USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=12 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= -0.323 X(o=-0.32,f=-0.58) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -1.49 F(o=-2!,f=-1.5) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0.41 (180deg=0.41) USER MOD Single : A 53 SER OG : rot -52:sc= 0.322 USER MOD Single : A 54 ASN : amide:sc= 0.278 K(o=0.28,f=-2.3!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.248 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 -62:sc= 0.884 USER MOD Single : A 62 ASN : amide:sc= -0.152 K(o=-0.15,f=-1.6) USER MOD Single : A 74 MET CE :methyl 164:sc= -0.054 (180deg=-0.936) USER MOD Single : A 75 HIS : no HE2:sc= -2.2 K(o=-2.2,f=-5.5!) USER MOD Single : A 76 SER OG : rot 37:sc= 0.258 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0569 USER MOD Single : A 79 HIS : no HD1:sc= -0.12 X(o=-0.12,f=0.0017) USER MOD Single : A 84 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00699) 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 K(o=0,f=-0.67) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 THR OG1 : rot -99:sc= -1.13 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 97 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.206 11.593 1.660 1.00 0.46 N ATOM 184 CA PHE A 14 -7.477 11.088 1.157 1.00 0.49 C ATOM 185 C PHE A 14 -7.286 9.750 0.464 1.00 0.44 C ATOM 186 O PHE A 14 -7.998 8.794 0.745 1.00 0.51 O ATOM 187 CB PHE A 14 -8.127 12.110 0.209 1.00 0.56 C ATOM 188 CG PHE A 14 -9.606 11.888 -0.023 1.00 0.87 C ATOM 189 CD1 PHE A 14 -10.050 10.846 -0.860 1.00 2.25 C ATOM 190 CD2 PHE A 14 -10.545 12.737 0.595 1.00 1.79 C ATOM 191 CE1 PHE A 14 -11.427 10.641 -1.057 1.00 2.67 C ATOM 192 CE2 PHE A 14 -11.921 12.527 0.399 1.00 2.04 C ATOM 193 CZ PHE A 14 -12.361 11.477 -0.424 1.00 1.94 C ATOM 0 HA PHE A 14 -8.147 10.937 2.004 1.00 0.49 H new ATOM 0 HB2 PHE A 14 -7.981 13.111 0.616 1.00 0.56 H new ATOM 0 HB3 PHE A 14 -7.611 12.078 -0.751 1.00 0.56 H new ATOM 0 HD1 PHE A 14 -9.333 10.204 -1.350 1.00 2.25 H new ATOM 0 HD2 PHE A 14 -10.207 13.550 1.220 1.00 1.79 H new ATOM 0 HE1 PHE A 14 -11.767 9.839 -1.696 1.00 2.67 H new ATOM 0 HE2 PHE A 14 -12.640 13.173 0.881 1.00 2.04 H new ATOM 0 HZ PHE A 14 -13.418 11.313 -0.570 1.00 1.94 H new ATOM 203 N ILE A 15 -6.316 9.673 -0.443 1.00 0.36 N ATOM 204 CA ILE A 15 -6.013 8.443 -1.162 1.00 0.37 C ATOM 205 C ILE A 15 -5.394 7.370 -0.258 1.00 0.34 C ATOM 206 O ILE A 15 -5.607 6.187 -0.512 1.00 0.38 O ATOM 207 CB ILE A 15 -5.108 8.733 -2.357 1.00 0.36 C ATOM 208 CG1 ILE A 15 -3.747 9.216 -1.839 1.00 0.29 C ATOM 209 CG2 ILE A 15 -5.794 9.712 -3.315 1.00 0.44 C ATOM 210 CD1 ILE A 15 -3.055 10.248 -2.702 1.00 0.39 C ATOM 0 H ILE A 15 -5.720 10.460 -0.699 1.00 0.36 H new ATOM 0 HA ILE A 15 -6.960 8.041 -1.523 1.00 0.37 H new ATOM 0 HB ILE A 15 -4.927 7.831 -2.941 1.00 0.36 H new ATOM 0 HG12 ILE A 15 -3.884 9.634 -0.842 1.00 0.29 H new ATOM 0 HG13 ILE A 15 -3.089 8.353 -1.736 1.00 0.29 H new ATOM 0 HG21 ILE A 15 -5.139 9.911 -4.163 1.00 0.44 H new ATOM 0 HG22 ILE A 15 -6.728 9.278 -3.672 1.00 0.44 H new ATOM 0 HG23 ILE A 15 -6.004 10.645 -2.792 1.00 0.44 H new ATOM 0 HD11 ILE A 15 -2.103 10.522 -2.248 1.00 0.39 H new ATOM 0 HD12 ILE A 15 -2.878 9.833 -3.694 1.00 0.39 H new ATOM 0 HD13 ILE A 15 -3.685 11.133 -2.786 1.00 0.39 H new ATOM 222 N HIS A 16 -4.608 7.750 0.758 1.00 0.30 N ATOM 223 CA HIS A 16 -4.058 6.794 1.713 1.00 0.32 C ATOM 224 C HIS A 16 -5.241 6.097 2.389 1.00 0.42 C ATOM 225 O HIS A 16 -5.394 4.878 2.301 1.00 0.39 O ATOM 226 CB HIS A 16 -3.128 7.498 2.729 1.00 0.36 C ATOM 227 CG HIS A 16 -2.624 6.666 3.896 1.00 0.38 C ATOM 228 ND1 HIS A 16 -1.320 6.256 4.115 1.00 0.48 N ATOM 229 CD2 HIS A 16 -3.330 6.386 5.037 1.00 0.64 C ATOM 230 CE1 HIS A 16 -1.245 5.736 5.359 1.00 0.47 C ATOM 231 NE2 HIS A 16 -2.458 5.803 5.940 1.00 0.61 N ATOM 0 H HIS A 16 -4.341 8.718 0.935 1.00 0.30 H new ATOM 0 HA HIS A 16 -3.437 6.053 1.210 1.00 0.32 H new ATOM 0 HB2 HIS A 16 -2.263 7.881 2.187 1.00 0.36 H new ATOM 0 HB3 HIS A 16 -3.659 8.361 3.132 1.00 0.36 H new ATOM 0 HD2 HIS A 16 -4.379 6.585 5.202 1.00 0.64 H new ATOM 0 HE1 HIS A 16 -0.354 5.331 5.815 1.00 0.47 H new ATOM 0 HE2 HIS A 16 -2.693 5.481 6.879 1.00 0.61 H new ATOM 240 N GLU A 17 -6.108 6.881 3.034 1.00 0.54 N ATOM 241 CA GLU A 17 -7.325 6.401 3.674 1.00 0.62 C ATOM 242 C GLU A 17 -8.144 5.550 2.704 1.00 0.65 C ATOM 243 O GLU A 17 -8.608 4.482 3.089 1.00 0.71 O ATOM 244 CB GLU A 17 -8.169 7.563 4.221 1.00 0.64 C ATOM 245 CG GLU A 17 -7.610 8.151 5.523 1.00 0.73 C ATOM 246 CD GLU A 17 -6.508 9.185 5.293 1.00 2.26 C ATOM 247 OE1 GLU A 17 -6.852 10.386 5.169 1.00 2.66 O ATOM 248 OE2 GLU A 17 -5.334 8.749 5.249 1.00 4.04 O ATOM 0 H GLU A 17 -5.976 7.888 3.125 1.00 0.54 H new ATOM 0 HA GLU A 17 -7.031 5.779 4.519 1.00 0.62 H new ATOM 0 HB2 GLU A 17 -8.225 8.350 3.468 1.00 0.64 H new ATOM 0 HB3 GLU A 17 -9.187 7.215 4.394 1.00 0.64 H new ATOM 0 HG2 GLU A 17 -8.422 8.614 6.083 1.00 0.73 H new ATOM 0 HG3 GLU A 17 -7.218 7.343 6.140 1.00 0.73 H new ATOM 255 N PHE A 18 -8.303 5.994 1.454 1.00 0.63 N ATOM 256 CA PHE A 18 -9.059 5.276 0.432 1.00 0.69 C ATOM 257 C PHE A 18 -8.525 3.862 0.307 1.00 0.62 C ATOM 258 O PHE A 18 -9.305 2.924 0.423 1.00 0.73 O ATOM 259 CB PHE A 18 -9.021 6.029 -0.913 1.00 0.73 C ATOM 260 CG PHE A 18 -10.250 5.899 -1.802 1.00 0.85 C ATOM 261 CD1 PHE A 18 -10.919 4.670 -1.969 1.00 2.35 C ATOM 262 CD2 PHE A 18 -10.731 7.038 -2.475 1.00 1.89 C ATOM 263 CE1 PHE A 18 -12.065 4.591 -2.782 1.00 2.61 C ATOM 264 CE2 PHE A 18 -11.875 6.959 -3.288 1.00 1.98 C ATOM 265 CZ PHE A 18 -12.547 5.735 -3.439 1.00 1.54 C ATOM 0 H PHE A 18 -7.905 6.873 1.123 1.00 0.63 H new ATOM 0 HA PHE A 18 -10.106 5.220 0.730 1.00 0.69 H new ATOM 0 HB2 PHE A 18 -8.860 7.087 -0.707 1.00 0.73 H new ATOM 0 HB3 PHE A 18 -8.155 5.679 -1.475 1.00 0.73 H new ATOM 0 HD1 PHE A 18 -10.551 3.785 -1.471 1.00 2.35 H new ATOM 0 HD2 PHE A 18 -10.216 7.981 -2.366 1.00 1.89 H new ATOM 0 HE1 PHE A 18 -12.576 3.647 -2.901 1.00 2.61 H new ATOM 0 HE2 PHE A 18 -12.237 7.840 -3.797 1.00 1.98 H new ATOM 0 HZ PHE A 18 -13.430 5.674 -4.057 1.00 1.54 H new ATOM 275 N GLY A 19 -7.213 3.693 0.123 1.00 0.48 N ATOM 276 CA GLY A 19 -6.579 2.383 0.108 1.00 0.43 C ATOM 277 C GLY A 19 -7.073 1.529 1.270 1.00 0.41 C ATOM 278 O GLY A 19 -7.504 0.394 1.083 1.00 0.40 O ATOM 0 H GLY A 19 -6.563 4.466 -0.020 1.00 0.48 H new ATOM 0 HA2 GLY A 19 -6.794 1.881 -0.835 1.00 0.43 H new ATOM 0 HA3 GLY A 19 -5.497 2.497 0.169 1.00 0.43 H new ATOM 282 N HIS A 20 -7.063 2.091 2.479 1.00 0.45 N ATOM 283 CA HIS A 20 -7.526 1.381 3.658 1.00 0.50 C ATOM 284 C HIS A 20 -8.983 0.950 3.512 1.00 0.54 C ATOM 285 O HIS A 20 -9.315 -0.192 3.811 1.00 0.55 O ATOM 286 CB HIS A 20 -7.307 2.255 4.904 1.00 0.62 C ATOM 287 CG HIS A 20 -7.126 1.466 6.173 1.00 0.68 C ATOM 288 ND1 HIS A 20 -7.922 0.442 6.601 1.00 0.68 N flip ATOM 289 CD2 HIS A 20 -6.120 1.652 7.103 1.00 1.68 C flip ATOM 290 CE1 HIS A 20 -7.403 0.010 7.805 1.00 0.95 C flip ATOM 291 NE2 HIS A 20 -6.315 0.757 8.089 1.00 1.83 N flip ATOM 0 H HIS A 20 -6.737 3.040 2.662 1.00 0.45 H new ATOM 0 HA HIS A 20 -6.944 0.467 3.773 1.00 0.50 H new ATOM 0 HB2 HIS A 20 -6.429 2.881 4.748 1.00 0.62 H new ATOM 0 HB3 HIS A 20 -8.159 2.925 5.021 1.00 0.62 H new ATOM 0 HD2 HIS A 20 -5.325 2.381 7.048 1.00 1.68 H new ATOM 0 HE1 HIS A 20 -7.799 -0.788 8.415 1.00 0.95 H new ATOM 0 HE2 HIS A 20 -5.732 0.659 8.920 1.00 1.83 H new ATOM 300 N ALA A 21 -9.868 1.842 3.073 1.00 0.62 N ATOM 301 CA ALA A 21 -11.266 1.498 2.876 1.00 0.70 C ATOM 302 C ALA A 21 -11.402 0.387 1.831 1.00 0.66 C ATOM 303 O ALA A 21 -12.293 -0.453 1.928 1.00 0.73 O ATOM 304 CB ALA A 21 -12.056 2.747 2.477 1.00 0.82 C ATOM 0 H ALA A 21 -9.637 2.810 2.848 1.00 0.62 H new ATOM 0 HA ALA A 21 -11.679 1.119 3.811 1.00 0.70 H new ATOM 0 HB1 ALA A 21 -13.103 2.484 2.330 1.00 0.82 H new ATOM 0 HB2 ALA A 21 -11.977 3.495 3.266 1.00 0.82 H new ATOM 0 HB3 ALA A 21 -11.651 3.153 1.550 1.00 0.82 H new ATOM 310 N VAL A 22 -10.518 0.346 0.832 1.00 0.58 N ATOM 311 CA VAL A 22 -10.594 -0.721 -0.161 1.00 0.58 C ATOM 312 C VAL A 22 -10.253 -2.058 0.472 1.00 0.48 C ATOM 313 O VAL A 22 -10.851 -3.076 0.132 1.00 0.51 O ATOM 314 CB VAL A 22 -9.708 -0.436 -1.388 1.00 0.66 C ATOM 315 CG1 VAL A 22 -9.902 -1.515 -2.462 1.00 0.80 C ATOM 316 CG2 VAL A 22 -10.007 0.947 -1.984 1.00 0.93 C ATOM 0 H VAL A 22 -9.764 1.018 0.692 1.00 0.58 H new ATOM 0 HA VAL A 22 -11.621 -0.764 -0.523 1.00 0.58 H new ATOM 0 HB VAL A 22 -8.671 -0.451 -1.051 1.00 0.66 H new ATOM 0 HG11 VAL A 22 -9.267 -1.293 -3.319 1.00 0.80 H new ATOM 0 HG12 VAL A 22 -9.632 -2.489 -2.053 1.00 0.80 H new ATOM 0 HG13 VAL A 22 -10.945 -1.531 -2.778 1.00 0.80 H new ATOM 0 HG21 VAL A 22 -9.365 1.117 -2.848 1.00 0.93 H new ATOM 0 HG22 VAL A 22 -11.051 0.992 -2.293 1.00 0.93 H new ATOM 0 HG23 VAL A 22 -9.817 1.715 -1.234 1.00 0.93 H new ATOM 326 N ASP A 23 -9.324 -2.055 1.421 1.00 0.43 N ATOM 327 CA ASP A 23 -8.960 -3.254 2.153 1.00 0.43 C ATOM 328 C ASP A 23 -10.170 -3.837 2.886 1.00 0.43 C ATOM 329 O ASP A 23 -10.279 -5.044 3.086 1.00 0.53 O ATOM 330 CB ASP A 23 -7.828 -2.905 3.129 1.00 0.49 C ATOM 331 CG ASP A 23 -6.849 -4.051 3.354 1.00 0.72 C ATOM 332 OD1 ASP A 23 -6.925 -5.057 2.614 1.00 1.64 O ATOM 333 OD2 ASP A 23 -6.027 -3.892 4.284 1.00 1.90 O ATOM 0 H ASP A 23 -8.806 -1.222 1.701 1.00 0.43 H new ATOM 0 HA ASP A 23 -8.614 -4.019 1.458 1.00 0.43 H new ATOM 0 HB2 ASP A 23 -7.283 -2.041 2.748 1.00 0.49 H new ATOM 0 HB3 ASP A 23 -8.260 -2.613 4.086 1.00 0.49 H new ATOM 692 N ASP A 46 3.959 -11.419 5.884 1.00 0.87 N ATOM 693 CA ASP A 46 5.072 -11.803 5.007 1.00 0.62 C ATOM 694 C ASP A 46 5.604 -10.559 4.301 1.00 0.51 C ATOM 695 O ASP A 46 6.671 -10.051 4.634 1.00 0.49 O ATOM 696 CB ASP A 46 4.635 -12.861 3.982 1.00 0.85 C ATOM 697 CG ASP A 46 5.799 -13.244 3.063 1.00 1.10 C ATOM 698 OD1 ASP A 46 6.528 -14.191 3.426 1.00 1.90 O ATOM 699 OD2 ASP A 46 5.937 -12.585 2.007 1.00 2.20 O ATOM 0 HA ASP A 46 5.862 -12.245 5.613 1.00 0.62 H new ATOM 0 HB2 ASP A 46 4.269 -13.747 4.501 1.00 0.85 H new ATOM 0 HB3 ASP A 46 3.807 -12.476 3.386 1.00 0.85 H new ATOM 704 N ILE A 47 4.799 -10.015 3.389 1.00 0.51 N ATOM 705 CA ILE A 47 5.087 -8.809 2.622 1.00 0.45 C ATOM 706 C ILE A 47 5.413 -7.672 3.603 1.00 0.44 C ATOM 707 O ILE A 47 6.419 -6.977 3.502 1.00 0.44 O ATOM 708 CB ILE A 47 3.857 -8.505 1.734 1.00 0.46 C ATOM 709 CG1 ILE A 47 3.474 -9.648 0.773 1.00 0.52 C ATOM 710 CG2 ILE A 47 4.041 -7.194 0.973 1.00 0.49 C ATOM 711 CD1 ILE A 47 4.137 -9.531 -0.594 1.00 0.49 C ATOM 0 H ILE A 47 3.892 -10.421 3.157 1.00 0.51 H new ATOM 0 HA ILE A 47 5.951 -8.930 1.968 1.00 0.45 H new ATOM 0 HB ILE A 47 3.018 -8.405 2.423 1.00 0.46 H new ATOM 0 HG12 ILE A 47 3.751 -10.601 1.224 1.00 0.52 H new ATOM 0 HG13 ILE A 47 2.392 -9.659 0.645 1.00 0.52 H new ATOM 0 HG21 ILE A 47 3.162 -7.005 0.357 1.00 0.49 H new ATOM 0 HG22 ILE A 47 4.170 -6.377 1.682 1.00 0.49 H new ATOM 0 HG23 ILE A 47 4.923 -7.264 0.336 1.00 0.49 H new ATOM 0 HD11 ILE A 47 3.826 -10.366 -1.222 1.00 0.49 H new ATOM 0 HD12 ILE A 47 3.840 -8.593 -1.063 1.00 0.49 H new ATOM 0 HD13 ILE A 47 5.220 -9.550 -0.476 1.00 0.49 H new ATOM 723 N PHE A 48 4.559 -7.486 4.607 1.00 0.49 N ATOM 724 CA PHE A 48 4.772 -6.480 5.633 1.00 0.51 C ATOM 725 C PHE A 48 6.069 -6.675 6.416 1.00 0.51 C ATOM 726 O PHE A 48 6.594 -5.723 6.982 1.00 0.52 O ATOM 727 CB PHE A 48 3.576 -6.518 6.574 1.00 0.62 C ATOM 728 CG PHE A 48 3.712 -5.624 7.786 1.00 0.64 C ATOM 729 CD1 PHE A 48 3.902 -4.248 7.607 1.00 0.52 C ATOM 730 CD2 PHE A 48 3.707 -6.168 9.082 1.00 0.80 C ATOM 731 CE1 PHE A 48 4.103 -3.419 8.716 1.00 0.56 C ATOM 732 CE2 PHE A 48 3.830 -5.324 10.201 1.00 0.82 C ATOM 733 CZ PHE A 48 4.054 -3.948 10.016 1.00 0.71 C ATOM 0 H PHE A 48 3.704 -8.029 4.728 1.00 0.49 H new ATOM 0 HA PHE A 48 4.868 -5.510 5.146 1.00 0.51 H new ATOM 0 HB2 PHE A 48 2.683 -6.227 6.020 1.00 0.62 H new ATOM 0 HB3 PHE A 48 3.424 -7.544 6.909 1.00 0.62 H new ATOM 0 HD1 PHE A 48 3.893 -3.827 6.613 1.00 0.52 H new ATOM 0 HD2 PHE A 48 3.609 -7.235 9.219 1.00 0.80 H new ATOM 0 HE1 PHE A 48 4.297 -2.366 8.572 1.00 0.56 H new ATOM 0 HE2 PHE A 48 3.753 -5.731 11.198 1.00 0.82 H new ATOM 0 HZ PHE A 48 4.188 -3.301 10.870 1.00 0.71 H new ATOM 743 N LYS A 49 6.597 -7.891 6.527 1.00 0.55 N ATOM 744 CA LYS A 49 7.825 -8.049 7.287 1.00 0.62 C ATOM 745 C LYS A 49 8.997 -7.425 6.555 1.00 0.58 C ATOM 746 O LYS A 49 9.781 -6.717 7.179 1.00 0.67 O ATOM 747 CB LYS A 49 8.098 -9.522 7.609 1.00 0.69 C ATOM 748 CG LYS A 49 7.058 -10.098 8.573 1.00 0.69 C ATOM 749 CD LYS A 49 7.087 -9.382 9.932 1.00 1.51 C ATOM 750 CE LYS A 49 6.110 -8.197 9.986 1.00 1.15 C ATOM 751 NZ LYS A 49 6.314 -7.371 11.192 1.00 1.25 N ATOM 0 H LYS A 49 6.213 -8.744 6.120 1.00 0.55 H new ATOM 0 HA LYS A 49 7.699 -7.524 8.234 1.00 0.62 H new ATOM 0 HB2 LYS A 49 8.097 -10.102 6.686 1.00 0.69 H new ATOM 0 HB3 LYS A 49 9.092 -9.620 8.046 1.00 0.69 H new ATOM 0 HG2 LYS A 49 6.064 -10.006 8.134 1.00 0.69 H new ATOM 0 HG3 LYS A 49 7.246 -11.162 8.718 1.00 0.69 H new ATOM 0 HD2 LYS A 49 6.837 -10.092 10.720 1.00 1.51 H new ATOM 0 HD3 LYS A 49 8.098 -9.026 10.132 1.00 1.51 H new ATOM 0 HE2 LYS A 49 6.238 -7.580 9.097 1.00 1.15 H new ATOM 0 HE3 LYS A 49 5.086 -8.570 9.970 1.00 1.15 H new ATOM 0 HZ1 LYS A 49 5.636 -6.582 11.191 1.00 1.25 H new ATOM 0 HZ2 LYS A 49 6.167 -7.954 12.041 1.00 1.25 H new ATOM 0 HZ3 LYS A 49 7.283 -6.994 11.195 1.00 1.25 H new ATOM 765 N GLU A 50 9.141 -7.720 5.267 1.00 0.49 N ATOM 766 CA GLU A 50 10.311 -7.276 4.529 1.00 0.53 C ATOM 767 C GLU A 50 10.047 -5.873 3.970 1.00 0.53 C ATOM 768 O GLU A 50 10.774 -4.924 4.257 1.00 0.71 O ATOM 769 CB GLU A 50 10.632 -8.325 3.453 1.00 0.52 C ATOM 770 CG GLU A 50 12.096 -8.281 3.003 1.00 1.36 C ATOM 771 CD GLU A 50 13.023 -8.860 4.076 1.00 1.36 C ATOM 772 OE1 GLU A 50 13.410 -8.088 4.981 1.00 1.99 O ATOM 773 OE2 GLU A 50 13.322 -10.072 3.986 1.00 2.11 O ATOM 0 H GLU A 50 8.469 -8.258 4.721 1.00 0.49 H new ATOM 0 HA GLU A 50 11.191 -7.192 5.167 1.00 0.53 H new ATOM 0 HB2 GLU A 50 10.405 -9.318 3.840 1.00 0.52 H new ATOM 0 HB3 GLU A 50 9.986 -8.164 2.590 1.00 0.52 H new ATOM 0 HG2 GLU A 50 12.212 -8.844 2.077 1.00 1.36 H new ATOM 0 HG3 GLU A 50 12.382 -7.251 2.788 1.00 1.36 H new ATOM 780 N GLU A 51 8.979 -5.709 3.187 1.00 0.37 N ATOM 781 CA GLU A 51 8.690 -4.437 2.537 1.00 0.31 C ATOM 782 C GLU A 51 8.099 -3.427 3.522 1.00 0.29 C ATOM 783 O GLU A 51 8.354 -2.224 3.407 1.00 0.30 O ATOM 784 CB GLU A 51 7.768 -4.644 1.336 1.00 0.31 C ATOM 785 CG GLU A 51 8.505 -5.369 0.204 1.00 0.77 C ATOM 786 CD GLU A 51 8.741 -6.849 0.472 1.00 1.10 C ATOM 787 OE1 GLU A 51 7.776 -7.523 0.894 1.00 2.80 O ATOM 788 OE2 GLU A 51 9.860 -7.322 0.176 1.00 1.82 O ATOM 0 H GLU A 51 8.301 -6.445 2.990 1.00 0.37 H new ATOM 0 HA GLU A 51 9.631 -4.023 2.175 1.00 0.31 H new ATOM 0 HB2 GLU A 51 6.895 -5.223 1.637 1.00 0.31 H new ATOM 0 HB3 GLU A 51 7.404 -3.680 0.981 1.00 0.31 H new ATOM 0 HG2 GLU A 51 7.931 -5.263 -0.717 1.00 0.77 H new ATOM 0 HG3 GLU A 51 9.466 -4.882 0.038 1.00 0.77 H new ATOM 795 N GLY A 52 7.344 -3.890 4.523 1.00 0.30 N ATOM 796 CA GLY A 52 6.854 -3.092 5.637 1.00 0.33 C ATOM 797 C GLY A 52 7.940 -2.650 6.623 1.00 0.35 C ATOM 798 O GLY A 52 7.709 -2.555 7.826 1.00 0.39 O ATOM 0 H GLY A 52 7.050 -4.865 4.576 1.00 0.30 H new ATOM 0 HA2 GLY A 52 6.356 -2.206 5.243 1.00 0.33 H new ATOM 0 HA3 GLY A 52 6.102 -3.667 6.177 1.00 0.33 H new ATOM 802 N SER A 53 9.119 -2.290 6.123 1.00 0.35 N ATOM 803 CA SER A 53 10.021 -1.369 6.783 1.00 0.38 C ATOM 804 C SER A 53 10.881 -0.723 5.699 1.00 0.45 C ATOM 805 O SER A 53 12.107 -0.704 5.804 1.00 0.80 O ATOM 806 CB SER A 53 10.853 -2.123 7.829 1.00 0.46 C ATOM 807 OG SER A 53 11.715 -1.234 8.513 1.00 1.96 O ATOM 0 H SER A 53 9.474 -2.639 5.233 1.00 0.35 H new ATOM 0 HA SER A 53 9.485 -0.587 7.321 1.00 0.38 H new ATOM 0 HB2 SER A 53 10.192 -2.617 8.541 1.00 0.46 H new ATOM 0 HB3 SER A 53 11.438 -2.904 7.343 1.00 0.46 H new ATOM 0 HG SER A 53 12.239 -0.722 7.863 1.00 1.96 H new ATOM 813 N ASN A 54 10.249 -0.217 4.634 1.00 0.32 N ATOM 814 CA ASN A 54 10.979 0.370 3.515 1.00 0.34 C ATOM 815 C ASN A 54 10.247 1.542 2.891 1.00 0.36 C ATOM 816 O ASN A 54 10.843 2.591 2.673 1.00 0.53 O ATOM 817 CB ASN A 54 11.281 -0.700 2.450 1.00 0.42 C ATOM 818 CG ASN A 54 12.777 -0.872 2.254 1.00 0.65 C ATOM 819 OD1 ASN A 54 13.324 -0.541 1.211 1.00 1.18 O ATOM 820 ND2 ASN A 54 13.465 -1.374 3.270 1.00 2.06 N ATOM 0 H ASN A 54 9.235 -0.204 4.528 1.00 0.32 H new ATOM 0 HA ASN A 54 11.916 0.756 3.916 1.00 0.34 H new ATOM 0 HB2 ASN A 54 10.839 -1.650 2.750 1.00 0.42 H new ATOM 0 HB3 ASN A 54 10.818 -0.417 1.505 1.00 0.42 H new ATOM 0 HD21 ASN A 54 14.475 -1.492 3.193 1.00 2.06 H new ATOM 0 HD22 ASN A 54 12.984 -1.642 4.129 1.00 2.06 H new ATOM 827 N LEU A 55 8.965 1.364 2.576 1.00 0.28 N ATOM 828 CA LEU A 55 8.215 2.375 1.835 1.00 0.28 C ATOM 829 C LEU A 55 8.169 3.696 2.602 1.00 0.30 C ATOM 830 O LEU A 55 8.176 4.772 2.007 1.00 0.35 O ATOM 831 CB LEU A 55 6.791 1.882 1.552 1.00 0.25 C ATOM 832 CG LEU A 55 6.715 0.475 0.946 1.00 0.26 C ATOM 833 CD1 LEU A 55 5.289 0.197 0.466 1.00 0.29 C ATOM 834 CD2 LEU A 55 7.695 0.316 -0.213 1.00 0.31 C ATOM 0 H LEU A 55 8.427 0.533 2.821 1.00 0.28 H new ATOM 0 HA LEU A 55 8.727 2.546 0.888 1.00 0.28 H new ATOM 0 HB2 LEU A 55 6.224 1.894 2.483 1.00 0.25 H new ATOM 0 HB3 LEU A 55 6.305 2.583 0.873 1.00 0.25 H new ATOM 0 HG LEU A 55 6.989 -0.244 1.718 1.00 0.26 H new ATOM 0 HD11 LEU A 55 5.238 -0.803 0.036 1.00 0.29 H new ATOM 0 HD12 LEU A 55 4.602 0.265 1.309 1.00 0.29 H new ATOM 0 HD13 LEU A 55 5.010 0.931 -0.290 1.00 0.29 H new ATOM 0 HD21 LEU A 55 7.616 -0.692 -0.620 1.00 0.31 H new ATOM 0 HD22 LEU A 55 7.459 1.041 -0.991 1.00 0.31 H new ATOM 0 HD23 LEU A 55 8.711 0.485 0.144 1.00 0.31 H new ATOM 846 N THR A 56 8.090 3.603 3.929 1.00 0.29 N ATOM 847 CA THR A 56 8.020 4.724 4.859 1.00 0.33 C ATOM 848 C THR A 56 7.898 4.144 6.270 1.00 0.32 C ATOM 849 O THR A 56 7.649 2.948 6.430 1.00 0.30 O ATOM 850 CB THR A 56 6.892 5.715 4.492 1.00 0.36 C ATOM 851 OG1 THR A 56 6.615 6.592 5.570 1.00 0.45 O ATOM 852 CG2 THR A 56 5.575 5.053 4.095 1.00 0.33 C ATOM 0 H THR A 56 8.072 2.701 4.405 1.00 0.29 H new ATOM 0 HA THR A 56 8.926 5.327 4.803 1.00 0.33 H new ATOM 0 HB THR A 56 7.278 6.251 3.625 1.00 0.36 H new ATOM 0 HG1 THR A 56 5.899 7.210 5.313 1.00 0.45 H new ATOM 0 HG21 THR A 56 4.840 5.821 3.854 1.00 0.33 H new ATOM 0 HG22 THR A 56 5.735 4.418 3.224 1.00 0.33 H new ATOM 0 HG23 THR A 56 5.208 4.447 4.923 1.00 0.33 H new ATOM 860 N SER A 57 8.031 4.977 7.305 1.00 0.38 N ATOM 861 CA SER A 57 7.724 4.580 8.670 1.00 0.42 C ATOM 862 C SER A 57 6.269 4.139 8.787 1.00 0.42 C ATOM 863 O SER A 57 5.973 3.222 9.546 1.00 0.44 O ATOM 864 CB SER A 57 8.013 5.732 9.630 1.00 0.50 C ATOM 865 OG SER A 57 9.353 6.144 9.466 1.00 1.04 O ATOM 0 H SER A 57 8.354 5.940 7.215 1.00 0.38 H new ATOM 0 HA SER A 57 8.358 3.735 8.937 1.00 0.42 H new ATOM 0 HB2 SER A 57 7.337 6.564 9.433 1.00 0.50 H new ATOM 0 HB3 SER A 57 7.840 5.417 10.659 1.00 0.50 H new ATOM 0 HG SER A 57 9.545 6.885 10.078 1.00 1.04 H new ATOM 871 N TYR A 58 5.357 4.745 8.014 1.00 0.42 N ATOM 872 CA TYR A 58 3.970 4.287 7.953 1.00 0.46 C ATOM 873 C TYR A 58 3.919 2.839 7.470 1.00 0.55 C ATOM 874 O TYR A 58 3.104 2.052 7.937 1.00 0.96 O ATOM 875 CB TYR A 58 3.134 5.186 7.022 1.00 0.53 C ATOM 876 CG TYR A 58 1.947 5.874 7.670 1.00 0.62 C ATOM 877 CD1 TYR A 58 1.204 5.232 8.679 1.00 0.66 C ATOM 878 CD2 TYR A 58 1.576 7.168 7.251 1.00 0.82 C ATOM 879 CE1 TYR A 58 0.157 5.906 9.320 1.00 0.84 C ATOM 880 CE2 TYR A 58 0.481 7.821 7.846 1.00 1.07 C ATOM 881 CZ TYR A 58 -0.230 7.192 8.892 1.00 1.07 C ATOM 882 OH TYR A 58 -1.300 7.806 9.466 1.00 1.35 O ATOM 0 H TYR A 58 5.559 5.552 7.424 1.00 0.42 H new ATOM 0 HA TYR A 58 3.545 4.346 8.955 1.00 0.46 H new ATOM 0 HB2 TYR A 58 3.788 5.949 6.600 1.00 0.53 H new ATOM 0 HB3 TYR A 58 2.772 4.581 6.191 1.00 0.53 H new ATOM 0 HD1 TYR A 58 1.442 4.217 8.960 1.00 0.66 H new ATOM 0 HD2 TYR A 58 2.135 7.661 6.469 1.00 0.82 H new ATOM 0 HE1 TYR A 58 -0.357 5.438 10.147 1.00 0.84 H new ATOM 0 HE2 TYR A 58 0.185 8.801 7.504 1.00 1.07 H new ATOM 0 HH TYR A 58 -1.430 8.687 9.056 1.00 1.35 H new ATOM 892 N GLY A 59 4.829 2.455 6.580 1.00 0.36 N ATOM 893 CA GLY A 59 4.899 1.100 6.083 1.00 0.38 C ATOM 894 C GLY A 59 5.331 0.123 7.164 1.00 0.39 C ATOM 895 O GLY A 59 5.243 -1.075 6.950 1.00 0.42 O ATOM 0 H GLY A 59 5.534 3.079 6.188 1.00 0.36 H new ATOM 0 HA2 GLY A 59 3.924 0.805 5.695 1.00 0.38 H new ATOM 0 HA3 GLY A 59 5.601 1.054 5.250 1.00 0.38 H new ATOM 899 N ARG A 60 5.778 0.599 8.327 1.00 0.42 N ATOM 900 CA ARG A 60 6.177 -0.249 9.439 1.00 0.42 C ATOM 901 C ARG A 60 5.174 -0.214 10.594 1.00 0.41 C ATOM 902 O ARG A 60 5.337 -0.965 11.551 1.00 0.49 O ATOM 903 CB ARG A 60 7.560 0.213 9.911 1.00 0.45 C ATOM 904 CG ARG A 60 8.288 -0.822 10.781 1.00 0.53 C ATOM 905 CD ARG A 60 9.643 -0.287 11.249 1.00 1.46 C ATOM 906 NE ARG A 60 10.099 -1.005 12.450 1.00 1.41 N ATOM 907 CZ ARG A 60 11.138 -0.646 13.212 1.00 2.29 C ATOM 908 NH1 ARG A 60 11.938 0.345 12.821 1.00 3.50 N ATOM 909 NH2 ARG A 60 11.369 -1.272 14.368 1.00 2.27 N ATOM 0 H ARG A 60 5.872 1.596 8.520 1.00 0.42 H new ATOM 0 HA ARG A 60 6.208 -1.284 9.099 1.00 0.42 H new ATOM 0 HB2 ARG A 60 8.175 0.441 9.040 1.00 0.45 H new ATOM 0 HB3 ARG A 60 7.452 1.139 10.476 1.00 0.45 H new ATOM 0 HG2 ARG A 60 7.673 -1.073 11.646 1.00 0.53 H new ATOM 0 HG3 ARG A 60 8.432 -1.742 10.215 1.00 0.53 H new ATOM 0 HD2 ARG A 60 10.378 -0.398 10.452 1.00 1.46 H new ATOM 0 HD3 ARG A 60 9.564 0.779 11.464 1.00 1.46 H new ATOM 0 HE ARG A 60 9.583 -1.841 12.722 1.00 1.41 H new ATOM 0 HH11 ARG A 60 11.758 0.829 11.941 1.00 3.50 H new ATOM 0 HH12 ARG A 60 12.731 0.620 13.401 1.00 3.50 H new ATOM 0 HH21 ARG A 60 10.753 -2.026 14.672 1.00 2.27 H new ATOM 0 HH22 ARG A 60 12.162 -0.997 14.948 1.00 2.27 H new ATOM 923 N THR A 61 4.187 0.684 10.551 1.00 0.38 N ATOM 924 CA THR A 61 3.167 0.793 11.601 1.00 0.48 C ATOM 925 C THR A 61 2.227 -0.423 11.591 1.00 0.59 C ATOM 926 O THR A 61 2.668 -1.563 11.684 1.00 1.08 O ATOM 927 CB THR A 61 2.389 2.117 11.498 1.00 0.47 C ATOM 928 OG1 THR A 61 1.696 2.213 10.283 1.00 0.74 O ATOM 929 CG2 THR A 61 3.240 3.360 11.677 1.00 0.85 C ATOM 0 H THR A 61 4.071 1.354 9.791 1.00 0.38 H new ATOM 0 HA THR A 61 3.681 0.799 12.562 1.00 0.48 H new ATOM 0 HB THR A 61 1.689 2.083 12.332 1.00 0.47 H new ATOM 0 HG1 THR A 61 2.335 2.204 9.540 1.00 0.74 H new ATOM 0 HG21 THR A 61 2.612 4.247 11.589 1.00 0.85 H new ATOM 0 HG22 THR A 61 3.707 3.342 12.662 1.00 0.85 H new ATOM 0 HG23 THR A 61 4.013 3.385 10.909 1.00 0.85 H new ATOM 937 N ASN A 62 0.910 -0.219 11.519 1.00 0.48 N ATOM 938 CA ASN A 62 0.012 -1.354 11.424 1.00 0.49 C ATOM 939 C ASN A 62 0.105 -1.895 9.999 1.00 0.48 C ATOM 940 O ASN A 62 0.289 -1.119 9.061 1.00 0.48 O ATOM 941 CB ASN A 62 -1.423 -0.930 11.771 1.00 0.55 C ATOM 942 CG ASN A 62 -2.114 -1.960 12.648 1.00 0.82 C ATOM 943 OD1 ASN A 62 -1.780 -3.137 12.611 1.00 1.83 O ATOM 944 ND2 ASN A 62 -3.088 -1.529 13.440 1.00 1.25 N ATOM 0 H ASN A 62 0.459 0.696 11.525 1.00 0.48 H new ATOM 0 HA ASN A 62 0.293 -2.132 12.133 1.00 0.49 H new ATOM 0 HB2 ASN A 62 -1.405 0.032 12.284 1.00 0.55 H new ATOM 0 HB3 ASN A 62 -1.994 -0.791 10.853 1.00 0.55 H new ATOM 0 HD21 ASN A 62 -3.584 -2.186 14.043 1.00 1.25 H new ATOM 0 HD22 ASN A 62 -3.341 -0.541 13.446 1.00 1.25 H new ATOM 951 N GLU A 63 -0.073 -3.200 9.803 1.00 0.53 N ATOM 952 CA GLU A 63 -0.012 -3.794 8.467 1.00 0.55 C ATOM 953 C GLU A 63 -1.094 -3.184 7.560 1.00 0.53 C ATOM 954 O GLU A 63 -0.893 -2.967 6.367 1.00 0.55 O ATOM 955 CB GLU A 63 -0.084 -5.324 8.602 1.00 0.70 C ATOM 956 CG GLU A 63 0.091 -6.045 7.254 1.00 0.79 C ATOM 957 CD GLU A 63 0.704 -7.457 7.357 1.00 2.14 C ATOM 958 OE1 GLU A 63 1.165 -7.835 8.456 1.00 3.26 O ATOM 959 OE2 GLU A 63 0.769 -8.135 6.305 1.00 2.98 O ATOM 0 H GLU A 63 -0.261 -3.867 10.552 1.00 0.53 H new ATOM 0 HA GLU A 63 0.934 -3.564 7.976 1.00 0.55 H new ATOM 0 HB2 GLU A 63 0.689 -5.661 9.293 1.00 0.70 H new ATOM 0 HB3 GLU A 63 -1.044 -5.602 9.037 1.00 0.70 H new ATOM 0 HG2 GLU A 63 -0.882 -6.120 6.768 1.00 0.79 H new ATOM 0 HG3 GLU A 63 0.723 -5.434 6.610 1.00 0.79 H new ATOM 966 N ALA A 64 -2.230 -2.808 8.148 1.00 0.51 N ATOM 967 CA ALA A 64 -3.292 -2.093 7.455 1.00 0.51 C ATOM 968 C ALA A 64 -2.847 -0.732 6.916 1.00 0.45 C ATOM 969 O ALA A 64 -3.333 -0.270 5.884 1.00 0.45 O ATOM 970 CB ALA A 64 -4.476 -1.960 8.408 1.00 0.55 C ATOM 0 H ALA A 64 -2.437 -2.995 9.129 1.00 0.51 H new ATOM 0 HA ALA A 64 -3.580 -2.665 6.573 1.00 0.51 H new ATOM 0 HB1 ALA A 64 -5.286 -1.427 7.910 1.00 0.55 H new ATOM 0 HB2 ALA A 64 -4.821 -2.952 8.701 1.00 0.55 H new ATOM 0 HB3 ALA A 64 -4.169 -1.406 9.295 1.00 0.55 H new ATOM 976 N GLU A 65 -1.958 -0.041 7.624 1.00 0.41 N ATOM 977 CA GLU A 65 -1.474 1.252 7.170 1.00 0.36 C ATOM 978 C GLU A 65 -0.445 1.068 6.073 1.00 0.33 C ATOM 979 O GLU A 65 -0.470 1.817 5.108 1.00 0.38 O ATOM 980 CB GLU A 65 -0.889 2.064 8.315 1.00 0.39 C ATOM 981 CG GLU A 65 -1.848 2.029 9.502 1.00 0.55 C ATOM 982 CD GLU A 65 -1.854 3.333 10.287 1.00 0.83 C ATOM 983 OE1 GLU A 65 -2.415 4.312 9.736 1.00 1.40 O ATOM 984 OE2 GLU A 65 -1.318 3.336 11.416 1.00 2.07 O ATOM 0 H GLU A 65 -1.562 -0.356 8.510 1.00 0.41 H new ATOM 0 HA GLU A 65 -2.324 1.807 6.773 1.00 0.36 H new ATOM 0 HB2 GLU A 65 0.081 1.659 8.605 1.00 0.39 H new ATOM 0 HB3 GLU A 65 -0.723 3.093 7.998 1.00 0.39 H new ATOM 0 HG2 GLU A 65 -2.856 1.820 9.144 1.00 0.55 H new ATOM 0 HG3 GLU A 65 -1.569 1.211 10.166 1.00 0.55 H new ATOM 991 N PHE A 66 0.419 0.061 6.205 1.00 0.31 N ATOM 992 CA PHE A 66 1.338 -0.386 5.168 1.00 0.30 C ATOM 993 C PHE A 66 0.602 -0.612 3.844 1.00 0.29 C ATOM 994 O PHE A 66 1.048 -0.162 2.793 1.00 0.28 O ATOM 995 CB PHE A 66 2.060 -1.631 5.696 1.00 0.38 C ATOM 996 CG PHE A 66 2.791 -2.426 4.648 1.00 0.38 C ATOM 997 CD1 PHE A 66 4.075 -2.035 4.245 1.00 0.36 C ATOM 998 CD2 PHE A 66 2.190 -3.560 4.074 1.00 0.41 C ATOM 999 CE1 PHE A 66 4.737 -2.728 3.231 1.00 0.36 C ATOM 1000 CE2 PHE A 66 2.881 -4.297 3.099 1.00 0.41 C ATOM 1001 CZ PHE A 66 4.160 -3.878 2.686 1.00 0.38 C ATOM 0 H PHE A 66 0.498 -0.481 7.066 1.00 0.31 H new ATOM 0 HA PHE A 66 2.085 0.375 4.944 1.00 0.30 H new ATOM 0 HB2 PHE A 66 2.772 -1.324 6.462 1.00 0.38 H new ATOM 0 HB3 PHE A 66 1.330 -2.279 6.181 1.00 0.38 H new ATOM 0 HD1 PHE A 66 4.555 -1.193 4.722 1.00 0.36 H new ATOM 0 HD2 PHE A 66 1.200 -3.863 4.382 1.00 0.41 H new ATOM 0 HE1 PHE A 66 5.692 -2.377 2.869 1.00 0.36 H new ATOM 0 HE2 PHE A 66 2.434 -5.181 2.668 1.00 0.41 H new ATOM 0 HZ PHE A 66 4.698 -4.449 1.944 1.00 0.38 H new ATOM 1011 N PHE A 67 -0.549 -1.279 3.870 1.00 0.32 N ATOM 1012 CA PHE A 67 -1.356 -1.446 2.669 1.00 0.33 C ATOM 1013 C PHE A 67 -1.910 -0.108 2.166 1.00 0.33 C ATOM 1014 O PHE A 67 -1.918 0.169 0.969 1.00 0.33 O ATOM 1015 CB PHE A 67 -2.475 -2.429 2.989 1.00 0.35 C ATOM 1016 CG PHE A 67 -3.415 -2.713 1.840 1.00 0.36 C ATOM 1017 CD1 PHE A 67 -3.122 -3.736 0.921 1.00 0.39 C ATOM 1018 CD2 PHE A 67 -4.605 -1.975 1.721 1.00 0.40 C ATOM 1019 CE1 PHE A 67 -4.030 -4.043 -0.106 1.00 0.45 C ATOM 1020 CE2 PHE A 67 -5.498 -2.264 0.672 1.00 0.46 C ATOM 1021 CZ PHE A 67 -5.218 -3.303 -0.232 1.00 0.48 C ATOM 0 H PHE A 67 -0.941 -1.710 4.707 1.00 0.32 H new ATOM 0 HA PHE A 67 -0.737 -1.837 1.862 1.00 0.33 H new ATOM 0 HB2 PHE A 67 -2.031 -3.369 3.318 1.00 0.35 H new ATOM 0 HB3 PHE A 67 -3.054 -2.039 3.826 1.00 0.35 H new ATOM 0 HD1 PHE A 67 -2.197 -4.287 1.005 1.00 0.39 H new ATOM 0 HD2 PHE A 67 -4.833 -1.192 2.429 1.00 0.40 H new ATOM 0 HE1 PHE A 67 -3.816 -4.845 -0.797 1.00 0.45 H new ATOM 0 HE2 PHE A 67 -6.403 -1.685 0.561 1.00 0.46 H new ATOM 0 HZ PHE A 67 -5.916 -3.533 -1.024 1.00 0.48 H new ATOM 1031 N ALA A 68 -2.415 0.724 3.073 1.00 0.35 N ATOM 1032 CA ALA A 68 -3.080 1.971 2.725 1.00 0.37 C ATOM 1033 C ALA A 68 -2.131 2.952 2.019 1.00 0.34 C ATOM 1034 O ALA A 68 -2.413 3.442 0.925 1.00 0.32 O ATOM 1035 CB ALA A 68 -3.674 2.536 4.012 1.00 0.41 C ATOM 0 H ALA A 68 -2.373 0.548 4.077 1.00 0.35 H new ATOM 0 HA ALA A 68 -3.876 1.795 2.001 1.00 0.37 H new ATOM 0 HB1 ALA A 68 -4.184 3.475 3.796 1.00 0.41 H new ATOM 0 HB2 ALA A 68 -4.386 1.823 4.427 1.00 0.41 H new ATOM 0 HB3 ALA A 68 -2.876 2.714 4.733 1.00 0.41 H new ATOM 1041 N GLU A 69 -0.986 3.253 2.629 1.00 0.37 N ATOM 1042 CA GLU A 69 0.091 3.993 1.981 1.00 0.34 C ATOM 1043 C GLU A 69 0.535 3.309 0.688 1.00 0.32 C ATOM 1044 O GLU A 69 0.708 3.998 -0.317 1.00 0.31 O ATOM 1045 CB GLU A 69 1.248 4.265 2.958 1.00 0.51 C ATOM 1046 CG GLU A 69 1.937 3.003 3.490 1.00 1.18 C ATOM 1047 CD GLU A 69 3.255 2.665 2.798 1.00 2.57 C ATOM 1048 OE1 GLU A 69 3.423 3.055 1.622 1.00 3.06 O ATOM 1049 OE2 GLU A 69 4.094 2.041 3.484 1.00 3.89 O ATOM 0 H GLU A 69 -0.780 2.988 3.592 1.00 0.37 H new ATOM 0 HA GLU A 69 -0.291 4.971 1.688 1.00 0.34 H new ATOM 0 HB2 GLU A 69 1.991 4.887 2.458 1.00 0.51 H new ATOM 0 HB3 GLU A 69 0.867 4.840 3.802 1.00 0.51 H new ATOM 0 HG2 GLU A 69 2.122 3.127 4.557 1.00 1.18 H new ATOM 0 HG3 GLU A 69 1.256 2.159 3.381 1.00 1.18 H new ATOM 1056 N ALA A 70 0.641 1.976 0.660 1.00 0.35 N ATOM 1057 CA ALA A 70 1.008 1.293 -0.571 1.00 0.36 C ATOM 1058 C ALA A 70 0.046 1.656 -1.702 1.00 0.34 C ATOM 1059 O ALA A 70 0.506 1.886 -2.812 1.00 0.35 O ATOM 1060 CB ALA A 70 1.110 -0.221 -0.373 1.00 0.40 C ATOM 0 H ALA A 70 0.480 1.365 1.461 1.00 0.35 H new ATOM 0 HA ALA A 70 2.002 1.637 -0.858 1.00 0.36 H new ATOM 0 HB1 ALA A 70 1.386 -0.693 -1.316 1.00 0.40 H new ATOM 0 HB2 ALA A 70 1.869 -0.439 0.378 1.00 0.40 H new ATOM 0 HB3 ALA A 70 0.148 -0.610 -0.040 1.00 0.40 H new ATOM 1066 N PHE A 71 -1.265 1.763 -1.449 1.00 0.35 N ATOM 1067 CA PHE A 71 -2.236 2.222 -2.441 1.00 0.35 C ATOM 1068 C PHE A 71 -1.892 3.616 -2.957 1.00 0.30 C ATOM 1069 O PHE A 71 -1.862 3.831 -4.171 1.00 0.32 O ATOM 1070 CB PHE A 71 -3.655 2.191 -1.861 1.00 0.40 C ATOM 1071 CG PHE A 71 -4.734 2.471 -2.888 1.00 0.82 C ATOM 1072 CD1 PHE A 71 -5.269 1.415 -3.648 1.00 1.55 C ATOM 1073 CD2 PHE A 71 -5.192 3.786 -3.100 1.00 2.80 C ATOM 1074 CE1 PHE A 71 -6.249 1.672 -4.623 1.00 1.70 C ATOM 1075 CE2 PHE A 71 -6.167 4.044 -4.079 1.00 3.32 C ATOM 1076 CZ PHE A 71 -6.694 2.987 -4.842 1.00 2.09 C ATOM 0 H PHE A 71 -1.680 1.532 -0.546 1.00 0.35 H new ATOM 0 HA PHE A 71 -2.194 1.538 -3.289 1.00 0.35 H new ATOM 0 HB2 PHE A 71 -3.835 1.213 -1.414 1.00 0.40 H new ATOM 0 HB3 PHE A 71 -3.728 2.926 -1.060 1.00 0.40 H new ATOM 0 HD1 PHE A 71 -4.926 0.404 -3.482 1.00 1.55 H new ATOM 0 HD2 PHE A 71 -4.793 4.597 -2.509 1.00 2.80 H new ATOM 0 HE1 PHE A 71 -6.660 0.859 -5.203 1.00 1.70 H new ATOM 0 HE2 PHE A 71 -6.511 5.054 -4.245 1.00 3.32 H new ATOM 0 HZ PHE A 71 -7.441 3.186 -5.596 1.00 2.09 H new ATOM 1086 N ARG A 72 -1.639 4.575 -2.057 1.00 0.28 N ATOM 1087 CA ARG A 72 -1.249 5.933 -2.450 1.00 0.27 C ATOM 1088 C ARG A 72 -0.112 5.858 -3.465 1.00 0.27 C ATOM 1089 O ARG A 72 -0.197 6.431 -4.553 1.00 0.34 O ATOM 1090 CB ARG A 72 -0.868 6.766 -1.213 1.00 0.31 C ATOM 1091 CG ARG A 72 -0.148 8.086 -1.544 1.00 0.41 C ATOM 1092 CD ARG A 72 0.072 8.865 -0.244 1.00 0.56 C ATOM 1093 NE ARG A 72 1.075 9.941 -0.357 1.00 1.22 N ATOM 1094 CZ ARG A 72 1.675 10.508 0.700 1.00 1.41 C ATOM 1095 NH1 ARG A 72 1.254 10.220 1.933 1.00 2.08 N ATOM 1096 NH2 ARG A 72 2.677 11.366 0.538 1.00 2.04 N ATOM 0 H ARG A 72 -1.698 4.433 -1.049 1.00 0.28 H new ATOM 0 HA ARG A 72 -2.093 6.437 -2.922 1.00 0.27 H new ATOM 0 HB2 ARG A 72 -1.772 6.989 -0.646 1.00 0.31 H new ATOM 0 HB3 ARG A 72 -0.227 6.166 -0.567 1.00 0.31 H new ATOM 0 HG2 ARG A 72 0.807 7.884 -2.030 1.00 0.41 H new ATOM 0 HG3 ARG A 72 -0.742 8.676 -2.242 1.00 0.41 H new ATOM 0 HD2 ARG A 72 -0.877 9.297 0.075 1.00 0.56 H new ATOM 0 HD3 ARG A 72 0.384 8.171 0.536 1.00 0.56 H new ATOM 0 HE ARG A 72 1.326 10.271 -1.289 1.00 1.22 H new ATOM 0 HH11 ARG A 72 0.479 9.571 2.069 1.00 2.08 H new ATOM 0 HH12 ARG A 72 1.707 10.649 2.740 1.00 2.08 H new ATOM 0 HH21 ARG A 72 3.000 11.602 -0.400 1.00 2.04 H new ATOM 0 HH22 ARG A 72 3.123 11.789 1.352 1.00 2.04 H new ATOM 1110 N LEU A 73 0.950 5.150 -3.102 1.00 0.24 N ATOM 1111 CA LEU A 73 2.163 5.034 -3.893 1.00 0.27 C ATOM 1112 C LEU A 73 1.875 4.300 -5.198 1.00 0.32 C ATOM 1113 O LEU A 73 2.441 4.651 -6.228 1.00 0.43 O ATOM 1114 CB LEU A 73 3.254 4.369 -3.062 1.00 0.26 C ATOM 1115 CG LEU A 73 3.782 5.154 -1.830 1.00 0.23 C ATOM 1116 CD1 LEU A 73 5.231 5.626 -2.014 1.00 0.34 C ATOM 1117 CD2 LEU A 73 2.991 6.400 -1.418 1.00 0.25 C ATOM 0 H LEU A 73 0.990 4.628 -2.226 1.00 0.24 H new ATOM 0 HA LEU A 73 2.527 6.024 -4.169 1.00 0.27 H new ATOM 0 HB2 LEU A 73 2.876 3.408 -2.714 1.00 0.26 H new ATOM 0 HB3 LEU A 73 4.099 4.160 -3.718 1.00 0.26 H new ATOM 0 HG LEU A 73 3.675 4.405 -1.046 1.00 0.23 H new ATOM 0 HD11 LEU A 73 5.552 6.169 -1.125 1.00 0.34 H new ATOM 0 HD12 LEU A 73 5.879 4.762 -2.165 1.00 0.34 H new ATOM 0 HD13 LEU A 73 5.292 6.282 -2.882 1.00 0.34 H new ATOM 0 HD21 LEU A 73 3.460 6.857 -0.547 1.00 0.25 H new ATOM 0 HD22 LEU A 73 2.981 7.114 -2.242 1.00 0.25 H new ATOM 0 HD23 LEU A 73 1.968 6.116 -1.172 1.00 0.25 H new ATOM 1129 N MET A 74 0.961 3.330 -5.191 1.00 0.33 N ATOM 1130 CA MET A 74 0.649 2.503 -6.349 1.00 0.41 C ATOM 1131 C MET A 74 0.154 3.357 -7.511 1.00 0.39 C ATOM 1132 O MET A 74 0.492 3.110 -8.669 1.00 0.42 O ATOM 1133 CB MET A 74 -0.394 1.428 -5.994 1.00 0.56 C ATOM 1134 CG MET A 74 -0.151 0.131 -6.772 1.00 0.87 C ATOM 1135 SD MET A 74 -1.464 -0.423 -7.896 1.00 1.62 S ATOM 1136 CE MET A 74 -1.217 0.688 -9.302 1.00 2.36 C ATOM 0 H MET A 74 0.409 3.096 -4.366 1.00 0.33 H new ATOM 0 HA MET A 74 1.567 2.003 -6.656 1.00 0.41 H new ATOM 0 HB2 MET A 74 -0.358 1.224 -4.924 1.00 0.56 H new ATOM 0 HB3 MET A 74 -1.394 1.803 -6.213 1.00 0.56 H new ATOM 0 HG2 MET A 74 0.762 0.253 -7.354 1.00 0.87 H new ATOM 0 HG3 MET A 74 0.034 -0.665 -6.051 1.00 0.87 H new ATOM 0 HE1 MET A 74 -1.744 0.297 -10.172 1.00 2.36 H new ATOM 0 HE2 MET A 74 -1.605 1.677 -9.057 1.00 2.36 H new ATOM 0 HE3 MET A 74 -0.153 0.761 -9.525 1.00 2.36 H new ATOM 1146 N HIS A 75 -0.704 4.336 -7.212 1.00 0.41 N ATOM 1147 CA HIS A 75 -1.284 5.204 -8.228 1.00 0.48 C ATOM 1148 C HIS A 75 -0.523 6.514 -8.411 1.00 0.51 C ATOM 1149 O HIS A 75 -0.992 7.325 -9.209 1.00 0.85 O ATOM 1150 CB HIS A 75 -2.756 5.501 -7.908 1.00 0.57 C ATOM 1151 CG HIS A 75 -2.919 6.580 -6.869 1.00 0.54 C ATOM 1152 ND1 HIS A 75 -2.698 7.931 -7.087 1.00 0.62 N ATOM 1153 CD2 HIS A 75 -3.155 6.383 -5.541 1.00 0.72 C ATOM 1154 CE1 HIS A 75 -2.770 8.549 -5.895 1.00 0.81 C ATOM 1155 NE2 HIS A 75 -3.072 7.632 -4.953 1.00 0.86 N ATOM 0 H HIS A 75 -1.012 4.545 -6.262 1.00 0.41 H new ATOM 0 HA HIS A 75 -1.210 4.658 -9.169 1.00 0.48 H new ATOM 0 HB2 HIS A 75 -3.269 5.802 -8.822 1.00 0.57 H new ATOM 0 HB3 HIS A 75 -3.239 4.589 -7.557 1.00 0.57 H new ATOM 0 HD1 HIS A 75 -2.514 8.375 -7.987 1.00 0.62 H new ATOM 0 HD2 HIS A 75 -3.364 5.444 -5.049 1.00 0.72 H new ATOM 0 HE1 HIS A 75 -2.612 9.603 -5.721 1.00 0.81 H new ATOM 1164 N SER A 76 0.503 6.805 -7.599 1.00 0.50 N ATOM 1165 CA SER A 76 1.139 8.108 -7.518 1.00 0.50 C ATOM 1166 C SER A 76 1.300 8.716 -8.899 1.00 0.51 C ATOM 1167 O SER A 76 1.772 8.102 -9.855 1.00 0.66 O ATOM 1168 CB SER A 76 2.435 8.038 -6.714 1.00 0.53 C ATOM 1169 OG SER A 76 2.091 7.998 -5.343 1.00 1.04 O ATOM 0 H SER A 76 0.916 6.118 -6.969 1.00 0.50 H new ATOM 0 HA SER A 76 0.490 8.789 -6.967 1.00 0.50 H new ATOM 0 HB2 SER A 76 3.009 7.153 -6.990 1.00 0.53 H new ATOM 0 HB3 SER A 76 3.063 8.904 -6.925 1.00 0.53 H new ATOM 0 HG SER A 76 1.280 7.460 -5.225 1.00 1.04 H new ATOM 1175 N THR A 77 0.780 9.930 -8.985 1.00 0.55 N ATOM 1176 CA THR A 77 0.793 10.758 -10.172 1.00 0.65 C ATOM 1177 C THR A 77 2.222 10.865 -10.679 1.00 0.63 C ATOM 1178 O THR A 77 2.467 10.736 -11.878 1.00 0.69 O ATOM 1179 CB THR A 77 0.203 12.128 -9.821 1.00 0.82 C ATOM 1180 OG1 THR A 77 0.551 12.464 -8.491 1.00 0.87 O ATOM 1181 CG2 THR A 77 -1.323 12.087 -9.911 1.00 0.95 C ATOM 0 H THR A 77 0.319 10.381 -8.194 1.00 0.55 H new ATOM 0 HA THR A 77 0.187 10.323 -10.966 1.00 0.65 H new ATOM 0 HB THR A 77 0.598 12.863 -10.522 1.00 0.82 H new ATOM 0 HG1 THR A 77 0.176 13.341 -8.266 1.00 0.87 H new ATOM 0 HG21 THR A 77 -1.729 13.067 -9.659 1.00 0.95 H new ATOM 0 HG22 THR A 77 -1.621 11.821 -10.925 1.00 0.95 H new ATOM 0 HG23 THR A 77 -1.709 11.344 -9.213 1.00 0.95 H new ATOM 1189 N ASP A 78 3.173 11.044 -9.762 1.00 0.60 N ATOM 1190 CA ASP A 78 4.566 10.912 -10.145 1.00 0.59 C ATOM 1191 C ASP A 78 4.872 9.434 -10.374 1.00 0.54 C ATOM 1192 O ASP A 78 4.899 8.620 -9.449 1.00 0.56 O ATOM 1193 CB ASP A 78 5.507 11.543 -9.118 1.00 0.65 C ATOM 1194 CG ASP A 78 6.944 11.510 -9.641 1.00 0.83 C ATOM 1195 OD1 ASP A 78 7.125 11.057 -10.796 1.00 2.07 O ATOM 1196 OD2 ASP A 78 7.849 11.900 -8.878 1.00 1.55 O ATOM 0 H ASP A 78 3.007 11.273 -8.782 1.00 0.60 H new ATOM 0 HA ASP A 78 4.736 11.460 -11.072 1.00 0.59 H new ATOM 0 HB2 ASP A 78 5.206 12.572 -8.920 1.00 0.65 H new ATOM 0 HB3 ASP A 78 5.442 11.004 -8.173 1.00 0.65 H new ATOM 1201 N HIS A 79 5.123 9.083 -11.637 1.00 0.55 N ATOM 1202 CA HIS A 79 5.497 7.733 -12.028 1.00 0.58 C ATOM 1203 C HIS A 79 6.712 7.275 -11.215 1.00 0.55 C ATOM 1204 O HIS A 79 6.824 6.093 -10.897 1.00 0.52 O ATOM 1205 CB HIS A 79 5.749 7.683 -13.544 1.00 0.68 C ATOM 1206 CG HIS A 79 5.549 6.332 -14.197 1.00 2.48 C ATOM 1207 ND1 HIS A 79 5.367 6.127 -15.555 1.00 3.83 N ATOM 1208 CD2 HIS A 79 5.494 5.113 -13.578 1.00 3.99 C ATOM 1209 CE1 HIS A 79 5.206 4.803 -15.751 1.00 5.46 C ATOM 1210 NE2 HIS A 79 5.281 4.167 -14.564 1.00 5.62 N ATOM 0 H HIS A 79 5.071 9.736 -12.419 1.00 0.55 H new ATOM 0 HA HIS A 79 4.684 7.040 -11.811 1.00 0.58 H new ATOM 0 HB2 HIS A 79 5.088 8.402 -14.028 1.00 0.68 H new ATOM 0 HB3 HIS A 79 6.771 8.011 -13.735 1.00 0.68 H new ATOM 0 HD2 HIS A 79 5.597 4.925 -12.520 1.00 3.99 H new ATOM 0 HE1 HIS A 79 5.043 4.327 -16.707 1.00 5.46 H new ATOM 0 HE2 HIS A 79 5.195 3.161 -14.419 1.00 5.62 H new ATOM 1219 N ALA A 80 7.611 8.196 -10.863 1.00 0.57 N ATOM 1220 CA ALA A 80 8.760 7.883 -10.034 1.00 0.56 C ATOM 1221 C ALA A 80 8.319 7.273 -8.711 1.00 0.54 C ATOM 1222 O ALA A 80 8.820 6.221 -8.336 1.00 0.53 O ATOM 1223 CB ALA A 80 9.569 9.141 -9.754 1.00 0.65 C ATOM 0 H ALA A 80 7.557 9.174 -11.147 1.00 0.57 H new ATOM 0 HA ALA A 80 9.376 7.164 -10.574 1.00 0.56 H new ATOM 0 HB1 ALA A 80 10.428 8.890 -9.131 1.00 0.65 H new ATOM 0 HB2 ALA A 80 9.916 9.568 -10.695 1.00 0.65 H new ATOM 0 HB3 ALA A 80 8.944 9.868 -9.235 1.00 0.65 H new ATOM 1229 N GLU A 81 7.404 7.927 -7.988 1.00 0.54 N ATOM 1230 CA GLU A 81 6.938 7.472 -6.681 1.00 0.49 C ATOM 1231 C GLU A 81 6.484 6.029 -6.740 1.00 0.42 C ATOM 1232 O GLU A 81 6.800 5.226 -5.861 1.00 0.39 O ATOM 1233 CB GLU A 81 5.858 8.414 -6.137 1.00 0.51 C ATOM 1234 CG GLU A 81 6.462 9.318 -5.054 1.00 0.73 C ATOM 1235 CD GLU A 81 5.755 10.669 -4.932 1.00 1.73 C ATOM 1236 OE1 GLU A 81 4.572 10.754 -5.331 1.00 2.86 O ATOM 1237 OE2 GLU A 81 6.427 11.599 -4.436 1.00 2.74 O ATOM 0 H GLU A 81 6.965 8.793 -8.299 1.00 0.54 H new ATOM 0 HA GLU A 81 7.770 7.505 -5.978 1.00 0.49 H new ATOM 0 HB2 GLU A 81 5.450 9.021 -6.945 1.00 0.51 H new ATOM 0 HB3 GLU A 81 5.032 7.836 -5.723 1.00 0.51 H new ATOM 0 HG2 GLU A 81 6.417 8.804 -4.094 1.00 0.73 H new ATOM 0 HG3 GLU A 81 7.516 9.486 -5.276 1.00 0.73 H new ATOM 1244 N ARG A 82 5.815 5.677 -7.829 1.00 0.40 N ATOM 1245 CA ARG A 82 5.398 4.302 -8.009 1.00 0.35 C ATOM 1246 C ARG A 82 6.615 3.402 -8.069 1.00 0.34 C ATOM 1247 O ARG A 82 6.691 2.435 -7.324 1.00 0.29 O ATOM 1248 CB ARG A 82 4.596 4.166 -9.293 1.00 0.35 C ATOM 1249 CG ARG A 82 3.316 4.979 -9.190 1.00 0.42 C ATOM 1250 CD ARG A 82 2.810 5.263 -10.597 1.00 0.47 C ATOM 1251 NE ARG A 82 1.506 4.639 -10.840 1.00 0.62 N ATOM 1252 CZ ARG A 82 0.587 5.067 -11.707 1.00 1.47 C ATOM 1253 NH1 ARG A 82 0.677 6.287 -12.233 1.00 2.70 N ATOM 1254 NH2 ARG A 82 -0.416 4.253 -12.042 1.00 1.53 N ATOM 0 H ARG A 82 5.556 6.312 -8.584 1.00 0.40 H new ATOM 0 HA ARG A 82 4.773 4.007 -7.166 1.00 0.35 H new ATOM 0 HB2 ARG A 82 5.189 4.510 -10.141 1.00 0.35 H new ATOM 0 HB3 ARG A 82 4.358 3.118 -9.475 1.00 0.35 H new ATOM 0 HG2 ARG A 82 2.565 4.432 -8.620 1.00 0.42 H new ATOM 0 HG3 ARG A 82 3.502 5.912 -8.659 1.00 0.42 H new ATOM 0 HD2 ARG A 82 2.731 6.340 -10.745 1.00 0.47 H new ATOM 0 HD3 ARG A 82 3.532 4.893 -11.325 1.00 0.47 H new ATOM 0 HE ARG A 82 1.282 3.804 -10.299 1.00 0.62 H new ATOM 0 HH11 ARG A 82 1.451 6.898 -11.973 1.00 2.70 H new ATOM 0 HH12 ARG A 82 -0.028 6.610 -12.896 1.00 2.70 H new ATOM 0 HH21 ARG A 82 -0.472 3.319 -11.636 1.00 1.53 H new ATOM 0 HH22 ARG A 82 -1.127 4.565 -12.704 1.00 1.53 H new ATOM 1268 N LEU A 83 7.568 3.703 -8.953 1.00 0.40 N ATOM 1269 CA LEU A 83 8.794 2.929 -9.050 1.00 0.41 C ATOM 1270 C LEU A 83 9.610 2.946 -7.764 1.00 0.40 C ATOM 1271 O LEU A 83 10.363 2.001 -7.561 1.00 0.43 O ATOM 1272 CB LEU A 83 9.674 3.358 -10.231 1.00 0.48 C ATOM 1273 CG LEU A 83 9.257 2.784 -11.594 1.00 0.51 C ATOM 1274 CD1 LEU A 83 8.752 1.341 -11.529 1.00 0.50 C ATOM 1275 CD2 LEU A 83 8.180 3.631 -12.268 1.00 0.53 C ATOM 0 H LEU A 83 7.508 4.480 -9.611 1.00 0.40 H new ATOM 0 HA LEU A 83 8.464 1.905 -9.226 1.00 0.41 H new ATOM 0 HB2 LEU A 83 9.666 4.446 -10.294 1.00 0.48 H new ATOM 0 HB3 LEU A 83 10.702 3.058 -10.026 1.00 0.48 H new ATOM 0 HG LEU A 83 10.175 2.802 -12.181 1.00 0.51 H new ATOM 0 HD11 LEU A 83 8.477 1.006 -12.529 1.00 0.50 H new ATOM 0 HD12 LEU A 83 9.539 0.698 -11.135 1.00 0.50 H new ATOM 0 HD13 LEU A 83 7.880 1.290 -10.877 1.00 0.50 H new ATOM 0 HD21 LEU A 83 7.916 3.188 -13.228 1.00 0.53 H new ATOM 0 HD22 LEU A 83 7.296 3.670 -11.631 1.00 0.53 H new ATOM 0 HD23 LEU A 83 8.558 4.641 -12.426 1.00 0.53 H new ATOM 1287 N LYS A 84 9.500 3.943 -6.880 1.00 0.40 N ATOM 1288 CA LYS A 84 10.207 3.834 -5.606 1.00 0.41 C ATOM 1289 C LYS A 84 9.629 2.648 -4.848 1.00 0.35 C ATOM 1290 O LYS A 84 10.388 1.861 -4.290 1.00 0.37 O ATOM 1291 CB LYS A 84 10.117 5.113 -4.750 1.00 0.43 C ATOM 1292 CG LYS A 84 11.209 6.167 -5.015 1.00 0.51 C ATOM 1293 CD LYS A 84 10.817 7.197 -6.079 1.00 0.92 C ATOM 1294 CE LYS A 84 11.791 8.380 -6.173 1.00 0.93 C ATOM 1295 NZ LYS A 84 11.691 9.296 -5.013 1.00 1.17 N ATOM 0 H LYS A 84 8.955 4.795 -7.014 1.00 0.40 H new ATOM 0 HA LYS A 84 11.267 3.691 -5.815 1.00 0.41 H new ATOM 0 HB2 LYS A 84 9.144 5.574 -4.918 1.00 0.43 H new ATOM 0 HB3 LYS A 84 10.158 4.829 -3.698 1.00 0.43 H new ATOM 0 HG2 LYS A 84 11.436 6.686 -4.084 1.00 0.51 H new ATOM 0 HG3 LYS A 84 12.122 5.662 -5.329 1.00 0.51 H new ATOM 0 HD2 LYS A 84 10.763 6.703 -7.049 1.00 0.92 H new ATOM 0 HD3 LYS A 84 9.819 7.575 -5.857 1.00 0.92 H new ATOM 0 HE2 LYS A 84 12.811 8.001 -6.245 1.00 0.93 H new ATOM 0 HE3 LYS A 84 11.593 8.937 -7.089 1.00 0.93 H new ATOM 0 HZ1 LYS A 84 12.333 10.103 -5.151 1.00 1.17 H new ATOM 0 HZ2 LYS A 84 10.714 9.642 -4.927 1.00 1.17 H new ATOM 0 HZ3 LYS A 84 11.956 8.788 -4.145 1.00 1.17 H new ATOM 1309 N VAL A 85 8.305 2.494 -4.842 1.00 0.31 N ATOM 1310 CA VAL A 85 7.705 1.305 -4.262 1.00 0.28 C ATOM 1311 C VAL A 85 8.119 0.078 -5.050 1.00 0.30 C ATOM 1312 O VAL A 85 8.793 -0.765 -4.495 1.00 0.45 O ATOM 1313 CB VAL A 85 6.190 1.458 -4.111 1.00 0.26 C ATOM 1314 CG1 VAL A 85 5.527 0.199 -3.534 1.00 0.30 C ATOM 1315 CG2 VAL A 85 5.992 2.602 -3.131 1.00 0.36 C ATOM 0 H VAL A 85 7.642 3.167 -5.226 1.00 0.31 H new ATOM 0 HA VAL A 85 8.081 1.170 -3.248 1.00 0.28 H new ATOM 0 HB VAL A 85 5.737 1.635 -5.087 1.00 0.26 H new ATOM 0 HG11 VAL A 85 4.453 0.361 -3.447 1.00 0.30 H new ATOM 0 HG12 VAL A 85 5.714 -0.647 -4.196 1.00 0.30 H new ATOM 0 HG13 VAL A 85 5.943 -0.012 -2.549 1.00 0.30 H new ATOM 0 HG21 VAL A 85 4.926 2.767 -2.975 1.00 0.36 H new ATOM 0 HG22 VAL A 85 6.463 2.352 -2.180 1.00 0.36 H new ATOM 0 HG23 VAL A 85 6.445 3.508 -3.533 1.00 0.36 H new ATOM 1325 N GLN A 86 7.763 -0.053 -6.326 1.00 0.37 N ATOM 1326 CA GLN A 86 7.996 -1.280 -7.082 1.00 0.47 C ATOM 1327 C GLN A 86 9.437 -1.781 -6.946 1.00 0.57 C ATOM 1328 O GLN A 86 9.670 -2.984 -6.854 1.00 0.78 O ATOM 1329 CB GLN A 86 7.640 -1.047 -8.565 1.00 0.56 C ATOM 1330 CG GLN A 86 6.484 -1.921 -9.061 1.00 0.74 C ATOM 1331 CD GLN A 86 6.873 -2.750 -10.279 1.00 1.10 C ATOM 1332 OE1 GLN A 86 6.625 -2.361 -11.412 1.00 1.87 O ATOM 1333 NE2 GLN A 86 7.493 -3.903 -10.061 1.00 2.05 N ATOM 0 H GLN A 86 7.307 0.685 -6.862 1.00 0.37 H new ATOM 0 HA GLN A 86 7.353 -2.056 -6.668 1.00 0.47 H new ATOM 0 HB2 GLN A 86 7.379 0.002 -8.707 1.00 0.56 H new ATOM 0 HB3 GLN A 86 8.521 -1.242 -9.177 1.00 0.56 H new ATOM 0 HG2 GLN A 86 6.162 -2.585 -8.259 1.00 0.74 H new ATOM 0 HG3 GLN A 86 5.633 -1.288 -9.311 1.00 0.74 H new ATOM 0 HE21 GLN A 86 7.688 -4.205 -9.106 1.00 2.05 H new ATOM 0 HE22 GLN A 86 7.774 -4.488 -10.848 1.00 2.05 H new ATOM 1342 N LYS A 87 10.398 -0.856 -6.930 1.00 0.49 N ATOM 1343 CA LYS A 87 11.802 -1.125 -6.686 1.00 0.52 C ATOM 1344 C LYS A 87 12.016 -1.652 -5.267 1.00 0.56 C ATOM 1345 O LYS A 87 12.557 -2.738 -5.087 1.00 0.75 O ATOM 1346 CB LYS A 87 12.579 0.173 -6.939 1.00 0.59 C ATOM 1347 CG LYS A 87 14.072 -0.050 -6.731 1.00 0.92 C ATOM 1348 CD LYS A 87 14.893 1.196 -7.072 1.00 0.89 C ATOM 1349 CE LYS A 87 16.176 0.729 -7.762 1.00 1.96 C ATOM 1350 NZ LYS A 87 17.243 1.749 -7.715 1.00 2.02 N ATOM 0 H LYS A 87 10.206 0.132 -7.093 1.00 0.49 H new ATOM 0 HA LYS A 87 12.166 -1.902 -7.359 1.00 0.52 H new ATOM 0 HB2 LYS A 87 12.395 0.522 -7.955 1.00 0.59 H new ATOM 0 HB3 LYS A 87 12.224 0.953 -6.266 1.00 0.59 H new ATOM 0 HG2 LYS A 87 14.255 -0.332 -5.694 1.00 0.92 H new ATOM 0 HG3 LYS A 87 14.404 -0.883 -7.351 1.00 0.92 H new ATOM 0 HD2 LYS A 87 14.327 1.861 -7.725 1.00 0.89 H new ATOM 0 HD3 LYS A 87 15.127 1.760 -6.169 1.00 0.89 H new ATOM 0 HE2 LYS A 87 16.530 -0.185 -7.285 1.00 1.96 H new ATOM 0 HE3 LYS A 87 15.958 0.483 -8.801 1.00 1.96 H new ATOM 0 HZ1 LYS A 87 18.091 1.386 -8.195 1.00 2.02 H new ATOM 0 HZ2 LYS A 87 16.918 2.614 -8.193 1.00 2.02 H new ATOM 0 HZ3 LYS A 87 17.472 1.966 -6.724 1.00 2.02 H new ATOM 1364 N ASN A 88 11.627 -0.874 -4.257 1.00 0.43 N ATOM 1365 CA ASN A 88 11.887 -1.185 -2.852 1.00 0.42 C ATOM 1366 C ASN A 88 10.882 -2.204 -2.298 1.00 0.50 C ATOM 1367 O ASN A 88 10.909 -2.519 -1.112 1.00 0.89 O ATOM 1368 CB ASN A 88 11.834 0.103 -2.016 1.00 0.41 C ATOM 1369 CG ASN A 88 12.862 1.146 -2.450 1.00 0.61 C ATOM 1370 OD1 ASN A 88 13.788 0.868 -3.206 1.00 1.11 O ATOM 1371 ND2 ASN A 88 12.714 2.379 -1.985 1.00 0.98 N ATOM 0 H ASN A 88 11.117 -0.001 -4.393 1.00 0.43 H new ATOM 0 HA ASN A 88 12.881 -1.628 -2.788 1.00 0.42 H new ATOM 0 HB2 ASN A 88 10.836 0.534 -2.089 1.00 0.41 H new ATOM 0 HB3 ASN A 88 11.999 -0.145 -0.967 1.00 0.41 H new ATOM 0 HD21 ASN A 88 13.374 3.109 -2.255 1.00 0.98 H new ATOM 0 HD22 ASN A 88 11.940 2.598 -1.357 1.00 0.98 H new ATOM 1378 N ALA A 89 9.974 -2.692 -3.139 1.00 0.37 N ATOM 1379 CA ALA A 89 8.883 -3.584 -2.814 1.00 0.40 C ATOM 1380 C ALA A 89 8.482 -4.324 -4.089 1.00 0.37 C ATOM 1381 O ALA A 89 7.421 -4.062 -4.668 1.00 0.44 O ATOM 1382 CB ALA A 89 7.709 -2.784 -2.241 1.00 0.50 C ATOM 0 H ALA A 89 9.989 -2.454 -4.131 1.00 0.37 H new ATOM 0 HA ALA A 89 9.186 -4.307 -2.057 1.00 0.40 H new ATOM 0 HB1 ALA A 89 6.891 -3.462 -1.998 1.00 0.50 H new ATOM 0 HB2 ALA A 89 8.029 -2.264 -1.338 1.00 0.50 H new ATOM 0 HB3 ALA A 89 7.371 -2.056 -2.978 1.00 0.50 H new ATOM 1388 N PRO A 90 9.311 -5.282 -4.522 1.00 0.46 N ATOM 1389 CA PRO A 90 9.082 -6.078 -5.717 1.00 0.64 C ATOM 1390 C PRO A 90 8.094 -7.205 -5.395 1.00 0.85 C ATOM 1391 O PRO A 90 8.437 -8.382 -5.473 1.00 1.96 O ATOM 1392 CB PRO A 90 10.479 -6.594 -6.081 1.00 0.73 C ATOM 1393 CG PRO A 90 11.134 -6.795 -4.713 1.00 0.72 C ATOM 1394 CD PRO A 90 10.590 -5.614 -3.914 1.00 0.58 C ATOM 0 HA PRO A 90 8.638 -5.530 -6.548 1.00 0.64 H new ATOM 0 HB2 PRO A 90 10.432 -7.524 -6.647 1.00 0.73 H new ATOM 0 HB3 PRO A 90 11.029 -5.877 -6.691 1.00 0.73 H new ATOM 0 HG2 PRO A 90 10.857 -7.750 -4.266 1.00 0.72 H new ATOM 0 HG3 PRO A 90 12.222 -6.776 -4.777 1.00 0.72 H new ATOM 0 HD2 PRO A 90 10.468 -5.876 -2.863 1.00 0.58 H new ATOM 0 HD3 PRO A 90 11.274 -4.766 -3.954 1.00 0.58 H new ATOM 1402 N LYS A 91 6.876 -6.836 -4.980 1.00 0.56 N ATOM 1403 CA LYS A 91 5.845 -7.712 -4.433 1.00 0.51 C ATOM 1404 C LYS A 91 4.685 -6.890 -3.880 1.00 0.45 C ATOM 1405 O LYS A 91 3.568 -7.064 -4.349 1.00 0.52 O ATOM 1406 CB LYS A 91 6.398 -8.713 -3.400 1.00 0.54 C ATOM 1407 CG LYS A 91 7.326 -8.080 -2.348 1.00 1.08 C ATOM 1408 CD LYS A 91 8.658 -8.828 -2.172 1.00 1.30 C ATOM 1409 CE LYS A 91 8.692 -9.656 -0.878 1.00 1.73 C ATOM 1410 NZ LYS A 91 8.520 -11.106 -1.096 1.00 2.36 N ATOM 0 H LYS A 91 6.571 -5.863 -5.021 1.00 0.56 H new ATOM 0 HA LYS A 91 5.465 -8.322 -5.253 1.00 0.51 H new ATOM 0 HB2 LYS A 91 5.562 -9.192 -2.890 1.00 0.54 H new ATOM 0 HB3 LYS A 91 6.943 -9.497 -3.925 1.00 0.54 H new ATOM 0 HG2 LYS A 91 7.533 -7.048 -2.632 1.00 1.08 H new ATOM 0 HG3 LYS A 91 6.807 -8.049 -1.390 1.00 1.08 H new ATOM 0 HD2 LYS A 91 8.819 -9.485 -3.026 1.00 1.30 H new ATOM 0 HD3 LYS A 91 9.478 -8.110 -2.163 1.00 1.30 H new ATOM 0 HE2 LYS A 91 9.642 -9.484 -0.372 1.00 1.73 H new ATOM 0 HE3 LYS A 91 7.906 -9.302 -0.210 1.00 1.73 H new ATOM 0 HZ1 LYS A 91 8.553 -11.601 -0.182 1.00 2.36 H new ATOM 0 HZ2 LYS A 91 7.602 -11.282 -1.552 1.00 2.36 H new ATOM 0 HZ3 LYS A 91 9.283 -11.458 -1.708 1.00 2.36 H new ATOM 1424 N THR A 92 4.910 -5.966 -2.939 1.00 0.38 N ATOM 1425 CA THR A 92 3.834 -5.153 -2.363 1.00 0.34 C ATOM 1426 C THR A 92 3.038 -4.455 -3.460 1.00 0.39 C ATOM 1427 O THR A 92 1.812 -4.472 -3.461 1.00 0.43 O ATOM 1428 CB THR A 92 4.419 -4.108 -1.406 1.00 0.27 C ATOM 1429 OG1 THR A 92 5.535 -4.666 -0.754 1.00 0.30 O ATOM 1430 CG2 THR A 92 3.427 -3.599 -0.364 1.00 0.31 C ATOM 0 H THR A 92 5.834 -5.762 -2.558 1.00 0.38 H new ATOM 0 HA THR A 92 3.164 -5.813 -1.812 1.00 0.34 H new ATOM 0 HB THR A 92 4.696 -3.245 -2.011 1.00 0.27 H new ATOM 0 HG1 THR A 92 5.271 -4.977 0.137 1.00 0.30 H new ATOM 0 HG21 THR A 92 3.916 -2.863 0.275 1.00 0.31 H new ATOM 0 HG22 THR A 92 2.577 -3.136 -0.866 1.00 0.31 H new ATOM 0 HG23 THR A 92 3.078 -4.433 0.244 1.00 0.31 H new ATOM 1438 N PHE A 93 3.740 -3.855 -4.423 1.00 0.40 N ATOM 1439 CA PHE A 93 3.078 -3.182 -5.529 1.00 0.45 C ATOM 1440 C PHE A 93 2.245 -4.166 -6.314 1.00 0.46 C ATOM 1441 O PHE A 93 1.103 -3.900 -6.673 1.00 0.46 O ATOM 1442 CB PHE A 93 4.129 -2.577 -6.457 1.00 0.50 C ATOM 1443 CG PHE A 93 3.629 -1.447 -7.333 1.00 0.66 C ATOM 1444 CD1 PHE A 93 2.859 -1.714 -8.481 1.00 1.87 C ATOM 1445 CD2 PHE A 93 3.967 -0.121 -7.016 1.00 2.31 C ATOM 1446 CE1 PHE A 93 2.435 -0.657 -9.306 1.00 1.87 C ATOM 1447 CE2 PHE A 93 3.547 0.934 -7.839 1.00 2.46 C ATOM 1448 CZ PHE A 93 2.782 0.668 -8.987 1.00 1.08 C ATOM 0 H PHE A 93 4.759 -3.824 -4.455 1.00 0.40 H new ATOM 0 HA PHE A 93 2.433 -2.399 -5.129 1.00 0.45 H new ATOM 0 HB2 PHE A 93 4.958 -2.210 -5.853 1.00 0.50 H new ATOM 0 HB3 PHE A 93 4.525 -3.366 -7.097 1.00 0.50 H new ATOM 0 HD1 PHE A 93 2.594 -2.731 -8.728 1.00 1.87 H new ATOM 0 HD2 PHE A 93 4.554 0.087 -6.133 1.00 2.31 H new ATOM 0 HE1 PHE A 93 1.842 -0.863 -10.185 1.00 1.87 H new ATOM 0 HE2 PHE A 93 3.812 1.951 -7.590 1.00 2.46 H new ATOM 0 HZ PHE A 93 2.461 1.479 -9.623 1.00 1.08 H new ATOM 1458 N GLN A 94 2.863 -5.307 -6.598 1.00 0.48 N ATOM 1459 CA GLN A 94 2.258 -6.367 -7.364 1.00 0.48 C ATOM 1460 C GLN A 94 0.972 -6.841 -6.683 1.00 0.44 C ATOM 1461 O GLN A 94 0.044 -7.260 -7.364 1.00 0.45 O ATOM 1462 CB GLN A 94 3.279 -7.499 -7.536 1.00 0.55 C ATOM 1463 CG GLN A 94 3.087 -8.206 -8.877 1.00 0.96 C ATOM 1464 CD GLN A 94 4.188 -9.238 -9.102 1.00 1.18 C ATOM 1465 OE1 GLN A 94 5.368 -8.916 -9.051 1.00 1.81 O ATOM 1466 NE2 GLN A 94 3.835 -10.492 -9.352 1.00 1.45 N ATOM 0 H GLN A 94 3.814 -5.515 -6.293 1.00 0.48 H new ATOM 0 HA GLN A 94 1.977 -6.009 -8.355 1.00 0.48 H new ATOM 0 HB2 GLN A 94 4.290 -7.095 -7.474 1.00 0.55 H new ATOM 0 HB3 GLN A 94 3.172 -8.217 -6.723 1.00 0.55 H new ATOM 0 HG2 GLN A 94 2.113 -8.694 -8.901 1.00 0.96 H new ATOM 0 HG3 GLN A 94 3.096 -7.474 -9.685 1.00 0.96 H new ATOM 0 HE21 GLN A 94 2.848 -10.746 -9.391 1.00 1.45 H new ATOM 0 HE22 GLN A 94 4.551 -11.203 -9.505 1.00 1.45 H new ATOM 1475 N PHE A 95 0.920 -6.760 -5.349 1.00 0.44 N ATOM 1476 CA PHE A 95 -0.198 -7.208 -4.538 1.00 0.44 C ATOM 1477 C PHE A 95 -1.425 -6.361 -4.881 1.00 0.45 C ATOM 1478 O PHE A 95 -2.373 -6.846 -5.490 1.00 0.53 O ATOM 1479 CB PHE A 95 0.223 -7.123 -3.057 1.00 0.46 C ATOM 1480 CG PHE A 95 -0.552 -7.974 -2.079 1.00 0.54 C ATOM 1481 CD1 PHE A 95 -1.940 -8.131 -2.206 1.00 0.87 C ATOM 1482 CD2 PHE A 95 0.122 -8.575 -1.000 1.00 0.91 C ATOM 1483 CE1 PHE A 95 -2.633 -8.942 -1.294 1.00 1.02 C ATOM 1484 CE2 PHE A 95 -0.583 -9.350 -0.062 1.00 1.02 C ATOM 1485 CZ PHE A 95 -1.964 -9.541 -0.215 1.00 0.86 C ATOM 0 H PHE A 95 1.682 -6.368 -4.795 1.00 0.44 H new ATOM 0 HA PHE A 95 -0.470 -8.244 -4.739 1.00 0.44 H new ATOM 0 HB2 PHE A 95 1.275 -7.398 -2.987 1.00 0.46 H new ATOM 0 HB3 PHE A 95 0.143 -6.083 -2.740 1.00 0.46 H new ATOM 0 HD1 PHE A 95 -2.473 -7.631 -3.001 1.00 0.87 H new ATOM 0 HD2 PHE A 95 1.188 -8.440 -0.891 1.00 0.91 H new ATOM 0 HE1 PHE A 95 -3.692 -9.107 -1.424 1.00 1.02 H new ATOM 0 HE2 PHE A 95 -0.063 -9.796 0.773 1.00 1.02 H new ATOM 0 HZ PHE A 95 -2.510 -10.146 0.494 1.00 0.86 H new ATOM 1495 N ILE A 96 -1.402 -5.078 -4.518 1.00 0.53 N ATOM 1496 CA ILE A 96 -2.465 -4.133 -4.838 1.00 0.58 C ATOM 1497 C ILE A 96 -2.797 -4.214 -6.330 1.00 0.57 C ATOM 1498 O ILE A 96 -3.965 -4.207 -6.700 1.00 0.65 O ATOM 1499 CB ILE A 96 -2.072 -2.702 -4.411 1.00 0.65 C ATOM 1500 CG1 ILE A 96 -2.046 -2.515 -2.881 1.00 0.86 C ATOM 1501 CG2 ILE A 96 -3.084 -1.669 -4.907 1.00 0.69 C ATOM 1502 CD1 ILE A 96 -0.709 -2.877 -2.249 1.00 0.71 C ATOM 0 H ILE A 96 -0.635 -4.664 -3.988 1.00 0.53 H new ATOM 0 HA ILE A 96 -3.362 -4.397 -4.278 1.00 0.58 H new ATOM 0 HB ILE A 96 -1.081 -2.559 -4.842 1.00 0.65 H new ATOM 0 HG12 ILE A 96 -2.281 -1.477 -2.645 1.00 0.86 H new ATOM 0 HG13 ILE A 96 -2.828 -3.129 -2.434 1.00 0.86 H new ATOM 0 HG21 ILE A 96 -2.774 -0.674 -4.588 1.00 0.69 H new ATOM 0 HG22 ILE A 96 -3.134 -1.702 -5.995 1.00 0.69 H new ATOM 0 HG23 ILE A 96 -4.067 -1.894 -4.492 1.00 0.69 H new ATOM 0 HD11 ILE A 96 -0.762 -2.722 -1.171 1.00 0.71 H new ATOM 0 HD12 ILE A 96 -0.481 -3.923 -2.454 1.00 0.71 H new ATOM 0 HD13 ILE A 96 0.074 -2.246 -2.668 1.00 0.71 H new ATOM 1514 N ASN A 97 -1.783 -4.283 -7.194 1.00 0.55 N ATOM 1515 CA ASN A 97 -1.985 -4.308 -8.636 1.00 0.61 C ATOM 1516 C ASN A 97 -2.804 -5.524 -9.078 1.00 0.62 C ATOM 1517 O ASN A 97 -3.584 -5.423 -10.021 1.00 0.73 O ATOM 1518 CB ASN A 97 -0.630 -4.274 -9.347 1.00 0.67 C ATOM 1519 CG ASN A 97 -0.805 -4.083 -10.845 1.00 0.69 C ATOM 1520 OD1 ASN A 97 -0.989 -2.965 -11.313 1.00 1.27 O ATOM 1521 ND2 ASN A 97 -0.718 -5.152 -11.625 1.00 1.37 N ATOM 0 H ASN A 97 -0.804 -4.323 -6.911 1.00 0.55 H new ATOM 0 HA ASN A 97 -2.558 -3.423 -8.914 1.00 0.61 H new ATOM 0 HB2 ASN A 97 -0.023 -3.464 -8.942 1.00 0.67 H new ATOM 0 HB3 ASN A 97 -0.092 -5.202 -9.156 1.00 0.67 H new ATOM 0 HD21 ASN A 97 -0.804 -5.054 -12.637 1.00 1.37 H new ATOM 0 HD22 ASN A 97 -0.565 -6.073 -11.213 1.00 1.37 H new ATOM 1528 N ASP A 98 -2.625 -6.672 -8.417 1.00 0.57 N ATOM 1529 CA ASP A 98 -3.431 -7.868 -8.646 1.00 0.66 C ATOM 1530 C ASP A 98 -4.886 -7.566 -8.348 1.00 0.73 C ATOM 1531 O ASP A 98 -5.788 -7.956 -9.088 1.00 0.84 O ATOM 1532 CB ASP A 98 -2.987 -8.999 -7.716 1.00 0.68 C ATOM 1533 CG ASP A 98 -3.486 -10.361 -8.183 1.00 1.10 C ATOM 1534 OD1 ASP A 98 -3.199 -10.705 -9.349 1.00 2.08 O ATOM 1535 OD2 ASP A 98 -4.120 -11.052 -7.353 1.00 2.12 O ATOM 0 H ASP A 98 -1.909 -6.795 -7.702 1.00 0.57 H new ATOM 0 HA ASP A 98 -3.303 -8.170 -9.686 1.00 0.66 H new ATOM 0 HB2 ASP A 98 -1.899 -9.013 -7.659 1.00 0.68 H new ATOM 0 HB3 ASP A 98 -3.357 -8.805 -6.709 1.00 0.68 H new