USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 LYS NZ :NH3+ -124:sc= 0.59 (180deg=0) USER MOD Set 1.2: A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0294 K(o=-0.029,f=-1.5!) USER MOD Single : A 12 SER OG : rot 180:sc= 0.00379 USER MOD Single : A 13 ASN : amide:sc= -0.191 K(o=-0.19,f=-1.1) 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 -48:sc= 0.137 USER MOD Single : A 21 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0124) 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 140:sc= -0.49 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 4.827 7.902 5.161 1.00 0.00 N ATOM 19 CA CYS A 2 4.447 6.746 4.290 1.00 0.00 C ATOM 20 C CYS A 2 3.487 5.803 5.032 1.00 0.00 C ATOM 21 O CYS A 2 3.477 5.740 6.248 1.00 0.00 O ATOM 22 CB CYS A 2 5.765 6.037 3.959 1.00 0.00 C ATOM 23 SG CYS A 2 6.438 5.250 5.446 1.00 0.00 S ATOM 0 HA CYS A 2 3.927 7.069 3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.600 5.288 3.185 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.483 6.754 3.561 1.00 0.00 H new ATOM 28 N LEU A 3 2.677 5.075 4.304 1.00 0.00 N ATOM 29 CA LEU A 3 1.707 4.137 4.950 1.00 0.00 C ATOM 30 C LEU A 3 2.372 2.782 5.216 1.00 0.00 C ATOM 31 O LEU A 3 3.296 2.388 4.531 1.00 0.00 O ATOM 32 CB LEU A 3 0.563 3.975 3.941 1.00 0.00 C ATOM 33 CG LEU A 3 -0.282 5.252 3.893 1.00 0.00 C ATOM 34 CD1 LEU A 3 -1.192 5.215 2.662 1.00 0.00 C ATOM 35 CD2 LEU A 3 -1.142 5.346 5.157 1.00 0.00 C ATOM 0 H LEU A 3 2.646 5.090 3.285 1.00 0.00 H new ATOM 0 HA LEU A 3 1.355 4.517 5.909 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.968 3.760 2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.062 3.127 4.221 1.00 0.00 H new ATOM 0 HG LEU A 3 0.376 6.119 3.836 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.794 6.123 2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.582 5.149 1.761 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.849 4.347 2.721 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.743 6.255 5.122 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.799 4.479 5.215 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.497 5.372 6.035 1.00 0.00 H new ATOM 47 N GLU A 4 1.898 2.066 6.204 1.00 0.00 N ATOM 48 CA GLU A 4 2.489 0.729 6.522 1.00 0.00 C ATOM 49 C GLU A 4 1.566 -0.388 6.020 1.00 0.00 C ATOM 50 O GLU A 4 0.466 -0.135 5.569 1.00 0.00 O ATOM 51 CB GLU A 4 2.598 0.696 8.048 1.00 0.00 C ATOM 52 CG GLU A 4 3.846 -0.092 8.453 1.00 0.00 C ATOM 53 CD GLU A 4 4.006 -0.052 9.975 1.00 0.00 C ATOM 54 OE1 GLU A 4 3.322 -0.808 10.644 1.00 0.00 O ATOM 55 OE2 GLU A 4 4.810 0.736 10.445 1.00 0.00 O ATOM 0 H GLU A 4 1.125 2.350 6.806 1.00 0.00 H new ATOM 0 HA GLU A 4 3.457 0.579 6.044 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.652 1.711 8.441 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.708 0.235 8.477 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.763 -1.124 8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.728 0.332 7.973 1.00 0.00 H new ATOM 62 N ILE A 5 2.006 -1.621 6.094 1.00 0.00 N ATOM 63 CA ILE A 5 1.153 -2.756 5.617 1.00 0.00 C ATOM 64 C ILE A 5 -0.171 -2.799 6.400 1.00 0.00 C ATOM 65 O ILE A 5 -0.233 -2.415 7.555 1.00 0.00 O ATOM 66 CB ILE A 5 2.001 -4.020 5.849 1.00 0.00 C ATOM 67 CG1 ILE A 5 1.714 -5.038 4.732 1.00 0.00 C ATOM 68 CG2 ILE A 5 1.698 -4.640 7.222 1.00 0.00 C ATOM 69 CD1 ILE A 5 0.361 -5.723 4.953 1.00 0.00 C ATOM 0 H ILE A 5 2.918 -1.891 6.464 1.00 0.00 H new ATOM 0 HA ILE A 5 0.874 -2.658 4.568 1.00 0.00 H new ATOM 0 HB ILE A 5 3.055 -3.744 5.830 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.718 -4.534 3.765 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.505 -5.787 4.704 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.310 -5.531 7.362 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.925 -3.917 8.006 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.644 -4.912 7.274 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.180 -6.438 4.151 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.370 -6.245 5.910 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.430 -4.973 4.956 1.00 0.00 H new ATOM 81 N PHE A 6 -1.228 -3.251 5.763 1.00 0.00 N ATOM 82 CA PHE A 6 -2.571 -3.320 6.428 1.00 0.00 C ATOM 83 C PHE A 6 -2.999 -1.932 6.930 1.00 0.00 C ATOM 84 O PHE A 6 -3.618 -1.801 7.970 1.00 0.00 O ATOM 85 CB PHE A 6 -2.415 -4.309 7.595 1.00 0.00 C ATOM 86 CG PHE A 6 -2.398 -5.729 7.068 1.00 0.00 C ATOM 87 CD1 PHE A 6 -3.322 -6.133 6.094 1.00 0.00 C ATOM 88 CD2 PHE A 6 -1.456 -6.643 7.557 1.00 0.00 C ATOM 89 CE1 PHE A 6 -3.301 -7.446 5.610 1.00 0.00 C ATOM 90 CE2 PHE A 6 -1.437 -7.957 7.073 1.00 0.00 C ATOM 91 CZ PHE A 6 -2.359 -8.358 6.100 1.00 0.00 C ATOM 0 H PHE A 6 -1.216 -3.579 4.797 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.345 -3.650 5.735 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.493 -4.102 8.138 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.235 -4.184 8.302 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.050 -5.430 5.717 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.744 -6.334 8.308 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.012 -7.756 4.858 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.710 -8.661 7.451 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.344 -9.371 5.727 1.00 0.00 H new ATOM 101 N LYS A 7 -2.681 -0.897 6.188 1.00 0.00 N ATOM 102 CA LYS A 7 -3.073 0.487 6.604 1.00 0.00 C ATOM 103 C LYS A 7 -3.914 1.144 5.503 1.00 0.00 C ATOM 104 O LYS A 7 -3.628 1.004 4.330 1.00 0.00 O ATOM 105 CB LYS A 7 -1.752 1.238 6.796 1.00 0.00 C ATOM 106 CG LYS A 7 -2.022 2.600 7.446 1.00 0.00 C ATOM 107 CD LYS A 7 -1.597 2.564 8.917 1.00 0.00 C ATOM 108 CE LYS A 7 -0.177 3.123 9.054 1.00 0.00 C ATOM 109 NZ LYS A 7 0.111 3.108 10.517 1.00 0.00 N ATOM 0 H LYS A 7 -2.165 -0.952 5.310 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.674 0.493 7.513 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.078 0.653 7.421 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.257 1.375 5.834 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.474 3.381 6.918 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.081 2.847 7.369 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.290 3.150 9.521 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.634 1.541 9.292 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.541 2.513 8.505 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.111 4.133 8.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.068 3.478 10.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.583 3.703 11.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.049 2.133 10.873 1.00 0.00 H new ATOM 123 N ALA A 8 -4.952 1.854 5.879 1.00 0.00 N ATOM 124 CA ALA A 8 -5.831 2.522 4.863 1.00 0.00 C ATOM 125 C ALA A 8 -4.995 3.318 3.850 1.00 0.00 C ATOM 126 O ALA A 8 -4.248 4.208 4.210 1.00 0.00 O ATOM 127 CB ALA A 8 -6.729 3.462 5.672 1.00 0.00 C ATOM 0 H ALA A 8 -5.230 2.001 6.849 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.405 1.797 4.287 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.404 3.990 4.998 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.311 2.882 6.388 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.112 4.184 6.206 1.00 0.00 H new ATOM 133 N CYS A 9 -5.120 2.995 2.584 1.00 0.00 N ATOM 134 CA CYS A 9 -4.340 3.721 1.534 1.00 0.00 C ATOM 135 C CYS A 9 -5.236 4.047 0.332 1.00 0.00 C ATOM 136 O CYS A 9 -6.360 3.586 0.239 1.00 0.00 O ATOM 137 CB CYS A 9 -3.222 2.754 1.127 1.00 0.00 C ATOM 138 SG CYS A 9 -3.899 1.439 0.080 1.00 0.00 S ATOM 0 H CYS A 9 -5.731 2.257 2.233 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.945 4.669 1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.440 3.292 0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.760 2.323 2.015 1.00 0.00 H new ATOM 143 N ASN A 10 -4.743 4.835 -0.591 1.00 0.00 N ATOM 144 CA ASN A 10 -5.555 5.190 -1.794 1.00 0.00 C ATOM 145 C ASN A 10 -4.865 4.686 -3.067 1.00 0.00 C ATOM 146 O ASN A 10 -3.656 4.769 -3.187 1.00 0.00 O ATOM 147 CB ASN A 10 -5.624 6.721 -1.796 1.00 0.00 C ATOM 148 CG ASN A 10 -6.705 7.201 -0.820 1.00 0.00 C ATOM 149 OD1 ASN A 10 -7.396 6.407 -0.211 1.00 0.00 O ATOM 150 ND2 ASN A 10 -6.882 8.481 -0.645 1.00 0.00 N ATOM 0 H ASN A 10 -3.811 5.248 -0.562 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.546 4.738 -1.766 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.657 7.137 -1.513 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.844 7.082 -2.801 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.598 8.813 0.001 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.304 9.150 -1.154 1.00 0.00 H new ATOM 157 N PRO A 11 -5.659 4.183 -3.984 1.00 0.00 N ATOM 158 CA PRO A 11 -5.112 3.666 -5.267 1.00 0.00 C ATOM 159 C PRO A 11 -4.564 4.821 -6.115 1.00 0.00 C ATOM 160 O PRO A 11 -3.504 4.718 -6.702 1.00 0.00 O ATOM 161 CB PRO A 11 -6.319 3.004 -5.931 1.00 0.00 C ATOM 162 CG PRO A 11 -7.507 3.682 -5.328 1.00 0.00 C ATOM 163 CD PRO A 11 -7.121 4.053 -3.921 1.00 0.00 C ATOM 0 HA PRO A 11 -4.281 2.973 -5.137 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.296 3.134 -7.013 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.337 1.931 -5.740 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.780 4.568 -5.901 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.374 3.021 -5.331 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.593 4.985 -3.609 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.425 3.287 -3.207 1.00 0.00 H new ATOM 171 N SER A 12 -5.269 5.926 -6.164 1.00 0.00 N ATOM 172 CA SER A 12 -4.778 7.097 -6.953 1.00 0.00 C ATOM 173 C SER A 12 -3.651 7.804 -6.186 1.00 0.00 C ATOM 174 O SER A 12 -2.727 8.333 -6.774 1.00 0.00 O ATOM 175 CB SER A 12 -5.991 8.021 -7.105 1.00 0.00 C ATOM 176 OG SER A 12 -6.456 8.413 -5.819 1.00 0.00 O ATOM 0 H SER A 12 -6.162 6.066 -5.692 1.00 0.00 H new ATOM 0 HA SER A 12 -4.375 6.804 -7.922 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.720 8.901 -7.689 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.785 7.509 -7.650 1.00 0.00 H new ATOM 0 HG SER A 12 -7.231 9.005 -5.918 1.00 0.00 H new ATOM 182 N ASN A 13 -3.720 7.801 -4.874 1.00 0.00 N ATOM 183 CA ASN A 13 -2.658 8.456 -4.056 1.00 0.00 C ATOM 184 C ASN A 13 -1.756 7.384 -3.433 1.00 0.00 C ATOM 185 O ASN A 13 -1.909 7.020 -2.280 1.00 0.00 O ATOM 186 CB ASN A 13 -3.407 9.239 -2.968 1.00 0.00 C ATOM 187 CG ASN A 13 -3.059 10.729 -3.061 1.00 0.00 C ATOM 188 OD1 ASN A 13 -1.957 11.089 -3.429 1.00 0.00 O ATOM 189 ND2 ASN A 13 -3.957 11.617 -2.735 1.00 0.00 N ATOM 0 H ASN A 13 -4.472 7.370 -4.336 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.020 9.112 -4.648 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.482 9.100 -3.083 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.140 8.855 -1.983 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.734 12.611 -2.789 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.882 11.317 -2.426 1.00 0.00 H new ATOM 196 N ASP A 14 -0.822 6.870 -4.193 1.00 0.00 N ATOM 197 CA ASP A 14 0.092 5.816 -3.652 1.00 0.00 C ATOM 198 C ASP A 14 1.017 6.418 -2.585 1.00 0.00 C ATOM 199 O ASP A 14 1.977 7.102 -2.886 1.00 0.00 O ATOM 200 CB ASP A 14 0.888 5.285 -4.861 1.00 0.00 C ATOM 201 CG ASP A 14 1.653 6.419 -5.563 1.00 0.00 C ATOM 202 OD1 ASP A 14 1.017 7.209 -6.244 1.00 0.00 O ATOM 203 OD2 ASP A 14 2.864 6.467 -5.419 1.00 0.00 O ATOM 0 H ASP A 14 -0.652 7.134 -5.164 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.454 5.007 -3.167 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.590 4.519 -4.530 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.208 4.810 -5.568 1.00 0.00 H new ATOM 208 N GLN A 15 0.719 6.176 -1.333 1.00 0.00 N ATOM 209 CA GLN A 15 1.564 6.736 -0.234 1.00 0.00 C ATOM 210 C GLN A 15 2.166 5.607 0.615 1.00 0.00 C ATOM 211 O GLN A 15 2.480 5.800 1.772 1.00 0.00 O ATOM 212 CB GLN A 15 0.605 7.584 0.609 1.00 0.00 C ATOM 213 CG GLN A 15 0.071 8.753 -0.225 1.00 0.00 C ATOM 214 CD GLN A 15 -0.023 10.006 0.650 1.00 0.00 C ATOM 215 OE1 GLN A 15 -0.863 10.088 1.525 1.00 0.00 O ATOM 216 NE2 GLN A 15 0.807 10.994 0.450 1.00 0.00 N ATOM 0 H GLN A 15 -0.074 5.614 -1.024 1.00 0.00 H new ATOM 0 HA GLN A 15 2.401 7.319 -0.619 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.223 6.969 0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.120 7.962 1.492 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.729 8.938 -1.074 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.910 8.506 -0.631 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.512 10.927 -0.284 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.750 11.833 1.027 1.00 0.00 H new ATOM 225 N CYS A 16 2.333 4.434 0.051 1.00 0.00 N ATOM 226 CA CYS A 16 2.914 3.297 0.834 1.00 0.00 C ATOM 227 C CYS A 16 4.407 3.530 1.100 1.00 0.00 C ATOM 228 O CYS A 16 5.061 4.286 0.405 1.00 0.00 O ATOM 229 CB CYS A 16 2.711 2.059 -0.044 1.00 0.00 C ATOM 230 SG CYS A 16 2.177 0.671 0.986 1.00 0.00 S ATOM 0 H CYS A 16 2.093 4.215 -0.916 1.00 0.00 H new ATOM 0 HA CYS A 16 2.436 3.189 1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.966 2.263 -0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.639 1.808 -0.558 1.00 0.00 H new ATOM 235 N CYS A 17 4.947 2.886 2.106 1.00 0.00 N ATOM 236 CA CYS A 17 6.396 3.069 2.424 1.00 0.00 C ATOM 237 C CYS A 17 7.259 2.178 1.524 1.00 0.00 C ATOM 238 O CYS A 17 7.089 0.973 1.479 1.00 0.00 O ATOM 239 CB CYS A 17 6.543 2.658 3.893 1.00 0.00 C ATOM 240 SG CYS A 17 7.660 3.808 4.733 1.00 0.00 S ATOM 0 H CYS A 17 4.447 2.243 2.719 1.00 0.00 H new ATOM 0 HA CYS A 17 6.724 4.095 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.568 2.659 4.381 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.932 1.642 3.960 1.00 0.00 H new ATOM 245 N LYS A 18 8.185 2.769 0.810 1.00 0.00 N ATOM 246 CA LYS A 18 9.072 1.968 -0.092 1.00 0.00 C ATOM 247 C LYS A 18 10.135 1.219 0.726 1.00 0.00 C ATOM 248 O LYS A 18 10.641 0.197 0.303 1.00 0.00 O ATOM 249 CB LYS A 18 9.734 2.992 -1.020 1.00 0.00 C ATOM 250 CG LYS A 18 9.966 2.362 -2.398 1.00 0.00 C ATOM 251 CD LYS A 18 11.469 2.223 -2.659 1.00 0.00 C ATOM 252 CE LYS A 18 11.847 0.738 -2.730 1.00 0.00 C ATOM 253 NZ LYS A 18 11.491 0.307 -4.114 1.00 0.00 N ATOM 0 H LYS A 18 8.366 3.773 0.812 1.00 0.00 H new ATOM 0 HA LYS A 18 8.513 1.216 -0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.102 3.875 -1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.682 3.323 -0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.487 1.384 -2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.509 2.979 -3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.733 2.720 -3.592 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.032 2.714 -1.866 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.909 0.593 -2.534 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.303 0.157 -1.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.723 -0.700 -4.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.473 0.449 -4.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.029 0.871 -4.802 1.00 0.00 H new ATOM 267 N SER A 19 10.473 1.718 1.895 1.00 0.00 N ATOM 268 CA SER A 19 11.500 1.036 2.747 1.00 0.00 C ATOM 269 C SER A 19 11.035 -0.381 3.115 1.00 0.00 C ATOM 270 O SER A 19 11.822 -1.308 3.148 1.00 0.00 O ATOM 271 CB SER A 19 11.620 1.904 4.002 1.00 0.00 C ATOM 272 OG SER A 19 12.822 1.577 4.687 1.00 0.00 O ATOM 0 H SER A 19 10.080 2.570 2.295 1.00 0.00 H new ATOM 0 HA SER A 19 12.455 0.931 2.232 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.619 2.959 3.729 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.761 1.742 4.653 1.00 0.00 H new ATOM 0 HG SER A 19 12.902 2.133 5.490 1.00 0.00 H new ATOM 278 N SER A 20 9.762 -0.553 3.384 1.00 0.00 N ATOM 279 CA SER A 20 9.242 -1.910 3.741 1.00 0.00 C ATOM 280 C SER A 20 8.700 -2.635 2.494 1.00 0.00 C ATOM 281 O SER A 20 8.051 -3.659 2.606 1.00 0.00 O ATOM 282 CB SER A 20 8.114 -1.648 4.742 1.00 0.00 C ATOM 283 OG SER A 20 7.805 -2.854 5.429 1.00 0.00 O ATOM 0 H SER A 20 9.061 0.188 3.371 1.00 0.00 H new ATOM 0 HA SER A 20 10.022 -2.549 4.155 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.415 -0.878 5.453 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.231 -1.275 4.223 1.00 0.00 H new ATOM 0 HG SER A 20 7.697 -3.581 4.781 1.00 0.00 H new ATOM 289 N LYS A 21 8.966 -2.116 1.311 1.00 0.00 N ATOM 290 CA LYS A 21 8.477 -2.765 0.050 1.00 0.00 C ATOM 291 C LYS A 21 6.961 -3.012 0.116 1.00 0.00 C ATOM 292 O LYS A 21 6.498 -4.135 0.025 1.00 0.00 O ATOM 293 CB LYS A 21 9.251 -4.086 -0.054 1.00 0.00 C ATOM 294 CG LYS A 21 10.700 -3.802 -0.466 1.00 0.00 C ATOM 295 CD LYS A 21 10.732 -3.265 -1.902 1.00 0.00 C ATOM 296 CE LYS A 21 11.972 -3.800 -2.628 1.00 0.00 C ATOM 297 NZ LYS A 21 11.603 -5.175 -3.076 1.00 0.00 N ATOM 0 H LYS A 21 9.506 -1.263 1.168 1.00 0.00 H new ATOM 0 HA LYS A 21 8.644 -2.135 -0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.230 -4.608 0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.776 -4.741 -0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.146 -3.076 0.214 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.294 -4.713 -0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.829 -3.567 -2.433 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.747 -2.175 -1.892 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.235 -3.167 -3.476 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.837 -3.821 -1.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.457 -5.766 -3.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.929 -5.591 -2.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.165 -5.127 -4.018 1.00 0.00 H new ATOM 311 N LEU A 22 6.189 -1.963 0.268 1.00 0.00 N ATOM 312 CA LEU A 22 4.702 -2.119 0.337 1.00 0.00 C ATOM 313 C LEU A 22 4.037 -1.291 -0.770 1.00 0.00 C ATOM 314 O LEU A 22 4.572 -0.291 -1.213 1.00 0.00 O ATOM 315 CB LEU A 22 4.301 -1.585 1.717 1.00 0.00 C ATOM 316 CG LEU A 22 4.966 -2.417 2.819 1.00 0.00 C ATOM 317 CD1 LEU A 22 4.729 -1.745 4.173 1.00 0.00 C ATOM 318 CD2 LEU A 22 4.364 -3.825 2.838 1.00 0.00 C ATOM 0 H LEU A 22 6.526 -1.003 0.347 1.00 0.00 H new ATOM 0 HA LEU A 22 4.391 -3.154 0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.597 -0.540 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.217 -1.620 1.828 1.00 0.00 H new ATOM 0 HG LEU A 22 6.036 -2.485 2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.201 -2.334 4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.159 -0.744 4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.658 -1.678 4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.839 -4.413 3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.293 -3.760 3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.530 -4.305 1.874 1.00 0.00 H new ATOM 330 N VAL A 23 2.872 -1.697 -1.214 1.00 0.00 N ATOM 331 CA VAL A 23 2.163 -0.933 -2.291 1.00 0.00 C ATOM 332 C VAL A 23 0.657 -0.904 -2.010 1.00 0.00 C ATOM 333 O VAL A 23 0.065 -1.905 -1.647 1.00 0.00 O ATOM 334 CB VAL A 23 2.452 -1.678 -3.608 1.00 0.00 C ATOM 335 CG1 VAL A 23 3.876 -1.368 -4.076 1.00 0.00 C ATOM 336 CG2 VAL A 23 2.300 -3.192 -3.411 1.00 0.00 C ATOM 0 H VAL A 23 2.380 -2.525 -0.877 1.00 0.00 H new ATOM 0 HA VAL A 23 2.505 0.101 -2.341 1.00 0.00 H new ATOM 0 HB VAL A 23 1.737 -1.344 -4.360 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.076 -1.897 -5.008 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.980 -0.295 -4.238 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.587 -1.691 -3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.508 -3.704 -4.351 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.002 -3.532 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.282 -3.417 -3.092 1.00 0.00 H new ATOM 346 N CYS A 24 0.033 0.236 -2.176 1.00 0.00 N ATOM 347 CA CYS A 24 -1.437 0.335 -1.921 1.00 0.00 C ATOM 348 C CYS A 24 -2.211 -0.470 -2.972 1.00 0.00 C ATOM 349 O CYS A 24 -2.114 -0.213 -4.158 1.00 0.00 O ATOM 350 CB CYS A 24 -1.768 1.825 -2.032 1.00 0.00 C ATOM 351 SG CYS A 24 -3.547 2.068 -1.806 1.00 0.00 S ATOM 0 H CYS A 24 0.479 1.103 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.712 -0.067 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.215 2.388 -1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.459 2.205 -3.006 1.00 0.00 H new ATOM 356 N SER A 25 -2.974 -1.443 -2.542 1.00 0.00 N ATOM 357 CA SER A 25 -3.756 -2.272 -3.510 1.00 0.00 C ATOM 358 C SER A 25 -5.238 -1.881 -3.474 1.00 0.00 C ATOM 359 O SER A 25 -5.748 -1.436 -2.462 1.00 0.00 O ATOM 360 CB SER A 25 -3.567 -3.716 -3.042 1.00 0.00 C ATOM 361 OG SER A 25 -2.563 -4.338 -3.832 1.00 0.00 O ATOM 0 H SER A 25 -3.089 -1.700 -1.562 1.00 0.00 H new ATOM 0 HA SER A 25 -3.419 -2.131 -4.537 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.282 -3.735 -1.990 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.505 -4.264 -3.128 1.00 0.00 H new ATOM 0 HG SER A 25 -2.438 -5.263 -3.533 1.00 0.00 H new ATOM 367 N ARG A 26 -5.930 -2.046 -4.575 1.00 0.00 N ATOM 368 CA ARG A 26 -7.384 -1.687 -4.618 1.00 0.00 C ATOM 369 C ARG A 26 -8.230 -2.804 -3.994 1.00 0.00 C ATOM 370 O ARG A 26 -9.169 -2.544 -3.265 1.00 0.00 O ATOM 371 CB ARG A 26 -7.721 -1.533 -6.105 1.00 0.00 C ATOM 372 CG ARG A 26 -6.978 -0.326 -6.685 1.00 0.00 C ATOM 373 CD ARG A 26 -6.600 -0.610 -8.142 1.00 0.00 C ATOM 374 NE ARG A 26 -5.434 0.275 -8.423 1.00 0.00 N ATOM 375 CZ ARG A 26 -5.258 0.763 -9.622 1.00 0.00 C ATOM 376 NH1 ARG A 26 -4.853 -0.017 -10.591 1.00 0.00 N ATOM 377 NH2 ARG A 26 -5.487 2.029 -9.853 1.00 0.00 N ATOM 0 H ARG A 26 -5.551 -2.414 -5.447 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.593 -0.776 -4.057 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.442 -2.437 -6.646 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.796 -1.405 -6.232 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.606 0.563 -6.628 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.082 -0.121 -6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.341 -1.659 -8.284 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.430 -0.393 -8.814 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.773 0.500 -7.679 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.675 -1.005 -10.410 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.715 0.363 -11.528 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.803 2.636 -9.097 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.349 2.410 -10.789 1.00 0.00 H new ATOM 391 N LYS A 27 -7.903 -4.043 -4.278 1.00 0.00 N ATOM 392 CA LYS A 27 -8.683 -5.188 -3.708 1.00 0.00 C ATOM 393 C LYS A 27 -8.648 -5.153 -2.173 1.00 0.00 C ATOM 394 O LYS A 27 -9.664 -5.302 -1.521 1.00 0.00 O ATOM 395 CB LYS A 27 -7.982 -6.446 -4.231 1.00 0.00 C ATOM 396 CG LYS A 27 -8.761 -7.691 -3.794 1.00 0.00 C ATOM 397 CD LYS A 27 -9.135 -8.525 -5.022 1.00 0.00 C ATOM 398 CE LYS A 27 -7.971 -9.452 -5.392 1.00 0.00 C ATOM 399 NZ LYS A 27 -8.313 -10.771 -4.785 1.00 0.00 N ATOM 0 H LYS A 27 -7.126 -4.311 -4.882 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.733 -5.152 -3.999 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.914 -6.411 -5.318 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.962 -6.491 -3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.158 -8.286 -3.108 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.661 -7.397 -3.254 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.029 -9.113 -4.815 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.371 -7.870 -5.860 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.861 -9.533 -6.473 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.026 -9.072 -5.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.560 -11.456 -4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.405 -10.666 -3.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.213 -11.112 -5.179 1.00 0.00 H new ATOM 413 N THR A 28 -7.488 -4.954 -1.598 1.00 0.00 N ATOM 414 CA THR A 28 -7.382 -4.905 -0.105 1.00 0.00 C ATOM 415 C THR A 28 -7.755 -3.512 0.424 1.00 0.00 C ATOM 416 O THR A 28 -8.122 -3.364 1.573 1.00 0.00 O ATOM 417 CB THR A 28 -5.914 -5.216 0.209 1.00 0.00 C ATOM 418 OG1 THR A 28 -5.069 -4.415 -0.605 1.00 0.00 O ATOM 419 CG2 THR A 28 -5.632 -6.696 -0.055 1.00 0.00 C ATOM 0 H THR A 28 -6.608 -4.823 -2.098 1.00 0.00 H new ATOM 0 HA THR A 28 -8.062 -5.614 0.368 1.00 0.00 H new ATOM 0 HB THR A 28 -5.717 -4.994 1.258 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.306 -4.102 -0.076 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.588 -6.913 0.169 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.274 -7.307 0.579 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.833 -6.924 -1.102 1.00 0.00 H new ATOM 427 N ARG A 29 -7.654 -2.493 -0.406 1.00 0.00 N ATOM 428 CA ARG A 29 -7.989 -1.093 0.027 1.00 0.00 C ATOM 429 C ARG A 29 -6.956 -0.558 1.039 1.00 0.00 C ATOM 430 O ARG A 29 -7.129 0.512 1.595 1.00 0.00 O ATOM 431 CB ARG A 29 -9.385 -1.170 0.661 1.00 0.00 C ATOM 432 CG ARG A 29 -10.161 0.113 0.351 1.00 0.00 C ATOM 433 CD ARG A 29 -11.453 0.142 1.174 1.00 0.00 C ATOM 434 NE ARG A 29 -12.344 1.104 0.465 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.858 2.118 1.110 1.00 0.00 C ATOM 436 NH1 ARG A 29 -13.842 1.929 1.951 1.00 0.00 N ATOM 437 NH2 ARG A 29 -12.388 3.321 0.912 1.00 0.00 N ATOM 0 H ARG A 29 -7.350 -2.575 -1.376 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.971 -0.406 -0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.924 -2.035 0.275 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.299 -1.303 1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.550 0.985 0.583 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.394 0.161 -0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.907 -0.847 1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.261 0.463 2.198 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.553 0.971 -0.524 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.209 0.990 2.104 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.242 2.721 2.454 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.622 3.467 0.255 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.788 4.114 1.414 1.00 0.00 H new ATOM 451 N TRP A 30 -5.877 -1.275 1.270 1.00 0.00 N ATOM 452 CA TRP A 30 -4.836 -0.787 2.227 1.00 0.00 C ATOM 453 C TRP A 30 -3.433 -1.124 1.701 1.00 0.00 C ATOM 454 O TRP A 30 -3.283 -1.830 0.719 1.00 0.00 O ATOM 455 CB TRP A 30 -5.119 -1.489 3.571 1.00 0.00 C ATOM 456 CG TRP A 30 -5.032 -2.985 3.446 1.00 0.00 C ATOM 457 CD1 TRP A 30 -3.963 -3.676 2.983 1.00 0.00 C ATOM 458 CD2 TRP A 30 -6.031 -3.981 3.811 1.00 0.00 C ATOM 459 NE1 TRP A 30 -4.248 -5.027 3.030 1.00 0.00 N ATOM 460 CE2 TRP A 30 -5.511 -5.267 3.532 1.00 0.00 C ATOM 461 CE3 TRP A 30 -7.329 -3.894 4.346 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -6.250 -6.424 3.777 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -8.076 -5.057 4.594 1.00 0.00 C ATOM 464 CH2 TRP A 30 -7.537 -6.320 4.309 1.00 0.00 C ATOM 0 H TRP A 30 -5.676 -2.176 0.836 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.873 0.296 2.347 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.405 -1.144 4.319 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -6.112 -1.210 3.925 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.038 -3.241 2.634 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.603 -5.758 2.730 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -7.754 -2.926 4.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.830 -7.394 3.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -9.071 -4.978 5.006 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -8.116 -7.211 4.501 1.00 0.00 H new ATOM 475 N CYS A 31 -2.408 -0.622 2.344 1.00 0.00 N ATOM 476 CA CYS A 31 -1.013 -0.909 1.883 1.00 0.00 C ATOM 477 C CYS A 31 -0.716 -2.407 2.009 1.00 0.00 C ATOM 478 O CYS A 31 -0.920 -3.003 3.048 1.00 0.00 O ATOM 479 CB CYS A 31 -0.107 -0.094 2.806 1.00 0.00 C ATOM 480 SG CYS A 31 0.517 1.349 1.913 1.00 0.00 S ATOM 0 H CYS A 31 -2.476 -0.026 3.169 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.860 -0.643 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.660 0.223 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.724 -0.708 3.153 1.00 0.00 H new ATOM 485 N LYS A 32 -0.245 -3.018 0.952 1.00 0.00 N ATOM 486 CA LYS A 32 0.053 -4.480 0.996 1.00 0.00 C ATOM 487 C LYS A 32 1.417 -4.760 0.361 1.00 0.00 C ATOM 488 O LYS A 32 1.762 -4.190 -0.655 1.00 0.00 O ATOM 489 CB LYS A 32 -1.074 -5.125 0.181 1.00 0.00 C ATOM 490 CG LYS A 32 -0.878 -6.642 0.118 1.00 0.00 C ATOM 491 CD LYS A 32 -1.614 -7.198 -1.105 1.00 0.00 C ATOM 492 CE LYS A 32 -1.666 -8.728 -1.025 1.00 0.00 C ATOM 493 NZ LYS A 32 -0.399 -9.197 -1.657 1.00 0.00 N ATOM 0 H LYS A 32 -0.054 -2.565 0.058 1.00 0.00 H new ATOM 0 HA LYS A 32 0.098 -4.871 2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.038 -4.894 0.633 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.087 -4.710 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.184 -6.881 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.258 -7.107 1.028 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.625 -6.792 -1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.106 -6.889 -2.019 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.739 -9.066 0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.537 -9.120 -1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.620 -9.851 -2.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.126 -8.380 -2.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.182 -9.687 -0.947 1.00 0.00 H new ATOM 507 N TYR A 33 2.192 -5.635 0.955 1.00 0.00 N ATOM 508 CA TYR A 33 3.542 -5.960 0.390 1.00 0.00 C ATOM 509 C TYR A 33 3.426 -6.334 -1.095 1.00 0.00 C ATOM 510 O TYR A 33 2.506 -7.020 -1.503 1.00 0.00 O ATOM 511 CB TYR A 33 4.070 -7.143 1.220 1.00 0.00 C ATOM 512 CG TYR A 33 3.207 -8.372 1.008 1.00 0.00 C ATOM 513 CD1 TYR A 33 2.071 -8.577 1.802 1.00 0.00 C ATOM 514 CD2 TYR A 33 3.546 -9.306 0.020 1.00 0.00 C ATOM 515 CE1 TYR A 33 1.275 -9.711 1.607 1.00 0.00 C ATOM 516 CE2 TYR A 33 2.750 -10.441 -0.173 1.00 0.00 C ATOM 517 CZ TYR A 33 1.614 -10.643 0.620 1.00 0.00 C ATOM 518 OH TYR A 33 0.829 -11.762 0.429 1.00 0.00 O ATOM 0 H TYR A 33 1.949 -6.139 1.808 1.00 0.00 H new ATOM 0 HA TYR A 33 4.220 -5.108 0.444 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.100 -7.362 0.937 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.080 -6.877 2.277 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.810 -7.859 2.565 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.422 -9.150 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.399 -9.867 2.219 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.012 -11.161 -0.934 1.00 0.00 H new ATOM 0 HH TYR A 33 1.204 -12.305 -0.296 1.00 0.00 H new ATOM 528 N GLN A 34 4.347 -5.875 -1.904 1.00 0.00 N ATOM 529 CA GLN A 34 4.289 -6.191 -3.364 1.00 0.00 C ATOM 530 C GLN A 34 4.653 -7.659 -3.610 1.00 0.00 C ATOM 531 O GLN A 34 5.504 -8.220 -2.944 1.00 0.00 O ATOM 532 CB GLN A 34 5.314 -5.262 -4.022 1.00 0.00 C ATOM 533 CG GLN A 34 4.852 -4.916 -5.441 1.00 0.00 C ATOM 534 CD GLN A 34 5.829 -5.510 -6.460 1.00 0.00 C ATOM 535 OE1 GLN A 34 5.855 -6.707 -6.668 1.00 0.00 O ATOM 536 NE2 GLN A 34 6.638 -4.718 -7.111 1.00 0.00 N ATOM 0 H GLN A 34 5.136 -5.296 -1.617 1.00 0.00 H new ATOM 0 HA GLN A 34 3.289 -6.043 -3.773 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.427 -4.352 -3.433 1.00 0.00 H new ATOM 0 HB3 GLN A 34 6.291 -5.745 -4.054 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.849 -5.307 -5.613 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.797 -3.834 -5.563 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.617 -3.713 -6.937 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.291 -5.104 -7.793 1.00 0.00 H new