USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 398 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: C 27 SER OG : rot 40:sc= 0.25 USER MOD Set 1.2: C 31 HIS : no HE2:sc= 0.026 K(o=-3.5,f=-14!) USER MOD Set 1.3: C 35 HIS : no HE2:sc= -3.77 K(o=-3.5,f=-5.1!) USER MOD Single : C 1 GLY N :NH3+ -99:sc= 0.0713 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 7 ASN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 44 THR OG1 : rot 180:sc= 0 USER MOD Single : C 47 ASN : amide:sc= -0.762! C(o=-0.76!,f=-8.9!) USER MOD Single : C 53 MET CE :methyl 163:sc= -0.0566 (180deg=-0.407) USER MOD Single : C 54 LYS NZ :NH3+ 139:sc= -1.05 (180deg=-3.48!) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 17.943 4.639 -10.827 1.00 9.72 N ATOM 2 CA GLY C 1 17.383 3.270 -10.763 1.00 9.27 C ATOM 3 C GLY C 1 17.120 2.842 -9.340 1.00 8.70 C ATOM 4 O GLY C 1 17.618 3.463 -8.402 1.00 8.65 O ATOM 0 H1 GLY C 1 17.184 5.314 -11.051 1.00 9.72 H new ATOM 0 H2 GLY C 1 18.365 4.885 -9.909 1.00 9.72 H new ATOM 0 H3 GLY C 1 18.673 4.681 -11.566 1.00 9.72 H new ATOM 0 HA2 GLY C 1 16.455 3.229 -11.333 1.00 9.27 H new ATOM 0 HA3 GLY C 1 18.076 2.571 -11.231 1.00 9.27 H new ATOM 10 N ALA C 2 16.335 1.789 -9.172 1.00 8.53 N ATOM 11 CA ALA C 2 16.003 1.297 -7.842 1.00 8.31 C ATOM 12 C ALA C 2 16.820 0.057 -7.494 1.00 7.77 C ATOM 13 O ALA C 2 16.934 -0.305 -6.325 1.00 7.87 O ATOM 14 CB ALA C 2 14.512 0.998 -7.748 1.00 9.32 C ATOM 0 H ALA C 2 15.917 1.259 -9.937 1.00 8.53 H new ATOM 0 HA ALA C 2 16.252 2.075 -7.120 1.00 8.31 H new ATOM 0 HB1 ALA C 2 14.277 0.631 -6.749 1.00 9.32 H new ATOM 0 HB2 ALA C 2 13.945 1.909 -7.943 1.00 9.32 H new ATOM 0 HB3 ALA C 2 14.246 0.240 -8.485 1.00 9.32 H new ATOM 20 N MET C 3 17.390 -0.578 -8.522 1.00 7.49 N ATOM 21 CA MET C 3 18.173 -1.811 -8.369 1.00 7.30 C ATOM 22 C MET C 3 17.293 -2.981 -7.942 1.00 6.70 C ATOM 23 O MET C 3 16.977 -3.851 -8.753 1.00 6.89 O ATOM 24 CB MET C 3 19.332 -1.632 -7.383 1.00 7.75 C ATOM 25 CG MET C 3 20.418 -0.698 -7.885 1.00 7.94 C ATOM 26 SD MET C 3 21.113 -1.229 -9.462 1.00 9.10 S ATOM 27 CE MET C 3 22.381 0.010 -9.701 1.00 9.26 C ATOM 0 H MET C 3 17.322 -0.252 -9.486 1.00 7.49 H new ATOM 0 HA MET C 3 18.596 -2.037 -9.348 1.00 7.30 H new ATOM 0 HB2 MET C 3 18.941 -1.248 -6.441 1.00 7.75 H new ATOM 0 HB3 MET C 3 19.772 -2.607 -7.171 1.00 7.75 H new ATOM 0 HG2 MET C 3 20.008 0.306 -7.992 1.00 7.94 H new ATOM 0 HG3 MET C 3 21.214 -0.639 -7.142 1.00 7.94 H new ATOM 0 HE1 MET C 3 22.904 -0.181 -10.638 1.00 9.26 H new ATOM 0 HE2 MET C 3 21.922 0.998 -9.736 1.00 9.26 H new ATOM 0 HE3 MET C 3 23.091 -0.031 -8.875 1.00 9.26 H new ATOM 37 N GLY C 4 16.892 -2.992 -6.676 1.00 6.28 N ATOM 38 CA GLY C 4 16.044 -4.057 -6.175 1.00 5.98 C ATOM 39 C GLY C 4 14.682 -4.039 -6.828 1.00 5.54 C ATOM 40 O GLY C 4 14.247 -5.048 -7.384 1.00 5.78 O ATOM 0 H GLY C 4 17.139 -2.282 -5.987 1.00 6.28 H new ATOM 0 HA2 GLY C 4 16.522 -5.019 -6.357 1.00 5.98 H new ATOM 0 HA3 GLY C 4 15.932 -3.956 -5.096 1.00 5.98 H new ATOM 44 N MET C 5 14.021 -2.882 -6.756 1.00 5.20 N ATOM 45 CA MET C 5 12.718 -2.664 -7.388 1.00 5.05 C ATOM 46 C MET C 5 11.643 -3.554 -6.766 1.00 4.43 C ATOM 47 O MET C 5 11.607 -4.764 -7.000 1.00 4.40 O ATOM 48 CB MET C 5 12.801 -2.903 -8.898 1.00 5.60 C ATOM 49 CG MET C 5 11.521 -2.565 -9.641 1.00 5.93 C ATOM 50 SD MET C 5 11.667 -2.834 -11.416 1.00 6.97 S ATOM 51 CE MET C 5 10.075 -2.238 -11.973 1.00 7.52 C ATOM 0 H MET C 5 14.376 -2.067 -6.256 1.00 5.20 H new ATOM 0 HA MET C 5 12.437 -1.625 -7.215 1.00 5.05 H new ATOM 0 HB2 MET C 5 13.616 -2.306 -9.307 1.00 5.60 H new ATOM 0 HB3 MET C 5 13.050 -3.949 -9.078 1.00 5.60 H new ATOM 0 HG2 MET C 5 10.705 -3.173 -9.250 1.00 5.93 H new ATOM 0 HG3 MET C 5 11.260 -1.523 -9.454 1.00 5.93 H new ATOM 0 HE1 MET C 5 10.008 -2.337 -13.056 1.00 7.52 H new ATOM 0 HE2 MET C 5 9.283 -2.823 -11.505 1.00 7.52 H new ATOM 0 HE3 MET C 5 9.962 -1.190 -11.697 1.00 7.52 H new ATOM 61 N ARG C 6 10.763 -2.936 -5.981 1.00 4.24 N ATOM 62 CA ARG C 6 9.736 -3.659 -5.237 1.00 3.84 C ATOM 63 C ARG C 6 10.388 -4.671 -4.304 1.00 3.44 C ATOM 64 O ARG C 6 9.902 -5.790 -4.130 1.00 3.62 O ATOM 65 CB ARG C 6 8.744 -4.348 -6.183 1.00 4.42 C ATOM 66 CG ARG C 6 7.968 -3.382 -7.066 1.00 4.83 C ATOM 67 CD ARG C 6 6.938 -4.103 -7.924 1.00 5.12 C ATOM 68 NE ARG C 6 7.552 -5.062 -8.843 1.00 5.50 N ATOM 69 CZ ARG C 6 6.875 -5.756 -9.759 1.00 6.05 C ATOM 70 NH1 ARG C 6 5.559 -5.613 -9.872 1.00 6.23 N ATOM 71 NH2 ARG C 6 7.514 -6.597 -10.561 1.00 6.70 N ATOM 0 H ARG C 6 10.742 -1.926 -5.844 1.00 4.24 H new ATOM 0 HA ARG C 6 9.173 -2.941 -4.641 1.00 3.84 H new ATOM 0 HB2 ARG C 6 9.287 -5.049 -6.817 1.00 4.42 H new ATOM 0 HB3 ARG C 6 8.039 -4.933 -5.592 1.00 4.42 H new ATOM 0 HG2 ARG C 6 7.467 -2.642 -6.442 1.00 4.83 H new ATOM 0 HG3 ARG C 6 8.662 -2.840 -7.709 1.00 4.83 H new ATOM 0 HD2 ARG C 6 6.231 -4.624 -7.278 1.00 5.12 H new ATOM 0 HD3 ARG C 6 6.368 -3.370 -8.495 1.00 5.12 H new ATOM 0 HE ARG C 6 8.559 -5.209 -8.779 1.00 5.50 H new ATOM 0 HH11 ARG C 6 5.061 -4.970 -9.256 1.00 6.23 H new ATOM 0 HH12 ARG C 6 5.046 -6.146 -10.574 1.00 6.23 H new ATOM 0 HH21 ARG C 6 8.524 -6.713 -10.478 1.00 6.70 H new ATOM 0 HH22 ARG C 6 6.996 -7.127 -11.261 1.00 6.70 H new ATOM 85 N ASN C 7 11.503 -4.259 -3.716 1.00 3.12 N ATOM 86 CA ASN C 7 12.241 -5.088 -2.772 1.00 2.89 C ATOM 87 C ASN C 7 11.509 -5.104 -1.438 1.00 2.41 C ATOM 88 O ASN C 7 11.813 -4.324 -0.530 1.00 2.30 O ATOM 89 CB ASN C 7 13.670 -4.553 -2.602 1.00 3.14 C ATOM 90 CG ASN C 7 14.517 -5.384 -1.653 1.00 3.69 C ATOM 91 OD1 ASN C 7 14.312 -6.693 -1.650 1.00 3.92 O flip ATOM 92 ND2 ASN C 7 15.370 -4.850 -0.940 1.00 4.47 N flip ATOM 0 H ASN C 7 11.921 -3.343 -3.879 1.00 3.12 H new ATOM 0 HA ASN C 7 12.305 -6.107 -3.153 1.00 2.89 H new ATOM 0 HB2 ASN C 7 14.156 -4.520 -3.577 1.00 3.14 H new ATOM 0 HB3 ASN C 7 13.625 -3.528 -2.234 1.00 3.14 H new ATOM 0 HD21 ASN C 7 15.499 -3.839 -0.970 1.00 4.47 H new ATOM 0 HD22 ASN C 7 15.946 -5.420 -0.321 1.00 4.47 H new ATOM 99 N LEU C 8 10.527 -5.983 -1.341 1.00 2.43 N ATOM 100 CA LEU C 8 9.625 -6.007 -0.205 1.00 2.22 C ATOM 101 C LEU C 8 9.665 -7.365 0.487 1.00 2.05 C ATOM 102 O LEU C 8 8.792 -8.209 0.281 1.00 2.28 O ATOM 103 CB LEU C 8 8.208 -5.691 -0.685 1.00 2.67 C ATOM 104 CG LEU C 8 8.093 -4.423 -1.539 1.00 3.12 C ATOM 105 CD1 LEU C 8 6.717 -4.320 -2.170 1.00 3.73 C ATOM 106 CD2 LEU C 8 8.393 -3.187 -0.707 1.00 3.28 C ATOM 0 H LEU C 8 10.334 -6.696 -2.044 1.00 2.43 H new ATOM 0 HA LEU C 8 9.939 -5.255 0.519 1.00 2.22 H new ATOM 0 HB2 LEU C 8 7.837 -6.538 -1.263 1.00 2.67 H new ATOM 0 HB3 LEU C 8 7.558 -5.588 0.184 1.00 2.67 H new ATOM 0 HG LEU C 8 8.830 -4.486 -2.339 1.00 3.12 H new ATOM 0 HD11 LEU C 8 6.659 -3.413 -2.771 1.00 3.73 H new ATOM 0 HD12 LEU C 8 6.542 -5.188 -2.806 1.00 3.73 H new ATOM 0 HD13 LEU C 8 5.959 -4.285 -1.387 1.00 3.73 H new ATOM 0 HD21 LEU C 8 8.306 -2.298 -1.332 1.00 3.28 H new ATOM 0 HD22 LEU C 8 7.683 -3.122 0.117 1.00 3.28 H new ATOM 0 HD23 LEU C 8 9.406 -3.253 -0.309 1.00 3.28 H new ATOM 118 N ASP C 9 10.685 -7.564 1.304 1.00 1.84 N ATOM 119 CA ASP C 9 10.866 -8.827 2.012 1.00 2.00 C ATOM 120 C ASP C 9 10.250 -8.761 3.399 1.00 1.50 C ATOM 121 O ASP C 9 9.776 -9.767 3.930 1.00 1.80 O ATOM 122 CB ASP C 9 12.347 -9.193 2.117 1.00 2.47 C ATOM 123 CG ASP C 9 12.892 -9.795 0.839 1.00 3.10 C ATOM 124 OD1 ASP C 9 13.322 -9.026 -0.045 1.00 3.75 O ATOM 125 OD2 ASP C 9 12.890 -11.036 0.709 1.00 3.42 O ATOM 0 H ASP C 9 11.404 -6.867 1.496 1.00 1.84 H new ATOM 0 HA ASP C 9 10.358 -9.602 1.438 1.00 2.00 H new ATOM 0 HB2 ASP C 9 12.921 -8.301 2.367 1.00 2.47 H new ATOM 0 HB3 ASP C 9 12.485 -9.900 2.935 1.00 2.47 H new ATOM 130 N GLU C 10 10.260 -7.568 3.977 1.00 0.94 N ATOM 131 CA GLU C 10 9.702 -7.356 5.306 1.00 0.79 C ATOM 132 C GLU C 10 8.178 -7.420 5.265 1.00 0.64 C ATOM 133 O GLU C 10 7.540 -7.940 6.180 1.00 0.77 O ATOM 134 CB GLU C 10 10.164 -6.009 5.865 1.00 1.08 C ATOM 135 CG GLU C 10 11.666 -5.924 6.077 1.00 1.88 C ATOM 136 CD GLU C 10 12.112 -4.558 6.556 1.00 2.35 C ATOM 137 OE1 GLU C 10 11.912 -4.248 7.749 1.00 2.92 O ATOM 138 OE2 GLU C 10 12.671 -3.791 5.748 1.00 2.58 O ATOM 0 H GLU C 10 10.649 -6.730 3.545 1.00 0.94 H new ATOM 0 HA GLU C 10 10.061 -8.149 5.962 1.00 0.79 H new ATOM 0 HB2 GLU C 10 9.856 -5.217 5.183 1.00 1.08 H new ATOM 0 HB3 GLU C 10 9.660 -5.826 6.814 1.00 1.08 H new ATOM 0 HG2 GLU C 10 11.969 -6.677 6.805 1.00 1.88 H new ATOM 0 HG3 GLU C 10 12.175 -6.161 5.143 1.00 1.88 H new ATOM 145 N CYS C 11 7.607 -6.892 4.194 1.00 0.58 N ATOM 146 CA CYS C 11 6.167 -6.914 3.996 1.00 0.44 C ATOM 147 C CYS C 11 5.718 -8.303 3.558 1.00 0.37 C ATOM 148 O CYS C 11 5.846 -8.677 2.388 1.00 0.37 O ATOM 149 CB CYS C 11 5.786 -5.871 2.954 1.00 0.42 C ATOM 150 SG CYS C 11 4.013 -5.621 2.729 1.00 0.31 S ATOM 0 H CYS C 11 8.125 -6.439 3.442 1.00 0.58 H new ATOM 0 HA CYS C 11 5.666 -6.677 4.935 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.238 -4.919 3.234 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.220 -6.161 1.997 1.00 0.42 H new ATOM 155 N GLU C 12 5.178 -9.053 4.503 1.00 0.38 N ATOM 156 CA GLU C 12 4.815 -10.442 4.278 1.00 0.38 C ATOM 157 C GLU C 12 3.694 -10.553 3.248 1.00 0.32 C ATOM 158 O GLU C 12 3.633 -11.515 2.482 1.00 0.36 O ATOM 159 CB GLU C 12 4.384 -11.078 5.597 1.00 0.46 C ATOM 160 CG GLU C 12 4.385 -12.597 5.577 1.00 1.30 C ATOM 161 CD GLU C 12 5.764 -13.172 5.321 1.00 1.87 C ATOM 162 OE1 GLU C 12 6.697 -12.860 6.092 1.00 2.11 O ATOM 163 OE2 GLU C 12 5.925 -13.930 4.342 1.00 2.70 O ATOM 0 H GLU C 12 4.979 -8.718 5.446 1.00 0.38 H new ATOM 0 HA GLU C 12 5.685 -10.971 3.888 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.049 -10.734 6.389 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.382 -10.728 5.848 1.00 0.46 H new ATOM 0 HG2 GLU C 12 4.010 -12.970 6.530 1.00 1.30 H new ATOM 0 HG3 GLU C 12 3.699 -12.948 4.806 1.00 1.30 H new ATOM 170 N VAL C 13 2.817 -9.559 3.222 1.00 0.28 N ATOM 171 CA VAL C 13 1.688 -9.573 2.306 1.00 0.28 C ATOM 172 C VAL C 13 2.140 -9.345 0.860 1.00 0.22 C ATOM 173 O VAL C 13 1.656 -10.009 -0.051 1.00 0.22 O ATOM 174 CB VAL C 13 0.605 -8.549 2.717 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.185 -7.159 2.833 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.557 -8.558 1.737 1.00 0.90 C ATOM 0 H VAL C 13 2.866 -8.736 3.823 1.00 0.28 H new ATOM 0 HA VAL C 13 1.240 -10.565 2.364 1.00 0.28 H new ATOM 0 HB VAL C 13 0.229 -8.845 3.696 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.400 -6.460 3.123 1.00 0.83 H new ATOM 0 HG12 VAL C 13 1.972 -7.155 3.587 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.602 -6.857 1.872 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.303 -7.828 2.051 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.195 -8.302 0.741 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -1.007 -9.551 1.715 1.00 0.90 H new ATOM 186 N CYS C 14 3.088 -8.433 0.647 1.00 0.22 N ATOM 187 CA CYS C 14 3.641 -8.227 -0.689 1.00 0.23 C ATOM 188 C CYS C 14 4.435 -9.449 -1.126 1.00 0.21 C ATOM 189 O CYS C 14 4.471 -9.796 -2.306 1.00 0.27 O ATOM 190 CB CYS C 14 4.527 -6.984 -0.739 1.00 0.31 C ATOM 191 SG CYS C 14 3.620 -5.439 -0.966 1.00 0.42 S ATOM 0 H CYS C 14 3.484 -7.834 1.371 1.00 0.22 H new ATOM 0 HA CYS C 14 2.807 -8.077 -1.375 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.101 -6.923 0.186 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.244 -7.095 -1.553 1.00 0.31 H new ATOM 196 N ARG C 15 5.062 -10.095 -0.157 1.00 0.21 N ATOM 197 CA ARG C 15 5.782 -11.337 -0.394 1.00 0.27 C ATOM 198 C ARG C 15 4.814 -12.424 -0.857 1.00 0.27 C ATOM 199 O ARG C 15 5.140 -13.239 -1.718 1.00 0.36 O ATOM 200 CB ARG C 15 6.492 -11.765 0.886 1.00 0.36 C ATOM 201 CG ARG C 15 7.353 -13.005 0.736 1.00 1.07 C ATOM 202 CD ARG C 15 7.922 -13.423 2.077 1.00 1.04 C ATOM 203 NE ARG C 15 8.879 -14.525 1.968 1.00 1.79 N ATOM 204 CZ ARG C 15 9.121 -15.388 2.951 1.00 2.20 C ATOM 205 NH1 ARG C 15 8.407 -15.343 4.073 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.069 -16.306 2.809 1.00 3.06 N ATOM 0 H ARG C 15 5.087 -9.776 0.812 1.00 0.21 H new ATOM 0 HA ARG C 15 6.524 -11.182 -1.177 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.117 -10.942 1.234 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.745 -11.946 1.659 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.760 -13.818 0.317 1.00 1.07 H new ATOM 0 HG3 ARG C 15 8.165 -12.809 0.035 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.412 -12.567 2.542 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.106 -13.720 2.736 1.00 1.04 H new ATOM 0 HE ARG C 15 9.388 -14.637 1.091 1.00 1.79 H new ATOM 0 HH11 ARG C 15 7.671 -14.645 4.182 1.00 2.17 H new ATOM 0 HH12 ARG C 15 8.596 -16.006 4.824 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.612 -16.350 1.946 1.00 3.06 H new ATOM 0 HH22 ARG C 15 10.255 -16.968 3.562 1.00 3.06 H new ATOM 220 N ASP C 16 3.616 -12.401 -0.288 1.00 0.25 N ATOM 221 CA ASP C 16 2.547 -13.326 -0.666 1.00 0.35 C ATOM 222 C ASP C 16 2.001 -12.999 -2.057 1.00 0.40 C ATOM 223 O ASP C 16 1.318 -13.812 -2.680 1.00 0.55 O ATOM 224 CB ASP C 16 1.421 -13.259 0.375 1.00 0.39 C ATOM 225 CG ASP C 16 0.205 -14.089 0.004 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.281 -15.334 0.082 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.843 -13.496 -0.345 1.00 1.87 O ATOM 0 H ASP C 16 3.355 -11.744 0.447 1.00 0.25 H new ATOM 0 HA ASP C 16 2.956 -14.336 -0.697 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.805 -13.600 1.336 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.117 -12.220 0.504 1.00 0.39 H new ATOM 232 N GLY C 17 2.332 -11.818 -2.552 1.00 0.33 N ATOM 233 CA GLY C 17 1.825 -11.383 -3.835 1.00 0.42 C ATOM 234 C GLY C 17 0.654 -10.435 -3.693 1.00 0.37 C ATOM 235 O GLY C 17 -0.076 -10.190 -4.655 1.00 0.46 O ATOM 0 H GLY C 17 2.946 -11.150 -2.086 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.623 -10.892 -4.392 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.519 -12.252 -4.417 1.00 0.42 H new ATOM 239 N GLY C 18 0.473 -9.910 -2.486 1.00 0.27 N ATOM 240 CA GLY C 18 -0.593 -8.962 -2.231 1.00 0.30 C ATOM 241 C GLY C 18 -0.450 -7.698 -3.051 1.00 0.33 C ATOM 242 O GLY C 18 0.653 -7.333 -3.460 1.00 0.41 O ATOM 0 H GLY C 18 1.051 -10.127 -1.674 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.552 -9.430 -2.454 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.602 -8.705 -1.172 1.00 0.30 H new ATOM 246 N GLU C 19 -1.562 -7.029 -3.282 1.00 0.44 N ATOM 247 CA GLU C 19 -1.584 -5.847 -4.124 1.00 0.55 C ATOM 248 C GLU C 19 -1.495 -4.574 -3.292 1.00 0.42 C ATOM 249 O GLU C 19 -1.704 -4.594 -2.077 1.00 0.45 O ATOM 250 CB GLU C 19 -2.848 -5.858 -4.980 1.00 0.83 C ATOM 251 CG GLU C 19 -2.830 -6.956 -6.031 1.00 1.15 C ATOM 252 CD GLU C 19 -4.142 -7.098 -6.765 1.00 1.59 C ATOM 253 OE1 GLU C 19 -4.566 -6.122 -7.417 1.00 1.93 O ATOM 254 OE2 GLU C 19 -4.768 -8.174 -6.675 1.00 2.16 O ATOM 0 H GLU C 19 -2.470 -7.286 -2.895 1.00 0.44 H new ATOM 0 HA GLU C 19 -0.712 -5.863 -4.778 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -3.718 -5.990 -4.336 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -2.959 -4.891 -5.471 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -2.039 -6.748 -6.751 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -2.584 -7.904 -5.553 1.00 1.15 H new ATOM 261 N LEU C 20 -1.173 -3.478 -3.958 1.00 0.40 N ATOM 262 CA LEU C 20 -0.930 -2.209 -3.289 1.00 0.34 C ATOM 263 C LEU C 20 -2.134 -1.287 -3.453 1.00 0.31 C ATOM 264 O LEU C 20 -2.687 -1.174 -4.546 1.00 0.38 O ATOM 265 CB LEU C 20 0.313 -1.555 -3.891 1.00 0.40 C ATOM 266 CG LEU C 20 0.987 -0.493 -3.027 1.00 0.42 C ATOM 267 CD1 LEU C 20 1.564 -1.125 -1.769 1.00 0.55 C ATOM 268 CD2 LEU C 20 2.081 0.215 -3.812 1.00 0.59 C ATOM 0 H LEU C 20 -1.073 -3.441 -4.972 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.772 -2.386 -2.225 1.00 0.34 H new ATOM 0 HB2 LEU C 20 1.042 -2.335 -4.109 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.037 -1.101 -4.843 1.00 0.40 H new ATOM 0 HG LEU C 20 0.238 0.244 -2.736 1.00 0.42 H new ATOM 0 HD11 LEU C 20 2.042 -0.356 -1.162 1.00 0.55 H new ATOM 0 HD12 LEU C 20 0.763 -1.593 -1.197 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.301 -1.879 -2.046 1.00 0.55 H new ATOM 0 HD21 LEU C 20 2.551 0.969 -3.181 1.00 0.59 H new ATOM 0 HD22 LEU C 20 2.829 -0.511 -4.129 1.00 0.59 H new ATOM 0 HD23 LEU C 20 1.647 0.695 -4.689 1.00 0.59 H new ATOM 280 N PHE C 21 -2.534 -0.622 -2.374 1.00 0.31 N ATOM 281 CA PHE C 21 -3.696 0.262 -2.409 1.00 0.32 C ATOM 282 C PHE C 21 -3.281 1.700 -2.117 1.00 0.29 C ATOM 283 O PHE C 21 -3.967 2.438 -1.404 1.00 0.35 O ATOM 284 CB PHE C 21 -4.763 -0.212 -1.411 1.00 0.41 C ATOM 285 CG PHE C 21 -5.225 -1.621 -1.674 1.00 0.50 C ATOM 286 CD1 PHE C 21 -6.132 -1.892 -2.690 1.00 0.56 C ATOM 287 CD2 PHE C 21 -4.764 -2.674 -0.896 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.567 -3.182 -2.923 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.198 -3.966 -1.125 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.059 -4.227 -2.179 1.00 0.75 C ATOM 0 H PHE C 21 -2.073 -0.677 -1.466 1.00 0.31 H new ATOM 0 HA PHE C 21 -4.127 0.228 -3.409 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.361 -0.149 -0.400 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.620 0.460 -1.456 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.501 -1.085 -3.305 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.058 -2.481 -0.102 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.305 -3.373 -3.688 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -4.867 -4.770 -0.484 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.331 -5.245 -2.417 1.00 0.75 H new ATOM 300 N CYS C 22 -2.145 2.091 -2.671 1.00 0.23 N ATOM 301 CA CYS C 22 -1.613 3.427 -2.475 1.00 0.23 C ATOM 302 C CYS C 22 -0.652 3.773 -3.606 1.00 0.20 C ATOM 303 O CYS C 22 -0.121 2.878 -4.263 1.00 0.25 O ATOM 304 CB CYS C 22 -0.908 3.507 -1.118 1.00 0.33 C ATOM 305 SG CYS C 22 0.385 2.250 -0.882 1.00 0.77 S ATOM 0 H CYS C 22 -1.570 1.494 -3.266 1.00 0.23 H new ATOM 0 HA CYS C 22 -2.429 4.149 -2.485 1.00 0.23 H new ATOM 0 HB2 CYS C 22 -0.463 4.496 -1.009 1.00 0.33 H new ATOM 0 HB3 CYS C 22 -1.651 3.402 -0.327 1.00 0.33 H new ATOM 310 N CYS C 23 -0.455 5.067 -3.852 1.00 0.20 N ATOM 311 CA CYS C 23 0.465 5.525 -4.892 1.00 0.21 C ATOM 312 C CYS C 23 1.904 5.163 -4.528 1.00 0.22 C ATOM 313 O CYS C 23 2.185 4.907 -3.357 1.00 0.24 O ATOM 314 CB CYS C 23 0.346 7.039 -5.063 1.00 0.22 C ATOM 315 SG CYS C 23 -1.341 7.660 -4.908 1.00 0.24 S ATOM 0 H CYS C 23 -0.921 5.819 -3.344 1.00 0.20 H new ATOM 0 HA CYS C 23 0.203 5.033 -5.828 1.00 0.21 H new ATOM 0 HB2 CYS C 23 0.973 7.530 -4.319 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.737 7.316 -6.042 1.00 0.22 H new ATOM 320 N ASP C 24 2.806 5.146 -5.507 1.00 0.25 N ATOM 321 CA ASP C 24 4.201 4.777 -5.252 1.00 0.29 C ATOM 322 C ASP C 24 4.792 5.632 -4.140 1.00 0.26 C ATOM 323 O ASP C 24 5.357 5.112 -3.183 1.00 0.28 O ATOM 324 CB ASP C 24 5.059 4.920 -6.516 1.00 0.37 C ATOM 325 CG ASP C 24 4.697 3.920 -7.594 1.00 1.26 C ATOM 326 OD1 ASP C 24 5.190 2.773 -7.546 1.00 1.26 O ATOM 327 OD2 ASP C 24 3.921 4.277 -8.504 1.00 2.23 O ATOM 0 H ASP C 24 2.601 5.381 -6.478 1.00 0.25 H new ATOM 0 HA ASP C 24 4.206 3.731 -4.944 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.947 5.929 -6.912 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.109 4.796 -6.251 1.00 0.37 H new ATOM 332 N THR C 25 4.617 6.942 -4.256 1.00 0.25 N ATOM 333 CA THR C 25 5.122 7.879 -3.265 1.00 0.26 C ATOM 334 C THR C 25 4.510 7.601 -1.893 1.00 0.20 C ATOM 335 O THR C 25 5.216 7.521 -0.887 1.00 0.23 O ATOM 336 CB THR C 25 4.805 9.323 -3.688 1.00 0.32 C ATOM 337 OG1 THR C 25 5.241 9.536 -5.038 1.00 0.75 O ATOM 338 CG2 THR C 25 5.485 10.324 -2.768 1.00 0.74 C ATOM 0 H THR C 25 4.125 7.381 -5.034 1.00 0.25 H new ATOM 0 HA THR C 25 6.202 7.751 -3.199 1.00 0.26 H new ATOM 0 HB THR C 25 3.727 9.472 -3.620 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.037 10.456 -5.306 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.244 11.337 -3.090 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.135 10.175 -1.746 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.565 10.179 -2.807 1.00 0.74 H new ATOM 346 N CYS C 26 3.194 7.426 -1.877 1.00 0.16 N ATOM 347 CA CYS C 26 2.457 7.154 -0.651 1.00 0.16 C ATOM 348 C CYS C 26 2.914 5.840 -0.010 1.00 0.16 C ATOM 349 O CYS C 26 2.999 5.731 1.211 1.00 0.21 O ATOM 350 CB CYS C 26 0.957 7.122 -0.962 1.00 0.17 C ATOM 351 SG CYS C 26 0.360 8.664 -1.700 1.00 0.20 S ATOM 0 H CYS C 26 2.610 7.469 -2.712 1.00 0.16 H new ATOM 0 HA CYS C 26 2.657 7.948 0.068 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.749 6.295 -1.641 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.404 6.926 -0.043 1.00 0.17 H new ATOM 356 N SER C 27 3.218 4.854 -0.843 1.00 0.16 N ATOM 357 CA SER C 27 3.686 3.563 -0.363 1.00 0.21 C ATOM 358 C SER C 27 5.126 3.651 0.134 1.00 0.22 C ATOM 359 O SER C 27 5.494 3.015 1.115 1.00 0.29 O ATOM 360 CB SER C 27 3.582 2.524 -1.476 1.00 0.26 C ATOM 361 OG SER C 27 3.678 1.211 -0.955 1.00 1.03 O ATOM 0 H SER C 27 3.148 4.925 -1.858 1.00 0.16 H new ATOM 0 HA SER C 27 3.055 3.262 0.473 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.634 2.642 -2.001 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.374 2.688 -2.207 1.00 0.26 H new ATOM 0 HG SER C 27 3.182 1.157 -0.112 1.00 1.03 H new ATOM 367 N ARG C 28 5.938 4.453 -0.542 1.00 0.20 N ATOM 368 CA ARG C 28 7.350 4.573 -0.202 1.00 0.25 C ATOM 369 C ARG C 28 7.535 5.144 1.195 1.00 0.23 C ATOM 370 O ARG C 28 8.543 4.885 1.852 1.00 0.31 O ATOM 371 CB ARG C 28 8.070 5.449 -1.221 1.00 0.33 C ATOM 372 CG ARG C 28 8.295 4.767 -2.559 1.00 0.42 C ATOM 373 CD ARG C 28 8.822 5.748 -3.588 1.00 0.57 C ATOM 374 NE ARG C 28 9.072 5.116 -4.880 1.00 1.30 N ATOM 375 CZ ARG C 28 9.555 5.763 -5.939 1.00 1.57 C ATOM 376 NH1 ARG C 28 9.803 7.064 -5.872 1.00 1.41 N ATOM 377 NH2 ARG C 28 9.775 5.109 -7.070 1.00 2.57 N ATOM 0 H ARG C 28 5.643 5.030 -1.329 1.00 0.20 H new ATOM 0 HA ARG C 28 7.782 3.573 -0.222 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.491 6.359 -1.379 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.033 5.752 -0.811 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.002 3.946 -2.438 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.360 4.332 -2.911 1.00 0.42 H new ATOM 0 HD2 ARG C 28 8.104 6.558 -3.715 1.00 0.57 H new ATOM 0 HD3 ARG C 28 9.745 6.195 -3.220 1.00 0.57 H new ATOM 0 HE ARG C 28 8.865 4.122 -4.977 1.00 1.30 H new ATOM 0 HH11 ARG C 28 9.624 7.573 -5.007 1.00 1.41 H new ATOM 0 HH12 ARG C 28 10.173 7.555 -6.686 1.00 1.41 H new ATOM 0 HH21 ARG C 28 9.574 4.111 -7.129 1.00 2.57 H new ATOM 0 HH22 ARG C 28 10.145 5.604 -7.882 1.00 2.57 H new ATOM 391 N VAL C 29 6.570 5.929 1.641 1.00 0.20 N ATOM 392 CA VAL C 29 6.627 6.502 2.974 1.00 0.25 C ATOM 393 C VAL C 29 5.828 5.676 3.985 1.00 0.22 C ATOM 394 O VAL C 29 6.299 5.440 5.101 1.00 0.31 O ATOM 395 CB VAL C 29 6.154 7.972 2.982 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.158 8.848 2.253 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.782 8.114 2.345 1.00 0.89 C ATOM 0 H VAL C 29 5.742 6.183 1.103 1.00 0.20 H new ATOM 0 HA VAL C 29 7.673 6.481 3.278 1.00 0.25 H new ATOM 0 HB VAL C 29 6.080 8.295 4.020 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.814 9.882 2.265 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.126 8.782 2.749 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.255 8.510 1.221 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.478 9.160 2.366 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.823 7.769 1.312 1.00 0.89 H new ATOM 0 HG23 VAL C 29 4.060 7.515 2.899 1.00 0.89 H new ATOM 407 N PHE C 30 4.640 5.217 3.600 1.00 0.15 N ATOM 408 CA PHE C 30 3.793 4.448 4.509 1.00 0.17 C ATOM 409 C PHE C 30 3.395 3.116 3.870 1.00 0.17 C ATOM 410 O PHE C 30 2.217 2.870 3.602 1.00 0.25 O ATOM 411 CB PHE C 30 2.525 5.235 4.884 1.00 0.20 C ATOM 412 CG PHE C 30 2.758 6.681 5.237 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.701 7.025 6.197 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.049 7.696 4.610 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.927 8.349 6.525 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.272 9.020 4.936 1.00 0.54 C ATOM 417 CZ PHE C 30 3.168 9.356 5.886 1.00 0.62 C ATOM 0 H PHE C 30 4.244 5.362 2.672 1.00 0.15 H new ATOM 0 HA PHE C 30 4.368 4.258 5.416 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.825 5.188 4.049 1.00 0.20 H new ATOM 0 HB3 PHE C 30 2.046 4.742 5.730 1.00 0.20 H new ATOM 0 HD1 PHE C 30 4.265 6.249 6.693 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.314 7.448 3.858 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.674 8.611 7.260 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.722 9.795 4.424 1.00 0.54 H new ATOM 0 HZ PHE C 30 3.305 10.392 6.158 1.00 0.62 H new ATOM 427 N HIS C 31 4.380 2.264 3.626 1.00 0.17 N ATOM 428 CA HIS C 31 4.142 0.985 2.966 1.00 0.20 C ATOM 429 C HIS C 31 3.349 0.039 3.859 1.00 0.22 C ATOM 430 O HIS C 31 2.348 -0.523 3.433 1.00 0.25 O ATOM 431 CB HIS C 31 5.470 0.340 2.558 1.00 0.26 C ATOM 432 CG HIS C 31 5.326 -0.892 1.708 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.889 -0.884 0.401 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.600 -2.187 2.001 1.00 0.33 C ATOM 435 CE1 HIS C 31 4.906 -2.149 -0.047 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.332 -2.982 0.886 1.00 0.37 N ATOM 0 H HIS C 31 5.354 2.434 3.875 1.00 0.17 H new ATOM 0 HA HIS C 31 3.551 1.177 2.070 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.065 1.074 2.015 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.027 0.082 3.459 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.603 -0.062 -0.131 1.00 0.34 H new ATOM 0 HD2 HIS C 31 5.968 -2.547 2.950 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.610 -2.448 -1.042 1.00 0.38 H new ATOM 444 N GLU C 32 3.779 -0.104 5.102 1.00 0.27 N ATOM 445 CA GLU C 32 3.167 -1.054 6.023 1.00 0.33 C ATOM 446 C GLU C 32 1.693 -0.718 6.226 1.00 0.35 C ATOM 447 O GLU C 32 0.822 -1.586 6.143 1.00 0.41 O ATOM 448 CB GLU C 32 3.888 -1.044 7.375 1.00 0.42 C ATOM 449 CG GLU C 32 5.404 -1.159 7.280 1.00 0.90 C ATOM 450 CD GLU C 32 6.089 0.182 7.084 1.00 1.72 C ATOM 451 OE1 GLU C 32 6.230 0.617 5.921 1.00 2.56 O ATOM 452 OE2 GLU C 32 6.478 0.816 8.085 1.00 2.15 O ATOM 0 H GLU C 32 4.553 0.428 5.500 1.00 0.27 H new ATOM 0 HA GLU C 32 3.253 -2.050 5.588 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.638 -0.122 7.900 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.510 -1.868 7.981 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.785 -1.626 8.188 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.662 -1.817 6.450 1.00 0.90 H new ATOM 459 N ASP C 33 1.439 0.556 6.480 1.00 0.35 N ATOM 460 CA ASP C 33 0.086 1.064 6.685 1.00 0.39 C ATOM 461 C ASP C 33 -0.757 0.927 5.424 1.00 0.38 C ATOM 462 O ASP C 33 -1.985 0.871 5.495 1.00 0.44 O ATOM 463 CB ASP C 33 0.113 2.527 7.129 1.00 0.42 C ATOM 464 CG ASP C 33 0.581 2.697 8.561 1.00 0.88 C ATOM 465 OD1 ASP C 33 -0.260 2.613 9.481 1.00 1.28 O ATOM 466 OD2 ASP C 33 1.793 2.912 8.773 1.00 1.33 O ATOM 0 H ASP C 33 2.164 1.270 6.551 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.368 0.462 7.472 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.770 3.091 6.467 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.885 2.952 7.025 1.00 0.42 H new ATOM 471 N CYS C 34 -0.097 0.870 4.274 1.00 0.32 N ATOM 472 CA CYS C 34 -0.788 0.750 2.993 1.00 0.34 C ATOM 473 C CYS C 34 -1.507 -0.593 2.894 1.00 0.45 C ATOM 474 O CYS C 34 -2.451 -0.756 2.122 1.00 0.71 O ATOM 475 CB CYS C 34 0.205 0.914 1.836 1.00 0.37 C ATOM 476 SG CYS C 34 -0.540 0.787 0.176 1.00 1.35 S ATOM 0 H CYS C 34 0.920 0.905 4.201 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.533 1.542 2.927 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.693 1.884 1.928 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.982 0.156 1.931 1.00 0.37 H new ATOM 481 N HIS C 35 -1.070 -1.548 3.703 1.00 0.36 N ATOM 482 CA HIS C 35 -1.668 -2.873 3.708 1.00 0.44 C ATOM 483 C HIS C 35 -2.493 -3.075 4.972 1.00 0.54 C ATOM 484 O HIS C 35 -2.687 -4.202 5.428 1.00 0.71 O ATOM 485 CB HIS C 35 -0.589 -3.954 3.615 1.00 0.37 C ATOM 486 CG HIS C 35 0.365 -3.757 2.476 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.208 -4.308 1.222 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.506 -3.030 2.424 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.246 -3.909 0.471 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.062 -3.128 1.158 1.00 0.39 N ATOM 0 H HIS C 35 -0.303 -1.428 4.364 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.320 -2.955 2.839 1.00 0.44 H new ATOM 0 HB2 HIS C 35 -0.027 -3.975 4.549 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -1.070 -4.927 3.511 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.558 -4.910 0.920 1.00 0.36 H new ATOM 0 HD2 HIS C 35 1.920 -2.461 3.243 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.395 -4.190 -0.561 1.00 0.38 H new ATOM 498 N ILE C 36 -2.960 -1.975 5.547 1.00 0.60 N ATOM 499 CA ILE C 36 -3.793 -2.026 6.740 1.00 0.78 C ATOM 500 C ILE C 36 -5.084 -1.236 6.522 1.00 0.98 C ATOM 501 O ILE C 36 -5.043 -0.060 6.168 1.00 1.18 O ATOM 502 CB ILE C 36 -3.053 -1.469 7.982 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.780 -2.278 8.254 1.00 1.04 C ATOM 504 CG2 ILE C 36 -3.967 -1.483 9.202 1.00 1.49 C ATOM 505 CD1 ILE C 36 -1.016 -1.827 9.482 1.00 1.31 C ATOM 0 H ILE C 36 -2.775 -1.032 5.204 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.029 -3.074 6.924 1.00 0.78 H new ATOM 0 HB ILE C 36 -2.769 -0.436 7.779 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.047 -3.328 8.370 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.125 -2.209 7.385 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -3.429 -1.088 10.064 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -4.844 -0.865 9.007 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -4.283 -2.506 9.408 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.129 -2.448 9.607 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -0.716 -0.786 9.362 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.652 -1.922 10.362 1.00 1.31 H new ATOM 517 N PRO C 37 -6.248 -1.879 6.709 1.00 1.05 N ATOM 518 CA PRO C 37 -6.342 -3.298 7.058 1.00 0.99 C ATOM 519 C PRO C 37 -6.019 -4.198 5.867 1.00 1.12 C ATOM 520 O PRO C 37 -6.293 -3.843 4.717 1.00 1.33 O ATOM 521 CB PRO C 37 -7.813 -3.481 7.476 1.00 1.21 C ATOM 522 CG PRO C 37 -8.383 -2.102 7.560 1.00 1.36 C ATOM 523 CD PRO C 37 -7.575 -1.265 6.611 1.00 1.37 C ATOM 0 HA PRO C 37 -5.632 -3.571 7.839 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.355 -4.085 6.748 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -7.887 -3.994 8.435 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -9.438 -2.098 7.284 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -8.318 -1.713 8.576 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -7.969 -1.306 5.595 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.561 -0.215 6.905 1.00 1.37 H new ATOM 531 N PRO C 38 -5.413 -5.366 6.120 1.00 1.25 N ATOM 532 CA PRO C 38 -5.088 -6.331 5.069 1.00 1.62 C ATOM 533 C PRO C 38 -6.327 -7.077 4.582 1.00 1.90 C ATOM 534 O PRO C 38 -6.474 -8.278 4.806 1.00 2.49 O ATOM 535 CB PRO C 38 -4.114 -7.290 5.758 1.00 1.84 C ATOM 536 CG PRO C 38 -4.501 -7.239 7.196 1.00 1.65 C ATOM 537 CD PRO C 38 -4.984 -5.833 7.450 1.00 1.28 C ATOM 0 HA PRO C 38 -4.672 -5.854 4.181 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -4.201 -8.300 5.358 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -3.080 -6.978 5.613 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -5.284 -7.965 7.415 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -3.653 -7.481 7.837 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -5.806 -5.815 8.165 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.192 -5.205 7.859 1.00 1.28 H new ATOM 545 N VAL C 39 -7.219 -6.350 3.921 1.00 1.84 N ATOM 546 CA VAL C 39 -8.460 -6.923 3.419 1.00 2.19 C ATOM 547 C VAL C 39 -8.173 -7.980 2.358 1.00 2.54 C ATOM 548 O VAL C 39 -8.854 -9.006 2.294 1.00 3.09 O ATOM 549 CB VAL C 39 -9.388 -5.835 2.827 1.00 2.81 C ATOM 550 CG1 VAL C 39 -10.712 -6.431 2.372 1.00 3.38 C ATOM 551 CG2 VAL C 39 -9.627 -4.720 3.836 1.00 3.37 C ATOM 0 H VAL C 39 -7.104 -5.357 3.720 1.00 1.84 H new ATOM 0 HA VAL C 39 -8.968 -7.388 4.264 1.00 2.19 H new ATOM 0 HB VAL C 39 -8.889 -5.412 1.955 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -11.343 -5.643 1.961 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -10.528 -7.185 1.607 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -11.215 -6.892 3.222 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -10.282 -3.967 3.398 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -10.095 -5.132 4.730 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -8.675 -4.261 4.104 1.00 3.37 H new ATOM 561 N GLU C 40 -7.143 -7.716 1.544 1.00 2.95 N ATOM 562 CA GLU C 40 -6.716 -8.609 0.457 1.00 3.83 C ATOM 563 C GLU C 40 -7.721 -8.597 -0.694 1.00 4.07 C ATOM 564 O GLU C 40 -7.345 -8.447 -1.857 1.00 4.86 O ATOM 565 CB GLU C 40 -6.487 -10.038 0.966 1.00 4.77 C ATOM 566 CG GLU C 40 -5.381 -10.145 2.006 1.00 5.29 C ATOM 567 CD GLU C 40 -5.207 -11.554 2.525 1.00 5.77 C ATOM 568 OE1 GLU C 40 -5.956 -11.952 3.445 1.00 6.04 O ATOM 569 OE2 GLU C 40 -4.318 -12.271 2.021 1.00 6.17 O ATOM 0 H GLU C 40 -6.578 -6.870 1.621 1.00 2.95 H new ATOM 0 HA GLU C 40 -5.765 -8.233 0.079 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -7.415 -10.415 1.395 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -6.243 -10.681 0.120 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -4.442 -9.804 1.569 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -5.605 -9.480 2.840 1.00 5.29 H new ATOM 576 N ALA C 41 -8.991 -8.763 -0.363 1.00 3.75 N ATOM 577 CA ALA C 41 -10.062 -8.619 -1.331 1.00 4.31 C ATOM 578 C ALA C 41 -10.446 -7.148 -1.438 1.00 3.91 C ATOM 579 O ALA C 41 -9.700 -6.284 -0.973 1.00 4.35 O ATOM 580 CB ALA C 41 -11.260 -9.464 -0.926 1.00 5.04 C ATOM 0 H ALA C 41 -9.306 -9.000 0.578 1.00 3.75 H new ATOM 0 HA ALA C 41 -9.722 -8.969 -2.305 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -12.055 -9.345 -1.662 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -10.966 -10.512 -0.876 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -11.619 -9.141 0.051 1.00 5.04 H new ATOM 586 N GLU C 42 -11.605 -6.867 -2.034 1.00 3.45 N ATOM 587 CA GLU C 42 -12.067 -5.492 -2.228 1.00 3.39 C ATOM 588 C GLU C 42 -11.048 -4.700 -3.038 1.00 3.01 C ATOM 589 O GLU C 42 -10.467 -3.725 -2.560 1.00 3.48 O ATOM 590 CB GLU C 42 -12.336 -4.811 -0.882 1.00 3.87 C ATOM 591 CG GLU C 42 -13.532 -5.387 -0.144 1.00 4.45 C ATOM 592 CD GLU C 42 -14.802 -5.321 -0.964 1.00 4.95 C ATOM 593 OE1 GLU C 42 -15.410 -4.234 -1.039 1.00 5.25 O ATOM 594 OE2 GLU C 42 -15.210 -6.361 -1.528 1.00 5.36 O ATOM 0 H GLU C 42 -12.244 -7.577 -2.392 1.00 3.45 H new ATOM 0 HA GLU C 42 -13.004 -5.521 -2.784 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -11.451 -4.904 -0.253 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -12.499 -3.746 -1.048 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -13.327 -6.424 0.121 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -13.676 -4.843 0.789 1.00 4.45 H new ATOM 601 N ARG C 43 -10.834 -5.130 -4.270 1.00 2.70 N ATOM 602 CA ARG C 43 -9.826 -4.519 -5.124 1.00 2.78 C ATOM 603 C ARG C 43 -10.473 -3.645 -6.190 1.00 2.37 C ATOM 604 O ARG C 43 -9.884 -3.382 -7.243 1.00 2.81 O ATOM 605 CB ARG C 43 -8.953 -5.597 -5.763 1.00 3.51 C ATOM 606 CG ARG C 43 -8.114 -6.360 -4.754 1.00 4.14 C ATOM 607 CD ARG C 43 -7.443 -7.564 -5.385 1.00 4.90 C ATOM 608 NE ARG C 43 -8.416 -8.563 -5.830 1.00 5.50 N ATOM 609 CZ ARG C 43 -8.119 -9.583 -6.634 1.00 6.34 C ATOM 610 NH1 ARG C 43 -6.889 -9.724 -7.110 1.00 6.70 N ATOM 611 NH2 ARG C 43 -9.058 -10.460 -6.964 1.00 7.08 N ATOM 0 H ARG C 43 -11.344 -5.900 -4.703 1.00 2.70 H new ATOM 0 HA ARG C 43 -9.194 -3.880 -4.508 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -9.589 -6.299 -6.302 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -8.295 -5.134 -6.498 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -7.356 -5.698 -4.335 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -8.745 -6.686 -3.927 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -6.842 -7.240 -6.234 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -6.761 -8.017 -4.666 1.00 4.90 H new ATOM 0 HE ARG C 43 -9.379 -8.473 -5.505 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -6.165 -9.050 -6.861 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -6.667 -10.507 -7.725 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -10.006 -10.353 -6.602 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -8.832 -11.241 -7.579 1.00 7.08 H new ATOM 625 N THR C 44 -11.685 -3.195 -5.906 1.00 2.06 N ATOM 626 CA THR C 44 -12.397 -2.303 -6.801 1.00 2.06 C ATOM 627 C THR C 44 -13.543 -1.611 -6.057 1.00 2.16 C ATOM 628 O THR C 44 -14.329 -2.259 -5.360 1.00 2.44 O ATOM 629 CB THR C 44 -12.924 -3.046 -8.058 1.00 2.52 C ATOM 630 OG1 THR C 44 -13.475 -2.113 -8.995 1.00 2.71 O ATOM 631 CG2 THR C 44 -13.975 -4.091 -7.706 1.00 3.35 C ATOM 0 H THR C 44 -12.197 -3.436 -5.057 1.00 2.06 H new ATOM 0 HA THR C 44 -11.693 -1.546 -7.147 1.00 2.06 H new ATOM 0 HB THR C 44 -12.073 -3.560 -8.506 1.00 2.52 H new ATOM 0 HG1 THR C 44 -13.802 -2.595 -9.783 1.00 2.71 H new ATOM 0 HG21 THR C 44 -14.315 -4.586 -8.616 1.00 3.35 H new ATOM 0 HG22 THR C 44 -13.542 -4.830 -7.032 1.00 3.35 H new ATOM 0 HG23 THR C 44 -14.821 -3.606 -7.218 1.00 3.35 H new ATOM 639 N PRO C 45 -13.625 -0.275 -6.156 1.00 2.33 N ATOM 640 CA PRO C 45 -12.663 0.537 -6.907 1.00 2.39 C ATOM 641 C PRO C 45 -11.321 0.637 -6.181 1.00 2.07 C ATOM 642 O PRO C 45 -11.251 0.455 -4.966 1.00 2.57 O ATOM 643 CB PRO C 45 -13.328 1.926 -6.979 1.00 3.07 C ATOM 644 CG PRO C 45 -14.725 1.732 -6.475 1.00 3.27 C ATOM 645 CD PRO C 45 -14.664 0.555 -5.542 1.00 2.88 C ATOM 0 HA PRO C 45 -12.445 0.108 -7.885 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -12.789 2.651 -6.369 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -13.329 2.307 -8.000 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -15.081 2.623 -5.958 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -15.415 1.544 -7.298 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -14.400 0.853 -4.527 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -15.619 0.033 -5.482 1.00 2.88 H new ATOM 653 N TRP C 46 -10.262 0.911 -6.927 1.00 1.46 N ATOM 654 CA TRP C 46 -8.941 1.063 -6.335 1.00 1.16 C ATOM 655 C TRP C 46 -8.789 2.484 -5.814 1.00 0.93 C ATOM 656 O TRP C 46 -9.011 3.443 -6.551 1.00 1.34 O ATOM 657 CB TRP C 46 -7.846 0.754 -7.364 1.00 1.27 C ATOM 658 CG TRP C 46 -6.458 0.840 -6.805 1.00 1.17 C ATOM 659 CD1 TRP C 46 -5.773 -0.150 -6.166 1.00 1.48 C ATOM 660 CD2 TRP C 46 -5.586 1.979 -6.835 1.00 1.05 C ATOM 661 NE1 TRP C 46 -4.529 0.299 -5.800 1.00 1.60 N ATOM 662 CE2 TRP C 46 -4.389 1.603 -6.196 1.00 1.34 C ATOM 663 CE3 TRP C 46 -5.700 3.279 -7.339 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -3.317 2.480 -6.050 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.635 4.147 -7.193 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.458 3.744 -6.554 1.00 1.35 C ATOM 0 H TRP C 46 -10.290 1.032 -7.939 1.00 1.46 H new ATOM 0 HA TRP C 46 -8.836 0.358 -5.510 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -8.007 -0.247 -7.764 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -7.937 1.449 -8.199 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -6.154 -1.143 -5.976 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -3.822 -0.250 -5.311 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -6.605 3.599 -7.834 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -2.407 2.173 -5.556 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -4.713 5.153 -7.579 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -2.643 4.446 -6.456 1.00 1.35 H new ATOM 677 N ASN C 47 -8.412 2.621 -4.553 1.00 0.83 N ATOM 678 CA ASN C 47 -8.376 3.930 -3.922 1.00 0.68 C ATOM 679 C ASN C 47 -7.208 4.033 -2.942 1.00 0.56 C ATOM 680 O ASN C 47 -7.006 3.146 -2.113 1.00 0.75 O ATOM 681 CB ASN C 47 -9.704 4.163 -3.195 1.00 0.92 C ATOM 682 CG ASN C 47 -9.858 5.570 -2.657 1.00 1.64 C ATOM 683 OD1 ASN C 47 -9.321 6.525 -3.214 1.00 2.49 O ATOM 684 ND2 ASN C 47 -10.609 5.702 -1.571 1.00 2.18 N ATOM 0 H ASN C 47 -8.129 1.848 -3.950 1.00 0.83 H new ATOM 0 HA ASN C 47 -8.233 4.694 -4.687 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -10.526 3.952 -3.879 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -9.787 3.456 -2.370 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -10.760 6.625 -1.165 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -11.035 4.880 -1.143 1.00 2.18 H new ATOM 691 N CYS C 48 -6.436 5.111 -3.048 1.00 0.39 N ATOM 692 CA CYS C 48 -5.326 5.355 -2.135 1.00 0.28 C ATOM 693 C CYS C 48 -5.850 5.924 -0.827 1.00 0.25 C ATOM 694 O CYS C 48 -6.229 7.096 -0.752 1.00 0.27 O ATOM 695 CB CYS C 48 -4.306 6.319 -2.758 1.00 0.24 C ATOM 696 SG CYS C 48 -2.916 6.769 -1.677 1.00 0.19 S ATOM 0 H CYS C 48 -6.560 5.831 -3.760 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.824 4.407 -1.941 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.909 5.866 -3.666 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.825 7.230 -3.056 1.00 0.24 H new ATOM 701 N ILE C 49 -5.863 5.084 0.200 1.00 0.27 N ATOM 702 CA ILE C 49 -6.397 5.459 1.505 1.00 0.34 C ATOM 703 C ILE C 49 -5.703 6.697 2.075 1.00 0.35 C ATOM 704 O ILE C 49 -6.341 7.524 2.719 1.00 0.46 O ATOM 705 CB ILE C 49 -6.303 4.292 2.521 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.880 3.712 2.566 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.319 3.205 2.181 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.713 2.587 3.564 1.00 0.47 C ATOM 0 H ILE C 49 -5.506 4.129 0.154 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.448 5.698 1.345 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.535 4.685 3.511 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.614 3.348 1.574 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.179 4.510 2.811 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.239 2.393 2.904 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.325 3.624 2.215 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -7.119 2.821 1.181 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.684 2.228 3.539 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -4.947 2.951 4.565 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.388 1.770 3.308 1.00 0.47 H new ATOM 720 N PHE C 50 -4.410 6.845 1.804 1.00 0.30 N ATOM 721 CA PHE C 50 -3.648 7.968 2.347 1.00 0.37 C ATOM 722 C PHE C 50 -4.023 9.272 1.659 1.00 0.40 C ATOM 723 O PHE C 50 -4.234 10.288 2.321 1.00 0.57 O ATOM 724 CB PHE C 50 -2.145 7.727 2.212 1.00 0.39 C ATOM 725 CG PHE C 50 -1.701 6.424 2.805 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.772 6.208 4.172 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.217 5.413 1.994 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.369 5.008 4.716 1.00 0.91 C ATOM 729 CE2 PHE C 50 -0.814 4.214 2.533 1.00 0.78 C ATOM 730 CZ PHE C 50 -0.891 4.009 3.896 1.00 0.89 C ATOM 0 H PHE C 50 -3.870 6.209 1.217 1.00 0.30 H new ATOM 0 HA PHE C 50 -3.898 8.048 3.405 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -1.873 7.750 1.157 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -1.608 8.542 2.697 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.147 6.988 4.818 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.155 5.567 0.927 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.428 4.851 5.783 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -0.437 3.432 1.890 1.00 0.78 H new ATOM 0 HZ PHE C 50 -0.577 3.066 4.319 1.00 0.89 H new ATOM 740 N CYS C 51 -4.117 9.241 0.332 1.00 0.27 N ATOM 741 CA CYS C 51 -4.465 10.436 -0.430 1.00 0.31 C ATOM 742 C CYS C 51 -5.827 10.974 -0.005 1.00 0.46 C ATOM 743 O CYS C 51 -6.028 12.187 0.074 1.00 0.57 O ATOM 744 CB CYS C 51 -4.454 10.152 -1.941 1.00 0.24 C ATOM 745 SG CYS C 51 -2.840 10.366 -2.736 1.00 0.29 S ATOM 0 H CYS C 51 -3.958 8.408 -0.234 1.00 0.27 H new ATOM 0 HA CYS C 51 -3.711 11.194 -0.218 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.794 9.130 -2.108 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.174 10.811 -2.427 1.00 0.24 H new ATOM 750 N ARG C 52 -6.743 10.071 0.315 1.00 0.53 N ATOM 751 CA ARG C 52 -8.105 10.460 0.644 1.00 0.75 C ATOM 752 C ARG C 52 -8.225 10.920 2.095 1.00 0.88 C ATOM 753 O ARG C 52 -9.254 11.464 2.493 1.00 1.08 O ATOM 754 CB ARG C 52 -9.065 9.306 0.370 1.00 0.91 C ATOM 755 CG ARG C 52 -8.940 8.739 -1.036 1.00 1.41 C ATOM 756 CD ARG C 52 -9.176 9.793 -2.110 1.00 1.99 C ATOM 757 NE ARG C 52 -9.058 9.225 -3.453 1.00 2.73 N ATOM 758 CZ ARG C 52 -8.839 9.938 -4.558 1.00 3.62 C ATOM 759 NH1 ARG C 52 -8.709 11.258 -4.495 1.00 3.97 N ATOM 760 NH2 ARG C 52 -8.747 9.329 -5.732 1.00 4.55 N ATOM 0 H ARG C 52 -6.568 9.067 0.354 1.00 0.53 H new ATOM 0 HA ARG C 52 -8.372 11.304 0.008 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.881 8.511 1.092 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -10.088 9.649 0.526 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -7.947 8.309 -1.165 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -9.657 7.928 -1.163 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -10.168 10.227 -1.983 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -8.456 10.603 -1.991 1.00 1.99 H new ATOM 0 HE ARG C 52 -9.150 8.214 -3.551 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -8.777 11.735 -3.596 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -8.542 11.795 -5.346 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -8.844 8.315 -5.790 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -8.579 9.874 -6.578 1.00 4.55 H new ATOM 774 N MET C 53 -7.175 10.715 2.885 1.00 0.86 N ATOM 775 CA MET C 53 -7.174 11.175 4.274 1.00 1.07 C ATOM 776 C MET C 53 -7.129 12.697 4.328 1.00 1.75 C ATOM 777 O MET C 53 -7.565 13.309 5.301 1.00 2.25 O ATOM 778 CB MET C 53 -5.987 10.599 5.059 1.00 1.66 C ATOM 779 CG MET C 53 -6.058 9.097 5.281 1.00 2.21 C ATOM 780 SD MET C 53 -4.645 8.463 6.209 1.00 3.38 S ATOM 781 CE MET C 53 -4.909 9.238 7.805 1.00 3.99 C ATOM 0 H MET C 53 -6.321 10.239 2.593 1.00 0.86 H new ATOM 0 HA MET C 53 -8.095 10.820 4.736 1.00 1.07 H new ATOM 0 HB2 MET C 53 -5.065 10.833 4.526 1.00 1.66 H new ATOM 0 HB3 MET C 53 -5.931 11.096 6.027 1.00 1.66 H new ATOM 0 HG2 MET C 53 -6.977 8.856 5.816 1.00 2.21 H new ATOM 0 HG3 MET C 53 -6.109 8.593 4.316 1.00 2.21 H new ATOM 0 HE1 MET C 53 -4.315 8.725 8.561 1.00 3.99 H new ATOM 0 HE2 MET C 53 -4.608 10.285 7.755 1.00 3.99 H new ATOM 0 HE3 MET C 53 -5.965 9.176 8.069 1.00 3.99 H new ATOM 791 N LYS C 54 -6.604 13.300 3.267 1.00 2.39 N ATOM 792 CA LYS C 54 -6.519 14.755 3.173 1.00 3.47 C ATOM 793 C LYS C 54 -7.904 15.370 3.017 1.00 4.06 C ATOM 794 O LYS C 54 -8.111 16.543 3.328 1.00 4.54 O ATOM 795 CB LYS C 54 -5.656 15.169 1.979 1.00 4.30 C ATOM 796 CG LYS C 54 -4.251 14.585 2.000 1.00 4.89 C ATOM 797 CD LYS C 54 -3.402 15.081 0.830 1.00 5.90 C ATOM 798 CE LYS C 54 -3.749 14.395 -0.492 1.00 6.69 C ATOM 799 NZ LYS C 54 -5.091 14.778 -1.017 1.00 7.40 N ATOM 0 H LYS C 54 -6.230 12.804 2.458 1.00 2.39 H new ATOM 0 HA LYS C 54 -6.065 15.118 4.095 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -6.153 14.860 1.060 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -5.586 16.256 1.954 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -3.763 14.850 2.938 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -4.311 13.497 1.968 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -3.537 16.157 0.721 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -2.349 14.913 1.055 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -2.991 14.645 -1.234 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -3.715 13.314 -0.353 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -5.035 14.913 -2.047 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -5.775 14.025 -0.803 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -5.400 15.664 -0.568 1.00 7.40 H new ATOM 813 N GLU C 55 -8.848 14.570 2.540 1.00 4.51 N ATOM 814 CA GLU C 55 -10.180 15.062 2.234 1.00 5.50 C ATOM 815 C GLU C 55 -10.992 15.222 3.510 1.00 6.29 C ATOM 816 O GLU C 55 -11.169 14.270 4.271 1.00 6.66 O ATOM 817 CB GLU C 55 -10.903 14.112 1.274 1.00 5.86 C ATOM 818 CG GLU C 55 -10.053 13.657 0.096 1.00 6.37 C ATOM 819 CD GLU C 55 -9.424 14.807 -0.661 1.00 7.01 C ATOM 820 OE1 GLU C 55 -10.144 15.505 -1.403 1.00 7.46 O ATOM 821 OE2 GLU C 55 -8.200 15.009 -0.529 1.00 7.31 O ATOM 0 H GLU C 55 -8.713 13.576 2.357 1.00 4.51 H new ATOM 0 HA GLU C 55 -10.079 16.034 1.752 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -11.236 13.235 1.829 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -11.797 14.607 0.894 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -9.267 12.994 0.457 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -10.671 13.075 -0.587 1.00 6.37 H new ATOM 828 N SER C 56 -11.463 16.429 3.752 1.00 6.83 N ATOM 829 CA SER C 56 -12.305 16.706 4.898 1.00 7.85 C ATOM 830 C SER C 56 -13.498 17.549 4.467 1.00 8.84 C ATOM 831 O SER C 56 -13.362 18.787 4.390 1.00 9.19 O ATOM 832 CB SER C 56 -11.501 17.417 5.990 1.00 8.01 C ATOM 833 OG SER C 56 -10.389 16.629 6.391 1.00 8.31 O ATOM 834 OXT SER C 56 -14.559 16.964 4.170 1.00 9.43 O ATOM 0 H SER C 56 -11.274 17.241 3.164 1.00 6.83 H new ATOM 0 HA SER C 56 -12.672 15.765 5.308 1.00 7.85 H new ATOM 0 HB2 SER C 56 -11.154 18.383 5.622 1.00 8.01 H new ATOM 0 HB3 SER C 56 -12.142 17.614 6.850 1.00 8.01 H new ATOM 0 HG SER C 56 -9.888 17.102 7.088 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.674 8.382 -2.750 1.00 0.21 ZN HETATM 842 ZN ZN C 102 3.738 -4.195 0.956 1.00 0.33 ZN