1.00 15.32 C ATOM 290 O ASN A 21 21.644 15.057 -7.560 1.00 60.15 O ATOM 291 CB ASN A 21 18.776 15.985 -6.385 1.00 40.23 C ATOM 292 CG ASN A 21 18.668 15.597 -4.913 1.00 14.14 C ATOM 293 OD1 ASN A 21 19.645 15.230 -4.264 1.00 1.33 O ATOM 294 ND2 ASN A 21 17.462 15.680 -4.375 1.00 30.15 N ATOM 0 H ASN A 21 19.698 16.412 -8.807 1.00 13.51 H new ATOM 0 HA ASN A 21 20.219 17.544 -6.103 1.00 61.42 H new ATOM 0 HB2 ASN A 21 17.940 16.638 -6.637 1.00 40.23 H new ATOM 0 HB3 ASN A 21 18.672 15.086 -6.992 1.00 40.23 H new ATOM 0 HD21 ASN A 21 17.323 15.436 -3.394 1.00 30.15 H new ATOM 0 HD22 ASN A 21 16.671 15.988 -4.941 1.00 30.15 H new ATOM 301 N ASP A 22 21.913 15.766 -5.447 1.00 31.34 N ATOM 302 CA ASP A 22 23.113 14.964 -5.196 1.00 71.21 C ATOM 303 C ASP A 22 22.865 13.481 -5.456 1.00 5.13 C ATOM 304 O ASP A 22 23.738 12.775 -5.961 1.00 75.41 O ATOM 305 CB ASP A 22 23.594 15.168 -3.759 1.00 63.32 C ATOM 306 CG ASP A 22 24.839 14.364 -3.442 1.00 13.22 C ATOM 307 OD1 ASP A 22 25.873 14.574 -4.105 1.00 4.44 O ATOM 308 OD2 ASP A 22 24.793 13.529 -2.514 1.00 22.11 O ATOM 0 H ASP A 22 21.607 16.320 -4.647 1.00 31.34 H new ATOM 0 HA ASP A 22 23.885 15.301 -5.888 1.00 71.21 H new ATOM 0 HB2 ASP A 22 23.798 16.226 -3.595 1.00 63.32 H new ATOM 0 HB3 ASP A 22 22.798 14.886 -3.070 1.00 63.32 H new ATOM 313 N GLU A 23 21.672 13.010 -5.124 1.00 75.54 N ATOM 314 CA GLU A 23 21.335 11.606 -5.325 1.00 32.45 C ATOM 315 C GLU A 23 20.496 11.419 -6.590 1.00 53.52 C ATOM 316 O GLU A 23 19.873 10.376 -6.789 1.00 4.33 O ATOM 317 CB GLU A 23 20.607 11.055 -4.097 1.00 55.34 C ATOM 318 CG GLU A 23 21.446 11.114 -2.829 1.00 3.05 C ATOM 319 CD GLU A 23 20.791 10.416 -1.658 1.00 72.14 C ATOM 320 OE1 GLU A 23 20.887 9.175 -1.579 1.00 42.25 O ATOM 321 OE2 GLU A 23 20.204 11.106 -0.800 1.00 41.22 O ATOM 0 H GLU A 23 20.925 13.573 -4.717 1.00 75.54 H new ATOM 0 HA GLU A 23 22.260 11.045 -5.457 1.00 32.45 H new ATOM 0 HB2 GLU A 23 19.687 11.620 -3.944 1.00 55.34 H new ATOM 0 HB3 GLU A 23 20.318 10.021 -4.287 1.00 55.34 H new ATOM 0 HG2 GLU A 23 22.417 10.658 -3.020 1.00 3.05 H new ATOM 0 HG3 GLU A 23 21.629 12.156 -2.568 1.00 3.05 H new ATOM 328 N ASP A 24 20.506 12.427 -7.450 1.00 13.53 N ATOM 329 CA ASP A 24 19.806 12.373 -8.731 1.00 20.35 C ATOM 330 C ASP A 24 20.810 12.595 -9.861 1.00 53.33 C ATOM 331 O ASP A 24 21.951 12.976 -9.604 1.00 63.23 O ATOM 332 CB ASP A 24 18.689 13.424 -8.770 1.00 43.45 C ATOM 333 CG ASP A 24 18.045 13.560 -10.137 1.00 72.21 C ATOM 334 OD1 ASP A 24 17.658 12.524 -10.725 1.00 52.14 O ATOM 335 OD2 ASP A 24 17.949 14.697 -10.640 1.00 61.12 O ATOM 0 H ASP A 24 20.998 13.305 -7.283 1.00 13.53 H new ATOM 0 HA ASP A 24 19.345 11.393 -8.857 1.00 20.35 H new ATOM 0 HB2 ASP A 24 17.924 13.160 -8.040 1.00 43.45 H new ATOM 0 HB3 ASP A 24 19.096 14.389 -8.470 1.00 43.45 H new ATOM 340 N GLN A 25 20.414 12.333 -11.099 1.00 74.12 N ATOM 341 CA GLN A 25 21.327 12.502 -12.217 1.00 5.14 C ATOM 342 C GLN A 25 21.140 13.880 -12.838 1.00 61.33 C ATOM 343 O GLN A 25 22.088 14.653 -12.977 1.00 2.43 O ATOM 344 CB GLN A 25 21.037 11.441 -13.282 1.00 50.45 C ATOM 345 CG GLN A 25 20.795 10.047 -12.727 1.00 62.10 C ATOM 346 CD GLN A 25 22.041 9.405 -12.163 1.00 4.10 C ATOM 347 OE1 GLN A 25 21.974 8.631 -11.211 1.00 73.34 O ATOM 348 NE2 GLN A 25 23.182 9.692 -12.763 1.00 42.45 N ATOM 0 H GLN A 25 19.481 12.007 -11.351 1.00 74.12 H new ATOM 0 HA GLN A 25 22.349 12.398 -11.854 1.00 5.14 H new ATOM 0 HB2 GLN A 25 20.162 11.748 -13.855 1.00 50.45 H new ATOM 0 HB3 GLN A 25 21.876 11.402 -13.977 1.00 50.45 H new ATOM 0 HG2 GLN A 25 20.037 10.101 -11.946 1.00 62.10 H new ATOM 0 HG3 GLN A 25 20.394 9.413 -13.518 1.00 62.10 H new ATOM 0 HE21 GLN A 25 23.195 10.340 -13.551 1.00 42.45 H new ATOM 0 HE22 GLN A 25 24.050 9.266 -12.439 1.00 42.45 H new ATOM 357 N HIS A 26 19.901 14.171 -13.213 1.00 20.14 N ATOM 358 CA HIS A 26 19.525 15.479 -13.732 1.00 44.33 C ATOM 359 C HIS A 26 18.006 15.601 -13.792 1.00 25.54 C ATOM 360 O HIS A 26 17.339 14.743 -14.369 1.00 2.13 O ATOM 361 CB HIS A 26 20.149 15.733 -15.112 1.00 1.43 C ATOM 362 CG HIS A 26 19.947 14.627 -16.107 1.00 15.33 C ATOM 363 ND1 HIS A 26 20.833 13.583 -16.260 1.00 25.13 N ATOM 364 CD2 HIS A 26 18.972 14.422 -17.021 1.00 31.34 C ATOM 365 CE1 HIS A 26 20.414 12.793 -17.225 1.00 13.51 C ATOM 366 NE2 HIS A 26 19.285 13.277 -17.705 1.00 71.22 N ATOM 0 H HIS A 26 19.129 13.507 -13.166 1.00 20.14 H new ATOM 0 HA HIS A 26 19.912 16.240 -13.054 1.00 44.33 H new ATOM 0 HB2 HIS A 26 19.730 16.652 -15.521 1.00 1.43 H new ATOM 0 HB3 HIS A 26 21.219 15.899 -14.986 1.00 1.43 H new ATOM 0 HD2 HIS A 26 18.106 15.046 -17.182 1.00 31.34 H new ATOM 0 HE1 HIS A 26 20.912 11.898 -17.567 1.00 13.51 H new ATOM 0 HE2 HIS A 26 18.736 12.867 -18.460 1.00 71.22 H new ATOM 375 N SER A 27 17.461 16.656 -13.222 1.00 70.05 N ATOM 376 CA SER A 27 16.025 16.873 -13.267 1.00 44.25 C ATOM 377 C SER A 27 15.687 18.177 -13.977 1.00 53.24 C ATOM 378 O SER A 27 15.961 19.264 -13.470 1.00 54.43 O ATOM 379 CB SER A 27 15.440 16.876 -11.851 1.00 40.02 C ATOM 380 OG SER A 27 15.587 15.609 -11.233 1.00 42.35 O ATOM 0 H SER A 27 17.986 17.375 -12.724 1.00 70.05 H new ATOM 0 HA SER A 27 15.581 16.054 -13.832 1.00 44.25 H new ATOM 0 HB2 SER A 27 15.939 17.637 -11.250 1.00 40.02 H new ATOM 0 HB3 SER A 27 14.384 17.144 -11.891 1.00 40.02 H new ATOM 0 HG SER A 27 16.537 15.369 -11.200 1.00 42.35 H new ATOM 386 N LEU A 28 15.115 18.074 -15.165 1.00 62.10 N ATOM 387 CA LEU A 28 14.614 19.251 -15.851 1.00 50.32 C ATOM 388 C LEU A 28 13.292 19.645 -15.210 1.00 31.11 C ATOM 389 O LEU A 28 12.237 19.118 -15.559 1.00 61.20 O ATOM 390 CB LEU A 28 14.425 18.978 -17.345 1.00 53.12 C ATOM 391 CG LEU A 28 14.875 20.103 -18.283 1.00 43.24 C ATOM 392 CD1 LEU A 28 14.135 21.398 -17.989 1.00 11.32 C ATOM 393 CD2 LEU A 28 16.375 20.308 -18.174 1.00 22.11 C ATOM 0 H LEU A 28 14.987 17.197 -15.669 1.00 62.10 H new ATOM 0 HA LEU A 28 15.335 20.064 -15.760 1.00 50.32 H new ATOM 0 HB2 LEU A 28 14.973 18.072 -17.603 1.00 53.12 H new ATOM 0 HB3 LEU A 28 13.370 18.775 -17.529 1.00 53.12 H new ATOM 0 HG LEU A 28 14.633 19.809 -19.304 1.00 43.24 H new ATOM 0 HD11 LEU A 28 14.477 22.176 -18.672 1.00 11.32 H new ATOM 0 HD12 LEU A 28 13.064 21.244 -18.123 1.00 11.32 H new ATOM 0 HD13 LEU A 28 14.332 21.704 -16.962 1.00 11.32 H new ATOM 0 HD21 LEU A 28 16.682 21.110 -18.845 1.00 22.11 H new ATOM 0 HD22 LEU A 28 16.632 20.574 -17.149 1.00 22.11 H new ATOM 0 HD23 LEU A 28 16.889 19.387 -18.450 1.00 22.11 H new ATOM 405 N TRP A 29 13.358 20.550 -14.253 1.00 50.34 N ATOM 406 CA TRP A 29 12.222 20.822 -13.393 1.00 20.41 C ATOM 407 C TRP A 29 11.603 22.170 -13.728 1.00 32.24 C ATOM 408 O TRP A 29 12.270 23.202 -13.664 1.00 74.10 O ATOM 409 CB TRP A 29 12.672 20.783 -11.933 1.00 43.11 C ATOM 410 CG TRP A 29 11.574 20.449 -10.973 1.00 62.11 C ATOM 411 CD1 TRP A 29 11.078 21.248 -9.986 1.00 23.24 C ATOM 412 CD2 TRP A 29 10.834 19.223 -10.909 1.00 74.32 C ATOM 413 NE1 TRP A 29 10.084 20.591 -9.305 1.00 60.32 N ATOM 414 CE2 TRP A 29 9.912 19.350 -9.855 1.00 25.15 C ATOM 415 CE3 TRP A 29 10.864 18.029 -11.638 1.00 12.00 C ATOM 416 CZ2 TRP A 29 9.028 18.333 -9.512 1.00 50.34 C ATOM 417 CZ3 TRP A 29 9.982 17.021 -11.298 1.00 73.52 C ATOM 418 CH2 TRP A 29 9.076 17.179 -10.242 1.00 70.13 C ATOM 0 H TRP A 29 14.186 21.110 -14.051 1.00 50.34 H new ATOM 0 HA TRP A 29 11.461 20.058 -13.554 1.00 20.41 H new ATOM 0 HB2 TRP A 29 13.470 20.048 -11.828 1.00 43.11 H new ATOM 0 HB3 TRP A 29 13.093 21.752 -11.666 1.00 43.11 H new ATOM 0 HD1 TRP A 29 11.417 22.251 -9.772 1.00 23.24 H new ATOM 0 HE1 TRP A 29 9.558 20.967 -8.516 1.00 60.32 H new ATOM 0 HE3 TRP A 29 11.563 17.898 -12.451 1.00 12.00 H new ATOM 0 HZ2 TRP A 29 8.328 18.451 -8.698 1.00 50.34 H new ATOM 0 HZ3 TRP A 29 9.992 16.096 -11.856 1.00 73.52 H new ATOM 0 HH2 TRP A 29 8.401 16.372 -9.999 1.00 70.13 H new ATOM 429 N PRO A 30 10.325 22.173 -14.126 1.00 72.53 N ATOM 430 CA PRO A 30 9.600 23.400 -14.445 1.00 63.44 C ATOM 431 C PRO A 30 9.361 24.258 -13.206 1.00 0.24 C ATOM 432 O PRO A 30 9.186 23.738 -12.105 1.00 73.54 O ATOM 433 CB PRO A 30 8.261 22.904 -15.018 1.00 4.34 C ATOM 434 CG PRO A 30 8.461 21.450 -15.293 1.00 3.34 C ATOM 435 CD PRO A 30 9.484 20.983 -14.302 1.00 51.14 C ATOM 0 HA PRO A 30 10.158 24.031 -15.137 1.00 63.44 H new ATOM 0 HB2 PRO A 30 7.448 23.061 -14.309 1.00 4.34 H new ATOM 0 HB3 PRO A 30 7.999 23.444 -15.928 1.00 4.34 H new ATOM 0 HG2 PRO A 30 7.527 20.899 -15.180 1.00 3.34 H new ATOM 0 HG3 PRO A 30 8.805 21.289 -16.315 1.00 3.34 H new ATOM 0 HD2 PRO A 30 9.026 20.668 -13.364 1.00 51.14 H new ATOM 0 HD3 PRO A 30 10.056 20.135 -14.678 1.00 51.14 H new ATOM 443 N VAL A 31 9.336 25.571 -13.398 1.00 5.34 N ATOM 444 CA VAL A 31 9.116 26.510 -12.301 1.00 31.12 C ATOM 445 C VAL A 31 7.638 26.541 -11.918 1.00 22.24 C ATOM 446 O VAL A 31 7.234 27.223 -10.975 1.00 72.24 O ATOM 447 CB VAL A 31 9.593 27.935 -12.666 1.00 4.33 C ATOM 448 CG1 VAL A 31 11.052 27.917 -13.106 1.00 70.22 C ATOM 449 CG2 VAL A 31 8.719 28.548 -13.749 1.00 74.32 C ATOM 0 H VAL A 31 9.466 26.013 -14.308 1.00 5.34 H new ATOM 0 HA VAL A 31 9.704 26.165 -11.450 1.00 31.12 H new ATOM 0 HB VAL A 31 9.506 28.554 -11.773 1.00 4.33 H new ATOM 0 HG11 VAL A 31 11.368 28.929 -13.358 1.00 70.22 H new ATOM 0 HG12 VAL A 31 11.672 27.535 -12.295 1.00 70.22 H new ATOM 0 HG13 VAL A 31 11.161 27.274 -13.980 1.00 70.22 H new ATOM 0 HG21 VAL A 31 9.079 29.550 -13.984 1.00 74.32 H new ATOM 0 HG22 VAL A 31 8.761 27.928 -14.645 1.00 74.32 H new ATOM 0 HG23 VAL A 31 7.689 28.606 -13.396 1.00 74.32 H new ATOM 459 N PHE A 32 6.842 25.796 -12.676 1.00 43.21 N ATOM 460 CA PHE A 32 5.428 25.619 -12.385 1.00 54.23 C ATOM 461 C PHE A 32 5.258 24.475 -11.385 1.00 21.23 C ATOM 462 O PHE A 32 4.192 24.284 -10.798 1.00 40.43 O ATOM 463 CB PHE A 32 4.670 25.318 -13.688 1.00 43.03 C ATOM 464 CG PHE A 32 3.179 25.170 -13.527 1.00 53.00 C ATOM 465 CD1 PHE A 32 2.368 26.284 -13.366 1.00 4.02 C ATOM 466 CD2 PHE A 32 2.587 23.914 -13.547 1.00 61.21 C ATOM 467 CE1 PHE A 32 0.999 26.149 -13.226 1.00 34.13 C ATOM 468 CE2 PHE A 32 1.219 23.774 -13.405 1.00 63.22 C ATOM 469 CZ PHE A 32 0.425 24.894 -13.244 1.00 44.13 C ATOM 0 H PHE A 32 7.160 25.299 -13.508 1.00 43.21 H new ATOM 0 HA PHE A 32 5.020 26.531 -11.949 1.00 54.23 H new ATOM 0 HB2 PHE A 32 4.867 26.119 -14.401 1.00 43.03 H new ATOM 0 HB3 PHE A 32 5.068 24.400 -14.121 1.00 43.03 H new ATOM 0 HD1 PHE A 32 2.811 27.269 -13.350 1.00 4.02 H new ATOM 0 HD2 PHE A 32 3.203 23.036 -13.675 1.00 61.21 H new ATOM 0 HE1 PHE A 32 0.379 27.025 -13.103 1.00 34.13 H new ATOM 0 HE2 PHE A 32 0.771 22.791 -13.420 1.00 63.22 H new ATOM 0 HZ PHE A 32 -0.644 24.787 -13.132 1.00 44.13 H new ATOM 479 N ALA A 33 6.336 23.726 -11.188 1.00 62.53 N ATOM 480 CA ALA A 33 6.325 22.577 -10.298 1.00 73.21 C ATOM 481 C ALA A 33 6.876 22.952 -8.929 1.00 14.11 C ATOM 482 O ALA A 33 7.503 24.001 -8.765 1.00 13.22 O ATOM 483 CB ALA A 33 7.121 21.433 -10.906 1.00 74.20 C ATOM 0 H ALA A 33 7.235 23.898 -11.638 1.00 62.53 H new ATOM 0 HA ALA A 33 5.294 22.249 -10.167 1.00 73.21 H new ATOM 0 HB1 ALA A 33 7.105 20.579 -10.229 1.00 74.20 H new ATOM 0 HB2 ALA A 33 6.678 21.148 -11.860 1.00 74.20 H new ATOM 0 HB3 ALA A 33 8.152 21.751 -11.065 1.00 74.20 H new ATOM 489 N ASP A 34 6.615 22.100 -7.947 1.00 73.54 N ATOM 490 CA ASP A 34 7.054 22.332 -6.577 1.00 12.01 C ATOM 491 C ASP A 34 8.565 22.236 -6.456 1.00 25.54 C ATOM 492 O ASP A 34 9.164 21.238 -6.852 1.00 43.40 O ATOM 493 CB ASP A 34 6.420 21.307 -5.632 1.00 72.34 C ATOM 494 CG ASP A 34 4.917 21.441 -5.507 1.00 35.13 C ATOM 495 OD1 ASP A 34 4.204 21.233 -6.516 1.00 44.20 O ATOM 496 OD2 ASP A 34 4.439 21.715 -4.389 1.00 51.51 O ATOM 0 H ASP A 34 6.095 21.232 -8.076 1.00 73.54 H new ATOM 0 HA ASP A 34 6.738 23.338 -6.302 1.00 12.01 H new ATOM 0 HB2 ASP A 34 6.658 20.304 -5.986 1.00 72.34 H new ATOM 0 HB3 ASP A 34 6.868 21.411 -4.644 1.00 72.34 H new ATOM 501 N ILE A 35 9.174 23.273 -5.908 1.00 23.41 N ATOM 502 CA ILE A 35 10.598 23.254 -5.611 1.00 54.34 C ATOM 503 C ILE A 35 10.819 22.842 -4.156 1.00 65.45 C ATOM 504 O ILE A 35 10.406 23.543 -3.229 1.00 14.24 O ATOM 505 CB ILE A 35 11.254 24.628 -5.877 1.00 10.14 C ATOM 506 CG1 ILE A 35 11.299 24.923 -7.382 1.00 72.42 C ATOM 507 CG2 ILE A 35 12.655 24.689 -5.281 1.00 64.03 C ATOM 508 CD1 ILE A 35 12.279 24.057 -8.150 1.00 60.24 C ATOM 0 H ILE A 35 8.703 24.143 -5.658 1.00 23.41 H new ATOM 0 HA ILE A 35 11.069 22.527 -6.273 1.00 54.34 H new ATOM 0 HB ILE A 35 10.645 25.391 -5.392 1.00 10.14 H new ATOM 0 HG12 ILE A 35 10.302 24.783 -7.799 1.00 72.42 H new ATOM 0 HG13 ILE A 35 11.562 25.970 -7.529 1.00 72.42 H new ATOM 0 HG21 ILE A 35 13.094 25.666 -5.482 1.00 64.03 H new ATOM 0 HG22 ILE A 35 12.599 24.531 -4.204 1.00 64.03 H new ATOM 0 HG23 ILE A 35 13.275 23.913 -5.730 1.00 64.03 H new ATOM 0 HD11 ILE A 35 12.252 24.326 -9.206 1.00 60.24 H new ATOM 0 HD12 ILE A 35 13.285 24.214 -7.761 1.00 60.24 H new ATOM 0 HD13 ILE A 35 12.005 23.008 -8.036 1.00 60.24 H new ATOM 520 N PRO A 36 11.439 21.676 -3.946 1.00 20.01 N ATOM 521 CA PRO A 36 11.731 21.149 -2.612 1.00 12.02 C ATOM 522 C PRO A 36 13.035 21.718 -2.052 1.00 43.41 C ATOM 523 O PRO A 36 13.431 22.828 -2.393 1.00 52.44 O ATOM 524 CB PRO A 36 11.867 19.652 -2.891 1.00 34.45 C ATOM 525 CG PRO A 36 12.468 19.590 -4.254 1.00 42.11 C ATOM 526 CD PRO A 36 11.908 20.769 -5.008 1.00 44.21 C ATOM 0 HA PRO A 36 10.974 21.401 -1.870 1.00 12.02 H new ATOM 0 HB2 PRO A 36 12.503 19.165 -2.152 1.00 34.45 H new ATOM 0 HB3 PRO A 36 10.900 19.151 -2.859 1.00 34.45 H new ATOM 0 HG2 PRO A 36 13.556 19.640 -4.204 1.00 42.11 H new ATOM 0 HG3 PRO A 36 12.214 18.653 -4.750 1.00 42.11 H new ATOM 0 HD2 PRO A 36 12.667 21.242 -5.631 1.00 44.21 H new ATOM 0 HD3 PRO A 36 11.093 20.471 -5.668 1.00 44.21 H new ATOM 534 N ALA A 37 13.679 20.970 -1.170 1.00 32.34 N ATOM 535 CA ALA A 37 15.011 21.315 -0.700 1.00 62.32 C ATOM 536 C ALA A 37 15.998 20.230 -1.106 1.00 3.44 C ATOM 537 O ALA A 37 15.611 19.075 -1.292 1.00 34.45 O ATOM 538 CB ALA A 37 15.016 21.503 0.810 1.00 21.30 C ATOM 0 H ALA A 37 13.298 20.116 -0.763 1.00 32.34 H new ATOM 0 HA ALA A 37 15.312 22.257 -1.158 1.00 62.32 H new ATOM 0 HB1 ALA A 37 16.022 21.761 1.141 1.00 21.30 H new ATOM 0 HB2 ALA A 37 14.329 22.305 1.079 1.00 21.30 H new ATOM 0 HB3 ALA A 37 14.701 20.578 1.293 1.00 21.30 H new ATOM 544 N GLY A 38 17.264 20.599 -1.250 1.00 61.52 N ATOM 545 CA GLY A 38 18.274 19.633 -1.652 1.00 71.31 C ATOM 546 C GLY A 38 18.554 19.690 -3.133 1.00 52.02 C ATOM 547 O GLY A 38 18.915 18.690 -3.751 1.00 65.45 O ATOM 0 H GLY A 38 17.611 21.546 -1.097 1.00 61.52 H new ATOM 0 HA2 GLY A 38 19.196 19.822 -1.101 1.00 71.31 H new ATOM 0 HA3 GLY A 38 17.943 18.630 -1.384 1.00 71.31 H new ATOM 551 N TRP A 39 18.388 20.870 -3.698 1.00 1.04 N ATOM 552 CA TRP A 39 18.513 21.056 -5.130 1.00 71.10 C ATOM 553 C TRP A 39 19.647 22.010 -5.468 1.00 53.52 C ATOM 554 O TRP A 39 20.161 22.722 -4.604 1.00 43.22 O ATOM 555 CB TRP A 39 17.204 21.611 -5.694 1.00 61.05 C ATOM 556 CG TRP A 39 16.741 22.862 -5.003 1.00 75.23 C ATOM 557 CD1 TRP A 39 15.865 22.937 -3.962 1.00 40.04 C ATOM 558 CD2 TRP A 39 17.130 24.214 -5.294 1.00 15.24 C ATOM 559 NE1 TRP A 39 15.687 24.243 -3.584 1.00 74.21 N ATOM 560 CE2 TRP A 39 16.449 25.048 -4.386 1.00 52.15 C ATOM 561 CE3 TRP A 39 17.984 24.802 -6.231 1.00 41.43 C ATOM 562 CZ2 TRP A 39 16.598 26.432 -4.387 1.00 4.21 C ATOM 563 CZ3 TRP A 39 18.132 26.174 -6.229 1.00 21.35 C ATOM 564 CH2 TRP A 39 17.442 26.976 -5.313 1.00 62.42 C ATOM 0 H TRP A 39 18.164 21.721 -3.182 1.00 1.04 H new ATOM 0 HA TRP A 39 18.733 20.086 -5.576 1.00 71.10 H new ATOM 0 HB2 TRP A 39 17.333 21.818 -6.756 1.00 61.05 H new ATOM 0 HB3 TRP A 39 16.429 20.850 -5.610 1.00 61.05 H new ATOM 0 HD1 TRP A 39 15.380 22.089 -3.501 1.00 40.04 H new ATOM 0 HE1 TRP A 39 15.083 24.563 -2.827 1.00 74.21 H new ATOM 0 HE3 TRP A 39 18.519 24.193 -6.945 1.00 41.43 H new ATOM 0 HZ2 TRP A 39 16.066 27.053 -3.682 1.00 4.21 H new ATOM 0 HZ3 TRP A 39 18.792 26.637 -6.947 1.00 21.35 H new ATOM 0 HH2 TRP A 39 17.580 28.047 -5.339 1.00 62.42 H new ATOM 575 N ARG A 40 20.025 22.015 -6.732 1.00 15.10 N ATOM 576 CA ARG A 40 20.945 23.003 -7.254 1.00 61.03 C ATOM 577 C ARG A 40 20.572 23.320 -8.694 1.00 54.24 C ATOM 578 O ARG A 40 20.645 22.454 -9.567 1.00 13.25 O ATOM 579 CB ARG A 40 22.391 22.497 -7.168 1.00 5.24 C ATOM 580 CG ARG A 40 23.430 23.488 -7.680 1.00 52.34 C ATOM 581 CD ARG A 40 23.424 24.785 -6.884 1.00 31.33 C ATOM 582 NE ARG A 40 24.421 25.735 -7.381 1.00 23.32 N ATOM 583 CZ ARG A 40 24.236 27.054 -7.441 1.00 30.25 C ATOM 584 NH1 ARG A 40 23.096 27.589 -7.025 1.00 71.53 N ATOM 585 NH2 ARG A 40 25.198 27.834 -7.911 1.00 14.54 N ATOM 0 H ARG A 40 19.704 21.336 -7.422 1.00 15.10 H new ATOM 0 HA ARG A 40 20.875 23.911 -6.655 1.00 61.03 H new ATOM 0 HB2 ARG A 40 22.618 22.253 -6.130 1.00 5.24 H new ATOM 0 HB3 ARG A 40 22.475 21.572 -7.738 1.00 5.24 H new ATOM 0 HG2 ARG A 40 24.420 23.035 -7.627 1.00 52.34 H new ATOM 0 HG3 ARG A 40 23.236 23.707 -8.730 1.00 52.34 H new ATOM 0 HD2 ARG A 40 22.434 25.238 -6.935 1.00 31.33 H new ATOM 0 HD3 ARG A 40 23.621 24.568 -5.834 1.00 31.33 H new ATOM 0 HE ARG A 40 25.315 25.364 -7.702 1.00 23.32 H new ATOM 0 HH11 ARG A 40 22.356 26.991 -6.657 1.00 71.53 H new ATOM 0 HH12 ARG A 40 22.959 28.599 -7.073 1.00 71.53 H new ATOM 0 HH21 ARG A 40 26.078 27.425 -8.226 1.00 14.54 H new ATOM 0 HH22 ARG A 40 25.059 28.843 -7.958 1.00 14.54 H new ATOM 599 N VAL A 41 20.136 24.550 -8.932 1.00 40.24 N ATOM 600 CA VAL A 41 19.837 24.998 -10.282 1.00 71.24 C ATOM 601 C VAL A 41 21.140 25.300 -11.010 1.00 31.12 C ATOM 602 O VAL A 41 21.757 26.343 -10.797 1.00 65.41 O ATOM 603 CB VAL A 41 18.916 26.244 -10.296 1.00 61.45 C ATOM 604 CG1 VAL A 41 18.700 26.745 -11.718 1.00 25.00 C ATOM 605 CG2 VAL A 41 17.575 25.933 -9.641 1.00 14.32 C ATOM 0 H VAL A 41 19.982 25.252 -8.208 1.00 40.24 H new ATOM 0 HA VAL A 41 19.299 24.198 -10.791 1.00 71.24 H new ATOM 0 HB VAL A 41 19.410 27.029 -9.724 1.00 61.45 H new ATOM 0 HG11 VAL A 41 18.050 27.620 -11.701 1.00 25.00 H new ATOM 0 HG12 VAL A 41 19.660 27.014 -12.159 1.00 25.00 H new ATOM 0 HG13 VAL A 41 18.235 25.960 -12.314 1.00 25.00 H new ATOM 0 HG21 VAL A 41 16.945 26.822 -9.662 1.00 14.32 H new ATOM 0 HG22 VAL A 41 17.083 25.126 -10.185 1.00 14.32 H new ATOM 0 HG23 VAL A 41 17.737 25.628 -8.607 1.00 14.32 H new ATOM 615 N VAL A 42 21.566 24.363 -11.843 1.00 40.32 N ATOM 616 CA VAL A 42 22.839 24.480 -12.545 1.00 63.24 C ATOM 617 C VAL A 42 22.717 25.438 -13.722 1.00 50.15 C ATOM 618 O VAL A 42 23.664 26.146 -14.069 1.00 15.22 O ATOM 619 CB VAL A 42 23.329 23.101 -13.041 1.00 42.14 C ATOM 620 CG1 VAL A 42 24.685 23.213 -13.721 1.00 23.52 C ATOM 621 CG2 VAL A 42 23.401 22.120 -11.884 1.00 52.31 C ATOM 0 H VAL A 42 21.048 23.509 -12.051 1.00 40.32 H new ATOM 0 HA VAL A 42 23.571 24.875 -11.840 1.00 63.24 H new ATOM 0 HB VAL A 42 22.612 22.732 -13.774 1.00 42.14 H new ATOM 0 HG11 VAL A 42 25.005 22.228 -14.060 1.00 23.52 H new ATOM 0 HG12 VAL A 42 24.609 23.884 -14.577 1.00 23.52 H new ATOM 0 HG13 VAL A 42 25.415 23.608 -13.014 1.00 23.52 H new ATOM 0 HG21 VAL A 42 23.748 21.153 -12.248 1.00 52.31 H new ATOM 0 HG22 VAL A 42 24.095 22.495 -11.132 1.00 52.31 H new ATOM 0 HG23 VAL A 42 22.412 22.007 -11.440 1.00 52.31 H new ATOM 631 N HIS A 43 21.537 25.470 -14.317 1.00 32.14 N ATOM 632 CA HIS A 43 21.277 26.341 -15.450 1.00 42.41 C ATOM 633 C HIS A 43 19.857 26.886 -15.365 1.00 1.25 C ATOM 634 O HIS A 43 18.937 26.172 -14.958 1.00 24.14 O ATOM 635 CB HIS A 43 21.476 25.584 -16.769 1.00 4.00 C ATOM 636 CG HIS A 43 21.482 26.472 -17.972 1.00 10.14 C ATOM 637 ND1 HIS A 43 20.333 26.934 -18.575 1.00 72.12 N ATOM 638 CD2 HIS A 43 22.512 26.995 -18.676 1.00 61.44 C ATOM 639 CE1 HIS A 43 20.658 27.703 -19.593 1.00 25.41 C ATOM 640 NE2 HIS A 43 21.972 27.756 -19.677 1.00 3.32 N ATOM 0 H HIS A 43 20.740 24.900 -14.033 1.00 32.14 H new ATOM 0 HA HIS A 43 21.982 27.172 -15.423 1.00 42.41 H new ATOM 0 HB2 HIS A 43 22.418 25.037 -16.726 1.00 4.00 H new ATOM 0 HB3 HIS A 43 20.683 24.844 -16.877 1.00 4.00 H new ATOM 0 HD1 HIS A 43 19.382 26.715 -18.280 1.00 72.12 H new ATOM 0 HD2 HIS A 43 23.564 26.841 -18.484 1.00 61.44 H new ATOM 0 HE1 HIS A 43 19.964 28.206 -20.250 1.00 25.41 H new ATOM 649 N GLY A 44 19.690 28.144 -15.743 1.00 64.42 N ATOM 650 CA GLY A 44 18.383 28.773 -15.693 1.00 40.31 C ATOM 651 C GLY A 44 17.489 28.384 -16.855 1.00 11.43 C ATOM 652 O GLY A 44 17.679 27.333 -17.477 1.00 14.32 O ATOM 0 H GLY A 44 20.440 28.745 -16.086 1.00 64.42 H new ATOM 0 HA2 GLY A 44 17.892 28.502 -14.758 1.00 40.31 H new ATOM 0 HA3 GLY A 44 18.508 29.856 -15.685 1.00 40.31 H new ATOM 656 N GLU A 45 16.543 29.256 -17.167 1.00 41.53 N ATOM 657 CA GLU A 45 15.521 28.974 -18.159 1.00 24.13 C ATOM 658 C GLU A 45 16.001 29.324 -19.554 1.00 75.21 C ATOM 659 O GLU A 45 15.980 30.473 -19.990 1.00 73.32 O ATOM 660 CB GLU A 45 14.229 29.727 -17.832 1.00 41.13 C ATOM 661 CG GLU A 45 14.429 30.807 -16.790 1.00 22.15 C ATOM 662 CD GLU A 45 15.254 31.987 -17.267 1.00 40.03 C ATOM 663 OE1 GLU A 45 16.498 31.948 -17.104 1.00 54.25 O ATOM 664 OE2 GLU A 45 14.671 32.963 -17.765 1.00 61.15 O ATOM 0 H GLU A 45 16.463 30.178 -16.739 1.00 41.53 H new ATOM 0 HA GLU A 45 15.315 27.904 -18.132 1.00 24.13 H new ATOM 0 HB2 GLU A 45 13.835 30.176 -18.744 1.00 41.13 H new ATOM 0 HB3 GLU A 45 13.481 29.019 -17.476 1.00 41.13 H new ATOM 0 HG2 GLU A 45 13.453 31.168 -16.465 1.00 22.15 H new ATOM 0 HG3 GLU A 45 14.913 30.369 -15.917 1.00 22.15 H new ATOM 671 N ALA A 46 16.450 28.304 -20.226 1.00 42.34 N ATOM 672 CA ALA A 46 16.834 28.393 -21.623 1.00 4.43 C ATOM 673 C ALA A 46 16.006 27.415 -22.425 1.00 3.13 C ATOM 674 O ALA A 46 15.349 26.561 -21.839 1.00 72.05 O ATOM 675 CB ALA A 46 18.314 28.114 -21.808 1.00 74.23 C ATOM 0 H ALA A 46 16.565 27.373 -19.824 1.00 42.34 H new ATOM 0 HA ALA A 46 16.649 29.408 -21.976 1.00 4.43 H new ATOM 0 HB1 ALA A 46 18.569 28.189 -22.865 1.00 74.23 H new ATOM 0 HB2 ALA A 46 18.895 28.842 -21.242 1.00 74.23 H new ATOM 0 HB3 ALA A 46 18.543 27.110 -21.450 1.00 74.23 H new ATOM 681 N SER A 47 16.029 27.557 -23.749 1.00 52.43 N ATOM 682 CA SER A 47 15.254 26.699 -24.646 1.00 21.43 C ATOM 683 C SER A 47 15.258 25.242 -24.175 1.00 15.04 C ATOM 684 O SER A 47 16.316 24.668 -23.898 1.00 74.34 O ATOM 685 CB SER A 47 15.827 26.798 -26.059 1.00 75.44 C ATOM 686 OG SER A 47 15.968 28.158 -26.448 1.00 33.40 O ATOM 0 H SER A 47 16.582 28.266 -24.229 1.00 52.43 H new ATOM 0 HA SER A 47 14.219 27.042 -24.641 1.00 21.43 H new ATOM 0 HB2 SER A 47 16.796 26.300 -26.100 1.00 75.44 H new ATOM 0 HB3 SER A 47 15.172 26.280 -26.760 1.00 75.44 H new ATOM 0 HG SER A 47 16.338 28.202 -27.354 1.00 33.40 H new ATOM 692 N ARG A 48 14.062 24.673 -24.073 1.00 24.40 N ATOM 693 CA ARG A 48 13.850 23.326 -23.539 1.00 63.42 C ATOM 694 C ARG A 48 14.817 22.311 -24.149 1.00 12.32 C ATOM 695 O ARG A 48 15.461 21.553 -23.423 1.00 12.12 O ATOM 696 CB ARG A 48 12.401 22.908 -23.808 1.00 31.24 C ATOM 697 CG ARG A 48 12.061 21.484 -23.410 1.00 63.13 C ATOM 698 CD ARG A 48 11.719 21.361 -21.937 1.00 15.30 C ATOM 699 NE ARG A 48 10.957 20.142 -21.672 1.00 30.40 N ATOM 700 CZ ARG A 48 10.825 19.572 -20.477 1.00 64.14 C ATOM 701 NH1 ARG A 48 11.455 20.061 -19.424 1.00 2.12 N ATOM 702 NH2 ARG A 48 10.062 18.501 -20.337 1.00 42.11 N ATOM 0 H ARG A 48 13.200 25.137 -24.361 1.00 24.40 H new ATOM 0 HA ARG A 48 14.043 23.345 -22.466 1.00 63.42 H new ATOM 0 HB2 ARG A 48 11.737 23.587 -23.273 1.00 31.24 H new ATOM 0 HB3 ARG A 48 12.194 23.032 -24.871 1.00 31.24 H new ATOM 0 HG2 ARG A 48 11.218 21.134 -24.006 1.00 63.13 H new ATOM 0 HG3 ARG A 48 12.905 20.834 -23.640 1.00 63.13 H new ATOM 0 HD2 ARG A 48 12.636 21.356 -21.347 1.00 15.30 H new ATOM 0 HD3 ARG A 48 11.142 22.230 -21.621 1.00 15.30 H new ATOM 0 HE ARG A 48 10.492 19.695 -22.462 1.00 30.40 H new ATOM 0 HH11 ARG A 48 12.050 20.884 -19.522 1.00 2.12 H new ATOM 0 HH12 ARG A 48 11.347 19.616 -18.513 1.00 2.12 H new ATOM 0 HH21 ARG A 48 9.575 18.112 -21.145 1.00 42.11 H new ATOM 0 HH22 ARG A 48 9.960 18.063 -19.421 1.00 42.11 H new ATOM 716 N ALA A 49 14.926 22.308 -25.471 1.00 71.21 N ATOM 717 CA ALA A 49 15.800 21.370 -26.171 1.00 23.33 C ATOM 718 C ALA A 49 17.258 21.518 -25.736 1.00 12.42 C ATOM 719 O ALA A 49 17.974 20.526 -25.580 1.00 4.23 O ATOM 720 CB ALA A 49 15.679 21.564 -27.672 1.00 24.31 C ATOM 0 H ALA A 49 14.419 22.946 -26.084 1.00 71.21 H new ATOM 0 HA ALA A 49 15.479 20.362 -25.909 1.00 23.33 H new ATOM 0 HB1 ALA A 49 16.335 20.860 -28.184 1.00 24.31 H new ATOM 0 HB2 ALA A 49 14.648 21.389 -27.980 1.00 24.31 H new ATOM 0 HB3 ALA A 49 15.967 22.583 -27.932 1.00 24.31 H new ATOM 726 N ALA A 50 17.681 22.758 -25.526 1.00 1.42 N ATOM 727 CA ALA A 50 19.059 23.046 -25.142 1.00 72.11 C ATOM 728 C ALA A 50 19.332 22.599 -23.710 1.00 72.52 C ATOM 729 O ALA A 50 20.400 22.064 -23.408 1.00 11.34 O ATOM 730 CB ALA A 50 19.357 24.530 -25.299 1.00 20.13 C ATOM 0 H ALA A 50 17.088 23.583 -25.615 1.00 1.42 H new ATOM 0 HA ALA A 50 19.718 22.485 -25.805 1.00 72.11 H new ATOM 0 HB1 ALA A 50 20.389 24.727 -25.008 1.00 20.13 H new ATOM 0 HB2 ALA A 50 19.211 24.822 -26.339 1.00 20.13 H new ATOM 0 HB3 ALA A 50 18.685 25.105 -24.663 1.00 20.13 H new ATOM 736 N CYS A 51 18.364 22.819 -22.829 1.00 34.11 N ATOM 737 CA CYS A 51 18.490 22.390 -21.443 1.00 53.12 C ATOM 738 C CYS A 51 18.525 20.862 -21.356 1.00 24.13 C ATOM 739 O CYS A 51 19.306 20.293 -20.590 1.00 22.31 O ATOM 740 CB CYS A 51 17.346 22.955 -20.598 1.00 2.53 C ATOM 741 SG CYS A 51 17.337 24.760 -20.482 1.00 11.35 S ATOM 0 H CYS A 51 17.486 23.290 -23.049 1.00 34.11 H new ATOM 0 HA CYS A 51 19.429 22.777 -21.046 1.00 53.12 H new ATOM 0 HB2 CYS A 51 16.398 22.624 -21.021 1.00 2.53 H new ATOM 0 HB3 CYS A 51 17.410 22.537 -19.593 1.00 2.53 H new ATOM 0 HG CYS A 51 16.352 25.235 -21.185 1.00 11.35 H new ATOM 747 N LEU A 52 17.691 20.205 -22.163 1.00 14.24 N ATOM 748 CA LEU A 52 17.672 18.745 -22.229 1.00 14.11 C ATOM 749 C LEU A 52 19.024 18.211 -22.684 1.00 14.41 C ATOM 750 O LEU A 52 19.598 17.338 -22.044 1.00 13.15 O ATOM 751 CB LEU A 52 16.563 18.250 -23.166 1.00 54.05 C ATOM 752 CG LEU A 52 15.243 17.873 -22.478 1.00 21.41 C ATOM 753 CD1 LEU A 52 14.664 19.052 -21.714 1.00 71.20 C ATOM 754 CD2 LEU A 52 14.244 17.358 -23.503 1.00 63.03 C ATOM 0 H LEU A 52 17.020 20.662 -22.780 1.00 14.24 H new ATOM 0 HA LEU A 52 17.466 18.368 -21.227 1.00 14.11 H new ATOM 0 HB2 LEU A 52 16.360 19.026 -23.904 1.00 54.05 H new ATOM 0 HB3 LEU A 52 16.931 17.381 -23.711 1.00 54.05 H new ATOM 0 HG LEU A 52 15.450 17.080 -21.759 1.00 21.41 H new ATOM 0 HD11 LEU A 52 13.730 18.754 -21.238 1.00 71.20 H new ATOM 0 HD12 LEU A 52 15.373 19.375 -20.952 1.00 71.20 H new ATOM 0 HD13 LEU A 52 14.473 19.874 -22.404 1.00 71.20 H new ATOM 0 HD21 LEU A 52 13.312 17.094 -23.002 1.00 63.03 H new ATOM 0 HD22 LEU A 52 14.051 18.133 -24.244 1.00 63.03 H new ATOM 0 HD23 LEU A 52 14.652 16.477 -23.998 1.00 63.03 H new ATOM 766 N ASP A 53 19.539 18.760 -23.774 1.00 61.53 N ATOM 767 CA ASP A 53 20.847 18.358 -24.288 1.00 54.43 C ATOM 768 C ASP A 53 21.927 18.543 -23.217 1.00 63.52 C ATOM 769 O ASP A 53 22.755 17.654 -22.977 1.00 62.44 O ATOM 770 CB ASP A 53 21.184 19.184 -25.535 1.00 40.30 C ATOM 771 CG ASP A 53 22.521 18.821 -26.152 1.00 11.42 C ATOM 772 OD1 ASP A 53 22.626 17.741 -26.767 1.00 1.13 O ATOM 773 OD2 ASP A 53 23.467 19.630 -26.046 1.00 63.05 O ATOM 0 H ASP A 53 19.075 19.484 -24.322 1.00 61.53 H new ATOM 0 HA ASP A 53 20.813 17.302 -24.556 1.00 54.43 H new ATOM 0 HB2 ASP A 53 20.399 19.044 -26.278 1.00 40.30 H new ATOM 0 HB3 ASP A 53 21.189 20.242 -25.271 1.00 40.30 H new ATOM 778 N TYR A 54 21.879 19.691 -22.552 1.00 62.01 N ATOM 779 CA TYR A 54 22.849 20.044 -21.523 1.00 33.33 C ATOM 780 C TYR A 54 22.833 19.035 -20.368 1.00 54.33 C ATOM 781 O TYR A 54 23.889 18.586 -19.913 1.00 52.04 O ATOM 782 CB TYR A 54 22.543 21.455 -21.006 1.00 21.41 C ATOM 783 CG TYR A 54 23.655 22.096 -20.202 1.00 53.34 C ATOM 784 CD1 TYR A 54 24.926 22.258 -20.742 1.00 31.52 C ATOM 785 CD2 TYR A 54 23.424 22.568 -18.915 1.00 62.33 C ATOM 786 CE1 TYR A 54 25.935 22.867 -20.020 1.00 53.11 C ATOM 787 CE2 TYR A 54 24.429 23.174 -18.185 1.00 32.53 C ATOM 788 CZ TYR A 54 25.684 23.322 -18.743 1.00 2.30 C ATOM 789 OH TYR A 54 26.684 23.943 -18.027 1.00 25.04 O ATOM 0 H TYR A 54 21.166 20.403 -22.711 1.00 62.01 H new ATOM 0 HA TYR A 54 23.847 20.021 -21.961 1.00 33.33 H new ATOM 0 HB2 TYR A 54 22.314 22.096 -21.857 1.00 21.41 H new ATOM 0 HB3 TYR A 54 21.646 21.413 -20.388 1.00 21.41 H new ATOM 0 HD1 TYR A 54 25.128 21.902 -21.742 1.00 31.52 H new ATOM 0 HD2 TYR A 54 22.442 22.459 -18.478 1.00 62.33 H new ATOM 0 HE1 TYR A 54 26.917 22.986 -20.455 1.00 53.11 H new ATOM 0 HE2 TYR A 54 24.234 23.530 -17.184 1.00 32.53 H new ATOM 0 HH TYR A 54 26.342 24.204 -17.146 1.00 25.04 H new ATOM 799 N VAL A 55 21.642 18.665 -19.901 1.00 13.21 N ATOM 800 CA VAL A 55 21.529 17.749 -18.766 1.00 73.54 C ATOM 801 C VAL A 55 21.889 16.315 -19.158 1.00 63.52 C ATOM 802 O VAL A 55 22.476 15.576 -18.364 1.00 1.14 O ATOM 803 CB VAL A 55 20.120 17.774 -18.122 1.00 74.32 C ATOM 804 CG1 VAL A 55 19.774 19.174 -17.662 1.00 11.35 C ATOM 805 CG2 VAL A 55 19.052 17.248 -19.072 1.00 3.21 C ATOM 0 H VAL A 55 20.751 18.980 -20.285 1.00 13.21 H new ATOM 0 HA VAL A 55 22.246 18.104 -18.025 1.00 73.54 H new ATOM 0 HB VAL A 55 20.144 17.111 -17.257 1.00 74.32 H new ATOM 0 HG11 VAL A 55 18.781 19.174 -17.212 1.00 11.35 H new ATOM 0 HG12 VAL A 55 20.506 19.506 -16.926 1.00 11.35 H new ATOM 0 HG13 VAL A 55 19.785 19.851 -18.516 1.00 11.35 H new ATOM 0 HG21 VAL A 55 18.079 17.283 -18.581 1.00 3.21 H new ATOM 0 HG22 VAL A 55 19.028 17.866 -19.970 1.00 3.21 H new ATOM 0 HG23 VAL A 55 19.284 16.219 -19.346 1.00 3.21 H new ATOM 815 N GLU A 56 21.553 15.932 -20.383 1.00 10.40 N ATOM 816 CA GLU A 56 21.817 14.582 -20.863 1.00 61.52 C ATOM 817 C GLU A 56 23.308 14.362 -21.092 1.00 34.54 C ATOM 818 O GLU A 56 23.826 13.275 -20.837 1.00 73.34 O ATOM 819 CB GLU A 56 21.030 14.323 -22.147 1.00 74.35 C ATOM 820 CG GLU A 56 19.523 14.348 -21.938 1.00 71.41 C ATOM 821 CD GLU A 56 18.976 13.042 -21.402 1.00 3.14 C ATOM 822 OE1 GLU A 56 19.291 12.684 -20.254 1.00 12.33 O ATOM 823 OE2 GLU A 56 18.218 12.368 -22.132 1.00 13.14 O ATOM 0 H GLU A 56 21.096 16.539 -21.064 1.00 10.40 H new ATOM 0 HA GLU A 56 21.492 13.875 -20.100 1.00 61.52 H new ATOM 0 HB2 GLU A 56 21.300 15.074 -22.890 1.00 74.35 H new ATOM 0 HB3 GLU A 56 21.318 13.354 -22.554 1.00 74.35 H new ATOM 0 HG2 GLU A 56 19.271 15.152 -21.246 1.00 71.41 H new ATOM 0 HG3 GLU A 56 19.035 14.578 -22.885 1.00 71.41 H new ATOM 830 N LYS A 57 23.997 15.401 -21.558 1.00 70.11 N ATOM 831 CA LYS A 57 25.436 15.315 -21.808 1.00 60.22 C ATOM 832 C LYS A 57 26.253 15.264 -20.515 1.00 10.13 C ATOM 833 O LYS A 57 27.319 14.651 -20.477 1.00 34.22 O ATOM 834 CB LYS A 57 25.894 16.486 -22.673 1.00 64.25 C ATOM 835 CG LYS A 57 25.555 16.311 -24.139 1.00 75.40 C ATOM 836 CD LYS A 57 25.861 17.566 -24.926 1.00 11.15 C ATOM 837 CE LYS A 57 25.730 17.323 -26.416 1.00 5.52 C ATOM 838 NZ LYS A 57 25.708 18.592 -27.182 1.00 33.13 N ATOM 0 H LYS A 57 23.585 16.310 -21.770 1.00 70.11 H new ATOM 0 HA LYS A 57 25.613 14.379 -22.338 1.00 60.22 H new ATOM 0 HB2 LYS A 57 25.432 17.403 -22.307 1.00 64.25 H new ATOM 0 HB3 LYS A 57 26.972 16.608 -22.568 1.00 64.25 H new ATOM 0 HG2 LYS A 57 26.122 15.475 -24.548 1.00 75.40 H new ATOM 0 HG3 LYS A 57 24.499 16.062 -24.243 1.00 75.40 H new ATOM 0 HD2 LYS A 57 25.182 18.363 -24.624 1.00 11.15 H new ATOM 0 HD3 LYS A 57 26.872 17.905 -24.697 1.00 11.15 H new ATOM 0 HE2 LYS A 57 26.561 16.707 -26.758 1.00 5.52 H new ATOM 0 HE3 LYS A 57 24.816 16.763 -26.614 1.00 5.52 H new ATOM 0 HZ1 LYS A 57 25.686 18.382 -28.200 1.00 33.13 H new ATOM 0 HZ2 LYS A 57 24.863 19.139 -26.923 1.00 33.13 H new ATOM 0 HZ3 LYS A 57 26.560 19.146 -26.961 1.00 33.13 H new