USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=13 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 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 97 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-0.27) USER MOD Single : A 20 HIS : no HE2:sc= -3.75! C(o=-3.7!,f=-3.6!) USER MOD Single : A 49 LYS NZ :NH3+ 179:sc= 0.0391 (180deg=0.0158) USER MOD Single : A 53 SER OG : rot 18:sc= 0.924 USER MOD Single : A 54 ASN : amide:sc= 0.0862 K(o=0.086,f=-1.5) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.352 USER MOD Single : A 57 SER OG : rot 180:sc= 0.0039 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 42:sc= -0.159 USER MOD Single : A 62 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 75 HIS : no HE2:sc= -3.72 K(o=-3.7,f=-8.7!) USER MOD Single : A 76 SER OG : rot -138:sc= 0.674 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0431 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 84 LYS NZ :NH3+ -165:sc= -0.0273 (180deg=-0.214) USER MOD Single : A 86 GLN : amide:sc= -0.185 K(o=-0.18,f=-1.8!) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= -0.021 K(o=-0.021,f=-1.3) USER MOD Single : A 91 LYS NZ :NH3+ -168:sc= 0.223 (180deg=0.0819) USER MOD Single : A 92 THR OG1 : rot -88:sc= -0.507 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.854 11.365 1.418 1.00 0.85 N ATOM 184 CA PHE A 14 -7.911 10.877 0.541 1.00 0.90 C ATOM 185 C PHE A 14 -7.489 9.588 -0.153 1.00 0.75 C ATOM 186 O PHE A 14 -8.143 8.552 -0.044 1.00 0.90 O ATOM 187 CB PHE A 14 -8.285 11.957 -0.491 1.00 0.91 C ATOM 188 CG PHE A 14 -9.636 12.589 -0.245 1.00 0.98 C ATOM 189 CD1 PHE A 14 -9.832 13.413 0.876 1.00 2.27 C ATOM 190 CD2 PHE A 14 -10.702 12.347 -1.134 1.00 2.04 C ATOM 191 CE1 PHE A 14 -11.094 13.987 1.115 1.00 3.07 C ATOM 192 CE2 PHE A 14 -11.962 12.925 -0.897 1.00 2.41 C ATOM 193 CZ PHE A 14 -12.158 13.742 0.229 1.00 2.63 C ATOM 0 HA PHE A 14 -8.790 10.657 1.147 1.00 0.90 H new ATOM 0 HB2 PHE A 14 -7.522 12.736 -0.482 1.00 0.91 H new ATOM 0 HB3 PHE A 14 -8.277 11.514 -1.487 1.00 0.91 H new ATOM 0 HD1 PHE A 14 -9.014 13.606 1.554 1.00 2.27 H new ATOM 0 HD2 PHE A 14 -10.551 11.717 -1.998 1.00 2.04 H new ATOM 0 HE1 PHE A 14 -11.246 14.616 1.980 1.00 3.07 H new ATOM 0 HE2 PHE A 14 -12.778 12.741 -1.580 1.00 2.41 H new ATOM 0 HZ PHE A 14 -13.127 14.182 0.414 1.00 2.63 H new ATOM 203 N ILE A 15 -6.382 9.648 -0.886 1.00 0.51 N ATOM 204 CA ILE A 15 -5.931 8.494 -1.646 1.00 0.49 C ATOM 205 C ILE A 15 -5.487 7.353 -0.718 1.00 0.46 C ATOM 206 O ILE A 15 -5.654 6.185 -1.054 1.00 0.50 O ATOM 207 CB ILE A 15 -4.848 8.907 -2.644 1.00 0.41 C ATOM 208 CG1 ILE A 15 -3.578 9.314 -1.889 1.00 0.28 C ATOM 209 CG2 ILE A 15 -5.387 10.005 -3.572 1.00 0.49 C ATOM 210 CD1 ILE A 15 -2.824 10.516 -2.432 1.00 0.50 C ATOM 0 H ILE A 15 -5.789 10.474 -0.968 1.00 0.51 H new ATOM 0 HA ILE A 15 -6.768 8.102 -2.224 1.00 0.49 H new ATOM 0 HB ILE A 15 -4.576 8.067 -3.283 1.00 0.41 H new ATOM 0 HG12 ILE A 15 -3.848 9.520 -0.853 1.00 0.28 H new ATOM 0 HG13 ILE A 15 -2.899 8.461 -1.878 1.00 0.28 H new ATOM 0 HG21 ILE A 15 -4.612 10.295 -4.281 1.00 0.49 H new ATOM 0 HG22 ILE A 15 -6.253 9.629 -4.116 1.00 0.49 H new ATOM 0 HG23 ILE A 15 -5.679 10.872 -2.979 1.00 0.49 H new ATOM 0 HD11 ILE A 15 -1.946 10.704 -1.814 1.00 0.50 H new ATOM 0 HD12 ILE A 15 -2.510 10.316 -3.457 1.00 0.50 H new ATOM 0 HD13 ILE A 15 -3.474 11.391 -2.415 1.00 0.50 H new ATOM 222 N HIS A 16 -4.916 7.672 0.447 1.00 0.44 N ATOM 223 CA HIS A 16 -4.432 6.688 1.395 1.00 0.43 C ATOM 224 C HIS A 16 -5.634 5.864 1.860 1.00 0.55 C ATOM 225 O HIS A 16 -5.632 4.636 1.812 1.00 0.51 O ATOM 226 CB HIS A 16 -3.726 7.444 2.539 1.00 0.54 C ATOM 227 CG HIS A 16 -3.013 6.624 3.580 1.00 0.44 C ATOM 228 ND1 HIS A 16 -1.729 6.861 4.032 1.00 0.65 N ATOM 229 CD2 HIS A 16 -3.516 5.557 4.262 1.00 0.87 C ATOM 230 CE1 HIS A 16 -1.433 5.903 4.932 1.00 0.61 C ATOM 231 NE2 HIS A 16 -2.502 5.095 5.083 1.00 0.96 N ATOM 0 H HIS A 16 -4.779 8.635 0.754 1.00 0.44 H new ATOM 0 HA HIS A 16 -3.706 5.997 0.966 1.00 0.43 H new ATOM 0 HB2 HIS A 16 -3.001 8.126 2.094 1.00 0.54 H new ATOM 0 HB3 HIS A 16 -4.471 8.057 3.046 1.00 0.54 H new ATOM 0 HD2 HIS A 16 -4.513 5.150 4.178 1.00 0.87 H new ATOM 0 HE1 HIS A 16 -0.491 5.799 5.449 1.00 0.61 H new ATOM 0 HE2 HIS A 16 -2.554 4.282 5.697 1.00 0.96 H new ATOM 240 N GLU A 17 -6.678 6.541 2.329 1.00 0.73 N ATOM 241 CA GLU A 17 -7.906 5.927 2.795 1.00 0.87 C ATOM 242 C GLU A 17 -8.565 5.138 1.678 1.00 0.89 C ATOM 243 O GLU A 17 -9.111 4.083 1.963 1.00 0.97 O ATOM 244 CB GLU A 17 -8.864 6.964 3.388 1.00 1.00 C ATOM 245 CG GLU A 17 -8.316 7.483 4.723 1.00 1.05 C ATOM 246 CD GLU A 17 -9.433 8.022 5.615 1.00 1.78 C ATOM 247 OE1 GLU A 17 -9.807 9.200 5.430 1.00 2.31 O ATOM 248 OE2 GLU A 17 -9.881 7.238 6.482 1.00 2.83 O ATOM 0 H GLU A 17 -6.688 7.559 2.395 1.00 0.73 H new ATOM 0 HA GLU A 17 -7.652 5.233 3.596 1.00 0.87 H new ATOM 0 HB2 GLU A 17 -8.992 7.793 2.692 1.00 1.00 H new ATOM 0 HB3 GLU A 17 -9.847 6.519 3.538 1.00 1.00 H new ATOM 0 HG2 GLU A 17 -7.792 6.679 5.240 1.00 1.05 H new ATOM 0 HG3 GLU A 17 -7.586 8.271 4.536 1.00 1.05 H new ATOM 255 N PHE A 18 -8.474 5.583 0.422 1.00 0.86 N ATOM 256 CA PHE A 18 -8.917 4.800 -0.731 1.00 0.97 C ATOM 257 C PHE A 18 -8.293 3.417 -0.706 1.00 0.86 C ATOM 258 O PHE A 18 -9.022 2.428 -0.726 1.00 0.92 O ATOM 259 CB PHE A 18 -8.574 5.539 -2.036 1.00 1.02 C ATOM 260 CG PHE A 18 -9.719 5.748 -3.001 1.00 1.15 C ATOM 261 CD1 PHE A 18 -10.609 4.699 -3.298 1.00 1.95 C ATOM 262 CD2 PHE A 18 -9.878 7.000 -3.626 1.00 2.16 C ATOM 263 CE1 PHE A 18 -11.665 4.911 -4.202 1.00 2.11 C ATOM 264 CE2 PHE A 18 -10.929 7.207 -4.536 1.00 2.41 C ATOM 265 CZ PHE A 18 -11.826 6.164 -4.820 1.00 1.77 C ATOM 0 H PHE A 18 -8.091 6.496 0.177 1.00 0.86 H new ATOM 0 HA PHE A 18 -9.999 4.679 -0.681 1.00 0.97 H new ATOM 0 HB2 PHE A 18 -8.159 6.514 -1.780 1.00 1.02 H new ATOM 0 HB3 PHE A 18 -7.789 4.983 -2.549 1.00 1.02 H new ATOM 0 HD1 PHE A 18 -10.481 3.733 -2.832 1.00 1.95 H new ATOM 0 HD2 PHE A 18 -9.191 7.803 -3.405 1.00 2.16 H new ATOM 0 HE1 PHE A 18 -12.354 4.109 -4.422 1.00 2.11 H new ATOM 0 HE2 PHE A 18 -11.047 8.167 -5.016 1.00 2.41 H new ATOM 0 HZ PHE A 18 -12.639 6.324 -5.513 1.00 1.77 H new ATOM 275 N GLY A 19 -6.963 3.336 -0.614 1.00 0.73 N ATOM 276 CA GLY A 19 -6.288 2.062 -0.421 1.00 0.65 C ATOM 277 C GLY A 19 -6.958 1.274 0.695 1.00 0.60 C ATOM 278 O GLY A 19 -7.321 0.112 0.527 1.00 0.60 O ATOM 0 H GLY A 19 -6.338 4.140 -0.671 1.00 0.73 H new ATOM 0 HA2 GLY A 19 -6.311 1.487 -1.346 1.00 0.65 H new ATOM 0 HA3 GLY A 19 -5.239 2.231 -0.177 1.00 0.65 H new ATOM 282 N HIS A 20 -7.162 1.916 1.843 1.00 0.58 N ATOM 283 CA HIS A 20 -7.747 1.226 2.979 1.00 0.59 C ATOM 284 C HIS A 20 -9.165 0.724 2.698 1.00 0.66 C ATOM 285 O HIS A 20 -9.532 -0.345 3.169 1.00 0.53 O ATOM 286 CB HIS A 20 -7.697 2.107 4.238 1.00 0.63 C ATOM 287 CG HIS A 20 -7.435 1.320 5.499 1.00 0.75 C ATOM 288 ND1 HIS A 20 -6.938 1.825 6.687 1.00 0.72 N ATOM 289 CD2 HIS A 20 -7.563 -0.031 5.641 1.00 1.98 C ATOM 290 CE1 HIS A 20 -6.744 0.781 7.517 1.00 0.95 C ATOM 291 NE2 HIS A 20 -7.121 -0.358 6.900 1.00 2.02 N ATOM 0 H HIS A 20 -6.934 2.897 2.006 1.00 0.58 H new ATOM 0 HA HIS A 20 -7.141 0.338 3.160 1.00 0.59 H new ATOM 0 HB2 HIS A 20 -6.918 2.859 4.117 1.00 0.63 H new ATOM 0 HB3 HIS A 20 -8.642 2.640 4.339 1.00 0.63 H new ATOM 0 HD1 HIS A 20 -6.753 2.806 6.896 1.00 0.72 H new ATOM 0 HD2 HIS A 20 -7.943 -0.718 4.899 1.00 1.98 H new ATOM 0 HE1 HIS A 20 -6.348 0.846 8.520 1.00 0.95 H new ATOM 300 N ALA A 21 -9.971 1.458 1.938 1.00 0.94 N ATOM 301 CA ALA A 21 -11.315 1.038 1.594 1.00 1.10 C ATOM 302 C ALA A 21 -11.242 -0.208 0.716 1.00 1.11 C ATOM 303 O ALA A 21 -12.104 -1.078 0.794 1.00 1.19 O ATOM 304 CB ALA A 21 -12.055 2.183 0.900 1.00 1.34 C ATOM 0 H ALA A 21 -9.706 2.361 1.545 1.00 0.94 H new ATOM 0 HA ALA A 21 -11.874 0.786 2.495 1.00 1.10 H new ATOM 0 HB1 ALA A 21 -13.064 1.861 0.644 1.00 1.34 H new ATOM 0 HB2 ALA A 21 -12.107 3.042 1.570 1.00 1.34 H new ATOM 0 HB3 ALA A 21 -11.522 2.463 -0.009 1.00 1.34 H new ATOM 310 N VAL A 22 -10.200 -0.339 -0.108 1.00 1.08 N ATOM 311 CA VAL A 22 -10.060 -1.593 -0.850 1.00 1.18 C ATOM 312 C VAL A 22 -9.781 -2.769 0.088 1.00 1.00 C ATOM 313 O VAL A 22 -10.343 -3.849 -0.090 1.00 1.11 O ATOM 314 CB VAL A 22 -9.030 -1.478 -1.990 1.00 1.34 C ATOM 315 CG1 VAL A 22 -9.071 -2.716 -2.894 1.00 1.35 C ATOM 316 CG2 VAL A 22 -9.316 -0.257 -2.872 1.00 1.49 C ATOM 0 H VAL A 22 -9.479 0.363 -0.274 1.00 1.08 H new ATOM 0 HA VAL A 22 -11.016 -1.799 -1.331 1.00 1.18 H new ATOM 0 HB VAL A 22 -8.052 -1.383 -1.519 1.00 1.34 H new ATOM 0 HG11 VAL A 22 -8.335 -2.609 -3.690 1.00 1.35 H new ATOM 0 HG12 VAL A 22 -8.843 -3.604 -2.305 1.00 1.35 H new ATOM 0 HG13 VAL A 22 -10.065 -2.815 -3.330 1.00 1.35 H new ATOM 0 HG21 VAL A 22 -8.573 -0.201 -3.668 1.00 1.49 H new ATOM 0 HG22 VAL A 22 -10.310 -0.349 -3.309 1.00 1.49 H new ATOM 0 HG23 VAL A 22 -9.268 0.648 -2.267 1.00 1.49 H new ATOM 326 N ASP A 23 -8.971 -2.548 1.125 1.00 0.76 N ATOM 327 CA ASP A 23 -8.726 -3.542 2.172 1.00 0.64 C ATOM 328 C ASP A 23 -10.037 -3.967 2.828 1.00 0.57 C ATOM 329 O ASP A 23 -10.197 -5.098 3.288 1.00 0.57 O ATOM 330 CB ASP A 23 -7.823 -2.921 3.246 1.00 0.53 C ATOM 331 CG ASP A 23 -7.023 -3.909 4.091 1.00 1.07 C ATOM 332 OD1 ASP A 23 -6.427 -4.829 3.497 1.00 1.41 O ATOM 333 OD2 ASP A 23 -6.971 -3.674 5.323 1.00 2.54 O ATOM 0 H ASP A 23 -8.465 -1.673 1.263 1.00 0.76 H new ATOM 0 HA ASP A 23 -8.252 -4.414 1.723 1.00 0.64 H new ATOM 0 HB2 ASP A 23 -7.125 -2.240 2.758 1.00 0.53 H new ATOM 0 HB3 ASP A 23 -8.442 -2.320 3.912 1.00 0.53 H new ATOM 692 N ASP A 46 3.205 -11.442 5.316 1.00 0.96 N ATOM 693 CA ASP A 46 4.495 -11.731 4.686 1.00 0.90 C ATOM 694 C ASP A 46 5.022 -10.523 3.912 1.00 0.75 C ATOM 695 O ASP A 46 6.184 -10.126 4.021 1.00 0.73 O ATOM 696 CB ASP A 46 4.248 -12.921 3.753 1.00 1.09 C ATOM 697 CG ASP A 46 5.441 -13.355 2.910 1.00 1.29 C ATOM 698 OD1 ASP A 46 5.933 -12.525 2.112 1.00 2.18 O ATOM 699 OD2 ASP A 46 5.774 -14.556 3.022 1.00 2.31 O ATOM 0 HA ASP A 46 5.255 -11.961 5.433 1.00 0.90 H new ATOM 0 HB2 ASP A 46 3.923 -13.770 4.354 1.00 1.09 H new ATOM 0 HB3 ASP A 46 3.425 -12.670 3.084 1.00 1.09 H new ATOM 704 N ILE A 47 4.131 -9.926 3.125 1.00 0.82 N ATOM 705 CA ILE A 47 4.423 -8.754 2.321 1.00 0.68 C ATOM 706 C ILE A 47 4.891 -7.629 3.251 1.00 0.48 C ATOM 707 O ILE A 47 5.977 -7.082 3.075 1.00 0.45 O ATOM 708 CB ILE A 47 3.178 -8.384 1.490 1.00 0.71 C ATOM 709 CG1 ILE A 47 2.689 -9.521 0.577 1.00 0.93 C ATOM 710 CG2 ILE A 47 3.437 -7.122 0.669 1.00 0.53 C ATOM 711 CD1 ILE A 47 3.471 -9.581 -0.727 1.00 0.92 C ATOM 0 H ILE A 47 3.170 -10.253 3.030 1.00 0.82 H new ATOM 0 HA ILE A 47 5.227 -8.944 1.610 1.00 0.68 H new ATOM 0 HB ILE A 47 2.379 -8.198 2.208 1.00 0.71 H new ATOM 0 HG12 ILE A 47 2.783 -10.472 1.100 1.00 0.93 H new ATOM 0 HG13 ILE A 47 1.630 -9.381 0.359 1.00 0.93 H new ATOM 0 HG21 ILE A 47 2.547 -6.876 0.089 1.00 0.53 H new ATOM 0 HG22 ILE A 47 3.674 -6.295 1.338 1.00 0.53 H new ATOM 0 HG23 ILE A 47 4.275 -7.293 -0.007 1.00 0.53 H new ATOM 0 HD11 ILE A 47 3.092 -10.398 -1.341 1.00 0.92 H new ATOM 0 HD12 ILE A 47 3.355 -8.640 -1.264 1.00 0.92 H new ATOM 0 HD13 ILE A 47 4.526 -9.748 -0.511 1.00 0.92 H new ATOM 723 N PHE A 48 4.079 -7.313 4.262 1.00 0.46 N ATOM 724 CA PHE A 48 4.372 -6.324 5.290 1.00 0.37 C ATOM 725 C PHE A 48 5.620 -6.689 6.091 1.00 0.33 C ATOM 726 O PHE A 48 6.283 -5.802 6.616 1.00 0.32 O ATOM 727 CB PHE A 48 3.139 -6.196 6.201 1.00 0.51 C ATOM 728 CG PHE A 48 3.352 -5.401 7.475 1.00 0.46 C ATOM 729 CD1 PHE A 48 3.763 -4.066 7.391 1.00 0.45 C ATOM 730 CD2 PHE A 48 3.152 -5.983 8.741 1.00 0.48 C ATOM 731 CE1 PHE A 48 4.010 -3.330 8.557 1.00 0.48 C ATOM 732 CE2 PHE A 48 3.347 -5.231 9.913 1.00 0.48 C ATOM 733 CZ PHE A 48 3.796 -3.903 9.820 1.00 0.49 C ATOM 0 H PHE A 48 3.169 -7.756 4.388 1.00 0.46 H new ATOM 0 HA PHE A 48 4.585 -5.365 4.818 1.00 0.37 H new ATOM 0 HB2 PHE A 48 2.335 -5.730 5.632 1.00 0.51 H new ATOM 0 HB3 PHE A 48 2.801 -7.197 6.469 1.00 0.51 H new ATOM 0 HD1 PHE A 48 3.890 -3.602 6.424 1.00 0.45 H new ATOM 0 HD2 PHE A 48 2.846 -7.016 8.813 1.00 0.48 H new ATOM 0 HE1 PHE A 48 4.368 -2.314 8.483 1.00 0.48 H new ATOM 0 HE2 PHE A 48 3.153 -5.672 10.880 1.00 0.48 H new ATOM 0 HZ PHE A 48 3.975 -3.326 10.715 1.00 0.49 H new ATOM 743 N LYS A 49 5.952 -7.971 6.242 1.00 0.43 N ATOM 744 CA LYS A 49 7.041 -8.334 7.132 1.00 0.50 C ATOM 745 C LYS A 49 8.360 -7.814 6.586 1.00 0.50 C ATOM 746 O LYS A 49 9.147 -7.251 7.337 1.00 0.58 O ATOM 747 CB LYS A 49 7.095 -9.852 7.382 1.00 0.70 C ATOM 748 CG LYS A 49 6.915 -10.224 8.860 1.00 0.65 C ATOM 749 CD LYS A 49 5.450 -10.196 9.322 1.00 1.09 C ATOM 750 CE LYS A 49 4.805 -8.809 9.254 1.00 1.00 C ATOM 751 NZ LYS A 49 5.449 -7.827 10.157 1.00 1.16 N ATOM 0 H LYS A 49 5.494 -8.752 5.772 1.00 0.43 H new ATOM 0 HA LYS A 49 6.858 -7.864 8.098 1.00 0.50 H new ATOM 0 HB2 LYS A 49 6.318 -10.339 6.793 1.00 0.70 H new ATOM 0 HB3 LYS A 49 8.051 -10.239 7.030 1.00 0.70 H new ATOM 0 HG2 LYS A 49 7.322 -11.221 9.028 1.00 0.65 H new ATOM 0 HG3 LYS A 49 7.495 -9.535 9.474 1.00 0.65 H new ATOM 0 HD2 LYS A 49 4.872 -10.885 8.707 1.00 1.09 H new ATOM 0 HD3 LYS A 49 5.395 -10.562 10.347 1.00 1.09 H new ATOM 0 HE2 LYS A 49 4.856 -8.440 8.230 1.00 1.00 H new ATOM 0 HE3 LYS A 49 3.749 -8.892 9.511 1.00 1.00 H new ATOM 0 HZ1 LYS A 49 4.982 -6.903 10.056 1.00 1.16 H new ATOM 0 HZ2 LYS A 49 5.363 -8.152 11.141 1.00 1.16 H new ATOM 0 HZ3 LYS A 49 6.455 -7.735 9.909 1.00 1.16 H new ATOM 765 N GLU A 50 8.592 -8.035 5.297 1.00 0.49 N ATOM 766 CA GLU A 50 9.817 -7.594 4.657 1.00 0.54 C ATOM 767 C GLU A 50 9.662 -6.128 4.241 1.00 0.43 C ATOM 768 O GLU A 50 10.435 -5.257 4.632 1.00 0.52 O ATOM 769 CB GLU A 50 10.085 -8.511 3.452 1.00 0.65 C ATOM 770 CG GLU A 50 11.522 -8.403 2.939 1.00 1.25 C ATOM 771 CD GLU A 50 12.487 -9.116 3.886 1.00 1.36 C ATOM 772 OE1 GLU A 50 12.520 -10.364 3.823 1.00 2.31 O ATOM 773 OE2 GLU A 50 13.144 -8.411 4.682 1.00 1.85 O ATOM 0 H GLU A 50 7.943 -8.519 4.676 1.00 0.49 H new ATOM 0 HA GLU A 50 10.668 -7.657 5.335 1.00 0.54 H new ATOM 0 HB2 GLU A 50 9.880 -9.544 3.734 1.00 0.65 H new ATOM 0 HB3 GLU A 50 9.396 -8.257 2.647 1.00 0.65 H new ATOM 0 HG2 GLU A 50 11.592 -8.840 1.943 1.00 1.25 H new ATOM 0 HG3 GLU A 50 11.803 -7.354 2.847 1.00 1.25 H new ATOM 780 N GLU A 51 8.649 -5.847 3.423 1.00 0.38 N ATOM 781 CA GLU A 51 8.563 -4.586 2.700 1.00 0.31 C ATOM 782 C GLU A 51 7.977 -3.483 3.574 1.00 0.26 C ATOM 783 O GLU A 51 8.199 -2.294 3.328 1.00 0.27 O ATOM 784 CB GLU A 51 7.721 -4.780 1.437 1.00 0.30 C ATOM 785 CG GLU A 51 8.201 -5.957 0.573 1.00 0.57 C ATOM 786 CD GLU A 51 9.570 -5.745 -0.069 1.00 1.17 C ATOM 787 OE1 GLU A 51 10.288 -4.795 0.331 1.00 2.65 O ATOM 788 OE2 GLU A 51 9.847 -6.546 -0.990 1.00 1.98 O ATOM 0 H GLU A 51 7.872 -6.484 3.246 1.00 0.38 H new ATOM 0 HA GLU A 51 9.570 -4.276 2.419 1.00 0.31 H new ATOM 0 HB2 GLU A 51 6.682 -4.945 1.721 1.00 0.30 H new ATOM 0 HB3 GLU A 51 7.748 -3.866 0.844 1.00 0.30 H new ATOM 0 HG2 GLU A 51 8.237 -6.855 1.190 1.00 0.57 H new ATOM 0 HG3 GLU A 51 7.468 -6.139 -0.213 1.00 0.57 H new ATOM 795 N GLY A 52 7.258 -3.853 4.633 1.00 0.30 N ATOM 796 CA GLY A 52 6.770 -2.953 5.651 1.00 0.32 C ATOM 797 C GLY A 52 7.867 -2.444 6.587 1.00 0.36 C ATOM 798 O GLY A 52 7.677 -2.351 7.797 1.00 0.42 O ATOM 0 H GLY A 52 6.996 -4.824 4.802 1.00 0.30 H new ATOM 0 HA2 GLY A 52 6.287 -2.101 5.172 1.00 0.32 H new ATOM 0 HA3 GLY A 52 6.007 -3.462 6.240 1.00 0.32 H new ATOM 802 N SER A 53 9.032 -2.095 6.043 1.00 0.35 N ATOM 803 CA SER A 53 10.045 -1.242 6.640 1.00 0.47 C ATOM 804 C SER A 53 10.823 -0.572 5.502 1.00 0.51 C ATOM 805 O SER A 53 12.029 -0.373 5.611 1.00 0.76 O ATOM 806 CB SER A 53 10.972 -2.088 7.525 1.00 0.60 C ATOM 807 OG SER A 53 10.319 -2.456 8.724 1.00 1.83 O ATOM 0 H SER A 53 9.305 -2.423 5.117 1.00 0.35 H new ATOM 0 HA SER A 53 9.593 -0.476 7.270 1.00 0.47 H new ATOM 0 HB2 SER A 53 11.282 -2.982 6.985 1.00 0.60 H new ATOM 0 HB3 SER A 53 11.876 -1.525 7.756 1.00 0.60 H new ATOM 0 HG SER A 53 9.351 -2.346 8.616 1.00 1.83 H new ATOM 813 N ASN A 54 10.146 -0.265 4.386 1.00 0.41 N ATOM 814 CA ASN A 54 10.835 0.005 3.125 1.00 0.63 C ATOM 815 C ASN A 54 10.154 1.077 2.286 1.00 0.76 C ATOM 816 O ASN A 54 10.814 1.885 1.634 1.00 1.16 O ATOM 817 CB ASN A 54 10.926 -1.314 2.333 1.00 0.74 C ATOM 818 CG ASN A 54 12.162 -1.428 1.458 1.00 1.18 C ATOM 819 OD1 ASN A 54 12.960 -0.502 1.359 1.00 1.10 O ATOM 820 ND2 ASN A 54 12.335 -2.571 0.800 1.00 2.36 N ATOM 0 H ASN A 54 9.129 -0.199 4.335 1.00 0.41 H new ATOM 0 HA ASN A 54 11.827 0.393 3.359 1.00 0.63 H new ATOM 0 HB2 ASN A 54 10.912 -2.148 3.034 1.00 0.74 H new ATOM 0 HB3 ASN A 54 10.040 -1.411 1.706 1.00 0.74 H new ATOM 0 HD21 ASN A 54 13.147 -2.693 0.195 1.00 2.36 H new ATOM 0 HD22 ASN A 54 11.656 -3.325 0.900 1.00 2.36 H new ATOM 827 N LEU A 55 8.824 1.071 2.271 1.00 0.48 N ATOM 828 CA LEU A 55 8.059 2.057 1.520 1.00 0.51 C ATOM 829 C LEU A 55 8.131 3.426 2.187 1.00 0.57 C ATOM 830 O LEU A 55 8.176 4.449 1.509 1.00 0.68 O ATOM 831 CB LEU A 55 6.599 1.609 1.433 1.00 0.39 C ATOM 832 CG LEU A 55 6.426 0.210 0.832 1.00 0.41 C ATOM 833 CD1 LEU A 55 4.958 0.015 0.445 1.00 0.40 C ATOM 834 CD2 LEU A 55 7.317 -0.001 -0.390 1.00 0.53 C ATOM 0 H LEU A 55 8.253 0.391 2.773 1.00 0.48 H new ATOM 0 HA LEU A 55 8.485 2.137 0.520 1.00 0.51 H new ATOM 0 HB2 LEU A 55 6.162 1.624 2.432 1.00 0.39 H new ATOM 0 HB3 LEU A 55 6.042 2.327 0.831 1.00 0.39 H new ATOM 0 HG LEU A 55 6.724 -0.524 1.581 1.00 0.41 H new ATOM 0 HD11 LEU A 55 4.824 -0.978 0.016 1.00 0.40 H new ATOM 0 HD12 LEU A 55 4.332 0.115 1.331 1.00 0.40 H new ATOM 0 HD13 LEU A 55 4.672 0.769 -0.288 1.00 0.40 H new ATOM 0 HD21 LEU A 55 7.162 -1.005 -0.784 1.00 0.53 H new ATOM 0 HD22 LEU A 55 7.064 0.732 -1.156 1.00 0.53 H new ATOM 0 HD23 LEU A 55 8.362 0.120 -0.104 1.00 0.53 H new ATOM 846 N THR A 56 8.095 3.433 3.521 1.00 0.54 N ATOM 847 CA THR A 56 7.972 4.626 4.365 1.00 0.60 C ATOM 848 C THR A 56 7.744 4.182 5.813 1.00 0.56 C ATOM 849 O THR A 56 7.521 3.000 6.078 1.00 0.47 O ATOM 850 CB THR A 56 6.880 5.603 3.863 1.00 0.71 C ATOM 851 OG1 THR A 56 6.706 6.682 4.764 1.00 0.91 O ATOM 852 CG2 THR A 56 5.520 4.947 3.666 1.00 0.50 C ATOM 0 H THR A 56 8.153 2.573 4.066 1.00 0.54 H new ATOM 0 HA THR A 56 8.900 5.195 4.310 1.00 0.60 H new ATOM 0 HB THR A 56 7.242 5.952 2.896 1.00 0.71 H new ATOM 0 HG1 THR A 56 6.013 7.285 4.423 1.00 0.91 H new ATOM 0 HG21 THR A 56 4.805 5.690 3.314 1.00 0.50 H new ATOM 0 HG22 THR A 56 5.605 4.148 2.930 1.00 0.50 H new ATOM 0 HG23 THR A 56 5.175 4.533 4.613 1.00 0.50 H new ATOM 860 N SER A 57 7.756 5.127 6.754 1.00 0.68 N ATOM 861 CA SER A 57 7.405 4.899 8.147 1.00 0.70 C ATOM 862 C SER A 57 5.957 4.430 8.278 1.00 0.62 C ATOM 863 O SER A 57 5.668 3.575 9.111 1.00 0.59 O ATOM 864 CB SER A 57 7.624 6.186 8.942 1.00 0.88 C ATOM 865 OG SER A 57 8.893 6.720 8.624 1.00 1.34 O ATOM 0 H SER A 57 8.017 6.094 6.559 1.00 0.68 H new ATOM 0 HA SER A 57 8.045 4.113 8.547 1.00 0.70 H new ATOM 0 HB2 SER A 57 6.843 6.909 8.708 1.00 0.88 H new ATOM 0 HB3 SER A 57 7.560 5.982 10.011 1.00 0.88 H new ATOM 0 HG SER A 57 9.036 7.547 9.131 1.00 1.34 H new ATOM 871 N TYR A 58 5.046 4.952 7.444 1.00 0.64 N ATOM 872 CA TYR A 58 3.670 4.454 7.421 1.00 0.57 C ATOM 873 C TYR A 58 3.606 3.004 6.922 1.00 0.47 C ATOM 874 O TYR A 58 2.626 2.298 7.157 1.00 0.55 O ATOM 875 CB TYR A 58 2.741 5.354 6.584 1.00 0.65 C ATOM 876 CG TYR A 58 1.858 6.301 7.386 1.00 0.67 C ATOM 877 CD1 TYR A 58 1.188 5.852 8.543 1.00 0.63 C ATOM 878 CD2 TYR A 58 1.649 7.621 6.943 1.00 0.87 C ATOM 879 CE1 TYR A 58 0.372 6.722 9.284 1.00 0.80 C ATOM 880 CE2 TYR A 58 0.803 8.491 7.658 1.00 0.98 C ATOM 881 CZ TYR A 58 0.166 8.053 8.844 1.00 0.95 C ATOM 882 OH TYR A 58 -0.713 8.872 9.502 1.00 1.13 O ATOM 0 H TYR A 58 5.236 5.708 6.786 1.00 0.64 H new ATOM 0 HA TYR A 58 3.313 4.479 8.451 1.00 0.57 H new ATOM 0 HB2 TYR A 58 3.352 5.944 5.901 1.00 0.65 H new ATOM 0 HB3 TYR A 58 2.102 4.718 5.971 1.00 0.65 H new ATOM 0 HD1 TYR A 58 1.304 4.827 8.863 1.00 0.63 H new ATOM 0 HD2 TYR A 58 2.142 7.969 6.047 1.00 0.87 H new ATOM 0 HE1 TYR A 58 -0.100 6.376 10.192 1.00 0.80 H new ATOM 0 HE2 TYR A 58 0.640 9.497 7.300 1.00 0.98 H new ATOM 0 HH TYR A 58 -0.730 9.750 9.067 1.00 1.13 H new ATOM 892 N GLY A 59 4.664 2.544 6.260 1.00 0.44 N ATOM 893 CA GLY A 59 4.796 1.172 5.832 1.00 0.39 C ATOM 894 C GLY A 59 5.217 0.273 6.982 1.00 0.37 C ATOM 895 O GLY A 59 5.151 -0.938 6.840 1.00 0.37 O ATOM 0 H GLY A 59 5.460 3.129 6.007 1.00 0.44 H new ATOM 0 HA2 GLY A 59 3.847 0.823 5.424 1.00 0.39 H new ATOM 0 HA3 GLY A 59 5.531 1.108 5.030 1.00 0.39 H new ATOM 899 N ARG A 60 5.657 0.828 8.114 1.00 0.46 N ATOM 900 CA ARG A 60 6.144 0.052 9.249 1.00 0.54 C ATOM 901 C ARG A 60 5.202 0.106 10.444 1.00 0.58 C ATOM 902 O ARG A 60 5.328 -0.696 11.367 1.00 0.60 O ATOM 903 CB ARG A 60 7.539 0.555 9.620 1.00 0.65 C ATOM 904 CG ARG A 60 8.294 -0.376 10.583 1.00 0.77 C ATOM 905 CD ARG A 60 8.333 0.213 11.999 1.00 1.27 C ATOM 906 NE ARG A 60 9.048 -0.670 12.932 1.00 1.22 N ATOM 907 CZ ARG A 60 9.483 -0.315 14.147 1.00 1.78 C ATOM 908 NH1 ARG A 60 9.287 0.926 14.593 1.00 2.66 N ATOM 909 NH2 ARG A 60 10.116 -1.201 14.918 1.00 1.83 N ATOM 0 H ARG A 60 5.684 1.836 8.266 1.00 0.46 H new ATOM 0 HA ARG A 60 6.191 -0.997 8.957 1.00 0.54 H new ATOM 0 HB2 ARG A 60 8.126 0.676 8.710 1.00 0.65 H new ATOM 0 HB3 ARG A 60 7.451 1.541 10.076 1.00 0.65 H new ATOM 0 HG2 ARG A 60 7.810 -1.353 10.605 1.00 0.77 H new ATOM 0 HG3 ARG A 60 9.311 -0.532 10.222 1.00 0.77 H new ATOM 0 HD2 ARG A 60 8.819 1.188 11.975 1.00 1.27 H new ATOM 0 HD3 ARG A 60 7.315 0.373 12.356 1.00 1.27 H new ATOM 0 HE ARG A 60 9.226 -1.628 12.630 1.00 1.22 H new ATOM 0 HH11 ARG A 60 8.804 1.608 14.008 1.00 2.66 H new ATOM 0 HH12 ARG A 60 9.620 1.193 15.519 1.00 2.66 H new ATOM 0 HH21 ARG A 60 10.270 -2.152 14.582 1.00 1.83 H new ATOM 0 HH22 ARG A 60 10.446 -0.928 15.843 1.00 1.83 H new ATOM 923 N THR A 61 4.273 1.059 10.441 1.00 0.59 N ATOM 924 CA THR A 61 3.087 1.027 11.290 1.00 0.56 C ATOM 925 C THR A 61 2.233 -0.203 10.945 1.00 0.66 C ATOM 926 O THR A 61 2.698 -1.091 10.237 1.00 1.11 O ATOM 927 CB THR A 61 2.333 2.358 11.111 1.00 0.58 C ATOM 928 OG1 THR A 61 2.434 2.797 9.779 1.00 1.05 O ATOM 929 CG2 THR A 61 2.995 3.429 11.971 1.00 0.78 C ATOM 0 H THR A 61 4.324 1.883 9.842 1.00 0.59 H new ATOM 0 HA THR A 61 3.352 0.929 12.343 1.00 0.56 H new ATOM 0 HB THR A 61 1.291 2.201 11.390 1.00 0.58 H new ATOM 0 HG1 THR A 61 2.316 2.035 9.174 1.00 1.05 H new ATOM 0 HG21 THR A 61 2.465 4.373 11.848 1.00 0.78 H new ATOM 0 HG22 THR A 61 2.961 3.127 13.018 1.00 0.78 H new ATOM 0 HG23 THR A 61 4.033 3.553 11.663 1.00 0.78 H new ATOM 937 N ASN A 62 0.993 -0.287 11.444 1.00 0.51 N ATOM 938 CA ASN A 62 0.134 -1.446 11.198 1.00 0.54 C ATOM 939 C ASN A 62 0.121 -1.809 9.714 1.00 0.50 C ATOM 940 O ASN A 62 0.123 -0.927 8.855 1.00 0.43 O ATOM 941 CB ASN A 62 -1.308 -1.174 11.659 1.00 0.56 C ATOM 942 CG ASN A 62 -1.475 -1.202 13.171 1.00 1.13 C ATOM 943 OD1 ASN A 62 -0.519 -1.029 13.917 1.00 2.19 O ATOM 944 ND2 ASN A 62 -2.697 -1.397 13.647 1.00 1.32 N ATOM 0 H ASN A 62 0.564 0.437 12.021 1.00 0.51 H new ATOM 0 HA ASN A 62 0.543 -2.278 11.771 1.00 0.54 H new ATOM 0 HB2 ASN A 62 -1.624 -0.200 11.284 1.00 0.56 H new ATOM 0 HB3 ASN A 62 -1.970 -1.917 11.214 1.00 0.56 H new ATOM 0 HD21 ASN A 62 -2.857 -1.405 14.654 1.00 1.32 H new ATOM 0 HD22 ASN A 62 -3.477 -1.539 13.006 1.00 1.32 H new ATOM 951 N GLU A 63 0.024 -3.103 9.413 1.00 0.59 N ATOM 952 CA GLU A 63 -0.104 -3.617 8.053 1.00 0.49 C ATOM 953 C GLU A 63 -1.222 -2.909 7.277 1.00 0.43 C ATOM 954 O GLU A 63 -1.142 -2.752 6.064 1.00 0.41 O ATOM 955 CB GLU A 63 -0.332 -5.135 8.062 1.00 0.52 C ATOM 956 CG GLU A 63 -1.721 -5.534 8.577 1.00 2.27 C ATOM 957 CD GLU A 63 -1.976 -5.023 9.999 1.00 4.25 C ATOM 958 OE1 GLU A 63 -1.145 -5.343 10.875 1.00 5.10 O ATOM 959 OE2 GLU A 63 -2.911 -4.202 10.168 1.00 5.56 O ATOM 0 H GLU A 63 0.032 -3.836 10.122 1.00 0.59 H new ATOM 0 HA GLU A 63 0.835 -3.409 7.540 1.00 0.49 H new ATOM 0 HB2 GLU A 63 -0.201 -5.522 7.051 1.00 0.52 H new ATOM 0 HB3 GLU A 63 0.429 -5.607 8.684 1.00 0.52 H new ATOM 0 HG2 GLU A 63 -2.484 -5.137 7.907 1.00 2.27 H new ATOM 0 HG3 GLU A 63 -1.816 -6.620 8.560 1.00 2.27 H new ATOM 966 N ALA A 64 -2.277 -2.489 7.973 1.00 0.45 N ATOM 967 CA ALA A 64 -3.401 -1.773 7.400 1.00 0.41 C ATOM 968 C ALA A 64 -2.937 -0.454 6.789 1.00 0.36 C ATOM 969 O ALA A 64 -3.383 -0.053 5.715 1.00 0.37 O ATOM 970 CB ALA A 64 -4.461 -1.566 8.492 1.00 0.52 C ATOM 0 H ALA A 64 -2.370 -2.644 8.977 1.00 0.45 H new ATOM 0 HA ALA A 64 -3.847 -2.352 6.591 1.00 0.41 H new ATOM 0 HB1 ALA A 64 -5.313 -1.028 8.075 1.00 0.52 H new ATOM 0 HB2 ALA A 64 -4.791 -2.535 8.867 1.00 0.52 H new ATOM 0 HB3 ALA A 64 -4.032 -0.988 9.310 1.00 0.52 H new ATOM 976 N GLU A 65 -2.048 0.245 7.489 1.00 0.36 N ATOM 977 CA GLU A 65 -1.479 1.482 6.995 1.00 0.34 C ATOM 978 C GLU A 65 -0.549 1.210 5.834 1.00 0.31 C ATOM 979 O GLU A 65 -0.661 1.906 4.836 1.00 0.37 O ATOM 980 CB GLU A 65 -0.761 2.242 8.102 1.00 0.40 C ATOM 981 CG GLU A 65 -1.754 2.471 9.237 1.00 0.51 C ATOM 982 CD GLU A 65 -1.466 3.794 9.931 1.00 0.78 C ATOM 983 OE1 GLU A 65 -2.032 4.800 9.440 1.00 1.53 O ATOM 984 OE2 GLU A 65 -0.670 3.809 10.889 1.00 1.89 O ATOM 0 H GLU A 65 -1.707 -0.033 8.409 1.00 0.36 H new ATOM 0 HA GLU A 65 -2.296 2.112 6.641 1.00 0.34 H new ATOM 0 HB2 GLU A 65 0.100 1.675 8.457 1.00 0.40 H new ATOM 0 HB3 GLU A 65 -0.384 3.194 7.728 1.00 0.40 H new ATOM 0 HG2 GLU A 65 -2.771 2.472 8.845 1.00 0.51 H new ATOM 0 HG3 GLU A 65 -1.690 1.654 9.956 1.00 0.51 H new ATOM 991 N PHE A 66 0.315 0.205 5.955 1.00 0.32 N ATOM 992 CA PHE A 66 1.223 -0.276 4.919 1.00 0.31 C ATOM 993 C PHE A 66 0.492 -0.562 3.602 1.00 0.24 C ATOM 994 O PHE A 66 0.953 -0.194 2.525 1.00 0.25 O ATOM 995 CB PHE A 66 1.922 -1.511 5.489 1.00 0.36 C ATOM 996 CG PHE A 66 2.646 -2.352 4.476 1.00 0.31 C ATOM 997 CD1 PHE A 66 3.968 -2.050 4.131 1.00 0.28 C ATOM 998 CD2 PHE A 66 1.994 -3.446 3.884 1.00 0.33 C ATOM 999 CE1 PHE A 66 4.626 -2.801 3.157 1.00 0.27 C ATOM 1000 CE2 PHE A 66 2.676 -4.239 2.949 1.00 0.31 C ATOM 1001 CZ PHE A 66 3.999 -3.918 2.598 1.00 0.28 C ATOM 0 H PHE A 66 0.405 -0.322 6.823 1.00 0.32 H new ATOM 0 HA PHE A 66 1.959 0.486 4.662 1.00 0.31 H new ATOM 0 HB2 PHE A 66 2.635 -1.189 6.248 1.00 0.36 H new ATOM 0 HB3 PHE A 66 1.180 -2.131 5.991 1.00 0.36 H new ATOM 0 HD1 PHE A 66 4.480 -1.234 4.620 1.00 0.28 H new ATOM 0 HD2 PHE A 66 0.972 -3.676 4.147 1.00 0.33 H new ATOM 0 HE1 PHE A 66 5.618 -2.520 2.835 1.00 0.27 H new ATOM 0 HE2 PHE A 66 2.187 -5.092 2.501 1.00 0.31 H new ATOM 0 HZ PHE A 66 4.533 -4.538 1.893 1.00 0.28 H new ATOM 1011 N PHE A 67 -0.656 -1.227 3.660 1.00 0.26 N ATOM 1012 CA PHE A 67 -1.441 -1.514 2.472 1.00 0.23 C ATOM 1013 C PHE A 67 -2.038 -0.218 1.918 1.00 0.22 C ATOM 1014 O PHE A 67 -2.006 0.046 0.716 1.00 0.23 O ATOM 1015 CB PHE A 67 -2.522 -2.533 2.840 1.00 0.27 C ATOM 1016 CG PHE A 67 -3.434 -2.884 1.688 1.00 0.29 C ATOM 1017 CD1 PHE A 67 -3.028 -3.820 0.720 1.00 0.35 C ATOM 1018 CD2 PHE A 67 -4.684 -2.255 1.574 1.00 0.38 C ATOM 1019 CE1 PHE A 67 -3.879 -4.126 -0.355 1.00 0.39 C ATOM 1020 CE2 PHE A 67 -5.527 -2.564 0.493 1.00 0.46 C ATOM 1021 CZ PHE A 67 -5.128 -3.499 -0.473 1.00 0.42 C ATOM 0 H PHE A 67 -1.064 -1.579 4.526 1.00 0.26 H new ATOM 0 HA PHE A 67 -0.815 -1.940 1.688 1.00 0.23 H new ATOM 0 HB2 PHE A 67 -2.044 -3.442 3.205 1.00 0.27 H new ATOM 0 HB3 PHE A 67 -3.121 -2.136 3.660 1.00 0.27 H new ATOM 0 HD1 PHE A 67 -2.065 -4.302 0.803 1.00 0.35 H new ATOM 0 HD2 PHE A 67 -4.997 -1.535 2.316 1.00 0.38 H new ATOM 0 HE1 PHE A 67 -3.569 -4.849 -1.095 1.00 0.39 H new ATOM 0 HE2 PHE A 67 -6.488 -2.079 0.406 1.00 0.46 H new ATOM 0 HZ PHE A 67 -5.778 -3.735 -1.302 1.00 0.42 H new ATOM 1031 N ALA A 68 -2.605 0.606 2.796 1.00 0.24 N ATOM 1032 CA ALA A 68 -3.301 1.808 2.385 1.00 0.28 C ATOM 1033 C ALA A 68 -2.352 2.831 1.729 1.00 0.28 C ATOM 1034 O ALA A 68 -2.701 3.484 0.747 1.00 0.36 O ATOM 1035 CB ALA A 68 -4.005 2.342 3.629 1.00 0.36 C ATOM 0 H ALA A 68 -2.592 0.455 3.805 1.00 0.24 H new ATOM 0 HA ALA A 68 -4.034 1.596 1.607 1.00 0.28 H new ATOM 0 HB1 ALA A 68 -4.549 3.253 3.377 1.00 0.36 H new ATOM 0 HB2 ALA A 68 -4.704 1.593 4.001 1.00 0.36 H new ATOM 0 HB3 ALA A 68 -3.266 2.562 4.399 1.00 0.36 H new ATOM 1041 N GLU A 69 -1.137 2.978 2.257 1.00 0.30 N ATOM 1042 CA GLU A 69 -0.102 3.830 1.686 1.00 0.32 C ATOM 1043 C GLU A 69 0.451 3.206 0.410 1.00 0.27 C ATOM 1044 O GLU A 69 0.706 3.939 -0.542 1.00 0.27 O ATOM 1045 CB GLU A 69 0.978 4.178 2.724 1.00 0.51 C ATOM 1046 CG GLU A 69 1.773 2.982 3.260 1.00 1.20 C ATOM 1047 CD GLU A 69 3.104 2.728 2.559 1.00 2.53 C ATOM 1048 OE1 GLU A 69 3.269 3.188 1.408 1.00 3.08 O ATOM 1049 OE2 GLU A 69 3.960 2.092 3.211 1.00 3.80 O ATOM 0 H GLU A 69 -0.843 2.499 3.108 1.00 0.30 H new ATOM 0 HA GLU A 69 -0.543 4.785 1.400 1.00 0.32 H new ATOM 0 HB2 GLU A 69 1.675 4.887 2.277 1.00 0.51 H new ATOM 0 HB3 GLU A 69 0.503 4.685 3.564 1.00 0.51 H new ATOM 0 HG2 GLU A 69 1.962 3.137 4.322 1.00 1.20 H new ATOM 0 HG3 GLU A 69 1.157 2.087 3.173 1.00 1.20 H new ATOM 1056 N ALA A 70 0.532 1.873 0.319 1.00 0.29 N ATOM 1057 CA ALA A 70 0.883 1.229 -0.940 1.00 0.33 C ATOM 1058 C ALA A 70 -0.048 1.699 -2.057 1.00 0.33 C ATOM 1059 O ALA A 70 0.442 2.012 -3.133 1.00 0.37 O ATOM 1060 CB ALA A 70 0.916 -0.294 -0.799 1.00 0.38 C ATOM 0 H ALA A 70 0.361 1.232 1.094 1.00 0.29 H new ATOM 0 HA ALA A 70 1.894 1.529 -1.215 1.00 0.33 H new ATOM 0 HB1 ALA A 70 1.181 -0.742 -1.756 1.00 0.38 H new ATOM 0 HB2 ALA A 70 1.656 -0.574 -0.050 1.00 0.38 H new ATOM 0 HB3 ALA A 70 -0.066 -0.652 -0.490 1.00 0.38 H new ATOM 1066 N PHE A 71 -1.362 1.820 -1.826 1.00 0.36 N ATOM 1067 CA PHE A 71 -2.242 2.439 -2.822 1.00 0.45 C ATOM 1068 C PHE A 71 -1.777 3.848 -3.173 1.00 0.42 C ATOM 1069 O PHE A 71 -1.685 4.172 -4.357 1.00 0.48 O ATOM 1070 CB PHE A 71 -3.699 2.459 -2.361 1.00 0.59 C ATOM 1071 CG PHE A 71 -4.655 3.051 -3.384 1.00 1.31 C ATOM 1072 CD1 PHE A 71 -4.838 4.445 -3.450 1.00 3.36 C ATOM 1073 CD2 PHE A 71 -5.351 2.220 -4.280 1.00 1.46 C ATOM 1074 CE1 PHE A 71 -5.702 5.009 -4.405 1.00 4.15 C ATOM 1075 CE2 PHE A 71 -6.223 2.781 -5.232 1.00 1.88 C ATOM 1076 CZ PHE A 71 -6.397 4.174 -5.295 1.00 3.00 C ATOM 0 H PHE A 71 -1.830 1.504 -0.977 1.00 0.36 H new ATOM 0 HA PHE A 71 -2.184 1.823 -3.720 1.00 0.45 H new ATOM 0 HB2 PHE A 71 -4.012 1.441 -2.131 1.00 0.59 H new ATOM 0 HB3 PHE A 71 -3.770 3.031 -1.436 1.00 0.59 H new ATOM 0 HD1 PHE A 71 -4.310 5.087 -2.761 1.00 3.36 H new ATOM 0 HD2 PHE A 71 -5.216 1.149 -4.238 1.00 1.46 H new ATOM 0 HE1 PHE A 71 -5.831 6.080 -4.454 1.00 4.15 H new ATOM 0 HE2 PHE A 71 -6.759 2.139 -5.915 1.00 1.88 H new ATOM 0 HZ PHE A 71 -7.065 4.602 -6.028 1.00 3.00 H new ATOM 1086 N ARG A 72 -1.516 4.705 -2.177 1.00 0.37 N ATOM 1087 CA ARG A 72 -1.068 6.067 -2.459 1.00 0.38 C ATOM 1088 C ARG A 72 0.089 6.035 -3.458 1.00 0.39 C ATOM 1089 O ARG A 72 0.000 6.617 -4.537 1.00 0.46 O ATOM 1090 CB ARG A 72 -0.713 6.841 -1.172 1.00 0.40 C ATOM 1091 CG ARG A 72 -0.017 8.165 -1.533 1.00 0.48 C ATOM 1092 CD ARG A 72 0.166 9.112 -0.339 1.00 0.70 C ATOM 1093 NE ARG A 72 1.565 9.314 0.077 1.00 0.79 N ATOM 1094 CZ ARG A 72 2.631 9.666 -0.660 1.00 1.80 C ATOM 1095 NH1 ARG A 72 2.525 9.937 -1.960 1.00 3.73 N ATOM 1096 NH2 ARG A 72 3.832 9.741 -0.094 1.00 1.88 N ATOM 0 H ARG A 72 -1.607 4.481 -1.186 1.00 0.37 H new ATOM 0 HA ARG A 72 -1.894 6.615 -2.913 1.00 0.38 H new ATOM 0 HB2 ARG A 72 -1.617 7.040 -0.596 1.00 0.40 H new ATOM 0 HB3 ARG A 72 -0.060 6.237 -0.542 1.00 0.40 H new ATOM 0 HG2 ARG A 72 0.960 7.946 -1.964 1.00 0.48 H new ATOM 0 HG3 ARG A 72 -0.599 8.673 -2.302 1.00 0.48 H new ATOM 0 HD2 ARG A 72 -0.268 10.080 -0.590 1.00 0.70 H new ATOM 0 HD3 ARG A 72 -0.398 8.721 0.508 1.00 0.70 H new ATOM 0 HE ARG A 72 1.751 9.165 1.069 1.00 0.79 H new ATOM 0 HH11 ARG A 72 1.617 9.880 -2.421 1.00 3.73 H new ATOM 0 HH12 ARG A 72 3.352 10.202 -2.495 1.00 3.73 H new ATOM 0 HH21 ARG A 72 3.942 9.531 0.898 1.00 1.88 H new ATOM 0 HH22 ARG A 72 4.643 10.008 -0.652 1.00 1.88 H new ATOM 1110 N LEU A 73 1.161 5.348 -3.088 1.00 0.34 N ATOM 1111 CA LEU A 73 2.397 5.270 -3.842 1.00 0.35 C ATOM 1112 C LEU A 73 2.175 4.593 -5.181 1.00 0.40 C ATOM 1113 O LEU A 73 2.887 4.880 -6.135 1.00 0.54 O ATOM 1114 CB LEU A 73 3.457 4.558 -3.014 1.00 0.32 C ATOM 1115 CG LEU A 73 3.917 5.236 -1.699 1.00 0.29 C ATOM 1116 CD1 LEU A 73 5.390 5.660 -1.763 1.00 0.48 C ATOM 1117 CD2 LEU A 73 3.148 6.481 -1.261 1.00 0.31 C ATOM 0 H LEU A 73 1.191 4.811 -2.221 1.00 0.34 H new ATOM 0 HA LEU A 73 2.751 6.279 -4.055 1.00 0.35 H new ATOM 0 HB2 LEU A 73 3.079 3.566 -2.766 1.00 0.32 H new ATOM 0 HB3 LEU A 73 4.335 4.416 -3.644 1.00 0.32 H new ATOM 0 HG LEU A 73 3.724 4.448 -0.971 1.00 0.29 H new ATOM 0 HD11 LEU A 73 5.674 6.131 -0.822 1.00 0.48 H new ATOM 0 HD12 LEU A 73 6.014 4.783 -1.932 1.00 0.48 H new ATOM 0 HD13 LEU A 73 5.530 6.368 -2.580 1.00 0.48 H new ATOM 0 HD21 LEU A 73 3.568 6.859 -0.329 1.00 0.31 H new ATOM 0 HD22 LEU A 73 3.228 7.248 -2.032 1.00 0.31 H new ATOM 0 HD23 LEU A 73 2.099 6.226 -1.110 1.00 0.31 H new ATOM 1129 N MET A 74 1.188 3.711 -5.275 1.00 0.40 N ATOM 1130 CA MET A 74 0.898 2.989 -6.496 1.00 0.48 C ATOM 1131 C MET A 74 0.350 3.913 -7.583 1.00 0.50 C ATOM 1132 O MET A 74 0.633 3.707 -8.767 1.00 0.54 O ATOM 1133 CB MET A 74 -0.059 1.835 -6.187 1.00 0.57 C ATOM 1134 CG MET A 74 -0.137 0.907 -7.385 1.00 1.10 C ATOM 1135 SD MET A 74 -1.471 1.257 -8.563 1.00 2.09 S ATOM 1136 CE MET A 74 -0.819 0.378 -10.006 1.00 2.62 C ATOM 0 H MET A 74 0.567 3.479 -4.500 1.00 0.40 H new ATOM 0 HA MET A 74 1.826 2.575 -6.891 1.00 0.48 H new ATOM 0 HB2 MET A 74 0.287 1.287 -5.311 1.00 0.57 H new ATOM 0 HB3 MET A 74 -1.049 2.224 -5.950 1.00 0.57 H new ATOM 0 HG2 MET A 74 0.813 0.949 -7.917 1.00 1.10 H new ATOM 0 HG3 MET A 74 -0.255 -0.115 -7.023 1.00 1.10 H new ATOM 0 HE1 MET A 74 -1.513 0.483 -10.840 1.00 2.62 H new ATOM 0 HE2 MET A 74 0.147 0.800 -10.283 1.00 2.62 H new ATOM 0 HE3 MET A 74 -0.698 -0.678 -9.765 1.00 2.62 H new ATOM 1146 N HIS A 75 -0.452 4.916 -7.212 1.00 0.55 N ATOM 1147 CA HIS A 75 -1.025 5.837 -8.190 1.00 0.64 C ATOM 1148 C HIS A 75 -0.194 7.100 -8.383 1.00 0.65 C ATOM 1149 O HIS A 75 -0.580 7.908 -9.227 1.00 0.95 O ATOM 1150 CB HIS A 75 -2.467 6.224 -7.838 1.00 0.76 C ATOM 1151 CG HIS A 75 -2.536 7.249 -6.739 1.00 0.84 C ATOM 1152 ND1 HIS A 75 -2.180 8.587 -6.852 1.00 0.95 N ATOM 1153 CD2 HIS A 75 -2.772 6.966 -5.429 1.00 1.01 C ATOM 1154 CE1 HIS A 75 -2.159 9.102 -5.607 1.00 1.16 C ATOM 1155 NE2 HIS A 75 -2.535 8.140 -4.744 1.00 1.20 N ATOM 0 H HIS A 75 -0.716 5.108 -6.246 1.00 0.55 H new ATOM 0 HA HIS A 75 -1.022 5.288 -9.132 1.00 0.64 H new ATOM 0 HB2 HIS A 75 -2.962 6.615 -8.727 1.00 0.76 H new ATOM 0 HB3 HIS A 75 -3.015 5.332 -7.534 1.00 0.76 H new ATOM 0 HD1 HIS A 75 -1.973 9.087 -7.717 1.00 0.95 H new ATOM 0 HD2 HIS A 75 -3.081 6.019 -5.012 1.00 1.01 H new ATOM 0 HE1 HIS A 75 -1.887 10.114 -5.346 1.00 1.16 H new ATOM 1164 N SER A 76 0.812 7.367 -7.540 1.00 0.60 N ATOM 1165 CA SER A 76 1.527 8.626 -7.485 1.00 0.62 C ATOM 1166 C SER A 76 1.769 9.218 -8.860 1.00 0.63 C ATOM 1167 O SER A 76 2.256 8.578 -9.788 1.00 0.56 O ATOM 1168 CB SER A 76 2.801 8.459 -6.669 1.00 0.64 C ATOM 1169 OG SER A 76 2.391 8.243 -5.341 1.00 1.01 O ATOM 0 H SER A 76 1.153 6.685 -6.862 1.00 0.60 H new ATOM 0 HA SER A 76 0.900 9.359 -6.976 1.00 0.62 H new ATOM 0 HB2 SER A 76 3.391 7.619 -7.036 1.00 0.64 H new ATOM 0 HB3 SER A 76 3.430 9.346 -6.743 1.00 0.64 H new ATOM 0 HG SER A 76 2.971 8.748 -4.733 1.00 1.01 H new ATOM 1175 N THR A 77 1.349 10.468 -8.972 1.00 0.83 N ATOM 1176 CA THR A 77 1.520 11.299 -10.147 1.00 0.98 C ATOM 1177 C THR A 77 2.994 11.311 -10.522 1.00 0.94 C ATOM 1178 O THR A 77 3.356 11.126 -11.683 1.00 1.00 O ATOM 1179 CB THR A 77 1.003 12.702 -9.817 1.00 1.19 C ATOM 1180 OG1 THR A 77 1.414 13.044 -8.505 1.00 1.23 O ATOM 1181 CG2 THR A 77 -0.524 12.722 -9.851 1.00 1.33 C ATOM 0 H THR A 77 0.861 10.948 -8.216 1.00 0.83 H new ATOM 0 HA THR A 77 0.959 10.916 -10.999 1.00 0.98 H new ATOM 0 HB THR A 77 1.399 13.406 -10.549 1.00 1.19 H new ATOM 0 HG1 THR A 77 1.089 13.942 -8.284 1.00 1.23 H new ATOM 0 HG21 THR A 77 -0.880 13.725 -9.615 1.00 1.33 H new ATOM 0 HG22 THR A 77 -0.870 12.439 -10.845 1.00 1.33 H new ATOM 0 HG23 THR A 77 -0.914 12.016 -9.117 1.00 1.33 H new ATOM 1189 N ASP A 78 3.848 11.471 -9.512 1.00 0.88 N ATOM 1190 CA ASP A 78 5.263 11.227 -9.689 1.00 0.87 C ATOM 1191 C ASP A 78 5.473 9.738 -9.970 1.00 0.72 C ATOM 1192 O ASP A 78 5.362 8.890 -9.082 1.00 0.57 O ATOM 1193 CB ASP A 78 6.052 11.682 -8.464 1.00 0.90 C ATOM 1194 CG ASP A 78 7.498 11.220 -8.595 1.00 1.06 C ATOM 1195 OD1 ASP A 78 7.964 11.130 -9.754 1.00 1.46 O ATOM 1196 OD2 ASP A 78 8.085 10.863 -7.554 1.00 2.37 O ATOM 0 H ASP A 78 3.580 11.766 -8.573 1.00 0.88 H new ATOM 0 HA ASP A 78 5.633 11.806 -10.535 1.00 0.87 H new ATOM 0 HB2 ASP A 78 6.012 12.768 -8.374 1.00 0.90 H new ATOM 0 HB3 ASP A 78 5.608 11.271 -7.558 1.00 0.90 H new ATOM 1201 N HIS A 79 5.797 9.419 -11.224 1.00 0.80 N ATOM 1202 CA HIS A 79 6.105 8.057 -11.628 1.00 0.69 C ATOM 1203 C HIS A 79 7.239 7.487 -10.778 1.00 0.61 C ATOM 1204 O HIS A 79 7.260 6.283 -10.531 1.00 0.53 O ATOM 1205 CB HIS A 79 6.435 7.983 -13.128 1.00 0.78 C ATOM 1206 CG HIS A 79 5.544 7.023 -13.876 1.00 2.00 C ATOM 1207 ND1 HIS A 79 4.671 7.354 -14.897 1.00 3.30 N ATOM 1208 CD2 HIS A 79 5.474 5.673 -13.673 1.00 3.60 C ATOM 1209 CE1 HIS A 79 4.085 6.213 -15.312 1.00 4.99 C ATOM 1210 NE2 HIS A 79 4.557 5.180 -14.582 1.00 5.19 N ATOM 0 H HIS A 79 5.852 10.099 -11.982 1.00 0.80 H new ATOM 0 HA HIS A 79 5.219 7.444 -11.460 1.00 0.69 H new ATOM 0 HB2 HIS A 79 6.339 8.977 -13.566 1.00 0.78 H new ATOM 0 HB3 HIS A 79 7.474 7.679 -13.252 1.00 0.78 H new ATOM 0 HD2 HIS A 79 6.028 5.102 -12.943 1.00 3.60 H new ATOM 0 HE1 HIS A 79 3.354 6.137 -16.103 1.00 4.99 H new ATOM 0 HE2 HIS A 79 4.284 4.203 -14.684 1.00 5.19 H new ATOM 1219 N ALA A 80 8.190 8.320 -10.352 1.00 0.68 N ATOM 1220 CA ALA A 80 9.299 7.858 -9.546 1.00 0.68 C ATOM 1221 C ALA A 80 8.793 7.271 -8.239 1.00 0.59 C ATOM 1222 O ALA A 80 9.202 6.169 -7.904 1.00 0.53 O ATOM 1223 CB ALA A 80 10.281 8.983 -9.263 1.00 0.84 C ATOM 0 H ALA A 80 8.206 9.319 -10.557 1.00 0.68 H new ATOM 0 HA ALA A 80 9.821 7.084 -10.109 1.00 0.68 H new ATOM 0 HB1 ALA A 80 11.103 8.604 -8.655 1.00 0.84 H new ATOM 0 HB2 ALA A 80 10.673 9.369 -10.204 1.00 0.84 H new ATOM 0 HB3 ALA A 80 9.772 9.784 -8.726 1.00 0.84 H new ATOM 1229 N GLU A 81 7.917 7.969 -7.503 1.00 0.61 N ATOM 1230 CA GLU A 81 7.359 7.490 -6.239 1.00 0.57 C ATOM 1231 C GLU A 81 6.896 6.047 -6.386 1.00 0.49 C ATOM 1232 O GLU A 81 7.171 5.193 -5.542 1.00 0.48 O ATOM 1233 CB GLU A 81 6.222 8.398 -5.722 1.00 0.59 C ATOM 1234 CG GLU A 81 6.587 9.078 -4.390 1.00 0.78 C ATOM 1235 CD GLU A 81 5.376 9.662 -3.642 1.00 1.65 C ATOM 1236 OE1 GLU A 81 4.320 9.915 -4.263 1.00 2.74 O ATOM 1237 OE2 GLU A 81 5.438 9.810 -2.402 1.00 2.59 O ATOM 0 H GLU A 81 7.575 8.891 -7.775 1.00 0.61 H new ATOM 0 HA GLU A 81 8.149 7.529 -5.489 1.00 0.57 H new ATOM 0 HB2 GLU A 81 5.999 9.160 -6.469 1.00 0.59 H new ATOM 0 HB3 GLU A 81 5.317 7.806 -5.590 1.00 0.59 H new ATOM 0 HG2 GLU A 81 7.085 8.353 -3.747 1.00 0.78 H new ATOM 0 HG3 GLU A 81 7.303 9.877 -4.584 1.00 0.78 H new ATOM 1244 N ARG A 82 6.247 5.761 -7.511 1.00 0.45 N ATOM 1245 CA ARG A 82 5.740 4.423 -7.764 1.00 0.37 C ATOM 1246 C ARG A 82 6.901 3.454 -7.882 1.00 0.34 C ATOM 1247 O ARG A 82 6.929 2.431 -7.211 1.00 0.32 O ATOM 1248 CB ARG A 82 4.947 4.388 -9.064 1.00 0.37 C ATOM 1249 CG ARG A 82 3.754 5.331 -9.007 1.00 0.45 C ATOM 1250 CD ARG A 82 3.325 5.688 -10.423 1.00 0.51 C ATOM 1251 NE ARG A 82 2.009 5.114 -10.716 1.00 0.64 N ATOM 1252 CZ ARG A 82 0.991 5.681 -11.367 1.00 1.71 C ATOM 1253 NH1 ARG A 82 1.066 6.939 -11.792 1.00 2.99 N ATOM 1254 NH2 ARG A 82 -0.112 4.962 -11.575 1.00 1.83 N ATOM 0 H ARG A 82 6.063 6.434 -8.255 1.00 0.45 H new ATOM 0 HA ARG A 82 5.091 4.140 -6.936 1.00 0.37 H new ATOM 0 HB2 ARG A 82 5.594 4.666 -9.895 1.00 0.37 H new ATOM 0 HB3 ARG A 82 4.602 3.372 -9.255 1.00 0.37 H new ATOM 0 HG2 ARG A 82 2.929 4.860 -8.473 1.00 0.45 H new ATOM 0 HG3 ARG A 82 4.016 6.234 -8.456 1.00 0.45 H new ATOM 0 HD2 ARG A 82 3.290 6.771 -10.537 1.00 0.51 H new ATOM 0 HD3 ARG A 82 4.059 5.315 -11.137 1.00 0.51 H new ATOM 0 HE ARG A 82 1.851 4.164 -10.381 1.00 0.64 H new ATOM 0 HH11 ARG A 82 1.910 7.485 -11.622 1.00 2.99 H new ATOM 0 HH12 ARG A 82 0.279 7.358 -12.288 1.00 2.99 H new ATOM 0 HH21 ARG A 82 -0.165 4.000 -11.239 1.00 1.83 H new ATOM 0 HH22 ARG A 82 -0.903 5.373 -12.070 1.00 1.83 H new ATOM 1268 N LEU A 83 7.856 3.750 -8.764 1.00 0.36 N ATOM 1269 CA LEU A 83 9.013 2.894 -8.957 1.00 0.39 C ATOM 1270 C LEU A 83 9.914 2.834 -7.729 1.00 0.46 C ATOM 1271 O LEU A 83 10.695 1.896 -7.640 1.00 0.50 O ATOM 1272 CB LEU A 83 9.832 3.291 -10.190 1.00 0.47 C ATOM 1273 CG LEU A 83 9.259 2.799 -11.527 1.00 0.48 C ATOM 1274 CD1 LEU A 83 8.642 1.400 -11.464 1.00 0.50 C ATOM 1275 CD2 LEU A 83 8.205 3.750 -12.093 1.00 0.45 C ATOM 0 H LEU A 83 7.845 4.581 -9.355 1.00 0.36 H new ATOM 0 HA LEU A 83 8.607 1.896 -9.122 1.00 0.39 H new ATOM 0 HB2 LEU A 83 9.911 4.378 -10.222 1.00 0.47 H new ATOM 0 HB3 LEU A 83 10.844 2.901 -10.078 1.00 0.47 H new ATOM 0 HG LEU A 83 10.130 2.765 -12.182 1.00 0.48 H new ATOM 0 HD11 LEU A 83 8.260 1.126 -12.448 1.00 0.50 H new ATOM 0 HD12 LEU A 83 9.401 0.681 -11.156 1.00 0.50 H new ATOM 0 HD13 LEU A 83 7.824 1.395 -10.743 1.00 0.50 H new ATOM 0 HD21 LEU A 83 7.831 3.357 -13.039 1.00 0.45 H new ATOM 0 HD22 LEU A 83 7.380 3.841 -11.386 1.00 0.45 H new ATOM 0 HD23 LEU A 83 8.651 4.731 -12.258 1.00 0.45 H new ATOM 1287 N LYS A 84 9.828 3.752 -6.763 1.00 0.51 N ATOM 1288 CA LYS A 84 10.518 3.527 -5.498 1.00 0.60 C ATOM 1289 C LYS A 84 9.834 2.361 -4.809 1.00 0.53 C ATOM 1290 O LYS A 84 10.508 1.437 -4.374 1.00 0.63 O ATOM 1291 CB LYS A 84 10.524 4.759 -4.581 1.00 0.70 C ATOM 1292 CG LYS A 84 11.704 5.712 -4.823 1.00 0.81 C ATOM 1293 CD LYS A 84 11.436 6.724 -5.942 1.00 1.11 C ATOM 1294 CE LYS A 84 12.495 7.834 -5.992 1.00 1.14 C ATOM 1295 NZ LYS A 84 12.473 8.695 -4.787 1.00 1.56 N ATOM 0 H LYS A 84 9.307 4.626 -6.829 1.00 0.51 H new ATOM 0 HA LYS A 84 11.566 3.313 -5.707 1.00 0.60 H new ATOM 0 HB2 LYS A 84 9.593 5.308 -4.721 1.00 0.70 H new ATOM 0 HB3 LYS A 84 10.546 4.427 -3.543 1.00 0.70 H new ATOM 0 HG2 LYS A 84 11.926 6.249 -3.901 1.00 0.81 H new ATOM 0 HG3 LYS A 84 12.590 5.128 -5.073 1.00 0.81 H new ATOM 0 HD2 LYS A 84 11.412 6.205 -6.900 1.00 1.11 H new ATOM 0 HD3 LYS A 84 10.452 7.170 -5.797 1.00 1.11 H new ATOM 0 HE2 LYS A 84 13.483 7.385 -6.095 1.00 1.14 H new ATOM 0 HE3 LYS A 84 12.330 8.449 -6.877 1.00 1.14 H new ATOM 0 HZ1 LYS A 84 13.014 9.564 -4.971 1.00 1.56 H new ATOM 0 HZ2 LYS A 84 11.490 8.942 -4.555 1.00 1.56 H new ATOM 0 HZ3 LYS A 84 12.900 8.184 -3.988 1.00 1.56 H new ATOM 1309 N VAL A 85 8.503 2.370 -4.727 1.00 0.40 N ATOM 1310 CA VAL A 85 7.792 1.237 -4.156 1.00 0.30 C ATOM 1311 C VAL A 85 8.125 -0.035 -4.904 1.00 0.29 C ATOM 1312 O VAL A 85 8.370 -1.045 -4.273 1.00 0.51 O ATOM 1313 CB VAL A 85 6.283 1.497 -4.101 1.00 0.28 C ATOM 1314 CG1 VAL A 85 5.459 0.311 -3.577 1.00 0.28 C ATOM 1315 CG2 VAL A 85 6.112 2.667 -3.143 1.00 0.42 C ATOM 0 H VAL A 85 7.909 3.136 -5.044 1.00 0.40 H new ATOM 0 HA VAL A 85 8.126 1.107 -3.127 1.00 0.30 H new ATOM 0 HB VAL A 85 5.920 1.684 -5.112 1.00 0.28 H new ATOM 0 HG11 VAL A 85 4.402 0.577 -3.570 1.00 0.28 H new ATOM 0 HG12 VAL A 85 5.611 -0.552 -4.225 1.00 0.28 H new ATOM 0 HG13 VAL A 85 5.778 0.065 -2.564 1.00 0.28 H new ATOM 0 HG21 VAL A 85 5.054 2.912 -3.053 1.00 0.42 H new ATOM 0 HG22 VAL A 85 6.507 2.396 -2.164 1.00 0.42 H new ATOM 0 HG23 VAL A 85 6.653 3.533 -3.526 1.00 0.42 H new ATOM 1325 N GLN A 86 8.128 -0.035 -6.230 1.00 0.30 N ATOM 1326 CA GLN A 86 8.285 -1.285 -6.948 1.00 0.30 C ATOM 1327 C GLN A 86 9.713 -1.814 -6.814 1.00 0.41 C ATOM 1328 O GLN A 86 9.916 -2.978 -6.491 1.00 0.48 O ATOM 1329 CB GLN A 86 7.901 -1.071 -8.425 1.00 0.37 C ATOM 1330 CG GLN A 86 6.857 -2.091 -8.900 1.00 0.70 C ATOM 1331 CD GLN A 86 7.251 -2.900 -10.133 1.00 1.14 C ATOM 1332 OE1 GLN A 86 8.393 -2.905 -10.574 1.00 1.75 O ATOM 1333 NE2 GLN A 86 6.296 -3.618 -10.709 1.00 1.77 N ATOM 0 H GLN A 86 8.026 0.795 -6.815 1.00 0.30 H new ATOM 0 HA GLN A 86 7.623 -2.036 -6.517 1.00 0.30 H new ATOM 0 HB2 GLN A 86 7.508 -0.063 -8.555 1.00 0.37 H new ATOM 0 HB3 GLN A 86 8.793 -1.149 -9.047 1.00 0.37 H new ATOM 0 HG2 GLN A 86 6.650 -2.782 -8.083 1.00 0.70 H new ATOM 0 HG3 GLN A 86 5.928 -1.563 -9.114 1.00 0.70 H new ATOM 0 HE21 GLN A 86 5.349 -3.604 -10.330 1.00 1.77 H new ATOM 0 HE22 GLN A 86 6.509 -4.184 -11.530 1.00 1.77 H new ATOM 1342 N LYS A 87 10.709 -0.960 -7.052 1.00 0.50 N ATOM 1343 CA LYS A 87 12.117 -1.289 -6.927 1.00 0.62 C ATOM 1344 C LYS A 87 12.418 -1.826 -5.533 1.00 0.68 C ATOM 1345 O LYS A 87 13.044 -2.872 -5.395 1.00 0.79 O ATOM 1346 CB LYS A 87 12.924 -0.024 -7.241 1.00 0.66 C ATOM 1347 CG LYS A 87 14.419 -0.284 -7.107 1.00 1.26 C ATOM 1348 CD LYS A 87 15.232 0.915 -7.599 1.00 1.31 C ATOM 1349 CE LYS A 87 16.558 0.356 -8.112 1.00 2.36 C ATOM 1350 NZ LYS A 87 17.481 1.417 -8.568 1.00 2.60 N ATOM 0 H LYS A 87 10.547 0.004 -7.344 1.00 0.50 H new ATOM 0 HA LYS A 87 12.394 -2.076 -7.629 1.00 0.62 H new ATOM 0 HB2 LYS A 87 12.699 0.314 -8.253 1.00 0.66 H new ATOM 0 HB3 LYS A 87 12.628 0.778 -6.564 1.00 0.66 H new ATOM 0 HG2 LYS A 87 14.664 -0.490 -6.065 1.00 1.26 H new ATOM 0 HG3 LYS A 87 14.690 -1.171 -7.680 1.00 1.26 H new ATOM 0 HD2 LYS A 87 14.702 1.445 -8.390 1.00 1.31 H new ATOM 0 HD3 LYS A 87 15.398 1.629 -6.792 1.00 1.31 H new ATOM 0 HE2 LYS A 87 17.036 -0.221 -7.320 1.00 2.36 H new ATOM 0 HE3 LYS A 87 16.365 -0.331 -8.935 1.00 2.36 H new ATOM 0 HZ1 LYS A 87 18.365 0.986 -8.906 1.00 2.60 H new ATOM 0 HZ2 LYS A 87 17.039 1.953 -9.342 1.00 2.60 H new ATOM 0 HZ3 LYS A 87 17.689 2.059 -7.777 1.00 2.60 H new ATOM 1364 N ASN A 88 12.005 -1.086 -4.506 1.00 0.65 N ATOM 1365 CA ASN A 88 12.220 -1.461 -3.118 1.00 0.70 C ATOM 1366 C ASN A 88 11.455 -2.741 -2.800 1.00 0.91 C ATOM 1367 O ASN A 88 11.962 -3.579 -2.064 1.00 1.54 O ATOM 1368 CB ASN A 88 11.755 -0.349 -2.164 1.00 0.72 C ATOM 1369 CG ASN A 88 12.600 0.920 -2.222 1.00 0.61 C ATOM 1370 OD1 ASN A 88 13.366 1.140 -3.156 1.00 0.92 O ATOM 1371 ND2 ASN A 88 12.488 1.781 -1.217 1.00 1.00 N ATOM 0 H ASN A 88 11.508 -0.203 -4.619 1.00 0.65 H new ATOM 0 HA ASN A 88 13.289 -1.620 -2.977 1.00 0.70 H new ATOM 0 HB2 ASN A 88 10.721 -0.094 -2.398 1.00 0.72 H new ATOM 0 HB3 ASN A 88 11.766 -0.733 -1.144 1.00 0.72 H new ATOM 0 HD21 ASN A 88 13.042 2.637 -1.215 1.00 1.00 H new ATOM 0 HD22 ASN A 88 11.848 1.586 -0.447 1.00 1.00 H new ATOM 1378 N ALA A 89 10.230 -2.849 -3.322 1.00 0.47 N ATOM 1379 CA ALA A 89 9.214 -3.808 -2.923 1.00 0.45 C ATOM 1380 C ALA A 89 8.498 -4.393 -4.141 1.00 0.41 C ATOM 1381 O ALA A 89 7.319 -4.108 -4.391 1.00 0.37 O ATOM 1382 CB ALA A 89 8.185 -3.126 -2.017 1.00 0.45 C ATOM 0 H ALA A 89 9.911 -2.236 -4.072 1.00 0.47 H new ATOM 0 HA ALA A 89 9.708 -4.618 -2.386 1.00 0.45 H new ATOM 0 HB1 ALA A 89 7.425 -3.849 -1.721 1.00 0.45 H new ATOM 0 HB2 ALA A 89 8.683 -2.738 -1.128 1.00 0.45 H new ATOM 0 HB3 ALA A 89 7.713 -2.305 -2.556 1.00 0.45 H new ATOM 1388 N PRO A 90 9.159 -5.288 -4.882 1.00 0.59 N ATOM 1389 CA PRO A 90 8.611 -5.835 -6.111 1.00 0.72 C ATOM 1390 C PRO A 90 7.344 -6.659 -5.856 1.00 0.92 C ATOM 1391 O PRO A 90 6.572 -6.903 -6.781 1.00 1.98 O ATOM 1392 CB PRO A 90 9.758 -6.633 -6.739 1.00 0.99 C ATOM 1393 CG PRO A 90 10.664 -6.979 -5.556 1.00 0.97 C ATOM 1394 CD PRO A 90 10.503 -5.776 -4.630 1.00 0.77 C ATOM 0 HA PRO A 90 8.270 -5.059 -6.797 1.00 0.72 H new ATOM 0 HB2 PRO A 90 9.393 -7.531 -7.237 1.00 0.99 H new ATOM 0 HB3 PRO A 90 10.288 -6.046 -7.489 1.00 0.99 H new ATOM 0 HG2 PRO A 90 10.356 -7.905 -5.070 1.00 0.97 H new ATOM 0 HG3 PRO A 90 11.700 -7.112 -5.868 1.00 0.97 H new ATOM 0 HD2 PRO A 90 10.630 -6.061 -3.586 1.00 0.77 H new ATOM 0 HD3 PRO A 90 11.248 -5.010 -4.844 1.00 0.77 H new ATOM 1402 N LYS A 91 7.095 -7.065 -4.604 1.00 0.53 N ATOM 1403 CA LYS A 91 5.936 -7.867 -4.242 1.00 0.51 C ATOM 1404 C LYS A 91 4.772 -7.012 -3.734 1.00 0.43 C ATOM 1405 O LYS A 91 3.624 -7.276 -4.080 1.00 0.55 O ATOM 1406 CB LYS A 91 6.364 -8.988 -3.280 1.00 0.61 C ATOM 1407 CG LYS A 91 6.909 -8.514 -1.922 1.00 1.25 C ATOM 1408 CD LYS A 91 7.475 -9.711 -1.140 1.00 1.62 C ATOM 1409 CE LYS A 91 7.618 -9.383 0.354 1.00 2.55 C ATOM 1410 NZ LYS A 91 7.489 -10.584 1.217 1.00 3.42 N ATOM 0 H LYS A 91 7.700 -6.841 -3.814 1.00 0.53 H new ATOM 0 HA LYS A 91 5.539 -8.347 -5.136 1.00 0.51 H new ATOM 0 HB2 LYS A 91 5.508 -9.639 -3.103 1.00 0.61 H new ATOM 0 HB3 LYS A 91 7.128 -9.592 -3.769 1.00 0.61 H new ATOM 0 HG2 LYS A 91 7.687 -7.766 -2.073 1.00 1.25 H new ATOM 0 HG3 LYS A 91 6.115 -8.036 -1.348 1.00 1.25 H new ATOM 0 HD2 LYS A 91 6.819 -10.573 -1.264 1.00 1.62 H new ATOM 0 HD3 LYS A 91 8.447 -9.989 -1.548 1.00 1.62 H new ATOM 0 HE2 LYS A 91 8.588 -8.917 0.529 1.00 2.55 H new ATOM 0 HE3 LYS A 91 6.859 -8.654 0.636 1.00 2.55 H new ATOM 0 HZ1 LYS A 91 7.389 -10.289 2.209 1.00 3.42 H new ATOM 0 HZ2 LYS A 91 6.650 -11.128 0.931 1.00 3.42 H new ATOM 0 HZ3 LYS A 91 8.337 -11.177 1.116 1.00 3.42 H new ATOM 1424 N THR A 92 5.021 -5.976 -2.933 1.00 0.33 N ATOM 1425 CA THR A 92 3.941 -5.139 -2.416 1.00 0.30 C ATOM 1426 C THR A 92 3.207 -4.447 -3.555 1.00 0.31 C ATOM 1427 O THR A 92 1.978 -4.426 -3.588 1.00 0.36 O ATOM 1428 CB THR A 92 4.514 -4.106 -1.450 1.00 0.24 C ATOM 1429 OG1 THR A 92 5.494 -4.740 -0.668 1.00 0.26 O ATOM 1430 CG2 THR A 92 3.456 -3.548 -0.500 1.00 0.26 C ATOM 0 H THR A 92 5.955 -5.698 -2.630 1.00 0.33 H new ATOM 0 HA THR A 92 3.227 -5.770 -1.886 1.00 0.30 H new ATOM 0 HB THR A 92 4.915 -3.281 -2.040 1.00 0.24 H new ATOM 0 HG1 THR A 92 5.074 -5.140 0.122 1.00 0.26 H new ATOM 0 HG21 THR A 92 3.914 -2.817 0.167 1.00 0.26 H new ATOM 0 HG22 THR A 92 2.666 -3.067 -1.077 1.00 0.26 H new ATOM 0 HG23 THR A 92 3.031 -4.361 0.089 1.00 0.26 H new ATOM 1438 N PHE A 93 3.952 -3.886 -4.507 1.00 0.31 N ATOM 1439 CA PHE A 93 3.313 -3.206 -5.624 1.00 0.36 C ATOM 1440 C PHE A 93 2.452 -4.159 -6.414 1.00 0.40 C ATOM 1441 O PHE A 93 1.323 -3.840 -6.781 1.00 0.44 O ATOM 1442 CB PHE A 93 4.367 -2.622 -6.550 1.00 0.41 C ATOM 1443 CG PHE A 93 3.878 -1.484 -7.428 1.00 0.59 C ATOM 1444 CD1 PHE A 93 3.160 -1.743 -8.611 1.00 1.60 C ATOM 1445 CD2 PHE A 93 4.171 -0.155 -7.073 1.00 1.71 C ATOM 1446 CE1 PHE A 93 2.757 -0.680 -9.439 1.00 1.68 C ATOM 1447 CE2 PHE A 93 3.764 0.907 -7.894 1.00 1.85 C ATOM 1448 CZ PHE A 93 3.064 0.646 -9.085 1.00 1.04 C ATOM 0 H PHE A 93 4.972 -3.889 -4.526 1.00 0.31 H new ATOM 0 HA PHE A 93 2.688 -2.411 -5.217 1.00 0.36 H new ATOM 0 HB2 PHE A 93 5.203 -2.265 -5.948 1.00 0.41 H new ATOM 0 HB3 PHE A 93 4.751 -3.417 -7.189 1.00 0.41 H new ATOM 0 HD1 PHE A 93 2.918 -2.760 -8.883 1.00 1.60 H new ATOM 0 HD2 PHE A 93 4.713 0.049 -6.162 1.00 1.71 H new ATOM 0 HE1 PHE A 93 2.211 -0.882 -10.348 1.00 1.68 H new ATOM 0 HE2 PHE A 93 3.988 1.925 -7.611 1.00 1.85 H new ATOM 0 HZ PHE A 93 2.763 1.461 -9.726 1.00 1.04 H new ATOM 1458 N GLN A 94 3.014 -5.333 -6.682 1.00 0.41 N ATOM 1459 CA GLN A 94 2.290 -6.366 -7.377 1.00 0.47 C ATOM 1460 C GLN A 94 0.966 -6.651 -6.664 1.00 0.49 C ATOM 1461 O GLN A 94 -0.041 -6.891 -7.324 1.00 0.59 O ATOM 1462 CB GLN A 94 3.166 -7.618 -7.509 1.00 0.55 C ATOM 1463 CG GLN A 94 2.348 -8.806 -8.013 1.00 1.24 C ATOM 1464 CD GLN A 94 3.239 -10.007 -8.306 1.00 1.26 C ATOM 1465 OE1 GLN A 94 3.702 -10.685 -7.398 1.00 1.89 O ATOM 1466 NE2 GLN A 94 3.500 -10.294 -9.575 1.00 1.36 N ATOM 0 H GLN A 94 3.969 -5.583 -6.424 1.00 0.41 H new ATOM 0 HA GLN A 94 2.046 -6.032 -8.386 1.00 0.47 H new ATOM 0 HB2 GLN A 94 3.989 -7.420 -8.196 1.00 0.55 H new ATOM 0 HB3 GLN A 94 3.609 -7.860 -6.543 1.00 0.55 H new ATOM 0 HG2 GLN A 94 1.601 -9.078 -7.268 1.00 1.24 H new ATOM 0 HG3 GLN A 94 1.808 -8.522 -8.916 1.00 1.24 H new ATOM 0 HE21 GLN A 94 3.106 -9.719 -10.319 1.00 1.36 H new ATOM 0 HE22 GLN A 94 4.095 -11.090 -9.806 1.00 1.36 H new ATOM 1475 N PHE A 95 0.958 -6.615 -5.329 1.00 0.46 N ATOM 1476 CA PHE A 95 -0.232 -6.917 -4.551 1.00 0.56 C ATOM 1477 C PHE A 95 -1.333 -5.923 -4.914 1.00 0.63 C ATOM 1478 O PHE A 95 -2.414 -6.325 -5.334 1.00 0.75 O ATOM 1479 CB PHE A 95 0.098 -6.902 -3.053 1.00 0.57 C ATOM 1480 CG PHE A 95 -0.931 -7.578 -2.169 1.00 0.78 C ATOM 1481 CD1 PHE A 95 -2.215 -7.022 -2.026 1.00 0.91 C ATOM 1482 CD2 PHE A 95 -0.593 -8.739 -1.451 1.00 0.98 C ATOM 1483 CE1 PHE A 95 -3.153 -7.619 -1.164 1.00 1.13 C ATOM 1484 CE2 PHE A 95 -1.521 -9.326 -0.573 1.00 1.21 C ATOM 1485 CZ PHE A 95 -2.801 -8.762 -0.428 1.00 1.25 C ATOM 0 H PHE A 95 1.774 -6.376 -4.766 1.00 0.46 H new ATOM 0 HA PHE A 95 -0.593 -7.918 -4.786 1.00 0.56 H new ATOM 0 HB2 PHE A 95 1.062 -7.389 -2.903 1.00 0.57 H new ATOM 0 HB3 PHE A 95 0.210 -5.867 -2.730 1.00 0.57 H new ATOM 0 HD1 PHE A 95 -2.482 -6.134 -2.580 1.00 0.91 H new ATOM 0 HD2 PHE A 95 0.384 -9.182 -1.575 1.00 0.98 H new ATOM 0 HE1 PHE A 95 -4.143 -7.199 -1.068 1.00 1.13 H new ATOM 0 HE2 PHE A 95 -1.251 -10.208 -0.011 1.00 1.21 H new ATOM 0 HZ PHE A 95 -3.514 -9.208 0.250 1.00 1.25 H new ATOM 1495 N ILE A 96 -1.072 -4.623 -4.764 1.00 0.61 N ATOM 1496 CA ILE A 96 -2.039 -3.591 -5.121 1.00 0.75 C ATOM 1497 C ILE A 96 -2.510 -3.785 -6.561 1.00 0.72 C ATOM 1498 O ILE A 96 -3.703 -3.683 -6.828 1.00 0.84 O ATOM 1499 CB ILE A 96 -1.442 -2.189 -4.901 1.00 0.84 C ATOM 1500 CG1 ILE A 96 -0.995 -1.933 -3.457 1.00 1.15 C ATOM 1501 CG2 ILE A 96 -2.427 -1.102 -5.353 1.00 0.95 C ATOM 1502 CD1 ILE A 96 -2.100 -2.258 -2.464 1.00 1.52 C ATOM 0 H ILE A 96 -0.192 -4.261 -4.395 1.00 0.61 H new ATOM 0 HA ILE A 96 -2.909 -3.680 -4.470 1.00 0.75 H new ATOM 0 HB ILE A 96 -0.543 -2.146 -5.516 1.00 0.84 H new ATOM 0 HG12 ILE A 96 -0.116 -2.538 -3.235 1.00 1.15 H new ATOM 0 HG13 ILE A 96 -0.700 -0.889 -3.346 1.00 1.15 H new ATOM 0 HG21 ILE A 96 -1.985 -0.119 -5.189 1.00 0.95 H new ATOM 0 HG22 ILE A 96 -2.647 -1.228 -6.413 1.00 0.95 H new ATOM 0 HG23 ILE A 96 -3.350 -1.185 -4.779 1.00 0.95 H new ATOM 0 HD11 ILE A 96 -1.747 -2.065 -1.451 1.00 1.52 H new ATOM 0 HD12 ILE A 96 -2.970 -1.634 -2.671 1.00 1.52 H new ATOM 0 HD13 ILE A 96 -2.376 -3.308 -2.558 1.00 1.52 H new ATOM 1514 N ASN A 97 -1.588 -4.062 -7.483 1.00 0.61 N ATOM 1515 CA ASN A 97 -1.906 -4.228 -8.894 1.00 0.62 C ATOM 1516 C ASN A 97 -2.850 -5.409 -9.134 1.00 0.69 C ATOM 1517 O ASN A 97 -3.626 -5.388 -10.082 1.00 0.76 O ATOM 1518 CB ASN A 97 -0.611 -4.396 -9.690 1.00 0.59 C ATOM 1519 CG ASN A 97 -0.869 -4.203 -11.176 1.00 0.76 C ATOM 1520 OD1 ASN A 97 -1.037 -3.076 -11.630 1.00 1.32 O ATOM 1521 ND2 ASN A 97 -0.868 -5.271 -11.960 1.00 1.48 N ATOM 0 H ASN A 97 -0.598 -4.177 -7.268 1.00 0.61 H new ATOM 0 HA ASN A 97 -2.429 -3.334 -9.234 1.00 0.62 H new ATOM 0 HB2 ASN A 97 0.130 -3.674 -9.347 1.00 0.59 H new ATOM 0 HB3 ASN A 97 -0.195 -5.388 -9.513 1.00 0.59 H new ATOM 0 HD21 ASN A 97 -1.009 -5.166 -12.965 1.00 1.48 H new ATOM 0 HD22 ASN A 97 -0.726 -6.198 -11.559 1.00 1.48 H new ATOM 1528 N ASP A 98 -2.774 -6.449 -8.302 1.00 0.72 N ATOM 1529 CA ASP A 98 -3.688 -7.585 -8.360 1.00 0.86 C ATOM 1530 C ASP A 98 -5.082 -7.165 -7.908 1.00 0.97 C ATOM 1531 O ASP A 98 -6.090 -7.568 -8.488 1.00 1.09 O ATOM 1532 CB ASP A 98 -3.185 -8.698 -7.437 1.00 0.85 C ATOM 1533 CG ASP A 98 -3.889 -10.023 -7.714 1.00 1.47 C ATOM 1534 OD1 ASP A 98 -3.917 -10.423 -8.900 1.00 2.16 O ATOM 1535 OD2 ASP A 98 -4.365 -10.626 -6.724 1.00 2.64 O ATOM 0 H ASP A 98 -2.072 -6.525 -7.566 1.00 0.72 H new ATOM 0 HA ASP A 98 -3.732 -7.943 -9.389 1.00 0.86 H new ATOM 0 HB2 ASP A 98 -2.110 -8.822 -7.569 1.00 0.85 H new ATOM 0 HB3 ASP A 98 -3.347 -8.410 -6.398 1.00 0.85 H new