USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.0554 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -57:sc= 1.26 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.251 K(o=-0.25,f=-6.4!) USER MOD Single : A 22 HIS : no HE2:sc= -2.28! C(o=-2.3!,f=-3.8!) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0198) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.34 X(o=-0.34,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.582 -4.385 -7.011 1.00 0.00 N ATOM 2 CA GLY A 1 15.468 -5.337 -6.786 1.00 0.00 C ATOM 3 C GLY A 1 14.499 -4.843 -5.733 1.00 0.00 C ATOM 4 O GLY A 1 14.850 -4.003 -4.901 1.00 0.00 O ATOM 0 H1 GLY A 1 16.425 -3.871 -7.901 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.625 -3.708 -6.223 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.479 -4.908 -7.067 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.934 -5.497 -7.723 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.873 -6.302 -6.481 1.00 0.00 H new ATOM 10 N THR A 2 13.284 -5.361 -5.766 1.00 0.00 N ATOM 11 CA THR A 2 12.250 -4.960 -4.829 1.00 0.00 C ATOM 12 C THR A 2 12.326 -5.776 -3.536 1.00 0.00 C ATOM 13 O THR A 2 11.905 -6.933 -3.503 1.00 0.00 O ATOM 14 CB THR A 2 10.851 -5.129 -5.465 1.00 0.00 C ATOM 15 OG1 THR A 2 10.699 -4.222 -6.564 1.00 0.00 O ATOM 16 CG2 THR A 2 9.740 -4.886 -4.454 1.00 0.00 C ATOM 0 H THR A 2 12.987 -6.068 -6.439 1.00 0.00 H new ATOM 0 HA THR A 2 12.414 -3.910 -4.587 1.00 0.00 H new ATOM 0 HB THR A 2 10.773 -6.158 -5.817 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.842 -3.304 -6.253 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.772 -5.014 -4.939 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.832 -5.598 -3.634 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.819 -3.871 -4.064 1.00 0.00 H new ATOM 24 N TYR A 3 12.896 -5.188 -2.483 1.00 0.00 N ATOM 25 CA TYR A 3 12.862 -5.815 -1.158 1.00 0.00 C ATOM 26 C TYR A 3 11.428 -5.855 -0.644 1.00 0.00 C ATOM 27 O TYR A 3 10.987 -6.837 -0.050 1.00 0.00 O ATOM 28 CB TYR A 3 13.736 -5.056 -0.151 1.00 0.00 C ATOM 29 CG TYR A 3 15.128 -4.740 -0.648 1.00 0.00 C ATOM 30 CD1 TYR A 3 16.076 -5.742 -0.797 1.00 0.00 C ATOM 31 CD2 TYR A 3 15.494 -3.437 -0.963 1.00 0.00 C ATOM 32 CE1 TYR A 3 17.348 -5.455 -1.248 1.00 0.00 C ATOM 33 CE2 TYR A 3 16.763 -3.143 -1.414 1.00 0.00 C ATOM 34 CZ TYR A 3 17.686 -4.154 -1.553 1.00 0.00 C ATOM 35 OH TYR A 3 18.952 -3.866 -2.004 1.00 0.00 O ATOM 0 H TYR A 3 13.381 -4.291 -2.518 1.00 0.00 H new ATOM 0 HA TYR A 3 13.255 -6.827 -1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 3 13.238 -4.124 0.114 1.00 0.00 H new ATOM 0 HB3 TYR A 3 13.814 -5.647 0.762 1.00 0.00 H new ATOM 0 HD1 TYR A 3 15.814 -6.762 -0.556 1.00 0.00 H new ATOM 0 HD2 TYR A 3 14.772 -2.641 -0.853 1.00 0.00 H new ATOM 0 HE1 TYR A 3 18.075 -6.246 -1.361 1.00 0.00 H new ATOM 0 HE2 TYR A 3 17.031 -2.125 -1.657 1.00 0.00 H new ATOM 0 HH TYR A 3 19.027 -2.904 -2.175 1.00 0.00 H new ATOM 45 N CYS A 4 10.715 -4.767 -0.885 1.00 0.00 N ATOM 46 CA CYS A 4 9.322 -4.632 -0.512 1.00 0.00 C ATOM 47 C CYS A 4 8.661 -3.632 -1.451 1.00 0.00 C ATOM 48 O CYS A 4 9.353 -2.827 -2.073 1.00 0.00 O ATOM 49 CB CYS A 4 9.198 -4.196 0.954 1.00 0.00 C ATOM 50 SG CYS A 4 10.617 -3.234 1.572 1.00 0.00 S ATOM 0 H CYS A 4 11.095 -3.943 -1.352 1.00 0.00 H new ATOM 0 HA CYS A 4 8.816 -5.593 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.292 -3.600 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.077 -5.083 1.576 1.00 0.00 H new ATOM 55 N ILE A 5 7.339 -3.698 -1.558 1.00 0.00 N ATOM 56 CA ILE A 5 6.587 -2.934 -2.558 1.00 0.00 C ATOM 57 C ILE A 5 6.920 -1.444 -2.508 1.00 0.00 C ATOM 58 O ILE A 5 6.956 -0.830 -1.436 1.00 0.00 O ATOM 59 CB ILE A 5 5.061 -3.140 -2.386 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.691 -4.612 -2.611 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.286 -2.253 -3.352 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.240 -4.929 -2.320 1.00 0.00 C ATOM 0 H ILE A 5 6.755 -4.280 -0.957 1.00 0.00 H new ATOM 0 HA ILE A 5 6.887 -3.314 -3.535 1.00 0.00 H new ATOM 0 HB ILE A 5 4.793 -2.861 -1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.911 -4.878 -3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.323 -5.236 -1.980 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.217 -2.413 -3.215 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.524 -1.207 -3.157 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.562 -2.503 -4.376 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.055 -5.988 -2.502 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.018 -4.696 -1.279 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.600 -4.332 -2.970 1.00 0.00 H new ATOM 74 N GLU A 6 7.186 -0.887 -3.689 1.00 0.00 N ATOM 75 CA GLU A 6 7.528 0.518 -3.835 1.00 0.00 C ATOM 76 C GLU A 6 6.398 1.414 -3.358 1.00 0.00 C ATOM 77 O GLU A 6 5.230 1.024 -3.325 1.00 0.00 O ATOM 78 CB GLU A 6 7.852 0.854 -5.293 1.00 0.00 C ATOM 79 CG GLU A 6 9.163 0.288 -5.805 1.00 0.00 C ATOM 80 CD GLU A 6 9.160 -1.219 -5.928 1.00 0.00 C ATOM 81 OE1 GLU A 6 8.184 -1.773 -6.473 1.00 0.00 O ATOM 82 OE2 GLU A 6 10.146 -1.854 -5.497 1.00 0.00 O ATOM 0 H GLU A 6 7.169 -1.402 -4.569 1.00 0.00 H new ATOM 0 HA GLU A 6 8.408 0.698 -3.218 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.043 0.485 -5.924 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.873 1.938 -5.404 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.382 0.724 -6.780 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.967 0.589 -5.133 1.00 0.00 H new ATOM 89 N LEU A 7 6.766 2.628 -3.013 1.00 0.00 N ATOM 90 CA LEU A 7 5.840 3.579 -2.449 1.00 0.00 C ATOM 91 C LEU A 7 5.007 4.216 -3.554 1.00 0.00 C ATOM 92 O LEU A 7 5.544 4.738 -4.530 1.00 0.00 O ATOM 93 CB LEU A 7 6.632 4.628 -1.664 1.00 0.00 C ATOM 94 CG LEU A 7 5.882 5.338 -0.538 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.925 6.377 -1.090 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.130 4.330 0.309 1.00 0.00 C ATOM 0 H LEU A 7 7.717 2.982 -3.117 1.00 0.00 H new ATOM 0 HA LEU A 7 5.150 3.079 -1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.511 4.145 -1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.990 5.382 -2.365 1.00 0.00 H new ATOM 0 HG LEU A 7 6.614 5.850 0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.405 6.866 -0.267 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.483 7.120 -1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.198 5.892 -1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.600 4.849 1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.413 3.794 -0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.835 3.621 0.743 1.00 0.00 H new ATOM 108 N GLY A 8 3.694 4.153 -3.391 1.00 0.00 N ATOM 109 CA GLY A 8 2.791 4.663 -4.402 1.00 0.00 C ATOM 110 C GLY A 8 2.177 3.553 -5.223 1.00 0.00 C ATOM 111 O GLY A 8 1.271 3.785 -6.023 1.00 0.00 O ATOM 0 H GLY A 8 3.235 3.755 -2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.000 5.241 -3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.330 5.345 -5.060 1.00 0.00 H new ATOM 115 N GLU A 9 2.667 2.340 -5.014 1.00 0.00 N ATOM 116 CA GLU A 9 2.199 1.182 -5.752 1.00 0.00 C ATOM 117 C GLU A 9 0.980 0.561 -5.088 1.00 0.00 C ATOM 118 O GLU A 9 0.570 0.968 -4.002 1.00 0.00 O ATOM 119 CB GLU A 9 3.312 0.142 -5.844 1.00 0.00 C ATOM 120 CG GLU A 9 4.519 0.616 -6.624 1.00 0.00 C ATOM 121 CD GLU A 9 4.168 1.055 -8.028 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.856 0.182 -8.865 1.00 0.00 O ATOM 123 OE2 GLU A 9 4.184 2.275 -8.298 1.00 0.00 O ATOM 0 H GLU A 9 3.396 2.134 -4.331 1.00 0.00 H new ATOM 0 HA GLU A 9 1.916 1.511 -6.752 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.625 -0.133 -4.837 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.918 -0.760 -6.313 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.987 1.446 -6.094 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.255 -0.187 -6.671 1.00 0.00 H new ATOM 130 N ARG A 10 0.411 -0.425 -5.757 1.00 0.00 N ATOM 131 CA ARG A 10 -0.713 -1.178 -5.228 1.00 0.00 C ATOM 132 C ARG A 10 -0.222 -2.320 -4.350 1.00 0.00 C ATOM 133 O ARG A 10 0.810 -2.930 -4.632 1.00 0.00 O ATOM 134 CB ARG A 10 -1.558 -1.722 -6.379 1.00 0.00 C ATOM 135 CG ARG A 10 -2.582 -0.735 -6.912 1.00 0.00 C ATOM 136 CD ARG A 10 -3.912 -0.883 -6.188 1.00 0.00 C ATOM 137 NE ARG A 10 -4.529 -2.176 -6.477 1.00 0.00 N ATOM 138 CZ ARG A 10 -4.783 -3.118 -5.568 1.00 0.00 C ATOM 139 NH1 ARG A 10 -4.504 -2.914 -4.286 1.00 0.00 N ATOM 140 NH2 ARG A 10 -5.319 -4.270 -5.946 1.00 0.00 N ATOM 0 H ARG A 10 0.715 -0.727 -6.683 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.326 -0.514 -4.618 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.897 -2.019 -7.193 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.075 -2.621 -6.044 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.209 0.282 -6.791 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.726 -0.896 -7.980 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.758 -0.783 -5.114 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.585 -0.080 -6.490 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.784 -2.372 -7.445 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.091 -2.030 -3.988 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.702 -3.641 -3.599 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.536 -4.433 -6.929 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.515 -4.993 -5.254 1.00 0.00 H new ATOM 154 N CYS A 11 -0.953 -2.598 -3.281 1.00 0.00 N ATOM 155 CA CYS A 11 -0.582 -3.661 -2.362 1.00 0.00 C ATOM 156 C CYS A 11 -1.790 -4.528 -2.025 1.00 0.00 C ATOM 157 O CYS A 11 -2.933 -4.071 -2.112 1.00 0.00 O ATOM 158 CB CYS A 11 0.016 -3.062 -1.082 1.00 0.00 C ATOM 159 SG CYS A 11 -1.104 -1.946 -0.176 1.00 0.00 S ATOM 0 H CYS A 11 -1.807 -2.101 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 11 0.167 -4.290 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.313 -3.875 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.923 -2.515 -1.341 1.00 0.00 H new ATOM 164 N PRO A 12 -1.558 -5.807 -1.684 1.00 0.00 N ATOM 165 CA PRO A 12 -2.615 -6.703 -1.213 1.00 0.00 C ATOM 166 C PRO A 12 -2.963 -6.430 0.244 1.00 0.00 C ATOM 167 O PRO A 12 -2.127 -5.929 0.996 1.00 0.00 O ATOM 168 CB PRO A 12 -1.982 -8.088 -1.359 1.00 0.00 C ATOM 169 CG PRO A 12 -0.523 -7.855 -1.170 1.00 0.00 C ATOM 170 CD PRO A 12 -0.246 -6.487 -1.740 1.00 0.00 C ATOM 0 HA PRO A 12 -3.546 -6.586 -1.767 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.372 -8.783 -0.615 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.191 -8.519 -2.338 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.254 -7.900 -0.115 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.064 -8.618 -1.682 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.505 -5.955 -1.156 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.129 -6.548 -2.762 1.00 0.00 H new ATOM 178 N ASN A 13 -4.197 -6.759 0.630 1.00 0.00 N ATOM 179 CA ASN A 13 -4.661 -6.553 2.001 1.00 0.00 C ATOM 180 C ASN A 13 -3.657 -7.141 2.989 1.00 0.00 C ATOM 181 O ASN A 13 -3.424 -8.353 2.996 1.00 0.00 O ATOM 182 CB ASN A 13 -6.035 -7.208 2.195 1.00 0.00 C ATOM 183 CG ASN A 13 -6.727 -6.794 3.489 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.084 -6.453 4.483 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.051 -6.839 3.489 1.00 0.00 N ATOM 0 H ASN A 13 -4.894 -7.170 0.009 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.751 -5.482 2.185 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.675 -6.950 1.351 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.917 -8.292 2.186 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.570 -6.587 4.330 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.552 -7.126 2.648 1.00 0.00 H new ATOM 192 N PRO A 14 -3.059 -6.290 3.842 1.00 0.00 N ATOM 193 CA PRO A 14 -1.965 -6.683 4.741 1.00 0.00 C ATOM 194 C PRO A 14 -2.339 -7.816 5.697 1.00 0.00 C ATOM 195 O PRO A 14 -1.468 -8.425 6.321 1.00 0.00 O ATOM 196 CB PRO A 14 -1.656 -5.401 5.525 1.00 0.00 C ATOM 197 CG PRO A 14 -2.861 -4.543 5.357 1.00 0.00 C ATOM 198 CD PRO A 14 -3.401 -4.865 3.996 1.00 0.00 C ATOM 0 HA PRO A 14 -1.118 -7.072 4.177 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.470 -5.618 6.577 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.764 -4.908 5.138 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.600 -4.750 6.131 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.604 -3.487 5.436 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.476 -4.698 3.937 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.940 -4.252 3.222 1.00 0.00 H new ATOM 206 N ARG A 15 -3.633 -8.103 5.801 1.00 0.00 N ATOM 207 CA ARG A 15 -4.114 -9.180 6.657 1.00 0.00 C ATOM 208 C ARG A 15 -3.658 -10.544 6.130 1.00 0.00 C ATOM 209 O ARG A 15 -3.603 -11.517 6.880 1.00 0.00 O ATOM 210 CB ARG A 15 -5.650 -9.123 6.771 1.00 0.00 C ATOM 211 CG ARG A 15 -6.402 -9.517 5.496 1.00 0.00 C ATOM 212 CD ARG A 15 -6.703 -11.015 5.423 1.00 0.00 C ATOM 213 NE ARG A 15 -7.007 -11.446 4.059 1.00 0.00 N ATOM 214 CZ ARG A 15 -7.488 -12.647 3.747 1.00 0.00 C ATOM 215 NH1 ARG A 15 -7.815 -13.506 4.701 1.00 0.00 N ATOM 216 NH2 ARG A 15 -7.641 -12.989 2.477 1.00 0.00 N ATOM 0 H ARG A 15 -4.368 -7.603 5.301 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.686 -9.047 7.651 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.965 -9.781 7.580 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.943 -8.111 7.051 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.338 -8.960 5.445 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.811 -9.227 4.627 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.847 -11.576 5.798 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.546 -11.248 6.073 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.840 -10.785 3.300 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.699 -13.248 5.681 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.183 -14.425 4.455 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.390 -12.332 1.738 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.010 -13.909 2.238 1.00 0.00 H new ATOM 230 N GLU A 16 -3.335 -10.609 4.839 1.00 0.00 N ATOM 231 CA GLU A 16 -2.938 -11.871 4.218 1.00 0.00 C ATOM 232 C GLU A 16 -1.509 -11.805 3.680 1.00 0.00 C ATOM 233 O GLU A 16 -1.123 -12.591 2.808 1.00 0.00 O ATOM 234 CB GLU A 16 -3.918 -12.258 3.101 1.00 0.00 C ATOM 235 CG GLU A 16 -3.989 -11.269 1.953 1.00 0.00 C ATOM 236 CD GLU A 16 -5.000 -11.678 0.904 1.00 0.00 C ATOM 237 OE1 GLU A 16 -4.635 -12.438 -0.018 1.00 0.00 O ATOM 238 OE2 GLU A 16 -6.168 -11.246 0.999 1.00 0.00 O ATOM 0 H GLU A 16 -3.340 -9.808 4.207 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.968 -12.642 4.988 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.632 -13.233 2.706 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.914 -12.368 3.531 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.249 -10.284 2.341 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.006 -11.180 1.491 1.00 0.00 H new ATOM 245 N GLY A 17 -0.728 -10.874 4.204 1.00 0.00 N ATOM 246 CA GLY A 17 0.650 -10.746 3.780 1.00 0.00 C ATOM 247 C GLY A 17 1.019 -9.321 3.429 1.00 0.00 C ATOM 248 O GLY A 17 0.738 -8.856 2.323 1.00 0.00 O ATOM 0 H GLY A 17 -1.023 -10.205 4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.306 -11.102 4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.821 -11.386 2.914 1.00 0.00 H new ATOM 252 N ASP A 18 1.642 -8.619 4.366 1.00 0.00 N ATOM 253 CA ASP A 18 2.085 -7.252 4.119 1.00 0.00 C ATOM 254 C ASP A 18 3.520 -7.238 3.613 1.00 0.00 C ATOM 255 O ASP A 18 4.460 -7.489 4.367 1.00 0.00 O ATOM 256 CB ASP A 18 1.975 -6.397 5.385 1.00 0.00 C ATOM 257 CG ASP A 18 2.569 -5.014 5.201 1.00 0.00 C ATOM 258 OD1 ASP A 18 1.953 -4.175 4.519 1.00 0.00 O ATOM 259 OD2 ASP A 18 3.658 -4.752 5.753 1.00 0.00 O ATOM 0 H ASP A 18 1.852 -8.971 5.300 1.00 0.00 H new ATOM 0 HA ASP A 18 1.433 -6.827 3.356 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.926 -6.305 5.668 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.483 -6.902 6.206 1.00 0.00 H new ATOM 264 N TRP A 19 3.682 -6.959 2.330 1.00 0.00 N ATOM 265 CA TRP A 19 5.004 -6.877 1.720 1.00 0.00 C ATOM 266 C TRP A 19 5.269 -5.440 1.292 1.00 0.00 C ATOM 267 O TRP A 19 6.020 -5.171 0.360 1.00 0.00 O ATOM 268 CB TRP A 19 5.072 -7.813 0.512 1.00 0.00 C ATOM 269 CG TRP A 19 4.511 -9.175 0.794 1.00 0.00 C ATOM 270 CD1 TRP A 19 3.410 -9.740 0.223 1.00 0.00 C ATOM 271 CD2 TRP A 19 5.006 -10.129 1.742 1.00 0.00 C ATOM 272 NE1 TRP A 19 3.200 -10.993 0.740 1.00 0.00 N ATOM 273 CE2 TRP A 19 4.164 -11.255 1.677 1.00 0.00 C ATOM 274 CE3 TRP A 19 6.080 -10.141 2.633 1.00 0.00 C ATOM 275 CZ2 TRP A 19 4.365 -12.381 2.470 1.00 0.00 C ATOM 276 CZ3 TRP A 19 6.280 -11.261 3.421 1.00 0.00 C ATOM 277 CH2 TRP A 19 5.426 -12.367 3.334 1.00 0.00 C ATOM 0 H TRP A 19 2.911 -6.784 1.685 1.00 0.00 H new ATOM 0 HA TRP A 19 5.763 -7.181 2.440 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.526 -7.366 -0.318 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.110 -7.912 0.194 1.00 0.00 H new ATOM 0 HD1 TRP A 19 2.792 -9.269 -0.528 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.448 -11.627 0.470 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.743 -9.292 2.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 3.707 -13.235 2.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.108 -11.282 4.114 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.608 -13.227 3.962 1.00 0.00 H new ATOM 288 N CYS A 20 4.641 -4.529 2.008 1.00 0.00 N ATOM 289 CA CYS A 20 4.597 -3.117 1.653 1.00 0.00 C ATOM 290 C CYS A 20 5.801 -2.332 2.144 1.00 0.00 C ATOM 291 O CYS A 20 6.017 -1.216 1.679 1.00 0.00 O ATOM 292 CB CYS A 20 3.331 -2.459 2.183 1.00 0.00 C ATOM 293 SG CYS A 20 2.386 -1.572 0.909 1.00 0.00 S ATOM 0 H CYS A 20 4.137 -4.748 2.868 1.00 0.00 H new ATOM 0 HA CYS A 20 4.608 -3.093 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.694 -3.222 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.599 -1.762 2.977 1.00 0.00 H new ATOM 298 N CYS A 21 6.666 -2.976 2.921 1.00 0.00 N ATOM 299 CA CYS A 21 7.360 -2.431 4.130 1.00 0.00 C ATOM 300 C CYS A 21 7.330 -0.894 4.351 1.00 0.00 C ATOM 301 O CYS A 21 8.240 -0.330 4.956 1.00 0.00 O ATOM 302 CB CYS A 21 8.835 -2.837 4.048 1.00 0.00 C ATOM 303 SG CYS A 21 9.790 -1.866 2.821 1.00 0.00 S ATOM 0 H CYS A 21 6.930 -3.943 2.733 1.00 0.00 H new ATOM 0 HA CYS A 21 6.802 -2.851 4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.292 -2.718 5.030 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.899 -3.895 3.793 1.00 0.00 H new ATOM 308 N HIS A 22 6.281 -0.241 3.889 1.00 0.00 N ATOM 309 CA HIS A 22 5.947 1.110 4.302 1.00 0.00 C ATOM 310 C HIS A 22 4.668 1.037 5.127 1.00 0.00 C ATOM 311 O HIS A 22 4.716 0.815 6.336 1.00 0.00 O ATOM 312 CB HIS A 22 5.742 2.033 3.097 1.00 0.00 C ATOM 313 CG HIS A 22 6.935 2.170 2.205 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.146 1.371 1.098 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.956 3.055 2.223 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.240 1.765 0.478 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.752 2.784 1.140 1.00 0.00 N ATOM 0 H HIS A 22 5.630 -0.636 3.210 1.00 0.00 H new ATOM 0 HA HIS A 22 6.768 1.525 4.887 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.906 1.658 2.507 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.460 3.022 3.458 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.549 0.597 0.806 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.116 3.832 2.955 1.00 0.00 H new ATOM 0 HE1 HIS A 22 8.648 1.327 -0.421 1.00 0.00 H new ATOM 326 N LYS A 23 3.523 1.209 4.469 1.00 0.00 N ATOM 327 CA LYS A 23 2.244 0.861 5.057 1.00 0.00 C ATOM 328 C LYS A 23 1.227 0.573 3.961 1.00 0.00 C ATOM 329 O LYS A 23 0.922 1.442 3.145 1.00 0.00 O ATOM 330 CB LYS A 23 1.733 1.978 5.968 1.00 0.00 C ATOM 331 CG LYS A 23 0.573 1.551 6.857 1.00 0.00 C ATOM 332 CD LYS A 23 0.235 2.617 7.890 1.00 0.00 C ATOM 333 CE LYS A 23 -0.664 2.073 8.996 1.00 0.00 C ATOM 334 NZ LYS A 23 -1.937 1.515 8.469 1.00 0.00 N ATOM 0 H LYS A 23 3.462 1.589 3.525 1.00 0.00 H new ATOM 0 HA LYS A 23 2.382 -0.034 5.664 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.552 2.328 6.596 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.419 2.822 5.354 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.303 1.350 6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.826 0.620 7.364 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.156 3.003 8.328 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.260 3.455 7.399 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.130 1.297 9.545 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.886 2.870 9.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.569 1.283 9.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.396 2.217 7.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.738 0.653 7.922 1.00 0.00 H new ATOM 348 N CYS A 24 0.717 -0.646 3.933 1.00 0.00 N ATOM 349 CA CYS A 24 -0.342 -0.999 3.006 1.00 0.00 C ATOM 350 C CYS A 24 -1.654 -0.546 3.602 1.00 0.00 C ATOM 351 O CYS A 24 -2.185 -1.170 4.524 1.00 0.00 O ATOM 352 CB CYS A 24 -0.370 -2.502 2.732 1.00 0.00 C ATOM 353 SG CYS A 24 -1.607 -2.998 1.487 1.00 0.00 S ATOM 0 H CYS A 24 1.019 -1.407 4.541 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.166 -0.506 2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.617 -2.820 2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.575 -3.028 3.664 1.00 0.00 H new ATOM 358 N VAL A 25 -2.156 0.559 3.101 1.00 0.00 N ATOM 359 CA VAL A 25 -3.268 1.225 3.723 1.00 0.00 C ATOM 360 C VAL A 25 -4.436 1.343 2.746 1.00 0.00 C ATOM 361 O VAL A 25 -4.241 1.626 1.560 1.00 0.00 O ATOM 362 CB VAL A 25 -2.811 2.608 4.246 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.567 3.582 3.112 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.781 3.175 5.257 1.00 0.00 C ATOM 0 H VAL A 25 -1.806 1.015 2.258 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.619 0.638 4.572 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.861 2.455 4.758 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.248 4.541 3.519 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.790 3.189 2.456 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.487 3.717 2.544 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.424 4.146 5.599 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.761 3.291 4.795 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.859 2.497 6.107 1.00 0.00 H new ATOM 374 N PRO A 26 -5.661 1.061 3.217 1.00 0.00 N ATOM 375 CA PRO A 26 -6.859 1.142 2.385 1.00 0.00 C ATOM 376 C PRO A 26 -7.136 2.560 1.911 1.00 0.00 C ATOM 377 O PRO A 26 -7.341 3.476 2.711 1.00 0.00 O ATOM 378 CB PRO A 26 -7.983 0.651 3.302 1.00 0.00 C ATOM 379 CG PRO A 26 -7.459 0.805 4.685 1.00 0.00 C ATOM 380 CD PRO A 26 -5.971 0.626 4.590 1.00 0.00 C ATOM 0 HA PRO A 26 -6.757 0.551 1.475 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.891 1.236 3.158 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.237 -0.388 3.091 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.708 1.786 5.089 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.899 0.064 5.353 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.446 1.229 5.331 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.680 -0.411 4.758 1.00 0.00 H new ATOM 388 N GLU A 27 -7.144 2.725 0.605 1.00 0.00 N ATOM 389 CA GLU A 27 -7.416 4.004 -0.022 1.00 0.00 C ATOM 390 C GLU A 27 -8.728 3.905 -0.784 1.00 0.00 C ATOM 391 O GLU A 27 -8.738 3.779 -2.009 1.00 0.00 O ATOM 392 CB GLU A 27 -6.284 4.372 -0.987 1.00 0.00 C ATOM 393 CG GLU A 27 -4.945 4.625 -0.321 1.00 0.00 C ATOM 394 CD GLU A 27 -4.816 6.023 0.242 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.582 6.385 1.159 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.949 6.778 -0.244 1.00 0.00 O ATOM 0 H GLU A 27 -6.961 1.971 -0.057 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.485 4.778 0.743 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.168 3.568 -1.714 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.573 5.264 -1.543 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.803 3.902 0.482 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.148 4.457 -1.046 1.00 0.00 H new ATOM 403 N GLY A 28 -9.833 3.951 -0.060 1.00 0.00 N ATOM 404 CA GLY A 28 -11.123 3.750 -0.683 1.00 0.00 C ATOM 405 C GLY A 28 -11.471 2.280 -0.806 1.00 0.00 C ATOM 406 O GLY A 28 -11.696 1.605 0.201 1.00 0.00 O ATOM 0 H GLY A 28 -9.861 4.123 0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.891 4.257 -0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.123 4.207 -1.673 1.00 0.00 H new ATOM 410 N LYS A 29 -11.505 1.772 -2.031 1.00 0.00 N ATOM 411 CA LYS A 29 -11.914 0.389 -2.264 1.00 0.00 C ATOM 412 C LYS A 29 -10.717 -0.525 -2.511 1.00 0.00 C ATOM 413 O LYS A 29 -10.862 -1.746 -2.569 1.00 0.00 O ATOM 414 CB LYS A 29 -12.892 0.312 -3.442 1.00 0.00 C ATOM 415 CG LYS A 29 -12.375 0.954 -4.717 1.00 0.00 C ATOM 416 CD LYS A 29 -13.395 0.884 -5.839 1.00 0.00 C ATOM 417 CE LYS A 29 -14.635 1.715 -5.531 1.00 0.00 C ATOM 418 NZ LYS A 29 -15.604 1.709 -6.659 1.00 0.00 N ATOM 0 H LYS A 29 -11.257 2.290 -2.874 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.414 0.040 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.122 -0.734 -3.642 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.827 0.795 -3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.121 1.996 -4.522 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.457 0.455 -5.029 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.941 1.238 -6.765 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.685 -0.154 -6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.119 1.326 -4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.339 2.741 -5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.432 2.286 -6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.151 2.104 -7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.907 0.733 -6.851 1.00 0.00 H new ATOM 432 N ARG A 30 -9.539 0.059 -2.650 1.00 0.00 N ATOM 433 CA ARG A 30 -8.335 -0.711 -2.911 1.00 0.00 C ATOM 434 C ARG A 30 -7.249 -0.346 -1.911 1.00 0.00 C ATOM 435 O ARG A 30 -7.396 0.597 -1.138 1.00 0.00 O ATOM 436 CB ARG A 30 -7.845 -0.445 -4.332 1.00 0.00 C ATOM 437 CG ARG A 30 -8.870 -0.790 -5.394 1.00 0.00 C ATOM 438 CD ARG A 30 -8.486 -0.241 -6.765 1.00 0.00 C ATOM 439 NE ARG A 30 -9.547 -0.458 -7.747 1.00 0.00 N ATOM 440 CZ ARG A 30 -9.455 -0.125 -9.033 1.00 0.00 C ATOM 441 NH1 ARG A 30 -8.327 0.381 -9.515 1.00 0.00 N ATOM 442 NH2 ARG A 30 -10.493 -0.306 -9.840 1.00 0.00 N ATOM 0 H ARG A 30 -9.391 1.066 -2.586 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.567 -1.771 -2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.576 0.607 -4.425 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.938 -1.023 -4.510 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.977 -1.873 -5.455 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.841 -0.390 -5.103 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.276 0.826 -6.685 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.569 -0.722 -7.107 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.413 -0.892 -7.427 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.525 0.517 -8.900 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.262 0.634 -10.501 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.360 -0.700 -9.475 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.424 -0.051 -10.825 1.00 0.00 H new ATOM 456 N PHE A 31 -6.163 -1.100 -1.935 1.00 0.00 N ATOM 457 CA PHE A 31 -5.046 -0.863 -1.030 1.00 0.00 C ATOM 458 C PHE A 31 -3.847 -0.330 -1.797 1.00 0.00 C ATOM 459 O PHE A 31 -3.555 -0.780 -2.910 1.00 0.00 O ATOM 460 CB PHE A 31 -4.655 -2.147 -0.295 1.00 0.00 C ATOM 461 CG PHE A 31 -5.729 -2.685 0.607 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.721 -3.514 0.109 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.743 -2.363 1.956 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.708 -4.010 0.938 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.728 -2.857 2.789 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.711 -3.681 2.279 1.00 0.00 C ATOM 0 H PHE A 31 -6.029 -1.885 -2.573 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.362 -0.122 -0.296 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.396 -2.910 -1.030 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.759 -1.957 0.296 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.723 -3.775 -0.939 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.976 -1.719 2.360 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.477 -4.655 0.538 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.729 -2.599 3.838 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.482 -4.068 2.929 1.00 0.00 H new ATOM 476 N TYR A 32 -3.158 0.625 -1.203 1.00 0.00 N ATOM 477 CA TYR A 32 -1.992 1.229 -1.820 1.00 0.00 C ATOM 478 C TYR A 32 -0.876 1.340 -0.804 1.00 0.00 C ATOM 479 O TYR A 32 -1.124 1.457 0.399 1.00 0.00 O ATOM 480 CB TYR A 32 -2.310 2.618 -2.374 1.00 0.00 C ATOM 481 CG TYR A 32 -3.161 2.620 -3.623 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.534 2.454 -3.549 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.590 2.812 -4.874 1.00 0.00 C ATOM 484 CE1 TYR A 32 -5.319 2.477 -4.680 1.00 0.00 C ATOM 485 CE2 TYR A 32 -3.368 2.834 -6.015 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.733 2.666 -5.911 1.00 0.00 C ATOM 487 OH TYR A 32 -5.517 2.689 -7.042 1.00 0.00 O ATOM 0 H TYR A 32 -3.389 1.003 -0.284 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.683 0.591 -2.648 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.820 3.194 -1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.373 3.132 -2.588 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.998 2.304 -2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.522 2.946 -4.956 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.388 2.347 -4.602 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.911 2.982 -6.982 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.951 2.833 -7.829 1.00 0.00 H new ATOM 497 N CYS A 33 0.346 1.309 -1.289 1.00 0.00 N ATOM 498 CA CYS A 33 1.498 1.387 -0.423 1.00 0.00 C ATOM 499 C CYS A 33 1.823 2.842 -0.162 1.00 0.00 C ATOM 500 O CYS A 33 2.362 3.535 -1.025 1.00 0.00 O ATOM 501 CB CYS A 33 2.694 0.679 -1.053 1.00 0.00 C ATOM 502 SG CYS A 33 3.705 -0.227 0.150 1.00 0.00 S ATOM 0 H CYS A 33 0.566 1.230 -2.282 1.00 0.00 H new ATOM 0 HA CYS A 33 1.273 0.889 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.337 -0.015 -1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.318 1.415 -1.560 1.00 0.00 H new ATOM 507 N ARG A 34 1.475 3.305 1.022 1.00 0.00 N ATOM 508 CA ARG A 34 1.641 4.703 1.371 1.00 0.00 C ATOM 509 C ARG A 34 2.652 4.845 2.491 1.00 0.00 C ATOM 510 O ARG A 34 2.925 3.893 3.224 1.00 0.00 O ATOM 511 CB ARG A 34 0.308 5.311 1.809 1.00 0.00 C ATOM 512 CG ARG A 34 -0.778 5.287 0.746 1.00 0.00 C ATOM 513 CD ARG A 34 -0.404 6.109 -0.478 1.00 0.00 C ATOM 514 NE ARG A 34 -1.517 6.202 -1.428 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.367 6.331 -2.744 1.00 0.00 C ATOM 516 NH1 ARG A 34 -0.154 6.442 -3.273 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.431 6.365 -3.536 1.00 0.00 N ATOM 0 H ARG A 34 1.073 2.730 1.763 1.00 0.00 H new ATOM 0 HA ARG A 34 1.999 5.234 0.489 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.050 4.774 2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.477 6.344 2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.967 4.256 0.445 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.706 5.671 1.169 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.106 7.110 -0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.458 5.658 -0.970 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.466 6.166 -1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.669 6.429 -2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.045 6.541 -4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.367 6.292 -3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.313 6.464 -4.544 1.00 0.00 H new ATOM 531 N ASP A 35 3.213 6.031 2.609 1.00 0.00 N ATOM 532 CA ASP A 35 4.168 6.321 3.658 1.00 0.00 C ATOM 533 C ASP A 35 3.482 7.074 4.782 1.00 0.00 C ATOM 534 O ASP A 35 3.376 8.302 4.753 1.00 0.00 O ATOM 535 CB ASP A 35 5.339 7.138 3.119 1.00 0.00 C ATOM 536 CG ASP A 35 6.360 7.447 4.194 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.174 6.558 4.513 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.358 8.579 4.720 1.00 0.00 O ATOM 0 H ASP A 35 3.022 6.815 1.986 1.00 0.00 H new ATOM 0 HA ASP A 35 4.559 5.378 4.040 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.820 6.590 2.309 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.966 8.070 2.695 1.00 0.00 H new ATOM 543 N GLN A 36 2.984 6.327 5.747 1.00 0.00 N ATOM 544 CA GLN A 36 2.317 6.911 6.891 1.00 0.00 C ATOM 545 C GLN A 36 3.176 6.721 8.134 1.00 0.00 C ATOM 546 O GLN A 36 4.034 7.587 8.405 1.00 0.00 O ATOM 547 CB GLN A 36 0.935 6.274 7.089 1.00 0.00 C ATOM 548 CG GLN A 36 0.022 6.396 5.872 1.00 0.00 C ATOM 549 CD GLN A 36 -0.301 7.835 5.514 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.362 8.711 6.377 1.00 0.00 O ATOM 551 NE2 GLN A 36 -0.518 8.089 4.232 1.00 0.00 N ATOM 552 OXT GLN A 36 3.014 5.691 8.818 1.00 0.00 O ATOM 0 H GLN A 36 3.030 5.308 5.760 1.00 0.00 H new ATOM 0 HA GLN A 36 2.176 7.978 6.716 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.063 5.219 7.332 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.449 6.742 7.945 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.497 5.913 5.018 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.906 5.859 6.066 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.458 7.337 3.546 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.745 9.037 3.931 1.00 0.00 H new TER 561 GLN A 36