USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=15 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 Single : A 16 HIS : no HD1:sc= -0.318 X(o=-0.32,f=-0.16) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -1.5 F(o=-2.1!,f=-1.5) USER MOD Single : A 49 LYS NZ :NH3+ -158:sc= -0.057 (180deg=-0.456) USER MOD Single : A 53 SER OG : rot -46:sc= 0.432 USER MOD Single : A 54 ASN : amide:sc= 0.732 K(o=0.73,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.363 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 140:sc= 0.672 USER MOD Single : A 62 ASN : amide:sc= -0.252 K(o=-0.25,f=-2.3!) USER MOD Single : A 74 MET CE :methyl 162:sc= -0.0207 (180deg=-0.478) USER MOD Single : A 75 HIS : no HE2:sc= -2.52 K(o=-2.5,f=-5.6!) USER MOD Single : A 76 SER OG : rot -179:sc= -0.675 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0949 USER MOD Single : A 79 HIS : no HE2:sc= -0.73 K(o=-0.73,f=-2.4!) USER MOD Single : A 84 LYS NZ :NH3+ -126:sc= 1.3 (180deg=0.51) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= -0.209 K(o=-0.21,f=-1.6) USER MOD Single : A 91 LYS NZ :NH3+ -165:sc= 0.73 (180deg=0.563) USER MOD Single : A 92 THR OG1 : rot -93:sc= -0.441 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 97 ASN : amide:sc= -0.028 K(o=-0.028,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.570 11.565 1.623 1.00 0.58 N ATOM 184 CA PHE A 14 -7.711 10.958 0.956 1.00 0.58 C ATOM 185 C PHE A 14 -7.303 9.659 0.282 1.00 0.45 C ATOM 186 O PHE A 14 -7.855 8.610 0.586 1.00 0.52 O ATOM 187 CB PHE A 14 -8.336 11.928 -0.063 1.00 0.70 C ATOM 188 CG PHE A 14 -9.691 12.469 0.340 1.00 1.04 C ATOM 189 CD1 PHE A 14 -9.821 13.249 1.503 1.00 2.82 C ATOM 190 CD2 PHE A 14 -10.821 12.208 -0.457 1.00 1.66 C ATOM 191 CE1 PHE A 14 -11.075 13.764 1.869 1.00 3.71 C ATOM 192 CE2 PHE A 14 -12.078 12.720 -0.087 1.00 2.04 C ATOM 193 CZ PHE A 14 -12.205 13.498 1.077 1.00 2.88 C ATOM 0 HA PHE A 14 -8.465 10.734 1.710 1.00 0.58 H new ATOM 0 HB2 PHE A 14 -7.655 12.765 -0.215 1.00 0.70 H new ATOM 0 HB3 PHE A 14 -8.432 11.417 -1.021 1.00 0.70 H new ATOM 0 HD1 PHE A 14 -8.955 13.452 2.116 1.00 2.82 H new ATOM 0 HD2 PHE A 14 -10.723 11.614 -1.354 1.00 1.66 H new ATOM 0 HE1 PHE A 14 -11.171 14.366 2.761 1.00 3.71 H new ATOM 0 HE2 PHE A 14 -12.945 12.515 -0.697 1.00 2.04 H new ATOM 0 HZ PHE A 14 -13.170 13.891 1.362 1.00 2.88 H new ATOM 203 N ILE A 15 -6.347 9.704 -0.643 1.00 0.36 N ATOM 204 CA ILE A 15 -5.964 8.503 -1.380 1.00 0.34 C ATOM 205 C ILE A 15 -5.409 7.414 -0.453 1.00 0.31 C ATOM 206 O ILE A 15 -5.614 6.229 -0.717 1.00 0.33 O ATOM 207 CB ILE A 15 -4.980 8.828 -2.506 1.00 0.32 C ATOM 208 CG1 ILE A 15 -3.657 9.292 -1.889 1.00 0.27 C ATOM 209 CG2 ILE A 15 -5.605 9.820 -3.491 1.00 0.38 C ATOM 210 CD1 ILE A 15 -2.938 10.414 -2.615 1.00 0.38 C ATOM 0 H ILE A 15 -5.830 10.546 -0.897 1.00 0.36 H new ATOM 0 HA ILE A 15 -6.871 8.106 -1.836 1.00 0.34 H new ATOM 0 HB ILE A 15 -4.755 7.942 -3.100 1.00 0.32 H new ATOM 0 HG12 ILE A 15 -3.850 9.614 -0.866 1.00 0.27 H new ATOM 0 HG13 ILE A 15 -2.986 8.435 -1.832 1.00 0.27 H new ATOM 0 HG21 ILE A 15 -4.893 10.041 -4.286 1.00 0.38 H new ATOM 0 HG22 ILE A 15 -6.507 9.385 -3.922 1.00 0.38 H new ATOM 0 HG23 ILE A 15 -5.861 10.741 -2.967 1.00 0.38 H new ATOM 0 HD11 ILE A 15 -2.016 10.657 -2.087 1.00 0.38 H new ATOM 0 HD12 ILE A 15 -2.702 10.097 -3.631 1.00 0.38 H new ATOM 0 HD13 ILE A 15 -3.579 11.295 -2.649 1.00 0.38 H new ATOM 222 N HIS A 16 -4.693 7.790 0.615 1.00 0.28 N ATOM 223 CA HIS A 16 -4.164 6.826 1.570 1.00 0.28 C ATOM 224 C HIS A 16 -5.359 6.072 2.162 1.00 0.33 C ATOM 225 O HIS A 16 -5.445 4.847 2.091 1.00 0.33 O ATOM 226 CB HIS A 16 -3.313 7.564 2.627 1.00 0.33 C ATOM 227 CG HIS A 16 -2.760 6.748 3.780 1.00 0.35 C ATOM 228 ND1 HIS A 16 -1.417 6.551 4.065 1.00 0.45 N ATOM 229 CD2 HIS A 16 -3.479 6.295 4.855 1.00 0.50 C ATOM 230 CE1 HIS A 16 -1.330 5.988 5.288 1.00 0.49 C ATOM 231 NE2 HIS A 16 -2.569 5.816 5.785 1.00 0.55 N ATOM 0 H HIS A 16 -4.470 8.761 0.834 1.00 0.28 H new ATOM 0 HA HIS A 16 -3.499 6.099 1.104 1.00 0.28 H new ATOM 0 HB2 HIS A 16 -2.473 8.032 2.114 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.920 8.367 3.045 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -4.554 6.309 4.959 1.00 0.50 H new ATOM 0 HE1 HIS A 16 -0.412 5.718 5.789 1.00 0.49 H new ATOM 0 HE2 HIS A 16 -2.799 5.404 6.690 1.00 0.55 H new ATOM 240 N GLU A 17 -6.311 6.812 2.724 1.00 0.39 N ATOM 241 CA GLU A 17 -7.526 6.271 3.309 1.00 0.44 C ATOM 242 C GLU A 17 -8.316 5.438 2.306 1.00 0.46 C ATOM 243 O GLU A 17 -8.834 4.398 2.690 1.00 0.49 O ATOM 244 CB GLU A 17 -8.379 7.398 3.898 1.00 0.49 C ATOM 245 CG GLU A 17 -7.829 7.782 5.273 1.00 0.62 C ATOM 246 CD GLU A 17 -8.628 8.933 5.882 1.00 1.08 C ATOM 247 OE1 GLU A 17 -9.645 8.629 6.541 1.00 1.94 O ATOM 248 OE2 GLU A 17 -8.205 10.091 5.678 1.00 1.91 O ATOM 0 H GLU A 17 -6.254 7.829 2.785 1.00 0.39 H new ATOM 0 HA GLU A 17 -7.240 5.599 4.118 1.00 0.44 H new ATOM 0 HB2 GLU A 17 -8.368 8.263 3.235 1.00 0.49 H new ATOM 0 HB3 GLU A 17 -9.417 7.077 3.985 1.00 0.49 H new ATOM 0 HG2 GLU A 17 -7.865 6.918 5.937 1.00 0.62 H new ATOM 0 HG3 GLU A 17 -6.782 8.070 5.182 1.00 0.62 H new ATOM 255 N PHE A 18 -8.384 5.835 1.033 1.00 0.46 N ATOM 256 CA PHE A 18 -9.048 5.058 -0.007 1.00 0.52 C ATOM 257 C PHE A 18 -8.469 3.656 -0.045 1.00 0.47 C ATOM 258 O PHE A 18 -9.229 2.693 -0.021 1.00 0.50 O ATOM 259 CB PHE A 18 -8.919 5.727 -1.383 1.00 0.59 C ATOM 260 CG PHE A 18 -10.168 6.440 -1.857 1.00 0.90 C ATOM 261 CD1 PHE A 18 -10.453 7.747 -1.422 1.00 2.42 C ATOM 262 CD2 PHE A 18 -11.049 5.796 -2.746 1.00 1.52 C ATOM 263 CE1 PHE A 18 -11.600 8.412 -1.884 1.00 3.08 C ATOM 264 CE2 PHE A 18 -12.196 6.462 -3.212 1.00 1.86 C ATOM 265 CZ PHE A 18 -12.470 7.773 -2.784 1.00 2.36 C ATOM 0 H PHE A 18 -7.977 6.708 0.697 1.00 0.46 H new ATOM 0 HA PHE A 18 -10.110 5.007 0.233 1.00 0.52 H new ATOM 0 HB2 PHE A 18 -8.098 6.444 -1.348 1.00 0.59 H new ATOM 0 HB3 PHE A 18 -8.649 4.968 -2.117 1.00 0.59 H new ATOM 0 HD1 PHE A 18 -9.787 8.241 -0.730 1.00 2.42 H new ATOM 0 HD2 PHE A 18 -10.843 4.787 -3.071 1.00 1.52 H new ATOM 0 HE1 PHE A 18 -11.814 9.416 -1.547 1.00 3.08 H new ATOM 0 HE2 PHE A 18 -12.867 5.967 -3.899 1.00 1.86 H new ATOM 0 HZ PHE A 18 -13.347 8.288 -3.146 1.00 2.36 H new ATOM 275 N GLY A 19 -7.142 3.525 -0.075 1.00 0.42 N ATOM 276 CA GLY A 19 -6.511 2.216 -0.001 1.00 0.41 C ATOM 277 C GLY A 19 -7.069 1.411 1.168 1.00 0.38 C ATOM 278 O GLY A 19 -7.433 0.247 1.024 1.00 0.40 O ATOM 0 H GLY A 19 -6.491 4.307 -0.150 1.00 0.42 H new ATOM 0 HA2 GLY A 19 -6.676 1.675 -0.933 1.00 0.41 H new ATOM 0 HA3 GLY A 19 -5.433 2.333 0.114 1.00 0.41 H new ATOM 282 N HIS A 20 -7.183 2.045 2.334 1.00 0.36 N ATOM 283 CA HIS A 20 -7.710 1.396 3.520 1.00 0.37 C ATOM 284 C HIS A 20 -9.160 0.950 3.326 1.00 0.38 C ATOM 285 O HIS A 20 -9.513 -0.163 3.696 1.00 0.41 O ATOM 286 CB HIS A 20 -7.553 2.340 4.721 1.00 0.46 C ATOM 287 CG HIS A 20 -7.375 1.611 6.023 1.00 0.56 C ATOM 288 ND1 HIS A 20 -8.168 0.604 6.494 1.00 0.54 N flip ATOM 289 CD2 HIS A 20 -6.354 1.822 6.928 1.00 1.65 C flip ATOM 290 CE1 HIS A 20 -7.633 0.211 7.705 1.00 0.86 C flip ATOM 291 NE2 HIS A 20 -6.537 0.963 7.946 1.00 1.79 N flip ATOM 0 H HIS A 20 -6.912 3.018 2.477 1.00 0.36 H new ATOM 0 HA HIS A 20 -7.140 0.487 3.711 1.00 0.37 H new ATOM 0 HB2 HIS A 20 -6.694 2.990 4.555 1.00 0.46 H new ATOM 0 HB3 HIS A 20 -8.431 2.983 4.788 1.00 0.46 H new ATOM 0 HD2 HIS A 20 -5.556 2.544 6.835 1.00 1.65 H new ATOM 0 HE1 HIS A 20 -8.023 -0.564 8.348 1.00 0.86 H new ATOM 0 HE2 HIS A 20 -5.942 0.891 8.771 1.00 1.79 H new ATOM 300 N ALA A 21 -10.022 1.797 2.771 1.00 0.43 N ATOM 301 CA ALA A 21 -11.414 1.444 2.546 1.00 0.51 C ATOM 302 C ALA A 21 -11.513 0.301 1.533 1.00 0.50 C ATOM 303 O ALA A 21 -12.450 -0.490 1.571 1.00 0.55 O ATOM 304 CB ALA A 21 -12.189 2.679 2.083 1.00 0.61 C ATOM 0 H ALA A 21 -9.775 2.739 2.468 1.00 0.43 H new ATOM 0 HA ALA A 21 -11.859 1.095 3.478 1.00 0.51 H new ATOM 0 HB1 ALA A 21 -13.232 2.412 1.915 1.00 0.61 H new ATOM 0 HB2 ALA A 21 -12.131 3.453 2.848 1.00 0.61 H new ATOM 0 HB3 ALA A 21 -11.756 3.053 1.155 1.00 0.61 H new ATOM 310 N VAL A 22 -10.549 0.177 0.622 1.00 0.49 N ATOM 311 CA VAL A 22 -10.566 -0.946 -0.306 1.00 0.54 C ATOM 312 C VAL A 22 -10.216 -2.232 0.437 1.00 0.49 C ATOM 313 O VAL A 22 -10.823 -3.275 0.191 1.00 0.55 O ATOM 314 CB VAL A 22 -9.640 -0.667 -1.504 1.00 0.62 C ATOM 315 CG1 VAL A 22 -9.611 -1.844 -2.485 1.00 0.70 C ATOM 316 CG2 VAL A 22 -10.094 0.566 -2.299 1.00 0.72 C ATOM 0 H VAL A 22 -9.767 0.822 0.509 1.00 0.49 H new ATOM 0 HA VAL A 22 -11.567 -1.076 -0.717 1.00 0.54 H new ATOM 0 HB VAL A 22 -8.651 -0.502 -1.076 1.00 0.62 H new ATOM 0 HG11 VAL A 22 -8.947 -1.608 -3.316 1.00 0.70 H new ATOM 0 HG12 VAL A 22 -9.249 -2.736 -1.973 1.00 0.70 H new ATOM 0 HG13 VAL A 22 -10.616 -2.026 -2.864 1.00 0.70 H new ATOM 0 HG21 VAL A 22 -9.415 0.730 -3.136 1.00 0.72 H new ATOM 0 HG22 VAL A 22 -11.103 0.404 -2.677 1.00 0.72 H new ATOM 0 HG23 VAL A 22 -10.086 1.441 -1.649 1.00 0.72 H new ATOM 326 N ASP A 23 -9.288 -2.146 1.391 1.00 0.43 N ATOM 327 CA ASP A 23 -8.961 -3.253 2.282 1.00 0.46 C ATOM 328 C ASP A 23 -10.198 -3.739 3.033 1.00 0.41 C ATOM 329 O ASP A 23 -10.318 -4.917 3.368 1.00 0.45 O ATOM 330 CB ASP A 23 -7.873 -2.814 3.271 1.00 0.53 C ATOM 331 CG ASP A 23 -7.064 -4.000 3.782 1.00 0.85 C ATOM 332 OD1 ASP A 23 -6.486 -4.692 2.919 1.00 1.42 O ATOM 333 OD2 ASP A 23 -7.014 -4.181 5.019 1.00 2.23 O ATOM 0 H ASP A 23 -8.742 -1.302 1.566 1.00 0.43 H new ATOM 0 HA ASP A 23 -8.589 -4.083 1.682 1.00 0.46 H new ATOM 0 HB2 ASP A 23 -7.207 -2.101 2.786 1.00 0.53 H new ATOM 0 HB3 ASP A 23 -8.334 -2.298 4.113 1.00 0.53 H new ATOM 692 N ASP A 46 3.617 -12.051 5.032 1.00 0.82 N ATOM 693 CA ASP A 46 5.045 -12.001 4.720 1.00 0.57 C ATOM 694 C ASP A 46 5.431 -10.659 4.111 1.00 0.49 C ATOM 695 O ASP A 46 6.446 -10.065 4.474 1.00 0.47 O ATOM 696 CB ASP A 46 5.405 -13.126 3.744 1.00 0.68 C ATOM 697 CG ASP A 46 5.511 -14.469 4.457 1.00 2.23 C ATOM 698 OD1 ASP A 46 6.575 -14.716 5.062 1.00 3.23 O ATOM 699 OD2 ASP A 46 4.528 -15.236 4.365 1.00 3.61 O ATOM 0 HA ASP A 46 5.597 -12.128 5.651 1.00 0.57 H new ATOM 0 HB2 ASP A 46 4.649 -13.187 2.962 1.00 0.68 H new ATOM 0 HB3 ASP A 46 6.352 -12.896 3.255 1.00 0.68 H new ATOM 704 N ILE A 47 4.616 -10.181 3.170 1.00 0.47 N ATOM 705 CA ILE A 47 4.859 -8.956 2.419 1.00 0.39 C ATOM 706 C ILE A 47 5.112 -7.803 3.394 1.00 0.35 C ATOM 707 O ILE A 47 6.090 -7.073 3.278 1.00 0.35 O ATOM 708 CB ILE A 47 3.656 -8.688 1.495 1.00 0.36 C ATOM 709 CG1 ILE A 47 3.476 -9.796 0.444 1.00 0.40 C ATOM 710 CG2 ILE A 47 3.745 -7.310 0.835 1.00 0.36 C ATOM 711 CD1 ILE A 47 4.248 -9.506 -0.839 1.00 0.40 C ATOM 0 H ILE A 47 3.749 -10.648 2.905 1.00 0.47 H new ATOM 0 HA ILE A 47 5.746 -9.054 1.793 1.00 0.39 H new ATOM 0 HB ILE A 47 2.769 -8.695 2.128 1.00 0.36 H new ATOM 0 HG12 ILE A 47 3.810 -10.746 0.860 1.00 0.40 H new ATOM 0 HG13 ILE A 47 2.417 -9.905 0.212 1.00 0.40 H new ATOM 0 HG21 ILE A 47 2.879 -7.158 0.191 1.00 0.36 H new ATOM 0 HG22 ILE A 47 3.765 -6.538 1.605 1.00 0.36 H new ATOM 0 HG23 ILE A 47 4.655 -7.250 0.238 1.00 0.36 H new ATOM 0 HD11 ILE A 47 4.089 -10.317 -1.550 1.00 0.40 H new ATOM 0 HD12 ILE A 47 3.896 -8.570 -1.272 1.00 0.40 H new ATOM 0 HD13 ILE A 47 5.311 -9.424 -0.613 1.00 0.40 H new ATOM 723 N PHE A 48 4.224 -7.628 4.366 1.00 0.34 N ATOM 724 CA PHE A 48 4.397 -6.605 5.381 1.00 0.30 C ATOM 725 C PHE A 48 5.630 -6.871 6.233 1.00 0.33 C ATOM 726 O PHE A 48 6.296 -5.927 6.639 1.00 0.34 O ATOM 727 CB PHE A 48 3.136 -6.564 6.236 1.00 0.33 C ATOM 728 CG PHE A 48 3.270 -5.712 7.478 1.00 0.31 C ATOM 729 CD1 PHE A 48 3.646 -4.367 7.356 1.00 0.29 C ATOM 730 CD2 PHE A 48 3.080 -6.272 8.753 1.00 0.37 C ATOM 731 CE1 PHE A 48 3.848 -3.586 8.501 1.00 0.32 C ATOM 732 CE2 PHE A 48 3.248 -5.480 9.904 1.00 0.38 C ATOM 733 CZ PHE A 48 3.642 -4.137 9.776 1.00 0.36 C ATOM 0 H PHE A 48 3.376 -8.185 4.469 1.00 0.34 H new ATOM 0 HA PHE A 48 4.552 -5.638 4.903 1.00 0.30 H new ATOM 0 HB2 PHE A 48 2.311 -6.184 5.633 1.00 0.33 H new ATOM 0 HB3 PHE A 48 2.874 -7.580 6.530 1.00 0.33 H new ATOM 0 HD1 PHE A 48 3.780 -3.932 6.377 1.00 0.29 H new ATOM 0 HD2 PHE A 48 2.805 -7.312 8.850 1.00 0.37 H new ATOM 0 HE1 PHE A 48 4.163 -2.558 8.403 1.00 0.32 H new ATOM 0 HE2 PHE A 48 3.075 -5.903 10.883 1.00 0.38 H new ATOM 0 HZ PHE A 48 3.786 -3.530 10.657 1.00 0.36 H new ATOM 743 N LYS A 49 5.952 -8.123 6.547 1.00 0.44 N ATOM 744 CA LYS A 49 7.100 -8.356 7.412 1.00 0.47 C ATOM 745 C LYS A 49 8.385 -7.813 6.798 1.00 0.49 C ATOM 746 O LYS A 49 9.154 -7.168 7.504 1.00 0.53 O ATOM 747 CB LYS A 49 7.232 -9.842 7.771 1.00 0.59 C ATOM 748 CG LYS A 49 6.739 -10.146 9.188 1.00 0.77 C ATOM 749 CD LYS A 49 5.297 -9.683 9.458 1.00 1.05 C ATOM 750 CE LYS A 49 5.174 -8.332 10.178 1.00 0.80 C ATOM 751 NZ LYS A 49 5.862 -8.323 11.488 1.00 1.09 N ATOM 0 H LYS A 49 5.458 -8.958 6.231 1.00 0.44 H new ATOM 0 HA LYS A 49 6.929 -7.807 8.338 1.00 0.47 H new ATOM 0 HB2 LYS A 49 6.664 -10.438 7.056 1.00 0.59 H new ATOM 0 HB3 LYS A 49 8.275 -10.144 7.680 1.00 0.59 H new ATOM 0 HG2 LYS A 49 6.804 -11.220 9.362 1.00 0.77 H new ATOM 0 HG3 LYS A 49 7.405 -9.666 9.905 1.00 0.77 H new ATOM 0 HD2 LYS A 49 4.767 -9.621 8.507 1.00 1.05 H new ATOM 0 HD3 LYS A 49 4.793 -10.443 10.055 1.00 1.05 H new ATOM 0 HE2 LYS A 49 5.592 -7.548 9.546 1.00 0.80 H new ATOM 0 HE3 LYS A 49 4.120 -8.096 10.323 1.00 0.80 H new ATOM 0 HZ1 LYS A 49 5.461 -7.572 12.086 1.00 1.09 H new ATOM 0 HZ2 LYS A 49 5.733 -9.243 11.954 1.00 1.09 H new ATOM 0 HZ3 LYS A 49 6.877 -8.147 11.346 1.00 1.09 H new ATOM 765 N GLU A 50 8.635 -8.101 5.523 1.00 0.51 N ATOM 766 CA GLU A 50 9.878 -7.687 4.890 1.00 0.57 C ATOM 767 C GLU A 50 9.727 -6.264 4.343 1.00 0.52 C ATOM 768 O GLU A 50 10.454 -5.345 4.715 1.00 0.58 O ATOM 769 CB GLU A 50 10.231 -8.691 3.781 1.00 0.67 C ATOM 770 CG GLU A 50 11.732 -8.714 3.482 1.00 1.13 C ATOM 771 CD GLU A 50 12.486 -9.508 4.550 1.00 1.57 C ATOM 772 OE1 GLU A 50 12.785 -8.912 5.608 1.00 2.42 O ATOM 773 OE2 GLU A 50 12.731 -10.710 4.301 1.00 2.89 O ATOM 0 H GLU A 50 7.998 -8.615 4.915 1.00 0.51 H new ATOM 0 HA GLU A 50 10.692 -7.677 5.615 1.00 0.57 H new ATOM 0 HB2 GLU A 50 9.906 -9.688 4.078 1.00 0.67 H new ATOM 0 HB3 GLU A 50 9.685 -8.435 2.873 1.00 0.67 H new ATOM 0 HG2 GLU A 50 11.905 -9.158 2.502 1.00 1.13 H new ATOM 0 HG3 GLU A 50 12.115 -7.694 3.442 1.00 1.13 H new ATOM 780 N GLU A 51 8.770 -6.075 3.435 1.00 0.46 N ATOM 781 CA GLU A 51 8.639 -4.843 2.674 1.00 0.44 C ATOM 782 C GLU A 51 8.089 -3.716 3.560 1.00 0.38 C ATOM 783 O GLU A 51 8.404 -2.541 3.353 1.00 0.43 O ATOM 784 CB GLU A 51 7.743 -5.068 1.451 1.00 0.43 C ATOM 785 CG GLU A 51 7.946 -6.412 0.724 1.00 0.92 C ATOM 786 CD GLU A 51 9.385 -6.727 0.334 1.00 0.93 C ATOM 787 OE1 GLU A 51 10.094 -5.791 -0.081 1.00 1.99 O ATOM 788 OE2 GLU A 51 9.729 -7.934 0.358 1.00 2.19 O ATOM 0 H GLU A 51 8.065 -6.776 3.209 1.00 0.46 H new ATOM 0 HA GLU A 51 9.626 -4.542 2.324 1.00 0.44 H new ATOM 0 HB2 GLU A 51 6.702 -4.998 1.766 1.00 0.43 H new ATOM 0 HB3 GLU A 51 7.916 -4.260 0.741 1.00 0.43 H new ATOM 0 HG2 GLU A 51 7.576 -7.213 1.364 1.00 0.92 H new ATOM 0 HG3 GLU A 51 7.333 -6.416 -0.177 1.00 0.92 H new ATOM 795 N GLY A 52 7.292 -4.066 4.580 1.00 0.33 N ATOM 796 CA GLY A 52 6.792 -3.190 5.627 1.00 0.31 C ATOM 797 C GLY A 52 7.861 -2.671 6.592 1.00 0.30 C ATOM 798 O GLY A 52 7.618 -2.530 7.788 1.00 0.33 O ATOM 0 H GLY A 52 6.965 -5.026 4.695 1.00 0.33 H new ATOM 0 HA2 GLY A 52 6.297 -2.337 5.163 1.00 0.31 H new ATOM 0 HA3 GLY A 52 6.035 -3.726 6.199 1.00 0.31 H new ATOM 802 N SER A 53 9.036 -2.306 6.089 1.00 0.31 N ATOM 803 CA SER A 53 9.918 -1.374 6.765 1.00 0.34 C ATOM 804 C SER A 53 10.680 -0.531 5.735 1.00 0.34 C ATOM 805 O SER A 53 11.746 -0.009 6.063 1.00 0.52 O ATOM 806 CB SER A 53 10.858 -2.161 7.687 1.00 0.46 C ATOM 807 OG SER A 53 11.608 -1.287 8.512 1.00 1.90 O ATOM 0 H SER A 53 9.399 -2.651 5.201 1.00 0.31 H new ATOM 0 HA SER A 53 9.344 -0.680 7.379 1.00 0.34 H new ATOM 0 HB2 SER A 53 10.277 -2.844 8.307 1.00 0.46 H new ATOM 0 HB3 SER A 53 11.534 -2.771 7.088 1.00 0.46 H new ATOM 0 HG SER A 53 11.972 -0.556 7.969 1.00 1.90 H new ATOM 813 N ASN A 54 10.171 -0.388 4.501 1.00 0.36 N ATOM 814 CA ASN A 54 10.971 0.169 3.411 1.00 0.38 C ATOM 815 C ASN A 54 10.224 1.196 2.564 1.00 0.51 C ATOM 816 O ASN A 54 10.858 2.024 1.912 1.00 0.89 O ATOM 817 CB ASN A 54 11.510 -0.977 2.535 1.00 0.47 C ATOM 818 CG ASN A 54 12.912 -0.712 1.992 1.00 0.63 C ATOM 819 OD1 ASN A 54 13.800 -1.542 2.128 1.00 1.94 O ATOM 820 ND2 ASN A 54 13.168 0.435 1.379 1.00 2.22 N ATOM 0 H ASN A 54 9.220 -0.648 4.240 1.00 0.36 H new ATOM 0 HA ASN A 54 11.798 0.714 3.867 1.00 0.38 H new ATOM 0 HB2 ASN A 54 11.522 -1.897 3.119 1.00 0.47 H new ATOM 0 HB3 ASN A 54 10.829 -1.138 1.700 1.00 0.47 H new ATOM 0 HD21 ASN A 54 14.104 0.624 1.022 1.00 2.22 H new ATOM 0 HD22 ASN A 54 12.429 1.128 1.265 1.00 2.22 H new ATOM 827 N LEU A 55 8.894 1.164 2.538 1.00 0.28 N ATOM 828 CA LEU A 55 8.148 2.183 1.810 1.00 0.28 C ATOM 829 C LEU A 55 8.233 3.518 2.549 1.00 0.33 C ATOM 830 O LEU A 55 8.370 4.571 1.933 1.00 0.42 O ATOM 831 CB LEU A 55 6.684 1.764 1.654 1.00 0.24 C ATOM 832 CG LEU A 55 6.490 0.376 1.033 1.00 0.29 C ATOM 833 CD1 LEU A 55 5.015 0.185 0.677 1.00 0.35 C ATOM 834 CD2 LEU A 55 7.353 0.211 -0.217 1.00 0.37 C ATOM 0 H LEU A 55 8.322 0.459 3.002 1.00 0.28 H new ATOM 0 HA LEU A 55 8.586 2.295 0.818 1.00 0.28 H new ATOM 0 HB2 LEU A 55 6.207 1.781 2.634 1.00 0.24 H new ATOM 0 HB3 LEU A 55 6.171 2.501 1.036 1.00 0.24 H new ATOM 0 HG LEU A 55 6.796 -0.379 1.757 1.00 0.29 H new ATOM 0 HD11 LEU A 55 4.872 -0.801 0.235 1.00 0.35 H new ATOM 0 HD12 LEU A 55 4.409 0.269 1.579 1.00 0.35 H new ATOM 0 HD13 LEU A 55 4.711 0.950 -0.037 1.00 0.35 H new ATOM 0 HD21 LEU A 55 7.197 -0.782 -0.638 1.00 0.37 H new ATOM 0 HD22 LEU A 55 7.075 0.965 -0.953 1.00 0.37 H new ATOM 0 HD23 LEU A 55 8.403 0.332 0.048 1.00 0.37 H new ATOM 846 N THR A 56 8.116 3.469 3.877 1.00 0.31 N ATOM 847 CA THR A 56 8.059 4.625 4.763 1.00 0.36 C ATOM 848 C THR A 56 7.902 4.112 6.199 1.00 0.33 C ATOM 849 O THR A 56 7.724 2.914 6.418 1.00 0.34 O ATOM 850 CB THR A 56 6.948 5.614 4.335 1.00 0.40 C ATOM 851 OG1 THR A 56 6.716 6.595 5.330 1.00 0.52 O ATOM 852 CG2 THR A 56 5.618 4.933 4.037 1.00 0.33 C ATOM 0 H THR A 56 8.056 2.585 4.382 1.00 0.31 H new ATOM 0 HA THR A 56 8.982 5.202 4.701 1.00 0.36 H new ATOM 0 HB THR A 56 7.321 6.074 3.420 1.00 0.40 H new ATOM 0 HG1 THR A 56 6.011 7.205 5.029 1.00 0.52 H new ATOM 0 HG21 THR A 56 4.883 5.683 3.743 1.00 0.33 H new ATOM 0 HG22 THR A 56 5.750 4.216 3.226 1.00 0.33 H new ATOM 0 HG23 THR A 56 5.268 4.412 4.928 1.00 0.33 H new ATOM 860 N SER A 57 7.928 5.010 7.188 1.00 0.36 N ATOM 861 CA SER A 57 7.560 4.695 8.561 1.00 0.37 C ATOM 862 C SER A 57 6.101 4.229 8.613 1.00 0.36 C ATOM 863 O SER A 57 5.780 3.304 9.356 1.00 0.36 O ATOM 864 CB SER A 57 7.803 5.923 9.445 1.00 0.45 C ATOM 865 OG SER A 57 7.497 5.664 10.798 1.00 2.17 O ATOM 0 H SER A 57 8.208 5.981 7.052 1.00 0.36 H new ATOM 0 HA SER A 57 8.177 3.881 8.940 1.00 0.37 H new ATOM 0 HB2 SER A 57 8.845 6.231 9.361 1.00 0.45 H new ATOM 0 HB3 SER A 57 7.195 6.754 9.088 1.00 0.45 H new ATOM 0 HG SER A 57 7.665 6.469 11.331 1.00 2.17 H new ATOM 871 N TYR A 58 5.228 4.812 7.782 1.00 0.39 N ATOM 872 CA TYR A 58 3.838 4.365 7.666 1.00 0.42 C ATOM 873 C TYR A 58 3.724 2.952 7.086 1.00 0.40 C ATOM 874 O TYR A 58 2.652 2.354 7.125 1.00 0.57 O ATOM 875 CB TYR A 58 3.021 5.351 6.808 1.00 0.51 C ATOM 876 CG TYR A 58 2.052 6.216 7.587 1.00 0.57 C ATOM 877 CD1 TYR A 58 1.242 5.639 8.580 1.00 0.58 C ATOM 878 CD2 TYR A 58 1.933 7.591 7.302 1.00 0.71 C ATOM 879 CE1 TYR A 58 0.369 6.432 9.338 1.00 0.70 C ATOM 880 CE2 TYR A 58 1.026 8.385 8.027 1.00 0.85 C ATOM 881 CZ TYR A 58 0.248 7.811 9.058 1.00 0.84 C ATOM 882 OH TYR A 58 -0.622 8.582 9.764 1.00 1.01 O ATOM 0 H TYR A 58 5.464 5.599 7.177 1.00 0.39 H new ATOM 0 HA TYR A 58 3.431 4.339 8.677 1.00 0.42 H new ATOM 0 HB2 TYR A 58 3.711 5.999 6.267 1.00 0.51 H new ATOM 0 HB3 TYR A 58 2.463 4.786 6.062 1.00 0.51 H new ATOM 0 HD1 TYR A 58 1.292 4.575 8.761 1.00 0.58 H new ATOM 0 HD2 TYR A 58 2.539 8.036 6.526 1.00 0.71 H new ATOM 0 HE1 TYR A 58 -0.210 5.989 10.135 1.00 0.70 H new ATOM 0 HE2 TYR A 58 0.924 9.435 7.795 1.00 0.85 H new ATOM 0 HH TYR A 58 -0.576 9.506 9.441 1.00 1.01 H new ATOM 892 N GLY A 59 4.817 2.412 6.550 1.00 0.36 N ATOM 893 CA GLY A 59 4.862 1.060 6.040 1.00 0.36 C ATOM 894 C GLY A 59 5.241 0.075 7.133 1.00 0.34 C ATOM 895 O GLY A 59 5.193 -1.122 6.897 1.00 0.39 O ATOM 0 H GLY A 59 5.701 2.913 6.461 1.00 0.36 H new ATOM 0 HA2 GLY A 59 3.890 0.792 5.626 1.00 0.36 H new ATOM 0 HA3 GLY A 59 5.584 0.999 5.225 1.00 0.36 H new ATOM 899 N ARG A 60 5.616 0.547 8.325 1.00 0.31 N ATOM 900 CA ARG A 60 6.026 -0.308 9.432 1.00 0.32 C ATOM 901 C ARG A 60 5.043 -0.246 10.598 1.00 0.33 C ATOM 902 O ARG A 60 5.119 -1.061 11.515 1.00 0.37 O ATOM 903 CB ARG A 60 7.423 0.119 9.889 1.00 0.36 C ATOM 904 CG ARG A 60 8.096 -0.932 10.784 1.00 0.42 C ATOM 905 CD ARG A 60 9.492 -0.481 11.208 1.00 1.35 C ATOM 906 NE ARG A 60 10.018 -1.351 12.272 1.00 1.34 N ATOM 907 CZ ARG A 60 11.140 -1.126 12.964 1.00 2.26 C ATOM 908 NH1 ARG A 60 11.927 -0.100 12.641 1.00 3.48 N ATOM 909 NH2 ARG A 60 11.468 -1.921 13.985 1.00 2.23 N ATOM 0 H ARG A 60 5.642 1.542 8.546 1.00 0.31 H new ATOM 0 HA ARG A 60 6.040 -1.342 9.086 1.00 0.32 H new ATOM 0 HB2 ARG A 60 8.048 0.301 9.015 1.00 0.36 H new ATOM 0 HB3 ARG A 60 7.352 1.062 10.432 1.00 0.36 H new ATOM 0 HG2 ARG A 60 7.483 -1.107 11.668 1.00 0.42 H new ATOM 0 HG3 ARG A 60 8.163 -1.880 10.250 1.00 0.42 H new ATOM 0 HD2 ARG A 60 10.163 -0.502 10.349 1.00 1.35 H new ATOM 0 HD3 ARG A 60 9.456 0.550 11.559 1.00 1.35 H new ATOM 0 HE ARG A 60 9.485 -2.191 12.499 1.00 1.34 H new ATOM 0 HH11 ARG A 60 11.673 0.513 11.866 1.00 3.48 H new ATOM 0 HH12 ARG A 60 12.783 0.072 13.169 1.00 3.48 H new ATOM 0 HH21 ARG A 60 10.862 -2.702 14.238 1.00 2.23 H new ATOM 0 HH22 ARG A 60 12.324 -1.748 14.512 1.00 2.23 H new ATOM 923 N THR A 61 4.151 0.743 10.593 1.00 0.36 N ATOM 924 CA THR A 61 3.008 0.797 11.495 1.00 0.39 C ATOM 925 C THR A 61 2.063 -0.380 11.195 1.00 0.44 C ATOM 926 O THR A 61 2.485 -1.399 10.652 1.00 0.75 O ATOM 927 CB THR A 61 2.336 2.171 11.340 1.00 0.44 C ATOM 928 OG1 THR A 61 2.150 2.460 9.985 1.00 0.76 O ATOM 929 CG2 THR A 61 3.151 3.301 11.942 1.00 0.78 C ATOM 0 H THR A 61 4.204 1.537 9.955 1.00 0.36 H new ATOM 0 HA THR A 61 3.312 0.692 12.537 1.00 0.39 H new ATOM 0 HB THR A 61 1.387 2.106 11.872 1.00 0.44 H new ATOM 0 HG1 THR A 61 1.280 2.893 9.859 1.00 0.76 H new ATOM 0 HG21 THR A 61 2.624 4.245 11.801 1.00 0.78 H new ATOM 0 HG22 THR A 61 3.292 3.120 13.008 1.00 0.78 H new ATOM 0 HG23 THR A 61 4.123 3.351 11.451 1.00 0.78 H new ATOM 937 N ASN A 62 0.786 -0.300 11.585 1.00 0.41 N ATOM 938 CA ASN A 62 -0.144 -1.405 11.406 1.00 0.40 C ATOM 939 C ASN A 62 -0.145 -1.866 9.947 1.00 0.36 C ATOM 940 O ASN A 62 -0.020 -1.039 9.045 1.00 0.34 O ATOM 941 CB ASN A 62 -1.554 -0.962 11.841 1.00 0.50 C ATOM 942 CG ASN A 62 -2.302 -2.048 12.598 1.00 0.90 C ATOM 943 OD1 ASN A 62 -1.791 -3.139 12.814 1.00 1.75 O ATOM 944 ND2 ASN A 62 -3.523 -1.757 13.026 1.00 1.41 N ATOM 0 H ASN A 62 0.378 0.524 12.027 1.00 0.41 H new ATOM 0 HA ASN A 62 0.168 -2.246 12.025 1.00 0.40 H new ATOM 0 HB2 ASN A 62 -1.474 -0.075 12.470 1.00 0.50 H new ATOM 0 HB3 ASN A 62 -2.129 -0.677 10.960 1.00 0.50 H new ATOM 0 HD21 ASN A 62 -4.059 -2.450 13.548 1.00 1.41 H new ATOM 0 HD22 ASN A 62 -3.926 -0.840 12.833 1.00 1.41 H new ATOM 951 N GLU A 63 -0.324 -3.162 9.689 1.00 0.38 N ATOM 952 CA GLU A 63 -0.256 -3.683 8.323 1.00 0.38 C ATOM 953 C GLU A 63 -1.311 -3.011 7.434 1.00 0.37 C ATOM 954 O GLU A 63 -1.080 -2.739 6.260 1.00 0.43 O ATOM 955 CB GLU A 63 -0.376 -5.211 8.351 1.00 0.45 C ATOM 956 CG GLU A 63 -0.059 -5.855 6.990 1.00 0.72 C ATOM 957 CD GLU A 63 -1.297 -6.348 6.242 1.00 1.85 C ATOM 958 OE1 GLU A 63 -2.323 -5.640 6.304 1.00 3.36 O ATOM 959 OE2 GLU A 63 -1.239 -7.471 5.694 1.00 2.48 O ATOM 0 H GLU A 63 -0.516 -3.866 10.402 1.00 0.38 H new ATOM 0 HA GLU A 63 0.710 -3.442 7.880 1.00 0.38 H new ATOM 0 HB2 GLU A 63 0.302 -5.611 9.105 1.00 0.45 H new ATOM 0 HB3 GLU A 63 -1.386 -5.487 8.653 1.00 0.45 H new ATOM 0 HG2 GLU A 63 0.466 -5.130 6.368 1.00 0.72 H new ATOM 0 HG3 GLU A 63 0.620 -6.694 7.144 1.00 0.72 H new ATOM 966 N ALA A 64 -2.447 -2.647 8.026 1.00 0.35 N ATOM 967 CA ALA A 64 -3.493 -1.899 7.350 1.00 0.35 C ATOM 968 C ALA A 64 -3.009 -0.554 6.807 1.00 0.32 C ATOM 969 O ALA A 64 -3.462 -0.090 5.762 1.00 0.35 O ATOM 970 CB ALA A 64 -4.662 -1.730 8.314 1.00 0.41 C ATOM 0 H ALA A 64 -2.665 -2.868 8.998 1.00 0.35 H new ATOM 0 HA ALA A 64 -3.812 -2.461 6.472 1.00 0.35 H new ATOM 0 HB1 ALA A 64 -5.459 -1.170 7.825 1.00 0.41 H new ATOM 0 HB2 ALA A 64 -5.036 -2.711 8.608 1.00 0.41 H new ATOM 0 HB3 ALA A 64 -4.328 -1.188 9.199 1.00 0.41 H new ATOM 976 N GLU A 65 -2.114 0.109 7.533 1.00 0.32 N ATOM 977 CA GLU A 65 -1.501 1.335 7.061 1.00 0.31 C ATOM 978 C GLU A 65 -0.540 1.039 5.933 1.00 0.26 C ATOM 979 O GLU A 65 -0.635 1.691 4.906 1.00 0.33 O ATOM 980 CB GLU A 65 -0.778 2.062 8.181 1.00 0.36 C ATOM 981 CG GLU A 65 -1.732 2.251 9.352 1.00 0.48 C ATOM 982 CD GLU A 65 -1.386 3.534 10.088 1.00 0.81 C ATOM 983 OE1 GLU A 65 -0.334 3.533 10.763 1.00 2.22 O ATOM 984 OE2 GLU A 65 -2.129 4.521 9.886 1.00 1.73 O ATOM 0 H GLU A 65 -1.799 -0.189 8.456 1.00 0.32 H new ATOM 0 HA GLU A 65 -2.296 1.984 6.695 1.00 0.31 H new ATOM 0 HB2 GLU A 65 0.096 1.492 8.496 1.00 0.36 H new ATOM 0 HB3 GLU A 65 -0.418 3.029 7.830 1.00 0.36 H new ATOM 0 HG2 GLU A 65 -2.761 2.291 8.994 1.00 0.48 H new ATOM 0 HG3 GLU A 65 -1.664 1.401 10.031 1.00 0.48 H new ATOM 991 N PHE A 66 0.344 0.057 6.103 1.00 0.24 N ATOM 992 CA PHE A 66 1.264 -0.411 5.072 1.00 0.23 C ATOM 993 C PHE A 66 0.547 -0.618 3.733 1.00 0.23 C ATOM 994 O PHE A 66 1.011 -0.163 2.691 1.00 0.23 O ATOM 995 CB PHE A 66 1.948 -1.672 5.605 1.00 0.28 C ATOM 996 CG PHE A 66 2.646 -2.492 4.555 1.00 0.26 C ATOM 997 CD1 PHE A 66 3.965 -2.191 4.195 1.00 0.26 C ATOM 998 CD2 PHE A 66 1.977 -3.567 3.948 1.00 0.27 C ATOM 999 CE1 PHE A 66 4.607 -2.928 3.200 1.00 0.26 C ATOM 1000 CE2 PHE A 66 2.637 -4.341 2.983 1.00 0.28 C ATOM 1001 CZ PHE A 66 3.959 -4.025 2.621 1.00 0.26 C ATOM 0 H PHE A 66 0.441 -0.447 6.985 1.00 0.24 H new ATOM 0 HA PHE A 66 2.028 0.337 4.859 1.00 0.23 H new ATOM 0 HB2 PHE A 66 2.674 -1.383 6.365 1.00 0.28 H new ATOM 0 HB3 PHE A 66 1.201 -2.295 6.098 1.00 0.28 H new ATOM 0 HD1 PHE A 66 4.487 -1.385 4.689 1.00 0.26 H new ATOM 0 HD2 PHE A 66 0.958 -3.797 4.223 1.00 0.27 H new ATOM 0 HE1 PHE A 66 5.600 -2.653 2.878 1.00 0.26 H new ATOM 0 HE2 PHE A 66 2.133 -5.176 2.520 1.00 0.28 H new ATOM 0 HZ PHE A 66 4.476 -4.632 1.893 1.00 0.26 H new ATOM 1011 N PHE A 67 -0.604 -1.283 3.741 1.00 0.25 N ATOM 1012 CA PHE A 67 -1.399 -1.489 2.541 1.00 0.25 C ATOM 1013 C PHE A 67 -1.936 -0.156 1.997 1.00 0.23 C ATOM 1014 O PHE A 67 -1.921 0.091 0.792 1.00 0.23 O ATOM 1015 CB PHE A 67 -2.534 -2.452 2.896 1.00 0.30 C ATOM 1016 CG PHE A 67 -3.445 -2.789 1.737 1.00 0.29 C ATOM 1017 CD1 PHE A 67 -3.095 -3.820 0.845 1.00 0.35 C ATOM 1018 CD2 PHE A 67 -4.653 -2.090 1.569 1.00 0.31 C ATOM 1019 CE1 PHE A 67 -3.963 -4.169 -0.204 1.00 0.41 C ATOM 1020 CE2 PHE A 67 -5.522 -2.442 0.519 1.00 0.41 C ATOM 1021 CZ PHE A 67 -5.181 -3.486 -0.359 1.00 0.45 C ATOM 0 H PHE A 67 -1.010 -1.694 4.582 1.00 0.25 H new ATOM 0 HA PHE A 67 -0.785 -1.917 1.748 1.00 0.25 H new ATOM 0 HB2 PHE A 67 -2.104 -3.375 3.286 1.00 0.30 H new ATOM 0 HB3 PHE A 67 -3.130 -2.014 3.697 1.00 0.30 H new ATOM 0 HD1 PHE A 67 -2.158 -4.344 0.967 1.00 0.35 H new ATOM 0 HD2 PHE A 67 -4.913 -1.287 2.242 1.00 0.31 H new ATOM 0 HE1 PHE A 67 -3.695 -4.960 -0.889 1.00 0.41 H new ATOM 0 HE2 PHE A 67 -6.452 -1.909 0.388 1.00 0.41 H new ATOM 0 HZ PHE A 67 -5.857 -3.764 -1.154 1.00 0.45 H new ATOM 1031 N ALA A 68 -2.449 0.706 2.874 1.00 0.25 N ATOM 1032 CA ALA A 68 -3.102 1.953 2.502 1.00 0.25 C ATOM 1033 C ALA A 68 -2.133 2.961 1.858 1.00 0.26 C ATOM 1034 O ALA A 68 -2.395 3.509 0.787 1.00 0.28 O ATOM 1035 CB ALA A 68 -3.766 2.498 3.766 1.00 0.25 C ATOM 0 H ALA A 68 -2.420 0.551 3.882 1.00 0.25 H new ATOM 0 HA ALA A 68 -3.850 1.773 1.730 1.00 0.25 H new ATOM 0 HB1 ALA A 68 -4.271 3.436 3.536 1.00 0.25 H new ATOM 0 HB2 ALA A 68 -4.494 1.775 4.135 1.00 0.25 H new ATOM 0 HB3 ALA A 68 -3.008 2.671 4.530 1.00 0.25 H new ATOM 1041 N GLU A 69 -1.001 3.232 2.505 1.00 0.30 N ATOM 1042 CA GLU A 69 0.081 4.036 1.955 1.00 0.35 C ATOM 1043 C GLU A 69 0.634 3.396 0.685 1.00 0.38 C ATOM 1044 O GLU A 69 0.847 4.106 -0.295 1.00 0.38 O ATOM 1045 CB GLU A 69 1.152 4.306 3.024 1.00 0.57 C ATOM 1046 CG GLU A 69 1.885 3.052 3.517 1.00 1.13 C ATOM 1047 CD GLU A 69 3.227 2.791 2.837 1.00 2.49 C ATOM 1048 OE1 GLU A 69 3.447 3.328 1.730 1.00 3.36 O ATOM 1049 OE2 GLU A 69 4.033 2.069 3.462 1.00 3.59 O ATOM 0 H GLU A 69 -0.809 2.890 3.447 1.00 0.30 H new ATOM 0 HA GLU A 69 -0.306 5.011 1.660 1.00 0.35 H new ATOM 0 HB2 GLU A 69 1.884 5.004 2.619 1.00 0.57 H new ATOM 0 HB3 GLU A 69 0.682 4.796 3.877 1.00 0.57 H new ATOM 0 HG2 GLU A 69 2.048 3.141 4.591 1.00 1.13 H new ATOM 0 HG3 GLU A 69 1.240 2.187 3.363 1.00 1.13 H new ATOM 1056 N ALA A 70 0.775 2.067 0.644 1.00 0.42 N ATOM 1057 CA ALA A 70 1.189 1.405 -0.582 1.00 0.46 C ATOM 1058 C ALA A 70 0.234 1.761 -1.722 1.00 0.42 C ATOM 1059 O ALA A 70 0.696 2.034 -2.820 1.00 0.43 O ATOM 1060 CB ALA A 70 1.304 -0.107 -0.385 1.00 0.51 C ATOM 0 H ALA A 70 0.610 1.444 1.434 1.00 0.42 H new ATOM 0 HA ALA A 70 2.182 1.763 -0.852 1.00 0.46 H new ATOM 0 HB1 ALA A 70 1.615 -0.573 -1.320 1.00 0.51 H new ATOM 0 HB2 ALA A 70 2.042 -0.318 0.389 1.00 0.51 H new ATOM 0 HB3 ALA A 70 0.337 -0.509 -0.084 1.00 0.51 H new ATOM 1066 N PHE A 71 -1.079 1.817 -1.470 1.00 0.41 N ATOM 1067 CA PHE A 71 -2.086 2.302 -2.417 1.00 0.41 C ATOM 1068 C PHE A 71 -1.777 3.714 -2.899 1.00 0.37 C ATOM 1069 O PHE A 71 -1.791 3.954 -4.108 1.00 0.37 O ATOM 1070 CB PHE A 71 -3.487 2.212 -1.792 1.00 0.48 C ATOM 1071 CG PHE A 71 -4.443 1.319 -2.553 1.00 1.08 C ATOM 1072 CD1 PHE A 71 -4.953 1.733 -3.796 1.00 1.43 C ATOM 1073 CD2 PHE A 71 -4.831 0.079 -2.013 1.00 2.66 C ATOM 1074 CE1 PHE A 71 -5.848 0.908 -4.501 1.00 2.09 C ATOM 1075 CE2 PHE A 71 -5.744 -0.733 -2.708 1.00 3.45 C ATOM 1076 CZ PHE A 71 -6.247 -0.323 -3.954 1.00 2.89 C ATOM 0 H PHE A 71 -1.479 1.519 -0.580 1.00 0.41 H new ATOM 0 HA PHE A 71 -2.060 1.660 -3.298 1.00 0.41 H new ATOM 0 HB2 PHE A 71 -3.395 1.842 -0.771 1.00 0.48 H new ATOM 0 HB3 PHE A 71 -3.912 3.214 -1.731 1.00 0.48 H new ATOM 0 HD1 PHE A 71 -4.657 2.686 -4.210 1.00 1.43 H new ATOM 0 HD2 PHE A 71 -4.428 -0.248 -1.066 1.00 2.66 H new ATOM 0 HE1 PHE A 71 -6.228 1.221 -5.462 1.00 2.09 H new ATOM 0 HE2 PHE A 71 -6.060 -1.674 -2.283 1.00 3.45 H new ATOM 0 HZ PHE A 71 -6.940 -0.954 -4.491 1.00 2.89 H new ATOM 1086 N ARG A 72 -1.504 4.654 -1.988 1.00 0.37 N ATOM 1087 CA ARG A 72 -1.129 6.015 -2.373 1.00 0.34 C ATOM 1088 C ARG A 72 0.005 5.954 -3.400 1.00 0.32 C ATOM 1089 O ARG A 72 -0.123 6.469 -4.510 1.00 0.37 O ATOM 1090 CB ARG A 72 -0.770 6.847 -1.126 1.00 0.37 C ATOM 1091 CG ARG A 72 -0.087 8.175 -1.479 1.00 0.45 C ATOM 1092 CD ARG A 72 0.160 9.028 -0.223 1.00 0.63 C ATOM 1093 NE ARG A 72 1.537 9.546 -0.106 1.00 0.89 N ATOM 1094 CZ ARG A 72 2.221 10.271 -1.006 1.00 2.10 C ATOM 1095 NH1 ARG A 72 1.740 10.463 -2.229 1.00 3.93 N ATOM 1096 NH2 ARG A 72 3.391 10.812 -0.682 1.00 2.26 N ATOM 0 H ARG A 72 -1.536 4.496 -0.981 1.00 0.37 H new ATOM 0 HA ARG A 72 -1.972 6.520 -2.845 1.00 0.34 H new ATOM 0 HB2 ARG A 72 -1.676 7.049 -0.556 1.00 0.37 H new ATOM 0 HB3 ARG A 72 -0.112 6.264 -0.482 1.00 0.37 H new ATOM 0 HG2 ARG A 72 0.861 7.977 -1.979 1.00 0.45 H new ATOM 0 HG3 ARG A 72 -0.708 8.730 -2.182 1.00 0.45 H new ATOM 0 HD2 ARG A 72 -0.534 9.869 -0.226 1.00 0.63 H new ATOM 0 HD3 ARG A 72 -0.068 8.430 0.659 1.00 0.63 H new ATOM 0 HE ARG A 72 2.027 9.327 0.761 1.00 0.89 H new ATOM 0 HH11 ARG A 72 0.842 10.058 -2.493 1.00 3.93 H new ATOM 0 HH12 ARG A 72 2.269 11.016 -2.904 1.00 3.93 H new ATOM 0 HH21 ARG A 72 3.773 10.677 0.254 1.00 2.26 H new ATOM 0 HH22 ARG A 72 3.906 11.362 -1.369 1.00 2.26 H new ATOM 1110 N LEU A 73 1.100 5.302 -3.031 1.00 0.30 N ATOM 1111 CA LEU A 73 2.312 5.217 -3.829 1.00 0.29 C ATOM 1112 C LEU A 73 2.077 4.421 -5.106 1.00 0.33 C ATOM 1113 O LEU A 73 2.763 4.649 -6.094 1.00 0.49 O ATOM 1114 CB LEU A 73 3.432 4.614 -2.994 1.00 0.33 C ATOM 1115 CG LEU A 73 3.912 5.417 -1.758 1.00 0.31 C ATOM 1116 CD1 LEU A 73 5.368 5.877 -1.907 1.00 0.39 C ATOM 1117 CD2 LEU A 73 3.110 6.668 -1.392 1.00 0.37 C ATOM 0 H LEU A 73 1.169 4.805 -2.143 1.00 0.30 H new ATOM 0 HA LEU A 73 2.606 6.222 -4.132 1.00 0.29 H new ATOM 0 HB2 LEU A 73 3.106 3.632 -2.652 1.00 0.33 H new ATOM 0 HB3 LEU A 73 4.290 4.455 -3.647 1.00 0.33 H new ATOM 0 HG LEU A 73 3.772 4.688 -0.960 1.00 0.31 H new ATOM 0 HD11 LEU A 73 5.666 6.436 -1.020 1.00 0.39 H new ATOM 0 HD12 LEU A 73 6.015 5.007 -2.021 1.00 0.39 H new ATOM 0 HD13 LEU A 73 5.460 6.515 -2.786 1.00 0.39 H new ATOM 0 HD21 LEU A 73 3.549 7.137 -0.511 1.00 0.37 H new ATOM 0 HD22 LEU A 73 3.131 7.370 -2.225 1.00 0.37 H new ATOM 0 HD23 LEU A 73 2.078 6.389 -1.179 1.00 0.37 H new ATOM 1129 N MET A 74 1.104 3.509 -5.121 1.00 0.32 N ATOM 1130 CA MET A 74 0.811 2.690 -6.290 1.00 0.37 C ATOM 1131 C MET A 74 0.352 3.576 -7.443 1.00 0.35 C ATOM 1132 O MET A 74 0.663 3.304 -8.603 1.00 0.38 O ATOM 1133 CB MET A 74 -0.241 1.605 -5.984 1.00 0.51 C ATOM 1134 CG MET A 74 0.084 0.277 -6.686 1.00 0.84 C ATOM 1135 SD MET A 74 -1.153 -0.372 -7.844 1.00 1.56 S ATOM 1136 CE MET A 74 -0.933 0.752 -9.243 1.00 2.34 C ATOM 0 H MET A 74 0.499 3.320 -4.322 1.00 0.32 H new ATOM 0 HA MET A 74 1.728 2.175 -6.577 1.00 0.37 H new ATOM 0 HB2 MET A 74 -0.293 1.443 -4.907 1.00 0.51 H new ATOM 0 HB3 MET A 74 -1.224 1.953 -6.302 1.00 0.51 H new ATOM 0 HG2 MET A 74 1.022 0.402 -7.228 1.00 0.84 H new ATOM 0 HG3 MET A 74 0.257 -0.477 -5.919 1.00 0.84 H new ATOM 0 HE1 MET A 74 -1.372 0.310 -10.137 1.00 2.34 H new ATOM 0 HE2 MET A 74 -1.425 1.701 -9.028 1.00 2.34 H new ATOM 0 HE3 MET A 74 0.131 0.924 -9.408 1.00 2.34 H new ATOM 1146 N HIS A 75 -0.447 4.603 -7.134 1.00 0.39 N ATOM 1147 CA HIS A 75 -0.949 5.538 -8.132 1.00 0.50 C ATOM 1148 C HIS A 75 -0.146 6.838 -8.234 1.00 0.55 C ATOM 1149 O HIS A 75 -0.517 7.642 -9.089 1.00 0.85 O ATOM 1150 CB HIS A 75 -2.435 5.832 -7.897 1.00 0.56 C ATOM 1151 CG HIS A 75 -2.641 6.883 -6.842 1.00 0.59 C ATOM 1152 ND1 HIS A 75 -2.407 8.237 -7.026 1.00 0.67 N ATOM 1153 CD2 HIS A 75 -2.870 6.647 -5.518 1.00 0.81 C ATOM 1154 CE1 HIS A 75 -2.468 8.821 -5.816 1.00 0.90 C ATOM 1155 NE2 HIS A 75 -2.771 7.879 -4.899 1.00 0.97 N ATOM 0 H HIS A 75 -0.760 4.804 -6.184 1.00 0.39 H new ATOM 0 HA HIS A 75 -0.824 5.041 -9.094 1.00 0.50 H new ATOM 0 HB2 HIS A 75 -2.892 6.161 -8.831 1.00 0.56 H new ATOM 0 HB3 HIS A 75 -2.943 4.915 -7.599 1.00 0.56 H new ATOM 0 HD1 HIS A 75 -2.223 8.704 -7.914 1.00 0.67 H new ATOM 0 HD2 HIS A 75 -3.084 5.697 -5.051 1.00 0.81 H new ATOM 0 HE1 HIS A 75 -2.302 9.869 -5.613 1.00 0.90 H new ATOM 1164 N SER A 76 0.797 7.135 -7.324 1.00 0.54 N ATOM 1165 CA SER A 76 1.519 8.402 -7.248 1.00 0.59 C ATOM 1166 C SER A 76 1.794 8.957 -8.627 1.00 0.60 C ATOM 1167 O SER A 76 2.495 8.361 -9.434 1.00 0.65 O ATOM 1168 CB SER A 76 2.804 8.258 -6.435 1.00 0.63 C ATOM 1169 OG SER A 76 2.470 8.314 -5.064 1.00 1.12 O ATOM 0 H SER A 76 1.082 6.474 -6.601 1.00 0.54 H new ATOM 0 HA SER A 76 0.883 9.118 -6.728 1.00 0.59 H new ATOM 0 HB2 SER A 76 3.297 7.314 -6.668 1.00 0.63 H new ATOM 0 HB3 SER A 76 3.505 9.054 -6.688 1.00 0.63 H new ATOM 0 HG SER A 76 3.285 8.237 -4.525 1.00 1.12 H new ATOM 1175 N THR A 77 1.174 10.099 -8.888 1.00 0.64 N ATOM 1176 CA THR A 77 1.177 10.752 -10.180 1.00 0.69 C ATOM 1177 C THR A 77 2.596 10.909 -10.699 1.00 0.64 C ATOM 1178 O THR A 77 2.840 10.716 -11.891 1.00 0.67 O ATOM 1179 CB THR A 77 0.451 12.094 -10.069 1.00 0.83 C ATOM 1180 OG1 THR A 77 0.532 12.588 -8.746 1.00 0.84 O ATOM 1181 CG2 THR A 77 -1.027 11.889 -10.410 1.00 1.04 C ATOM 0 H THR A 77 0.641 10.608 -8.183 1.00 0.64 H new ATOM 0 HA THR A 77 0.645 10.136 -10.905 1.00 0.69 H new ATOM 0 HB THR A 77 0.916 12.803 -10.754 1.00 0.83 H new ATOM 0 HG1 THR A 77 0.065 13.448 -8.689 1.00 0.84 H new ATOM 0 HG21 THR A 77 -1.553 12.840 -10.334 1.00 1.04 H new ATOM 0 HG22 THR A 77 -1.116 11.506 -11.426 1.00 1.04 H new ATOM 0 HG23 THR A 77 -1.466 11.175 -9.713 1.00 1.04 H new ATOM 1189 N ASP A 78 3.549 11.193 -9.810 1.00 0.64 N ATOM 1190 CA ASP A 78 4.924 11.012 -10.239 1.00 0.65 C ATOM 1191 C ASP A 78 5.245 9.524 -10.309 1.00 0.55 C ATOM 1192 O ASP A 78 5.467 8.859 -9.295 1.00 0.61 O ATOM 1193 CB ASP A 78 5.964 11.752 -9.401 1.00 0.92 C ATOM 1194 CG ASP A 78 7.319 11.646 -10.118 1.00 1.24 C ATOM 1195 OD1 ASP A 78 7.334 11.136 -11.268 1.00 2.40 O ATOM 1196 OD2 ASP A 78 8.337 12.053 -9.530 1.00 1.86 O ATOM 0 H ASP A 78 3.407 11.526 -8.856 1.00 0.64 H new ATOM 0 HA ASP A 78 4.993 11.467 -11.227 1.00 0.65 H new ATOM 0 HB2 ASP A 78 5.680 12.797 -9.278 1.00 0.92 H new ATOM 0 HB3 ASP A 78 6.027 11.319 -8.403 1.00 0.92 H new ATOM 1201 N HIS A 79 5.348 9.034 -11.545 1.00 0.53 N ATOM 1202 CA HIS A 79 5.855 7.714 -11.885 1.00 0.54 C ATOM 1203 C HIS A 79 7.046 7.305 -11.021 1.00 0.49 C ATOM 1204 O HIS A 79 7.163 6.133 -10.676 1.00 0.47 O ATOM 1205 CB HIS A 79 6.236 7.668 -13.369 1.00 0.65 C ATOM 1206 CG HIS A 79 7.489 8.453 -13.695 1.00 2.01 C ATOM 1207 ND1 HIS A 79 7.663 9.821 -13.556 1.00 3.16 N ATOM 1208 CD2 HIS A 79 8.696 7.911 -14.043 1.00 3.38 C ATOM 1209 CE1 HIS A 79 8.943 10.103 -13.851 1.00 4.47 C ATOM 1210 NE2 HIS A 79 9.591 8.960 -14.152 1.00 4.59 N ATOM 0 H HIS A 79 5.068 9.571 -12.366 1.00 0.53 H new ATOM 0 HA HIS A 79 5.057 6.998 -11.687 1.00 0.54 H new ATOM 0 HB2 HIS A 79 6.379 6.629 -13.667 1.00 0.65 H new ATOM 0 HB3 HIS A 79 5.408 8.058 -13.961 1.00 0.65 H new ATOM 0 HD1 HIS A 79 6.947 10.493 -13.279 1.00 3.16 H new ATOM 0 HD2 HIS A 79 8.909 6.864 -14.202 1.00 3.38 H new ATOM 0 HE1 HIS A 79 9.383 11.089 -13.848 1.00 4.47 H new ATOM 1219 N ALA A 80 7.941 8.240 -10.698 1.00 0.51 N ATOM 1220 CA ALA A 80 9.109 7.935 -9.896 1.00 0.53 C ATOM 1221 C ALA A 80 8.683 7.261 -8.602 1.00 0.51 C ATOM 1222 O ALA A 80 9.160 6.173 -8.298 1.00 0.52 O ATOM 1223 CB ALA A 80 9.884 9.209 -9.582 1.00 0.58 C ATOM 0 H ALA A 80 7.871 9.216 -10.985 1.00 0.51 H new ATOM 0 HA ALA A 80 9.755 7.261 -10.459 1.00 0.53 H new ATOM 0 HB1 ALA A 80 10.758 8.964 -8.979 1.00 0.58 H new ATOM 0 HB2 ALA A 80 10.205 9.678 -10.512 1.00 0.58 H new ATOM 0 HB3 ALA A 80 9.244 9.897 -9.030 1.00 0.58 H new ATOM 1229 N GLU A 81 7.787 7.897 -7.845 1.00 0.51 N ATOM 1230 CA GLU A 81 7.370 7.414 -6.539 1.00 0.54 C ATOM 1231 C GLU A 81 6.811 6.009 -6.610 1.00 0.41 C ATOM 1232 O GLU A 81 7.071 5.176 -5.741 1.00 0.40 O ATOM 1233 CB GLU A 81 6.418 8.411 -5.868 1.00 0.67 C ATOM 1234 CG GLU A 81 7.104 9.110 -4.688 1.00 1.01 C ATOM 1235 CD GLU A 81 8.421 9.798 -5.070 1.00 3.10 C ATOM 1236 OE1 GLU A 81 9.459 9.093 -5.112 1.00 4.58 O ATOM 1237 OE2 GLU A 81 8.402 11.018 -5.316 1.00 3.98 O ATOM 0 H GLU A 81 7.332 8.765 -8.127 1.00 0.51 H new ATOM 0 HA GLU A 81 8.252 7.346 -5.902 1.00 0.54 H new ATOM 0 HB2 GLU A 81 6.090 9.154 -6.596 1.00 0.67 H new ATOM 0 HB3 GLU A 81 5.526 7.891 -5.519 1.00 0.67 H new ATOM 0 HG2 GLU A 81 6.424 9.851 -4.269 1.00 1.01 H new ATOM 0 HG3 GLU A 81 7.299 8.377 -3.905 1.00 1.01 H new ATOM 1244 N ARG A 82 6.112 5.711 -7.696 1.00 0.35 N ATOM 1245 CA ARG A 82 5.616 4.363 -7.884 1.00 0.29 C ATOM 1246 C ARG A 82 6.791 3.399 -7.967 1.00 0.30 C ATOM 1247 O ARG A 82 6.806 2.383 -7.281 1.00 0.29 O ATOM 1248 CB ARG A 82 4.799 4.298 -9.166 1.00 0.28 C ATOM 1249 CG ARG A 82 3.564 5.183 -9.055 1.00 0.32 C ATOM 1250 CD ARG A 82 3.024 5.444 -10.453 1.00 0.35 C ATOM 1251 NE ARG A 82 1.974 4.489 -10.815 1.00 0.54 N ATOM 1252 CZ ARG A 82 1.143 4.606 -11.853 1.00 1.13 C ATOM 1253 NH1 ARG A 82 1.279 5.622 -12.706 1.00 2.26 N ATOM 1254 NH2 ARG A 82 0.176 3.706 -12.025 1.00 1.22 N ATOM 0 H ARG A 82 5.882 6.368 -8.441 1.00 0.35 H new ATOM 0 HA ARG A 82 4.982 4.084 -7.042 1.00 0.29 H new ATOM 0 HB2 ARG A 82 5.409 4.619 -10.010 1.00 0.28 H new ATOM 0 HB3 ARG A 82 4.500 3.268 -9.362 1.00 0.28 H new ATOM 0 HG2 ARG A 82 2.805 4.698 -8.441 1.00 0.32 H new ATOM 0 HG3 ARG A 82 3.816 6.124 -8.565 1.00 0.32 H new ATOM 0 HD2 ARG A 82 2.628 6.458 -10.507 1.00 0.35 H new ATOM 0 HD3 ARG A 82 3.838 5.381 -11.175 1.00 0.35 H new ATOM 0 HE ARG A 82 1.869 3.665 -10.224 1.00 0.54 H new ATOM 0 HH11 ARG A 82 2.018 6.310 -12.565 1.00 2.26 H new ATOM 0 HH12 ARG A 82 0.644 5.711 -13.499 1.00 2.26 H new ATOM 0 HH21 ARG A 82 0.074 2.934 -11.366 1.00 1.22 H new ATOM 0 HH22 ARG A 82 -0.463 3.789 -12.816 1.00 1.22 H new ATOM 1268 N LEU A 83 7.780 3.702 -8.809 1.00 0.34 N ATOM 1269 CA LEU A 83 8.987 2.897 -8.927 1.00 0.38 C ATOM 1270 C LEU A 83 9.863 2.934 -7.682 1.00 0.39 C ATOM 1271 O LEU A 83 10.678 2.029 -7.521 1.00 0.40 O ATOM 1272 CB LEU A 83 9.808 3.264 -10.168 1.00 0.48 C ATOM 1273 CG LEU A 83 9.266 2.689 -11.485 1.00 0.53 C ATOM 1274 CD1 LEU A 83 8.715 1.268 -11.354 1.00 0.52 C ATOM 1275 CD2 LEU A 83 8.172 3.565 -12.096 1.00 0.53 C ATOM 0 H LEU A 83 7.763 4.514 -9.427 1.00 0.34 H new ATOM 0 HA LEU A 83 8.633 1.872 -9.039 1.00 0.38 H new ATOM 0 HB2 LEU A 83 9.851 4.350 -10.251 1.00 0.48 H new ATOM 0 HB3 LEU A 83 10.831 2.914 -10.028 1.00 0.48 H new ATOM 0 HG LEU A 83 10.137 2.667 -12.140 1.00 0.53 H new ATOM 0 HD11 LEU A 83 8.350 0.928 -12.323 1.00 0.52 H new ATOM 0 HD12 LEU A 83 9.506 0.601 -11.010 1.00 0.52 H new ATOM 0 HD13 LEU A 83 7.896 1.260 -10.635 1.00 0.52 H new ATOM 0 HD21 LEU A 83 7.822 3.115 -13.025 1.00 0.53 H new ATOM 0 HD22 LEU A 83 7.340 3.648 -11.397 1.00 0.53 H new ATOM 0 HD23 LEU A 83 8.573 4.557 -12.302 1.00 0.53 H new ATOM 1287 N LYS A 84 9.721 3.906 -6.779 1.00 0.40 N ATOM 1288 CA LYS A 84 10.413 3.789 -5.501 1.00 0.42 C ATOM 1289 C LYS A 84 9.817 2.601 -4.769 1.00 0.39 C ATOM 1290 O LYS A 84 10.553 1.723 -4.335 1.00 0.47 O ATOM 1291 CB LYS A 84 10.334 5.067 -4.655 1.00 0.46 C ATOM 1292 CG LYS A 84 11.486 6.031 -4.962 1.00 0.57 C ATOM 1293 CD LYS A 84 11.354 6.691 -6.334 1.00 1.28 C ATOM 1294 CE LYS A 84 12.384 7.803 -6.557 1.00 1.33 C ATOM 1295 NZ LYS A 84 12.091 8.993 -5.727 1.00 1.41 N ATOM 0 H LYS A 84 9.158 4.748 -6.902 1.00 0.40 H new ATOM 0 HA LYS A 84 11.477 3.638 -5.683 1.00 0.42 H new ATOM 0 HB2 LYS A 84 9.383 5.567 -4.841 1.00 0.46 H new ATOM 0 HB3 LYS A 84 10.354 4.804 -3.597 1.00 0.46 H new ATOM 0 HG2 LYS A 84 11.522 6.804 -4.194 1.00 0.57 H new ATOM 0 HG3 LYS A 84 12.430 5.489 -4.914 1.00 0.57 H new ATOM 0 HD2 LYS A 84 11.469 5.934 -7.109 1.00 1.28 H new ATOM 0 HD3 LYS A 84 10.351 7.104 -6.439 1.00 1.28 H new ATOM 0 HE2 LYS A 84 13.380 7.430 -6.320 1.00 1.33 H new ATOM 0 HE3 LYS A 84 12.392 8.086 -7.610 1.00 1.33 H new ATOM 0 HZ1 LYS A 84 12.037 9.835 -6.335 1.00 1.41 H new ATOM 0 HZ2 LYS A 84 11.183 8.860 -5.238 1.00 1.41 H new ATOM 0 HZ3 LYS A 84 12.847 9.121 -5.024 1.00 1.41 H new ATOM 1309 N VAL A 85 8.491 2.545 -4.664 1.00 0.34 N ATOM 1310 CA VAL A 85 7.834 1.405 -4.048 1.00 0.30 C ATOM 1311 C VAL A 85 8.214 0.125 -4.763 1.00 0.27 C ATOM 1312 O VAL A 85 8.605 -0.823 -4.104 1.00 0.36 O ATOM 1313 CB VAL A 85 6.320 1.628 -3.986 1.00 0.32 C ATOM 1314 CG1 VAL A 85 5.521 0.435 -3.443 1.00 0.37 C ATOM 1315 CG2 VAL A 85 6.139 2.815 -3.050 1.00 0.47 C ATOM 0 H VAL A 85 7.858 3.273 -4.996 1.00 0.34 H new ATOM 0 HA VAL A 85 8.177 1.303 -3.019 1.00 0.30 H new ATOM 0 HB VAL A 85 5.940 1.784 -4.996 1.00 0.32 H new ATOM 0 HG11 VAL A 85 4.459 0.682 -3.435 1.00 0.37 H new ATOM 0 HG12 VAL A 85 5.687 -0.434 -4.080 1.00 0.37 H new ATOM 0 HG13 VAL A 85 5.849 0.209 -2.428 1.00 0.37 H new ATOM 0 HG21 VAL A 85 5.077 3.041 -2.951 1.00 0.47 H new ATOM 0 HG22 VAL A 85 6.552 2.572 -2.071 1.00 0.47 H new ATOM 0 HG23 VAL A 85 6.658 3.682 -3.458 1.00 0.47 H new ATOM 1325 N GLN A 86 8.114 0.061 -6.087 1.00 0.30 N ATOM 1326 CA GLN A 86 8.338 -1.196 -6.775 1.00 0.30 C ATOM 1327 C GLN A 86 9.765 -1.694 -6.565 1.00 0.33 C ATOM 1328 O GLN A 86 9.968 -2.839 -6.178 1.00 0.41 O ATOM 1329 CB GLN A 86 8.036 -1.055 -8.276 1.00 0.36 C ATOM 1330 CG GLN A 86 6.997 -2.084 -8.720 1.00 0.72 C ATOM 1331 CD GLN A 86 7.216 -2.523 -10.162 1.00 1.03 C ATOM 1332 OE1 GLN A 86 7.909 -3.495 -10.420 1.00 1.90 O ATOM 1333 NE2 GLN A 86 6.642 -1.820 -11.129 1.00 2.21 N ATOM 0 H GLN A 86 7.884 0.850 -6.691 1.00 0.30 H new ATOM 0 HA GLN A 86 7.657 -1.933 -6.350 1.00 0.30 H new ATOM 0 HB2 GLN A 86 7.671 -0.049 -8.485 1.00 0.36 H new ATOM 0 HB3 GLN A 86 8.953 -1.187 -8.850 1.00 0.36 H new ATOM 0 HG2 GLN A 86 7.043 -2.954 -8.064 1.00 0.72 H new ATOM 0 HG3 GLN A 86 5.998 -1.660 -8.617 1.00 0.72 H new ATOM 0 HE21 GLN A 86 6.066 -1.011 -10.898 1.00 2.21 H new ATOM 0 HE22 GLN A 86 6.777 -2.089 -12.104 1.00 2.21 H new ATOM 1342 N LYS A 87 10.768 -0.856 -6.839 1.00 0.37 N ATOM 1343 CA LYS A 87 12.152 -1.299 -6.753 1.00 0.54 C ATOM 1344 C LYS A 87 12.489 -1.682 -5.311 1.00 0.50 C ATOM 1345 O LYS A 87 13.201 -2.654 -5.081 1.00 0.54 O ATOM 1346 CB LYS A 87 13.105 -0.245 -7.349 1.00 0.87 C ATOM 1347 CG LYS A 87 13.587 0.781 -6.316 1.00 0.96 C ATOM 1348 CD LYS A 87 14.525 1.820 -6.927 1.00 0.85 C ATOM 1349 CE LYS A 87 15.326 2.431 -5.772 1.00 2.35 C ATOM 1350 NZ LYS A 87 16.323 3.414 -6.246 1.00 2.49 N ATOM 0 H LYS A 87 10.646 0.118 -7.118 1.00 0.37 H new ATOM 0 HA LYS A 87 12.288 -2.196 -7.357 1.00 0.54 H new ATOM 0 HB2 LYS A 87 13.969 -0.749 -7.783 1.00 0.87 H new ATOM 0 HB3 LYS A 87 12.599 0.276 -8.161 1.00 0.87 H new ATOM 0 HG2 LYS A 87 12.725 1.285 -5.878 1.00 0.96 H new ATOM 0 HG3 LYS A 87 14.100 0.264 -5.505 1.00 0.96 H new ATOM 0 HD2 LYS A 87 15.190 1.358 -7.656 1.00 0.85 H new ATOM 0 HD3 LYS A 87 13.959 2.589 -7.454 1.00 0.85 H new ATOM 0 HE2 LYS A 87 14.643 2.916 -5.074 1.00 2.35 H new ATOM 0 HE3 LYS A 87 15.833 1.637 -5.223 1.00 2.35 H new ATOM 0 HZ1 LYS A 87 16.842 3.802 -5.432 1.00 2.49 H new ATOM 0 HZ2 LYS A 87 16.991 2.947 -6.892 1.00 2.49 H new ATOM 0 HZ3 LYS A 87 15.839 4.186 -6.748 1.00 2.49 H new ATOM 1364 N ASN A 88 12.000 -0.901 -4.344 1.00 0.47 N ATOM 1365 CA ASN A 88 12.264 -1.137 -2.931 1.00 0.47 C ATOM 1366 C ASN A 88 11.496 -2.362 -2.437 1.00 0.58 C ATOM 1367 O ASN A 88 11.919 -2.987 -1.473 1.00 0.99 O ATOM 1368 CB ASN A 88 11.845 0.071 -2.077 1.00 0.44 C ATOM 1369 CG ASN A 88 12.672 1.334 -2.305 1.00 0.45 C ATOM 1370 OD1 ASN A 88 13.588 1.385 -3.123 1.00 0.87 O ATOM 1371 ND2 ASN A 88 12.369 2.390 -1.557 1.00 0.87 N ATOM 0 H ASN A 88 11.410 -0.088 -4.524 1.00 0.47 H new ATOM 0 HA ASN A 88 13.337 -1.301 -2.829 1.00 0.47 H new ATOM 0 HB2 ASN A 88 10.798 0.297 -2.281 1.00 0.44 H new ATOM 0 HB3 ASN A 88 11.912 -0.205 -1.025 1.00 0.44 H new ATOM 0 HD21 ASN A 88 12.899 3.256 -1.658 1.00 0.87 H new ATOM 0 HD22 ASN A 88 11.606 2.335 -0.882 1.00 0.87 H new ATOM 1378 N ALA A 89 10.350 -2.660 -3.054 1.00 0.34 N ATOM 1379 CA ALA A 89 9.383 -3.653 -2.621 1.00 0.39 C ATOM 1380 C ALA A 89 8.826 -4.371 -3.850 1.00 0.42 C ATOM 1381 O ALA A 89 7.684 -4.119 -4.253 1.00 0.41 O ATOM 1382 CB ALA A 89 8.241 -2.971 -1.863 1.00 0.41 C ATOM 0 H ALA A 89 10.064 -2.188 -3.911 1.00 0.34 H new ATOM 0 HA ALA A 89 9.867 -4.371 -1.960 1.00 0.39 H new ATOM 0 HB1 ALA A 89 7.519 -3.721 -1.541 1.00 0.41 H new ATOM 0 HB2 ALA A 89 8.641 -2.454 -0.991 1.00 0.41 H new ATOM 0 HB3 ALA A 89 7.749 -2.251 -2.517 1.00 0.41 H new ATOM 1388 N PRO A 90 9.613 -5.266 -4.459 1.00 0.51 N ATOM 1389 CA PRO A 90 9.295 -5.891 -5.736 1.00 0.60 C ATOM 1390 C PRO A 90 8.268 -7.008 -5.535 1.00 0.78 C ATOM 1391 O PRO A 90 8.592 -8.185 -5.664 1.00 1.86 O ATOM 1392 CB PRO A 90 10.648 -6.400 -6.250 1.00 0.67 C ATOM 1393 CG PRO A 90 11.404 -6.734 -4.963 1.00 0.66 C ATOM 1394 CD PRO A 90 10.955 -5.618 -4.026 1.00 0.57 C ATOM 0 HA PRO A 90 8.836 -5.214 -6.456 1.00 0.60 H new ATOM 0 HB2 PRO A 90 10.533 -7.276 -6.889 1.00 0.67 H new ATOM 0 HB3 PRO A 90 11.167 -5.643 -6.838 1.00 0.67 H new ATOM 0 HG2 PRO A 90 11.139 -7.719 -4.579 1.00 0.66 H new ATOM 0 HG3 PRO A 90 12.484 -6.730 -5.113 1.00 0.66 H new ATOM 0 HD2 PRO A 90 10.958 -5.951 -2.988 1.00 0.57 H new ATOM 0 HD3 PRO A 90 11.625 -4.760 -4.087 1.00 0.57 H new ATOM 1402 N LYS A 91 7.033 -6.633 -5.179 1.00 0.61 N ATOM 1403 CA LYS A 91 5.972 -7.504 -4.680 1.00 0.56 C ATOM 1404 C LYS A 91 4.833 -6.693 -4.072 1.00 0.51 C ATOM 1405 O LYS A 91 3.701 -6.855 -4.508 1.00 0.59 O ATOM 1406 CB LYS A 91 6.487 -8.565 -3.691 1.00 0.59 C ATOM 1407 CG LYS A 91 7.400 -7.983 -2.596 1.00 1.11 C ATOM 1408 CD LYS A 91 8.707 -8.765 -2.429 1.00 1.42 C ATOM 1409 CE LYS A 91 8.533 -9.866 -1.380 1.00 1.69 C ATOM 1410 NZ LYS A 91 9.840 -10.351 -0.895 1.00 2.18 N ATOM 0 H LYS A 91 6.735 -5.659 -5.236 1.00 0.61 H new ATOM 0 HA LYS A 91 5.585 -8.045 -5.543 1.00 0.56 H new ATOM 0 HB2 LYS A 91 5.636 -9.057 -3.221 1.00 0.59 H new ATOM 0 HB3 LYS A 91 7.034 -9.330 -4.242 1.00 0.59 H new ATOM 0 HG2 LYS A 91 7.632 -6.946 -2.837 1.00 1.11 H new ATOM 0 HG3 LYS A 91 6.863 -7.977 -1.648 1.00 1.11 H new ATOM 0 HD2 LYS A 91 9.001 -9.204 -3.382 1.00 1.42 H new ATOM 0 HD3 LYS A 91 9.508 -8.089 -2.129 1.00 1.42 H new ATOM 0 HE2 LYS A 91 7.950 -9.485 -0.542 1.00 1.69 H new ATOM 0 HE3 LYS A 91 7.971 -10.695 -1.809 1.00 1.69 H new ATOM 0 HZ1 LYS A 91 9.711 -11.250 -0.389 1.00 2.18 H new ATOM 0 HZ2 LYS A 91 10.478 -10.497 -1.703 1.00 2.18 H new ATOM 0 HZ3 LYS A 91 10.254 -9.648 -0.250 1.00 2.18 H new ATOM 1424 N THR A 92 5.083 -5.814 -3.097 1.00 0.40 N ATOM 1425 CA THR A 92 4.010 -5.043 -2.466 1.00 0.34 C ATOM 1426 C THR A 92 3.234 -4.259 -3.509 1.00 0.42 C ATOM 1427 O THR A 92 2.007 -4.244 -3.509 1.00 0.48 O ATOM 1428 CB THR A 92 4.596 -4.078 -1.439 1.00 0.26 C ATOM 1429 OG1 THR A 92 5.562 -4.775 -0.697 1.00 0.26 O ATOM 1430 CG2 THR A 92 3.529 -3.538 -0.486 1.00 0.28 C ATOM 0 H THR A 92 6.014 -5.620 -2.730 1.00 0.40 H new ATOM 0 HA THR A 92 3.333 -5.738 -1.969 1.00 0.34 H new ATOM 0 HB THR A 92 5.028 -3.226 -1.965 1.00 0.26 H new ATOM 0 HG1 THR A 92 5.149 -5.148 0.109 1.00 0.26 H new ATOM 0 HG21 THR A 92 3.990 -2.855 0.228 1.00 0.28 H new ATOM 0 HG22 THR A 92 2.767 -3.006 -1.056 1.00 0.28 H new ATOM 0 HG23 THR A 92 3.068 -4.367 0.051 1.00 0.28 H new ATOM 1438 N PHE A 93 3.955 -3.629 -4.434 1.00 0.45 N ATOM 1439 CA PHE A 93 3.292 -2.929 -5.523 1.00 0.53 C ATOM 1440 C PHE A 93 2.393 -3.870 -6.294 1.00 0.58 C ATOM 1441 O PHE A 93 1.232 -3.570 -6.565 1.00 0.62 O ATOM 1442 CB PHE A 93 4.345 -2.354 -6.461 1.00 0.56 C ATOM 1443 CG PHE A 93 3.840 -1.224 -7.329 1.00 0.74 C ATOM 1444 CD1 PHE A 93 3.129 -1.493 -8.514 1.00 1.55 C ATOM 1445 CD2 PHE A 93 4.117 0.104 -6.967 1.00 1.88 C ATOM 1446 CE1 PHE A 93 2.700 -0.433 -9.332 1.00 1.65 C ATOM 1447 CE2 PHE A 93 3.689 1.160 -7.782 1.00 2.01 C ATOM 1448 CZ PHE A 93 2.980 0.894 -8.966 1.00 1.17 C ATOM 0 H PHE A 93 4.974 -3.590 -4.450 1.00 0.45 H new ATOM 0 HA PHE A 93 2.681 -2.128 -5.107 1.00 0.53 H new ATOM 0 HB2 PHE A 93 5.188 -1.996 -5.870 1.00 0.56 H new ATOM 0 HB3 PHE A 93 4.721 -3.151 -7.102 1.00 0.56 H new ATOM 0 HD1 PHE A 93 2.913 -2.513 -8.795 1.00 1.55 H new ATOM 0 HD2 PHE A 93 4.661 0.312 -6.058 1.00 1.88 H new ATOM 0 HE1 PHE A 93 2.155 -0.639 -10.242 1.00 1.65 H new ATOM 0 HE2 PHE A 93 3.904 2.180 -7.500 1.00 2.01 H new ATOM 0 HZ PHE A 93 2.651 1.709 -9.594 1.00 1.17 H new ATOM 1458 N GLN A 94 2.958 -5.018 -6.650 1.00 0.59 N ATOM 1459 CA GLN A 94 2.238 -6.014 -7.407 1.00 0.66 C ATOM 1460 C GLN A 94 0.996 -6.485 -6.645 1.00 0.59 C ATOM 1461 O GLN A 94 0.021 -6.873 -7.271 1.00 0.59 O ATOM 1462 CB GLN A 94 3.158 -7.192 -7.756 1.00 0.72 C ATOM 1463 CG GLN A 94 2.691 -7.842 -9.064 1.00 1.16 C ATOM 1464 CD GLN A 94 3.410 -9.156 -9.347 1.00 1.21 C ATOM 1465 OE1 GLN A 94 4.448 -9.455 -8.768 1.00 1.24 O ATOM 1466 NE2 GLN A 94 2.870 -9.969 -10.244 1.00 1.64 N ATOM 0 H GLN A 94 3.918 -5.275 -6.421 1.00 0.59 H new ATOM 0 HA GLN A 94 1.901 -5.562 -8.340 1.00 0.66 H new ATOM 0 HB2 GLN A 94 4.186 -6.845 -7.858 1.00 0.72 H new ATOM 0 HB3 GLN A 94 3.147 -7.926 -6.950 1.00 0.72 H new ATOM 0 HG2 GLN A 94 1.617 -8.022 -9.014 1.00 1.16 H new ATOM 0 HG3 GLN A 94 2.861 -7.152 -9.891 1.00 1.16 H new ATOM 0 HE21 GLN A 94 2.006 -9.705 -10.717 1.00 1.64 H new ATOM 0 HE22 GLN A 94 3.319 -10.859 -10.461 1.00 1.64 H new ATOM 1475 N PHE A 95 1.019 -6.452 -5.308 1.00 0.55 N ATOM 1476 CA PHE A 95 -0.057 -6.942 -4.457 1.00 0.51 C ATOM 1477 C PHE A 95 -1.310 -6.114 -4.710 1.00 0.52 C ATOM 1478 O PHE A 95 -2.364 -6.648 -5.051 1.00 0.56 O ATOM 1479 CB PHE A 95 0.397 -6.857 -2.989 1.00 0.53 C ATOM 1480 CG PHE A 95 -0.437 -7.586 -1.953 1.00 0.66 C ATOM 1481 CD1 PHE A 95 -1.785 -7.244 -1.731 1.00 0.70 C ATOM 1482 CD2 PHE A 95 0.185 -8.528 -1.113 1.00 0.90 C ATOM 1483 CE1 PHE A 95 -2.508 -7.858 -0.693 1.00 0.91 C ATOM 1484 CE2 PHE A 95 -0.528 -9.117 -0.056 1.00 1.12 C ATOM 1485 CZ PHE A 95 -1.879 -8.791 0.149 1.00 1.10 C ATOM 0 H PHE A 95 1.807 -6.074 -4.781 1.00 0.55 H new ATOM 0 HA PHE A 95 -0.292 -7.982 -4.683 1.00 0.51 H new ATOM 0 HB2 PHE A 95 1.416 -7.240 -2.930 1.00 0.53 H new ATOM 0 HB3 PHE A 95 0.435 -5.804 -2.709 1.00 0.53 H new ATOM 0 HD1 PHE A 95 -2.265 -6.508 -2.360 1.00 0.70 H new ATOM 0 HD2 PHE A 95 1.217 -8.800 -1.282 1.00 0.90 H new ATOM 0 HE1 PHE A 95 -3.549 -7.612 -0.542 1.00 0.91 H new ATOM 0 HE2 PHE A 95 -0.037 -9.821 0.600 1.00 1.12 H new ATOM 0 HZ PHE A 95 -2.433 -9.256 0.951 1.00 1.10 H new ATOM 1495 N ILE A 96 -1.203 -4.796 -4.530 1.00 0.53 N ATOM 1496 CA ILE A 96 -2.314 -3.900 -4.802 1.00 0.59 C ATOM 1497 C ILE A 96 -2.693 -4.032 -6.273 1.00 0.61 C ATOM 1498 O ILE A 96 -3.874 -4.082 -6.593 1.00 0.67 O ATOM 1499 CB ILE A 96 -1.967 -2.450 -4.416 1.00 0.66 C ATOM 1500 CG1 ILE A 96 -1.941 -2.254 -2.889 1.00 0.84 C ATOM 1501 CG2 ILE A 96 -3.022 -1.476 -4.936 1.00 0.70 C ATOM 1502 CD1 ILE A 96 -0.589 -2.594 -2.283 1.00 0.77 C ATOM 0 H ILE A 96 -0.358 -4.332 -4.198 1.00 0.53 H new ATOM 0 HA ILE A 96 -3.173 -4.176 -4.191 1.00 0.59 H new ATOM 0 HB ILE A 96 -0.987 -2.258 -4.853 1.00 0.66 H new ATOM 0 HG12 ILE A 96 -2.191 -1.219 -2.654 1.00 0.84 H new ATOM 0 HG13 ILE A 96 -2.708 -2.879 -2.432 1.00 0.84 H new ATOM 0 HG21 ILE A 96 -2.752 -0.460 -4.649 1.00 0.70 H new ATOM 0 HG22 ILE A 96 -3.076 -1.544 -6.023 1.00 0.70 H new ATOM 0 HG23 ILE A 96 -3.992 -1.728 -4.508 1.00 0.70 H new ATOM 0 HD11 ILE A 96 -0.624 -2.439 -1.205 1.00 0.77 H new ATOM 0 HD12 ILE A 96 -0.348 -3.636 -2.492 1.00 0.77 H new ATOM 0 HD13 ILE A 96 0.176 -1.951 -2.717 1.00 0.77 H new ATOM 1514 N ASN A 97 -1.704 -4.092 -7.169 1.00 0.62 N ATOM 1515 CA ASN A 97 -1.972 -4.173 -8.602 1.00 0.69 C ATOM 1516 C ASN A 97 -2.853 -5.385 -8.945 1.00 0.73 C ATOM 1517 O ASN A 97 -3.708 -5.309 -9.822 1.00 0.85 O ATOM 1518 CB ASN A 97 -0.641 -4.199 -9.368 1.00 0.71 C ATOM 1519 CG ASN A 97 -0.757 -3.593 -10.762 1.00 0.86 C ATOM 1520 OD1 ASN A 97 -1.835 -3.309 -11.262 1.00 1.61 O ATOM 1521 ND2 ASN A 97 0.374 -3.330 -11.404 1.00 1.90 N ATOM 0 H ASN A 97 -0.714 -4.086 -6.925 1.00 0.62 H new ATOM 0 HA ASN A 97 -2.534 -3.290 -8.908 1.00 0.69 H new ATOM 0 HB2 ASN A 97 0.112 -3.653 -8.800 1.00 0.71 H new ATOM 0 HB3 ASN A 97 -0.293 -5.229 -9.451 1.00 0.71 H new ATOM 0 HD21 ASN A 97 0.348 -2.887 -12.323 1.00 1.90 H new ATOM 0 HD22 ASN A 97 1.269 -3.571 -10.979 1.00 1.90 H new ATOM 1528 N ASP A 98 -2.651 -6.502 -8.238 1.00 0.66 N ATOM 1529 CA ASP A 98 -3.442 -7.726 -8.353 1.00 0.70 C ATOM 1530 C ASP A 98 -4.906 -7.415 -8.045 1.00 0.75 C ATOM 1531 O ASP A 98 -5.816 -7.780 -8.788 1.00 0.85 O ATOM 1532 CB ASP A 98 -2.909 -8.782 -7.362 1.00 0.71 C ATOM 1533 CG ASP A 98 -2.745 -10.166 -7.985 1.00 0.89 C ATOM 1534 OD1 ASP A 98 -1.632 -10.438 -8.492 1.00 2.13 O ATOM 1535 OD2 ASP A 98 -3.707 -10.958 -7.895 1.00 1.70 O ATOM 0 H ASP A 98 -1.905 -6.578 -7.546 1.00 0.66 H new ATOM 0 HA ASP A 98 -3.363 -8.118 -9.367 1.00 0.70 H new ATOM 0 HB2 ASP A 98 -1.947 -8.451 -6.971 1.00 0.71 H new ATOM 0 HB3 ASP A 98 -3.591 -8.851 -6.514 1.00 0.71 H new