USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 56 THR OG1 : rot 180:sc= -0.273 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.0224 USER MOD Set 2.1: A 54 ASN : amide:sc= 0.0813 K(o=0.57,f=-1.8) USER MOD Set 2.2: A 88 ASN : amide:sc= 0.491 K(o=0.57,f=-1.3) USER MOD Single : A 16 HIS : no HD1:sc= -0.171 K(o=-0.17,f=-3.7!) USER MOD Single : A 20 HIS : no HD1:sc= -0.284 K(o=-0.28,f=-3!) USER MOD Single : A 49 LYS NZ :NH3+ -167:sc= -0.0224 (180deg=-0.201) USER MOD Single : A 53 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 38:sc= -0.14 USER MOD Single : A 62 ASN : amide:sc= -0.0223 X(o=-0.022,f=-0.46) USER MOD Single : A 74 MET CE :methyl 145:sc= -3.25! (180deg=-3.53!) USER MOD Single : A 75 HIS : no HE2:sc= -2.22 K(o=-2.2,f=-4.3) USER MOD Single : A 76 SER OG : rot 41:sc= 0.291 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0159 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 THR OG1 : rot -90:sc= -0.608 USER MOD Single : A 94 GLN : amide:sc= 0.767 K(o=0.77,f=0) USER MOD Single : A 97 ASN : amide:sc= -0.0705 X(o=-0.071,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -5.761 11.708 1.801 1.00 0.70 N ATOM 184 CA PHE A 14 -7.078 11.324 1.310 1.00 0.71 C ATOM 185 C PHE A 14 -6.979 9.965 0.630 1.00 0.59 C ATOM 186 O PHE A 14 -7.675 9.013 0.980 1.00 0.68 O ATOM 187 CB PHE A 14 -7.614 12.392 0.338 1.00 0.76 C ATOM 188 CG PHE A 14 -9.093 12.683 0.476 1.00 1.20 C ATOM 189 CD1 PHE A 14 -10.036 11.641 0.397 1.00 1.57 C ATOM 190 CD2 PHE A 14 -9.529 14.007 0.672 1.00 2.79 C ATOM 191 CE1 PHE A 14 -11.409 11.922 0.513 1.00 1.95 C ATOM 192 CE2 PHE A 14 -10.902 14.289 0.782 1.00 3.38 C ATOM 193 CZ PHE A 14 -11.841 13.246 0.702 1.00 2.53 C ATOM 0 HA PHE A 14 -7.777 11.251 2.143 1.00 0.71 H new ATOM 0 HB2 PHE A 14 -7.059 13.317 0.493 1.00 0.76 H new ATOM 0 HB3 PHE A 14 -7.414 12.068 -0.683 1.00 0.76 H new ATOM 0 HD1 PHE A 14 -9.705 10.624 0.247 1.00 1.57 H new ATOM 0 HD2 PHE A 14 -8.807 14.808 0.738 1.00 2.79 H new ATOM 0 HE1 PHE A 14 -12.131 11.121 0.457 1.00 1.95 H new ATOM 0 HE2 PHE A 14 -11.235 15.306 0.928 1.00 3.38 H new ATOM 0 HZ PHE A 14 -12.896 13.462 0.786 1.00 2.53 H new ATOM 203 N ILE A 15 -6.088 9.855 -0.353 1.00 0.44 N ATOM 204 CA ILE A 15 -5.913 8.591 -1.050 1.00 0.41 C ATOM 205 C ILE A 15 -5.306 7.523 -0.136 1.00 0.43 C ATOM 206 O ILE A 15 -5.544 6.336 -0.351 1.00 0.49 O ATOM 207 CB ILE A 15 -5.090 8.770 -2.323 1.00 0.35 C ATOM 208 CG1 ILE A 15 -3.654 9.150 -1.945 1.00 0.31 C ATOM 209 CG2 ILE A 15 -5.783 9.758 -3.268 1.00 0.43 C ATOM 210 CD1 ILE A 15 -3.011 10.200 -2.830 1.00 0.41 C ATOM 0 H ILE A 15 -5.488 10.613 -0.678 1.00 0.44 H new ATOM 0 HA ILE A 15 -6.902 8.240 -1.344 1.00 0.41 H new ATOM 0 HB ILE A 15 -5.024 7.836 -2.882 1.00 0.35 H new ATOM 0 HG12 ILE A 15 -3.649 9.512 -0.917 1.00 0.31 H new ATOM 0 HG13 ILE A 15 -3.039 8.251 -1.969 1.00 0.31 H new ATOM 0 HG21 ILE A 15 -5.186 9.877 -4.172 1.00 0.43 H new ATOM 0 HG22 ILE A 15 -6.770 9.378 -3.532 1.00 0.43 H new ATOM 0 HG23 ILE A 15 -5.887 10.723 -2.773 1.00 0.43 H new ATOM 0 HD11 ILE A 15 -1.998 10.399 -2.481 1.00 0.41 H new ATOM 0 HD12 ILE A 15 -2.976 9.838 -3.858 1.00 0.41 H new ATOM 0 HD13 ILE A 15 -3.596 11.119 -2.789 1.00 0.41 H new ATOM 222 N HIS A 16 -4.519 7.907 0.881 1.00 0.41 N ATOM 223 CA HIS A 16 -4.011 6.922 1.825 1.00 0.42 C ATOM 224 C HIS A 16 -5.223 6.266 2.499 1.00 0.54 C ATOM 225 O HIS A 16 -5.307 5.048 2.589 1.00 0.65 O ATOM 226 CB HIS A 16 -3.043 7.568 2.842 1.00 0.46 C ATOM 227 CG HIS A 16 -2.580 6.719 4.016 1.00 0.45 C ATOM 228 ND1 HIS A 16 -1.279 6.319 4.266 1.00 0.48 N ATOM 229 CD2 HIS A 16 -3.322 6.388 5.122 1.00 0.68 C ATOM 230 CE1 HIS A 16 -1.241 5.752 5.490 1.00 0.48 C ATOM 231 NE2 HIS A 16 -2.470 5.786 6.035 1.00 0.63 N ATOM 0 H HIS A 16 -4.231 8.869 1.062 1.00 0.41 H new ATOM 0 HA HIS A 16 -3.425 6.160 1.312 1.00 0.42 H new ATOM 0 HB2 HIS A 16 -2.158 7.900 2.299 1.00 0.46 H new ATOM 0 HB3 HIS A 16 -3.524 8.460 3.243 1.00 0.46 H new ATOM 0 HD2 HIS A 16 -4.379 6.565 5.257 1.00 0.68 H new ATOM 0 HE1 HIS A 16 -0.361 5.336 5.959 1.00 0.48 H new ATOM 0 HE2 HIS A 16 -2.729 5.432 6.956 1.00 0.63 H new ATOM 240 N GLU A 17 -6.183 7.063 2.972 1.00 0.54 N ATOM 241 CA GLU A 17 -7.408 6.559 3.584 1.00 0.59 C ATOM 242 C GLU A 17 -8.192 5.682 2.609 1.00 0.60 C ATOM 243 O GLU A 17 -8.687 4.634 3.016 1.00 0.66 O ATOM 244 CB GLU A 17 -8.276 7.704 4.122 1.00 0.60 C ATOM 245 CG GLU A 17 -7.780 8.163 5.496 1.00 0.70 C ATOM 246 CD GLU A 17 -8.660 9.285 6.045 1.00 1.16 C ATOM 247 OE1 GLU A 17 -8.420 10.458 5.690 1.00 2.03 O ATOM 248 OE2 GLU A 17 -9.592 9.005 6.834 1.00 1.93 O ATOM 0 H GLU A 17 -6.130 8.081 2.940 1.00 0.54 H new ATOM 0 HA GLU A 17 -7.121 5.938 4.432 1.00 0.59 H new ATOM 0 HB2 GLU A 17 -8.255 8.541 3.424 1.00 0.60 H new ATOM 0 HB3 GLU A 17 -9.313 7.377 4.195 1.00 0.60 H new ATOM 0 HG2 GLU A 17 -7.783 7.321 6.188 1.00 0.70 H new ATOM 0 HG3 GLU A 17 -6.749 8.508 5.418 1.00 0.70 H new ATOM 255 N PHE A 18 -8.279 6.056 1.330 1.00 0.56 N ATOM 256 CA PHE A 18 -8.894 5.188 0.326 1.00 0.63 C ATOM 257 C PHE A 18 -8.303 3.790 0.388 1.00 0.70 C ATOM 258 O PHE A 18 -9.057 2.825 0.416 1.00 0.74 O ATOM 259 CB PHE A 18 -8.750 5.755 -1.090 1.00 0.65 C ATOM 260 CG PHE A 18 -9.993 6.439 -1.611 1.00 1.01 C ATOM 261 CD1 PHE A 18 -10.212 7.805 -1.361 1.00 2.80 C ATOM 262 CD2 PHE A 18 -10.929 5.702 -2.360 1.00 1.69 C ATOM 263 CE1 PHE A 18 -11.359 8.437 -1.876 1.00 3.44 C ATOM 264 CE2 PHE A 18 -12.075 6.332 -2.872 1.00 1.84 C ATOM 265 CZ PHE A 18 -12.287 7.701 -2.635 1.00 2.37 C ATOM 0 H PHE A 18 -7.935 6.946 0.969 1.00 0.56 H new ATOM 0 HA PHE A 18 -9.958 5.137 0.558 1.00 0.63 H new ATOM 0 HB2 PHE A 18 -7.925 6.467 -1.102 1.00 0.65 H new ATOM 0 HB3 PHE A 18 -8.483 4.945 -1.769 1.00 0.65 H new ATOM 0 HD1 PHE A 18 -9.501 8.368 -0.775 1.00 2.80 H new ATOM 0 HD2 PHE A 18 -10.766 4.650 -2.541 1.00 1.69 H new ATOM 0 HE1 PHE A 18 -11.527 9.487 -1.689 1.00 3.44 H new ATOM 0 HE2 PHE A 18 -12.792 5.765 -3.447 1.00 1.84 H new ATOM 0 HZ PHE A 18 -13.163 8.188 -3.036 1.00 2.37 H new ATOM 275 N GLY A 19 -6.976 3.665 0.440 1.00 0.73 N ATOM 276 CA GLY A 19 -6.328 2.369 0.572 1.00 0.79 C ATOM 277 C GLY A 19 -6.945 1.534 1.700 1.00 0.75 C ATOM 278 O GLY A 19 -7.223 0.350 1.522 1.00 0.78 O ATOM 0 H GLY A 19 -6.330 4.453 0.392 1.00 0.73 H new ATOM 0 HA2 GLY A 19 -6.409 1.825 -0.369 1.00 0.79 H new ATOM 0 HA3 GLY A 19 -5.265 2.513 0.766 1.00 0.79 H new ATOM 282 N HIS A 20 -7.212 2.146 2.857 1.00 0.71 N ATOM 283 CA HIS A 20 -7.908 1.444 3.931 1.00 0.65 C ATOM 284 C HIS A 20 -9.308 1.017 3.512 1.00 0.49 C ATOM 285 O HIS A 20 -9.690 -0.126 3.736 1.00 0.44 O ATOM 286 CB HIS A 20 -8.008 2.300 5.197 1.00 0.80 C ATOM 287 CG HIS A 20 -6.759 2.302 6.021 1.00 0.98 C ATOM 288 ND1 HIS A 20 -6.339 1.231 6.776 1.00 0.68 N ATOM 289 CD2 HIS A 20 -5.929 3.363 6.260 1.00 3.32 C ATOM 290 CE1 HIS A 20 -5.294 1.650 7.503 1.00 1.49 C ATOM 291 NE2 HIS A 20 -5.010 2.934 7.200 1.00 3.56 N ATOM 0 H HIS A 20 -6.960 3.111 3.070 1.00 0.71 H new ATOM 0 HA HIS A 20 -7.314 0.556 4.147 1.00 0.65 H new ATOM 0 HB2 HIS A 20 -8.248 3.325 4.914 1.00 0.80 H new ATOM 0 HB3 HIS A 20 -8.835 1.936 5.807 1.00 0.80 H new ATOM 0 HD2 HIS A 20 -5.981 4.341 5.805 1.00 3.32 H new ATOM 0 HE1 HIS A 20 -4.759 1.050 8.224 1.00 1.49 H new ATOM 0 HE2 HIS A 20 -4.251 3.490 7.595 1.00 3.56 H new ATOM 300 N ALA A 21 -10.099 1.929 2.948 1.00 0.51 N ATOM 301 CA ALA A 21 -11.460 1.604 2.545 1.00 0.49 C ATOM 302 C ALA A 21 -11.478 0.462 1.522 1.00 0.49 C ATOM 303 O ALA A 21 -12.441 -0.296 1.445 1.00 0.53 O ATOM 304 CB ALA A 21 -12.154 2.857 2.005 1.00 0.58 C ATOM 0 H ALA A 21 -9.820 2.892 2.762 1.00 0.51 H new ATOM 0 HA ALA A 21 -12.012 1.255 3.418 1.00 0.49 H new ATOM 0 HB1 ALA A 21 -13.172 2.608 1.705 1.00 0.58 H new ATOM 0 HB2 ALA A 21 -12.181 3.621 2.782 1.00 0.58 H new ATOM 0 HB3 ALA A 21 -11.604 3.235 1.143 1.00 0.58 H new ATOM 310 N VAL A 22 -10.412 0.300 0.739 1.00 0.56 N ATOM 311 CA VAL A 22 -10.326 -0.825 -0.180 1.00 0.65 C ATOM 312 C VAL A 22 -10.190 -2.135 0.591 1.00 0.54 C ATOM 313 O VAL A 22 -10.885 -3.102 0.275 1.00 0.54 O ATOM 314 CB VAL A 22 -9.203 -0.583 -1.204 1.00 0.89 C ATOM 315 CG1 VAL A 22 -8.960 -1.798 -2.104 1.00 1.06 C ATOM 316 CG2 VAL A 22 -9.588 0.606 -2.093 1.00 0.99 C ATOM 0 H VAL A 22 -9.607 0.927 0.725 1.00 0.56 H new ATOM 0 HA VAL A 22 -11.249 -0.912 -0.753 1.00 0.65 H new ATOM 0 HB VAL A 22 -8.288 -0.388 -0.645 1.00 0.89 H new ATOM 0 HG11 VAL A 22 -8.158 -1.575 -2.808 1.00 1.06 H new ATOM 0 HG12 VAL A 22 -8.677 -2.654 -1.491 1.00 1.06 H new ATOM 0 HG13 VAL A 22 -9.872 -2.031 -2.654 1.00 1.06 H new ATOM 0 HG21 VAL A 22 -8.798 0.786 -2.822 1.00 0.99 H new ATOM 0 HG22 VAL A 22 -10.519 0.384 -2.614 1.00 0.99 H new ATOM 0 HG23 VAL A 22 -9.720 1.494 -1.475 1.00 0.99 H new ATOM 326 N ASP A 23 -9.359 -2.156 1.634 1.00 0.55 N ATOM 327 CA ASP A 23 -9.258 -3.312 2.524 1.00 0.60 C ATOM 328 C ASP A 23 -10.585 -3.608 3.220 1.00 0.53 C ATOM 329 O ASP A 23 -10.794 -4.720 3.708 1.00 0.67 O ATOM 330 CB ASP A 23 -8.158 -3.104 3.585 1.00 0.77 C ATOM 331 CG ASP A 23 -6.840 -3.807 3.277 1.00 0.73 C ATOM 332 OD1 ASP A 23 -6.715 -4.353 2.161 1.00 1.96 O ATOM 333 OD2 ASP A 23 -5.976 -3.788 4.184 1.00 1.88 O ATOM 0 H ASP A 23 -8.744 -1.382 1.883 1.00 0.55 H new ATOM 0 HA ASP A 23 -8.996 -4.166 1.899 1.00 0.60 H new ATOM 0 HB2 ASP A 23 -7.969 -2.036 3.690 1.00 0.77 H new ATOM 0 HB3 ASP A 23 -8.528 -3.458 4.547 1.00 0.77 H new ATOM 692 N ASP A 46 4.445 -11.753 5.591 1.00 0.85 N ATOM 693 CA ASP A 46 5.641 -11.923 4.764 1.00 0.68 C ATOM 694 C ASP A 46 6.000 -10.581 4.123 1.00 0.57 C ATOM 695 O ASP A 46 6.973 -9.930 4.496 1.00 0.53 O ATOM 696 CB ASP A 46 5.360 -12.999 3.705 1.00 0.63 C ATOM 697 CG ASP A 46 6.576 -13.306 2.835 1.00 1.13 C ATOM 698 OD1 ASP A 46 7.701 -13.195 3.364 1.00 2.29 O ATOM 699 OD2 ASP A 46 6.352 -13.635 1.647 1.00 2.05 O ATOM 0 HA ASP A 46 6.489 -12.247 5.367 1.00 0.68 H new ATOM 0 HB2 ASP A 46 5.034 -13.913 4.201 1.00 0.63 H new ATOM 0 HB3 ASP A 46 4.538 -12.670 3.069 1.00 0.63 H new ATOM 704 N ILE A 47 5.130 -10.106 3.231 1.00 0.53 N ATOM 705 CA ILE A 47 5.248 -8.831 2.531 1.00 0.46 C ATOM 706 C ILE A 47 5.472 -7.705 3.551 1.00 0.44 C ATOM 707 O ILE A 47 6.435 -6.947 3.477 1.00 0.44 O ATOM 708 CB ILE A 47 3.975 -8.621 1.679 1.00 0.46 C ATOM 709 CG1 ILE A 47 3.739 -9.726 0.642 1.00 0.50 C ATOM 710 CG2 ILE A 47 3.968 -7.260 0.990 1.00 0.46 C ATOM 711 CD1 ILE A 47 4.586 -9.525 -0.605 1.00 0.56 C ATOM 0 H ILE A 47 4.290 -10.622 2.967 1.00 0.53 H new ATOM 0 HA ILE A 47 6.107 -8.826 1.860 1.00 0.46 H new ATOM 0 HB ILE A 47 3.152 -8.665 2.393 1.00 0.46 H new ATOM 0 HG12 ILE A 47 3.970 -10.695 1.085 1.00 0.50 H new ATOM 0 HG13 ILE A 47 2.685 -9.745 0.365 1.00 0.50 H new ATOM 0 HG21 ILE A 47 3.056 -7.154 0.402 1.00 0.46 H new ATOM 0 HG22 ILE A 47 4.009 -6.472 1.742 1.00 0.46 H new ATOM 0 HG23 ILE A 47 4.834 -7.180 0.333 1.00 0.46 H new ATOM 0 HD11 ILE A 47 4.388 -10.330 -1.313 1.00 0.56 H new ATOM 0 HD12 ILE A 47 4.337 -8.568 -1.064 1.00 0.56 H new ATOM 0 HD13 ILE A 47 5.642 -9.533 -0.333 1.00 0.56 H new ATOM 723 N PHE A 48 4.584 -7.602 4.537 1.00 0.45 N ATOM 724 CA PHE A 48 4.695 -6.605 5.588 1.00 0.44 C ATOM 725 C PHE A 48 5.934 -6.786 6.460 1.00 0.45 C ATOM 726 O PHE A 48 6.369 -5.831 7.091 1.00 0.48 O ATOM 727 CB PHE A 48 3.427 -6.666 6.440 1.00 0.46 C ATOM 728 CG PHE A 48 3.470 -5.789 7.675 1.00 0.44 C ATOM 729 CD1 PHE A 48 3.671 -4.408 7.534 1.00 0.36 C ATOM 730 CD2 PHE A 48 3.374 -6.349 8.961 1.00 0.51 C ATOM 731 CE1 PHE A 48 3.776 -3.591 8.666 1.00 0.36 C ATOM 732 CE2 PHE A 48 3.438 -5.524 10.100 1.00 0.50 C ATOM 733 CZ PHE A 48 3.646 -4.141 9.951 1.00 0.42 C ATOM 0 H PHE A 48 3.769 -8.209 4.626 1.00 0.45 H new ATOM 0 HA PHE A 48 4.804 -5.627 5.119 1.00 0.44 H new ATOM 0 HB2 PHE A 48 2.575 -6.371 5.827 1.00 0.46 H new ATOM 0 HB3 PHE A 48 3.257 -7.698 6.746 1.00 0.46 H new ATOM 0 HD1 PHE A 48 3.745 -3.973 6.548 1.00 0.36 H new ATOM 0 HD2 PHE A 48 3.251 -7.416 9.076 1.00 0.51 H new ATOM 0 HE1 PHE A 48 3.958 -2.533 8.550 1.00 0.36 H new ATOM 0 HE2 PHE A 48 3.328 -5.952 11.085 1.00 0.50 H new ATOM 0 HZ PHE A 48 3.705 -3.505 10.822 1.00 0.42 H new ATOM 743 N LYS A 49 6.503 -7.986 6.573 1.00 0.49 N ATOM 744 CA LYS A 49 7.668 -8.116 7.436 1.00 0.51 C ATOM 745 C LYS A 49 8.827 -7.332 6.838 1.00 0.50 C ATOM 746 O LYS A 49 9.448 -6.532 7.530 1.00 0.52 O ATOM 747 CB LYS A 49 8.080 -9.583 7.648 1.00 0.67 C ATOM 748 CG LYS A 49 7.622 -10.174 8.984 1.00 1.06 C ATOM 749 CD LYS A 49 6.102 -10.305 9.110 1.00 1.08 C ATOM 750 CE LYS A 49 5.382 -8.986 9.426 1.00 0.90 C ATOM 751 NZ LYS A 49 5.767 -8.425 10.738 1.00 1.00 N ATOM 0 H LYS A 49 6.195 -8.838 6.104 1.00 0.49 H new ATOM 0 HA LYS A 49 7.404 -7.714 8.414 1.00 0.51 H new ATOM 0 HB2 LYS A 49 7.670 -10.185 6.837 1.00 0.67 H new ATOM 0 HB3 LYS A 49 9.166 -9.657 7.583 1.00 0.67 H new ATOM 0 HG2 LYS A 49 8.074 -11.158 9.110 1.00 1.06 H new ATOM 0 HG3 LYS A 49 7.992 -9.547 9.795 1.00 1.06 H new ATOM 0 HD2 LYS A 49 5.705 -10.709 8.179 1.00 1.08 H new ATOM 0 HD3 LYS A 49 5.874 -11.027 9.894 1.00 1.08 H new ATOM 0 HE2 LYS A 49 5.605 -8.259 8.645 1.00 0.90 H new ATOM 0 HE3 LYS A 49 4.305 -9.152 9.409 1.00 0.90 H new ATOM 0 HZ1 LYS A 49 5.104 -7.668 11.000 1.00 1.00 H new ATOM 0 HZ2 LYS A 49 5.738 -9.175 11.458 1.00 1.00 H new ATOM 0 HZ3 LYS A 49 6.730 -8.037 10.680 1.00 1.00 H new ATOM 765 N GLU A 50 9.143 -7.611 5.577 1.00 0.53 N ATOM 766 CA GLU A 50 10.324 -7.038 4.958 1.00 0.57 C ATOM 767 C GLU A 50 9.973 -5.650 4.422 1.00 0.49 C ATOM 768 O GLU A 50 10.541 -4.638 4.834 1.00 0.52 O ATOM 769 CB GLU A 50 10.824 -7.993 3.863 1.00 0.68 C ATOM 770 CG GLU A 50 12.229 -7.619 3.367 1.00 1.63 C ATOM 771 CD GLU A 50 13.246 -8.722 3.673 1.00 1.50 C ATOM 772 OE1 GLU A 50 13.520 -8.921 4.878 1.00 1.97 O ATOM 773 OE2 GLU A 50 13.733 -9.353 2.707 1.00 2.45 O ATOM 0 H GLU A 50 8.600 -8.226 4.971 1.00 0.53 H new ATOM 0 HA GLU A 50 11.134 -6.916 5.677 1.00 0.57 H new ATOM 0 HB2 GLU A 50 10.836 -9.012 4.249 1.00 0.68 H new ATOM 0 HB3 GLU A 50 10.128 -7.978 3.024 1.00 0.68 H new ATOM 0 HG2 GLU A 50 12.200 -7.438 2.293 1.00 1.63 H new ATOM 0 HG3 GLU A 50 12.547 -6.689 3.839 1.00 1.63 H new ATOM 780 N GLU A 51 9.004 -5.595 3.511 1.00 0.43 N ATOM 781 CA GLU A 51 8.700 -4.383 2.765 1.00 0.36 C ATOM 782 C GLU A 51 8.043 -3.346 3.682 1.00 0.34 C ATOM 783 O GLU A 51 8.237 -2.138 3.515 1.00 0.33 O ATOM 784 CB GLU A 51 7.805 -4.704 1.564 1.00 0.36 C ATOM 785 CG GLU A 51 8.158 -6.013 0.836 1.00 0.70 C ATOM 786 CD GLU A 51 9.623 -6.142 0.437 1.00 0.99 C ATOM 787 OE1 GLU A 51 10.221 -5.113 0.061 1.00 2.31 O ATOM 788 OE2 GLU A 51 10.101 -7.298 0.439 1.00 1.88 O ATOM 0 H GLU A 51 8.410 -6.389 3.272 1.00 0.43 H new ATOM 0 HA GLU A 51 9.631 -3.960 2.387 1.00 0.36 H new ATOM 0 HB2 GLU A 51 6.770 -4.759 1.903 1.00 0.36 H new ATOM 0 HB3 GLU A 51 7.864 -3.880 0.853 1.00 0.36 H new ATOM 0 HG2 GLU A 51 7.895 -6.853 1.479 1.00 0.70 H new ATOM 0 HG3 GLU A 51 7.543 -6.092 -0.060 1.00 0.70 H new ATOM 795 N GLY A 52 7.290 -3.816 4.687 1.00 0.35 N ATOM 796 CA GLY A 52 6.718 -3.043 5.778 1.00 0.33 C ATOM 797 C GLY A 52 7.744 -2.478 6.759 1.00 0.35 C ATOM 798 O GLY A 52 7.513 -2.431 7.964 1.00 0.36 O ATOM 0 H GLY A 52 7.055 -4.806 4.756 1.00 0.35 H new ATOM 0 HA2 GLY A 52 6.142 -2.218 5.359 1.00 0.33 H new ATOM 0 HA3 GLY A 52 6.019 -3.674 6.326 1.00 0.33 H new ATOM 802 N SER A 53 8.876 -1.984 6.262 1.00 0.42 N ATOM 803 CA SER A 53 9.674 -0.995 6.958 1.00 0.54 C ATOM 804 C SER A 53 10.533 -0.221 5.957 1.00 0.51 C ATOM 805 O SER A 53 11.655 0.172 6.269 1.00 0.65 O ATOM 806 CB SER A 53 10.488 -1.695 8.051 1.00 0.76 C ATOM 807 OG SER A 53 11.108 -2.877 7.582 1.00 1.50 O ATOM 0 H SER A 53 9.262 -2.264 5.360 1.00 0.42 H new ATOM 0 HA SER A 53 9.041 -0.256 7.450 1.00 0.54 H new ATOM 0 HB2 SER A 53 11.250 -1.012 8.428 1.00 0.76 H new ATOM 0 HB3 SER A 53 9.835 -1.938 8.889 1.00 0.76 H new ATOM 0 HG SER A 53 11.617 -3.290 8.310 1.00 1.50 H new ATOM 813 N ASN A 54 10.005 0.015 4.749 1.00 0.41 N ATOM 814 CA ASN A 54 10.794 0.544 3.642 1.00 0.42 C ATOM 815 C ASN A 54 10.055 1.648 2.901 1.00 0.43 C ATOM 816 O ASN A 54 10.619 2.706 2.642 1.00 0.60 O ATOM 817 CB ASN A 54 11.173 -0.613 2.704 1.00 0.44 C ATOM 818 CG ASN A 54 12.324 -0.266 1.767 1.00 0.77 C ATOM 819 OD1 ASN A 54 12.785 0.866 1.689 1.00 1.37 O ATOM 820 ND2 ASN A 54 12.819 -1.245 1.027 1.00 1.65 N ATOM 0 H ASN A 54 9.026 -0.156 4.518 1.00 0.41 H new ATOM 0 HA ASN A 54 11.703 0.998 4.036 1.00 0.42 H new ATOM 0 HB2 ASN A 54 11.447 -1.483 3.301 1.00 0.44 H new ATOM 0 HB3 ASN A 54 10.302 -0.894 2.112 1.00 0.44 H new ATOM 0 HD21 ASN A 54 13.590 -1.060 0.386 1.00 1.65 H new ATOM 0 HD22 ASN A 54 12.429 -2.185 1.098 1.00 1.65 H new ATOM 827 N LEU A 55 8.778 1.424 2.577 1.00 0.31 N ATOM 828 CA LEU A 55 7.988 2.410 1.844 1.00 0.32 C ATOM 829 C LEU A 55 7.977 3.758 2.567 1.00 0.36 C ATOM 830 O LEU A 55 8.018 4.811 1.936 1.00 0.41 O ATOM 831 CB LEU A 55 6.537 1.940 1.679 1.00 0.31 C ATOM 832 CG LEU A 55 6.348 0.530 1.117 1.00 0.39 C ATOM 833 CD1 LEU A 55 4.881 0.299 0.743 1.00 0.47 C ATOM 834 CD2 LEU A 55 7.203 0.333 -0.122 1.00 0.47 C ATOM 0 H LEU A 55 8.273 0.570 2.811 1.00 0.31 H new ATOM 0 HA LEU A 55 8.453 2.523 0.865 1.00 0.32 H new ATOM 0 HB2 LEU A 55 6.047 1.991 2.651 1.00 0.31 H new ATOM 0 HB3 LEU A 55 6.021 2.643 1.025 1.00 0.31 H new ATOM 0 HG LEU A 55 6.649 -0.182 1.886 1.00 0.39 H new ATOM 0 HD11 LEU A 55 4.761 -0.708 0.344 1.00 0.47 H new ATOM 0 HD12 LEU A 55 4.257 0.415 1.629 1.00 0.47 H new ATOM 0 HD13 LEU A 55 4.579 1.026 -0.011 1.00 0.47 H new ATOM 0 HD21 LEU A 55 7.056 -0.675 -0.509 1.00 0.47 H new ATOM 0 HD22 LEU A 55 6.914 1.059 -0.882 1.00 0.47 H new ATOM 0 HD23 LEU A 55 8.253 0.474 0.134 1.00 0.47 H new ATOM 846 N THR A 56 7.864 3.710 3.895 1.00 0.37 N ATOM 847 CA THR A 56 7.718 4.861 4.778 1.00 0.43 C ATOM 848 C THR A 56 7.575 4.336 6.211 1.00 0.42 C ATOM 849 O THR A 56 7.449 3.130 6.427 1.00 0.35 O ATOM 850 CB THR A 56 6.554 5.773 4.332 1.00 0.47 C ATOM 851 OG1 THR A 56 6.299 6.778 5.292 1.00 0.57 O ATOM 852 CG2 THR A 56 5.254 5.014 4.098 1.00 0.41 C ATOM 0 H THR A 56 7.872 2.826 4.404 1.00 0.37 H new ATOM 0 HA THR A 56 8.600 5.500 4.730 1.00 0.43 H new ATOM 0 HB THR A 56 6.879 6.210 3.388 1.00 0.47 H new ATOM 0 HG1 THR A 56 5.559 7.343 4.986 1.00 0.57 H new ATOM 0 HG21 THR A 56 4.476 5.712 3.787 1.00 0.41 H new ATOM 0 HG22 THR A 56 5.404 4.267 3.319 1.00 0.41 H new ATOM 0 HG23 THR A 56 4.950 4.520 5.021 1.00 0.41 H new ATOM 860 N SER A 57 7.556 5.229 7.202 1.00 0.52 N ATOM 861 CA SER A 57 7.224 4.894 8.579 1.00 0.51 C ATOM 862 C SER A 57 5.793 4.361 8.656 1.00 0.43 C ATOM 863 O SER A 57 5.520 3.423 9.404 1.00 0.39 O ATOM 864 CB SER A 57 7.396 6.143 9.443 1.00 0.65 C ATOM 865 OG SER A 57 6.792 7.248 8.796 1.00 2.57 O ATOM 0 H SER A 57 7.774 6.216 7.064 1.00 0.52 H new ATOM 0 HA SER A 57 7.889 4.113 8.948 1.00 0.51 H new ATOM 0 HB2 SER A 57 6.942 5.987 10.422 1.00 0.65 H new ATOM 0 HB3 SER A 57 8.455 6.340 9.611 1.00 0.65 H new ATOM 0 HG SER A 57 6.900 8.050 9.349 1.00 2.57 H new ATOM 871 N TYR A 58 4.889 4.917 7.840 1.00 0.45 N ATOM 872 CA TYR A 58 3.518 4.424 7.724 1.00 0.45 C ATOM 873 C TYR A 58 3.459 2.980 7.202 1.00 0.38 C ATOM 874 O TYR A 58 2.423 2.322 7.304 1.00 0.54 O ATOM 875 CB TYR A 58 2.674 5.352 6.831 1.00 0.55 C ATOM 876 CG TYR A 58 1.631 6.180 7.560 1.00 0.65 C ATOM 877 CD1 TYR A 58 0.833 5.602 8.568 1.00 0.65 C ATOM 878 CD2 TYR A 58 1.423 7.524 7.194 1.00 0.80 C ATOM 879 CE1 TYR A 58 -0.122 6.378 9.244 1.00 0.80 C ATOM 880 CE2 TYR A 58 0.444 8.296 7.845 1.00 0.96 C ATOM 881 CZ TYR A 58 -0.327 7.727 8.885 1.00 0.96 C ATOM 882 OH TYR A 58 -1.269 8.466 9.536 1.00 1.13 O ATOM 0 H TYR A 58 5.090 5.720 7.244 1.00 0.45 H new ATOM 0 HA TYR A 58 3.097 4.424 8.730 1.00 0.45 H new ATOM 0 HB2 TYR A 58 3.345 6.028 6.301 1.00 0.55 H new ATOM 0 HB3 TYR A 58 2.171 4.746 6.078 1.00 0.55 H new ATOM 0 HD1 TYR A 58 0.957 4.559 8.821 1.00 0.65 H new ATOM 0 HD2 TYR A 58 2.019 7.965 6.408 1.00 0.80 H new ATOM 0 HE1 TYR A 58 -0.702 5.940 10.043 1.00 0.80 H new ATOM 0 HE2 TYR A 58 0.281 9.322 7.551 1.00 0.96 H new ATOM 0 HH TYR A 58 -1.283 9.375 9.169 1.00 1.13 H new ATOM 892 N GLY A 59 4.563 2.474 6.655 1.00 0.32 N ATOM 893 CA GLY A 59 4.656 1.115 6.171 1.00 0.34 C ATOM 894 C GLY A 59 5.061 0.155 7.275 1.00 0.32 C ATOM 895 O GLY A 59 4.941 -1.047 7.084 1.00 0.39 O ATOM 0 H GLY A 59 5.423 3.010 6.538 1.00 0.32 H new ATOM 0 HA2 GLY A 59 3.695 0.809 5.757 1.00 0.34 H new ATOM 0 HA3 GLY A 59 5.383 1.066 5.360 1.00 0.34 H new ATOM 899 N ARG A 60 5.534 0.645 8.425 1.00 0.31 N ATOM 900 CA ARG A 60 5.883 -0.212 9.555 1.00 0.33 C ATOM 901 C ARG A 60 4.811 -0.204 10.638 1.00 0.32 C ATOM 902 O ARG A 60 4.806 -1.070 11.509 1.00 0.42 O ATOM 903 CB ARG A 60 7.231 0.226 10.134 1.00 0.44 C ATOM 904 CG ARG A 60 7.774 -0.802 11.138 1.00 0.64 C ATOM 905 CD ARG A 60 9.218 -0.497 11.544 1.00 1.10 C ATOM 906 NE ARG A 60 9.697 -1.464 12.545 1.00 1.09 N ATOM 907 CZ ARG A 60 9.512 -1.381 13.870 1.00 1.39 C ATOM 908 NH1 ARG A 60 8.872 -0.338 14.400 1.00 2.29 N ATOM 909 NH2 ARG A 60 9.966 -2.348 14.670 1.00 1.52 N ATOM 0 H ARG A 60 5.684 1.639 8.595 1.00 0.31 H new ATOM 0 HA ARG A 60 5.955 -1.236 9.188 1.00 0.33 H new ATOM 0 HB2 ARG A 60 7.949 0.360 9.325 1.00 0.44 H new ATOM 0 HB3 ARG A 60 7.120 1.193 10.626 1.00 0.44 H new ATOM 0 HG2 ARG A 60 7.142 -0.811 12.026 1.00 0.64 H new ATOM 0 HG3 ARG A 60 7.723 -1.799 10.700 1.00 0.64 H new ATOM 0 HD2 ARG A 60 9.862 -0.528 10.665 1.00 1.10 H new ATOM 0 HD3 ARG A 60 9.281 0.513 11.949 1.00 1.10 H new ATOM 0 HE ARG A 60 10.217 -2.270 12.199 1.00 1.09 H new ATOM 0 HH11 ARG A 60 8.519 0.404 13.796 1.00 2.29 H new ATOM 0 HH12 ARG A 60 8.735 -0.283 15.409 1.00 2.29 H new ATOM 0 HH21 ARG A 60 10.454 -3.151 14.273 1.00 1.52 H new ATOM 0 HH22 ARG A 60 9.825 -2.284 15.678 1.00 1.52 H new ATOM 923 N THR A 61 3.930 0.794 10.617 1.00 0.33 N ATOM 924 CA THR A 61 2.719 0.805 11.433 1.00 0.39 C ATOM 925 C THR A 61 1.828 -0.401 11.092 1.00 0.46 C ATOM 926 O THR A 61 2.259 -1.319 10.399 1.00 0.89 O ATOM 927 CB THR A 61 2.016 2.160 11.247 1.00 0.43 C ATOM 928 OG1 THR A 61 2.138 2.618 9.924 1.00 0.81 O ATOM 929 CG2 THR A 61 2.695 3.214 12.116 1.00 0.79 C ATOM 0 H THR A 61 4.037 1.622 10.030 1.00 0.33 H new ATOM 0 HA THR A 61 2.962 0.700 12.490 1.00 0.39 H new ATOM 0 HB THR A 61 0.969 2.016 11.513 1.00 0.43 H new ATOM 0 HG1 THR A 61 2.070 1.859 9.308 1.00 0.81 H new ATOM 0 HG21 THR A 61 2.195 4.173 11.982 1.00 0.79 H new ATOM 0 HG22 THR A 61 2.635 2.916 13.163 1.00 0.79 H new ATOM 0 HG23 THR A 61 3.741 3.307 11.825 1.00 0.79 H new ATOM 937 N ASN A 62 0.588 -0.432 11.601 1.00 0.38 N ATOM 938 CA ASN A 62 -0.303 -1.581 11.434 1.00 0.39 C ATOM 939 C ASN A 62 -0.347 -2.016 9.972 1.00 0.38 C ATOM 940 O ASN A 62 -0.252 -1.174 9.080 1.00 0.40 O ATOM 941 CB ASN A 62 -1.727 -1.244 11.905 1.00 0.47 C ATOM 942 CG ASN A 62 -1.783 -0.870 13.378 1.00 1.28 C ATOM 943 OD1 ASN A 62 -1.058 -1.425 14.190 1.00 1.86 O ATOM 944 ND2 ASN A 62 -2.625 0.087 13.744 1.00 2.22 N ATOM 0 H ASN A 62 0.180 0.335 12.136 1.00 0.38 H new ATOM 0 HA ASN A 62 0.089 -2.396 12.043 1.00 0.39 H new ATOM 0 HB2 ASN A 62 -2.117 -0.419 11.309 1.00 0.47 H new ATOM 0 HB3 ASN A 62 -2.377 -2.101 11.727 1.00 0.47 H new ATOM 0 HD21 ASN A 62 -2.677 0.374 14.721 1.00 2.22 H new ATOM 0 HD22 ASN A 62 -3.220 0.536 13.048 1.00 2.22 H new ATOM 951 N GLU A 63 -0.530 -3.313 9.706 1.00 0.39 N ATOM 952 CA GLU A 63 -0.452 -3.807 8.334 1.00 0.37 C ATOM 953 C GLU A 63 -1.508 -3.132 7.455 1.00 0.36 C ATOM 954 O GLU A 63 -1.261 -2.846 6.291 1.00 0.39 O ATOM 955 CB GLU A 63 -0.527 -5.340 8.300 1.00 0.40 C ATOM 956 CG GLU A 63 0.177 -5.908 7.056 1.00 0.81 C ATOM 957 CD GLU A 63 -0.720 -6.276 5.871 1.00 1.90 C ATOM 958 OE1 GLU A 63 -1.858 -5.769 5.783 1.00 2.93 O ATOM 959 OE2 GLU A 63 -0.268 -7.119 5.066 1.00 2.84 O ATOM 0 H GLU A 63 -0.729 -4.025 10.409 1.00 0.39 H new ATOM 0 HA GLU A 63 0.517 -3.539 7.914 1.00 0.37 H new ATOM 0 HB2 GLU A 63 -0.066 -5.749 9.199 1.00 0.40 H new ATOM 0 HB3 GLU A 63 -1.570 -5.655 8.305 1.00 0.40 H new ATOM 0 HG2 GLU A 63 0.910 -5.177 6.715 1.00 0.81 H new ATOM 0 HG3 GLU A 63 0.731 -6.798 7.354 1.00 0.81 H new ATOM 966 N ALA A 64 -2.651 -2.773 8.039 1.00 0.38 N ATOM 967 CA ALA A 64 -3.677 -2.007 7.352 1.00 0.38 C ATOM 968 C ALA A 64 -3.152 -0.708 6.758 1.00 0.36 C ATOM 969 O ALA A 64 -3.589 -0.274 5.697 1.00 0.39 O ATOM 970 CB ALA A 64 -4.863 -1.790 8.295 1.00 0.45 C ATOM 0 H ALA A 64 -2.887 -3.008 9.003 1.00 0.38 H new ATOM 0 HA ALA A 64 -4.017 -2.584 6.492 1.00 0.38 H new ATOM 0 HB1 ALA A 64 -5.635 -1.216 7.783 1.00 0.45 H new ATOM 0 HB2 ALA A 64 -5.269 -2.755 8.597 1.00 0.45 H new ATOM 0 HB3 ALA A 64 -4.531 -1.244 9.178 1.00 0.45 H new ATOM 976 N GLU A 65 -2.257 -0.040 7.468 1.00 0.35 N ATOM 977 CA GLU A 65 -1.657 1.193 7.002 1.00 0.34 C ATOM 978 C GLU A 65 -0.645 0.903 5.927 1.00 0.31 C ATOM 979 O GLU A 65 -0.664 1.575 4.911 1.00 0.38 O ATOM 980 CB GLU A 65 -1.008 1.936 8.157 1.00 0.38 C ATOM 981 CG GLU A 65 -2.117 2.165 9.176 1.00 0.48 C ATOM 982 CD GLU A 65 -2.321 3.647 9.450 1.00 0.99 C ATOM 983 OE1 GLU A 65 -2.803 4.307 8.489 1.00 2.22 O ATOM 984 OE2 GLU A 65 -2.049 4.074 10.588 1.00 1.64 O ATOM 0 H GLU A 65 -1.928 -0.341 8.385 1.00 0.35 H new ATOM 0 HA GLU A 65 -2.439 1.826 6.583 1.00 0.34 H new ATOM 0 HB2 GLU A 65 -0.194 1.354 8.589 1.00 0.38 H new ATOM 0 HB3 GLU A 65 -0.581 2.882 7.824 1.00 0.38 H new ATOM 0 HG2 GLU A 65 -3.046 1.730 8.809 1.00 0.48 H new ATOM 0 HG3 GLU A 65 -1.871 1.652 10.106 1.00 0.48 H new ATOM 991 N PHE A 66 0.197 -0.103 6.134 1.00 0.28 N ATOM 992 CA PHE A 66 1.143 -0.569 5.139 1.00 0.27 C ATOM 993 C PHE A 66 0.464 -0.820 3.790 1.00 0.29 C ATOM 994 O PHE A 66 0.955 -0.373 2.758 1.00 0.32 O ATOM 995 CB PHE A 66 1.822 -1.815 5.708 1.00 0.30 C ATOM 996 CG PHE A 66 2.590 -2.605 4.689 1.00 0.31 C ATOM 997 CD1 PHE A 66 3.883 -2.207 4.328 1.00 0.30 C ATOM 998 CD2 PHE A 66 2.000 -3.729 4.087 1.00 0.33 C ATOM 999 CE1 PHE A 66 4.575 -2.897 3.331 1.00 0.31 C ATOM 1000 CE2 PHE A 66 2.713 -4.452 3.123 1.00 0.34 C ATOM 1001 CZ PHE A 66 4.004 -4.035 2.753 1.00 0.33 C ATOM 0 H PHE A 66 0.239 -0.622 7.011 1.00 0.28 H new ATOM 0 HA PHE A 66 1.897 0.191 4.934 1.00 0.27 H new ATOM 0 HB2 PHE A 66 2.499 -1.515 6.507 1.00 0.30 H new ATOM 0 HB3 PHE A 66 1.064 -2.458 6.156 1.00 0.30 H new ATOM 0 HD1 PHE A 66 4.346 -1.365 4.822 1.00 0.30 H new ATOM 0 HD2 PHE A 66 1.002 -4.034 4.366 1.00 0.33 H new ATOM 0 HE1 PHE A 66 5.547 -2.554 3.008 1.00 0.31 H new ATOM 0 HE2 PHE A 66 2.273 -5.326 2.666 1.00 0.34 H new ATOM 0 HZ PHE A 66 4.559 -4.598 2.017 1.00 0.33 H new ATOM 1011 N PHE A 67 -0.672 -1.516 3.774 1.00 0.29 N ATOM 1012 CA PHE A 67 -1.442 -1.729 2.561 1.00 0.29 C ATOM 1013 C PHE A 67 -1.982 -0.397 2.032 1.00 0.28 C ATOM 1014 O PHE A 67 -1.944 -0.130 0.833 1.00 0.29 O ATOM 1015 CB PHE A 67 -2.580 -2.715 2.848 1.00 0.32 C ATOM 1016 CG PHE A 67 -3.473 -2.938 1.646 1.00 0.30 C ATOM 1017 CD1 PHE A 67 -3.144 -3.915 0.688 1.00 0.34 C ATOM 1018 CD2 PHE A 67 -4.613 -2.135 1.468 1.00 0.30 C ATOM 1019 CE1 PHE A 67 -3.956 -4.089 -0.446 1.00 0.38 C ATOM 1020 CE2 PHE A 67 -5.415 -2.295 0.323 1.00 0.35 C ATOM 1021 CZ PHE A 67 -5.088 -3.274 -0.632 1.00 0.38 C ATOM 0 H PHE A 67 -1.080 -1.946 4.604 1.00 0.29 H new ATOM 0 HA PHE A 67 -0.799 -2.154 1.790 1.00 0.29 H new ATOM 0 HB2 PHE A 67 -2.158 -3.669 3.165 1.00 0.32 H new ATOM 0 HB3 PHE A 67 -3.180 -2.341 3.677 1.00 0.32 H new ATOM 0 HD1 PHE A 67 -2.268 -4.531 0.824 1.00 0.34 H new ATOM 0 HD2 PHE A 67 -4.873 -1.395 2.210 1.00 0.30 H new ATOM 0 HE1 PHE A 67 -3.711 -4.848 -1.174 1.00 0.38 H new ATOM 0 HE2 PHE A 67 -6.281 -1.666 0.178 1.00 0.35 H new ATOM 0 HZ PHE A 67 -5.706 -3.400 -1.509 1.00 0.38 H new ATOM 1031 N ALA A 68 -2.529 0.440 2.914 1.00 0.29 N ATOM 1032 CA ALA A 68 -3.225 1.652 2.520 1.00 0.32 C ATOM 1033 C ALA A 68 -2.297 2.673 1.843 1.00 0.30 C ATOM 1034 O ALA A 68 -2.560 3.136 0.733 1.00 0.35 O ATOM 1035 CB ALA A 68 -3.916 2.225 3.757 1.00 0.36 C ATOM 0 H ALA A 68 -2.499 0.291 3.923 1.00 0.29 H new ATOM 0 HA ALA A 68 -3.971 1.410 1.763 1.00 0.32 H new ATOM 0 HB1 ALA A 68 -4.447 3.138 3.487 1.00 0.36 H new ATOM 0 HB2 ALA A 68 -4.625 1.495 4.149 1.00 0.36 H new ATOM 0 HB3 ALA A 68 -3.170 2.451 4.519 1.00 0.36 H new ATOM 1041 N GLU A 69 -1.199 3.039 2.510 1.00 0.31 N ATOM 1042 CA GLU A 69 -0.112 3.818 1.933 1.00 0.33 C ATOM 1043 C GLU A 69 0.432 3.151 0.671 1.00 0.30 C ATOM 1044 O GLU A 69 0.706 3.856 -0.299 1.00 0.30 O ATOM 1045 CB GLU A 69 0.974 4.103 2.982 1.00 0.53 C ATOM 1046 CG GLU A 69 1.707 2.856 3.489 1.00 1.24 C ATOM 1047 CD GLU A 69 3.083 2.647 2.874 1.00 2.52 C ATOM 1048 OE1 GLU A 69 3.303 3.120 1.737 1.00 3.40 O ATOM 1049 OE2 GLU A 69 3.913 2.033 3.577 1.00 3.59 O ATOM 0 H GLU A 69 -1.042 2.794 3.488 1.00 0.31 H new ATOM 0 HA GLU A 69 -0.502 4.787 1.621 1.00 0.33 H new ATOM 0 HB2 GLU A 69 1.704 4.790 2.554 1.00 0.53 H new ATOM 0 HB3 GLU A 69 0.517 4.612 3.831 1.00 0.53 H new ATOM 0 HG2 GLU A 69 1.812 2.925 4.572 1.00 1.24 H new ATOM 0 HG3 GLU A 69 1.093 1.979 3.284 1.00 1.24 H new ATOM 1056 N ALA A 70 0.500 1.814 0.623 1.00 0.32 N ATOM 1057 CA ALA A 70 0.818 1.145 -0.628 1.00 0.35 C ATOM 1058 C ALA A 70 -0.131 1.625 -1.722 1.00 0.36 C ATOM 1059 O ALA A 70 0.346 2.071 -2.752 1.00 0.46 O ATOM 1060 CB ALA A 70 0.816 -0.385 -0.512 1.00 0.39 C ATOM 0 H ALA A 70 0.342 1.195 1.418 1.00 0.32 H new ATOM 0 HA ALA A 70 1.840 1.415 -0.894 1.00 0.35 H new ATOM 0 HB1 ALA A 70 1.061 -0.824 -1.479 1.00 0.39 H new ATOM 0 HB2 ALA A 70 1.557 -0.695 0.225 1.00 0.39 H new ATOM 0 HB3 ALA A 70 -0.171 -0.725 -0.199 1.00 0.39 H new ATOM 1066 N PHE A 71 -1.450 1.589 -1.518 1.00 0.35 N ATOM 1067 CA PHE A 71 -2.431 2.029 -2.510 1.00 0.40 C ATOM 1068 C PHE A 71 -2.121 3.431 -3.026 1.00 0.40 C ATOM 1069 O PHE A 71 -2.065 3.639 -4.240 1.00 0.44 O ATOM 1070 CB PHE A 71 -3.853 1.916 -1.946 1.00 0.44 C ATOM 1071 CG PHE A 71 -4.889 1.646 -3.018 1.00 0.77 C ATOM 1072 CD1 PHE A 71 -5.529 2.709 -3.683 1.00 1.37 C ATOM 1073 CD2 PHE A 71 -5.189 0.317 -3.375 1.00 2.12 C ATOM 1074 CE1 PHE A 71 -6.463 2.442 -4.700 1.00 1.67 C ATOM 1075 CE2 PHE A 71 -6.121 0.051 -4.393 1.00 2.53 C ATOM 1076 CZ PHE A 71 -6.758 1.114 -5.057 1.00 1.86 C ATOM 0 H PHE A 71 -1.870 1.251 -0.652 1.00 0.35 H new ATOM 0 HA PHE A 71 -2.366 1.365 -3.372 1.00 0.40 H new ATOM 0 HB2 PHE A 71 -3.884 1.115 -1.207 1.00 0.44 H new ATOM 0 HB3 PHE A 71 -4.107 2.839 -1.426 1.00 0.44 H new ATOM 0 HD1 PHE A 71 -5.303 3.730 -3.412 1.00 1.37 H new ATOM 0 HD2 PHE A 71 -4.701 -0.500 -2.865 1.00 2.12 H new ATOM 0 HE1 PHE A 71 -6.955 3.258 -5.208 1.00 1.67 H new ATOM 0 HE2 PHE A 71 -6.348 -0.969 -4.665 1.00 2.53 H new ATOM 0 HZ PHE A 71 -7.473 0.911 -5.840 1.00 1.86 H new ATOM 1086 N ARG A 72 -1.888 4.394 -2.127 1.00 0.37 N ATOM 1087 CA ARG A 72 -1.424 5.724 -2.518 1.00 0.35 C ATOM 1088 C ARG A 72 -0.264 5.612 -3.519 1.00 0.41 C ATOM 1089 O ARG A 72 -0.326 6.168 -4.618 1.00 0.46 O ATOM 1090 CB ARG A 72 -1.033 6.519 -1.262 1.00 0.34 C ATOM 1091 CG ARG A 72 -0.218 7.783 -1.576 1.00 0.44 C ATOM 1092 CD ARG A 72 0.343 8.382 -0.287 1.00 0.62 C ATOM 1093 NE ARG A 72 1.588 9.118 -0.546 1.00 0.97 N ATOM 1094 CZ ARG A 72 2.181 9.924 0.334 1.00 1.13 C ATOM 1095 NH1 ARG A 72 1.672 10.039 1.561 1.00 1.88 N ATOM 1096 NH2 ARG A 72 3.244 10.639 -0.025 1.00 1.78 N ATOM 0 H ARG A 72 -2.014 4.274 -1.122 1.00 0.37 H new ATOM 0 HA ARG A 72 -2.227 6.264 -3.020 1.00 0.35 H new ATOM 0 HB2 ARG A 72 -1.937 6.802 -0.723 1.00 0.34 H new ATOM 0 HB3 ARG A 72 -0.454 5.876 -0.599 1.00 0.34 H new ATOM 0 HG2 ARG A 72 0.597 7.539 -2.257 1.00 0.44 H new ATOM 0 HG3 ARG A 72 -0.848 8.515 -2.082 1.00 0.44 H new ATOM 0 HD2 ARG A 72 -0.393 9.051 0.158 1.00 0.62 H new ATOM 0 HD3 ARG A 72 0.530 7.588 0.436 1.00 0.62 H new ATOM 0 HE ARG A 72 2.027 9.005 -1.460 1.00 0.97 H new ATOM 0 HH11 ARG A 72 0.837 9.513 1.818 1.00 1.88 H new ATOM 0 HH12 ARG A 72 2.118 10.653 2.243 1.00 1.88 H new ATOM 0 HH21 ARG A 72 3.607 10.571 -0.976 1.00 1.78 H new ATOM 0 HH22 ARG A 72 3.696 11.255 0.651 1.00 1.78 H new ATOM 1110 N LEU A 73 0.820 4.950 -3.127 1.00 0.39 N ATOM 1111 CA LEU A 73 2.071 4.932 -3.878 1.00 0.35 C ATOM 1112 C LEU A 73 1.893 4.184 -5.201 1.00 0.39 C ATOM 1113 O LEU A 73 2.492 4.559 -6.202 1.00 0.46 O ATOM 1114 CB LEU A 73 3.189 4.330 -3.028 1.00 0.29 C ATOM 1115 CG LEU A 73 3.652 5.122 -1.773 1.00 0.30 C ATOM 1116 CD1 LEU A 73 5.084 5.665 -1.894 1.00 0.39 C ATOM 1117 CD2 LEU A 73 2.805 6.333 -1.390 1.00 0.32 C ATOM 0 H LEU A 73 0.855 4.403 -2.267 1.00 0.39 H new ATOM 0 HA LEU A 73 2.356 5.956 -4.121 1.00 0.35 H new ATOM 0 HB2 LEU A 73 2.865 3.342 -2.700 1.00 0.29 H new ATOM 0 HB3 LEU A 73 4.057 4.184 -3.671 1.00 0.29 H new ATOM 0 HG LEU A 73 3.556 4.353 -1.006 1.00 0.30 H new ATOM 0 HD11 LEU A 73 5.345 6.207 -0.985 1.00 0.39 H new ATOM 0 HD12 LEU A 73 5.777 4.835 -2.033 1.00 0.39 H new ATOM 0 HD13 LEU A 73 5.147 6.338 -2.749 1.00 0.39 H new ATOM 0 HD21 LEU A 73 3.225 6.804 -0.501 1.00 0.32 H new ATOM 0 HD22 LEU A 73 2.801 7.049 -2.212 1.00 0.32 H new ATOM 0 HD23 LEU A 73 1.784 6.012 -1.183 1.00 0.32 H new ATOM 1129 N MET A 74 1.042 3.159 -5.230 1.00 0.41 N ATOM 1130 CA MET A 74 0.776 2.331 -6.398 1.00 0.48 C ATOM 1131 C MET A 74 0.200 3.183 -7.517 1.00 0.49 C ATOM 1132 O MET A 74 0.514 2.964 -8.685 1.00 0.50 O ATOM 1133 CB MET A 74 -0.198 1.176 -6.083 1.00 0.60 C ATOM 1134 CG MET A 74 0.488 -0.180 -5.908 1.00 1.49 C ATOM 1135 SD MET A 74 0.781 -0.672 -4.197 1.00 4.42 S ATOM 1136 CE MET A 74 2.354 0.149 -3.897 1.00 6.34 C ATOM 0 H MET A 74 0.503 2.876 -4.412 1.00 0.41 H new ATOM 0 HA MET A 74 1.725 1.894 -6.708 1.00 0.48 H new ATOM 0 HB2 MET A 74 -0.748 1.415 -5.172 1.00 0.60 H new ATOM 0 HB3 MET A 74 -0.930 1.101 -6.887 1.00 0.60 H new ATOM 0 HG2 MET A 74 -0.122 -0.944 -6.390 1.00 1.49 H new ATOM 0 HG3 MET A 74 1.443 -0.157 -6.432 1.00 1.49 H new ATOM 0 HE1 MET A 74 2.393 0.493 -2.864 1.00 6.34 H new ATOM 0 HE2 MET A 74 3.170 -0.551 -4.078 1.00 6.34 H new ATOM 0 HE3 MET A 74 2.453 1.002 -4.568 1.00 6.34 H new ATOM 1146 N HIS A 75 -0.681 4.129 -7.188 1.00 0.53 N ATOM 1147 CA HIS A 75 -1.302 4.933 -8.227 1.00 0.65 C ATOM 1148 C HIS A 75 -0.462 6.160 -8.541 1.00 0.70 C ATOM 1149 O HIS A 75 -0.536 6.601 -9.683 1.00 1.05 O ATOM 1150 CB HIS A 75 -2.748 5.312 -7.885 1.00 0.67 C ATOM 1151 CG HIS A 75 -2.872 6.423 -6.876 1.00 0.58 C ATOM 1152 ND1 HIS A 75 -2.621 7.764 -7.114 1.00 0.66 N ATOM 1153 CD2 HIS A 75 -3.190 6.262 -5.558 1.00 0.73 C ATOM 1154 CE1 HIS A 75 -2.739 8.409 -5.938 1.00 0.82 C ATOM 1155 NE2 HIS A 75 -3.118 7.523 -4.995 1.00 0.86 N ATOM 0 H HIS A 75 -0.971 4.349 -6.235 1.00 0.53 H new ATOM 0 HA HIS A 75 -1.348 4.317 -9.125 1.00 0.65 H new ATOM 0 HB2 HIS A 75 -3.260 5.609 -8.800 1.00 0.67 H new ATOM 0 HB3 HIS A 75 -3.262 4.430 -7.503 1.00 0.67 H new ATOM 0 HD1 HIS A 75 -2.390 8.185 -8.014 1.00 0.66 H new ATOM 0 HD2 HIS A 75 -3.445 5.339 -5.058 1.00 0.73 H new ATOM 0 HE1 HIS A 75 -2.560 9.462 -5.777 1.00 0.82 H new ATOM 1164 N SER A 76 0.227 6.723 -7.532 1.00 0.60 N ATOM 1165 CA SER A 76 0.892 8.026 -7.497 1.00 0.61 C ATOM 1166 C SER A 76 1.065 8.655 -8.867 1.00 0.63 C ATOM 1167 O SER A 76 1.741 8.131 -9.740 1.00 0.64 O ATOM 1168 CB SER A 76 2.200 7.947 -6.714 1.00 0.62 C ATOM 1169 OG SER A 76 1.876 7.912 -5.340 1.00 1.13 O ATOM 0 H SER A 76 0.339 6.230 -6.646 1.00 0.60 H new ATOM 0 HA SER A 76 0.227 8.706 -6.964 1.00 0.61 H new ATOM 0 HB2 SER A 76 2.762 7.057 -6.997 1.00 0.62 H new ATOM 0 HB3 SER A 76 2.831 8.807 -6.936 1.00 0.62 H new ATOM 0 HG SER A 76 1.094 7.338 -5.203 1.00 1.13 H new ATOM 1175 N THR A 77 0.405 9.798 -9.022 1.00 0.74 N ATOM 1176 CA THR A 77 0.378 10.616 -10.221 1.00 0.88 C ATOM 1177 C THR A 77 1.787 10.766 -10.782 1.00 0.88 C ATOM 1178 O THR A 77 2.022 10.614 -11.981 1.00 0.98 O ATOM 1179 CB THR A 77 -0.226 11.968 -9.824 1.00 1.01 C ATOM 1180 OG1 THR A 77 0.339 12.372 -8.590 1.00 0.92 O ATOM 1181 CG2 THR A 77 -1.735 11.845 -9.603 1.00 1.21 C ATOM 0 H THR A 77 -0.156 10.197 -8.269 1.00 0.74 H new ATOM 0 HA THR A 77 -0.224 10.159 -11.007 1.00 0.88 H new ATOM 0 HB THR A 77 -0.022 12.682 -10.622 1.00 1.01 H new ATOM 0 HG1 THR A 77 -0.038 13.237 -8.325 1.00 0.92 H new ATOM 0 HG21 THR A 77 -2.142 12.816 -9.322 1.00 1.21 H new ATOM 0 HG22 THR A 77 -2.211 11.504 -10.523 1.00 1.21 H new ATOM 0 HG23 THR A 77 -1.929 11.127 -8.807 1.00 1.21 H new ATOM 1189 N ASP A 78 2.736 11.027 -9.887 1.00 0.82 N ATOM 1190 CA ASP A 78 4.139 10.943 -10.229 1.00 0.81 C ATOM 1191 C ASP A 78 4.533 9.477 -10.426 1.00 0.71 C ATOM 1192 O ASP A 78 4.670 8.707 -9.473 1.00 0.66 O ATOM 1193 CB ASP A 78 4.988 11.612 -9.152 1.00 0.86 C ATOM 1194 CG ASP A 78 6.457 11.326 -9.423 1.00 0.89 C ATOM 1195 OD1 ASP A 78 6.810 11.227 -10.621 1.00 2.03 O ATOM 1196 OD2 ASP A 78 7.187 11.112 -8.434 1.00 1.62 O ATOM 0 H ASP A 78 2.551 11.298 -8.921 1.00 0.82 H new ATOM 0 HA ASP A 78 4.318 11.473 -11.164 1.00 0.81 H new ATOM 0 HB2 ASP A 78 4.809 12.687 -9.147 1.00 0.86 H new ATOM 0 HB3 ASP A 78 4.708 11.238 -8.167 1.00 0.86 H new ATOM 1201 N HIS A 79 4.770 9.100 -11.685 1.00 0.72 N ATOM 1202 CA HIS A 79 5.263 7.774 -12.029 1.00 0.68 C ATOM 1203 C HIS A 79 6.514 7.418 -11.232 1.00 0.62 C ATOM 1204 O HIS A 79 6.714 6.245 -10.924 1.00 0.56 O ATOM 1205 CB HIS A 79 5.514 7.650 -13.536 1.00 0.79 C ATOM 1206 CG HIS A 79 4.255 7.771 -14.359 1.00 2.65 C ATOM 1207 ND1 HIS A 79 3.883 8.861 -15.126 1.00 3.72 N ATOM 1208 CD2 HIS A 79 3.284 6.814 -14.476 1.00 4.33 C ATOM 1209 CE1 HIS A 79 2.698 8.566 -15.697 1.00 5.45 C ATOM 1210 NE2 HIS A 79 2.315 7.329 -15.318 1.00 5.86 N ATOM 0 H HIS A 79 4.624 9.709 -12.490 1.00 0.72 H new ATOM 0 HA HIS A 79 4.488 7.057 -11.759 1.00 0.68 H new ATOM 0 HB2 HIS A 79 6.218 8.422 -13.845 1.00 0.79 H new ATOM 0 HB3 HIS A 79 5.984 6.688 -13.742 1.00 0.79 H new ATOM 0 HD2 HIS A 79 3.276 5.844 -14.002 1.00 4.33 H new ATOM 0 HE1 HIS A 79 2.142 9.218 -16.355 1.00 5.45 H new ATOM 0 HE2 HIS A 79 1.458 6.855 -15.603 1.00 5.86 H new ATOM 1219 N ALA A 80 7.362 8.390 -10.896 1.00 0.69 N ATOM 1220 CA ALA A 80 8.538 8.097 -10.101 1.00 0.70 C ATOM 1221 C ALA A 80 8.134 7.546 -8.740 1.00 0.65 C ATOM 1222 O ALA A 80 8.638 6.495 -8.366 1.00 0.64 O ATOM 1223 CB ALA A 80 9.415 9.328 -9.934 1.00 0.81 C ATOM 0 H ALA A 80 7.254 9.369 -11.160 1.00 0.69 H new ATOM 0 HA ALA A 80 9.119 7.342 -10.630 1.00 0.70 H new ATOM 0 HB1 ALA A 80 10.288 9.074 -9.333 1.00 0.81 H new ATOM 0 HB2 ALA A 80 9.739 9.680 -10.914 1.00 0.81 H new ATOM 0 HB3 ALA A 80 8.848 10.114 -9.436 1.00 0.81 H new ATOM 1229 N GLU A 81 7.236 8.214 -8.001 1.00 0.64 N ATOM 1230 CA GLU A 81 6.749 7.751 -6.700 1.00 0.60 C ATOM 1231 C GLU A 81 6.360 6.280 -6.771 1.00 0.50 C ATOM 1232 O GLU A 81 6.692 5.490 -5.885 1.00 0.47 O ATOM 1233 CB GLU A 81 5.597 8.621 -6.152 1.00 0.63 C ATOM 1234 CG GLU A 81 5.981 9.429 -4.896 1.00 0.78 C ATOM 1235 CD GLU A 81 4.762 10.069 -4.192 1.00 1.79 C ATOM 1236 OE1 GLU A 81 4.028 10.803 -4.890 1.00 3.03 O ATOM 1237 OE2 GLU A 81 4.577 9.850 -2.965 1.00 2.44 O ATOM 0 H GLU A 81 6.825 9.100 -8.296 1.00 0.64 H new ATOM 0 HA GLU A 81 7.569 7.856 -5.989 1.00 0.60 H new ATOM 0 HB2 GLU A 81 5.270 9.309 -6.931 1.00 0.63 H new ATOM 0 HB3 GLU A 81 4.748 7.979 -5.916 1.00 0.63 H new ATOM 0 HG2 GLU A 81 6.497 8.774 -4.193 1.00 0.78 H new ATOM 0 HG3 GLU A 81 6.684 10.213 -5.176 1.00 0.78 H new ATOM 1244 N ARG A 82 5.716 5.888 -7.867 1.00 0.46 N ATOM 1245 CA ARG A 82 5.335 4.494 -8.030 1.00 0.37 C ATOM 1246 C ARG A 82 6.570 3.618 -8.080 1.00 0.36 C ATOM 1247 O ARG A 82 6.656 2.638 -7.347 1.00 0.34 O ATOM 1248 CB ARG A 82 4.541 4.299 -9.313 1.00 0.36 C ATOM 1249 CG ARG A 82 3.238 5.083 -9.265 1.00 0.44 C ATOM 1250 CD ARG A 82 2.772 5.353 -10.697 1.00 0.47 C ATOM 1251 NE ARG A 82 1.499 4.698 -11.017 1.00 0.63 N ATOM 1252 CZ ARG A 82 1.366 3.446 -11.477 1.00 1.52 C ATOM 1253 NH1 ARG A 82 2.447 2.696 -11.711 1.00 3.13 N ATOM 1254 NH2 ARG A 82 0.157 2.943 -11.725 1.00 1.47 N ATOM 0 H ARG A 82 5.453 6.502 -8.638 1.00 0.46 H new ATOM 0 HA ARG A 82 4.716 4.213 -7.178 1.00 0.37 H new ATOM 0 HB2 ARG A 82 5.135 4.624 -10.167 1.00 0.36 H new ATOM 0 HB3 ARG A 82 4.328 3.240 -9.457 1.00 0.36 H new ATOM 0 HG2 ARG A 82 2.479 4.521 -8.721 1.00 0.44 H new ATOM 0 HG3 ARG A 82 3.382 6.023 -8.732 1.00 0.44 H new ATOM 0 HD2 ARG A 82 2.668 6.428 -10.843 1.00 0.47 H new ATOM 0 HD3 ARG A 82 3.537 5.009 -11.393 1.00 0.47 H new ATOM 0 HE ARG A 82 0.646 5.239 -10.878 1.00 0.63 H new ATOM 0 HH11 ARG A 82 3.378 3.076 -11.540 1.00 3.13 H new ATOM 0 HH12 ARG A 82 2.341 1.744 -12.061 1.00 3.13 H new ATOM 0 HH21 ARG A 82 -0.675 3.512 -11.565 1.00 1.47 H new ATOM 0 HH22 ARG A 82 0.063 1.989 -12.075 1.00 1.47 H new ATOM 1268 N LEU A 83 7.522 3.943 -8.957 1.00 0.41 N ATOM 1269 CA LEU A 83 8.766 3.198 -9.044 1.00 0.43 C ATOM 1270 C LEU A 83 9.576 3.257 -7.758 1.00 0.45 C ATOM 1271 O LEU A 83 10.346 2.332 -7.532 1.00 0.45 O ATOM 1272 CB LEU A 83 9.644 3.630 -10.225 1.00 0.48 C ATOM 1273 CG LEU A 83 9.262 3.014 -11.577 1.00 0.48 C ATOM 1274 CD1 LEU A 83 8.765 1.570 -11.487 1.00 0.45 C ATOM 1275 CD2 LEU A 83 8.191 3.837 -12.290 1.00 0.50 C ATOM 0 H LEU A 83 7.449 4.719 -9.615 1.00 0.41 H new ATOM 0 HA LEU A 83 8.458 2.166 -9.212 1.00 0.43 H new ATOM 0 HB2 LEU A 83 9.601 4.716 -10.312 1.00 0.48 H new ATOM 0 HB3 LEU A 83 10.679 3.369 -10.003 1.00 0.48 H new ATOM 0 HG LEU A 83 10.193 3.018 -12.144 1.00 0.48 H new ATOM 0 HD11 LEU A 83 8.516 1.208 -12.485 1.00 0.45 H new ATOM 0 HD12 LEU A 83 9.546 0.942 -11.058 1.00 0.45 H new ATOM 0 HD13 LEU A 83 7.878 1.529 -10.854 1.00 0.45 H new ATOM 0 HD21 LEU A 83 7.947 3.369 -13.244 1.00 0.50 H new ATOM 0 HD22 LEU A 83 7.296 3.885 -11.670 1.00 0.50 H new ATOM 0 HD23 LEU A 83 8.565 4.846 -12.466 1.00 0.50 H new ATOM 1287 N LYS A 84 9.433 4.269 -6.896 1.00 0.49 N ATOM 1288 CA LYS A 84 10.109 4.196 -5.603 1.00 0.52 C ATOM 1289 C LYS A 84 9.565 2.982 -4.869 1.00 0.46 C ATOM 1290 O LYS A 84 10.339 2.234 -4.285 1.00 0.51 O ATOM 1291 CB LYS A 84 9.941 5.472 -4.755 1.00 0.56 C ATOM 1292 CG LYS A 84 11.016 6.550 -4.996 1.00 0.68 C ATOM 1293 CD LYS A 84 10.533 7.681 -5.908 1.00 1.03 C ATOM 1294 CE LYS A 84 11.569 8.801 -6.054 1.00 1.08 C ATOM 1295 NZ LYS A 84 11.533 9.753 -4.921 1.00 1.27 N ATOM 0 H LYS A 84 8.881 5.111 -7.060 1.00 0.49 H new ATOM 0 HA LYS A 84 11.182 4.105 -5.774 1.00 0.52 H new ATOM 0 HB2 LYS A 84 8.961 5.903 -4.961 1.00 0.56 H new ATOM 0 HB3 LYS A 84 9.953 5.196 -3.701 1.00 0.56 H new ATOM 0 HG2 LYS A 84 11.324 6.969 -4.038 1.00 0.68 H new ATOM 0 HG3 LYS A 84 11.897 6.085 -5.438 1.00 0.68 H new ATOM 0 HD2 LYS A 84 10.300 7.275 -6.893 1.00 1.03 H new ATOM 0 HD3 LYS A 84 9.608 8.096 -5.508 1.00 1.03 H new ATOM 0 HE2 LYS A 84 12.565 8.364 -6.127 1.00 1.08 H new ATOM 0 HE3 LYS A 84 11.389 9.340 -6.984 1.00 1.08 H new ATOM 0 HZ1 LYS A 84 12.251 10.491 -5.065 1.00 1.27 H new ATOM 0 HZ2 LYS A 84 10.592 10.191 -4.866 1.00 1.27 H new ATOM 0 HZ3 LYS A 84 11.731 9.246 -4.035 1.00 1.27 H new ATOM 1309 N VAL A 85 8.254 2.750 -4.911 1.00 0.39 N ATOM 1310 CA VAL A 85 7.703 1.558 -4.294 1.00 0.33 C ATOM 1311 C VAL A 85 8.093 0.291 -5.037 1.00 0.32 C ATOM 1312 O VAL A 85 8.648 -0.597 -4.411 1.00 0.40 O ATOM 1313 CB VAL A 85 6.200 1.696 -4.063 1.00 0.30 C ATOM 1314 CG1 VAL A 85 5.636 0.397 -3.483 1.00 0.38 C ATOM 1315 CG2 VAL A 85 6.066 2.807 -3.031 1.00 0.43 C ATOM 0 H VAL A 85 7.570 3.361 -5.358 1.00 0.39 H new ATOM 0 HA VAL A 85 8.153 1.457 -3.307 1.00 0.33 H new ATOM 0 HB VAL A 85 5.662 1.910 -4.987 1.00 0.30 H new ATOM 0 HG11 VAL A 85 4.563 0.506 -3.322 1.00 0.38 H new ATOM 0 HG12 VAL A 85 5.817 -0.421 -4.180 1.00 0.38 H new ATOM 0 HG13 VAL A 85 6.125 0.180 -2.533 1.00 0.38 H new ATOM 0 HG21 VAL A 85 5.012 2.971 -2.807 1.00 0.43 H new ATOM 0 HG22 VAL A 85 6.590 2.522 -2.119 1.00 0.43 H new ATOM 0 HG23 VAL A 85 6.500 3.725 -3.427 1.00 0.43 H new ATOM 1325 N GLN A 86 7.833 0.158 -6.336 1.00 0.34 N ATOM 1326 CA GLN A 86 8.161 -1.069 -7.060 1.00 0.38 C ATOM 1327 C GLN A 86 9.615 -1.484 -6.818 1.00 0.41 C ATOM 1328 O GLN A 86 9.900 -2.662 -6.625 1.00 0.51 O ATOM 1329 CB GLN A 86 7.884 -0.880 -8.565 1.00 0.45 C ATOM 1330 CG GLN A 86 6.642 -1.635 -9.052 1.00 0.66 C ATOM 1331 CD GLN A 86 6.995 -2.784 -9.990 1.00 1.07 C ATOM 1332 OE1 GLN A 86 7.058 -2.610 -11.199 1.00 1.63 O ATOM 1333 NE2 GLN A 86 7.232 -3.974 -9.454 1.00 2.16 N ATOM 0 H GLN A 86 7.398 0.882 -6.908 1.00 0.34 H new ATOM 0 HA GLN A 86 7.527 -1.872 -6.685 1.00 0.38 H new ATOM 0 HB2 GLN A 86 7.760 0.183 -8.774 1.00 0.45 H new ATOM 0 HB3 GLN A 86 8.751 -1.217 -9.132 1.00 0.45 H new ATOM 0 HG2 GLN A 86 6.096 -2.025 -8.193 1.00 0.66 H new ATOM 0 HG3 GLN A 86 5.976 -0.941 -9.565 1.00 0.66 H new ATOM 0 HE21 GLN A 86 7.174 -4.099 -8.443 1.00 2.16 H new ATOM 0 HE22 GLN A 86 7.472 -4.764 -10.053 1.00 2.16 H new ATOM 1342 N LYS A 87 10.525 -0.510 -6.815 1.00 0.41 N ATOM 1343 CA LYS A 87 11.930 -0.694 -6.516 1.00 0.50 C ATOM 1344 C LYS A 87 12.123 -1.185 -5.081 1.00 0.51 C ATOM 1345 O LYS A 87 12.697 -2.246 -4.861 1.00 0.58 O ATOM 1346 CB LYS A 87 12.630 0.646 -6.766 1.00 0.69 C ATOM 1347 CG LYS A 87 14.125 0.511 -6.521 1.00 0.73 C ATOM 1348 CD LYS A 87 14.856 1.829 -6.772 1.00 0.79 C ATOM 1349 CE LYS A 87 16.259 1.456 -7.238 1.00 1.66 C ATOM 1350 NZ LYS A 87 17.223 2.564 -7.075 1.00 1.94 N ATOM 0 H LYS A 87 10.288 0.459 -7.029 1.00 0.41 H new ATOM 0 HA LYS A 87 12.366 -1.460 -7.157 1.00 0.50 H new ATOM 0 HB2 LYS A 87 12.450 0.973 -7.790 1.00 0.69 H new ATOM 0 HB3 LYS A 87 12.214 1.410 -6.109 1.00 0.69 H new ATOM 0 HG2 LYS A 87 14.299 0.187 -5.495 1.00 0.73 H new ATOM 0 HG3 LYS A 87 14.533 -0.262 -7.172 1.00 0.73 H new ATOM 0 HD2 LYS A 87 14.340 2.422 -7.527 1.00 0.79 H new ATOM 0 HD3 LYS A 87 14.895 2.432 -5.864 1.00 0.79 H new ATOM 0 HE2 LYS A 87 16.607 0.590 -6.675 1.00 1.66 H new ATOM 0 HE3 LYS A 87 16.224 1.161 -8.287 1.00 1.66 H new ATOM 0 HZ1 LYS A 87 18.161 2.260 -7.406 1.00 1.94 H new ATOM 0 HZ2 LYS A 87 16.908 3.383 -7.633 1.00 1.94 H new ATOM 0 HZ3 LYS A 87 17.280 2.830 -6.071 1.00 1.94 H new ATOM 1364 N ASN A 88 11.684 -0.398 -4.099 1.00 0.49 N ATOM 1365 CA ASN A 88 11.909 -0.673 -2.684 1.00 0.51 C ATOM 1366 C ASN A 88 10.982 -1.770 -2.157 1.00 0.64 C ATOM 1367 O ASN A 88 11.025 -2.073 -0.968 1.00 1.06 O ATOM 1368 CB ASN A 88 11.714 0.615 -1.863 1.00 0.55 C ATOM 1369 CG ASN A 88 12.877 1.589 -2.019 1.00 0.51 C ATOM 1370 OD1 ASN A 88 13.368 1.835 -3.118 1.00 0.96 O ATOM 1371 ND2 ASN A 88 13.364 2.149 -0.918 1.00 1.21 N ATOM 0 H ASN A 88 11.156 0.458 -4.268 1.00 0.49 H new ATOM 0 HA ASN A 88 12.934 -1.029 -2.577 1.00 0.51 H new ATOM 0 HB2 ASN A 88 10.791 1.104 -2.174 1.00 0.55 H new ATOM 0 HB3 ASN A 88 11.599 0.357 -0.810 1.00 0.55 H new ATOM 0 HD21 ASN A 88 14.154 2.791 -0.979 1.00 1.21 H new ATOM 0 HD22 ASN A 88 12.948 1.937 -0.011 1.00 1.21 H new ATOM 1378 N ALA A 89 10.119 -2.332 -3.004 1.00 0.38 N ATOM 1379 CA ALA A 89 9.067 -3.248 -2.614 1.00 0.43 C ATOM 1380 C ALA A 89 8.659 -4.075 -3.835 1.00 0.36 C ATOM 1381 O ALA A 89 7.550 -3.918 -4.361 1.00 0.31 O ATOM 1382 CB ALA A 89 7.904 -2.414 -2.079 1.00 0.53 C ATOM 0 H ALA A 89 10.140 -2.152 -4.008 1.00 0.38 H new ATOM 0 HA ALA A 89 9.394 -3.939 -1.837 1.00 0.43 H new ATOM 0 HB1 ALA A 89 7.092 -3.075 -1.775 1.00 0.53 H new ATOM 0 HB2 ALA A 89 8.238 -1.832 -1.220 1.00 0.53 H new ATOM 0 HB3 ALA A 89 7.551 -1.740 -2.859 1.00 0.53 H new ATOM 1388 N PRO A 90 9.547 -4.961 -4.309 1.00 0.53 N ATOM 1389 CA PRO A 90 9.373 -5.723 -5.540 1.00 0.67 C ATOM 1390 C PRO A 90 8.454 -6.930 -5.302 1.00 0.92 C ATOM 1391 O PRO A 90 8.840 -8.075 -5.523 1.00 2.00 O ATOM 1392 CB PRO A 90 10.803 -6.121 -5.930 1.00 0.88 C ATOM 1393 CG PRO A 90 11.497 -6.297 -4.578 1.00 0.91 C ATOM 1394 CD PRO A 90 10.869 -5.184 -3.744 1.00 0.71 C ATOM 0 HA PRO A 90 8.888 -5.162 -6.339 1.00 0.67 H new ATOM 0 HB2 PRO A 90 10.820 -7.041 -6.514 1.00 0.88 H new ATOM 0 HB3 PRO A 90 11.285 -5.352 -6.533 1.00 0.88 H new ATOM 0 HG2 PRO A 90 11.310 -7.282 -4.150 1.00 0.91 H new ATOM 0 HG3 PRO A 90 12.578 -6.185 -4.658 1.00 0.91 H new ATOM 0 HD2 PRO A 90 10.802 -5.472 -2.695 1.00 0.71 H new ATOM 0 HD3 PRO A 90 11.471 -4.276 -3.787 1.00 0.71 H new ATOM 1402 N LYS A 91 7.238 -6.672 -4.812 1.00 0.42 N ATOM 1403 CA LYS A 91 6.285 -7.644 -4.291 1.00 0.45 C ATOM 1404 C LYS A 91 5.058 -6.919 -3.746 1.00 0.41 C ATOM 1405 O LYS A 91 3.947 -7.202 -4.182 1.00 0.46 O ATOM 1406 CB LYS A 91 6.925 -8.573 -3.241 1.00 0.58 C ATOM 1407 CG LYS A 91 7.833 -7.868 -2.212 1.00 1.28 C ATOM 1408 CD LYS A 91 9.269 -8.407 -2.251 1.00 1.80 C ATOM 1409 CE LYS A 91 9.423 -9.588 -1.288 1.00 1.93 C ATOM 1410 NZ LYS A 91 10.331 -10.618 -1.827 1.00 2.60 N ATOM 0 H LYS A 91 6.875 -5.720 -4.768 1.00 0.42 H new ATOM 0 HA LYS A 91 5.967 -8.291 -5.108 1.00 0.45 H new ATOM 0 HB2 LYS A 91 6.130 -9.093 -2.706 1.00 0.58 H new ATOM 0 HB3 LYS A 91 7.510 -9.333 -3.759 1.00 0.58 H new ATOM 0 HG2 LYS A 91 7.842 -6.796 -2.410 1.00 1.28 H new ATOM 0 HG3 LYS A 91 7.421 -8.004 -1.212 1.00 1.28 H new ATOM 0 HD2 LYS A 91 9.519 -8.721 -3.264 1.00 1.80 H new ATOM 0 HD3 LYS A 91 9.969 -7.616 -1.981 1.00 1.80 H new ATOM 0 HE2 LYS A 91 9.805 -9.230 -0.332 1.00 1.93 H new ATOM 0 HE3 LYS A 91 8.445 -10.030 -1.095 1.00 1.93 H new ATOM 0 HZ1 LYS A 91 10.410 -11.401 -1.147 1.00 2.60 H new ATOM 0 HZ2 LYS A 91 9.953 -10.977 -2.727 1.00 2.60 H new ATOM 0 HZ3 LYS A 91 11.271 -10.203 -1.987 1.00 2.60 H new ATOM 1424 N THR A 92 5.230 -5.951 -2.841 1.00 0.36 N ATOM 1425 CA THR A 92 4.113 -5.195 -2.282 1.00 0.34 C ATOM 1426 C THR A 92 3.290 -4.565 -3.391 1.00 0.34 C ATOM 1427 O THR A 92 2.066 -4.669 -3.399 1.00 0.39 O ATOM 1428 CB THR A 92 4.644 -4.103 -1.353 1.00 0.29 C ATOM 1429 OG1 THR A 92 5.724 -4.636 -0.636 1.00 0.37 O ATOM 1430 CG2 THR A 92 3.586 -3.612 -0.367 1.00 0.33 C ATOM 0 H THR A 92 6.142 -5.673 -2.479 1.00 0.36 H new ATOM 0 HA THR A 92 3.477 -5.877 -1.718 1.00 0.34 H new ATOM 0 HB THR A 92 4.942 -3.248 -1.960 1.00 0.29 H new ATOM 0 HG1 THR A 92 5.397 -5.041 0.195 1.00 0.37 H new ATOM 0 HG21 THR A 92 4.014 -2.837 0.270 1.00 0.33 H new ATOM 0 HG22 THR A 92 2.738 -3.203 -0.917 1.00 0.33 H new ATOM 0 HG23 THR A 92 3.250 -4.445 0.251 1.00 0.33 H new ATOM 1438 N PHE A 93 3.969 -3.936 -4.352 1.00 0.34 N ATOM 1439 CA PHE A 93 3.275 -3.334 -5.476 1.00 0.39 C ATOM 1440 C PHE A 93 2.463 -4.382 -6.191 1.00 0.44 C ATOM 1441 O PHE A 93 1.288 -4.174 -6.476 1.00 0.48 O ATOM 1442 CB PHE A 93 4.273 -2.700 -6.442 1.00 0.43 C ATOM 1443 CG PHE A 93 3.685 -1.615 -7.328 1.00 0.61 C ATOM 1444 CD1 PHE A 93 2.717 -1.930 -8.301 1.00 1.97 C ATOM 1445 CD2 PHE A 93 4.118 -0.283 -7.190 1.00 2.17 C ATOM 1446 CE1 PHE A 93 2.152 -0.918 -9.097 1.00 2.05 C ATOM 1447 CE2 PHE A 93 3.571 0.725 -7.998 1.00 2.27 C ATOM 1448 CZ PHE A 93 2.576 0.412 -8.940 1.00 1.08 C ATOM 0 H PHE A 93 4.984 -3.834 -4.370 1.00 0.34 H new ATOM 0 HA PHE A 93 2.611 -2.555 -5.103 1.00 0.39 H new ATOM 0 HB2 PHE A 93 5.097 -2.277 -5.868 1.00 0.43 H new ATOM 0 HB3 PHE A 93 4.694 -3.481 -7.075 1.00 0.43 H new ATOM 0 HD1 PHE A 93 2.407 -2.955 -8.437 1.00 1.97 H new ATOM 0 HD2 PHE A 93 4.874 -0.036 -6.459 1.00 2.17 H new ATOM 0 HE1 PHE A 93 1.394 -1.162 -9.827 1.00 2.05 H new ATOM 0 HE2 PHE A 93 3.915 1.744 -7.896 1.00 2.27 H new ATOM 0 HZ PHE A 93 2.138 1.194 -9.543 1.00 1.08 H new ATOM 1458 N GLN A 94 3.113 -5.505 -6.483 1.00 0.46 N ATOM 1459 CA GLN A 94 2.481 -6.579 -7.211 1.00 0.51 C ATOM 1460 C GLN A 94 1.178 -6.997 -6.533 1.00 0.46 C ATOM 1461 O GLN A 94 0.241 -7.369 -7.220 1.00 0.48 O ATOM 1462 CB GLN A 94 3.421 -7.781 -7.357 1.00 0.61 C ATOM 1463 CG GLN A 94 2.980 -8.609 -8.569 1.00 0.88 C ATOM 1464 CD GLN A 94 3.344 -10.082 -8.412 1.00 1.20 C ATOM 1465 OE1 GLN A 94 4.515 -10.431 -8.317 1.00 1.15 O ATOM 1466 NE2 GLN A 94 2.358 -10.967 -8.370 1.00 2.25 N ATOM 0 H GLN A 94 4.082 -5.687 -6.221 1.00 0.46 H new ATOM 0 HA GLN A 94 2.249 -6.211 -8.211 1.00 0.51 H new ATOM 0 HB2 GLN A 94 4.449 -7.443 -7.485 1.00 0.61 H new ATOM 0 HB3 GLN A 94 3.396 -8.391 -6.454 1.00 0.61 H new ATOM 0 HG2 GLN A 94 1.902 -8.513 -8.702 1.00 0.88 H new ATOM 0 HG3 GLN A 94 3.449 -8.213 -9.470 1.00 0.88 H new ATOM 0 HE21 GLN A 94 1.390 -10.656 -8.451 1.00 2.25 H new ATOM 0 HE22 GLN A 94 2.567 -11.959 -8.257 1.00 2.25 H new ATOM 1475 N PHE A 95 1.104 -6.932 -5.202 1.00 0.44 N ATOM 1476 CA PHE A 95 -0.054 -7.386 -4.440 1.00 0.45 C ATOM 1477 C PHE A 95 -1.294 -6.591 -4.852 1.00 0.47 C ATOM 1478 O PHE A 95 -2.309 -7.158 -5.253 1.00 0.54 O ATOM 1479 CB PHE A 95 0.265 -7.226 -2.945 1.00 0.47 C ATOM 1480 CG PHE A 95 -0.630 -7.975 -1.979 1.00 0.57 C ATOM 1481 CD1 PHE A 95 -1.988 -7.629 -1.852 1.00 0.61 C ATOM 1482 CD2 PHE A 95 -0.083 -8.969 -1.145 1.00 0.76 C ATOM 1483 CE1 PHE A 95 -2.797 -8.283 -0.905 1.00 0.75 C ATOM 1484 CE2 PHE A 95 -0.888 -9.614 -0.189 1.00 0.92 C ATOM 1485 CZ PHE A 95 -2.245 -9.273 -0.072 1.00 0.87 C ATOM 0 H PHE A 95 1.854 -6.559 -4.621 1.00 0.44 H new ATOM 0 HA PHE A 95 -0.268 -8.435 -4.643 1.00 0.45 H new ATOM 0 HB2 PHE A 95 1.293 -7.550 -2.779 1.00 0.47 H new ATOM 0 HB3 PHE A 95 0.221 -6.165 -2.698 1.00 0.47 H new ATOM 0 HD1 PHE A 95 -2.410 -6.860 -2.482 1.00 0.61 H new ATOM 0 HD2 PHE A 95 0.959 -9.237 -1.240 1.00 0.76 H new ATOM 0 HE1 PHE A 95 -3.842 -8.025 -0.818 1.00 0.75 H new ATOM 0 HE2 PHE A 95 -0.463 -10.370 0.454 1.00 0.92 H new ATOM 0 HZ PHE A 95 -2.866 -9.771 0.658 1.00 0.87 H new ATOM 1495 N ILE A 96 -1.220 -5.265 -4.746 1.00 0.47 N ATOM 1496 CA ILE A 96 -2.309 -4.396 -5.171 1.00 0.57 C ATOM 1497 C ILE A 96 -2.536 -4.586 -6.669 1.00 0.59 C ATOM 1498 O ILE A 96 -3.673 -4.635 -7.118 1.00 0.75 O ATOM 1499 CB ILE A 96 -2.002 -2.929 -4.814 1.00 0.62 C ATOM 1500 CG1 ILE A 96 -2.201 -2.636 -3.317 1.00 0.91 C ATOM 1501 CG2 ILE A 96 -2.926 -1.938 -5.517 1.00 0.72 C ATOM 1502 CD1 ILE A 96 -1.086 -3.208 -2.464 1.00 0.80 C ATOM 0 H ILE A 96 -0.412 -4.770 -4.367 1.00 0.47 H new ATOM 0 HA ILE A 96 -3.226 -4.662 -4.645 1.00 0.57 H new ATOM 0 HB ILE A 96 -0.965 -2.804 -5.126 1.00 0.62 H new ATOM 0 HG12 ILE A 96 -2.255 -1.558 -3.164 1.00 0.91 H new ATOM 0 HG13 ILE A 96 -3.154 -3.052 -2.991 1.00 0.91 H new ATOM 0 HG21 ILE A 96 -2.660 -0.922 -5.225 1.00 0.72 H new ATOM 0 HG22 ILE A 96 -2.820 -2.045 -6.597 1.00 0.72 H new ATOM 0 HG23 ILE A 96 -3.959 -2.138 -5.232 1.00 0.72 H new ATOM 0 HD11 ILE A 96 -1.273 -2.974 -1.416 1.00 0.80 H new ATOM 0 HD12 ILE A 96 -1.047 -4.290 -2.593 1.00 0.80 H new ATOM 0 HD13 ILE A 96 -0.135 -2.772 -2.769 1.00 0.80 H new ATOM 1514 N ASN A 97 -1.460 -4.692 -7.449 1.00 0.52 N ATOM 1515 CA ASN A 97 -1.535 -4.789 -8.901 1.00 0.62 C ATOM 1516 C ASN A 97 -2.364 -6.006 -9.327 1.00 0.70 C ATOM 1517 O ASN A 97 -3.087 -5.961 -10.317 1.00 0.82 O ATOM 1518 CB ASN A 97 -0.115 -4.860 -9.479 1.00 0.68 C ATOM 1519 CG ASN A 97 0.001 -4.160 -10.826 1.00 0.90 C ATOM 1520 OD1 ASN A 97 -0.482 -3.048 -10.998 1.00 1.29 O ATOM 1521 ND2 ASN A 97 0.713 -4.750 -11.776 1.00 1.69 N ATOM 0 H ASN A 97 -0.507 -4.713 -7.086 1.00 0.52 H new ATOM 0 HA ASN A 97 -2.034 -3.903 -9.293 1.00 0.62 H new ATOM 0 HB2 ASN A 97 0.583 -4.406 -8.776 1.00 0.68 H new ATOM 0 HB3 ASN A 97 0.177 -5.904 -9.589 1.00 0.68 H new ATOM 0 HD21 ASN A 97 0.866 -4.277 -12.667 1.00 1.69 H new ATOM 0 HD22 ASN A 97 1.108 -5.677 -11.616 1.00 1.69 H new ATOM 1528 N ASP A 98 -2.238 -7.094 -8.564 1.00 0.67 N ATOM 1529 CA ASP A 98 -2.975 -8.343 -8.704 1.00 0.76 C ATOM 1530 C ASP A 98 -4.464 -8.074 -8.481 1.00 0.85 C ATOM 1531 O ASP A 98 -5.323 -8.563 -9.215 1.00 1.01 O ATOM 1532 CB ASP A 98 -2.440 -9.364 -7.677 1.00 0.72 C ATOM 1533 CG ASP A 98 -1.777 -10.572 -8.336 1.00 1.39 C ATOM 1534 OD1 ASP A 98 -2.531 -11.500 -8.696 1.00 1.81 O ATOM 1535 OD2 ASP A 98 -0.527 -10.572 -8.436 1.00 2.73 O ATOM 0 H ASP A 98 -1.578 -7.124 -7.787 1.00 0.67 H new ATOM 0 HA ASP A 98 -2.841 -8.753 -9.705 1.00 0.76 H new ATOM 0 HB2 ASP A 98 -1.720 -8.872 -7.023 1.00 0.72 H new ATOM 0 HB3 ASP A 98 -3.262 -9.705 -7.047 1.00 0.72 H new