USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 74 MET CE :methyl 172:sc= 0 (180deg=0) USER MOD Set 1.2: A 97 ASN : amide:sc= -0.0124 K(o=-0.012,f=-3.1) USER MOD Single : A 16 HIS : no HE2:sc= -1.4 K(o=-1.4,f=-4.1!) USER MOD Single : A 20 HIS :FLIP no HE2:sc= -1.8! C(o=-3.6!,f=-1.8!) USER MOD Single : A 49 LYS NZ :NH3+ 173:sc= 0.12 (180deg=0.108) USER MOD Single : A 53 SER OG : rot -46:sc= 0.434 USER MOD Single : A 54 ASN : amide:sc= 0.346 K(o=0.35,f=-1.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.206 USER MOD Single : A 57 SER OG : rot 180:sc= 0.0044 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 142:sc= 0.777 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 HIS : no HE2:sc= -2.72 K(o=-2.7,f=-5.1) USER MOD Single : A 76 SER OG : rot 47:sc= 0.228 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0252 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= 0.0219 K(o=0.022,f=-0.6) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= 0.00101 K(o=0.001,f=-2.6!) USER MOD Single : A 91 LYS NZ :NH3+ -167:sc= 0.929 (180deg=0.677) USER MOD Single : A 92 THR OG1 : rot -100:sc= -1.04 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.257 11.458 1.730 1.00 0.48 N ATOM 184 CA PHE A 14 -7.404 11.047 0.920 1.00 0.53 C ATOM 185 C PHE A 14 -7.093 9.762 0.158 1.00 0.49 C ATOM 186 O PHE A 14 -7.737 8.733 0.349 1.00 0.58 O ATOM 187 CB PHE A 14 -7.777 12.183 -0.040 1.00 0.64 C ATOM 188 CG PHE A 14 -8.772 11.831 -1.126 1.00 1.49 C ATOM 189 CD1 PHE A 14 -10.111 11.554 -0.799 1.00 1.71 C ATOM 190 CD2 PHE A 14 -8.367 11.819 -2.475 1.00 3.16 C ATOM 191 CE1 PHE A 14 -11.040 11.267 -1.814 1.00 2.51 C ATOM 192 CE2 PHE A 14 -9.293 11.524 -3.490 1.00 4.12 C ATOM 193 CZ PHE A 14 -10.631 11.251 -3.160 1.00 3.55 C ATOM 0 HA PHE A 14 -8.253 10.842 1.572 1.00 0.53 H new ATOM 0 HB2 PHE A 14 -8.183 13.008 0.545 1.00 0.64 H new ATOM 0 HB3 PHE A 14 -6.865 12.547 -0.514 1.00 0.64 H new ATOM 0 HD1 PHE A 14 -10.426 11.562 0.234 1.00 1.71 H new ATOM 0 HD2 PHE A 14 -7.341 12.037 -2.730 1.00 3.16 H new ATOM 0 HE1 PHE A 14 -12.069 11.059 -1.560 1.00 2.51 H new ATOM 0 HE2 PHE A 14 -8.976 11.507 -4.522 1.00 4.12 H new ATOM 0 HZ PHE A 14 -11.345 11.029 -3.939 1.00 3.55 H new ATOM 203 N ILE A 15 -6.085 9.792 -0.710 1.00 0.42 N ATOM 204 CA ILE A 15 -5.746 8.617 -1.500 1.00 0.45 C ATOM 205 C ILE A 15 -5.295 7.440 -0.621 1.00 0.39 C ATOM 206 O ILE A 15 -5.540 6.286 -0.967 1.00 0.45 O ATOM 207 CB ILE A 15 -4.699 8.965 -2.550 1.00 0.46 C ATOM 208 CG1 ILE A 15 -3.389 9.291 -1.829 1.00 0.39 C ATOM 209 CG2 ILE A 15 -5.197 10.099 -3.449 1.00 0.61 C ATOM 210 CD1 ILE A 15 -2.449 10.214 -2.582 1.00 0.59 C ATOM 0 H ILE A 15 -5.497 10.607 -0.881 1.00 0.42 H new ATOM 0 HA ILE A 15 -6.650 8.291 -2.014 1.00 0.45 H new ATOM 0 HB ILE A 15 -4.517 8.122 -3.216 1.00 0.46 H new ATOM 0 HG12 ILE A 15 -3.626 9.746 -0.867 1.00 0.39 H new ATOM 0 HG13 ILE A 15 -2.866 8.358 -1.620 1.00 0.39 H new ATOM 0 HG21 ILE A 15 -4.436 10.334 -4.193 1.00 0.61 H new ATOM 0 HG22 ILE A 15 -6.113 9.789 -3.952 1.00 0.61 H new ATOM 0 HG23 ILE A 15 -5.397 10.983 -2.843 1.00 0.61 H new ATOM 0 HD11 ILE A 15 -1.551 10.383 -1.987 1.00 0.59 H new ATOM 0 HD12 ILE A 15 -2.174 9.757 -3.532 1.00 0.59 H new ATOM 0 HD13 ILE A 15 -2.946 11.166 -2.768 1.00 0.59 H new ATOM 222 N HIS A 16 -4.628 7.706 0.509 1.00 0.33 N ATOM 223 CA HIS A 16 -4.257 6.664 1.457 1.00 0.33 C ATOM 224 C HIS A 16 -5.544 5.968 1.911 1.00 0.46 C ATOM 225 O HIS A 16 -5.633 4.744 1.946 1.00 0.40 O ATOM 226 CB HIS A 16 -3.492 7.307 2.631 1.00 0.38 C ATOM 227 CG HIS A 16 -3.091 6.413 3.780 1.00 0.45 C ATOM 228 ND1 HIS A 16 -1.831 6.357 4.343 1.00 0.51 N ATOM 229 CD2 HIS A 16 -3.913 5.615 4.526 1.00 0.76 C ATOM 230 CE1 HIS A 16 -1.871 5.494 5.374 1.00 0.62 C ATOM 231 NE2 HIS A 16 -3.127 5.025 5.501 1.00 0.84 N ATOM 0 H HIS A 16 -4.335 8.643 0.785 1.00 0.33 H new ATOM 0 HA HIS A 16 -3.599 5.919 1.010 1.00 0.33 H new ATOM 0 HB2 HIS A 16 -2.588 7.766 2.231 1.00 0.38 H new ATOM 0 HB3 HIS A 16 -4.107 8.113 3.032 1.00 0.38 H new ATOM 0 HD1 HIS A 16 -1.012 6.879 4.031 1.00 0.51 H new ATOM 0 HD2 HIS A 16 -4.974 5.472 4.382 1.00 0.76 H new ATOM 0 HE1 HIS A 16 -1.033 5.222 5.998 1.00 0.62 H new ATOM 240 N GLU A 17 -6.543 6.751 2.310 1.00 0.63 N ATOM 241 CA GLU A 17 -7.815 6.260 2.806 1.00 0.73 C ATOM 242 C GLU A 17 -8.505 5.445 1.729 1.00 0.75 C ATOM 243 O GLU A 17 -9.083 4.426 2.064 1.00 0.79 O ATOM 244 CB GLU A 17 -8.704 7.402 3.317 1.00 0.82 C ATOM 245 CG GLU A 17 -8.257 7.802 4.729 1.00 0.90 C ATOM 246 CD GLU A 17 -9.057 8.980 5.286 1.00 1.30 C ATOM 247 OE1 GLU A 17 -10.296 8.970 5.109 1.00 2.73 O ATOM 248 OE2 GLU A 17 -8.419 9.853 5.916 1.00 1.74 O ATOM 0 H GLU A 17 -6.484 7.769 2.295 1.00 0.63 H new ATOM 0 HA GLU A 17 -7.628 5.611 3.662 1.00 0.73 H new ATOM 0 HB2 GLU A 17 -8.637 8.258 2.646 1.00 0.82 H new ATOM 0 HB3 GLU A 17 -9.748 7.088 3.329 1.00 0.82 H new ATOM 0 HG2 GLU A 17 -8.364 6.947 5.396 1.00 0.90 H new ATOM 0 HG3 GLU A 17 -7.199 8.062 4.711 1.00 0.90 H new ATOM 255 N PHE A 18 -8.397 5.822 0.453 1.00 0.75 N ATOM 256 CA PHE A 18 -8.878 5.008 -0.659 1.00 0.84 C ATOM 257 C PHE A 18 -8.262 3.617 -0.600 1.00 0.72 C ATOM 258 O PHE A 18 -8.986 2.624 -0.630 1.00 0.78 O ATOM 259 CB PHE A 18 -8.562 5.718 -1.984 1.00 0.92 C ATOM 260 CG PHE A 18 -9.499 5.374 -3.122 1.00 1.44 C ATOM 261 CD1 PHE A 18 -9.379 4.149 -3.804 1.00 3.22 C ATOM 262 CD2 PHE A 18 -10.485 6.299 -3.514 1.00 1.73 C ATOM 263 CE1 PHE A 18 -10.235 3.856 -4.881 1.00 3.78 C ATOM 264 CE2 PHE A 18 -11.345 6.002 -4.584 1.00 2.04 C ATOM 265 CZ PHE A 18 -11.218 4.784 -5.271 1.00 2.69 C ATOM 0 H PHE A 18 -7.972 6.703 0.164 1.00 0.75 H new ATOM 0 HA PHE A 18 -9.959 4.886 -0.588 1.00 0.84 H new ATOM 0 HB2 PHE A 18 -8.591 6.795 -1.820 1.00 0.92 H new ATOM 0 HB3 PHE A 18 -7.543 5.468 -2.281 1.00 0.92 H new ATOM 0 HD1 PHE A 18 -8.629 3.433 -3.500 1.00 3.22 H new ATOM 0 HD2 PHE A 18 -10.580 7.239 -2.991 1.00 1.73 H new ATOM 0 HE1 PHE A 18 -10.138 2.919 -5.409 1.00 3.78 H new ATOM 0 HE2 PHE A 18 -12.105 6.711 -4.879 1.00 2.04 H new ATOM 0 HZ PHE A 18 -11.875 4.560 -6.099 1.00 2.69 H new ATOM 275 N GLY A 19 -6.936 3.537 -0.461 1.00 0.58 N ATOM 276 CA GLY A 19 -6.268 2.262 -0.239 1.00 0.51 C ATOM 277 C GLY A 19 -6.947 1.462 0.866 1.00 0.45 C ATOM 278 O GLY A 19 -7.274 0.289 0.697 1.00 0.47 O ATOM 0 H GLY A 19 -6.309 4.341 -0.499 1.00 0.58 H new ATOM 0 HA2 GLY A 19 -6.270 1.683 -1.163 1.00 0.51 H new ATOM 0 HA3 GLY A 19 -5.225 2.437 0.025 1.00 0.51 H new ATOM 282 N HIS A 20 -7.178 2.097 2.012 1.00 0.43 N ATOM 283 CA HIS A 20 -7.771 1.405 3.140 1.00 0.44 C ATOM 284 C HIS A 20 -9.185 0.937 2.824 1.00 0.50 C ATOM 285 O HIS A 20 -9.524 -0.199 3.121 1.00 0.53 O ATOM 286 CB HIS A 20 -7.736 2.298 4.383 1.00 0.52 C ATOM 287 CG HIS A 20 -7.655 1.505 5.659 1.00 0.69 C ATOM 288 ND1 HIS A 20 -8.337 0.356 5.946 1.00 0.64 N flip ATOM 289 CD2 HIS A 20 -6.837 1.794 6.730 1.00 1.79 C flip ATOM 290 CE1 HIS A 20 -7.944 -0.046 7.201 1.00 1.06 C flip ATOM 291 NE2 HIS A 20 -7.029 0.838 7.653 1.00 1.97 N flip ATOM 0 H HIS A 20 -6.964 3.080 2.178 1.00 0.43 H new ATOM 0 HA HIS A 20 -7.182 0.512 3.346 1.00 0.44 H new ATOM 0 HB2 HIS A 20 -6.879 2.969 4.321 1.00 0.52 H new ATOM 0 HB3 HIS A 20 -8.629 2.923 4.403 1.00 0.52 H new ATOM 0 HD1 HIS A 20 -9.011 -0.115 5.343 1.00 0.64 H new ATOM 0 HD2 HIS A 20 -6.165 2.635 6.812 1.00 1.79 H new ATOM 0 HE1 HIS A 20 -8.304 -0.915 7.731 1.00 1.06 H new ATOM 300 N ALA A 21 -10.013 1.779 2.216 1.00 0.61 N ATOM 301 CA ALA A 21 -11.389 1.459 1.897 1.00 0.71 C ATOM 302 C ALA A 21 -11.424 0.189 1.054 1.00 0.65 C ATOM 303 O ALA A 21 -12.334 -0.625 1.191 1.00 0.67 O ATOM 304 CB ALA A 21 -12.041 2.640 1.176 1.00 0.96 C ATOM 0 H ALA A 21 -9.737 2.718 1.928 1.00 0.61 H new ATOM 0 HA ALA A 21 -11.957 1.277 2.809 1.00 0.71 H new ATOM 0 HB1 ALA A 21 -13.076 2.395 0.938 1.00 0.96 H new ATOM 0 HB2 ALA A 21 -12.015 3.519 1.820 1.00 0.96 H new ATOM 0 HB3 ALA A 21 -11.497 2.849 0.255 1.00 0.96 H new ATOM 310 N VAL A 22 -10.414 -0.006 0.204 1.00 0.65 N ATOM 311 CA VAL A 22 -10.326 -1.255 -0.541 1.00 0.74 C ATOM 312 C VAL A 22 -10.014 -2.441 0.367 1.00 0.64 C ATOM 313 O VAL A 22 -10.645 -3.487 0.223 1.00 0.71 O ATOM 314 CB VAL A 22 -9.351 -1.114 -1.725 1.00 0.88 C ATOM 315 CG1 VAL A 22 -9.204 -2.423 -2.509 1.00 1.03 C ATOM 316 CG2 VAL A 22 -9.847 -0.039 -2.701 1.00 1.05 C ATOM 0 H VAL A 22 -9.668 0.665 0.020 1.00 0.65 H new ATOM 0 HA VAL A 22 -11.306 -1.471 -0.967 1.00 0.74 H new ATOM 0 HB VAL A 22 -8.386 -0.839 -1.300 1.00 0.88 H new ATOM 0 HG11 VAL A 22 -8.507 -2.277 -3.334 1.00 1.03 H new ATOM 0 HG12 VAL A 22 -8.825 -3.202 -1.848 1.00 1.03 H new ATOM 0 HG13 VAL A 22 -10.175 -2.722 -2.903 1.00 1.03 H new ATOM 0 HG21 VAL A 22 -9.147 0.049 -3.532 1.00 1.05 H new ATOM 0 HG22 VAL A 22 -10.829 -0.319 -3.082 1.00 1.05 H new ATOM 0 HG23 VAL A 22 -9.917 0.918 -2.183 1.00 1.05 H new ATOM 326 N ASP A 23 -9.098 -2.297 1.324 1.00 0.54 N ATOM 327 CA ASP A 23 -8.851 -3.341 2.322 1.00 0.54 C ATOM 328 C ASP A 23 -10.113 -3.658 3.122 1.00 0.47 C ATOM 329 O ASP A 23 -10.325 -4.771 3.601 1.00 0.54 O ATOM 330 CB ASP A 23 -7.739 -2.920 3.288 1.00 0.58 C ATOM 331 CG ASP A 23 -7.064 -4.147 3.897 1.00 0.94 C ATOM 332 OD1 ASP A 23 -6.261 -4.763 3.168 1.00 1.44 O ATOM 333 OD2 ASP A 23 -7.358 -4.483 5.064 1.00 2.34 O ATOM 0 H ASP A 23 -8.514 -1.468 1.431 1.00 0.54 H new ATOM 0 HA ASP A 23 -8.543 -4.235 1.780 1.00 0.54 H new ATOM 0 HB2 ASP A 23 -7.001 -2.316 2.760 1.00 0.58 H new ATOM 0 HB3 ASP A 23 -8.154 -2.296 4.079 1.00 0.58 H new ATOM 692 N ASP A 46 3.923 -11.606 5.435 1.00 0.60 N ATOM 693 CA ASP A 46 5.105 -11.888 4.624 1.00 0.52 C ATOM 694 C ASP A 46 5.544 -10.601 3.929 1.00 0.43 C ATOM 695 O ASP A 46 6.555 -9.997 4.280 1.00 0.42 O ATOM 696 CB ASP A 46 4.707 -12.991 3.638 1.00 0.74 C ATOM 697 CG ASP A 46 5.837 -13.513 2.755 1.00 1.15 C ATOM 698 OD1 ASP A 46 7.011 -13.326 3.131 1.00 1.71 O ATOM 699 OD2 ASP A 46 5.485 -14.111 1.709 1.00 2.48 O ATOM 0 HA ASP A 46 5.954 -12.231 5.215 1.00 0.52 H new ATOM 0 HB2 ASP A 46 4.292 -13.827 4.201 1.00 0.74 H new ATOM 0 HB3 ASP A 46 3.911 -12.613 2.996 1.00 0.74 H new ATOM 704 N ILE A 47 4.698 -10.109 3.018 1.00 0.41 N ATOM 705 CA ILE A 47 4.856 -8.838 2.320 1.00 0.36 C ATOM 706 C ILE A 47 5.132 -7.727 3.348 1.00 0.32 C ATOM 707 O ILE A 47 6.128 -7.014 3.277 1.00 0.32 O ATOM 708 CB ILE A 47 3.585 -8.585 1.473 1.00 0.38 C ATOM 709 CG1 ILE A 47 3.307 -9.663 0.411 1.00 0.44 C ATOM 710 CG2 ILE A 47 3.606 -7.206 0.816 1.00 0.40 C ATOM 711 CD1 ILE A 47 4.128 -9.452 -0.855 1.00 0.44 C ATOM 0 H ILE A 47 3.853 -10.608 2.739 1.00 0.41 H new ATOM 0 HA ILE A 47 5.707 -8.854 1.639 1.00 0.36 H new ATOM 0 HB ILE A 47 2.766 -8.633 2.191 1.00 0.38 H new ATOM 0 HG12 ILE A 47 3.530 -10.646 0.827 1.00 0.44 H new ATOM 0 HG13 ILE A 47 2.247 -9.657 0.159 1.00 0.44 H new ATOM 0 HG21 ILE A 47 2.697 -7.068 0.231 1.00 0.40 H new ATOM 0 HG22 ILE A 47 3.662 -6.437 1.586 1.00 0.40 H new ATOM 0 HG23 ILE A 47 4.474 -7.128 0.161 1.00 0.40 H new ATOM 0 HD11 ILE A 47 3.897 -10.238 -1.574 1.00 0.44 H new ATOM 0 HD12 ILE A 47 3.886 -8.481 -1.288 1.00 0.44 H new ATOM 0 HD13 ILE A 47 5.190 -9.486 -0.610 1.00 0.44 H new ATOM 723 N PHE A 48 4.260 -7.587 4.344 1.00 0.31 N ATOM 724 CA PHE A 48 4.414 -6.580 5.384 1.00 0.29 C ATOM 725 C PHE A 48 5.690 -6.757 6.212 1.00 0.29 C ATOM 726 O PHE A 48 6.170 -5.795 6.798 1.00 0.31 O ATOM 727 CB PHE A 48 3.178 -6.638 6.287 1.00 0.34 C ATOM 728 CG PHE A 48 3.270 -5.750 7.510 1.00 0.32 C ATOM 729 CD1 PHE A 48 3.526 -4.382 7.348 1.00 0.29 C ATOM 730 CD2 PHE A 48 3.156 -6.289 8.804 1.00 0.37 C ATOM 731 CE1 PHE A 48 3.677 -3.551 8.464 1.00 0.31 C ATOM 732 CE2 PHE A 48 3.239 -5.444 9.927 1.00 0.38 C ATOM 733 CZ PHE A 48 3.518 -4.076 9.757 1.00 0.35 C ATOM 0 H PHE A 48 3.429 -8.169 4.450 1.00 0.31 H new ATOM 0 HA PHE A 48 4.506 -5.605 4.905 1.00 0.29 H new ATOM 0 HB2 PHE A 48 2.302 -6.350 5.706 1.00 0.34 H new ATOM 0 HB3 PHE A 48 3.023 -7.668 6.609 1.00 0.34 H new ATOM 0 HD1 PHE A 48 3.607 -3.966 6.355 1.00 0.29 H new ATOM 0 HD2 PHE A 48 3.005 -7.350 8.936 1.00 0.37 H new ATOM 0 HE1 PHE A 48 3.916 -2.506 8.331 1.00 0.31 H new ATOM 0 HE2 PHE A 48 3.089 -5.846 10.918 1.00 0.38 H new ATOM 0 HZ PHE A 48 3.610 -3.431 10.618 1.00 0.35 H new ATOM 743 N LYS A 49 6.250 -7.958 6.347 1.00 0.33 N ATOM 744 CA LYS A 49 7.405 -8.082 7.227 1.00 0.36 C ATOM 745 C LYS A 49 8.641 -7.446 6.622 1.00 0.36 C ATOM 746 O LYS A 49 9.387 -6.779 7.331 1.00 0.38 O ATOM 747 CB LYS A 49 7.677 -9.542 7.588 1.00 0.43 C ATOM 748 CG LYS A 49 6.627 -10.067 8.567 1.00 0.68 C ATOM 749 CD LYS A 49 6.664 -9.373 9.931 1.00 1.21 C ATOM 750 CE LYS A 49 5.589 -8.283 10.002 1.00 0.80 C ATOM 751 NZ LYS A 49 5.558 -7.638 11.328 1.00 0.94 N ATOM 0 H LYS A 49 5.943 -8.814 5.886 1.00 0.33 H new ATOM 0 HA LYS A 49 7.165 -7.543 8.144 1.00 0.36 H new ATOM 0 HB2 LYS A 49 7.674 -10.151 6.684 1.00 0.43 H new ATOM 0 HB3 LYS A 49 8.669 -9.633 8.030 1.00 0.43 H new ATOM 0 HG2 LYS A 49 5.637 -9.938 8.129 1.00 0.68 H new ATOM 0 HG3 LYS A 49 6.776 -11.137 8.708 1.00 0.68 H new ATOM 0 HD2 LYS A 49 6.503 -10.104 10.723 1.00 1.21 H new ATOM 0 HD3 LYS A 49 7.648 -8.934 10.097 1.00 1.21 H new ATOM 0 HE2 LYS A 49 5.780 -7.532 9.236 1.00 0.80 H new ATOM 0 HE3 LYS A 49 4.613 -8.718 9.785 1.00 0.80 H new ATOM 0 HZ1 LYS A 49 4.904 -6.829 11.305 1.00 0.94 H new ATOM 0 HZ2 LYS A 49 5.236 -8.324 12.040 1.00 0.94 H new ATOM 0 HZ3 LYS A 49 6.512 -7.305 11.575 1.00 0.94 H new ATOM 765 N GLU A 50 8.885 -7.707 5.343 1.00 0.36 N ATOM 766 CA GLU A 50 10.065 -7.195 4.666 1.00 0.40 C ATOM 767 C GLU A 50 9.705 -5.800 4.144 1.00 0.37 C ATOM 768 O GLU A 50 10.185 -4.772 4.620 1.00 0.45 O ATOM 769 CB GLU A 50 10.448 -8.211 3.569 1.00 0.44 C ATOM 770 CG GLU A 50 11.949 -8.406 3.319 1.00 1.20 C ATOM 771 CD GLU A 50 12.655 -7.197 2.711 1.00 2.48 C ATOM 772 OE1 GLU A 50 12.676 -6.152 3.394 1.00 3.63 O ATOM 773 OE2 GLU A 50 13.222 -7.363 1.607 1.00 3.71 O ATOM 0 H GLU A 50 8.276 -8.274 4.753 1.00 0.36 H new ATOM 0 HA GLU A 50 10.940 -7.085 5.307 1.00 0.40 H new ATOM 0 HB2 GLU A 50 10.016 -9.177 3.831 1.00 0.44 H new ATOM 0 HB3 GLU A 50 9.983 -7.897 2.634 1.00 0.44 H new ATOM 0 HG2 GLU A 50 12.432 -8.655 4.264 1.00 1.20 H new ATOM 0 HG3 GLU A 50 12.085 -9.261 2.657 1.00 1.20 H new ATOM 780 N GLU A 51 8.753 -5.760 3.213 1.00 0.33 N ATOM 781 CA GLU A 51 8.424 -4.554 2.475 1.00 0.37 C ATOM 782 C GLU A 51 7.855 -3.497 3.420 1.00 0.30 C ATOM 783 O GLU A 51 8.130 -2.301 3.282 1.00 0.30 O ATOM 784 CB GLU A 51 7.429 -4.871 1.358 1.00 0.46 C ATOM 785 CG GLU A 51 7.700 -6.194 0.620 1.00 0.91 C ATOM 786 CD GLU A 51 9.150 -6.384 0.212 1.00 0.84 C ATOM 787 OE1 GLU A 51 9.761 -5.396 -0.231 1.00 2.16 O ATOM 788 OE2 GLU A 51 9.600 -7.547 0.286 1.00 1.95 O ATOM 0 H GLU A 51 8.189 -6.569 2.953 1.00 0.33 H new ATOM 0 HA GLU A 51 9.333 -4.159 2.022 1.00 0.37 H new ATOM 0 HB2 GLU A 51 6.425 -4.905 1.781 1.00 0.46 H new ATOM 0 HB3 GLU A 51 7.443 -4.056 0.634 1.00 0.46 H new ATOM 0 HG2 GLU A 51 7.401 -7.024 1.260 1.00 0.91 H new ATOM 0 HG3 GLU A 51 7.073 -6.237 -0.271 1.00 0.91 H new ATOM 795 N GLY A 52 7.085 -3.940 4.418 1.00 0.28 N ATOM 796 CA GLY A 52 6.586 -3.139 5.517 1.00 0.27 C ATOM 797 C GLY A 52 7.659 -2.678 6.501 1.00 0.27 C ATOM 798 O GLY A 52 7.395 -2.559 7.693 1.00 0.29 O ATOM 0 H GLY A 52 6.784 -4.913 4.476 1.00 0.28 H new ATOM 0 HA2 GLY A 52 6.082 -2.262 5.111 1.00 0.27 H new ATOM 0 HA3 GLY A 52 5.837 -3.715 6.059 1.00 0.27 H new ATOM 802 N SER A 53 8.852 -2.330 6.024 1.00 0.29 N ATOM 803 CA SER A 53 9.737 -1.424 6.732 1.00 0.33 C ATOM 804 C SER A 53 10.564 -0.598 5.740 1.00 0.34 C ATOM 805 O SER A 53 11.634 -0.121 6.114 1.00 0.48 O ATOM 806 CB SER A 53 10.620 -2.243 7.681 1.00 0.40 C ATOM 807 OG SER A 53 11.309 -1.392 8.578 1.00 1.82 O ATOM 0 H SER A 53 9.226 -2.670 5.138 1.00 0.29 H new ATOM 0 HA SER A 53 9.158 -0.714 7.323 1.00 0.33 H new ATOM 0 HB2 SER A 53 10.006 -2.949 8.240 1.00 0.40 H new ATOM 0 HB3 SER A 53 11.336 -2.830 7.105 1.00 0.40 H new ATOM 0 HG SER A 53 11.699 -0.642 8.083 1.00 1.82 H new ATOM 813 N ASN A 54 10.096 -0.423 4.494 1.00 0.36 N ATOM 814 CA ASN A 54 10.955 0.045 3.405 1.00 0.44 C ATOM 815 C ASN A 54 10.330 1.149 2.552 1.00 0.56 C ATOM 816 O ASN A 54 11.042 1.900 1.884 1.00 1.00 O ATOM 817 CB ASN A 54 11.336 -1.153 2.519 1.00 0.49 C ATOM 818 CG ASN A 54 12.749 -1.035 1.962 1.00 0.68 C ATOM 819 OD1 ASN A 54 13.588 -0.316 2.491 1.00 1.32 O ATOM 820 ND2 ASN A 54 13.056 -1.756 0.894 1.00 1.78 N ATOM 0 H ASN A 54 9.129 -0.599 4.220 1.00 0.36 H new ATOM 0 HA ASN A 54 11.838 0.489 3.865 1.00 0.44 H new ATOM 0 HB2 ASN A 54 11.252 -2.072 3.099 1.00 0.49 H new ATOM 0 HB3 ASN A 54 10.628 -1.231 1.694 1.00 0.49 H new ATOM 0 HD21 ASN A 54 13.998 -1.716 0.505 1.00 1.78 H new ATOM 0 HD22 ASN A 54 12.350 -2.352 0.461 1.00 1.78 H new ATOM 827 N LEU A 55 8.998 1.244 2.540 1.00 0.29 N ATOM 828 CA LEU A 55 8.317 2.316 1.823 1.00 0.31 C ATOM 829 C LEU A 55 8.399 3.623 2.608 1.00 0.39 C ATOM 830 O LEU A 55 8.479 4.701 2.029 1.00 0.45 O ATOM 831 CB LEU A 55 6.846 1.950 1.565 1.00 0.28 C ATOM 832 CG LEU A 55 6.643 0.550 0.964 1.00 0.25 C ATOM 833 CD1 LEU A 55 5.198 0.411 0.476 1.00 0.33 C ATOM 834 CD2 LEU A 55 7.628 0.268 -0.172 1.00 0.30 C ATOM 0 H LEU A 55 8.375 0.593 3.018 1.00 0.29 H new ATOM 0 HA LEU A 55 8.816 2.450 0.863 1.00 0.31 H new ATOM 0 HB2 LEU A 55 6.297 2.013 2.505 1.00 0.28 H new ATOM 0 HB3 LEU A 55 6.412 2.689 0.892 1.00 0.28 H new ATOM 0 HG LEU A 55 6.838 -0.188 1.742 1.00 0.25 H new ATOM 0 HD11 LEU A 55 5.052 -0.581 0.049 1.00 0.33 H new ATOM 0 HD12 LEU A 55 4.516 0.549 1.315 1.00 0.33 H new ATOM 0 HD13 LEU A 55 4.996 1.166 -0.284 1.00 0.33 H new ATOM 0 HD21 LEU A 55 7.450 -0.732 -0.568 1.00 0.30 H new ATOM 0 HD22 LEU A 55 7.489 1.003 -0.965 1.00 0.30 H new ATOM 0 HD23 LEU A 55 8.648 0.332 0.207 1.00 0.30 H new ATOM 846 N THR A 56 8.312 3.523 3.934 1.00 0.40 N ATOM 847 CA THR A 56 8.279 4.638 4.873 1.00 0.47 C ATOM 848 C THR A 56 8.129 4.041 6.276 1.00 0.48 C ATOM 849 O THR A 56 7.833 2.852 6.414 1.00 0.43 O ATOM 850 CB THR A 56 7.166 5.655 4.524 1.00 0.51 C ATOM 851 OG1 THR A 56 6.909 6.521 5.614 1.00 0.61 O ATOM 852 CG2 THR A 56 5.844 5.002 4.131 1.00 0.46 C ATOM 0 H THR A 56 8.260 2.618 4.402 1.00 0.40 H new ATOM 0 HA THR A 56 9.202 5.216 4.819 1.00 0.47 H new ATOM 0 HB THR A 56 7.549 6.206 3.665 1.00 0.51 H new ATOM 0 HG1 THR A 56 6.203 7.155 5.369 1.00 0.61 H new ATOM 0 HG21 THR A 56 5.111 5.775 3.900 1.00 0.46 H new ATOM 0 HG22 THR A 56 5.996 4.372 3.254 1.00 0.46 H new ATOM 0 HG23 THR A 56 5.480 4.392 4.958 1.00 0.46 H new ATOM 860 N SER A 57 8.280 4.852 7.324 1.00 0.58 N ATOM 861 CA SER A 57 7.928 4.464 8.680 1.00 0.60 C ATOM 862 C SER A 57 6.441 4.117 8.775 1.00 0.55 C ATOM 863 O SER A 57 6.074 3.205 9.510 1.00 0.52 O ATOM 864 CB SER A 57 8.286 5.602 9.635 1.00 0.72 C ATOM 865 OG SER A 57 9.594 6.057 9.355 1.00 1.20 O ATOM 0 H SER A 57 8.652 5.799 7.250 1.00 0.58 H new ATOM 0 HA SER A 57 8.491 3.573 8.959 1.00 0.60 H new ATOM 0 HB2 SER A 57 7.574 6.420 9.526 1.00 0.72 H new ATOM 0 HB3 SER A 57 8.222 5.259 10.667 1.00 0.72 H new ATOM 0 HG SER A 57 9.824 6.788 9.966 1.00 1.20 H new ATOM 871 N TYR A 58 5.582 4.796 8.004 1.00 0.58 N ATOM 872 CA TYR A 58 4.154 4.468 7.927 1.00 0.58 C ATOM 873 C TYR A 58 3.903 3.116 7.252 1.00 0.49 C ATOM 874 O TYR A 58 2.781 2.621 7.255 1.00 0.63 O ATOM 875 CB TYR A 58 3.388 5.566 7.166 1.00 0.70 C ATOM 876 CG TYR A 58 2.544 6.476 8.033 1.00 0.91 C ATOM 877 CD1 TYR A 58 1.651 5.922 8.969 1.00 0.84 C ATOM 878 CD2 TYR A 58 2.597 7.872 7.857 1.00 1.19 C ATOM 879 CE1 TYR A 58 0.841 6.757 9.755 1.00 1.02 C ATOM 880 CE2 TYR A 58 1.766 8.714 8.618 1.00 1.38 C ATOM 881 CZ TYR A 58 0.882 8.156 9.573 1.00 1.29 C ATOM 882 OH TYR A 58 0.054 8.958 10.301 1.00 1.47 O ATOM 0 H TYR A 58 5.856 5.585 7.419 1.00 0.58 H new ATOM 0 HA TYR A 58 3.791 4.405 8.953 1.00 0.58 H new ATOM 0 HB2 TYR A 58 4.106 6.175 6.617 1.00 0.70 H new ATOM 0 HB3 TYR A 58 2.742 5.092 6.427 1.00 0.70 H new ATOM 0 HD1 TYR A 58 1.589 4.850 9.083 1.00 0.84 H new ATOM 0 HD2 TYR A 58 3.278 8.298 7.135 1.00 1.19 H new ATOM 0 HE1 TYR A 58 0.186 6.329 10.499 1.00 1.02 H new ATOM 0 HE2 TYR A 58 1.802 9.784 8.474 1.00 1.38 H new ATOM 0 HH TYR A 58 0.208 9.895 10.057 1.00 1.47 H new ATOM 892 N GLY A 59 4.933 2.507 6.666 1.00 0.44 N ATOM 893 CA GLY A 59 4.844 1.170 6.123 1.00 0.36 C ATOM 894 C GLY A 59 5.155 0.126 7.185 1.00 0.30 C ATOM 895 O GLY A 59 5.042 -1.054 6.892 1.00 0.32 O ATOM 0 H GLY A 59 5.852 2.936 6.559 1.00 0.44 H new ATOM 0 HA2 GLY A 59 3.843 1.002 5.725 1.00 0.36 H new ATOM 0 HA3 GLY A 59 5.540 1.065 5.291 1.00 0.36 H new ATOM 899 N ARG A 60 5.534 0.525 8.403 1.00 0.30 N ATOM 900 CA ARG A 60 5.912 -0.393 9.472 1.00 0.31 C ATOM 901 C ARG A 60 4.985 -0.284 10.684 1.00 0.33 C ATOM 902 O ARG A 60 5.127 -1.047 11.638 1.00 0.40 O ATOM 903 CB ARG A 60 7.345 -0.067 9.910 1.00 0.40 C ATOM 904 CG ARG A 60 8.071 -1.252 10.566 1.00 0.54 C ATOM 905 CD ARG A 60 9.321 -0.762 11.303 1.00 1.25 C ATOM 906 NE ARG A 60 9.142 -0.792 12.765 1.00 1.11 N ATOM 907 CZ ARG A 60 9.222 -1.891 13.529 1.00 1.53 C ATOM 908 NH1 ARG A 60 9.477 -3.076 12.973 1.00 3.53 N ATOM 909 NH2 ARG A 60 9.048 -1.804 14.849 1.00 1.81 N ATOM 0 H ARG A 60 5.586 1.507 8.673 1.00 0.30 H new ATOM 0 HA ARG A 60 5.835 -1.410 9.088 1.00 0.31 H new ATOM 0 HB2 ARG A 60 7.916 0.263 9.042 1.00 0.40 H new ATOM 0 HB3 ARG A 60 7.321 0.767 10.611 1.00 0.40 H new ATOM 0 HG2 ARG A 60 7.403 -1.757 11.264 1.00 0.54 H new ATOM 0 HG3 ARG A 60 8.350 -1.983 9.807 1.00 0.54 H new ATOM 0 HD2 ARG A 60 10.172 -1.385 11.028 1.00 1.25 H new ATOM 0 HD3 ARG A 60 9.554 0.255 10.986 1.00 1.25 H new ATOM 0 HE ARG A 60 8.942 0.092 13.232 1.00 1.11 H new ATOM 0 HH11 ARG A 60 9.612 -3.148 11.964 1.00 3.53 H new ATOM 0 HH12 ARG A 60 9.537 -3.911 13.556 1.00 3.53 H new ATOM 0 HH21 ARG A 60 8.854 -0.900 15.279 1.00 1.81 H new ATOM 0 HH22 ARG A 60 9.109 -2.642 15.428 1.00 1.81 H new ATOM 923 N THR A 61 4.093 0.706 10.685 1.00 0.35 N ATOM 924 CA THR A 61 3.027 0.870 11.668 1.00 0.45 C ATOM 925 C THR A 61 2.012 -0.273 11.504 1.00 0.51 C ATOM 926 O THR A 61 2.389 -1.392 11.162 1.00 0.74 O ATOM 927 CB THR A 61 2.417 2.270 11.475 1.00 0.52 C ATOM 928 OG1 THR A 61 2.101 2.457 10.124 1.00 0.73 O ATOM 929 CG2 THR A 61 3.369 3.389 11.865 1.00 0.89 C ATOM 0 H THR A 61 4.094 1.440 9.977 1.00 0.35 H new ATOM 0 HA THR A 61 3.396 0.809 12.692 1.00 0.45 H new ATOM 0 HB THR A 61 1.538 2.314 12.118 1.00 0.52 H new ATOM 0 HG1 THR A 61 1.260 2.955 10.051 1.00 0.73 H new ATOM 0 HG21 THR A 61 2.883 4.352 11.707 1.00 0.89 H new ATOM 0 HG22 THR A 61 3.639 3.287 12.916 1.00 0.89 H new ATOM 0 HG23 THR A 61 4.268 3.332 11.252 1.00 0.89 H new ATOM 937 N ASN A 62 0.718 -0.061 11.771 1.00 0.57 N ATOM 938 CA ASN A 62 -0.249 -1.122 11.531 1.00 0.59 C ATOM 939 C ASN A 62 -0.166 -1.555 10.069 1.00 0.57 C ATOM 940 O ASN A 62 -0.005 -0.721 9.180 1.00 0.57 O ATOM 941 CB ASN A 62 -1.673 -0.661 11.875 1.00 0.68 C ATOM 942 CG ASN A 62 -2.012 -0.943 13.329 1.00 1.17 C ATOM 943 OD1 ASN A 62 -1.481 -0.304 14.226 1.00 2.53 O ATOM 944 ND2 ASN A 62 -2.891 -1.902 13.589 1.00 1.28 N ATOM 0 H ASN A 62 0.332 0.807 12.141 1.00 0.57 H new ATOM 0 HA ASN A 62 -0.012 -1.968 12.176 1.00 0.59 H new ATOM 0 HB2 ASN A 62 -1.769 0.407 11.678 1.00 0.68 H new ATOM 0 HB3 ASN A 62 -2.388 -1.170 11.228 1.00 0.68 H new ATOM 0 HD21 ASN A 62 -3.137 -2.120 14.555 1.00 1.28 H new ATOM 0 HD22 ASN A 62 -3.321 -2.421 12.823 1.00 1.28 H new ATOM 951 N GLU A 63 -0.341 -2.852 9.808 1.00 0.58 N ATOM 952 CA GLU A 63 -0.325 -3.378 8.449 1.00 0.57 C ATOM 953 C GLU A 63 -1.383 -2.670 7.599 1.00 0.59 C ATOM 954 O GLU A 63 -1.181 -2.395 6.425 1.00 0.66 O ATOM 955 CB GLU A 63 -0.512 -4.898 8.492 1.00 0.61 C ATOM 956 CG GLU A 63 -0.212 -5.555 7.138 1.00 0.79 C ATOM 957 CD GLU A 63 -1.327 -5.421 6.099 1.00 2.36 C ATOM 958 OE1 GLU A 63 -2.508 -5.394 6.508 1.00 3.28 O ATOM 959 OE2 GLU A 63 -0.978 -5.382 4.900 1.00 3.58 O ATOM 0 H GLU A 63 -0.496 -3.558 10.528 1.00 0.58 H new ATOM 0 HA GLU A 63 0.637 -3.181 7.976 1.00 0.57 H new ATOM 0 HB2 GLU A 63 0.143 -5.322 9.253 1.00 0.61 H new ATOM 0 HB3 GLU A 63 -1.535 -5.129 8.788 1.00 0.61 H new ATOM 0 HG2 GLU A 63 0.699 -5.116 6.731 1.00 0.79 H new ATOM 0 HG3 GLU A 63 -0.011 -6.614 7.300 1.00 0.79 H new ATOM 966 N ALA A 64 -2.495 -2.286 8.218 1.00 0.57 N ATOM 967 CA ALA A 64 -3.545 -1.538 7.555 1.00 0.56 C ATOM 968 C ALA A 64 -3.039 -0.231 6.937 1.00 0.50 C ATOM 969 O ALA A 64 -3.534 0.212 5.901 1.00 0.51 O ATOM 970 CB ALA A 64 -4.655 -1.290 8.572 1.00 0.63 C ATOM 0 H ALA A 64 -2.689 -2.489 9.199 1.00 0.57 H new ATOM 0 HA ALA A 64 -3.926 -2.120 6.716 1.00 0.56 H new ATOM 0 HB1 ALA A 64 -5.461 -0.728 8.101 1.00 0.63 H new ATOM 0 HB2 ALA A 64 -5.040 -2.245 8.931 1.00 0.63 H new ATOM 0 HB3 ALA A 64 -4.258 -0.720 9.412 1.00 0.63 H new ATOM 976 N GLU A 65 -2.082 0.429 7.586 1.00 0.49 N ATOM 977 CA GLU A 65 -1.462 1.620 7.037 1.00 0.43 C ATOM 978 C GLU A 65 -0.487 1.261 5.938 1.00 0.34 C ATOM 979 O GLU A 65 -0.469 1.947 4.927 1.00 0.37 O ATOM 980 CB GLU A 65 -0.723 2.415 8.101 1.00 0.51 C ATOM 981 CG GLU A 65 -1.620 2.626 9.309 1.00 0.65 C ATOM 982 CD GLU A 65 -1.232 3.908 10.022 1.00 0.95 C ATOM 983 OE1 GLU A 65 -0.260 3.862 10.805 1.00 2.09 O ATOM 984 OE2 GLU A 65 -1.897 4.929 9.727 1.00 1.49 O ATOM 0 H GLU A 65 -1.721 0.152 8.499 1.00 0.49 H new ATOM 0 HA GLU A 65 -2.268 2.233 6.634 1.00 0.43 H new ATOM 0 HB2 GLU A 65 0.183 1.886 8.398 1.00 0.51 H new ATOM 0 HB3 GLU A 65 -0.412 3.378 7.696 1.00 0.51 H new ATOM 0 HG2 GLU A 65 -2.663 2.676 8.995 1.00 0.65 H new ATOM 0 HG3 GLU A 65 -1.532 1.780 9.990 1.00 0.65 H new ATOM 991 N PHE A 66 0.312 0.211 6.129 1.00 0.31 N ATOM 992 CA PHE A 66 1.221 -0.307 5.120 1.00 0.28 C ATOM 993 C PHE A 66 0.498 -0.503 3.786 1.00 0.27 C ATOM 994 O PHE A 66 0.904 0.058 2.770 1.00 0.32 O ATOM 995 CB PHE A 66 1.855 -1.596 5.654 1.00 0.31 C ATOM 996 CG PHE A 66 2.517 -2.431 4.595 1.00 0.28 C ATOM 997 CD1 PHE A 66 3.811 -2.109 4.171 1.00 0.24 C ATOM 998 CD2 PHE A 66 1.836 -3.520 4.021 1.00 0.33 C ATOM 999 CE1 PHE A 66 4.410 -2.831 3.135 1.00 0.27 C ATOM 1000 CE2 PHE A 66 2.454 -4.277 3.015 1.00 0.36 C ATOM 1001 CZ PHE A 66 3.744 -3.928 2.577 1.00 0.34 C ATOM 0 H PHE A 66 0.342 -0.309 7.006 1.00 0.31 H new ATOM 0 HA PHE A 66 2.019 0.408 4.921 1.00 0.28 H new ATOM 0 HB2 PHE A 66 2.593 -1.339 6.414 1.00 0.31 H new ATOM 0 HB3 PHE A 66 1.086 -2.192 6.145 1.00 0.31 H new ATOM 0 HD1 PHE A 66 4.348 -1.301 4.645 1.00 0.24 H new ATOM 0 HD2 PHE A 66 0.840 -3.772 4.354 1.00 0.33 H new ATOM 0 HE1 PHE A 66 5.384 -2.543 2.766 1.00 0.27 H new ATOM 0 HE2 PHE A 66 1.942 -5.123 2.579 1.00 0.36 H new ATOM 0 HZ PHE A 66 4.224 -4.511 1.805 1.00 0.34 H new ATOM 1011 N PHE A 67 -0.578 -1.283 3.776 1.00 0.27 N ATOM 1012 CA PHE A 67 -1.357 -1.546 2.581 1.00 0.26 C ATOM 1013 C PHE A 67 -1.964 -0.252 2.036 1.00 0.23 C ATOM 1014 O PHE A 67 -1.874 0.038 0.844 1.00 0.24 O ATOM 1015 CB PHE A 67 -2.435 -2.582 2.910 1.00 0.32 C ATOM 1016 CG PHE A 67 -3.332 -2.878 1.732 1.00 0.33 C ATOM 1017 CD1 PHE A 67 -2.918 -3.785 0.739 1.00 0.41 C ATOM 1018 CD2 PHE A 67 -4.562 -2.211 1.611 1.00 0.37 C ATOM 1019 CE1 PHE A 67 -3.740 -4.033 -0.373 1.00 0.46 C ATOM 1020 CE2 PHE A 67 -5.382 -2.458 0.495 1.00 0.41 C ATOM 1021 CZ PHE A 67 -4.973 -3.368 -0.496 1.00 0.42 C ATOM 0 H PHE A 67 -0.934 -1.753 4.608 1.00 0.27 H new ATOM 0 HA PHE A 67 -0.711 -1.947 1.800 1.00 0.26 H new ATOM 0 HB2 PHE A 67 -1.958 -3.505 3.240 1.00 0.32 H new ATOM 0 HB3 PHE A 67 -3.040 -2.220 3.741 1.00 0.32 H new ATOM 0 HD1 PHE A 67 -1.968 -4.291 0.832 1.00 0.41 H new ATOM 0 HD2 PHE A 67 -4.877 -1.512 2.371 1.00 0.37 H new ATOM 0 HE1 PHE A 67 -3.425 -4.733 -1.132 1.00 0.46 H new ATOM 0 HE2 PHE A 67 -6.329 -1.947 0.399 1.00 0.41 H new ATOM 0 HZ PHE A 67 -5.605 -3.556 -1.351 1.00 0.42 H new ATOM 1031 N ALA A 68 -2.596 0.549 2.894 1.00 0.24 N ATOM 1032 CA ALA A 68 -3.236 1.778 2.450 1.00 0.25 C ATOM 1033 C ALA A 68 -2.245 2.751 1.775 1.00 0.24 C ATOM 1034 O ALA A 68 -2.567 3.383 0.768 1.00 0.26 O ATOM 1035 CB ALA A 68 -3.938 2.374 3.664 1.00 0.30 C ATOM 0 H ALA A 68 -2.676 0.367 3.894 1.00 0.24 H new ATOM 0 HA ALA A 68 -3.966 1.570 1.668 1.00 0.25 H new ATOM 0 HB1 ALA A 68 -4.434 3.301 3.378 1.00 0.30 H new ATOM 0 HB2 ALA A 68 -4.678 1.667 4.040 1.00 0.30 H new ATOM 0 HB3 ALA A 68 -3.205 2.580 4.443 1.00 0.30 H new ATOM 1041 N GLU A 69 -1.025 2.861 2.305 1.00 0.32 N ATOM 1042 CA GLU A 69 0.076 3.607 1.702 1.00 0.34 C ATOM 1043 C GLU A 69 0.471 2.969 0.383 1.00 0.34 C ATOM 1044 O GLU A 69 0.722 3.677 -0.586 1.00 0.34 O ATOM 1045 CB GLU A 69 1.317 3.622 2.612 1.00 0.58 C ATOM 1046 CG GLU A 69 1.250 4.629 3.762 1.00 1.41 C ATOM 1047 CD GLU A 69 1.141 6.081 3.291 1.00 3.14 C ATOM 1048 OE1 GLU A 69 1.227 6.338 2.074 1.00 3.86 O ATOM 1049 OE2 GLU A 69 0.867 6.957 4.147 1.00 4.58 O ATOM 0 H GLU A 69 -0.771 2.421 3.189 1.00 0.32 H new ATOM 0 HA GLU A 69 -0.271 4.629 1.552 1.00 0.34 H new ATOM 0 HB2 GLU A 69 1.459 2.624 3.028 1.00 0.58 H new ATOM 0 HB3 GLU A 69 2.195 3.842 2.004 1.00 0.58 H new ATOM 0 HG2 GLU A 69 0.392 4.394 4.392 1.00 1.41 H new ATOM 0 HG3 GLU A 69 2.140 4.521 4.382 1.00 1.41 H new ATOM 1056 N ALA A 70 0.538 1.640 0.320 1.00 0.35 N ATOM 1057 CA ALA A 70 0.877 0.963 -0.916 1.00 0.38 C ATOM 1058 C ALA A 70 -0.053 1.431 -2.030 1.00 0.34 C ATOM 1059 O ALA A 70 0.440 1.738 -3.105 1.00 0.36 O ATOM 1060 CB ALA A 70 0.873 -0.552 -0.729 1.00 0.42 C ATOM 0 H ALA A 70 0.362 1.019 1.110 1.00 0.35 H new ATOM 0 HA ALA A 70 1.893 1.225 -1.210 1.00 0.38 H new ATOM 0 HB1 ALA A 70 1.130 -1.036 -1.671 1.00 0.42 H new ATOM 0 HB2 ALA A 70 1.604 -0.827 0.031 1.00 0.42 H new ATOM 0 HB3 ALA A 70 -0.118 -0.877 -0.413 1.00 0.42 H new ATOM 1066 N PHE A 71 -1.360 1.565 -1.782 1.00 0.32 N ATOM 1067 CA PHE A 71 -2.286 2.147 -2.754 1.00 0.32 C ATOM 1068 C PHE A 71 -1.895 3.574 -3.129 1.00 0.29 C ATOM 1069 O PHE A 71 -1.843 3.903 -4.313 1.00 0.31 O ATOM 1070 CB PHE A 71 -3.718 2.102 -2.218 1.00 0.38 C ATOM 1071 CG PHE A 71 -4.774 2.184 -3.304 1.00 0.75 C ATOM 1072 CD1 PHE A 71 -5.138 3.428 -3.855 1.00 1.73 C ATOM 1073 CD2 PHE A 71 -5.395 1.008 -3.765 1.00 1.85 C ATOM 1074 CE1 PHE A 71 -6.102 3.490 -4.877 1.00 2.11 C ATOM 1075 CE2 PHE A 71 -6.368 1.073 -4.778 1.00 2.20 C ATOM 1076 CZ PHE A 71 -6.716 2.313 -5.339 1.00 1.86 C ATOM 0 H PHE A 71 -1.801 1.275 -0.909 1.00 0.32 H new ATOM 0 HA PHE A 71 -2.230 1.547 -3.662 1.00 0.32 H new ATOM 0 HB2 PHE A 71 -3.858 1.179 -1.655 1.00 0.38 H new ATOM 0 HB3 PHE A 71 -3.862 2.926 -1.519 1.00 0.38 H new ATOM 0 HD1 PHE A 71 -4.677 4.335 -3.492 1.00 1.73 H new ATOM 0 HD2 PHE A 71 -5.123 0.053 -3.340 1.00 1.85 H new ATOM 0 HE1 PHE A 71 -6.371 4.443 -5.308 1.00 2.11 H new ATOM 0 HE2 PHE A 71 -6.848 0.170 -5.125 1.00 2.20 H new ATOM 0 HZ PHE A 71 -7.455 2.362 -6.125 1.00 1.86 H new ATOM 1086 N ARG A 72 -1.636 4.444 -2.149 1.00 0.27 N ATOM 1087 CA ARG A 72 -1.241 5.823 -2.428 1.00 0.27 C ATOM 1088 C ARG A 72 -0.092 5.855 -3.439 1.00 0.28 C ATOM 1089 O ARG A 72 -0.185 6.483 -4.496 1.00 0.35 O ATOM 1090 CB ARG A 72 -0.889 6.536 -1.113 1.00 0.29 C ATOM 1091 CG ARG A 72 -0.155 7.859 -1.350 1.00 0.39 C ATOM 1092 CD ARG A 72 -0.079 8.666 -0.052 1.00 0.59 C ATOM 1093 NE ARG A 72 1.287 9.145 0.211 1.00 0.74 N ATOM 1094 CZ ARG A 72 1.805 9.220 1.442 1.00 1.37 C ATOM 1095 NH1 ARG A 72 1.000 9.181 2.502 1.00 2.47 N ATOM 1096 NH2 ARG A 72 3.121 9.345 1.611 1.00 1.75 N ATOM 0 H ARG A 72 -1.693 4.216 -1.157 1.00 0.27 H new ATOM 0 HA ARG A 72 -2.073 6.361 -2.881 1.00 0.27 H new ATOM 0 HB2 ARG A 72 -1.802 6.725 -0.549 1.00 0.29 H new ATOM 0 HB3 ARG A 72 -0.267 5.882 -0.502 1.00 0.29 H new ATOM 0 HG2 ARG A 72 0.850 7.663 -1.723 1.00 0.39 H new ATOM 0 HG3 ARG A 72 -0.672 8.437 -2.116 1.00 0.39 H new ATOM 0 HD2 ARG A 72 -0.758 9.517 -0.112 1.00 0.59 H new ATOM 0 HD3 ARG A 72 -0.415 8.048 0.781 1.00 0.59 H new ATOM 0 HE ARG A 72 1.864 9.432 -0.580 1.00 0.74 H new ATOM 0 HH11 ARG A 72 -0.008 9.094 2.374 1.00 2.47 H new ATOM 0 HH12 ARG A 72 1.392 9.238 3.442 1.00 2.47 H new ATOM 0 HH21 ARG A 72 3.738 9.384 0.800 1.00 1.75 H new ATOM 0 HH22 ARG A 72 3.511 9.402 2.552 1.00 1.75 H new ATOM 1110 N LEU A 73 0.991 5.165 -3.114 1.00 0.24 N ATOM 1111 CA LEU A 73 2.199 5.055 -3.911 1.00 0.26 C ATOM 1112 C LEU A 73 1.914 4.359 -5.232 1.00 0.29 C ATOM 1113 O LEU A 73 2.555 4.652 -6.234 1.00 0.42 O ATOM 1114 CB LEU A 73 3.242 4.312 -3.092 1.00 0.29 C ATOM 1115 CG LEU A 73 3.840 5.093 -1.893 1.00 0.27 C ATOM 1116 CD1 LEU A 73 5.198 5.737 -2.219 1.00 0.34 C ATOM 1117 CD2 LEU A 73 2.995 6.204 -1.273 1.00 0.34 C ATOM 0 H LEU A 73 1.052 4.640 -2.241 1.00 0.24 H new ATOM 0 HA LEU A 73 2.579 6.046 -4.160 1.00 0.26 H new ATOM 0 HB2 LEU A 73 2.794 3.393 -2.715 1.00 0.29 H new ATOM 0 HB3 LEU A 73 4.057 4.021 -3.755 1.00 0.29 H new ATOM 0 HG LEU A 73 3.910 4.285 -1.165 1.00 0.27 H new ATOM 0 HD11 LEU A 73 5.568 6.270 -1.343 1.00 0.34 H new ATOM 0 HD12 LEU A 73 5.911 4.961 -2.499 1.00 0.34 H new ATOM 0 HD13 LEU A 73 5.080 6.437 -3.046 1.00 0.34 H new ATOM 0 HD21 LEU A 73 3.542 6.659 -0.447 1.00 0.34 H new ATOM 0 HD22 LEU A 73 2.780 6.961 -2.027 1.00 0.34 H new ATOM 0 HD23 LEU A 73 2.060 5.786 -0.902 1.00 0.34 H new ATOM 1129 N MET A 74 0.942 3.455 -5.248 1.00 0.31 N ATOM 1130 CA MET A 74 0.599 2.675 -6.423 1.00 0.39 C ATOM 1131 C MET A 74 0.129 3.557 -7.577 1.00 0.35 C ATOM 1132 O MET A 74 0.456 3.303 -8.738 1.00 0.37 O ATOM 1133 CB MET A 74 -0.445 1.604 -6.088 1.00 0.56 C ATOM 1134 CG MET A 74 -0.536 0.633 -7.249 1.00 1.03 C ATOM 1135 SD MET A 74 -1.993 0.842 -8.307 1.00 1.97 S ATOM 1136 CE MET A 74 -1.401 -0.035 -9.774 1.00 2.58 C ATOM 0 H MET A 74 0.365 3.243 -4.434 1.00 0.31 H new ATOM 0 HA MET A 74 1.508 2.172 -6.752 1.00 0.39 H new ATOM 0 HB2 MET A 74 -0.166 1.077 -5.176 1.00 0.56 H new ATOM 0 HB3 MET A 74 -1.415 2.066 -5.905 1.00 0.56 H new ATOM 0 HG2 MET A 74 0.359 0.738 -7.863 1.00 1.03 H new ATOM 0 HG3 MET A 74 -0.534 -0.383 -6.855 1.00 1.03 H new ATOM 0 HE1 MET A 74 -2.216 -0.138 -10.490 1.00 2.58 H new ATOM 0 HE2 MET A 74 -0.586 0.527 -10.230 1.00 2.58 H new ATOM 0 HE3 MET A 74 -1.044 -1.024 -9.487 1.00 2.58 H new ATOM 1146 N HIS A 75 -0.658 4.593 -7.280 1.00 0.37 N ATOM 1147 CA HIS A 75 -1.141 5.474 -8.336 1.00 0.45 C ATOM 1148 C HIS A 75 -0.162 6.619 -8.549 1.00 0.50 C ATOM 1149 O HIS A 75 0.094 6.917 -9.709 1.00 1.11 O ATOM 1150 CB HIS A 75 -2.576 5.965 -8.102 1.00 0.60 C ATOM 1151 CG HIS A 75 -2.704 6.952 -6.978 1.00 0.62 C ATOM 1152 ND1 HIS A 75 -2.540 8.327 -7.073 1.00 0.69 N ATOM 1153 CD2 HIS A 75 -2.868 6.616 -5.668 1.00 0.80 C ATOM 1154 CE1 HIS A 75 -2.568 8.818 -5.819 1.00 0.87 C ATOM 1155 NE2 HIS A 75 -2.768 7.797 -4.964 1.00 0.95 N ATOM 0 H HIS A 75 -0.967 4.836 -6.339 1.00 0.37 H new ATOM 0 HA HIS A 75 -1.191 4.890 -9.255 1.00 0.45 H new ATOM 0 HB2 HIS A 75 -2.947 6.423 -9.019 1.00 0.60 H new ATOM 0 HB3 HIS A 75 -3.214 5.106 -7.893 1.00 0.60 H new ATOM 0 HD1 HIS A 75 -2.421 8.865 -7.931 1.00 0.69 H new ATOM 0 HD2 HIS A 75 -3.041 5.629 -5.265 1.00 0.80 H new ATOM 0 HE1 HIS A 75 -2.450 9.856 -5.545 1.00 0.87 H new ATOM 1164 N SER A 76 0.302 7.246 -7.454 1.00 0.46 N ATOM 1165 CA SER A 76 1.158 8.436 -7.361 1.00 0.43 C ATOM 1166 C SER A 76 1.463 9.107 -8.694 1.00 0.47 C ATOM 1167 O SER A 76 2.204 8.590 -9.519 1.00 0.54 O ATOM 1168 CB SER A 76 2.439 8.105 -6.600 1.00 0.49 C ATOM 1169 OG SER A 76 2.120 8.062 -5.228 1.00 1.06 O ATOM 0 H SER A 76 0.063 6.897 -6.526 1.00 0.46 H new ATOM 0 HA SER A 76 0.582 9.176 -6.806 1.00 0.43 H new ATOM 0 HB2 SER A 76 2.844 7.148 -6.929 1.00 0.49 H new ATOM 0 HB3 SER A 76 3.204 8.857 -6.792 1.00 0.49 H new ATOM 0 HG SER A 76 1.307 7.530 -5.098 1.00 1.06 H new ATOM 1175 N THR A 77 0.905 10.303 -8.873 1.00 0.58 N ATOM 1176 CA THR A 77 1.061 11.137 -10.055 1.00 0.73 C ATOM 1177 C THR A 77 2.526 11.216 -10.474 1.00 0.69 C ATOM 1178 O THR A 77 2.861 11.071 -11.654 1.00 0.74 O ATOM 1179 CB THR A 77 0.490 12.518 -9.708 1.00 0.92 C ATOM 1180 OG1 THR A 77 0.857 12.859 -8.383 1.00 0.94 O ATOM 1181 CG2 THR A 77 -1.039 12.485 -9.751 1.00 1.07 C ATOM 0 H THR A 77 0.307 10.732 -8.166 1.00 0.58 H new ATOM 0 HA THR A 77 0.526 10.715 -10.906 1.00 0.73 H new ATOM 0 HB THR A 77 0.879 13.238 -10.428 1.00 0.92 H new ATOM 0 HG1 THR A 77 0.495 13.742 -8.160 1.00 0.94 H new ATOM 0 HG21 THR A 77 -1.431 13.471 -9.503 1.00 1.07 H new ATOM 0 HG22 THR A 77 -1.369 12.204 -10.751 1.00 1.07 H new ATOM 0 HG23 THR A 77 -1.408 11.756 -9.030 1.00 1.07 H new ATOM 1189 N ASP A 78 3.402 11.415 -9.490 1.00 0.65 N ATOM 1190 CA ASP A 78 4.823 11.237 -9.713 1.00 0.63 C ATOM 1191 C ASP A 78 5.093 9.758 -9.995 1.00 0.54 C ATOM 1192 O ASP A 78 5.123 8.922 -9.093 1.00 0.48 O ATOM 1193 CB ASP A 78 5.641 11.726 -8.518 1.00 0.71 C ATOM 1194 CG ASP A 78 7.098 11.316 -8.705 1.00 0.84 C ATOM 1195 OD1 ASP A 78 7.523 11.254 -9.883 1.00 1.43 O ATOM 1196 OD2 ASP A 78 7.745 10.968 -7.694 1.00 2.18 O ATOM 0 H ASP A 78 3.150 11.697 -8.543 1.00 0.65 H new ATOM 0 HA ASP A 78 5.130 11.835 -10.571 1.00 0.63 H new ATOM 0 HB2 ASP A 78 5.564 12.810 -8.429 1.00 0.71 H new ATOM 0 HB3 ASP A 78 5.247 11.302 -7.595 1.00 0.71 H new ATOM 1201 N HIS A 79 5.331 9.435 -11.267 1.00 0.56 N ATOM 1202 CA HIS A 79 5.670 8.075 -11.653 1.00 0.52 C ATOM 1203 C HIS A 79 6.886 7.574 -10.884 1.00 0.46 C ATOM 1204 O HIS A 79 6.979 6.374 -10.632 1.00 0.43 O ATOM 1205 CB HIS A 79 5.891 7.955 -13.163 1.00 0.60 C ATOM 1206 CG HIS A 79 4.602 7.852 -13.939 1.00 2.31 C ATOM 1207 ND1 HIS A 79 3.717 8.882 -14.206 1.00 3.71 N ATOM 1208 CD2 HIS A 79 4.116 6.707 -14.508 1.00 3.77 C ATOM 1209 CE1 HIS A 79 2.724 8.368 -14.961 1.00 5.32 C ATOM 1210 NE2 HIS A 79 2.940 7.048 -15.149 1.00 5.42 N ATOM 0 H HIS A 79 5.294 10.098 -12.041 1.00 0.56 H new ATOM 0 HA HIS A 79 4.821 7.443 -11.394 1.00 0.52 H new ATOM 0 HB2 HIS A 79 6.451 8.822 -13.513 1.00 0.60 H new ATOM 0 HB3 HIS A 79 6.503 7.076 -13.367 1.00 0.60 H new ATOM 0 HD2 HIS A 79 4.565 5.726 -14.465 1.00 3.77 H new ATOM 0 HE1 HIS A 79 1.887 8.925 -15.354 1.00 5.32 H new ATOM 0 HE2 HIS A 79 2.339 6.412 -15.674 1.00 5.42 H new ATOM 1219 N ALA A 80 7.816 8.453 -10.512 1.00 0.48 N ATOM 1220 CA ALA A 80 8.949 8.030 -9.720 1.00 0.49 C ATOM 1221 C ALA A 80 8.464 7.402 -8.423 1.00 0.43 C ATOM 1222 O ALA A 80 8.900 6.302 -8.122 1.00 0.43 O ATOM 1223 CB ALA A 80 9.891 9.187 -9.427 1.00 0.60 C ATOM 0 H ALA A 80 7.801 9.446 -10.746 1.00 0.48 H new ATOM 0 HA ALA A 80 9.507 7.291 -10.295 1.00 0.49 H new ATOM 0 HB1 ALA A 80 10.730 8.831 -8.830 1.00 0.60 H new ATOM 0 HB2 ALA A 80 10.262 9.600 -10.365 1.00 0.60 H new ATOM 0 HB3 ALA A 80 9.356 9.961 -8.876 1.00 0.60 H new ATOM 1229 N GLU A 81 7.580 8.059 -7.660 1.00 0.44 N ATOM 1230 CA GLU A 81 7.035 7.539 -6.405 1.00 0.42 C ATOM 1231 C GLU A 81 6.581 6.096 -6.562 1.00 0.34 C ATOM 1232 O GLU A 81 6.850 5.245 -5.712 1.00 0.34 O ATOM 1233 CB GLU A 81 5.900 8.422 -5.853 1.00 0.48 C ATOM 1234 CG GLU A 81 6.292 9.094 -4.532 1.00 0.69 C ATOM 1235 CD GLU A 81 5.083 9.734 -3.834 1.00 1.68 C ATOM 1236 OE1 GLU A 81 4.487 10.648 -4.444 1.00 2.34 O ATOM 1237 OE2 GLU A 81 4.779 9.309 -2.693 1.00 3.10 O ATOM 0 H GLU A 81 7.220 8.981 -7.904 1.00 0.44 H new ATOM 0 HA GLU A 81 7.842 7.564 -5.672 1.00 0.42 H new ATOM 0 HB2 GLU A 81 5.644 9.186 -6.587 1.00 0.48 H new ATOM 0 HB3 GLU A 81 5.008 7.814 -5.701 1.00 0.48 H new ATOM 0 HG2 GLU A 81 6.745 8.356 -3.870 1.00 0.69 H new ATOM 0 HG3 GLU A 81 7.047 9.857 -4.723 1.00 0.69 H new ATOM 1244 N ARG A 82 5.946 5.803 -7.690 1.00 0.31 N ATOM 1245 CA ARG A 82 5.486 4.449 -7.949 1.00 0.28 C ATOM 1246 C ARG A 82 6.681 3.517 -8.021 1.00 0.29 C ATOM 1247 O ARG A 82 6.704 2.492 -7.350 1.00 0.29 O ATOM 1248 CB ARG A 82 4.701 4.393 -9.254 1.00 0.29 C ATOM 1249 CG ARG A 82 3.465 5.283 -9.171 1.00 0.33 C ATOM 1250 CD ARG A 82 3.000 5.641 -10.578 1.00 0.37 C ATOM 1251 NE ARG A 82 1.830 4.854 -10.974 1.00 0.49 N ATOM 1252 CZ ARG A 82 1.837 3.637 -11.531 1.00 1.47 C ATOM 1253 NH1 ARG A 82 2.986 3.078 -11.915 1.00 3.01 N ATOM 1254 NH2 ARG A 82 0.694 2.975 -11.696 1.00 1.49 N ATOM 0 H ARG A 82 5.741 6.475 -8.429 1.00 0.31 H new ATOM 0 HA ARG A 82 4.828 4.136 -7.139 1.00 0.28 H new ATOM 0 HB2 ARG A 82 5.334 4.716 -10.081 1.00 0.29 H new ATOM 0 HB3 ARG A 82 4.403 3.365 -9.463 1.00 0.29 H new ATOM 0 HG2 ARG A 82 2.669 4.768 -8.633 1.00 0.33 H new ATOM 0 HG3 ARG A 82 3.694 6.189 -8.611 1.00 0.33 H new ATOM 0 HD2 ARG A 82 2.758 6.703 -10.623 1.00 0.37 H new ATOM 0 HD3 ARG A 82 3.812 5.469 -11.285 1.00 0.37 H new ATOM 0 HE ARG A 82 0.917 5.277 -10.808 1.00 0.49 H new ATOM 0 HH11 ARG A 82 3.865 3.578 -11.785 1.00 3.01 H new ATOM 0 HH12 ARG A 82 2.985 2.150 -12.339 1.00 3.01 H new ATOM 0 HH21 ARG A 82 -0.186 3.395 -11.398 1.00 1.49 H new ATOM 0 HH22 ARG A 82 0.699 2.048 -12.120 1.00 1.49 H new ATOM 1268 N LEU A 83 7.677 3.862 -8.838 1.00 0.32 N ATOM 1269 CA LEU A 83 8.903 3.090 -8.948 1.00 0.34 C ATOM 1270 C LEU A 83 9.745 3.112 -7.676 1.00 0.34 C ATOM 1271 O LEU A 83 10.568 2.217 -7.512 1.00 0.36 O ATOM 1272 CB LEU A 83 9.744 3.514 -10.156 1.00 0.42 C ATOM 1273 CG LEU A 83 9.234 2.985 -11.506 1.00 0.46 C ATOM 1274 CD1 LEU A 83 8.700 1.553 -11.446 1.00 0.46 C ATOM 1275 CD2 LEU A 83 8.141 3.871 -12.102 1.00 0.47 C ATOM 0 H LEU A 83 7.651 4.685 -9.440 1.00 0.32 H new ATOM 0 HA LEU A 83 8.581 2.060 -9.099 1.00 0.34 H new ATOM 0 HB2 LEU A 83 9.776 4.603 -10.196 1.00 0.42 H new ATOM 0 HB3 LEU A 83 10.768 3.170 -10.009 1.00 0.42 H new ATOM 0 HG LEU A 83 10.118 3.000 -12.143 1.00 0.46 H new ATOM 0 HD11 LEU A 83 8.359 1.250 -12.436 1.00 0.46 H new ATOM 0 HD12 LEU A 83 9.493 0.883 -11.115 1.00 0.46 H new ATOM 0 HD13 LEU A 83 7.867 1.504 -10.744 1.00 0.46 H new ATOM 0 HD21 LEU A 83 7.814 3.455 -13.055 1.00 0.47 H new ATOM 0 HD22 LEU A 83 7.295 3.916 -11.416 1.00 0.47 H new ATOM 0 HD23 LEU A 83 8.533 4.876 -12.260 1.00 0.47 H new ATOM 1287 N LYS A 84 9.560 4.060 -6.754 1.00 0.35 N ATOM 1288 CA LYS A 84 10.199 3.938 -5.454 1.00 0.36 C ATOM 1289 C LYS A 84 9.583 2.729 -4.774 1.00 0.32 C ATOM 1290 O LYS A 84 10.311 1.874 -4.286 1.00 0.37 O ATOM 1291 CB LYS A 84 10.061 5.196 -4.582 1.00 0.39 C ATOM 1292 CG LYS A 84 11.164 6.234 -4.831 1.00 0.50 C ATOM 1293 CD LYS A 84 10.975 7.023 -6.128 1.00 0.96 C ATOM 1294 CE LYS A 84 11.901 8.242 -6.205 1.00 0.94 C ATOM 1295 NZ LYS A 84 11.386 9.382 -5.412 1.00 1.26 N ATOM 0 H LYS A 84 8.989 4.895 -6.882 1.00 0.35 H new ATOM 0 HA LYS A 84 11.273 3.816 -5.593 1.00 0.36 H new ATOM 0 HB2 LYS A 84 9.091 5.655 -4.771 1.00 0.39 H new ATOM 0 HB3 LYS A 84 10.077 4.905 -3.532 1.00 0.39 H new ATOM 0 HG2 LYS A 84 11.194 6.930 -3.992 1.00 0.50 H new ATOM 0 HG3 LYS A 84 12.129 5.728 -4.860 1.00 0.50 H new ATOM 0 HD2 LYS A 84 11.166 6.370 -6.980 1.00 0.96 H new ATOM 0 HD3 LYS A 84 9.938 7.351 -6.204 1.00 0.96 H new ATOM 0 HE2 LYS A 84 12.892 7.968 -5.844 1.00 0.94 H new ATOM 0 HE3 LYS A 84 12.014 8.546 -7.246 1.00 0.94 H new ATOM 0 HZ1 LYS A 84 12.042 10.185 -5.492 1.00 1.26 H new ATOM 0 HZ2 LYS A 84 10.451 9.662 -5.772 1.00 1.26 H new ATOM 0 HZ3 LYS A 84 11.302 9.101 -4.414 1.00 1.26 H new ATOM 1309 N VAL A 85 8.256 2.626 -4.762 1.00 0.28 N ATOM 1310 CA VAL A 85 7.621 1.466 -4.163 1.00 0.25 C ATOM 1311 C VAL A 85 7.969 0.183 -4.907 1.00 0.28 C ATOM 1312 O VAL A 85 8.325 -0.772 -4.243 1.00 0.45 O ATOM 1313 CB VAL A 85 6.121 1.704 -3.947 1.00 0.31 C ATOM 1314 CG1 VAL A 85 5.329 0.438 -3.595 1.00 0.35 C ATOM 1315 CG2 VAL A 85 6.044 2.630 -2.736 1.00 0.45 C ATOM 0 H VAL A 85 7.616 3.318 -5.152 1.00 0.28 H new ATOM 0 HA VAL A 85 8.031 1.319 -3.164 1.00 0.25 H new ATOM 0 HB VAL A 85 5.691 2.095 -4.869 1.00 0.31 H new ATOM 0 HG11 VAL A 85 4.278 0.693 -3.459 1.00 0.35 H new ATOM 0 HG12 VAL A 85 5.425 -0.287 -4.403 1.00 0.35 H new ATOM 0 HG13 VAL A 85 5.721 0.008 -2.673 1.00 0.35 H new ATOM 0 HG21 VAL A 85 5.000 2.851 -2.513 1.00 0.45 H new ATOM 0 HG22 VAL A 85 6.504 2.143 -1.876 1.00 0.45 H new ATOM 0 HG23 VAL A 85 6.573 3.558 -2.953 1.00 0.45 H new ATOM 1325 N GLN A 86 7.916 0.098 -6.237 1.00 0.26 N ATOM 1326 CA GLN A 86 8.273 -1.165 -6.880 1.00 0.28 C ATOM 1327 C GLN A 86 9.714 -1.552 -6.575 1.00 0.32 C ATOM 1328 O GLN A 86 9.976 -2.680 -6.170 1.00 0.42 O ATOM 1329 CB GLN A 86 8.084 -1.116 -8.406 1.00 0.35 C ATOM 1330 CG GLN A 86 6.662 -1.511 -8.800 1.00 0.65 C ATOM 1331 CD GLN A 86 6.519 -1.818 -10.287 1.00 1.31 C ATOM 1332 OE1 GLN A 86 7.384 -1.506 -11.094 1.00 1.73 O ATOM 1333 NE2 GLN A 86 5.422 -2.456 -10.675 1.00 2.14 N ATOM 0 H GLN A 86 7.642 0.853 -6.866 1.00 0.26 H new ATOM 0 HA GLN A 86 7.597 -1.915 -6.469 1.00 0.28 H new ATOM 0 HB2 GLN A 86 8.299 -0.111 -8.770 1.00 0.35 H new ATOM 0 HB3 GLN A 86 8.797 -1.787 -8.885 1.00 0.35 H new ATOM 0 HG2 GLN A 86 6.361 -2.386 -8.224 1.00 0.65 H new ATOM 0 HG3 GLN A 86 5.980 -0.704 -8.534 1.00 0.65 H new ATOM 0 HE21 GLN A 86 4.710 -2.709 -9.990 1.00 2.14 H new ATOM 0 HE22 GLN A 86 5.291 -2.693 -11.658 1.00 2.14 H new ATOM 1342 N LYS A 87 10.669 -0.653 -6.806 1.00 0.32 N ATOM 1343 CA LYS A 87 12.070 -1.022 -6.683 1.00 0.40 C ATOM 1344 C LYS A 87 12.405 -1.376 -5.231 1.00 0.39 C ATOM 1345 O LYS A 87 13.150 -2.318 -4.985 1.00 0.45 O ATOM 1346 CB LYS A 87 12.969 0.068 -7.287 1.00 0.65 C ATOM 1347 CG LYS A 87 13.357 1.159 -6.283 1.00 1.28 C ATOM 1348 CD LYS A 87 14.193 2.250 -6.954 1.00 1.19 C ATOM 1349 CE LYS A 87 15.284 2.725 -5.984 1.00 2.39 C ATOM 1350 NZ LYS A 87 16.617 2.737 -6.625 1.00 2.00 N ATOM 0 H LYS A 87 10.500 0.317 -7.074 1.00 0.32 H new ATOM 0 HA LYS A 87 12.267 -1.924 -7.263 1.00 0.40 H new ATOM 0 HB2 LYS A 87 13.875 -0.394 -7.679 1.00 0.65 H new ATOM 0 HB3 LYS A 87 12.454 0.527 -8.131 1.00 0.65 H new ATOM 0 HG2 LYS A 87 12.457 1.599 -5.853 1.00 1.28 H new ATOM 0 HG3 LYS A 87 13.921 0.718 -5.461 1.00 1.28 H new ATOM 0 HD2 LYS A 87 14.646 1.866 -7.868 1.00 1.19 H new ATOM 0 HD3 LYS A 87 13.556 3.087 -7.241 1.00 1.19 H new ATOM 0 HE2 LYS A 87 15.043 3.726 -5.627 1.00 2.39 H new ATOM 0 HE3 LYS A 87 15.305 2.072 -5.112 1.00 2.39 H new ATOM 0 HZ1 LYS A 87 17.329 3.063 -5.940 1.00 2.00 H new ATOM 0 HZ2 LYS A 87 16.858 1.777 -6.944 1.00 2.00 H new ATOM 0 HZ3 LYS A 87 16.603 3.380 -7.442 1.00 2.00 H new ATOM 1364 N ASN A 88 11.868 -0.618 -4.270 1.00 0.37 N ATOM 1365 CA ASN A 88 12.073 -0.876 -2.850 1.00 0.39 C ATOM 1366 C ASN A 88 11.237 -2.068 -2.390 1.00 0.45 C ATOM 1367 O ASN A 88 11.536 -2.629 -1.342 1.00 0.75 O ATOM 1368 CB ASN A 88 11.686 0.332 -1.980 1.00 0.39 C ATOM 1369 CG ASN A 88 12.625 1.529 -2.094 1.00 0.43 C ATOM 1370 OD1 ASN A 88 13.324 1.719 -3.088 1.00 0.90 O ATOM 1371 ND2 ASN A 88 12.673 2.357 -1.056 1.00 0.90 N ATOM 0 H ASN A 88 11.278 0.192 -4.460 1.00 0.37 H new ATOM 0 HA ASN A 88 13.137 -1.082 -2.729 1.00 0.39 H new ATOM 0 HB2 ASN A 88 10.680 0.650 -2.252 1.00 0.39 H new ATOM 0 HB3 ASN A 88 11.649 0.015 -0.938 1.00 0.39 H new ATOM 0 HD21 ASN A 88 13.296 3.164 -1.076 1.00 0.90 H new ATOM 0 HD22 ASN A 88 12.087 2.185 -0.239 1.00 0.90 H new ATOM 1378 N ALA A 89 10.170 -2.412 -3.114 1.00 0.33 N ATOM 1379 CA ALA A 89 9.211 -3.428 -2.720 1.00 0.30 C ATOM 1380 C ALA A 89 8.729 -4.200 -3.943 1.00 0.32 C ATOM 1381 O ALA A 89 7.612 -3.978 -4.427 1.00 0.33 O ATOM 1382 CB ALA A 89 8.028 -2.798 -1.985 1.00 0.28 C ATOM 0 H ALA A 89 9.950 -1.978 -4.010 1.00 0.33 H new ATOM 0 HA ALA A 89 9.704 -4.123 -2.040 1.00 0.30 H new ATOM 0 HB1 ALA A 89 7.321 -3.577 -1.699 1.00 0.28 H new ATOM 0 HB2 ALA A 89 8.386 -2.286 -1.092 1.00 0.28 H new ATOM 0 HB3 ALA A 89 7.533 -2.081 -2.640 1.00 0.28 H new ATOM 1388 N PRO A 90 9.555 -5.126 -4.447 1.00 0.45 N ATOM 1389 CA PRO A 90 9.310 -5.847 -5.685 1.00 0.60 C ATOM 1390 C PRO A 90 8.314 -6.984 -5.435 1.00 0.81 C ATOM 1391 O PRO A 90 8.672 -8.156 -5.505 1.00 1.94 O ATOM 1392 CB PRO A 90 10.699 -6.343 -6.104 1.00 0.73 C ATOM 1393 CG PRO A 90 11.400 -6.581 -4.766 1.00 0.71 C ATOM 1394 CD PRO A 90 10.871 -5.432 -3.913 1.00 0.55 C ATOM 0 HA PRO A 90 8.860 -5.242 -6.472 1.00 0.60 H new ATOM 0 HB2 PRO A 90 10.639 -7.256 -6.696 1.00 0.73 H new ATOM 0 HB3 PRO A 90 11.225 -5.605 -6.709 1.00 0.73 H new ATOM 0 HG2 PRO A 90 11.147 -7.553 -4.342 1.00 0.71 H new ATOM 0 HG3 PRO A 90 12.485 -6.549 -4.864 1.00 0.71 H new ATOM 0 HD2 PRO A 90 10.812 -5.718 -2.863 1.00 0.55 H new ATOM 0 HD3 PRO A 90 11.529 -4.565 -3.971 1.00 0.55 H new ATOM 1402 N LYS A 91 7.066 -6.625 -5.111 1.00 0.57 N ATOM 1403 CA LYS A 91 5.989 -7.503 -4.665 1.00 0.55 C ATOM 1404 C LYS A 91 4.812 -6.701 -4.122 1.00 0.53 C ATOM 1405 O LYS A 91 3.702 -6.901 -4.597 1.00 0.59 O ATOM 1406 CB LYS A 91 6.463 -8.571 -3.660 1.00 0.58 C ATOM 1407 CG LYS A 91 7.326 -8.001 -2.519 1.00 1.10 C ATOM 1408 CD LYS A 91 8.643 -8.759 -2.299 1.00 1.36 C ATOM 1409 CE LYS A 91 8.521 -9.721 -1.112 1.00 1.69 C ATOM 1410 NZ LYS A 91 9.846 -10.082 -0.565 1.00 2.22 N ATOM 0 H LYS A 91 6.767 -5.651 -5.158 1.00 0.57 H new ATOM 0 HA LYS A 91 5.647 -8.048 -5.545 1.00 0.55 H new ATOM 0 HB2 LYS A 91 5.592 -9.068 -3.233 1.00 0.58 H new ATOM 0 HB3 LYS A 91 7.035 -9.331 -4.192 1.00 0.58 H new ATOM 0 HG2 LYS A 91 7.551 -6.956 -2.733 1.00 1.10 H new ATOM 0 HG3 LYS A 91 6.748 -8.020 -1.595 1.00 1.10 H new ATOM 0 HD2 LYS A 91 8.903 -9.315 -3.199 1.00 1.36 H new ATOM 0 HD3 LYS A 91 9.451 -8.050 -2.118 1.00 1.36 H new ATOM 0 HE2 LYS A 91 7.917 -9.260 -0.330 1.00 1.69 H new ATOM 0 HE3 LYS A 91 7.999 -10.624 -1.427 1.00 1.69 H new ATOM 0 HZ1 LYS A 91 9.746 -10.891 0.081 1.00 2.22 H new ATOM 0 HZ2 LYS A 91 10.485 -10.338 -1.344 1.00 2.22 H new ATOM 0 HZ3 LYS A 91 10.240 -9.271 -0.046 1.00 2.22 H new ATOM 1424 N THR A 92 5.006 -5.784 -3.169 1.00 0.46 N ATOM 1425 CA THR A 92 3.894 -5.030 -2.583 1.00 0.39 C ATOM 1426 C THR A 92 3.097 -4.324 -3.668 1.00 0.42 C ATOM 1427 O THR A 92 1.873 -4.409 -3.708 1.00 0.41 O ATOM 1428 CB THR A 92 4.429 -4.007 -1.580 1.00 0.33 C ATOM 1429 OG1 THR A 92 5.431 -4.634 -0.833 1.00 0.35 O ATOM 1430 CG2 THR A 92 3.373 -3.495 -0.603 1.00 0.29 C ATOM 0 H THR A 92 5.922 -5.546 -2.787 1.00 0.46 H new ATOM 0 HA THR A 92 3.235 -5.728 -2.067 1.00 0.39 H new ATOM 0 HB THR A 92 4.786 -3.148 -2.149 1.00 0.33 H new ATOM 0 HG1 THR A 92 5.067 -4.914 0.033 1.00 0.35 H new ATOM 0 HG21 THR A 92 3.826 -2.774 0.077 1.00 0.29 H new ATOM 0 HG22 THR A 92 2.567 -3.014 -1.157 1.00 0.29 H new ATOM 0 HG23 THR A 92 2.971 -4.331 -0.030 1.00 0.29 H new ATOM 1438 N PHE A 93 3.796 -3.652 -4.582 1.00 0.47 N ATOM 1439 CA PHE A 93 3.113 -2.978 -5.678 1.00 0.52 C ATOM 1440 C PHE A 93 2.331 -3.978 -6.498 1.00 0.52 C ATOM 1441 O PHE A 93 1.169 -3.764 -6.836 1.00 0.51 O ATOM 1442 CB PHE A 93 4.135 -2.296 -6.583 1.00 0.63 C ATOM 1443 CG PHE A 93 3.568 -1.201 -7.462 1.00 0.79 C ATOM 1444 CD1 PHE A 93 2.775 -1.520 -8.582 1.00 1.71 C ATOM 1445 CD2 PHE A 93 3.858 0.145 -7.175 1.00 1.77 C ATOM 1446 CE1 PHE A 93 2.280 -0.499 -9.411 1.00 1.83 C ATOM 1447 CE2 PHE A 93 3.372 1.163 -8.006 1.00 1.87 C ATOM 1448 CZ PHE A 93 2.581 0.843 -9.121 1.00 1.18 C ATOM 0 H PHE A 93 4.812 -3.562 -4.585 1.00 0.47 H new ATOM 0 HA PHE A 93 2.433 -2.236 -5.258 1.00 0.52 H new ATOM 0 HB2 PHE A 93 4.925 -1.873 -5.962 1.00 0.63 H new ATOM 0 HB3 PHE A 93 4.598 -3.051 -7.219 1.00 0.63 H new ATOM 0 HD1 PHE A 93 2.547 -2.552 -8.804 1.00 1.71 H new ATOM 0 HD2 PHE A 93 4.457 0.395 -6.312 1.00 1.77 H new ATOM 0 HE1 PHE A 93 1.670 -0.745 -10.268 1.00 1.83 H new ATOM 0 HE2 PHE A 93 3.606 2.195 -7.789 1.00 1.87 H new ATOM 0 HZ PHE A 93 2.203 1.630 -9.757 1.00 1.18 H new ATOM 1458 N GLN A 94 3.012 -5.067 -6.839 1.00 0.56 N ATOM 1459 CA GLN A 94 2.450 -6.114 -7.655 1.00 0.62 C ATOM 1460 C GLN A 94 1.173 -6.654 -7.013 1.00 0.57 C ATOM 1461 O GLN A 94 0.268 -7.060 -7.727 1.00 0.63 O ATOM 1462 CB GLN A 94 3.494 -7.217 -7.880 1.00 0.74 C ATOM 1463 CG GLN A 94 3.328 -7.830 -9.272 1.00 1.34 C ATOM 1464 CD GLN A 94 4.307 -8.979 -9.492 1.00 1.46 C ATOM 1465 OE1 GLN A 94 5.478 -8.881 -9.149 1.00 1.91 O ATOM 1466 NE2 GLN A 94 3.852 -10.085 -10.067 1.00 1.50 N ATOM 0 H GLN A 94 3.975 -5.240 -6.550 1.00 0.56 H new ATOM 0 HA GLN A 94 2.178 -5.712 -8.631 1.00 0.62 H new ATOM 0 HB2 GLN A 94 4.497 -6.804 -7.774 1.00 0.74 H new ATOM 0 HB3 GLN A 94 3.386 -7.990 -7.119 1.00 0.74 H new ATOM 0 HG2 GLN A 94 2.307 -8.191 -9.393 1.00 1.34 H new ATOM 0 HG3 GLN A 94 3.487 -7.064 -10.031 1.00 1.34 H new ATOM 0 HE21 GLN A 94 2.873 -10.149 -10.346 1.00 1.50 H new ATOM 0 HE22 GLN A 94 4.481 -10.871 -10.230 1.00 1.50 H new ATOM 1475 N PHE A 95 1.089 -6.642 -5.678 1.00 0.53 N ATOM 1476 CA PHE A 95 -0.028 -7.191 -4.929 1.00 0.56 C ATOM 1477 C PHE A 95 -1.296 -6.395 -5.233 1.00 0.56 C ATOM 1478 O PHE A 95 -2.304 -6.949 -5.664 1.00 0.63 O ATOM 1479 CB PHE A 95 0.325 -7.169 -3.435 1.00 0.57 C ATOM 1480 CG PHE A 95 -0.545 -8.042 -2.560 1.00 0.70 C ATOM 1481 CD1 PHE A 95 -1.891 -7.701 -2.333 1.00 0.73 C ATOM 1482 CD2 PHE A 95 0.003 -9.182 -1.945 1.00 0.93 C ATOM 1483 CE1 PHE A 95 -2.692 -8.511 -1.510 1.00 0.90 C ATOM 1484 CE2 PHE A 95 -0.795 -9.985 -1.114 1.00 1.12 C ATOM 1485 CZ PHE A 95 -2.145 -9.654 -0.905 1.00 1.08 C ATOM 0 H PHE A 95 1.814 -6.241 -5.084 1.00 0.53 H new ATOM 0 HA PHE A 95 -0.219 -8.224 -5.221 1.00 0.56 H new ATOM 0 HB2 PHE A 95 1.362 -7.482 -3.318 1.00 0.57 H new ATOM 0 HB3 PHE A 95 0.260 -6.142 -3.077 1.00 0.57 H new ATOM 0 HD1 PHE A 95 -2.309 -6.817 -2.791 1.00 0.73 H new ATOM 0 HD2 PHE A 95 1.038 -9.440 -2.112 1.00 0.93 H new ATOM 0 HE1 PHE A 95 -3.728 -8.254 -1.343 1.00 0.90 H new ATOM 0 HE2 PHE A 95 -0.372 -10.856 -0.636 1.00 1.12 H new ATOM 0 HZ PHE A 95 -2.763 -10.280 -0.278 1.00 1.08 H new ATOM 1495 N ILE A 96 -1.250 -5.078 -5.011 1.00 0.54 N ATOM 1496 CA ILE A 96 -2.370 -4.197 -5.313 1.00 0.59 C ATOM 1497 C ILE A 96 -2.704 -4.332 -6.795 1.00 0.60 C ATOM 1498 O ILE A 96 -3.870 -4.434 -7.163 1.00 0.71 O ATOM 1499 CB ILE A 96 -2.040 -2.739 -4.927 1.00 0.63 C ATOM 1500 CG1 ILE A 96 -2.082 -2.527 -3.405 1.00 0.85 C ATOM 1501 CG2 ILE A 96 -3.049 -1.741 -5.495 1.00 0.70 C ATOM 1502 CD1 ILE A 96 -0.791 -2.954 -2.726 1.00 0.73 C ATOM 0 H ILE A 96 -0.439 -4.600 -4.619 1.00 0.54 H new ATOM 0 HA ILE A 96 -3.242 -4.484 -4.726 1.00 0.59 H new ATOM 0 HB ILE A 96 -1.043 -2.569 -5.335 1.00 0.63 H new ATOM 0 HG12 ILE A 96 -2.271 -1.475 -3.192 1.00 0.85 H new ATOM 0 HG13 ILE A 96 -2.915 -3.091 -2.985 1.00 0.85 H new ATOM 0 HG21 ILE A 96 -2.771 -0.731 -5.194 1.00 0.70 H new ATOM 0 HG22 ILE A 96 -3.053 -1.807 -6.583 1.00 0.70 H new ATOM 0 HG23 ILE A 96 -4.044 -1.972 -5.114 1.00 0.70 H new ATOM 0 HD11 ILE A 96 -0.871 -2.784 -1.652 1.00 0.73 H new ATOM 0 HD12 ILE A 96 -0.614 -4.013 -2.914 1.00 0.73 H new ATOM 0 HD13 ILE A 96 0.040 -2.371 -3.124 1.00 0.73 H new ATOM 1514 N ASN A 97 -1.678 -4.332 -7.646 1.00 0.55 N ATOM 1515 CA ASN A 97 -1.864 -4.399 -9.088 1.00 0.61 C ATOM 1516 C ASN A 97 -2.586 -5.685 -9.503 1.00 0.69 C ATOM 1517 O ASN A 97 -3.317 -5.685 -10.489 1.00 0.80 O ATOM 1518 CB ASN A 97 -0.505 -4.280 -9.784 1.00 0.67 C ATOM 1519 CG ASN A 97 -0.661 -3.756 -11.204 1.00 0.80 C ATOM 1520 OD1 ASN A 97 -1.258 -2.708 -11.416 1.00 1.45 O ATOM 1521 ND2 ASN A 97 -0.073 -4.419 -12.189 1.00 1.31 N ATOM 0 H ASN A 97 -0.702 -4.286 -7.354 1.00 0.55 H new ATOM 0 HA ASN A 97 -2.497 -3.567 -9.397 1.00 0.61 H new ATOM 0 HB2 ASN A 97 0.141 -3.611 -9.215 1.00 0.67 H new ATOM 0 HB3 ASN A 97 -0.017 -5.254 -9.804 1.00 0.67 H new ATOM 0 HD21 ASN A 97 -0.113 -4.058 -13.142 1.00 1.31 H new ATOM 0 HD22 ASN A 97 0.420 -5.290 -11.994 1.00 1.31 H new ATOM 1528 N ASP A 98 -2.374 -6.775 -8.761 1.00 0.69 N ATOM 1529 CA ASP A 98 -3.041 -8.057 -8.964 1.00 0.83 C ATOM 1530 C ASP A 98 -4.533 -7.888 -8.720 1.00 0.93 C ATOM 1531 O ASP A 98 -5.365 -8.350 -9.499 1.00 1.10 O ATOM 1532 CB ASP A 98 -2.492 -9.107 -7.983 1.00 0.81 C ATOM 1533 CG ASP A 98 -2.281 -10.467 -8.641 1.00 1.19 C ATOM 1534 OD1 ASP A 98 -1.602 -10.493 -9.692 1.00 2.64 O ATOM 1535 OD2 ASP A 98 -2.767 -11.464 -8.063 1.00 1.45 O ATOM 0 H ASP A 98 -1.715 -6.787 -7.982 1.00 0.69 H new ATOM 0 HA ASP A 98 -2.859 -8.392 -9.985 1.00 0.83 H new ATOM 0 HB2 ASP A 98 -1.546 -8.755 -7.571 1.00 0.81 H new ATOM 0 HB3 ASP A 98 -3.183 -9.215 -7.147 1.00 0.81 H new