USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 281 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 12 SER OG : rot 180:sc= -0.104 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 117:sc= -0.62 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.162 K(o=-0.16,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.194 11.855 5.519 1.00 0.00 N ATOM 2 CA GLU A 1 2.377 10.972 5.286 1.00 0.00 C ATOM 3 C GLU A 1 1.964 9.740 4.470 1.00 0.00 C ATOM 4 O GLU A 1 0.798 9.541 4.179 1.00 0.00 O ATOM 5 CB GLU A 1 2.848 10.559 6.685 1.00 0.00 C ATOM 6 CG GLU A 1 4.352 10.817 6.817 1.00 0.00 C ATOM 7 CD GLU A 1 5.059 9.530 7.246 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.371 8.732 6.377 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.277 9.363 8.435 1.00 0.00 O ATOM 0 H1 GLU A 1 1.485 12.686 6.072 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.807 12.166 4.605 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.465 11.328 6.042 1.00 0.00 H new ATOM 0 HA GLU A 1 3.164 11.475 4.725 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.304 11.122 7.444 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.633 9.504 6.855 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.756 11.166 5.867 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.533 11.604 7.549 1.00 0.00 H new ATOM 18 N CYS A 2 2.910 8.910 4.101 1.00 0.00 N ATOM 19 CA CYS A 2 2.565 7.690 3.305 1.00 0.00 C ATOM 20 C CYS A 2 1.882 6.646 4.202 1.00 0.00 C ATOM 21 O CYS A 2 1.868 6.768 5.413 1.00 0.00 O ATOM 22 CB CYS A 2 3.898 7.158 2.762 1.00 0.00 C ATOM 23 SG CYS A 2 4.921 6.536 4.122 1.00 0.00 S ATOM 0 H CYS A 2 3.901 9.024 4.315 1.00 0.00 H new ATOM 0 HA CYS A 2 1.870 7.914 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.714 6.361 2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.426 7.951 2.233 1.00 0.00 H new ATOM 28 N LEU A 3 1.309 5.628 3.610 1.00 0.00 N ATOM 29 CA LEU A 3 0.617 4.575 4.413 1.00 0.00 C ATOM 30 C LEU A 3 1.542 3.371 4.608 1.00 0.00 C ATOM 31 O LEU A 3 1.998 2.765 3.654 1.00 0.00 O ATOM 32 CB LEU A 3 -0.618 4.184 3.591 1.00 0.00 C ATOM 33 CG LEU A 3 -1.546 5.395 3.428 1.00 0.00 C ATOM 34 CD1 LEU A 3 -2.584 5.104 2.341 1.00 0.00 C ATOM 35 CD2 LEU A 3 -2.265 5.675 4.751 1.00 0.00 C ATOM 0 H LEU A 3 1.291 5.481 2.601 1.00 0.00 H new ATOM 0 HA LEU A 3 0.341 4.929 5.407 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.312 3.816 2.612 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.151 3.371 4.084 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.953 6.265 3.144 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.242 5.965 2.227 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.077 4.907 1.397 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.173 4.232 2.625 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.923 6.536 4.632 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.855 4.804 5.036 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.529 5.885 5.527 1.00 0.00 H new ATOM 47 N GLU A 4 1.827 3.028 5.840 1.00 0.00 N ATOM 48 CA GLU A 4 2.732 1.868 6.119 1.00 0.00 C ATOM 49 C GLU A 4 2.067 0.543 5.716 1.00 0.00 C ATOM 50 O GLU A 4 1.015 0.522 5.106 1.00 0.00 O ATOM 51 CB GLU A 4 2.977 1.908 7.631 1.00 0.00 C ATOM 52 CG GLU A 4 4.482 1.854 7.909 1.00 0.00 C ATOM 53 CD GLU A 4 4.749 0.948 9.113 1.00 0.00 C ATOM 54 OE1 GLU A 4 4.836 -0.254 8.918 1.00 0.00 O ATOM 55 OE2 GLU A 4 4.860 1.470 10.210 1.00 0.00 O ATOM 0 H GLU A 4 1.470 3.503 6.669 1.00 0.00 H new ATOM 0 HA GLU A 4 3.659 1.933 5.550 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.551 2.817 8.055 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.478 1.068 8.113 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.011 1.477 7.033 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.862 2.857 8.104 1.00 0.00 H new ATOM 62 N ILE A 5 2.687 -0.562 6.050 1.00 0.00 N ATOM 63 CA ILE A 5 2.113 -1.898 5.688 1.00 0.00 C ATOM 64 C ILE A 5 0.769 -2.135 6.399 1.00 0.00 C ATOM 65 O ILE A 5 0.514 -1.599 7.462 1.00 0.00 O ATOM 66 CB ILE A 5 3.162 -2.922 6.151 1.00 0.00 C ATOM 67 CG1 ILE A 5 2.797 -4.311 5.617 1.00 0.00 C ATOM 68 CG2 ILE A 5 3.213 -2.965 7.682 1.00 0.00 C ATOM 69 CD1 ILE A 5 3.228 -4.425 4.155 1.00 0.00 C ATOM 0 H ILE A 5 3.570 -0.598 6.560 1.00 0.00 H new ATOM 0 HA ILE A 5 1.909 -1.974 4.620 1.00 0.00 H new ATOM 0 HB ILE A 5 4.138 -2.627 5.767 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.287 -5.081 6.213 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.723 -4.475 5.704 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.959 -3.693 8.001 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.480 -1.980 8.065 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.236 -3.252 8.071 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.968 -5.413 3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.718 -3.664 3.565 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.306 -4.280 4.081 1.00 0.00 H new ATOM 81 N PHE A 6 -0.083 -2.942 5.806 1.00 0.00 N ATOM 82 CA PHE A 6 -1.421 -3.250 6.412 1.00 0.00 C ATOM 83 C PHE A 6 -2.215 -1.964 6.693 1.00 0.00 C ATOM 84 O PHE A 6 -2.914 -1.861 7.685 1.00 0.00 O ATOM 85 CB PHE A 6 -1.115 -4.004 7.715 1.00 0.00 C ATOM 86 CG PHE A 6 -0.738 -5.433 7.397 1.00 0.00 C ATOM 87 CD1 PHE A 6 -1.698 -6.313 6.882 1.00 0.00 C ATOM 88 CD2 PHE A 6 0.572 -5.878 7.616 1.00 0.00 C ATOM 89 CE1 PHE A 6 -1.348 -7.635 6.585 1.00 0.00 C ATOM 90 CE2 PHE A 6 0.921 -7.200 7.319 1.00 0.00 C ATOM 91 CZ PHE A 6 -0.039 -8.079 6.803 1.00 0.00 C ATOM 0 H PHE A 6 0.095 -3.406 4.915 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.039 -3.843 5.737 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.301 -3.513 8.249 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.985 -3.984 8.371 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.709 -5.971 6.714 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.313 -5.201 8.014 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.089 -8.313 6.187 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.931 -7.543 7.488 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.231 -9.099 6.573 1.00 0.00 H new ATOM 101 N LYS A 7 -2.118 -0.987 5.823 1.00 0.00 N ATOM 102 CA LYS A 7 -2.872 0.288 6.035 1.00 0.00 C ATOM 103 C LYS A 7 -4.016 0.404 5.024 1.00 0.00 C ATOM 104 O LYS A 7 -3.804 0.343 3.828 1.00 0.00 O ATOM 105 CB LYS A 7 -1.851 1.405 5.812 1.00 0.00 C ATOM 106 CG LYS A 7 -1.012 1.592 7.077 1.00 0.00 C ATOM 107 CD LYS A 7 -1.899 2.119 8.205 1.00 0.00 C ATOM 108 CE LYS A 7 -1.045 2.916 9.192 1.00 0.00 C ATOM 109 NZ LYS A 7 -1.239 4.345 8.813 1.00 0.00 N ATOM 0 H LYS A 7 -1.550 -1.018 4.976 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.317 0.336 7.029 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.206 1.159 4.969 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.362 2.334 5.562 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.559 0.645 7.369 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.197 2.289 6.885 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.688 2.751 7.797 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.387 1.289 8.717 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.359 2.735 10.220 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.005 2.630 9.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.682 4.951 9.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.924 4.490 7.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.246 4.592 8.894 1.00 0.00 H new ATOM 123 N ALA A 8 -5.226 0.577 5.500 1.00 0.00 N ATOM 124 CA ALA A 8 -6.394 0.704 4.571 1.00 0.00 C ATOM 125 C ALA A 8 -6.186 1.890 3.620 1.00 0.00 C ATOM 126 O ALA A 8 -6.085 3.026 4.046 1.00 0.00 O ATOM 127 CB ALA A 8 -7.606 0.948 5.475 1.00 0.00 C ATOM 0 H ALA A 8 -5.455 0.636 6.492 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.524 -0.184 3.952 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.502 1.051 4.863 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.727 0.106 6.156 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.453 1.861 6.051 1.00 0.00 H new ATOM 133 N CYS A 9 -6.116 1.632 2.337 1.00 0.00 N ATOM 134 CA CYS A 9 -5.909 2.744 1.357 1.00 0.00 C ATOM 135 C CYS A 9 -6.809 2.552 0.130 1.00 0.00 C ATOM 136 O CYS A 9 -7.274 1.461 -0.147 1.00 0.00 O ATOM 137 CB CYS A 9 -4.427 2.669 0.969 1.00 0.00 C ATOM 138 SG CYS A 9 -4.118 1.190 -0.021 1.00 0.00 S ATOM 0 H CYS A 9 -6.193 0.701 1.926 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.165 3.716 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.145 3.559 0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.809 2.651 1.866 1.00 0.00 H new ATOM 143 N ASN A 10 -7.059 3.607 -0.605 1.00 0.00 N ATOM 144 CA ASN A 10 -7.932 3.494 -1.814 1.00 0.00 C ATOM 145 C ASN A 10 -7.116 3.022 -3.024 1.00 0.00 C ATOM 146 O ASN A 10 -5.935 3.302 -3.121 1.00 0.00 O ATOM 147 CB ASN A 10 -8.471 4.906 -2.056 1.00 0.00 C ATOM 148 CG ASN A 10 -9.692 5.151 -1.166 1.00 0.00 C ATOM 149 OD1 ASN A 10 -10.701 4.487 -1.303 1.00 0.00 O ATOM 150 ND2 ASN A 10 -9.643 6.084 -0.254 1.00 0.00 N ATOM 0 H ASN A 10 -6.696 4.542 -0.420 1.00 0.00 H new ATOM 0 HA ASN A 10 -8.733 2.770 -1.669 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.698 5.643 -1.840 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.743 5.027 -3.105 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.451 6.256 0.344 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.796 6.641 -0.139 1.00 0.00 H new ATOM 157 N PRO A 11 -7.781 2.324 -3.917 1.00 0.00 N ATOM 158 CA PRO A 11 -7.111 1.816 -5.143 1.00 0.00 C ATOM 159 C PRO A 11 -6.793 2.973 -6.102 1.00 0.00 C ATOM 160 O PRO A 11 -5.750 2.997 -6.730 1.00 0.00 O ATOM 161 CB PRO A 11 -8.141 0.866 -5.748 1.00 0.00 C ATOM 162 CG PRO A 11 -9.460 1.339 -5.227 1.00 0.00 C ATOM 163 CD PRO A 11 -9.202 1.946 -3.872 1.00 0.00 C ATOM 0 HA PRO A 11 -6.159 1.326 -4.940 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.113 0.896 -6.837 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.947 -0.165 -5.453 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.901 2.073 -5.901 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -10.165 0.511 -5.152 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.840 2.812 -3.694 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.401 1.234 -3.071 1.00 0.00 H new ATOM 171 N SER A 12 -7.680 3.935 -6.210 1.00 0.00 N ATOM 172 CA SER A 12 -7.428 5.095 -7.120 1.00 0.00 C ATOM 173 C SER A 12 -6.370 6.021 -6.507 1.00 0.00 C ATOM 174 O SER A 12 -5.446 6.444 -7.174 1.00 0.00 O ATOM 175 CB SER A 12 -8.775 5.816 -7.245 1.00 0.00 C ATOM 176 OG SER A 12 -9.244 6.186 -5.952 1.00 0.00 O ATOM 0 H SER A 12 -8.567 3.965 -5.707 1.00 0.00 H new ATOM 0 HA SER A 12 -7.052 4.781 -8.094 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.667 6.702 -7.871 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.502 5.167 -7.734 1.00 0.00 H new ATOM 0 HG SER A 12 -10.104 6.648 -6.036 1.00 0.00 H new ATOM 182 N ASN A 13 -6.498 6.329 -5.240 1.00 0.00 N ATOM 183 CA ASN A 13 -5.499 7.218 -4.577 1.00 0.00 C ATOM 184 C ASN A 13 -4.592 6.387 -3.663 1.00 0.00 C ATOM 185 O ASN A 13 -4.769 6.348 -2.458 1.00 0.00 O ATOM 186 CB ASN A 13 -6.331 8.219 -3.768 1.00 0.00 C ATOM 187 CG ASN A 13 -5.833 9.639 -4.045 1.00 0.00 C ATOM 188 OD1 ASN A 13 -4.812 10.050 -3.529 1.00 0.00 O ATOM 189 ND2 ASN A 13 -6.517 10.414 -4.843 1.00 0.00 N ATOM 0 H ASN A 13 -7.253 6.002 -4.637 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.849 7.726 -5.290 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.384 8.133 -4.036 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.253 7.996 -2.704 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.194 11.363 -5.033 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.374 10.070 -5.277 1.00 0.00 H new ATOM 196 N ASP A 14 -3.623 5.715 -4.233 1.00 0.00 N ATOM 197 CA ASP A 14 -2.704 4.878 -3.405 1.00 0.00 C ATOM 198 C ASP A 14 -1.610 5.750 -2.770 1.00 0.00 C ATOM 199 O ASP A 14 -0.736 6.266 -3.443 1.00 0.00 O ATOM 200 CB ASP A 14 -2.107 3.829 -4.364 1.00 0.00 C ATOM 201 CG ASP A 14 -1.325 4.502 -5.502 1.00 0.00 C ATOM 202 OD1 ASP A 14 -1.958 5.042 -6.396 1.00 0.00 O ATOM 203 OD2 ASP A 14 -0.106 4.453 -5.465 1.00 0.00 O ATOM 0 H ASP A 14 -3.429 5.710 -5.234 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.227 4.394 -2.580 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.447 3.160 -3.811 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.906 3.216 -4.781 1.00 0.00 H new ATOM 208 N GLN A 15 -1.660 5.915 -1.472 1.00 0.00 N ATOM 209 CA GLN A 15 -0.632 6.745 -0.770 1.00 0.00 C ATOM 210 C GLN A 15 0.307 5.832 0.027 1.00 0.00 C ATOM 211 O GLN A 15 0.595 6.082 1.179 1.00 0.00 O ATOM 212 CB GLN A 15 -1.432 7.652 0.174 1.00 0.00 C ATOM 213 CG GLN A 15 -1.929 8.884 -0.587 1.00 0.00 C ATOM 214 CD GLN A 15 -2.675 9.813 0.375 1.00 0.00 C ATOM 215 OE1 GLN A 15 -2.180 10.865 0.727 1.00 0.00 O ATOM 216 NE2 GLN A 15 -3.852 9.465 0.822 1.00 0.00 N ATOM 0 H GLN A 15 -2.372 5.509 -0.865 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.016 7.323 -1.459 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.278 7.104 0.589 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.808 7.959 1.013 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.087 9.410 -1.038 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.588 8.581 -1.401 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.269 8.582 0.527 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.354 10.076 1.466 1.00 0.00 H new ATOM 225 N CYS A 16 0.775 4.769 -0.578 1.00 0.00 N ATOM 226 CA CYS A 16 1.683 3.823 0.143 1.00 0.00 C ATOM 227 C CYS A 16 3.095 4.406 0.282 1.00 0.00 C ATOM 228 O CYS A 16 3.504 5.262 -0.480 1.00 0.00 O ATOM 229 CB CYS A 16 1.710 2.562 -0.725 1.00 0.00 C ATOM 230 SG CYS A 16 1.589 1.101 0.333 1.00 0.00 S ATOM 0 H CYS A 16 0.567 4.514 -1.544 1.00 0.00 H new ATOM 0 HA CYS A 16 1.333 3.624 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.884 2.579 -1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.631 2.528 -1.307 1.00 0.00 H new ATOM 235 N CYS A 17 3.840 3.937 1.256 1.00 0.00 N ATOM 236 CA CYS A 17 5.233 4.447 1.459 1.00 0.00 C ATOM 237 C CYS A 17 6.156 3.929 0.348 1.00 0.00 C ATOM 238 O CYS A 17 6.514 2.766 0.317 1.00 0.00 O ATOM 239 CB CYS A 17 5.675 3.900 2.821 1.00 0.00 C ATOM 240 SG CYS A 17 4.592 4.543 4.124 1.00 0.00 S ATOM 0 H CYS A 17 3.542 3.222 1.920 1.00 0.00 H new ATOM 0 HA CYS A 17 5.276 5.536 1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.642 2.811 2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.708 4.186 3.020 1.00 0.00 H new ATOM 245 N LYS A 18 6.544 4.791 -0.560 1.00 0.00 N ATOM 246 CA LYS A 18 7.450 4.364 -1.674 1.00 0.00 C ATOM 247 C LYS A 18 8.861 4.066 -1.142 1.00 0.00 C ATOM 248 O LYS A 18 9.626 3.358 -1.769 1.00 0.00 O ATOM 249 CB LYS A 18 7.483 5.550 -2.643 1.00 0.00 C ATOM 250 CG LYS A 18 6.368 5.392 -3.681 1.00 0.00 C ATOM 251 CD LYS A 18 6.958 4.887 -5.001 1.00 0.00 C ATOM 252 CE LYS A 18 6.499 3.444 -5.249 1.00 0.00 C ATOM 253 NZ LYS A 18 6.337 3.318 -6.730 1.00 0.00 N ATOM 0 H LYS A 18 6.272 5.774 -0.578 1.00 0.00 H new ATOM 0 HA LYS A 18 7.097 3.452 -2.156 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.355 6.484 -2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.452 5.601 -3.139 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.616 4.692 -3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.866 6.347 -3.838 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.638 5.528 -5.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.046 4.933 -4.966 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.232 2.730 -4.874 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.561 3.238 -4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.025 2.354 -6.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.627 4.002 -7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.247 3.510 -7.196 1.00 0.00 H new ATOM 267 N SER A 19 9.208 4.599 0.009 1.00 0.00 N ATOM 268 CA SER A 19 10.567 4.345 0.585 1.00 0.00 C ATOM 269 C SER A 19 10.744 2.856 0.914 1.00 0.00 C ATOM 270 O SER A 19 11.815 2.303 0.750 1.00 0.00 O ATOM 271 CB SER A 19 10.625 5.186 1.861 1.00 0.00 C ATOM 272 OG SER A 19 11.975 5.287 2.297 1.00 0.00 O ATOM 0 H SER A 19 8.607 5.199 0.573 1.00 0.00 H new ATOM 0 HA SER A 19 11.361 4.609 -0.114 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.216 6.179 1.675 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.013 4.730 2.639 1.00 0.00 H new ATOM 0 HG SER A 19 12.015 5.827 3.114 1.00 0.00 H new ATOM 278 N SER A 20 9.702 2.203 1.370 1.00 0.00 N ATOM 279 CA SER A 20 9.812 0.750 1.702 1.00 0.00 C ATOM 280 C SER A 20 9.220 -0.110 0.575 1.00 0.00 C ATOM 281 O SER A 20 8.833 -1.244 0.794 1.00 0.00 O ATOM 282 CB SER A 20 9.010 0.575 2.991 1.00 0.00 C ATOM 283 OG SER A 20 9.700 -0.318 3.854 1.00 0.00 O ATOM 0 H SER A 20 8.782 2.614 1.526 1.00 0.00 H new ATOM 0 HA SER A 20 10.849 0.436 1.820 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.872 1.539 3.481 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.017 0.187 2.765 1.00 0.00 H new ATOM 0 HG SER A 20 9.190 -0.432 4.683 1.00 0.00 H new ATOM 289 N LYS A 21 9.153 0.418 -0.630 1.00 0.00 N ATOM 290 CA LYS A 21 8.594 -0.360 -1.783 1.00 0.00 C ATOM 291 C LYS A 21 7.195 -0.911 -1.451 1.00 0.00 C ATOM 292 O LYS A 21 6.863 -2.031 -1.796 1.00 0.00 O ATOM 293 CB LYS A 21 9.594 -1.504 -2.015 1.00 0.00 C ATOM 294 CG LYS A 21 10.302 -1.306 -3.359 1.00 0.00 C ATOM 295 CD LYS A 21 11.729 -0.804 -3.119 1.00 0.00 C ATOM 296 CE LYS A 21 12.332 -0.311 -4.440 1.00 0.00 C ATOM 297 NZ LYS A 21 12.585 1.145 -4.238 1.00 0.00 N ATOM 0 H LYS A 21 9.464 1.361 -0.862 1.00 0.00 H new ATOM 0 HA LYS A 21 8.472 0.261 -2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.326 -1.529 -1.208 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.074 -2.462 -2.004 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.324 -2.245 -3.912 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.752 -0.590 -3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.722 0.004 -2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.342 -1.605 -2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.255 -0.842 -4.673 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.648 -0.480 -5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.998 1.549 -5.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.688 1.627 -4.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 13.245 1.276 -3.445 1.00 0.00 H new ATOM 311 N LEU A 22 6.371 -0.131 -0.790 1.00 0.00 N ATOM 312 CA LEU A 22 4.995 -0.611 -0.444 1.00 0.00 C ATOM 313 C LEU A 22 3.997 -0.144 -1.510 1.00 0.00 C ATOM 314 O LEU A 22 4.121 0.939 -2.052 1.00 0.00 O ATOM 315 CB LEU A 22 4.669 0.017 0.915 1.00 0.00 C ATOM 316 CG LEU A 22 5.557 -0.601 2.002 1.00 0.00 C ATOM 317 CD1 LEU A 22 5.471 0.246 3.274 1.00 0.00 C ATOM 318 CD2 LEU A 22 5.083 -2.026 2.309 1.00 0.00 C ATOM 0 H LEU A 22 6.592 0.814 -0.476 1.00 0.00 H new ATOM 0 HA LEU A 22 4.937 -1.699 -0.403 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.826 1.095 0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.618 -0.143 1.157 1.00 0.00 H new ATOM 0 HG LEU A 22 6.588 -0.630 1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.102 -0.193 4.047 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.811 1.259 3.060 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.439 0.276 3.622 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.716 -2.462 3.082 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.051 -1.999 2.659 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.144 -2.632 1.405 1.00 0.00 H new ATOM 330 N VAL A 23 3.013 -0.955 -1.817 1.00 0.00 N ATOM 331 CA VAL A 23 2.005 -0.565 -2.855 1.00 0.00 C ATOM 332 C VAL A 23 0.609 -1.061 -2.459 1.00 0.00 C ATOM 333 O VAL A 23 0.443 -2.180 -2.010 1.00 0.00 O ATOM 334 CB VAL A 23 2.467 -1.241 -4.158 1.00 0.00 C ATOM 335 CG1 VAL A 23 3.773 -0.603 -4.639 1.00 0.00 C ATOM 336 CG2 VAL A 23 2.694 -2.741 -3.924 1.00 0.00 C ATOM 0 H VAL A 23 2.864 -1.871 -1.394 1.00 0.00 H new ATOM 0 HA VAL A 23 1.939 0.517 -2.965 1.00 0.00 H new ATOM 0 HB VAL A 23 1.693 -1.107 -4.914 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.095 -1.085 -5.562 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.613 0.460 -4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.542 -0.728 -3.876 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.021 -3.209 -4.853 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.459 -2.878 -3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.764 -3.202 -3.593 1.00 0.00 H new ATOM 346 N CYS A 24 -0.396 -0.233 -2.625 1.00 0.00 N ATOM 347 CA CYS A 24 -1.788 -0.648 -2.265 1.00 0.00 C ATOM 348 C CYS A 24 -2.227 -1.846 -3.112 1.00 0.00 C ATOM 349 O CYS A 24 -2.355 -1.748 -4.319 1.00 0.00 O ATOM 350 CB CYS A 24 -2.661 0.567 -2.583 1.00 0.00 C ATOM 351 SG CYS A 24 -2.582 1.736 -1.210 1.00 0.00 S ATOM 0 H CYS A 24 -0.311 0.714 -2.995 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.864 -0.950 -1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.319 1.044 -3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.692 0.255 -2.750 1.00 0.00 H new ATOM 356 N SER A 25 -2.469 -2.971 -2.488 1.00 0.00 N ATOM 357 CA SER A 25 -2.913 -4.171 -3.260 1.00 0.00 C ATOM 358 C SER A 25 -4.442 -4.268 -3.224 1.00 0.00 C ATOM 359 O SER A 25 -5.050 -4.230 -2.170 1.00 0.00 O ATOM 360 CB SER A 25 -2.272 -5.372 -2.560 1.00 0.00 C ATOM 361 OG SER A 25 -1.242 -5.901 -3.385 1.00 0.00 O ATOM 0 H SER A 25 -2.379 -3.110 -1.482 1.00 0.00 H new ATOM 0 HA SER A 25 -2.617 -4.124 -4.308 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.863 -5.070 -1.596 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.024 -6.136 -2.362 1.00 0.00 H new ATOM 0 HG SER A 25 -0.828 -6.669 -2.939 1.00 0.00 H new ATOM 367 N ARG A 26 -5.065 -4.382 -4.372 1.00 0.00 N ATOM 368 CA ARG A 26 -6.560 -4.471 -4.418 1.00 0.00 C ATOM 369 C ARG A 26 -7.050 -5.752 -3.727 1.00 0.00 C ATOM 370 O ARG A 26 -8.083 -5.758 -3.084 1.00 0.00 O ATOM 371 CB ARG A 26 -6.912 -4.497 -5.909 1.00 0.00 C ATOM 372 CG ARG A 26 -8.415 -4.266 -6.086 1.00 0.00 C ATOM 373 CD ARG A 26 -8.774 -4.336 -7.573 1.00 0.00 C ATOM 374 NE ARG A 26 -10.044 -3.565 -7.703 1.00 0.00 N ATOM 375 CZ ARG A 26 -11.021 -4.028 -8.436 1.00 0.00 C ATOM 376 NH1 ARG A 26 -10.912 -4.039 -9.740 1.00 0.00 N ATOM 377 NH2 ARG A 26 -12.108 -4.481 -7.866 1.00 0.00 N ATOM 0 H ARG A 26 -4.603 -4.417 -5.281 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.033 -3.637 -3.899 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.351 -3.727 -6.439 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.627 -5.455 -6.344 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.976 -5.017 -5.530 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.694 -3.294 -5.680 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.986 -3.904 -8.190 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.904 -5.368 -7.899 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.150 -2.674 -7.218 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.064 -3.686 -10.184 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.675 -4.401 -10.313 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.192 -4.473 -6.850 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.871 -4.843 -8.438 1.00 0.00 H new ATOM 391 N LYS A 27 -6.317 -6.832 -3.855 1.00 0.00 N ATOM 392 CA LYS A 27 -6.738 -8.113 -3.206 1.00 0.00 C ATOM 393 C LYS A 27 -6.599 -8.021 -1.678 1.00 0.00 C ATOM 394 O LYS A 27 -7.369 -8.613 -0.944 1.00 0.00 O ATOM 395 CB LYS A 27 -5.788 -9.176 -3.766 1.00 0.00 C ATOM 396 CG LYS A 27 -6.598 -10.357 -4.305 1.00 0.00 C ATOM 397 CD LYS A 27 -5.648 -11.392 -4.913 1.00 0.00 C ATOM 398 CE LYS A 27 -5.611 -12.643 -4.027 1.00 0.00 C ATOM 399 NZ LYS A 27 -4.164 -12.904 -3.777 1.00 0.00 N ATOM 0 H LYS A 27 -5.445 -6.881 -4.381 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.783 -8.347 -3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.176 -8.749 -4.561 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.106 -9.516 -2.986 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.180 -10.809 -3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.307 -10.012 -5.058 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.977 -11.656 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.647 -10.971 -5.006 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.149 -12.480 -3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.084 -13.491 -4.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.062 -13.747 -3.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.678 -13.063 -4.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.741 -12.084 -3.297 1.00 0.00 H new ATOM 413 N THR A 28 -5.625 -7.286 -1.193 1.00 0.00 N ATOM 414 CA THR A 28 -5.438 -7.159 0.289 1.00 0.00 C ATOM 415 C THR A 28 -6.263 -5.989 0.850 1.00 0.00 C ATOM 416 O THR A 28 -6.506 -5.918 2.039 1.00 0.00 O ATOM 417 CB THR A 28 -3.940 -6.902 0.497 1.00 0.00 C ATOM 418 OG1 THR A 28 -3.590 -5.636 -0.048 1.00 0.00 O ATOM 419 CG2 THR A 28 -3.120 -8.001 -0.185 1.00 0.00 C ATOM 0 H THR A 28 -4.952 -6.769 -1.759 1.00 0.00 H new ATOM 0 HA THR A 28 -5.773 -8.057 0.808 1.00 0.00 H new ATOM 0 HB THR A 28 -3.724 -6.908 1.565 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.275 -5.047 0.669 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.058 -7.810 -0.032 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.380 -8.969 0.244 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.337 -8.007 -1.253 1.00 0.00 H new ATOM 427 N ARG A 29 -6.685 -5.072 0.004 1.00 0.00 N ATOM 428 CA ARG A 29 -7.492 -3.890 0.465 1.00 0.00 C ATOM 429 C ARG A 29 -6.651 -2.928 1.325 1.00 0.00 C ATOM 430 O ARG A 29 -7.182 -2.019 1.938 1.00 0.00 O ATOM 431 CB ARG A 29 -8.665 -4.466 1.275 1.00 0.00 C ATOM 432 CG ARG A 29 -9.988 -4.085 0.603 1.00 0.00 C ATOM 433 CD ARG A 29 -10.462 -2.725 1.129 1.00 0.00 C ATOM 434 NE ARG A 29 -11.672 -3.020 1.953 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.522 -2.066 2.233 1.00 0.00 C ATOM 436 NH1 ARG A 29 -12.217 -1.163 3.128 1.00 0.00 N ATOM 437 NH2 ARG A 29 -13.677 -2.018 1.621 1.00 0.00 N ATOM 0 H ARG A 29 -6.502 -5.093 -0.999 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.841 -3.304 -0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.577 -5.551 1.340 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.639 -4.082 2.295 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.859 -4.042 -0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.742 -4.846 0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.688 -2.243 1.726 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.700 -2.048 0.309 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.836 -3.966 2.298 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.317 -1.203 3.607 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.879 -0.418 3.347 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.915 -2.725 0.925 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.340 -1.274 1.840 1.00 0.00 H new ATOM 451 N TRP A 30 -5.348 -3.098 1.363 1.00 0.00 N ATOM 452 CA TRP A 30 -4.494 -2.169 2.168 1.00 0.00 C ATOM 453 C TRP A 30 -3.093 -2.058 1.547 1.00 0.00 C ATOM 454 O TRP A 30 -2.836 -2.572 0.473 1.00 0.00 O ATOM 455 CB TRP A 30 -4.433 -2.763 3.590 1.00 0.00 C ATOM 456 CG TRP A 30 -3.906 -4.168 3.571 1.00 0.00 C ATOM 457 CD1 TRP A 30 -2.735 -4.561 3.016 1.00 0.00 C ATOM 458 CD2 TRP A 30 -4.509 -5.366 4.137 1.00 0.00 C ATOM 459 NE1 TRP A 30 -2.588 -5.922 3.198 1.00 0.00 N ATOM 460 CE2 TRP A 30 -3.656 -6.464 3.882 1.00 0.00 C ATOM 461 CE3 TRP A 30 -5.706 -5.605 4.835 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -3.977 -7.753 4.306 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -6.033 -6.902 5.263 1.00 0.00 C ATOM 464 CH2 TRP A 30 -5.170 -7.974 4.998 1.00 0.00 C ATOM 0 H TRP A 30 -4.843 -3.837 0.873 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.906 -1.160 2.190 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.796 -2.142 4.219 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.428 -2.751 4.034 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.031 -3.915 2.513 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -1.787 -6.461 2.867 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -6.378 -4.786 5.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.307 -8.575 4.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -6.954 -7.074 5.799 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -5.427 -8.970 5.328 1.00 0.00 H new ATOM 475 N CYS A 31 -2.191 -1.389 2.218 1.00 0.00 N ATOM 476 CA CYS A 31 -0.805 -1.235 1.680 1.00 0.00 C ATOM 477 C CYS A 31 0.007 -2.512 1.924 1.00 0.00 C ATOM 478 O CYS A 31 -0.012 -3.071 3.005 1.00 0.00 O ATOM 479 CB CYS A 31 -0.205 -0.061 2.457 1.00 0.00 C ATOM 480 SG CYS A 31 -0.112 1.387 1.379 1.00 0.00 S ATOM 0 H CYS A 31 -2.355 -0.941 3.119 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.799 -1.058 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.817 0.161 3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.789 -0.321 2.821 1.00 0.00 H new ATOM 485 N LYS A 32 0.720 -2.976 0.928 1.00 0.00 N ATOM 486 CA LYS A 32 1.533 -4.219 1.101 1.00 0.00 C ATOM 487 C LYS A 32 2.874 -4.086 0.373 1.00 0.00 C ATOM 488 O LYS A 32 2.982 -3.403 -0.627 1.00 0.00 O ATOM 489 CB LYS A 32 0.693 -5.337 0.479 1.00 0.00 C ATOM 490 CG LYS A 32 0.988 -6.659 1.193 1.00 0.00 C ATOM 491 CD LYS A 32 0.276 -7.803 0.468 1.00 0.00 C ATOM 492 CE LYS A 32 1.222 -9.003 0.349 1.00 0.00 C ATOM 493 NZ LYS A 32 0.462 -10.025 -0.427 1.00 0.00 N ATOM 0 H LYS A 32 0.774 -2.548 0.004 1.00 0.00 H new ATOM 0 HA LYS A 32 1.761 -4.416 2.149 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.367 -5.097 0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.919 -5.427 -0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.063 -6.841 1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.653 -6.607 2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.624 -8.089 1.013 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.042 -7.478 -0.523 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.145 -8.728 -0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.502 -9.383 1.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.048 -10.876 -0.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.408 -10.274 0.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.215 -9.639 -1.361 1.00 0.00 H new ATOM 507 N TYR A 33 3.894 -4.739 0.870 1.00 0.00 N ATOM 508 CA TYR A 33 5.241 -4.662 0.213 1.00 0.00 C ATOM 509 C TYR A 33 5.185 -5.233 -1.210 1.00 0.00 C ATOM 510 O TYR A 33 4.287 -5.980 -1.557 1.00 0.00 O ATOM 511 CB TYR A 33 6.189 -5.498 1.093 1.00 0.00 C ATOM 512 CG TYR A 33 5.648 -6.904 1.274 1.00 0.00 C ATOM 513 CD1 TYR A 33 5.761 -7.841 0.239 1.00 0.00 C ATOM 514 CD2 TYR A 33 5.034 -7.266 2.480 1.00 0.00 C ATOM 515 CE1 TYR A 33 5.260 -9.137 0.410 1.00 0.00 C ATOM 516 CE2 TYR A 33 4.533 -8.562 2.650 1.00 0.00 C ATOM 517 CZ TYR A 33 4.646 -9.498 1.615 1.00 0.00 C ATOM 518 OH TYR A 33 4.153 -10.776 1.783 1.00 0.00 O ATOM 0 H TYR A 33 3.855 -5.324 1.704 1.00 0.00 H new ATOM 0 HA TYR A 33 5.581 -3.630 0.126 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.177 -5.539 0.635 1.00 0.00 H new ATOM 0 HB3 TYR A 33 6.308 -5.020 2.065 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.235 -7.564 -0.691 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.947 -6.545 3.279 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.347 -9.859 -0.389 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.059 -8.840 3.580 1.00 0.00 H new ATOM 0 HH TYR A 33 3.760 -10.860 2.677 1.00 0.00 H new ATOM 528 N GLN A 34 6.145 -4.890 -2.032 1.00 0.00 N ATOM 529 CA GLN A 34 6.163 -5.413 -3.432 1.00 0.00 C ATOM 530 C GLN A 34 6.893 -6.760 -3.480 1.00 0.00 C ATOM 531 O GLN A 34 7.897 -6.956 -2.819 1.00 0.00 O ATOM 532 CB GLN A 34 6.923 -4.361 -4.243 1.00 0.00 C ATOM 533 CG GLN A 34 6.728 -4.627 -5.741 1.00 0.00 C ATOM 534 CD GLN A 34 7.920 -4.072 -6.532 1.00 0.00 C ATOM 535 OE1 GLN A 34 8.911 -3.656 -5.960 1.00 0.00 O ATOM 536 NE2 GLN A 34 7.867 -4.050 -7.836 1.00 0.00 N ATOM 0 H GLN A 34 6.918 -4.269 -1.793 1.00 0.00 H new ATOM 0 HA GLN A 34 5.160 -5.579 -3.824 1.00 0.00 H new ATOM 0 HB2 GLN A 34 6.564 -3.363 -3.991 1.00 0.00 H new ATOM 0 HB3 GLN A 34 7.984 -4.391 -3.993 1.00 0.00 H new ATOM 0 HG2 GLN A 34 6.630 -5.698 -5.919 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.804 -4.161 -6.084 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.038 -4.398 -8.319 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.654 -3.685 -8.372 1.00 0.00 H new ATOM 545 N ILE A 35 6.396 -7.688 -4.260 1.00 0.00 N ATOM 546 CA ILE A 35 7.059 -9.028 -4.358 1.00 0.00 C ATOM 547 C ILE A 35 7.897 -9.113 -5.642 1.00 0.00 C ATOM 548 O ILE A 35 7.446 -8.612 -6.662 1.00 0.00 O ATOM 549 CB ILE A 35 5.914 -10.049 -4.390 1.00 0.00 C ATOM 550 CG1 ILE A 35 5.047 -9.891 -3.135 1.00 0.00 C ATOM 551 CG2 ILE A 35 6.493 -11.470 -4.430 1.00 0.00 C ATOM 552 CD1 ILE A 35 3.752 -10.689 -3.299 1.00 0.00 C ATOM 553 OXT ILE A 35 8.977 -9.679 -5.582 1.00 0.00 O ATOM 0 H ILE A 35 5.560 -7.577 -4.834 1.00 0.00 H new ATOM 0 HA ILE A 35 7.736 -9.211 -3.524 1.00 0.00 H new ATOM 0 HB ILE A 35 5.305 -9.877 -5.278 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.592 -10.240 -2.258 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.818 -8.838 -2.969 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.679 -12.194 -4.453 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.108 -11.587 -5.322 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.104 -11.639 -3.543 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.138 -10.574 -2.405 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.204 -10.319 -4.165 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.990 -11.743 -3.443 1.00 0.00 H new TER 565 ILE A 35