USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=7 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+ -111:sc= 0.0725 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.72 K(o=-1.7,f=-8.3!) USER MOD Single : A 22 HIS : no HE2:sc= -1.8 K(o=-1.8,f=-3.2!) USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= -0.32 (180deg=-0.326) USER MOD Single : A 29 LYS NZ :NH3+ -171:sc= -0.0133 (180deg=-0.115) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -2.45! C(o=-2.5!,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.786 -12.842 -4.817 1.00 0.00 N ATOM 2 CA GLY A 1 7.664 -12.238 -3.789 1.00 0.00 C ATOM 3 C GLY A 1 8.341 -10.985 -4.296 1.00 0.00 C ATOM 4 O GLY A 1 8.504 -10.811 -5.505 1.00 0.00 O ATOM 0 H1 GLY A 1 5.792 -12.737 -4.529 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.936 -12.361 -5.727 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.013 -13.852 -4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.076 -12.000 -2.903 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.420 -12.962 -3.485 1.00 0.00 H new ATOM 10 N THR A 2 8.728 -10.113 -3.377 1.00 0.00 N ATOM 11 CA THR A 2 9.387 -8.867 -3.726 1.00 0.00 C ATOM 12 C THR A 2 9.942 -8.214 -2.462 1.00 0.00 C ATOM 13 O THR A 2 9.407 -8.419 -1.370 1.00 0.00 O ATOM 14 CB THR A 2 8.414 -7.899 -4.445 1.00 0.00 C ATOM 15 OG1 THR A 2 9.116 -6.742 -4.919 1.00 0.00 O ATOM 16 CG2 THR A 2 7.281 -7.464 -3.520 1.00 0.00 C ATOM 0 H THR A 2 8.594 -10.249 -2.375 1.00 0.00 H new ATOM 0 HA THR A 2 10.204 -9.088 -4.413 1.00 0.00 H new ATOM 0 HB THR A 2 7.985 -8.434 -5.292 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.488 -6.141 -5.372 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.616 -6.785 -4.054 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.720 -8.340 -3.194 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.696 -6.955 -2.650 1.00 0.00 H new ATOM 24 N TYR A 3 11.015 -7.443 -2.599 1.00 0.00 N ATOM 25 CA TYR A 3 11.620 -6.790 -1.448 1.00 0.00 C ATOM 26 C TYR A 3 10.923 -5.465 -1.178 1.00 0.00 C ATOM 27 O TYR A 3 11.463 -4.392 -1.455 1.00 0.00 O ATOM 28 CB TYR A 3 13.122 -6.575 -1.651 1.00 0.00 C ATOM 29 CG TYR A 3 13.837 -6.136 -0.388 1.00 0.00 C ATOM 30 CD1 TYR A 3 13.959 -7.001 0.691 1.00 0.00 C ATOM 31 CD2 TYR A 3 14.383 -4.861 -0.269 1.00 0.00 C ATOM 32 CE1 TYR A 3 14.603 -6.616 1.848 1.00 0.00 C ATOM 33 CE2 TYR A 3 15.031 -4.469 0.887 1.00 0.00 C ATOM 34 CZ TYR A 3 15.137 -5.349 1.942 1.00 0.00 C ATOM 35 OH TYR A 3 15.787 -4.967 3.093 1.00 0.00 O ATOM 0 H TYR A 3 11.479 -7.257 -3.488 1.00 0.00 H new ATOM 0 HA TYR A 3 11.496 -7.442 -0.583 1.00 0.00 H new ATOM 0 HB2 TYR A 3 13.570 -7.501 -2.011 1.00 0.00 H new ATOM 0 HB3 TYR A 3 13.274 -5.824 -2.427 1.00 0.00 H new ATOM 0 HD1 TYR A 3 13.541 -7.995 0.623 1.00 0.00 H new ATOM 0 HD2 TYR A 3 14.299 -4.168 -1.093 1.00 0.00 H new ATOM 0 HE1 TYR A 3 14.688 -7.304 2.676 1.00 0.00 H new ATOM 0 HE2 TYR A 3 15.452 -3.478 0.963 1.00 0.00 H new ATOM 0 HH TYR A 3 16.106 -4.045 2.998 1.00 0.00 H new ATOM 45 N CYS A 4 9.710 -5.572 -0.650 1.00 0.00 N ATOM 46 CA CYS A 4 8.871 -4.422 -0.318 1.00 0.00 C ATOM 47 C CYS A 4 8.392 -3.692 -1.578 1.00 0.00 C ATOM 48 O CYS A 4 9.162 -3.408 -2.495 1.00 0.00 O ATOM 49 CB CYS A 4 9.597 -3.463 0.629 1.00 0.00 C ATOM 50 SG CYS A 4 10.319 -4.280 2.093 1.00 0.00 S ATOM 0 H CYS A 4 9.274 -6.469 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 4 7.989 -4.801 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.390 -2.956 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.898 -2.696 0.961 1.00 0.00 H new ATOM 55 N ILE A 5 7.101 -3.401 -1.602 1.00 0.00 N ATOM 56 CA ILE A 5 6.453 -2.773 -2.741 1.00 0.00 C ATOM 57 C ILE A 5 6.857 -1.311 -2.839 1.00 0.00 C ATOM 58 O ILE A 5 6.956 -0.615 -1.825 1.00 0.00 O ATOM 59 CB ILE A 5 4.910 -2.872 -2.622 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.458 -4.335 -2.624 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.228 -2.119 -3.753 1.00 0.00 C ATOM 62 CD1 ILE A 5 2.969 -4.505 -2.399 1.00 0.00 C ATOM 0 H ILE A 5 6.469 -3.596 -0.825 1.00 0.00 H new ATOM 0 HA ILE A 5 6.773 -3.299 -3.640 1.00 0.00 H new ATOM 0 HB ILE A 5 4.621 -2.416 -1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.728 -4.790 -3.577 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.999 -4.876 -1.848 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.147 -2.204 -3.647 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.515 -1.068 -3.715 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.533 -2.544 -4.709 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.718 -5.566 -2.412 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.696 -4.080 -1.433 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.421 -3.992 -3.189 1.00 0.00 H new ATOM 74 N GLU A 6 7.119 -0.871 -4.062 1.00 0.00 N ATOM 75 CA GLU A 6 7.457 0.513 -4.329 1.00 0.00 C ATOM 76 C GLU A 6 6.374 1.432 -3.789 1.00 0.00 C ATOM 77 O GLU A 6 5.179 1.160 -3.922 1.00 0.00 O ATOM 78 CB GLU A 6 7.641 0.752 -5.829 1.00 0.00 C ATOM 79 CG GLU A 6 8.698 -0.121 -6.485 1.00 0.00 C ATOM 80 CD GLU A 6 8.191 -1.500 -6.867 1.00 0.00 C ATOM 81 OE1 GLU A 6 8.166 -2.398 -6.003 1.00 0.00 O ATOM 82 OE2 GLU A 6 7.817 -1.696 -8.043 1.00 0.00 O ATOM 0 H GLU A 6 7.102 -1.464 -4.892 1.00 0.00 H new ATOM 0 HA GLU A 6 8.399 0.734 -3.826 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.688 0.583 -6.330 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.904 1.798 -5.987 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.070 0.381 -7.378 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.543 -0.229 -5.805 1.00 0.00 H new ATOM 89 N LEU A 7 6.806 2.521 -3.190 1.00 0.00 N ATOM 90 CA LEU A 7 5.909 3.429 -2.510 1.00 0.00 C ATOM 91 C LEU A 7 5.041 4.167 -3.523 1.00 0.00 C ATOM 92 O LEU A 7 5.545 4.846 -4.419 1.00 0.00 O ATOM 93 CB LEU A 7 6.731 4.403 -1.661 1.00 0.00 C ATOM 94 CG LEU A 7 6.017 5.044 -0.469 1.00 0.00 C ATOM 95 CD1 LEU A 7 5.049 6.119 -0.925 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.289 3.988 0.344 1.00 0.00 C ATOM 0 H LEU A 7 7.786 2.801 -3.161 1.00 0.00 H new ATOM 0 HA LEU A 7 5.243 2.871 -1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.608 3.874 -1.288 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.092 5.200 -2.311 1.00 0.00 H new ATOM 0 HG LEU A 7 6.772 5.514 0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.556 6.557 -0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.594 6.895 -1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.300 5.679 -1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.787 4.461 1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.551 3.489 -0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.006 3.255 0.713 1.00 0.00 H new ATOM 108 N GLY A 8 3.735 4.021 -3.371 1.00 0.00 N ATOM 109 CA GLY A 8 2.804 4.613 -4.307 1.00 0.00 C ATOM 110 C GLY A 8 2.085 3.568 -5.135 1.00 0.00 C ATOM 111 O GLY A 8 1.059 3.853 -5.753 1.00 0.00 O ATOM 0 H GLY A 8 3.300 3.499 -2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.072 5.209 -3.762 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.340 5.293 -4.969 1.00 0.00 H new ATOM 115 N GLU A 9 2.618 2.355 -5.141 1.00 0.00 N ATOM 116 CA GLU A 9 2.031 1.262 -5.899 1.00 0.00 C ATOM 117 C GLU A 9 0.833 0.677 -5.168 1.00 0.00 C ATOM 118 O GLU A 9 0.591 0.987 -4.001 1.00 0.00 O ATOM 119 CB GLU A 9 3.071 0.167 -6.132 1.00 0.00 C ATOM 120 CG GLU A 9 4.181 0.563 -7.087 1.00 0.00 C ATOM 121 CD GLU A 9 3.698 0.710 -8.514 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.665 -0.301 -9.243 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.335 1.834 -8.918 1.00 0.00 O ATOM 0 H GLU A 9 3.461 2.103 -4.626 1.00 0.00 H new ATOM 0 HA GLU A 9 1.696 1.657 -6.858 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.512 -0.111 -5.175 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.570 -0.719 -6.521 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.620 1.505 -6.757 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.971 -0.187 -7.050 1.00 0.00 H new ATOM 130 N ARG A 10 0.084 -0.163 -5.866 1.00 0.00 N ATOM 131 CA ARG A 10 -1.042 -0.861 -5.268 1.00 0.00 C ATOM 132 C ARG A 10 -0.521 -1.975 -4.374 1.00 0.00 C ATOM 133 O ARG A 10 0.557 -2.519 -4.613 1.00 0.00 O ATOM 134 CB ARG A 10 -1.975 -1.443 -6.339 1.00 0.00 C ATOM 135 CG ARG A 10 -2.788 -0.419 -7.126 1.00 0.00 C ATOM 136 CD ARG A 10 -1.911 0.465 -8.001 1.00 0.00 C ATOM 137 NE ARG A 10 -1.016 -0.323 -8.845 1.00 0.00 N ATOM 138 CZ ARG A 10 0.207 0.069 -9.191 1.00 0.00 C ATOM 139 NH1 ARG A 10 0.629 1.288 -8.879 1.00 0.00 N ATOM 140 NH2 ARG A 10 0.999 -0.743 -9.875 1.00 0.00 N ATOM 0 H ARG A 10 0.237 -0.378 -6.851 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.618 -0.147 -4.679 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.377 -2.024 -7.041 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.664 -2.137 -5.858 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.515 -0.938 -7.751 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.352 0.205 -6.432 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.542 1.095 -8.629 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.323 1.131 -7.370 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.348 -1.224 -9.188 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.015 1.926 -8.373 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.567 1.587 -9.145 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.672 -1.672 -10.138 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.936 -0.439 -10.139 1.00 0.00 H new ATOM 154 N CYS A 11 -1.285 -2.312 -3.359 1.00 0.00 N ATOM 155 CA CYS A 11 -0.852 -3.278 -2.368 1.00 0.00 C ATOM 156 C CYS A 11 -2.013 -4.188 -1.975 1.00 0.00 C ATOM 157 O CYS A 11 -3.149 -3.736 -1.877 1.00 0.00 O ATOM 158 CB CYS A 11 -0.297 -2.524 -1.150 1.00 0.00 C ATOM 159 SG CYS A 11 0.000 -3.535 0.332 1.00 0.00 S ATOM 0 H CYS A 11 -2.216 -1.929 -3.196 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.066 -3.910 -2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.640 -2.047 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.994 -1.727 -0.890 1.00 0.00 H new ATOM 164 N PRO A 12 -1.751 -5.493 -1.795 1.00 0.00 N ATOM 165 CA PRO A 12 -2.767 -6.445 -1.339 1.00 0.00 C ATOM 166 C PRO A 12 -3.095 -6.225 0.132 1.00 0.00 C ATOM 167 O PRO A 12 -2.302 -5.631 0.858 1.00 0.00 O ATOM 168 CB PRO A 12 -2.094 -7.806 -1.548 1.00 0.00 C ATOM 169 CG PRO A 12 -0.636 -7.522 -1.441 1.00 0.00 C ATOM 170 CD PRO A 12 -0.443 -6.139 -2.006 1.00 0.00 C ATOM 0 HA PRO A 12 -3.712 -6.348 -1.873 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.414 -8.527 -0.796 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.346 -8.228 -2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.304 -7.570 -0.404 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.053 -8.256 -1.997 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.356 -5.604 -1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.177 -6.171 -3.063 1.00 0.00 H new ATOM 178 N ASN A 13 -4.265 -6.693 0.560 1.00 0.00 N ATOM 179 CA ASN A 13 -4.695 -6.527 1.945 1.00 0.00 C ATOM 180 C ASN A 13 -3.617 -7.051 2.892 1.00 0.00 C ATOM 181 O ASN A 13 -3.317 -8.244 2.898 1.00 0.00 O ATOM 182 CB ASN A 13 -6.020 -7.263 2.179 1.00 0.00 C ATOM 183 CG ASN A 13 -6.664 -6.929 3.518 1.00 0.00 C ATOM 184 OD1 ASN A 13 -5.983 -6.643 4.504 1.00 0.00 O ATOM 185 ND2 ASN A 13 -7.990 -6.964 3.562 1.00 0.00 N ATOM 0 H ASN A 13 -4.931 -7.189 -0.032 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.849 -5.467 2.145 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.714 -7.012 1.377 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.846 -8.338 2.125 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.477 -6.750 4.432 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.522 -7.205 2.726 1.00 0.00 H new ATOM 192 N PRO A 14 -3.026 -6.154 3.704 1.00 0.00 N ATOM 193 CA PRO A 14 -1.867 -6.469 4.553 1.00 0.00 C ATOM 194 C PRO A 14 -2.098 -7.650 5.488 1.00 0.00 C ATOM 195 O PRO A 14 -1.147 -8.318 5.898 1.00 0.00 O ATOM 196 CB PRO A 14 -1.642 -5.188 5.368 1.00 0.00 C ATOM 197 CG PRO A 14 -2.886 -4.386 5.200 1.00 0.00 C ATOM 198 CD PRO A 14 -3.434 -4.748 3.854 1.00 0.00 C ATOM 0 HA PRO A 14 -1.014 -6.764 3.942 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.462 -5.418 6.418 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.771 -4.641 5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.605 -4.612 5.987 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.673 -3.319 5.260 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.517 -4.635 3.814 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.019 -4.120 3.066 1.00 0.00 H new ATOM 206 N ARG A 15 -3.356 -7.916 5.818 1.00 0.00 N ATOM 207 CA ARG A 15 -3.686 -9.023 6.702 1.00 0.00 C ATOM 208 C ARG A 15 -3.466 -10.359 5.989 1.00 0.00 C ATOM 209 O ARG A 15 -3.365 -11.406 6.628 1.00 0.00 O ATOM 210 CB ARG A 15 -5.135 -8.916 7.190 1.00 0.00 C ATOM 211 CG ARG A 15 -6.161 -9.348 6.145 1.00 0.00 C ATOM 212 CD ARG A 15 -7.607 -9.219 6.626 1.00 0.00 C ATOM 213 NE ARG A 15 -8.539 -9.784 5.656 1.00 0.00 N ATOM 214 CZ ARG A 15 -9.735 -9.272 5.382 1.00 0.00 C ATOM 215 NH1 ARG A 15 -10.150 -8.171 6.003 1.00 0.00 N ATOM 216 NH2 ARG A 15 -10.521 -9.867 4.495 1.00 0.00 N ATOM 0 H ARG A 15 -4.160 -7.382 5.488 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.027 -8.975 7.569 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.256 -9.530 8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.337 -7.885 7.482 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.029 -8.745 5.246 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.970 -10.384 5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.721 -9.728 7.583 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.845 -8.169 6.793 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.255 -10.626 5.156 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.550 -7.717 6.692 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.068 -7.781 5.790 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.208 -10.716 4.024 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.439 -9.476 4.283 1.00 0.00 H new ATOM 230 N GLU A 16 -3.391 -10.310 4.662 1.00 0.00 N ATOM 231 CA GLU A 16 -3.171 -11.504 3.852 1.00 0.00 C ATOM 232 C GLU A 16 -1.701 -11.621 3.457 1.00 0.00 C ATOM 233 O GLU A 16 -1.300 -12.573 2.781 1.00 0.00 O ATOM 234 CB GLU A 16 -4.039 -11.468 2.587 1.00 0.00 C ATOM 235 CG GLU A 16 -5.528 -11.361 2.862 1.00 0.00 C ATOM 236 CD GLU A 16 -6.058 -12.519 3.681 1.00 0.00 C ATOM 237 OE1 GLU A 16 -6.128 -13.645 3.150 1.00 0.00 O ATOM 238 OE2 GLU A 16 -6.404 -12.316 4.864 1.00 0.00 O ATOM 0 H GLU A 16 -3.480 -9.449 4.122 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.450 -12.371 4.451 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.732 -10.622 1.972 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.852 -12.370 2.004 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.730 -10.428 3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.065 -11.316 1.915 1.00 0.00 H new ATOM 245 N GLY A 17 -0.901 -10.654 3.885 1.00 0.00 N ATOM 246 CA GLY A 17 0.502 -10.636 3.529 1.00 0.00 C ATOM 247 C GLY A 17 0.962 -9.254 3.103 1.00 0.00 C ATOM 248 O GLY A 17 0.822 -8.880 1.941 1.00 0.00 O ATOM 0 H GLY A 17 -1.202 -9.878 4.475 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.096 -10.970 4.380 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.680 -11.343 2.719 1.00 0.00 H new ATOM 252 N ASP A 18 1.498 -8.491 4.046 1.00 0.00 N ATOM 253 CA ASP A 18 1.976 -7.140 3.757 1.00 0.00 C ATOM 254 C ASP A 18 3.369 -7.183 3.144 1.00 0.00 C ATOM 255 O ASP A 18 4.288 -7.774 3.715 1.00 0.00 O ATOM 256 CB ASP A 18 2.010 -6.289 5.033 1.00 0.00 C ATOM 257 CG ASP A 18 2.451 -4.859 4.771 1.00 0.00 C ATOM 258 OD1 ASP A 18 3.656 -4.625 4.539 1.00 0.00 O ATOM 259 OD2 ASP A 18 1.596 -3.956 4.805 1.00 0.00 O ATOM 0 H ASP A 18 1.614 -8.781 5.017 1.00 0.00 H new ATOM 0 HA ASP A 18 1.284 -6.689 3.046 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.019 -6.282 5.487 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.687 -6.748 5.753 1.00 0.00 H new ATOM 264 N TRP A 19 3.519 -6.574 1.974 1.00 0.00 N ATOM 265 CA TRP A 19 4.827 -6.446 1.343 1.00 0.00 C ATOM 266 C TRP A 19 5.183 -4.970 1.177 1.00 0.00 C ATOM 267 O TRP A 19 6.138 -4.628 0.507 1.00 0.00 O ATOM 268 CB TRP A 19 4.829 -7.114 -0.038 1.00 0.00 C ATOM 269 CG TRP A 19 4.076 -8.408 -0.097 1.00 0.00 C ATOM 270 CD1 TRP A 19 2.933 -8.655 -0.804 1.00 0.00 C ATOM 271 CD2 TRP A 19 4.401 -9.628 0.576 1.00 0.00 C ATOM 272 NE1 TRP A 19 2.537 -9.953 -0.620 1.00 0.00 N ATOM 273 CE2 TRP A 19 3.417 -10.572 0.226 1.00 0.00 C ATOM 274 CE3 TRP A 19 5.427 -10.013 1.439 1.00 0.00 C ATOM 275 CZ2 TRP A 19 3.433 -11.877 0.708 1.00 0.00 C ATOM 276 CZ3 TRP A 19 5.439 -11.309 1.920 1.00 0.00 C ATOM 277 CH2 TRP A 19 4.449 -12.226 1.552 1.00 0.00 C ATOM 0 H TRP A 19 2.752 -6.161 1.443 1.00 0.00 H new ATOM 0 HA TRP A 19 5.561 -6.937 1.981 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.399 -6.423 -0.764 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.861 -7.293 -0.341 1.00 0.00 H new ATOM 0 HD1 TRP A 19 2.417 -7.932 -1.418 1.00 0.00 H new ATOM 0 HE1 TRP A 19 1.718 -10.388 -1.045 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.197 -9.312 1.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.671 -12.588 0.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.226 -11.619 2.591 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.489 -13.232 1.944 1.00 0.00 H new ATOM 288 N CYS A 20 4.421 -4.109 1.827 1.00 0.00 N ATOM 289 CA CYS A 20 4.489 -2.656 1.616 1.00 0.00 C ATOM 290 C CYS A 20 5.733 -2.020 2.226 1.00 0.00 C ATOM 291 O CYS A 20 6.072 -0.892 1.877 1.00 0.00 O ATOM 292 CB CYS A 20 3.252 -1.962 2.186 1.00 0.00 C ATOM 293 SG CYS A 20 3.127 -0.182 1.787 1.00 0.00 S ATOM 0 H CYS A 20 3.730 -4.390 2.523 1.00 0.00 H new ATOM 0 HA CYS A 20 4.536 -2.518 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.362 -2.468 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.253 -2.079 3.270 1.00 0.00 H new ATOM 298 N CYS A 21 6.506 -2.803 2.964 1.00 0.00 N ATOM 299 CA CYS A 21 7.162 -2.443 4.254 1.00 0.00 C ATOM 300 C CYS A 21 7.251 -0.940 4.618 1.00 0.00 C ATOM 301 O CYS A 21 8.199 -0.506 5.271 1.00 0.00 O ATOM 302 CB CYS A 21 8.581 -2.995 4.221 1.00 0.00 C ATOM 303 SG CYS A 21 8.742 -4.581 3.338 1.00 0.00 S ATOM 0 H CYS A 21 6.716 -3.760 2.682 1.00 0.00 H new ATOM 0 HA CYS A 21 6.517 -2.874 5.020 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.234 -2.261 3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.933 -3.124 5.244 1.00 0.00 H new ATOM 308 N HIS A 22 6.269 -0.162 4.194 1.00 0.00 N ATOM 309 CA HIS A 22 6.017 1.160 4.736 1.00 0.00 C ATOM 310 C HIS A 22 4.741 1.097 5.571 1.00 0.00 C ATOM 311 O HIS A 22 4.794 0.868 6.781 1.00 0.00 O ATOM 312 CB HIS A 22 5.867 2.204 3.628 1.00 0.00 C ATOM 313 CG HIS A 22 7.135 2.537 2.913 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.543 1.891 1.765 1.00 0.00 N ATOM 315 CD2 HIS A 22 8.067 3.487 3.161 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.669 2.433 1.339 1.00 0.00 C ATOM 317 NE2 HIS A 22 9.006 3.400 2.169 1.00 0.00 N ATOM 0 H HIS A 22 5.619 -0.434 3.457 1.00 0.00 H new ATOM 0 HA HIS A 22 6.865 1.461 5.350 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.140 1.842 2.901 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.458 3.117 4.060 1.00 0.00 H new ATOM 0 HD1 HIS A 22 7.053 1.117 1.316 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.069 4.183 3.987 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.220 2.135 0.460 1.00 0.00 H new ATOM 326 N LYS A 23 3.594 1.306 4.924 1.00 0.00 N ATOM 327 CA LYS A 23 2.309 0.975 5.513 1.00 0.00 C ATOM 328 C LYS A 23 1.271 0.761 4.415 1.00 0.00 C ATOM 329 O LYS A 23 1.000 1.660 3.619 1.00 0.00 O ATOM 330 CB LYS A 23 1.849 2.061 6.482 1.00 0.00 C ATOM 331 CG LYS A 23 0.755 1.590 7.429 1.00 0.00 C ATOM 332 CD LYS A 23 0.353 2.674 8.417 1.00 0.00 C ATOM 333 CE LYS A 23 -0.654 2.168 9.445 1.00 0.00 C ATOM 334 NZ LYS A 23 -1.888 1.633 8.808 1.00 0.00 N ATOM 0 H LYS A 23 3.536 1.705 3.987 1.00 0.00 H new ATOM 0 HA LYS A 23 2.421 0.051 6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.703 2.405 7.065 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.486 2.917 5.913 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.117 1.284 6.852 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.101 0.712 7.975 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.241 3.043 8.931 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.075 3.517 7.875 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.192 1.388 10.050 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.919 2.981 10.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.528 1.270 9.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.363 2.392 8.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.636 0.862 8.157 1.00 0.00 H new ATOM 348 N CYS A 24 0.707 -0.433 4.365 1.00 0.00 N ATOM 349 CA CYS A 24 -0.305 -0.756 3.373 1.00 0.00 C ATOM 350 C CYS A 24 -1.673 -0.331 3.889 1.00 0.00 C ATOM 351 O CYS A 24 -2.216 -0.938 4.816 1.00 0.00 O ATOM 352 CB CYS A 24 -0.285 -2.254 3.071 1.00 0.00 C ATOM 353 SG CYS A 24 -1.324 -2.763 1.667 1.00 0.00 S ATOM 0 H CYS A 24 0.933 -1.197 5.001 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.093 -0.219 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.743 -2.557 2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.610 -2.794 3.960 1.00 0.00 H new ATOM 358 N VAL A 25 -2.214 0.724 3.309 1.00 0.00 N ATOM 359 CA VAL A 25 -3.447 1.306 3.800 1.00 0.00 C ATOM 360 C VAL A 25 -4.531 1.301 2.733 1.00 0.00 C ATOM 361 O VAL A 25 -4.244 1.368 1.536 1.00 0.00 O ATOM 362 CB VAL A 25 -3.222 2.744 4.299 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.382 2.736 5.559 1.00 0.00 C ATOM 364 CG2 VAL A 25 -2.567 3.589 3.225 1.00 0.00 C ATOM 0 H VAL A 25 -1.818 1.195 2.496 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.779 0.688 4.635 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.192 3.185 4.531 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.230 3.760 5.902 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.894 2.166 6.334 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.416 2.277 5.349 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.417 4.602 3.600 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.604 3.155 2.958 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.208 3.619 2.344 1.00 0.00 H new ATOM 374 N PRO A 26 -5.796 1.201 3.166 1.00 0.00 N ATOM 375 CA PRO A 26 -6.938 1.184 2.259 1.00 0.00 C ATOM 376 C PRO A 26 -7.184 2.540 1.610 1.00 0.00 C ATOM 377 O PRO A 26 -7.371 3.552 2.290 1.00 0.00 O ATOM 378 CB PRO A 26 -8.115 0.795 3.154 1.00 0.00 C ATOM 379 CG PRO A 26 -7.703 1.150 4.538 1.00 0.00 C ATOM 380 CD PRO A 26 -6.200 1.088 4.578 1.00 0.00 C ATOM 0 HA PRO A 26 -6.780 0.496 1.429 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.020 1.330 2.865 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.334 -0.270 3.072 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.055 2.147 4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.137 0.458 5.259 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.784 1.898 5.177 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.852 0.154 5.018 1.00 0.00 H new ATOM 388 N GLU A 27 -7.175 2.542 0.292 1.00 0.00 N ATOM 389 CA GLU A 27 -7.419 3.737 -0.493 1.00 0.00 C ATOM 390 C GLU A 27 -8.650 3.521 -1.364 1.00 0.00 C ATOM 391 O GLU A 27 -8.539 3.287 -2.571 1.00 0.00 O ATOM 392 CB GLU A 27 -6.206 4.041 -1.377 1.00 0.00 C ATOM 393 CG GLU A 27 -4.991 4.553 -0.630 1.00 0.00 C ATOM 394 CD GLU A 27 -5.088 6.020 -0.279 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.789 6.364 0.694 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.452 6.841 -0.974 1.00 0.00 O ATOM 0 H GLU A 27 -6.997 1.709 -0.269 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.587 4.581 0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.929 3.134 -1.915 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.494 4.780 -2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.863 3.974 0.285 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.102 4.389 -1.238 1.00 0.00 H new ATOM 403 N GLY A 28 -9.821 3.583 -0.751 1.00 0.00 N ATOM 404 CA GLY A 28 -11.045 3.384 -1.493 1.00 0.00 C ATOM 405 C GLY A 28 -11.359 1.917 -1.695 1.00 0.00 C ATOM 406 O GLY A 28 -11.680 1.206 -0.741 1.00 0.00 O ATOM 0 H GLY A 28 -9.945 3.767 0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.870 3.861 -0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.963 3.873 -2.464 1.00 0.00 H new ATOM 410 N LYS A 29 -11.263 1.461 -2.939 1.00 0.00 N ATOM 411 CA LYS A 29 -11.592 0.079 -3.275 1.00 0.00 C ATOM 412 C LYS A 29 -10.427 -0.868 -3.002 1.00 0.00 C ATOM 413 O LYS A 29 -10.630 -2.039 -2.686 1.00 0.00 O ATOM 414 CB LYS A 29 -12.016 -0.036 -4.743 1.00 0.00 C ATOM 415 CG LYS A 29 -11.003 0.523 -5.728 1.00 0.00 C ATOM 416 CD LYS A 29 -11.428 0.259 -7.163 1.00 0.00 C ATOM 417 CE LYS A 29 -10.416 0.783 -8.173 1.00 0.00 C ATOM 418 NZ LYS A 29 -10.240 2.254 -8.077 1.00 0.00 N ATOM 0 H LYS A 29 -10.960 2.027 -3.732 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.423 -0.214 -2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.193 -1.086 -4.977 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.964 0.485 -4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.892 1.596 -5.570 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.028 0.072 -5.546 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.561 -0.813 -7.308 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.395 0.728 -7.345 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.456 0.292 -8.011 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.742 0.522 -9.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.663 2.587 -8.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.171 2.717 -8.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.763 2.489 -7.183 1.00 0.00 H new ATOM 432 N ARG A 30 -9.211 -0.362 -3.116 1.00 0.00 N ATOM 433 CA ARG A 30 -8.026 -1.192 -2.986 1.00 0.00 C ATOM 434 C ARG A 30 -7.076 -0.625 -1.949 1.00 0.00 C ATOM 435 O ARG A 30 -7.269 0.479 -1.451 1.00 0.00 O ATOM 436 CB ARG A 30 -7.305 -1.296 -4.327 1.00 0.00 C ATOM 437 CG ARG A 30 -8.049 -2.107 -5.371 1.00 0.00 C ATOM 438 CD ARG A 30 -7.327 -2.083 -6.717 1.00 0.00 C ATOM 439 NE ARG A 30 -7.947 -2.980 -7.694 1.00 0.00 N ATOM 440 CZ ARG A 30 -7.262 -3.673 -8.609 1.00 0.00 C ATOM 441 NH1 ARG A 30 -5.938 -3.592 -8.659 1.00 0.00 N ATOM 442 NH2 ARG A 30 -7.902 -4.448 -9.475 1.00 0.00 N ATOM 0 H ARG A 30 -9.018 0.623 -3.299 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.346 -2.183 -2.665 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.137 -0.292 -4.715 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.324 -1.744 -4.166 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.150 -3.137 -5.029 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.057 -1.711 -5.491 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.327 -1.066 -7.109 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.285 -2.369 -6.574 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.962 -3.082 -7.675 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.438 -2.999 -7.997 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.421 -4.123 -9.359 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.919 -4.516 -9.444 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.377 -4.976 -10.172 1.00 0.00 H new ATOM 456 N PHE A 31 -6.053 -1.397 -1.635 1.00 0.00 N ATOM 457 CA PHE A 31 -5.010 -0.965 -0.718 1.00 0.00 C ATOM 458 C PHE A 31 -3.820 -0.458 -1.512 1.00 0.00 C ATOM 459 O PHE A 31 -3.562 -0.921 -2.624 1.00 0.00 O ATOM 460 CB PHE A 31 -4.571 -2.110 0.200 1.00 0.00 C ATOM 461 CG PHE A 31 -5.629 -2.574 1.162 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.601 -3.481 0.767 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.647 -2.105 2.466 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.571 -3.908 1.655 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.615 -2.530 3.358 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.577 -3.431 2.952 1.00 0.00 C ATOM 0 H PHE A 31 -5.920 -2.338 -2.006 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.408 -0.165 -0.094 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.261 -2.955 -0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.697 -1.790 0.767 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.600 -3.858 -0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.896 -1.399 2.790 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.323 -4.614 1.335 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.617 -2.157 4.371 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.334 -3.763 3.647 1.00 0.00 H new ATOM 476 N TYR A 32 -3.108 0.499 -0.954 1.00 0.00 N ATOM 477 CA TYR A 32 -1.958 1.083 -1.618 1.00 0.00 C ATOM 478 C TYR A 32 -0.797 1.167 -0.655 1.00 0.00 C ATOM 479 O TYR A 32 -0.986 1.193 0.564 1.00 0.00 O ATOM 480 CB TYR A 32 -2.280 2.481 -2.156 1.00 0.00 C ATOM 481 CG TYR A 32 -3.085 2.498 -3.439 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.365 1.965 -3.489 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.569 3.067 -4.595 1.00 0.00 C ATOM 484 CE1 TYR A 32 -5.106 1.996 -4.647 1.00 0.00 C ATOM 485 CE2 TYR A 32 -3.307 3.100 -5.763 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.576 2.562 -5.782 1.00 0.00 C ATOM 487 OH TYR A 32 -5.323 2.596 -6.936 1.00 0.00 O ATOM 0 H TYR A 32 -3.307 0.893 -0.034 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.693 0.443 -2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.829 3.031 -1.392 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.345 3.015 -2.323 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.787 1.517 -2.602 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.576 3.490 -4.582 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.101 1.577 -4.665 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.892 3.545 -6.655 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.807 3.030 -7.647 1.00 0.00 H new ATOM 497 N CYS A 33 0.398 1.207 -1.203 1.00 0.00 N ATOM 498 CA CYS A 33 1.591 1.282 -0.395 1.00 0.00 C ATOM 499 C CYS A 33 1.914 2.741 -0.119 1.00 0.00 C ATOM 500 O CYS A 33 2.406 3.453 -0.995 1.00 0.00 O ATOM 501 CB CYS A 33 2.754 0.595 -1.110 1.00 0.00 C ATOM 502 SG CYS A 33 4.075 0.033 0.002 1.00 0.00 S ATOM 0 H CYS A 33 0.567 1.189 -2.209 1.00 0.00 H new ATOM 0 HA CYS A 33 1.427 0.769 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.371 -0.262 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.177 1.285 -1.840 1.00 0.00 H new ATOM 507 N ARG A 34 1.612 3.186 1.090 1.00 0.00 N ATOM 508 CA ARG A 34 1.792 4.581 1.460 1.00 0.00 C ATOM 509 C ARG A 34 2.826 4.689 2.570 1.00 0.00 C ATOM 510 O ARG A 34 3.153 3.697 3.222 1.00 0.00 O ATOM 511 CB ARG A 34 0.472 5.195 1.935 1.00 0.00 C ATOM 512 CG ARG A 34 -0.657 5.163 0.917 1.00 0.00 C ATOM 513 CD ARG A 34 -0.344 5.979 -0.327 1.00 0.00 C ATOM 514 NE ARG A 34 -1.538 6.177 -1.157 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.522 6.344 -2.477 1.00 0.00 C ATOM 516 NH1 ARG A 34 -0.376 6.328 -3.147 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.662 6.539 -3.125 1.00 0.00 N ATOM 0 H ARG A 34 1.239 2.598 1.835 1.00 0.00 H new ATOM 0 HA ARG A 34 2.134 5.126 0.581 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.146 4.669 2.832 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.653 6.231 2.221 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.853 4.130 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.568 5.545 1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.062 6.948 -0.035 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.426 5.474 -0.910 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.444 6.187 -0.689 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.503 6.187 -2.650 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.375 6.457 -4.159 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.543 6.560 -2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.658 6.668 -4.137 1.00 0.00 H new ATOM 531 N ASP A 35 3.344 5.885 2.779 1.00 0.00 N ATOM 532 CA ASP A 35 4.370 6.096 3.788 1.00 0.00 C ATOM 533 C ASP A 35 3.806 6.785 5.024 1.00 0.00 C ATOM 534 O ASP A 35 3.798 8.012 5.123 1.00 0.00 O ATOM 535 CB ASP A 35 5.531 6.901 3.211 1.00 0.00 C ATOM 536 CG ASP A 35 6.617 7.164 4.236 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.065 6.205 4.899 1.00 0.00 O ATOM 538 OD2 ASP A 35 7.024 8.334 4.389 1.00 0.00 O ATOM 0 H ASP A 35 3.073 6.724 2.266 1.00 0.00 H new ATOM 0 HA ASP A 35 4.739 5.117 4.093 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.957 6.363 2.364 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.157 7.851 2.830 1.00 0.00 H new ATOM 543 N GLN A 36 3.312 5.981 5.949 1.00 0.00 N ATOM 544 CA GLN A 36 2.877 6.476 7.243 1.00 0.00 C ATOM 545 C GLN A 36 4.008 6.335 8.248 1.00 0.00 C ATOM 546 O GLN A 36 4.187 5.224 8.796 1.00 0.00 O ATOM 547 CB GLN A 36 1.641 5.721 7.750 1.00 0.00 C ATOM 548 CG GLN A 36 0.319 6.125 7.100 1.00 0.00 C ATOM 549 CD GLN A 36 0.287 5.905 5.602 1.00 0.00 C ATOM 550 OE1 GLN A 36 -0.036 4.819 5.131 1.00 0.00 O ATOM 551 NE2 GLN A 36 0.601 6.941 4.843 1.00 0.00 N ATOM 552 OXT GLN A 36 4.727 7.326 8.476 1.00 0.00 O ATOM 0 H GLN A 36 3.202 4.974 5.826 1.00 0.00 H new ATOM 0 HA GLN A 36 2.607 7.526 7.129 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.795 4.654 7.589 1.00 0.00 H new ATOM 0 HB3 GLN A 36 1.559 5.872 8.826 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.490 5.557 7.559 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.128 7.178 7.308 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.864 7.827 5.273 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.580 6.854 3.827 1.00 0.00 H new TER 561 GLN A 36