USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 445 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 NoAdj-H: A 35 HIS HD1 : A 35 HIS ND1 : A 64 ZNZN :(H bumps) USER MOD Single : A 1 GLN : amide:sc= -0.0235 X(o=-0.023,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.0656 USER MOD Single : A 19 GLN : amide:sc= -0.949 K(o=-0.95,f=-5.1!) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.929 K(o=-0.93,f=-5!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.661 X(o=-0.66,f=-0.8) USER MOD Single : A 36 GLN : amide:sc= -0.959 K(o=-0.96,f=-4.8!) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.52 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.196 K(o=-0.2,f=-2.1!) USER MOD Single : A 53 HIS : no HD1:sc= -0.0481 X(o=-0.048,f=-0.25) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 85:sc= 0.631 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -5.483 21.568 9.320 1.00 9.95 N ATOM 2 CA GLN A 1 -5.376 21.101 7.909 1.00 9.43 C ATOM 3 C GLN A 1 -5.495 19.581 7.819 1.00 8.37 C ATOM 4 O GLN A 1 -4.554 18.856 8.148 1.00 8.33 O ATOM 5 CB GLN A 1 -4.032 21.563 7.337 1.00 10.05 C ATOM 6 CG GLN A 1 -4.013 23.028 6.927 1.00 10.75 C ATOM 7 CD GLN A 1 -3.125 23.287 5.724 1.00 11.47 C ATOM 8 OE1 GLN A 1 -3.528 23.959 4.777 1.00 11.85 O ATOM 9 NE2 GLN A 1 -1.907 22.755 5.756 1.00 11.87 N ATOM 0 H1 GLN A 1 -5.399 22.604 9.350 1.00 9.95 H new ATOM 0 H2 GLN A 1 -6.404 21.284 9.711 1.00 9.95 H new ATOM 0 H3 GLN A 1 -4.721 21.142 9.885 1.00 9.95 H new ATOM 0 HA GLN A 1 -6.195 21.529 7.330 1.00 9.43 H new ATOM 0 HB2 GLN A 1 -3.253 21.393 8.080 1.00 10.05 H new ATOM 0 HB3 GLN A 1 -3.786 20.949 6.471 1.00 10.05 H new ATOM 0 HG2 GLN A 1 -5.029 23.351 6.700 1.00 10.75 H new ATOM 0 HG3 GLN A 1 -3.667 23.632 7.766 1.00 10.75 H new ATOM 0 HE21 GLN A 1 -1.612 22.204 6.562 1.00 11.87 H new ATOM 0 HE22 GLN A 1 -1.267 22.898 4.975 1.00 11.87 H new ATOM 18 N SER A 2 -6.658 19.106 7.373 1.00 7.75 N ATOM 19 CA SER A 2 -6.905 17.671 7.240 1.00 6.89 C ATOM 20 C SER A 2 -6.063 17.075 6.112 1.00 6.25 C ATOM 21 O SER A 2 -5.813 17.732 5.100 1.00 6.38 O ATOM 22 CB SER A 2 -8.389 17.405 6.979 1.00 6.75 C ATOM 23 OG SER A 2 -9.199 18.012 7.971 1.00 7.08 O ATOM 0 H SER A 2 -7.444 19.695 7.098 1.00 7.75 H new ATOM 0 HA SER A 2 -6.618 17.193 8.177 1.00 6.89 H new ATOM 0 HB2 SER A 2 -8.663 17.789 5.996 1.00 6.75 H new ATOM 0 HB3 SER A 2 -8.572 16.331 6.963 1.00 6.75 H new ATOM 0 HG SER A 2 -10.143 17.828 7.780 1.00 7.08 H new ATOM 29 N LEU A 3 -5.624 15.830 6.298 1.00 5.91 N ATOM 30 CA LEU A 3 -4.806 15.148 5.300 1.00 5.70 C ATOM 31 C LEU A 3 -5.146 13.659 5.236 1.00 4.82 C ATOM 32 O LEU A 3 -4.591 12.854 5.988 1.00 5.19 O ATOM 33 CB LEU A 3 -3.320 15.335 5.622 1.00 6.47 C ATOM 34 CG LEU A 3 -2.362 15.052 4.461 1.00 7.40 C ATOM 35 CD1 LEU A 3 -2.094 16.322 3.670 1.00 8.18 C ATOM 36 CD2 LEU A 3 -1.060 14.456 4.977 1.00 7.98 C ATOM 0 H LEU A 3 -5.822 15.275 7.131 1.00 5.91 H new ATOM 0 HA LEU A 3 -5.020 15.588 4.326 1.00 5.70 H new ATOM 0 HB2 LEU A 3 -3.164 16.359 5.960 1.00 6.47 H new ATOM 0 HB3 LEU A 3 -3.060 14.682 6.455 1.00 6.47 H new ATOM 0 HG LEU A 3 -2.831 14.327 3.796 1.00 7.40 H new ATOM 0 HD11 LEU A 3 -1.411 16.102 2.849 1.00 8.18 H new ATOM 0 HD12 LEU A 3 -3.032 16.706 3.269 1.00 8.18 H new ATOM 0 HD13 LEU A 3 -1.646 17.070 4.324 1.00 8.18 H new ATOM 0 HD21 LEU A 3 -0.391 14.261 4.138 1.00 7.98 H new ATOM 0 HD22 LEU A 3 -0.586 15.157 5.664 1.00 7.98 H new ATOM 0 HD23 LEU A 3 -1.269 13.522 5.499 1.00 7.98 H new ATOM 48 N ILE A 4 -6.058 13.301 4.334 1.00 3.99 N ATOM 49 CA ILE A 4 -6.472 11.911 4.168 1.00 3.40 C ATOM 50 C ILE A 4 -7.079 11.679 2.775 1.00 2.92 C ATOM 51 O ILE A 4 -8.102 11.006 2.626 1.00 3.39 O ATOM 52 CB ILE A 4 -7.471 11.487 5.277 1.00 3.32 C ATOM 53 CG1 ILE A 4 -7.747 9.980 5.209 1.00 3.06 C ATOM 54 CG2 ILE A 4 -8.770 12.284 5.182 1.00 3.49 C ATOM 55 CD1 ILE A 4 -7.133 9.200 6.352 1.00 3.12 C ATOM 0 H ILE A 4 -6.524 13.956 3.707 1.00 3.99 H new ATOM 0 HA ILE A 4 -5.582 11.289 4.260 1.00 3.40 H new ATOM 0 HB ILE A 4 -7.016 11.707 6.243 1.00 3.32 H new ATOM 0 HG12 ILE A 4 -8.825 9.816 5.206 1.00 3.06 H new ATOM 0 HG13 ILE A 4 -7.362 9.591 4.266 1.00 3.06 H new ATOM 0 HG21 ILE A 4 -9.451 11.966 5.971 1.00 3.49 H new ATOM 0 HG22 ILE A 4 -8.554 13.346 5.296 1.00 3.49 H new ATOM 0 HG23 ILE A 4 -9.234 12.110 4.211 1.00 3.49 H new ATOM 0 HD11 ILE A 4 -7.369 8.142 6.239 1.00 3.12 H new ATOM 0 HD12 ILE A 4 -6.051 9.333 6.344 1.00 3.12 H new ATOM 0 HD13 ILE A 4 -7.536 9.562 7.298 1.00 3.12 H new ATOM 67 N ASP A 5 -6.431 12.243 1.754 1.00 2.57 N ATOM 68 CA ASP A 5 -6.893 12.104 0.374 1.00 2.62 C ATOM 69 C ASP A 5 -5.741 11.733 -0.560 1.00 2.12 C ATOM 70 O ASP A 5 -5.862 10.806 -1.364 1.00 2.65 O ATOM 71 CB ASP A 5 -7.573 13.397 -0.099 1.00 3.35 C ATOM 72 CG ASP A 5 -6.703 14.629 0.088 1.00 4.28 C ATOM 73 OD1 ASP A 5 -6.637 15.143 1.226 1.00 4.80 O ATOM 74 OD2 ASP A 5 -6.085 15.074 -0.900 1.00 4.85 O ATOM 0 H ASP A 5 -5.584 12.801 1.858 1.00 2.57 H new ATOM 0 HA ASP A 5 -7.623 11.295 0.345 1.00 2.62 H new ATOM 0 HB2 ASP A 5 -7.833 13.299 -1.153 1.00 3.35 H new ATOM 0 HB3 ASP A 5 -8.506 13.531 0.448 1.00 3.35 H new ATOM 79 N GLU A 6 -4.624 12.455 -0.444 1.00 1.83 N ATOM 80 CA GLU A 6 -3.451 12.193 -1.273 1.00 2.10 C ATOM 81 C GLU A 6 -2.920 10.783 -1.020 1.00 2.06 C ATOM 82 O GLU A 6 -2.368 10.497 0.046 1.00 2.67 O ATOM 83 CB GLU A 6 -2.354 13.233 -1.006 1.00 2.65 C ATOM 84 CG GLU A 6 -1.921 13.314 0.452 1.00 3.30 C ATOM 85 CD GLU A 6 -1.375 14.679 0.829 1.00 3.84 C ATOM 86 OE1 GLU A 6 -2.089 15.684 0.623 1.00 4.31 O ATOM 87 OE2 GLU A 6 -0.233 14.742 1.328 1.00 4.23 O ATOM 0 H GLU A 6 -4.510 13.224 0.216 1.00 1.83 H new ATOM 0 HA GLU A 6 -3.749 12.269 -2.319 1.00 2.10 H new ATOM 0 HB2 GLU A 6 -1.485 12.996 -1.620 1.00 2.65 H new ATOM 0 HB3 GLU A 6 -2.711 14.213 -1.324 1.00 2.65 H new ATOM 0 HG2 GLU A 6 -2.771 13.078 1.092 1.00 3.30 H new ATOM 0 HG3 GLU A 6 -1.159 12.558 0.642 1.00 3.30 H new ATOM 94 N ASP A 7 -3.107 9.902 -2.006 1.00 1.91 N ATOM 95 CA ASP A 7 -2.665 8.508 -1.903 1.00 1.97 C ATOM 96 C ASP A 7 -3.298 7.801 -0.698 1.00 1.69 C ATOM 97 O ASP A 7 -2.759 6.811 -0.200 1.00 2.08 O ATOM 98 CB ASP A 7 -1.137 8.439 -1.799 1.00 2.51 C ATOM 99 CG ASP A 7 -0.435 9.191 -2.915 1.00 3.25 C ATOM 100 OD1 ASP A 7 -0.391 10.439 -2.863 1.00 3.81 O ATOM 101 OD2 ASP A 7 0.078 8.529 -3.839 1.00 3.71 O ATOM 0 H ASP A 7 -3.564 10.130 -2.889 1.00 1.91 H new ATOM 0 HA ASP A 7 -2.991 7.994 -2.807 1.00 1.97 H new ATOM 0 HB2 ASP A 7 -0.824 8.849 -0.839 1.00 2.51 H new ATOM 0 HB3 ASP A 7 -0.823 7.395 -1.817 1.00 2.51 H new ATOM 106 N ALA A 8 -4.442 8.311 -0.233 1.00 1.36 N ATOM 107 CA ALA A 8 -5.137 7.726 0.913 1.00 1.52 C ATOM 108 C ALA A 8 -6.373 6.933 0.476 1.00 1.56 C ATOM 109 O ALA A 8 -7.286 6.698 1.272 1.00 1.92 O ATOM 110 CB ALA A 8 -5.517 8.822 1.903 1.00 1.86 C ATOM 0 H ALA A 8 -4.905 9.127 -0.633 1.00 1.36 H new ATOM 0 HA ALA A 8 -4.460 7.025 1.402 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.034 8.380 2.754 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -4.616 9.328 2.249 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.173 9.542 1.414 1.00 1.86 H new ATOM 116 N VAL A 9 -6.390 6.511 -0.791 1.00 1.42 N ATOM 117 CA VAL A 9 -7.499 5.741 -1.338 1.00 1.48 C ATOM 118 C VAL A 9 -6.985 4.580 -2.182 1.00 1.38 C ATOM 119 O VAL A 9 -5.925 4.677 -2.804 1.00 1.50 O ATOM 120 CB VAL A 9 -8.439 6.618 -2.198 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.146 7.653 -1.334 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.677 7.291 -3.337 1.00 1.71 C ATOM 0 H VAL A 9 -5.640 6.694 -1.458 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.066 5.355 -0.490 1.00 1.48 H new ATOM 0 HB VAL A 9 -9.193 5.968 -2.641 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.803 8.260 -1.957 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.736 7.147 -0.570 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.406 8.294 -0.855 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.364 7.901 -3.924 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.891 7.924 -2.925 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -7.231 6.529 -3.976 1.00 1.71 H new ATOM 132 N CYS A 10 -7.738 3.482 -2.197 1.00 1.22 N ATOM 133 CA CYS A 10 -7.357 2.298 -2.961 1.00 1.15 C ATOM 134 C CYS A 10 -7.340 2.596 -4.459 1.00 1.28 C ATOM 135 O CYS A 10 -8.050 3.482 -4.935 1.00 1.45 O ATOM 136 CB CYS A 10 -8.302 1.134 -2.654 1.00 1.07 C ATOM 137 SG CYS A 10 -7.998 -0.358 -3.656 1.00 1.15 S ATOM 0 H CYS A 10 -8.617 3.389 -1.688 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.348 2.012 -2.662 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.211 0.875 -1.599 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.329 1.462 -2.814 1.00 1.07 H new ATOM 142 N SER A 11 -6.515 1.856 -5.195 1.00 1.24 N ATOM 143 CA SER A 11 -6.392 2.041 -6.638 1.00 1.40 C ATOM 144 C SER A 11 -7.072 0.909 -7.412 1.00 1.40 C ATOM 145 O SER A 11 -7.546 1.118 -8.529 1.00 1.56 O ATOM 146 CB SER A 11 -4.916 2.126 -7.036 1.00 1.47 C ATOM 147 OG SER A 11 -4.708 3.121 -8.024 1.00 1.98 O ATOM 0 H SER A 11 -5.920 1.120 -4.814 1.00 1.24 H new ATOM 0 HA SER A 11 -6.893 2.974 -6.894 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.312 2.351 -6.157 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.582 1.159 -7.414 1.00 1.47 H new ATOM 0 HG SER A 11 -3.757 3.155 -8.259 1.00 1.98 H new ATOM 153 N ILE A 12 -7.117 -0.289 -6.820 1.00 1.28 N ATOM 154 CA ILE A 12 -7.738 -1.438 -7.467 1.00 1.31 C ATOM 155 C ILE A 12 -9.254 -1.274 -7.554 1.00 1.40 C ATOM 156 O ILE A 12 -9.879 -1.723 -8.515 1.00 1.61 O ATOM 157 CB ILE A 12 -7.420 -2.750 -6.711 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.967 -3.174 -6.950 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.379 -3.860 -7.129 1.00 1.31 C ATOM 160 CD1 ILE A 12 -5.033 -2.815 -5.811 1.00 1.25 C ATOM 0 H ILE A 12 -6.730 -0.483 -5.896 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.323 -1.493 -8.473 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.552 -2.568 -5.644 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.934 -4.252 -7.110 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.607 -2.705 -7.865 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -8.137 -4.773 -6.585 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.402 -3.562 -6.901 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.284 -4.039 -8.200 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -4.023 -3.146 -6.051 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -5.036 -1.735 -5.665 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.368 -3.306 -4.897 1.00 1.25 H new ATOM 172 N CYS A 13 -9.840 -0.655 -6.531 1.00 1.32 N ATOM 173 CA CYS A 13 -11.284 -0.465 -6.480 1.00 1.45 C ATOM 174 C CYS A 13 -11.684 0.989 -6.167 1.00 1.60 C ATOM 175 O CYS A 13 -12.875 1.299 -6.103 1.00 1.99 O ATOM 176 CB CYS A 13 -11.868 -1.423 -5.442 1.00 1.73 C ATOM 177 SG CYS A 13 -11.702 -0.856 -3.717 1.00 1.95 S ATOM 0 H CYS A 13 -9.336 -0.278 -5.728 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.691 -0.683 -7.468 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.925 -1.577 -5.661 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.377 -2.391 -5.542 1.00 1.73 H new ATOM 182 N MET A 14 -10.696 1.877 -5.982 1.00 1.69 N ATOM 183 CA MET A 14 -10.960 3.291 -5.689 1.00 2.17 C ATOM 184 C MET A 14 -11.827 3.443 -4.443 1.00 2.06 C ATOM 185 O MET A 14 -13.027 3.717 -4.536 1.00 2.62 O ATOM 186 CB MET A 14 -11.624 3.978 -6.888 1.00 2.86 C ATOM 187 CG MET A 14 -11.280 5.454 -7.018 1.00 3.62 C ATOM 188 SD MET A 14 -11.039 5.958 -8.733 1.00 4.59 S ATOM 189 CE MET A 14 -10.638 7.690 -8.529 1.00 5.20 C ATOM 0 H MET A 14 -9.705 1.639 -6.031 1.00 1.69 H new ATOM 0 HA MET A 14 -10.003 3.775 -5.497 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.325 3.463 -7.801 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.705 3.873 -6.802 1.00 2.86 H new ATOM 0 HG2 MET A 14 -12.078 6.050 -6.576 1.00 3.62 H new ATOM 0 HG3 MET A 14 -10.374 5.664 -6.450 1.00 3.62 H new ATOM 0 HE1 MET A 14 -10.462 8.140 -9.506 1.00 5.20 H new ATOM 0 HE2 MET A 14 -11.467 8.200 -8.039 1.00 5.20 H new ATOM 0 HE3 MET A 14 -9.741 7.786 -7.918 1.00 5.20 H new ATOM 199 N ASP A 15 -11.208 3.272 -3.275 1.00 1.75 N ATOM 200 CA ASP A 15 -11.916 3.392 -2.000 1.00 1.84 C ATOM 201 C ASP A 15 -10.945 3.700 -0.861 1.00 1.75 C ATOM 202 O ASP A 15 -9.940 3.006 -0.681 1.00 2.34 O ATOM 203 CB ASP A 15 -12.696 2.107 -1.686 1.00 2.15 C ATOM 204 CG ASP A 15 -14.097 2.107 -2.275 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.820 3.108 -2.095 1.00 2.91 O ATOM 206 OD2 ASP A 15 -14.471 1.103 -2.916 1.00 3.12 O ATOM 0 H ASP A 15 -10.217 3.050 -3.185 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.621 4.219 -2.091 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -12.145 1.250 -2.073 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.762 1.983 -0.605 1.00 2.15 H new ATOM 211 N GLY A 16 -11.250 4.747 -0.095 1.00 1.75 N ATOM 212 CA GLY A 16 -10.405 5.142 1.023 1.00 1.76 C ATOM 213 C GLY A 16 -10.941 4.652 2.352 1.00 1.79 C ATOM 214 O GLY A 16 -11.123 5.441 3.280 1.00 2.31 O ATOM 0 H GLY A 16 -12.074 5.333 -0.230 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.400 4.748 0.872 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.322 6.229 1.046 1.00 1.76 H new ATOM 218 N GLU A 17 -11.200 3.347 2.443 1.00 1.63 N ATOM 219 CA GLU A 17 -11.726 2.747 3.666 1.00 1.86 C ATOM 220 C GLU A 17 -11.075 1.393 3.936 1.00 2.02 C ATOM 221 O GLU A 17 -11.032 0.528 3.058 1.00 2.77 O ATOM 222 CB GLU A 17 -13.246 2.588 3.566 1.00 2.00 C ATOM 223 CG GLU A 17 -14.023 3.692 4.270 1.00 2.22 C ATOM 224 CD GLU A 17 -13.837 3.674 5.776 1.00 2.84 C ATOM 225 OE1 GLU A 17 -14.075 2.615 6.394 1.00 3.24 O ATOM 226 OE2 GLU A 17 -13.450 4.721 6.338 1.00 3.35 O ATOM 0 H GLU A 17 -11.053 2.685 1.681 1.00 1.63 H new ATOM 0 HA GLU A 17 -11.490 3.411 4.497 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.532 2.568 2.514 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -13.531 1.626 3.992 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -13.705 4.659 3.881 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -15.083 3.588 4.038 1.00 2.22 H new ATOM 233 N SER A 18 -10.563 1.218 5.156 1.00 1.91 N ATOM 234 CA SER A 18 -9.908 -0.030 5.547 1.00 2.27 C ATOM 235 C SER A 18 -10.848 -0.925 6.357 1.00 2.49 C ATOM 236 O SER A 18 -11.479 -0.472 7.313 1.00 3.16 O ATOM 237 CB SER A 18 -8.644 0.263 6.362 1.00 2.71 C ATOM 238 OG SER A 18 -7.638 -0.701 6.108 1.00 3.39 O ATOM 0 H SER A 18 -10.590 1.926 5.890 1.00 1.91 H new ATOM 0 HA SER A 18 -9.635 -0.559 4.634 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.270 1.257 6.115 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.886 0.269 7.425 1.00 2.71 H new ATOM 0 HG SER A 18 -6.842 -0.490 6.639 1.00 3.39 H new ATOM 244 N GLN A 19 -10.923 -2.202 5.969 1.00 2.13 N ATOM 245 CA GLN A 19 -11.777 -3.179 6.657 1.00 2.49 C ATOM 246 C GLN A 19 -11.145 -4.575 6.633 1.00 2.28 C ATOM 247 O GLN A 19 -10.204 -4.822 5.885 1.00 2.07 O ATOM 248 CB GLN A 19 -13.162 -3.225 6.009 1.00 2.82 C ATOM 249 CG GLN A 19 -14.075 -2.092 6.448 1.00 3.40 C ATOM 250 CD GLN A 19 -14.452 -1.170 5.302 1.00 4.01 C ATOM 251 OE1 GLN A 19 -13.599 -0.486 4.738 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.734 -1.147 4.952 1.00 4.46 N ATOM 0 H GLN A 19 -10.402 -2.585 5.180 1.00 2.13 H new ATOM 0 HA GLN A 19 -11.878 -2.864 7.695 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.049 -3.191 4.925 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.636 -4.177 6.250 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.981 -2.510 6.887 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -13.581 -1.513 7.228 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -16.408 -1.731 5.447 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -16.044 -0.546 4.188 1.00 4.46 H new ATOM 261 N ASN A 20 -11.672 -5.483 7.457 1.00 2.65 N ATOM 262 CA ASN A 20 -11.154 -6.857 7.527 1.00 2.67 C ATOM 263 C ASN A 20 -11.136 -7.517 6.150 1.00 2.02 C ATOM 264 O ASN A 20 -10.104 -8.031 5.716 1.00 2.36 O ATOM 265 CB ASN A 20 -11.999 -7.698 8.490 1.00 3.28 C ATOM 266 CG ASN A 20 -11.735 -7.370 9.948 1.00 4.11 C ATOM 267 OD1 ASN A 20 -11.226 -6.299 10.277 1.00 4.65 O ATOM 268 ND2 ASN A 20 -12.086 -8.296 10.836 1.00 4.67 N ATOM 0 H ASN A 20 -12.454 -5.296 8.084 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.130 -6.804 7.896 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -13.055 -7.539 8.272 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.794 -8.755 8.318 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -11.936 -8.131 11.831 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -12.505 -9.171 10.522 1.00 4.67 H new ATOM 275 N SER A 21 -12.281 -7.496 5.468 1.00 1.75 N ATOM 276 CA SER A 21 -12.393 -8.090 4.135 1.00 1.96 C ATOM 277 C SER A 21 -11.455 -7.395 3.146 1.00 1.96 C ATOM 278 O SER A 21 -10.921 -8.031 2.239 1.00 2.67 O ATOM 279 CB SER A 21 -13.837 -8.006 3.631 1.00 2.65 C ATOM 280 OG SER A 21 -14.073 -8.950 2.597 1.00 3.14 O ATOM 0 H SER A 21 -13.143 -7.075 5.815 1.00 1.75 H new ATOM 0 HA SER A 21 -12.103 -9.138 4.209 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.525 -8.187 4.457 1.00 2.65 H new ATOM 0 HB3 SER A 21 -14.039 -7.000 3.263 1.00 2.65 H new ATOM 0 HG SER A 21 -15.002 -8.877 2.294 1.00 3.14 H new ATOM 286 N ASN A 22 -11.268 -6.084 3.326 1.00 1.45 N ATOM 287 CA ASN A 22 -10.402 -5.299 2.452 1.00 1.59 C ATOM 288 C ASN A 22 -9.689 -4.202 3.244 1.00 1.50 C ATOM 289 O ASN A 22 -10.225 -3.106 3.416 1.00 1.99 O ATOM 290 CB ASN A 22 -11.224 -4.674 1.319 1.00 2.13 C ATOM 291 CG ASN A 22 -10.977 -5.335 -0.025 1.00 2.62 C ATOM 292 OD1 ASN A 22 -10.413 -4.725 -0.933 1.00 3.11 O ATOM 293 ND2 ASN A 22 -11.404 -6.586 -0.164 1.00 3.14 N ATOM 0 H ASN A 22 -11.708 -5.546 4.073 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.651 -5.964 2.025 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -12.284 -4.745 1.564 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.985 -3.613 1.246 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -11.269 -7.076 -1.048 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -11.867 -7.056 0.614 1.00 3.14 H new ATOM 300 N VAL A 23 -8.481 -4.501 3.730 1.00 1.22 N ATOM 301 CA VAL A 23 -7.710 -3.522 4.504 1.00 1.33 C ATOM 302 C VAL A 23 -6.792 -2.715 3.595 1.00 1.18 C ATOM 303 O VAL A 23 -5.853 -3.254 3.007 1.00 1.44 O ATOM 304 CB VAL A 23 -6.857 -4.165 5.626 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.656 -4.283 6.915 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.317 -5.522 5.200 1.00 1.50 C ATOM 0 H VAL A 23 -8.019 -5.402 3.604 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.448 -2.872 4.974 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.006 -3.510 5.811 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.035 -4.737 7.687 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -7.971 -3.291 7.240 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.534 -4.905 6.743 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.723 -5.947 6.009 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -7.148 -6.189 4.971 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.693 -5.403 4.315 1.00 1.50 H new ATOM 316 N ILE A 24 -7.077 -1.418 3.488 1.00 0.95 N ATOM 317 CA ILE A 24 -6.286 -0.522 2.658 1.00 0.84 C ATOM 318 C ILE A 24 -4.950 -0.199 3.333 1.00 0.93 C ATOM 319 O ILE A 24 -4.883 0.593 4.274 1.00 1.20 O ATOM 320 CB ILE A 24 -7.067 0.776 2.339 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.323 1.599 1.290 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.316 1.600 3.598 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.202 2.608 0.592 1.00 1.07 C ATOM 0 H ILE A 24 -7.854 -0.966 3.970 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.080 -1.030 1.716 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.039 0.493 1.935 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.493 2.119 1.768 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.893 0.926 0.548 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.866 2.504 3.338 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.898 1.013 4.308 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.362 1.873 4.049 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.612 3.159 -0.141 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -8.018 2.092 0.087 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.611 3.303 1.325 1.00 1.07 H new ATOM 335 N LEU A 25 -3.886 -0.842 2.855 1.00 0.83 N ATOM 336 CA LEU A 25 -2.553 -0.651 3.419 1.00 0.96 C ATOM 337 C LEU A 25 -1.755 0.383 2.631 1.00 0.97 C ATOM 338 O LEU A 25 -1.815 0.420 1.400 1.00 0.91 O ATOM 339 CB LEU A 25 -1.793 -1.980 3.451 1.00 1.00 C ATOM 340 CG LEU A 25 -2.632 -3.198 3.855 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.883 -4.488 3.566 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.018 -3.115 5.327 1.00 2.07 C ATOM 0 H LEU A 25 -3.922 -1.501 2.077 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.676 -0.281 4.437 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.368 -2.162 2.464 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.958 -1.887 4.145 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.546 -3.198 3.260 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.497 -5.339 3.860 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.664 -4.550 2.500 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.950 -4.501 4.130 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.613 -3.987 5.597 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.116 -3.088 5.939 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.601 -2.210 5.500 1.00 2.07 H new ATOM 354 N PHE A 26 -1.006 1.219 3.352 1.00 1.12 N ATOM 355 CA PHE A 26 -0.185 2.253 2.729 1.00 1.20 C ATOM 356 C PHE A 26 1.225 1.734 2.466 1.00 1.32 C ATOM 357 O PHE A 26 1.699 0.828 3.154 1.00 1.44 O ATOM 358 CB PHE A 26 -0.122 3.499 3.621 1.00 1.34 C ATOM 359 CG PHE A 26 -1.353 4.361 3.552 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.618 3.799 3.624 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.244 5.737 3.418 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.750 4.588 3.564 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.373 6.532 3.358 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.627 5.956 3.431 1.00 1.79 C ATOM 0 H PHE A 26 -0.953 1.198 4.370 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.644 2.522 1.777 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.034 3.187 4.654 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.744 4.096 3.334 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.720 2.729 3.729 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.266 6.192 3.360 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.729 4.135 3.621 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.275 7.603 3.254 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.510 6.576 3.384 1.00 1.79 H new ATOM 374 N CYS A 27 1.889 2.311 1.466 1.00 1.41 N ATOM 375 CA CYS A 27 3.247 1.900 1.109 1.00 1.61 C ATOM 376 C CYS A 27 4.255 2.297 2.188 1.00 1.74 C ATOM 377 O CYS A 27 3.885 2.757 3.273 1.00 1.77 O ATOM 378 CB CYS A 27 3.654 2.553 -0.215 1.00 1.85 C ATOM 379 SG CYS A 27 3.870 1.396 -1.601 1.00 2.57 S ATOM 0 H CYS A 27 1.511 3.063 0.890 1.00 1.41 H new ATOM 0 HA CYS A 27 3.251 0.814 1.013 1.00 1.61 H new ATOM 0 HB2 CYS A 27 2.898 3.289 -0.489 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.587 3.096 -0.064 1.00 1.85 H new ATOM 384 N ASP A 28 5.534 2.133 1.864 1.00 1.97 N ATOM 385 CA ASP A 28 6.619 2.489 2.769 1.00 2.26 C ATOM 386 C ASP A 28 7.506 3.581 2.163 1.00 1.98 C ATOM 387 O ASP A 28 8.107 4.374 2.890 1.00 2.42 O ATOM 388 CB ASP A 28 7.464 1.254 3.098 1.00 2.91 C ATOM 389 CG ASP A 28 7.865 1.191 4.563 1.00 3.83 C ATOM 390 OD1 ASP A 28 8.199 2.249 5.140 1.00 4.25 O ATOM 391 OD2 ASP A 28 7.847 0.081 5.131 1.00 4.50 O ATOM 0 H ASP A 28 5.845 1.751 0.971 1.00 1.97 H new ATOM 0 HA ASP A 28 6.177 2.875 3.687 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.903 0.356 2.840 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.362 1.258 2.480 1.00 2.91 H new ATOM 396 N MET A 29 7.594 3.604 0.829 1.00 1.83 N ATOM 397 CA MET A 29 8.413 4.583 0.122 1.00 2.30 C ATOM 398 C MET A 29 7.598 5.355 -0.935 1.00 2.71 C ATOM 399 O MET A 29 8.167 6.033 -1.794 1.00 3.26 O ATOM 400 CB MET A 29 9.591 3.846 -0.534 1.00 2.40 C ATOM 401 CG MET A 29 10.474 4.717 -1.410 1.00 2.84 C ATOM 402 SD MET A 29 12.230 4.370 -1.183 1.00 3.41 S ATOM 403 CE MET A 29 12.967 5.605 -2.250 1.00 3.85 C ATOM 0 H MET A 29 7.104 2.950 0.218 1.00 1.83 H new ATOM 0 HA MET A 29 8.780 5.321 0.835 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.205 3.401 0.249 1.00 2.40 H new ATOM 0 HB3 MET A 29 9.199 3.027 -1.137 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.209 4.562 -2.456 1.00 2.84 H new ATOM 0 HG3 MET A 29 10.282 5.766 -1.185 1.00 2.84 H new ATOM 0 HE1 MET A 29 14.053 5.515 -2.215 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.623 5.453 -3.273 1.00 3.85 H new ATOM 0 HE3 MET A 29 12.674 6.599 -1.912 1.00 3.85 H new ATOM 413 N CYS A 30 6.265 5.253 -0.873 1.00 2.69 N ATOM 414 CA CYS A 30 5.402 5.942 -1.839 1.00 3.19 C ATOM 415 C CYS A 30 4.126 6.497 -1.205 1.00 2.97 C ATOM 416 O CYS A 30 3.624 7.533 -1.639 1.00 3.58 O ATOM 417 CB CYS A 30 5.024 4.996 -2.980 1.00 4.05 C ATOM 418 SG CYS A 30 6.361 3.874 -3.484 1.00 5.06 S ATOM 0 H CYS A 30 5.765 4.706 -0.172 1.00 2.69 H new ATOM 0 HA CYS A 30 5.977 6.786 -2.220 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.161 4.403 -2.676 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.716 5.588 -3.842 1.00 4.05 H new ATOM 423 N ASN A 31 3.588 5.786 -0.204 1.00 2.45 N ATOM 424 CA ASN A 31 2.351 6.179 0.475 1.00 2.64 C ATOM 425 C ASN A 31 1.122 5.686 -0.296 1.00 2.09 C ATOM 426 O ASN A 31 -0.008 6.050 0.034 1.00 2.28 O ATOM 427 CB ASN A 31 2.266 7.703 0.670 1.00 3.36 C ATOM 428 CG ASN A 31 3.550 8.306 1.222 1.00 4.18 C ATOM 429 OD1 ASN A 31 4.145 9.191 0.607 1.00 4.78 O ATOM 430 ND2 ASN A 31 3.983 7.834 2.386 1.00 4.65 N ATOM 0 H ASN A 31 3.999 4.924 0.155 1.00 2.45 H new ATOM 0 HA ASN A 31 2.366 5.710 1.459 1.00 2.64 H new ATOM 0 HB2 ASN A 31 2.032 8.173 -0.285 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.443 7.931 1.348 1.00 3.36 H new ATOM 0 HD21 ASN A 31 4.837 8.206 2.801 1.00 4.65 H new ATOM 0 HD22 ASN A 31 3.461 7.100 2.865 1.00 4.65 H new ATOM 437 N LEU A 32 1.342 4.845 -1.318 1.00 1.69 N ATOM 438 CA LEU A 32 0.245 4.305 -2.109 1.00 1.44 C ATOM 439 C LEU A 32 -0.657 3.434 -1.240 1.00 1.30 C ATOM 440 O LEU A 32 -0.170 2.625 -0.448 1.00 1.46 O ATOM 441 CB LEU A 32 0.790 3.493 -3.286 1.00 1.76 C ATOM 442 CG LEU A 32 -0.207 3.245 -4.417 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.505 3.223 -5.761 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.963 1.945 -4.185 1.00 2.03 C ATOM 0 H LEU A 32 2.268 4.530 -1.609 1.00 1.69 H new ATOM 0 HA LEU A 32 -0.344 5.135 -2.499 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.658 4.011 -3.694 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.140 2.530 -2.913 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.928 4.062 -4.428 1.00 1.62 H new ATOM 0 HD11 LEU A 32 -0.221 3.045 -6.554 1.00 2.10 H new ATOM 0 HD12 LEU A 32 0.997 4.181 -5.928 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.250 2.427 -5.765 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.669 1.784 -5.000 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.257 1.115 -4.147 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.506 2.003 -3.241 1.00 2.03 H new ATOM 456 N ALA A 33 -1.969 3.609 -1.381 1.00 1.17 N ATOM 457 CA ALA A 33 -2.925 2.841 -0.593 1.00 1.05 C ATOM 458 C ALA A 33 -3.726 1.888 -1.469 1.00 0.96 C ATOM 459 O ALA A 33 -4.331 2.302 -2.454 1.00 1.10 O ATOM 460 CB ALA A 33 -3.860 3.774 0.163 1.00 1.13 C ATOM 0 H ALA A 33 -2.391 4.273 -2.030 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.363 2.245 0.126 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.568 3.185 0.747 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.278 4.409 0.831 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.404 4.397 -0.547 1.00 1.13 H new ATOM 466 N VAL A 34 -3.728 0.610 -1.089 1.00 0.82 N ATOM 467 CA VAL A 34 -4.461 -0.423 -1.819 1.00 0.77 C ATOM 468 C VAL A 34 -4.772 -1.592 -0.896 1.00 0.66 C ATOM 469 O VAL A 34 -3.901 -2.045 -0.150 1.00 0.62 O ATOM 470 CB VAL A 34 -3.675 -0.966 -3.041 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.756 -0.012 -4.223 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.226 -1.247 -2.678 1.00 0.76 C ATOM 0 H VAL A 34 -3.225 0.264 -0.272 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.376 0.046 -2.181 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.141 -1.906 -3.337 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.194 -0.423 -5.062 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.798 0.119 -4.514 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.333 0.953 -3.942 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.699 -1.627 -3.553 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.751 -0.327 -2.339 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.188 -1.990 -1.881 1.00 0.76 H new ATOM 482 N HIS A 35 -6.003 -2.091 -0.951 1.00 0.69 N ATOM 483 CA HIS A 35 -6.384 -3.223 -0.113 1.00 0.66 C ATOM 484 C HIS A 35 -5.551 -4.446 -0.482 1.00 0.59 C ATOM 485 O HIS A 35 -5.466 -4.814 -1.655 1.00 0.67 O ATOM 486 CB HIS A 35 -7.874 -3.554 -0.261 1.00 0.77 C ATOM 487 CG HIS A 35 -8.796 -2.390 -0.057 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.435 -1.795 -1.114 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.164 -1.769 1.089 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.174 -0.831 -0.597 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.045 -0.777 0.739 1.00 1.49 N ATOM 0 H HIS A 35 -6.743 -1.737 -1.557 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.197 -2.948 0.925 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -8.044 -3.965 -1.256 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.132 -4.335 0.455 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.828 -2.009 2.087 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.803 -0.170 -1.175 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.511 -0.125 1.370 1.00 1.49 H new ATOM 499 N GLN A 36 -4.938 -5.075 0.521 1.00 0.62 N ATOM 500 CA GLN A 36 -4.115 -6.269 0.290 1.00 0.70 C ATOM 501 C GLN A 36 -4.925 -7.382 -0.391 1.00 0.75 C ATOM 502 O GLN A 36 -4.355 -8.275 -1.011 1.00 0.89 O ATOM 503 CB GLN A 36 -3.520 -6.791 1.607 1.00 0.86 C ATOM 504 CG GLN A 36 -4.507 -6.841 2.767 1.00 0.88 C ATOM 505 CD GLN A 36 -5.149 -8.207 2.949 1.00 0.98 C ATOM 506 OE1 GLN A 36 -5.252 -8.991 2.008 1.00 1.59 O ATOM 507 NE2 GLN A 36 -5.585 -8.496 4.169 1.00 0.99 N ATOM 0 H GLN A 36 -4.993 -4.782 1.497 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.301 -5.977 -0.373 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.123 -7.792 1.440 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.679 -6.157 1.888 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -3.991 -6.564 3.686 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.288 -6.099 2.603 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -5.480 -7.816 4.922 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.025 -9.398 4.353 1.00 0.99 H new ATOM 516 N GLU A 37 -6.256 -7.302 -0.291 1.00 0.74 N ATOM 517 CA GLU A 37 -7.142 -8.280 -0.915 1.00 0.87 C ATOM 518 C GLU A 37 -7.471 -7.850 -2.341 1.00 0.92 C ATOM 519 O GLU A 37 -7.803 -8.672 -3.196 1.00 1.09 O ATOM 520 CB GLU A 37 -8.430 -8.424 -0.103 1.00 0.93 C ATOM 521 CG GLU A 37 -9.208 -9.692 -0.418 1.00 1.48 C ATOM 522 CD GLU A 37 -8.877 -10.835 0.524 1.00 1.94 C ATOM 523 OE1 GLU A 37 -8.969 -10.638 1.755 1.00 2.46 O ATOM 524 OE2 GLU A 37 -8.531 -11.929 0.031 1.00 2.59 O ATOM 0 H GLU A 37 -6.742 -6.565 0.220 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.635 -9.245 -0.941 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.184 -8.413 0.959 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.067 -7.560 -0.292 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -10.276 -9.480 -0.364 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.995 -9.998 -1.442 1.00 1.48 H new ATOM 531 N CYS A 38 -7.365 -6.545 -2.578 1.00 0.83 N ATOM 532 CA CYS A 38 -7.627 -5.954 -3.872 1.00 0.95 C ATOM 533 C CYS A 38 -6.470 -6.233 -4.819 1.00 1.02 C ATOM 534 O CYS A 38 -6.671 -6.580 -5.983 1.00 1.19 O ATOM 535 CB CYS A 38 -7.792 -4.446 -3.704 1.00 0.94 C ATOM 536 SG CYS A 38 -9.435 -3.804 -4.151 1.00 1.48 S ATOM 0 H CYS A 38 -7.092 -5.868 -1.865 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.537 -6.386 -4.289 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.586 -4.185 -2.666 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -7.042 -3.942 -4.314 1.00 0.94 H new ATOM 541 N TYR A 39 -5.252 -6.068 -4.304 1.00 0.92 N ATOM 542 CA TYR A 39 -4.051 -6.292 -5.096 1.00 1.03 C ATOM 543 C TYR A 39 -3.791 -7.784 -5.312 1.00 1.18 C ATOM 544 O TYR A 39 -3.368 -8.194 -6.394 1.00 1.37 O ATOM 545 CB TYR A 39 -2.841 -5.639 -4.426 1.00 0.96 C ATOM 546 CG TYR A 39 -1.927 -4.921 -5.395 1.00 1.12 C ATOM 547 CD1 TYR A 39 -1.146 -5.631 -6.297 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.849 -3.535 -5.408 1.00 1.53 C ATOM 549 CE1 TYR A 39 -0.308 -4.979 -7.183 1.00 1.87 C ATOM 550 CE2 TYR A 39 -1.016 -2.877 -6.290 1.00 1.72 C ATOM 551 CZ TYR A 39 -0.248 -3.601 -7.176 1.00 1.59 C ATOM 552 OH TYR A 39 0.584 -2.948 -8.057 1.00 1.87 O ATOM 0 H TYR A 39 -5.075 -5.780 -3.342 1.00 0.92 H new ATOM 0 HA TYR A 39 -4.209 -5.834 -6.072 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -3.190 -4.930 -3.676 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.270 -6.404 -3.900 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -1.194 -6.710 -6.307 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.450 -2.962 -4.717 1.00 1.53 H new ATOM 0 HE1 TYR A 39 0.296 -5.545 -7.876 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.966 -1.798 -6.286 1.00 1.72 H new ATOM 0 HH TYR A 39 0.507 -1.980 -7.923 1.00 1.87 H new ATOM 562 N GLY A 40 -4.037 -8.585 -4.275 1.00 1.18 N ATOM 563 CA GLY A 40 -3.821 -10.021 -4.363 1.00 1.43 C ATOM 564 C GLY A 40 -2.746 -10.511 -3.408 1.00 1.35 C ATOM 565 O GLY A 40 -1.962 -11.398 -3.750 1.00 1.68 O ATOM 0 H GLY A 40 -4.384 -8.262 -3.372 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.756 -10.539 -4.148 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.540 -10.280 -5.384 1.00 1.43 H new ATOM 569 N VAL A 41 -2.714 -9.936 -2.207 1.00 1.19 N ATOM 570 CA VAL A 41 -1.740 -10.312 -1.190 1.00 1.17 C ATOM 571 C VAL A 41 -2.391 -11.217 -0.147 1.00 1.34 C ATOM 572 O VAL A 41 -3.510 -10.949 0.294 1.00 1.45 O ATOM 573 CB VAL A 41 -1.152 -9.071 -0.485 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.039 -9.473 0.473 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.649 -8.058 -1.505 1.00 1.28 C ATOM 0 H VAL A 41 -3.359 -9.202 -1.915 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.931 -10.844 -1.691 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.946 -8.601 0.095 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.362 -8.583 0.959 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.436 -10.151 1.228 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.756 -9.972 -0.081 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.239 -7.192 -0.986 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.128 -8.514 -2.119 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.475 -7.742 -2.142 1.00 1.28 H new ATOM 585 N PRO A 42 -1.702 -12.302 0.266 1.00 1.57 N ATOM 586 CA PRO A 42 -2.231 -13.238 1.264 1.00 1.85 C ATOM 587 C PRO A 42 -2.662 -12.530 2.547 1.00 1.54 C ATOM 588 O PRO A 42 -3.831 -12.590 2.927 1.00 1.66 O ATOM 589 CB PRO A 42 -1.060 -14.199 1.534 1.00 2.31 C ATOM 590 CG PRO A 42 0.141 -13.544 0.940 1.00 2.31 C ATOM 591 CD PRO A 42 -0.365 -12.704 -0.198 1.00 1.78 C ATOM 0 HA PRO A 42 -3.126 -13.747 0.907 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -0.928 -14.365 2.603 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.240 -15.174 1.080 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.656 -12.930 1.679 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.857 -14.287 0.588 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.276 -11.842 -0.381 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.412 -13.269 -1.129 1.00 1.78 H new ATOM 599 N TYR A 43 -1.716 -11.857 3.205 1.00 1.33 N ATOM 600 CA TYR A 43 -2.007 -11.135 4.443 1.00 1.25 C ATOM 601 C TYR A 43 -1.099 -9.912 4.582 1.00 1.39 C ATOM 602 O TYR A 43 -0.440 -9.506 3.622 1.00 1.72 O ATOM 603 CB TYR A 43 -1.840 -12.063 5.657 1.00 1.44 C ATOM 604 CG TYR A 43 -2.435 -13.444 5.463 1.00 1.93 C ATOM 605 CD1 TYR A 43 -3.788 -13.680 5.683 1.00 2.76 C ATOM 606 CD2 TYR A 43 -1.642 -14.507 5.058 1.00 2.52 C ATOM 607 CE1 TYR A 43 -4.330 -14.939 5.499 1.00 3.65 C ATOM 608 CE2 TYR A 43 -2.176 -15.768 4.873 1.00 3.43 C ATOM 609 CZ TYR A 43 -3.519 -15.980 5.096 1.00 3.86 C ATOM 610 OH TYR A 43 -4.058 -17.233 4.910 1.00 4.92 O ATOM 0 H TYR A 43 -0.744 -11.797 2.901 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.041 -10.793 4.404 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -0.778 -12.164 5.881 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -2.306 -11.596 6.525 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -4.425 -12.868 6.002 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -0.588 -14.347 4.884 1.00 2.52 H new ATOM 0 HE1 TYR A 43 -5.383 -15.107 5.670 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -1.544 -16.584 4.555 1.00 3.43 H new ATOM 0 HH TYR A 43 -3.354 -17.853 4.625 1.00 4.92 H new ATOM 620 N ILE A 44 -1.065 -9.329 5.780 1.00 1.56 N ATOM 621 CA ILE A 44 -0.234 -8.158 6.039 1.00 1.89 C ATOM 622 C ILE A 44 1.138 -8.580 6.561 1.00 2.05 C ATOM 623 O ILE A 44 1.241 -9.175 7.636 1.00 2.28 O ATOM 624 CB ILE A 44 -0.892 -7.199 7.059 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.351 -6.919 6.672 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.106 -5.896 7.148 1.00 2.63 C ATOM 627 CD1 ILE A 44 -3.354 -7.793 7.395 1.00 3.46 C ATOM 0 H ILE A 44 -1.604 -9.650 6.585 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.123 -7.630 5.092 1.00 1.89 H new ATOM 0 HB ILE A 44 -0.881 -7.678 8.038 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.578 -5.873 6.880 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -2.466 -7.063 5.598 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -0.582 -5.232 7.870 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.914 -6.108 7.468 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.087 -5.415 6.170 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.362 -7.536 7.069 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.155 -8.840 7.168 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -3.268 -7.633 8.470 1.00 3.46 H new ATOM 639 N PRO A 45 2.215 -8.283 5.799 1.00 2.07 N ATOM 640 CA PRO A 45 3.589 -8.637 6.189 1.00 2.37 C ATOM 641 C PRO A 45 3.957 -8.122 7.581 1.00 2.75 C ATOM 642 O PRO A 45 3.241 -7.298 8.157 1.00 2.88 O ATOM 643 CB PRO A 45 4.453 -7.954 5.123 1.00 2.32 C ATOM 644 CG PRO A 45 3.556 -7.806 3.943 1.00 2.13 C ATOM 645 CD PRO A 45 2.177 -7.582 4.498 1.00 1.97 C ATOM 0 HA PRO A 45 3.726 -9.717 6.242 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.815 -6.986 5.468 1.00 2.32 H new ATOM 0 HB3 PRO A 45 5.330 -8.554 4.880 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.867 -6.968 3.319 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.585 -8.698 3.317 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.960 -6.521 4.619 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.408 -7.992 3.843 1.00 1.97 H new ATOM 653 N GLU A 46 5.078 -8.610 8.113 1.00 3.10 N ATOM 654 CA GLU A 46 5.551 -8.203 9.439 1.00 3.50 C ATOM 655 C GLU A 46 5.637 -6.678 9.560 1.00 3.03 C ATOM 656 O GLU A 46 5.293 -6.114 10.601 1.00 3.32 O ATOM 657 CB GLU A 46 6.918 -8.829 9.731 1.00 3.94 C ATOM 658 CG GLU A 46 6.834 -10.206 10.377 1.00 4.72 C ATOM 659 CD GLU A 46 7.877 -11.167 9.839 1.00 5.19 C ATOM 660 OE1 GLU A 46 7.702 -11.658 8.704 1.00 5.58 O ATOM 661 OE2 GLU A 46 8.869 -11.426 10.552 1.00 5.53 O ATOM 0 H GLU A 46 5.678 -9.290 7.645 1.00 3.10 H new ATOM 0 HA GLU A 46 4.828 -8.560 10.173 1.00 3.50 H new ATOM 0 HB2 GLU A 46 7.478 -8.908 8.799 1.00 3.94 H new ATOM 0 HB3 GLU A 46 7.480 -8.164 10.386 1.00 3.94 H new ATOM 0 HG2 GLU A 46 6.959 -10.106 11.455 1.00 4.72 H new ATOM 0 HG3 GLU A 46 5.841 -10.622 10.209 1.00 4.72 H new ATOM 668 N GLY A 47 6.093 -6.021 8.491 1.00 2.57 N ATOM 669 CA GLY A 47 6.210 -4.571 8.493 1.00 2.25 C ATOM 670 C GLY A 47 5.015 -3.894 7.846 1.00 1.99 C ATOM 671 O GLY A 47 3.869 -4.181 8.195 1.00 2.73 O ATOM 0 H GLY A 47 6.384 -6.470 7.623 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.312 -4.219 9.519 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.118 -4.282 7.965 1.00 2.25 H new ATOM 675 N GLN A 48 5.283 -2.993 6.900 1.00 1.64 N ATOM 676 CA GLN A 48 4.220 -2.272 6.200 1.00 2.18 C ATOM 677 C GLN A 48 3.982 -2.877 4.809 1.00 1.91 C ATOM 678 O GLN A 48 4.287 -4.048 4.578 1.00 1.93 O ATOM 679 CB GLN A 48 4.591 -0.787 6.091 1.00 2.91 C ATOM 680 CG GLN A 48 3.415 0.159 6.295 1.00 3.68 C ATOM 681 CD GLN A 48 3.295 0.657 7.726 1.00 4.64 C ATOM 682 OE1 GLN A 48 4.269 0.669 8.477 1.00 5.09 O ATOM 683 NE2 GLN A 48 2.093 1.074 8.110 1.00 5.34 N ATOM 0 H GLN A 48 6.226 -2.745 6.601 1.00 1.64 H new ATOM 0 HA GLN A 48 3.294 -2.364 6.767 1.00 2.18 H new ATOM 0 HB2 GLN A 48 5.360 -0.560 6.829 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.027 -0.603 5.109 1.00 2.91 H new ATOM 0 HG2 GLN A 48 3.523 1.013 5.627 1.00 3.68 H new ATOM 0 HG3 GLN A 48 2.493 -0.351 6.015 1.00 3.68 H new ATOM 0 HE21 GLN A 48 1.311 1.048 7.456 1.00 5.34 H new ATOM 0 HE22 GLN A 48 1.953 1.421 9.059 1.00 5.34 H new ATOM 692 N TRP A 49 3.442 -2.076 3.883 1.00 2.10 N ATOM 693 CA TRP A 49 3.178 -2.539 2.526 1.00 1.86 C ATOM 694 C TRP A 49 4.228 -2.004 1.556 1.00 1.50 C ATOM 695 O TRP A 49 4.659 -0.855 1.665 1.00 1.57 O ATOM 696 CB TRP A 49 1.784 -2.101 2.066 1.00 2.07 C ATOM 697 CG TRP A 49 1.374 -2.734 0.773 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.070 -4.046 0.572 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.239 -2.089 -0.502 1.00 1.32 C ATOM 700 NE1 TRP A 49 0.751 -4.262 -0.748 1.00 1.42 N ATOM 701 CE2 TRP A 49 0.846 -3.075 -1.426 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.407 -0.776 -0.951 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.625 -2.790 -2.771 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.184 -0.494 -2.286 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.797 -1.497 -3.182 1.00 1.26 C ATOM 0 H TRP A 49 3.181 -1.105 4.054 1.00 2.10 H new ATOM 0 HA TRP A 49 3.225 -3.628 2.532 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.056 -2.355 2.836 1.00 2.07 H new ATOM 0 HB3 TRP A 49 1.767 -1.017 1.956 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.078 -4.807 1.338 1.00 1.75 H new ATOM 0 HE1 TRP A 49 0.487 -5.159 -1.156 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.706 0.005 -0.267 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.328 -3.563 -3.465 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.311 0.517 -2.643 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.631 -1.245 -4.219 1.00 1.26 H new ATOM 716 N LEU A 50 4.624 -2.844 0.600 1.00 1.29 N ATOM 717 CA LEU A 50 5.612 -2.459 -0.403 1.00 1.10 C ATOM 718 C LEU A 50 5.069 -2.727 -1.803 1.00 1.01 C ATOM 719 O LEU A 50 4.932 -3.881 -2.211 1.00 1.05 O ATOM 720 CB LEU A 50 6.927 -3.226 -0.201 1.00 1.13 C ATOM 721 CG LEU A 50 7.843 -2.696 0.912 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.261 -1.260 0.627 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.162 -2.799 2.271 1.00 2.25 C ATOM 0 H LEU A 50 4.274 -3.797 0.500 1.00 1.29 H new ATOM 0 HA LEU A 50 5.812 -1.393 -0.291 1.00 1.10 H new ATOM 0 HB2 LEU A 50 6.689 -4.268 0.015 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.481 -3.213 -1.139 1.00 1.13 H new ATOM 0 HG LEU A 50 8.740 -3.315 0.935 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.909 -0.904 1.428 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.798 -1.219 -0.320 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.375 -0.628 0.570 1.00 1.45 H new ATOM 0 HD21 LEU A 50 7.831 -2.418 3.043 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.244 -2.211 2.263 1.00 2.25 H new ATOM 0 HD23 LEU A 50 6.924 -3.842 2.480 1.00 2.25 H new ATOM 735 N CYS A 51 4.761 -1.656 -2.535 1.00 1.04 N ATOM 736 CA CYS A 51 4.234 -1.775 -3.894 1.00 1.10 C ATOM 737 C CYS A 51 5.203 -2.563 -4.785 1.00 1.15 C ATOM 738 O CYS A 51 6.335 -2.846 -4.388 1.00 1.15 O ATOM 739 CB CYS A 51 3.960 -0.383 -4.485 1.00 1.28 C ATOM 740 SG CYS A 51 5.455 0.623 -4.757 1.00 2.02 S ATOM 0 H CYS A 51 4.868 -0.695 -2.209 1.00 1.04 H new ATOM 0 HA CYS A 51 3.293 -2.323 -3.852 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.438 -0.501 -5.434 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.289 0.157 -3.817 1.00 1.28 H new ATOM 745 N ARG A 52 4.751 -2.929 -5.988 1.00 1.26 N ATOM 746 CA ARG A 52 5.579 -3.701 -6.925 1.00 1.42 C ATOM 747 C ARG A 52 6.931 -3.030 -7.195 1.00 1.50 C ATOM 748 O ARG A 52 7.923 -3.711 -7.443 1.00 1.61 O ATOM 749 CB ARG A 52 4.837 -3.917 -8.248 1.00 1.61 C ATOM 750 CG ARG A 52 3.516 -4.655 -8.097 1.00 1.88 C ATOM 751 CD ARG A 52 3.310 -5.669 -9.212 1.00 2.15 C ATOM 752 NE ARG A 52 3.573 -7.039 -8.770 1.00 2.66 N ATOM 753 CZ ARG A 52 3.320 -8.128 -9.507 1.00 3.21 C ATOM 754 NH1 ARG A 52 2.803 -8.013 -10.729 1.00 3.46 N ATOM 755 NH2 ARG A 52 3.589 -9.335 -9.022 1.00 4.03 N ATOM 0 H ARG A 52 3.819 -2.705 -6.337 1.00 1.26 H new ATOM 0 HA ARG A 52 5.774 -4.664 -6.454 1.00 1.42 H new ATOM 0 HB2 ARG A 52 4.650 -2.948 -8.712 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.480 -4.477 -8.927 1.00 1.61 H new ATOM 0 HG2 ARG A 52 3.491 -5.163 -7.133 1.00 1.88 H new ATOM 0 HG3 ARG A 52 2.695 -3.938 -8.101 1.00 1.88 H new ATOM 0 HD2 ARG A 52 2.287 -5.598 -9.580 1.00 2.15 H new ATOM 0 HD3 ARG A 52 3.967 -5.426 -10.047 1.00 2.15 H new ATOM 0 HE ARG A 52 3.974 -7.173 -7.842 1.00 2.66 H new ATOM 0 HH11 ARG A 52 2.597 -7.090 -11.111 1.00 3.46 H new ATOM 0 HH12 ARG A 52 2.614 -8.848 -11.283 1.00 3.46 H new ATOM 0 HH21 ARG A 52 3.988 -9.432 -8.088 1.00 4.03 H new ATOM 0 HH22 ARG A 52 3.396 -10.165 -9.583 1.00 4.03 H new ATOM 769 N HIS A 53 6.968 -1.698 -7.125 1.00 1.54 N ATOM 770 CA HIS A 53 8.204 -0.944 -7.343 1.00 1.68 C ATOM 771 C HIS A 53 8.987 -0.847 -6.042 1.00 1.52 C ATOM 772 O HIS A 53 10.214 -0.732 -6.036 1.00 1.58 O ATOM 773 CB HIS A 53 7.885 0.458 -7.869 1.00 1.89 C ATOM 774 CG HIS A 53 9.057 1.160 -8.486 1.00 2.25 C ATOM 775 ND1 HIS A 53 10.038 0.508 -9.207 1.00 2.70 N ATOM 776 CD2 HIS A 53 9.398 2.470 -8.493 1.00 2.82 C ATOM 777 CE1 HIS A 53 10.928 1.388 -9.629 1.00 3.10 C ATOM 778 NE2 HIS A 53 10.562 2.585 -9.210 1.00 3.17 N ATOM 0 H HIS A 53 6.155 -1.118 -6.919 1.00 1.54 H new ATOM 0 HA HIS A 53 8.808 -1.466 -8.085 1.00 1.68 H new ATOM 0 HB2 HIS A 53 7.088 0.384 -8.609 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.503 1.064 -7.048 1.00 1.89 H new ATOM 0 HD2 HIS A 53 8.854 3.275 -8.022 1.00 2.82 H new ATOM 0 HE1 HIS A 53 11.806 1.166 -10.217 1.00 3.10 H new ATOM 0 HE2 HIS A 53 11.063 3.455 -9.390 1.00 3.17 H new ATOM 787 N CYS A 54 8.244 -0.894 -4.943 1.00 1.39 N ATOM 788 CA CYS A 54 8.794 -0.819 -3.607 1.00 1.32 C ATOM 789 C CYS A 54 9.600 -2.073 -3.291 1.00 1.19 C ATOM 790 O CYS A 54 10.786 -1.999 -2.971 1.00 1.24 O ATOM 791 CB CYS A 54 7.638 -0.670 -2.626 1.00 1.39 C ATOM 792 SG CYS A 54 7.631 0.878 -1.677 1.00 1.89 S ATOM 0 H CYS A 54 7.228 -0.987 -4.962 1.00 1.39 H new ATOM 0 HA CYS A 54 9.465 0.036 -3.528 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.701 -0.744 -3.178 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.664 -1.507 -1.928 1.00 1.39 H new ATOM 797 N LEU A 55 8.943 -3.233 -3.394 1.00 1.11 N ATOM 798 CA LEU A 55 9.593 -4.512 -3.126 1.00 1.12 C ATOM 799 C LEU A 55 10.686 -4.799 -4.154 1.00 1.27 C ATOM 800 O LEU A 55 11.715 -5.387 -3.820 1.00 1.39 O ATOM 801 CB LEU A 55 8.565 -5.651 -3.107 1.00 1.16 C ATOM 802 CG LEU A 55 7.905 -5.969 -4.453 1.00 1.27 C ATOM 803 CD1 LEU A 55 8.452 -7.271 -5.022 1.00 1.51 C ATOM 804 CD2 LEU A 55 6.392 -6.042 -4.299 1.00 1.29 C ATOM 0 H LEU A 55 7.962 -3.308 -3.661 1.00 1.11 H new ATOM 0 HA LEU A 55 10.059 -4.449 -2.143 1.00 1.12 H new ATOM 0 HB2 LEU A 55 9.055 -6.553 -2.741 1.00 1.16 H new ATOM 0 HB3 LEU A 55 7.784 -5.399 -2.390 1.00 1.16 H new ATOM 0 HG LEU A 55 8.140 -5.166 -5.152 1.00 1.27 H new ATOM 0 HD11 LEU A 55 7.972 -7.481 -5.978 1.00 1.51 H new ATOM 0 HD12 LEU A 55 9.528 -7.180 -5.169 1.00 1.51 H new ATOM 0 HD13 LEU A 55 8.248 -8.086 -4.327 1.00 1.51 H new ATOM 0 HD21 LEU A 55 5.939 -6.269 -5.264 1.00 1.29 H new ATOM 0 HD22 LEU A 55 6.136 -6.825 -3.585 1.00 1.29 H new ATOM 0 HD23 LEU A 55 6.016 -5.085 -3.938 1.00 1.29 H new ATOM 816 N GLN A 56 10.465 -4.376 -5.404 1.00 1.35 N ATOM 817 CA GLN A 56 11.448 -4.585 -6.466 1.00 1.57 C ATOM 818 C GLN A 56 12.740 -3.817 -6.180 1.00 1.62 C ATOM 819 O GLN A 56 13.829 -4.275 -6.525 1.00 1.77 O ATOM 820 CB GLN A 56 10.881 -4.159 -7.823 1.00 1.75 C ATOM 821 CG GLN A 56 10.103 -5.258 -8.527 1.00 1.99 C ATOM 822 CD GLN A 56 10.909 -5.930 -9.622 1.00 2.23 C ATOM 823 OE1 GLN A 56 11.077 -5.378 -10.708 1.00 2.65 O ATOM 824 NE2 GLN A 56 11.411 -7.127 -9.339 1.00 2.75 N ATOM 0 H GLN A 56 9.619 -3.890 -5.701 1.00 1.35 H new ATOM 0 HA GLN A 56 11.677 -5.650 -6.497 1.00 1.57 H new ATOM 0 HB2 GLN A 56 10.229 -3.297 -7.681 1.00 1.75 H new ATOM 0 HB3 GLN A 56 11.701 -3.836 -8.465 1.00 1.75 H new ATOM 0 HG2 GLN A 56 9.795 -6.006 -7.796 1.00 1.99 H new ATOM 0 HG3 GLN A 56 9.193 -4.837 -8.956 1.00 1.99 H new ATOM 0 HE21 GLN A 56 11.246 -7.546 -8.424 1.00 2.75 H new ATOM 0 HE22 GLN A 56 11.962 -7.627 -10.037 1.00 2.75 H new ATOM 833 N SER A 57 12.611 -2.648 -5.544 1.00 1.55 N ATOM 834 CA SER A 57 13.769 -1.822 -5.211 1.00 1.67 C ATOM 835 C SER A 57 14.557 -2.425 -4.051 1.00 1.67 C ATOM 836 O SER A 57 15.782 -2.511 -4.111 1.00 1.86 O ATOM 837 CB SER A 57 13.327 -0.401 -4.857 1.00 1.73 C ATOM 838 OG SER A 57 12.921 0.311 -6.013 1.00 2.27 O ATOM 0 H SER A 57 11.716 -2.256 -5.251 1.00 1.55 H new ATOM 0 HA SER A 57 14.417 -1.786 -6.086 1.00 1.67 H new ATOM 0 HB2 SER A 57 12.504 -0.440 -4.143 1.00 1.73 H new ATOM 0 HB3 SER A 57 14.147 0.127 -4.370 1.00 1.73 H new ATOM 0 HG SER A 57 11.982 0.109 -6.208 1.00 2.27 H new ATOM 844 N ARG A 58 13.850 -2.844 -2.998 1.00 1.56 N ATOM 845 CA ARG A 58 14.499 -3.442 -1.827 1.00 1.72 C ATOM 846 C ARG A 58 14.889 -4.907 -2.075 1.00 1.65 C ATOM 847 O ARG A 58 15.561 -5.518 -1.243 1.00 2.21 O ATOM 848 CB ARG A 58 13.591 -3.348 -0.597 1.00 2.06 C ATOM 849 CG ARG A 58 12.244 -4.034 -0.767 1.00 2.67 C ATOM 850 CD ARG A 58 11.416 -3.950 0.503 1.00 3.34 C ATOM 851 NE ARG A 58 11.803 -4.969 1.477 1.00 4.06 N ATOM 852 CZ ARG A 58 11.422 -6.249 1.414 1.00 4.74 C ATOM 853 NH1 ARG A 58 10.651 -6.676 0.415 1.00 4.89 N ATOM 854 NH2 ARG A 58 11.820 -7.106 2.348 1.00 5.64 N ATOM 0 H ARG A 58 12.834 -2.781 -2.932 1.00 1.56 H new ATOM 0 HA ARG A 58 15.412 -2.876 -1.644 1.00 1.72 H new ATOM 0 HB2 ARG A 58 14.106 -3.789 0.256 1.00 2.06 H new ATOM 0 HB3 ARG A 58 13.424 -2.297 -0.361 1.00 2.06 H new ATOM 0 HG2 ARG A 58 11.699 -3.571 -1.590 1.00 2.67 H new ATOM 0 HG3 ARG A 58 12.397 -5.079 -1.035 1.00 2.67 H new ATOM 0 HD2 ARG A 58 11.532 -2.961 0.947 1.00 3.34 H new ATOM 0 HD3 ARG A 58 10.361 -4.066 0.256 1.00 3.34 H new ATOM 0 HE ARG A 58 12.401 -4.686 2.253 1.00 4.06 H new ATOM 0 HH11 ARG A 58 10.347 -6.025 -0.309 1.00 4.89 H new ATOM 0 HH12 ARG A 58 10.365 -7.654 0.374 1.00 4.89 H new ATOM 0 HH21 ARG A 58 12.416 -6.787 3.112 1.00 5.64 H new ATOM 0 HH22 ARG A 58 11.530 -8.083 2.301 1.00 5.64 H new ATOM 868 N ALA A 59 14.471 -5.464 -3.218 1.00 1.80 N ATOM 869 CA ALA A 59 14.783 -6.851 -3.562 1.00 2.05 C ATOM 870 C ALA A 59 16.289 -7.061 -3.727 1.00 2.29 C ATOM 871 O ALA A 59 16.827 -8.082 -3.299 1.00 2.79 O ATOM 872 CB ALA A 59 14.049 -7.260 -4.835 1.00 2.41 C ATOM 0 H ALA A 59 13.916 -4.973 -3.919 1.00 1.80 H new ATOM 0 HA ALA A 59 14.446 -7.482 -2.740 1.00 2.05 H new ATOM 0 HB1 ALA A 59 14.291 -8.295 -5.078 1.00 2.41 H new ATOM 0 HB2 ALA A 59 12.974 -7.165 -4.682 1.00 2.41 H new ATOM 0 HB3 ALA A 59 14.357 -6.613 -5.656 1.00 2.41 H new ATOM 878 N ARG A 60 16.964 -6.090 -4.347 1.00 2.62 N ATOM 879 CA ARG A 60 18.409 -6.177 -4.562 1.00 3.23 C ATOM 880 C ARG A 60 19.181 -6.012 -3.250 1.00 3.45 C ATOM 881 O ARG A 60 19.971 -6.881 -2.881 1.00 3.81 O ATOM 882 CB ARG A 60 18.871 -5.125 -5.579 1.00 3.95 C ATOM 883 CG ARG A 60 19.566 -5.718 -6.792 1.00 4.72 C ATOM 884 CD ARG A 60 20.516 -4.719 -7.437 1.00 5.53 C ATOM 885 NE ARG A 60 21.790 -5.334 -7.805 1.00 6.27 N ATOM 886 CZ ARG A 60 21.957 -6.146 -8.855 1.00 6.96 C ATOM 887 NH1 ARG A 60 20.927 -6.449 -9.646 1.00 7.06 N ATOM 888 NH2 ARG A 60 23.156 -6.655 -9.116 1.00 7.83 N ATOM 0 H ARG A 60 16.534 -5.238 -4.707 1.00 2.62 H new ATOM 0 HA ARG A 60 18.621 -7.170 -4.959 1.00 3.23 H new ATOM 0 HB2 ARG A 60 18.008 -4.548 -5.911 1.00 3.95 H new ATOM 0 HB3 ARG A 60 19.549 -4.428 -5.086 1.00 3.95 H new ATOM 0 HG2 ARG A 60 20.120 -6.609 -6.495 1.00 4.72 H new ATOM 0 HG3 ARG A 60 18.820 -6.035 -7.521 1.00 4.72 H new ATOM 0 HD2 ARG A 60 20.048 -4.295 -8.326 1.00 5.53 H new ATOM 0 HD3 ARG A 60 20.697 -3.894 -6.748 1.00 5.53 H new ATOM 0 HE ARG A 60 22.604 -5.131 -7.224 1.00 6.27 H new ATOM 0 HH11 ARG A 60 20.004 -6.061 -9.452 1.00 7.06 H new ATOM 0 HH12 ARG A 60 21.062 -7.069 -10.445 1.00 7.06 H new ATOM 0 HH21 ARG A 60 23.949 -6.427 -8.516 1.00 7.83 H new ATOM 0 HH22 ARG A 60 23.284 -7.274 -9.916 1.00 7.83 H new ATOM 902 N PRO A 61 18.966 -4.887 -2.526 1.00 3.90 N ATOM 903 CA PRO A 61 19.649 -4.613 -1.252 1.00 4.66 C ATOM 904 C PRO A 61 19.594 -5.788 -0.277 1.00 4.81 C ATOM 905 O PRO A 61 18.609 -6.528 -0.235 1.00 5.05 O ATOM 906 CB PRO A 61 18.866 -3.427 -0.686 1.00 5.46 C ATOM 907 CG PRO A 61 18.332 -2.724 -1.881 1.00 5.22 C ATOM 908 CD PRO A 61 18.048 -3.792 -2.899 1.00 4.30 C ATOM 0 HA PRO A 61 20.712 -4.424 -1.401 1.00 4.66 H new ATOM 0 HB2 PRO A 61 18.062 -3.760 -0.030 1.00 5.46 H new ATOM 0 HB3 PRO A 61 19.509 -2.773 -0.096 1.00 5.46 H new ATOM 0 HG2 PRO A 61 17.427 -2.169 -1.635 1.00 5.22 H new ATOM 0 HG3 PRO A 61 19.054 -2.002 -2.264 1.00 5.22 H new ATOM 0 HD2 PRO A 61 17.007 -4.113 -2.862 1.00 4.30 H new ATOM 0 HD3 PRO A 61 18.237 -3.439 -3.913 1.00 4.30 H new ATOM 916 N ALA A 62 20.660 -5.946 0.510 1.00 5.17 N ATOM 917 CA ALA A 62 20.741 -7.025 1.492 1.00 5.79 C ATOM 918 C ALA A 62 20.159 -6.591 2.834 1.00 6.46 C ATOM 919 O ALA A 62 19.969 -7.407 3.736 1.00 2.51 O ATOM 920 CB ALA A 62 22.184 -7.478 1.658 1.00 6.16 C ATOM 0 H ALA A 62 21.479 -5.339 0.485 1.00 5.17 H new ATOM 0 HA ALA A 62 20.149 -7.864 1.126 1.00 5.79 H new ATOM 0 HB1 ALA A 62 22.231 -8.282 2.392 1.00 6.16 H new ATOM 0 HB2 ALA A 62 22.565 -7.837 0.702 1.00 6.16 H new ATOM 0 HB3 ALA A 62 22.792 -6.640 1.999 1.00 6.16 H new TER 926 ALA A 62 HETATM 927 ZN ZN A 63 5.819 1.760 -2.792 1.00 1.00 ZN HETATM 928 ZN ZN A 64 -9.701 -1.776 -3.092 1.00 1.00 ZN