USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 263 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 CYS N :NH3+ -157:sc= -0.536 (180deg=-1.06) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -139:sc= 2.32 (180deg=-0.352) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.0204 X(o=-0.02,f=-0.39) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 6:sc= 1.28 USER MOD Single : A 23 LYS NZ :NH3+ 137:sc= 1.22 (180deg=0.726) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.057 -4.303 -11.009 1.00 0.00 N ATOM 2 CA CYS A 1 -9.864 -4.554 -12.457 1.00 0.00 C ATOM 3 C CYS A 1 -10.235 -3.292 -13.301 1.00 0.00 C ATOM 4 O CYS A 1 -9.322 -2.655 -13.837 1.00 0.00 O ATOM 5 CB CYS A 1 -10.686 -5.814 -12.809 1.00 0.00 C ATOM 6 SG CYS A 1 -10.020 -7.274 -11.938 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.466 -4.960 -10.461 1.00 0.00 H new ATOM 0 H2 CYS A 1 -9.784 -3.324 -10.787 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.057 -4.448 -10.762 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.818 -4.742 -12.700 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -11.730 -5.663 -12.534 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.662 -5.983 -13.886 1.00 0.00 H new ATOM 0 HG CYS A 1 -10.726 -8.322 -12.245 1.00 0.00 H new ATOM 13 N ALA A 2 -11.522 -2.899 -13.433 1.00 0.00 N ATOM 14 CA ALA A 2 -11.924 -1.724 -14.259 1.00 0.00 C ATOM 15 C ALA A 2 -11.737 -0.369 -13.490 1.00 0.00 C ATOM 16 O ALA A 2 -12.686 0.213 -12.948 1.00 0.00 O ATOM 17 CB ALA A 2 -13.384 -1.986 -14.682 1.00 0.00 C ATOM 0 H ALA A 2 -12.304 -3.374 -12.981 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.287 -1.617 -15.137 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.740 -1.157 -15.293 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.436 -2.910 -15.258 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.009 -2.077 -13.794 1.00 0.00 H new ATOM 23 N LYS A 3 -10.469 0.102 -13.424 1.00 0.00 N ATOM 24 CA LYS A 3 -10.015 1.252 -12.566 1.00 0.00 C ATOM 25 C LYS A 3 -10.422 1.050 -11.058 1.00 0.00 C ATOM 26 O LYS A 3 -11.343 1.704 -10.564 1.00 0.00 O ATOM 27 CB LYS A 3 -10.553 2.595 -13.160 1.00 0.00 C ATOM 28 CG LYS A 3 -9.980 3.001 -14.544 1.00 0.00 C ATOM 29 CD LYS A 3 -10.633 4.290 -15.098 1.00 0.00 C ATOM 30 CE LYS A 3 -10.201 4.709 -16.522 1.00 0.00 C ATOM 31 NZ LYS A 3 -8.807 5.234 -16.546 1.00 0.00 N ATOM 0 H LYS A 3 -9.710 -0.305 -13.970 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.926 1.293 -12.575 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.637 2.524 -13.244 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.340 3.395 -12.451 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.904 3.150 -14.459 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.134 2.186 -15.251 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.715 4.157 -15.092 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.409 5.110 -14.415 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.278 3.853 -17.192 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.883 5.471 -16.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.554 5.504 -17.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.739 6.067 -15.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.153 4.498 -16.210 1.00 0.00 H new ATOM 45 N VAL A 4 -9.767 0.076 -10.383 1.00 0.00 N ATOM 46 CA VAL A 4 -10.191 -0.540 -9.073 1.00 0.00 C ATOM 47 C VAL A 4 -11.722 -0.920 -9.064 1.00 0.00 C ATOM 48 O VAL A 4 -12.612 -0.122 -8.745 1.00 0.00 O ATOM 49 CB VAL A 4 -9.770 0.330 -7.824 1.00 0.00 C ATOM 50 CG1 VAL A 4 -8.235 0.362 -7.635 1.00 0.00 C ATOM 51 CG2 VAL A 4 -10.297 1.778 -7.694 1.00 0.00 C ATOM 0 H VAL A 4 -8.898 -0.326 -10.735 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.640 -1.476 -8.979 1.00 0.00 H new ATOM 0 HB VAL A 4 -10.288 -0.217 -7.037 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -7.988 0.971 -6.765 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.866 -0.652 -7.484 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.768 0.790 -8.522 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.909 2.226 -6.779 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -9.968 2.363 -8.552 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -11.386 1.767 -7.659 1.00 0.00 H new ATOM 61 N LYS A 5 -12.029 -2.161 -9.481 1.00 0.00 N ATOM 62 CA LYS A 5 -13.415 -2.705 -9.492 1.00 0.00 C ATOM 63 C LYS A 5 -13.259 -4.242 -9.306 1.00 0.00 C ATOM 64 O LYS A 5 -13.155 -4.995 -10.282 1.00 0.00 O ATOM 65 CB LYS A 5 -14.145 -2.297 -10.814 1.00 0.00 C ATOM 66 CG LYS A 5 -15.631 -1.895 -10.665 1.00 0.00 C ATOM 67 CD LYS A 5 -15.910 -0.558 -9.928 1.00 0.00 C ATOM 68 CE LYS A 5 -15.637 0.751 -10.703 1.00 0.00 C ATOM 69 NZ LYS A 5 -14.187 1.084 -10.765 1.00 0.00 N ATOM 0 H LYS A 5 -11.330 -2.821 -9.821 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.041 -2.304 -8.695 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -13.606 -1.463 -11.262 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -14.082 -3.130 -11.514 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.071 -1.835 -11.660 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -16.150 -2.693 -10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.955 -0.555 -9.619 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -15.309 -0.543 -9.019 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -16.029 0.658 -11.716 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -16.175 1.571 -10.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.059 2.106 -10.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -13.679 0.564 -10.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.809 0.815 -11.696 1.00 0.00 H new ATOM 83 N GLY A 6 -13.106 -4.683 -8.047 1.00 0.00 N ATOM 84 CA GLY A 6 -12.450 -5.980 -7.759 1.00 0.00 C ATOM 85 C GLY A 6 -12.886 -6.646 -6.438 1.00 0.00 C ATOM 86 O GLY A 6 -14.066 -6.637 -6.076 1.00 0.00 O ATOM 0 H GLY A 6 -13.420 -4.174 -7.221 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -12.656 -6.666 -8.581 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -11.371 -5.828 -7.734 1.00 0.00 H new ATOM 90 N ILE A 7 -11.933 -7.281 -5.741 1.00 0.00 N ATOM 91 CA ILE A 7 -12.238 -8.156 -4.571 1.00 0.00 C ATOM 92 C ILE A 7 -12.080 -7.356 -3.226 1.00 0.00 C ATOM 93 O ILE A 7 -11.030 -6.780 -2.922 1.00 0.00 O ATOM 94 CB ILE A 7 -11.343 -9.448 -4.710 1.00 0.00 C ATOM 95 CG1 ILE A 7 -11.687 -10.527 -3.638 1.00 0.00 C ATOM 96 CG2 ILE A 7 -9.816 -9.179 -4.606 1.00 0.00 C ATOM 97 CD1 ILE A 7 -13.120 -11.088 -3.697 1.00 0.00 C ATOM 0 H ILE A 7 -10.939 -7.213 -5.958 1.00 0.00 H new ATOM 0 HA ILE A 7 -13.277 -8.485 -4.551 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.575 -9.805 -5.713 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.987 -11.355 -3.744 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.524 -10.097 -2.650 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.273 -10.118 -4.712 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.513 -8.493 -5.397 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.590 -8.736 -3.636 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.253 -11.830 -2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -13.834 -10.277 -3.556 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -13.288 -11.555 -4.667 1.00 0.00 H new ATOM 109 N THR A 8 -13.158 -7.330 -2.419 1.00 0.00 N ATOM 110 CA THR A 8 -13.289 -6.400 -1.252 1.00 0.00 C ATOM 111 C THR A 8 -12.446 -6.815 0.006 1.00 0.00 C ATOM 112 O THR A 8 -11.817 -5.937 0.602 1.00 0.00 O ATOM 113 CB THR A 8 -14.816 -6.307 -0.906 1.00 0.00 C ATOM 114 OG1 THR A 8 -15.588 -5.968 -2.055 1.00 0.00 O ATOM 115 CG2 THR A 8 -15.151 -5.216 0.126 1.00 0.00 C ATOM 0 H THR A 8 -13.963 -7.943 -2.546 1.00 0.00 H new ATOM 0 HA THR A 8 -12.879 -5.431 -1.537 1.00 0.00 H new ATOM 0 HB THR A 8 -15.054 -7.294 -0.510 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.536 -5.919 -1.810 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.224 -5.211 0.315 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.620 -5.419 1.056 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.846 -4.243 -0.261 1.00 0.00 H new ATOM 123 N GLN A 9 -12.442 -8.095 0.441 1.00 0.00 N ATOM 124 CA GLN A 9 -11.655 -8.550 1.612 1.00 0.00 C ATOM 125 C GLN A 9 -10.770 -9.802 1.308 1.00 0.00 C ATOM 126 O GLN A 9 -10.935 -10.876 1.882 1.00 0.00 O ATOM 127 CB GLN A 9 -12.640 -8.718 2.812 1.00 0.00 C ATOM 128 CG GLN A 9 -13.796 -9.754 2.689 1.00 0.00 C ATOM 129 CD GLN A 9 -14.636 -9.902 3.959 1.00 0.00 C ATOM 130 OE1 GLN A 9 -15.653 -9.245 4.150 1.00 0.00 O ATOM 131 NE2 GLN A 9 -14.250 -10.769 4.866 1.00 0.00 N ATOM 0 H GLN A 9 -12.980 -8.838 -0.005 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.912 -7.799 1.881 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.050 -8.983 3.690 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -13.088 -7.744 3.011 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -14.448 -9.460 1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -13.374 -10.725 2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -13.405 -11.321 4.717 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.795 -10.891 5.720 1.00 0.00 H new ATOM 140 N GLY A 10 -9.621 -9.686 0.632 1.00 0.00 N ATOM 141 CA GLY A 10 -9.377 -8.640 -0.398 1.00 0.00 C ATOM 142 C GLY A 10 -7.940 -8.516 -0.954 1.00 0.00 C ATOM 143 O GLY A 10 -7.347 -7.460 -0.719 1.00 0.00 O ATOM 0 H GLY A 10 -8.827 -10.310 0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.048 -8.828 -1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.659 -7.676 0.026 1.00 0.00 H new ATOM 147 N PRO A 11 -7.369 -9.451 -1.771 1.00 0.00 N ATOM 148 CA PRO A 11 -6.071 -9.206 -2.474 1.00 0.00 C ATOM 149 C PRO A 11 -6.139 -8.299 -3.761 1.00 0.00 C ATOM 150 O PRO A 11 -5.474 -8.559 -4.769 1.00 0.00 O ATOM 151 CB PRO A 11 -5.622 -10.661 -2.733 1.00 0.00 C ATOM 152 CG PRO A 11 -6.912 -11.465 -2.914 1.00 0.00 C ATOM 153 CD PRO A 11 -7.888 -10.825 -1.926 1.00 0.00 C ATOM 0 HA PRO A 11 -5.370 -8.607 -1.892 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.993 -10.725 -3.621 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.035 -11.044 -1.898 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.281 -11.402 -3.938 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.758 -12.522 -2.695 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.908 -10.828 -2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.904 -11.358 -0.975 1.00 0.00 H new ATOM 161 N ASN A 12 -6.856 -7.161 -3.687 1.00 0.00 N ATOM 162 CA ASN A 12 -6.858 -6.105 -4.737 1.00 0.00 C ATOM 163 C ASN A 12 -5.660 -5.122 -4.489 1.00 0.00 C ATOM 164 O ASN A 12 -5.811 -4.015 -3.964 1.00 0.00 O ATOM 165 CB ASN A 12 -8.264 -5.441 -4.677 1.00 0.00 C ATOM 166 CG ASN A 12 -8.600 -4.517 -5.850 1.00 0.00 C ATOM 167 OD1 ASN A 12 -9.188 -4.918 -6.847 1.00 0.00 O ATOM 168 ND2 ASN A 12 -8.240 -3.260 -5.773 1.00 0.00 N ATOM 0 H ASN A 12 -7.457 -6.940 -2.893 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.703 -6.490 -5.745 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.017 -6.227 -4.627 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -8.339 -4.869 -3.752 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -8.450 -2.622 -6.540 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -7.750 -2.920 -4.946 1.00 0.00 H new ATOM 175 N GLU A 13 -4.456 -5.591 -4.840 1.00 0.00 N ATOM 176 CA GLU A 13 -3.178 -5.034 -4.295 1.00 0.00 C ATOM 177 C GLU A 13 -2.355 -4.048 -5.194 1.00 0.00 C ATOM 178 O GLU A 13 -1.397 -3.455 -4.684 1.00 0.00 O ATOM 179 CB GLU A 13 -2.350 -6.300 -3.908 1.00 0.00 C ATOM 180 CG GLU A 13 -1.824 -7.226 -5.043 1.00 0.00 C ATOM 181 CD GLU A 13 -0.982 -8.415 -4.573 1.00 0.00 C ATOM 182 OE1 GLU A 13 -0.373 -8.465 -3.504 1.00 0.00 O ATOM 183 OE2 GLU A 13 -0.968 -9.416 -5.496 1.00 0.00 O ATOM 0 H GLU A 13 -4.324 -6.357 -5.500 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.420 -4.368 -3.466 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.489 -5.967 -3.328 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.966 -6.907 -3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.677 -7.605 -5.606 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.227 -6.628 -5.732 1.00 0.00 H new ATOM 191 N SER A 14 -2.738 -3.817 -6.464 1.00 0.00 N ATOM 192 CA SER A 14 -2.199 -2.704 -7.295 1.00 0.00 C ATOM 193 C SER A 14 -2.433 -1.236 -6.756 1.00 0.00 C ATOM 194 O SER A 14 -1.509 -0.453 -6.991 1.00 0.00 O ATOM 195 CB SER A 14 -2.826 -2.854 -8.700 1.00 0.00 C ATOM 196 OG SER A 14 -2.208 -1.956 -9.623 1.00 0.00 O ATOM 0 H SER A 14 -3.428 -4.391 -6.949 1.00 0.00 H new ATOM 0 HA SER A 14 -1.114 -2.804 -7.283 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.710 -3.880 -9.049 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.896 -2.654 -8.650 1.00 0.00 H new ATOM 0 HG SER A 14 -2.615 -2.065 -10.508 1.00 0.00 H new ATOM 202 N PRO A 15 -3.534 -0.766 -6.082 1.00 0.00 N ATOM 203 CA PRO A 15 -3.579 0.596 -5.469 1.00 0.00 C ATOM 204 C PRO A 15 -2.663 0.780 -4.215 1.00 0.00 C ATOM 205 O PRO A 15 -1.826 1.688 -4.211 1.00 0.00 O ATOM 206 CB PRO A 15 -5.081 0.772 -5.166 1.00 0.00 C ATOM 207 CG PRO A 15 -5.579 -0.656 -4.940 1.00 0.00 C ATOM 208 CD PRO A 15 -4.832 -1.467 -5.996 1.00 0.00 C ATOM 0 HA PRO A 15 -3.176 1.362 -6.132 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.241 1.395 -4.286 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.603 1.251 -5.995 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.353 -1.005 -3.932 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.659 -0.729 -5.068 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.711 -2.508 -5.697 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.356 -1.468 -6.952 1.00 0.00 H new ATOM 216 N SER A 16 -2.822 -0.032 -3.146 1.00 0.00 N ATOM 217 CA SER A 16 -1.909 -0.007 -1.971 1.00 0.00 C ATOM 218 C SER A 16 -2.086 -1.292 -1.093 1.00 0.00 C ATOM 219 O SER A 16 -2.706 -1.282 -0.026 1.00 0.00 O ATOM 220 CB SER A 16 -2.134 1.283 -1.130 1.00 0.00 C ATOM 221 OG SER A 16 -1.598 2.423 -1.801 1.00 0.00 O ATOM 0 H SER A 16 -3.575 -0.716 -3.069 1.00 0.00 H new ATOM 0 HA SER A 16 -0.883 0.003 -2.338 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.200 1.427 -0.954 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.661 1.174 -0.154 1.00 0.00 H new ATOM 0 HG SER A 16 -1.281 2.160 -2.690 1.00 0.00 H new ATOM 227 N ALA A 17 -1.453 -2.396 -1.525 1.00 0.00 N ATOM 228 CA ALA A 17 -1.067 -3.519 -0.617 1.00 0.00 C ATOM 229 C ALA A 17 0.258 -4.213 -1.086 1.00 0.00 C ATOM 230 O ALA A 17 1.123 -4.453 -0.242 1.00 0.00 O ATOM 231 CB ALA A 17 -2.233 -4.523 -0.510 1.00 0.00 C ATOM 0 H ALA A 17 -1.192 -2.546 -2.499 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.867 -3.113 0.375 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.949 -5.341 0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.112 -4.019 -0.108 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.463 -4.920 -1.499 1.00 0.00 H new ATOM 237 N PHE A 18 0.482 -4.479 -2.396 1.00 0.00 N ATOM 238 CA PHE A 18 1.842 -4.799 -2.938 1.00 0.00 C ATOM 239 C PHE A 18 2.884 -3.627 -2.786 1.00 0.00 C ATOM 240 O PHE A 18 4.040 -3.875 -2.440 1.00 0.00 O ATOM 241 CB PHE A 18 1.644 -5.210 -4.426 1.00 0.00 C ATOM 242 CG PHE A 18 2.860 -5.921 -5.047 1.00 0.00 C ATOM 243 CD1 PHE A 18 2.994 -7.309 -4.942 1.00 0.00 C ATOM 244 CD2 PHE A 18 3.859 -5.182 -5.691 1.00 0.00 C ATOM 245 CE1 PHE A 18 4.118 -7.948 -5.462 1.00 0.00 C ATOM 246 CE2 PHE A 18 4.982 -5.823 -6.209 1.00 0.00 C ATOM 247 CZ PHE A 18 5.111 -7.204 -6.094 1.00 0.00 C ATOM 0 H PHE A 18 -0.254 -4.480 -3.102 1.00 0.00 H new ATOM 0 HA PHE A 18 2.279 -5.610 -2.355 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.777 -5.866 -4.499 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.419 -4.319 -5.012 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.223 -7.888 -4.456 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.759 -4.111 -5.787 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.219 -9.020 -5.375 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.753 -5.248 -6.700 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.983 -7.699 -6.496 1.00 0.00 H new ATOM 257 N LEU A 19 2.458 -2.366 -2.969 1.00 0.00 N ATOM 258 CA LEU A 19 3.183 -1.146 -2.499 1.00 0.00 C ATOM 259 C LEU A 19 3.684 -1.197 -1.006 1.00 0.00 C ATOM 260 O LEU A 19 4.829 -0.827 -0.743 1.00 0.00 O ATOM 261 CB LEU A 19 2.198 0.051 -2.708 1.00 0.00 C ATOM 262 CG LEU A 19 1.899 0.594 -4.136 1.00 0.00 C ATOM 263 CD1 LEU A 19 3.169 1.026 -4.889 1.00 0.00 C ATOM 264 CD2 LEU A 19 1.058 -0.343 -5.021 1.00 0.00 C ATOM 0 H LEU A 19 1.587 -2.149 -3.454 1.00 0.00 H new ATOM 0 HA LEU A 19 4.103 -1.050 -3.076 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.243 -0.239 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.579 0.886 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 19 1.286 1.475 -3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.898 1.395 -5.878 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.671 1.817 -4.332 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.839 0.172 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.902 0.120 -5.995 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.582 -1.290 -5.149 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.094 -0.524 -4.546 1.00 0.00 H new ATOM 276 N GLU A 20 2.872 -1.690 -0.046 1.00 0.00 N ATOM 277 CA GLU A 20 3.311 -1.961 1.345 1.00 0.00 C ATOM 278 C GLU A 20 4.241 -3.209 1.515 1.00 0.00 C ATOM 279 O GLU A 20 5.187 -3.118 2.299 1.00 0.00 O ATOM 280 CB GLU A 20 2.038 -2.113 2.223 1.00 0.00 C ATOM 281 CG GLU A 20 1.277 -0.792 2.503 1.00 0.00 C ATOM 282 CD GLU A 20 -0.017 -0.989 3.287 1.00 0.00 C ATOM 283 OE1 GLU A 20 -0.110 -0.868 4.504 1.00 0.00 O ATOM 284 OE2 GLU A 20 -1.062 -1.308 2.476 1.00 0.00 O ATOM 0 H GLU A 20 1.891 -1.913 -0.212 1.00 0.00 H new ATOM 0 HA GLU A 20 3.928 -1.118 1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.358 -2.810 1.734 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.322 -2.560 3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.929 -0.117 3.057 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.047 -0.306 1.555 1.00 0.00 H new ATOM 292 N ARG A 21 4.055 -4.334 0.788 1.00 0.00 N ATOM 293 CA ARG A 21 5.082 -5.415 0.674 1.00 0.00 C ATOM 294 C ARG A 21 6.500 -4.890 0.220 1.00 0.00 C ATOM 295 O ARG A 21 7.510 -5.230 0.843 1.00 0.00 O ATOM 296 CB ARG A 21 4.604 -6.507 -0.331 1.00 0.00 C ATOM 297 CG ARG A 21 3.265 -7.233 -0.031 1.00 0.00 C ATOM 298 CD ARG A 21 2.958 -8.365 -1.042 1.00 0.00 C ATOM 299 NE ARG A 21 1.499 -8.622 -1.237 1.00 0.00 N ATOM 300 CZ ARG A 21 0.702 -9.299 -0.412 1.00 0.00 C ATOM 301 NH1 ARG A 21 1.086 -9.774 0.744 1.00 0.00 N ATOM 302 NH2 ARG A 21 -0.530 -9.493 -0.785 1.00 0.00 N ATOM 0 H ARG A 21 3.200 -4.525 0.265 1.00 0.00 H new ATOM 0 HA ARG A 21 5.193 -5.830 1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.520 -6.043 -1.314 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.386 -7.263 -0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.301 -7.650 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.452 -6.507 -0.047 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.404 -8.111 -2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.436 -9.283 -0.701 1.00 0.00 H new ATOM 0 HE ARG A 21 1.073 -8.243 -2.083 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.046 -9.634 1.060 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.426 -10.285 1.330 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.854 -9.131 -1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.171 -10.007 -0.181 1.00 0.00 H new ATOM 316 N LEU A 22 6.559 -4.017 -0.809 1.00 0.00 N ATOM 317 CA LEU A 22 7.766 -3.251 -1.184 1.00 0.00 C ATOM 318 C LEU A 22 8.254 -2.245 -0.082 1.00 0.00 C ATOM 319 O LEU A 22 9.464 -2.173 0.136 1.00 0.00 O ATOM 320 CB LEU A 22 7.471 -2.489 -2.511 1.00 0.00 C ATOM 321 CG LEU A 22 7.183 -3.329 -3.787 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.765 -2.404 -4.943 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.390 -4.179 -4.224 1.00 0.00 C ATOM 0 H LEU A 22 5.758 -3.822 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 22 8.579 -3.966 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.613 -1.839 -2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.323 -1.843 -2.722 1.00 0.00 H new ATOM 0 HG LEU A 22 6.373 -4.014 -3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.565 -3.001 -5.833 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.865 -1.857 -4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.568 -1.698 -5.153 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.132 -4.744 -5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.236 -3.526 -4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.658 -4.869 -3.424 1.00 0.00 H new ATOM 335 N LYS A 23 7.370 -1.511 0.636 1.00 0.00 N ATOM 336 CA LYS A 23 7.779 -0.664 1.801 1.00 0.00 C ATOM 337 C LYS A 23 8.400 -1.453 3.004 1.00 0.00 C ATOM 338 O LYS A 23 9.361 -0.954 3.593 1.00 0.00 O ATOM 339 CB LYS A 23 6.531 0.137 2.275 1.00 0.00 C ATOM 340 CG LYS A 23 6.212 1.410 1.446 1.00 0.00 C ATOM 341 CD LYS A 23 6.680 2.742 2.078 1.00 0.00 C ATOM 342 CE LYS A 23 8.202 2.879 2.281 1.00 0.00 C ATOM 343 NZ LYS A 23 8.502 4.192 2.915 1.00 0.00 N ATOM 0 H LYS A 23 6.370 -1.483 0.436 1.00 0.00 H new ATOM 0 HA LYS A 23 8.579 -0.010 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.663 -0.522 2.248 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.678 0.427 3.315 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.674 1.310 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.135 1.460 1.287 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.339 3.563 1.447 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.190 2.858 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.570 2.067 2.909 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.716 2.800 1.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.216 4.063 3.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.866 4.849 2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.633 4.583 3.332 1.00 0.00 H new ATOM 357 N GLU A 24 7.904 -2.658 3.346 1.00 0.00 N ATOM 358 CA GLU A 24 8.561 -3.584 4.301 1.00 0.00 C ATOM 359 C GLU A 24 9.989 -4.042 3.839 1.00 0.00 C ATOM 360 O GLU A 24 10.933 -3.969 4.630 1.00 0.00 O ATOM 361 CB GLU A 24 7.628 -4.817 4.507 1.00 0.00 C ATOM 362 CG GLU A 24 6.288 -4.572 5.251 1.00 0.00 C ATOM 363 CD GLU A 24 6.426 -4.228 6.733 1.00 0.00 C ATOM 364 OE1 GLU A 24 6.534 -5.066 7.622 1.00 0.00 O ATOM 365 OE2 GLU A 24 6.415 -2.885 6.959 1.00 0.00 O ATOM 0 H GLU A 24 7.030 -3.023 2.967 1.00 0.00 H new ATOM 0 HA GLU A 24 8.713 -3.051 5.239 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.399 -5.236 3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.186 -5.576 5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.756 -3.761 4.753 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.669 -5.464 5.157 1.00 0.00 H new ATOM 373 N ALA A 25 10.156 -4.453 2.562 1.00 0.00 N ATOM 374 CA ALA A 25 11.477 -4.715 1.951 1.00 0.00 C ATOM 375 C ALA A 25 12.437 -3.473 1.922 1.00 0.00 C ATOM 376 O ALA A 25 13.556 -3.590 2.419 1.00 0.00 O ATOM 377 CB ALA A 25 11.200 -5.255 0.533 1.00 0.00 C ATOM 0 H ALA A 25 9.376 -4.613 1.925 1.00 0.00 H new ATOM 0 HA ALA A 25 12.016 -5.437 2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 25 12.145 -5.467 0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.612 -6.171 0.601 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.646 -4.510 -0.038 1.00 0.00 H new ATOM 383 N TYR A 26 12.018 -2.283 1.440 1.00 0.00 N ATOM 384 CA TYR A 26 12.801 -1.017 1.558 1.00 0.00 C ATOM 385 C TYR A 26 13.183 -0.612 3.030 1.00 0.00 C ATOM 386 O TYR A 26 14.305 -0.148 3.252 1.00 0.00 O ATOM 387 CB TYR A 26 11.983 0.139 0.899 1.00 0.00 C ATOM 388 CG TYR A 26 11.578 0.059 -0.595 1.00 0.00 C ATOM 389 CD1 TYR A 26 12.326 -0.647 -1.547 1.00 0.00 C ATOM 390 CD2 TYR A 26 10.408 0.713 -1.003 1.00 0.00 C ATOM 391 CE1 TYR A 26 11.892 -0.730 -2.868 1.00 0.00 C ATOM 392 CE2 TYR A 26 9.976 0.630 -2.324 1.00 0.00 C ATOM 393 CZ TYR A 26 10.714 -0.095 -3.253 1.00 0.00 C ATOM 394 OH TYR A 26 10.268 -0.195 -4.543 1.00 0.00 O ATOM 0 H TYR A 26 11.128 -2.165 0.956 1.00 0.00 H new ATOM 0 HA TYR A 26 13.748 -1.193 1.047 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.066 0.254 1.476 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.558 1.056 1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.246 -1.131 -1.254 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.837 1.286 -0.287 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.468 -1.286 -3.593 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.067 1.129 -2.627 1.00 0.00 H new ATOM 0 HH TYR A 26 9.432 0.307 -4.640 1.00 0.00 H new ATOM 404 N ARG A 27 12.301 -0.834 4.029 1.00 0.00 N ATOM 405 CA ARG A 27 12.631 -0.674 5.475 1.00 0.00 C ATOM 406 C ARG A 27 13.748 -1.652 6.020 1.00 0.00 C ATOM 407 O ARG A 27 14.444 -1.270 6.967 1.00 0.00 O ATOM 408 CB ARG A 27 11.285 -0.823 6.267 1.00 0.00 C ATOM 409 CG ARG A 27 11.007 0.295 7.316 1.00 0.00 C ATOM 410 CD ARG A 27 11.392 0.027 8.786 1.00 0.00 C ATOM 411 NE ARG A 27 12.854 -0.188 8.918 1.00 0.00 N ATOM 412 CZ ARG A 27 13.565 -0.143 10.035 1.00 0.00 C ATOM 413 NH1 ARG A 27 13.078 0.220 11.194 1.00 0.00 N ATOM 414 NH2 ARG A 27 14.818 -0.483 9.957 1.00 0.00 N ATOM 0 H ARG A 27 11.339 -1.129 3.863 1.00 0.00 H new ATOM 0 HA ARG A 27 13.078 0.310 5.619 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.462 -0.842 5.553 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.287 -1.786 6.777 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.533 1.193 6.993 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.941 0.521 7.287 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.087 0.870 9.406 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.857 -0.849 9.153 1.00 0.00 H new ATOM 0 HE ARG A 27 13.365 -0.392 8.059 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.097 0.489 11.273 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.679 0.233 12.018 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.214 -0.769 9.062 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.405 -0.464 10.791 1.00 0.00 H new ATOM 428 N ARG A 28 13.995 -2.853 5.442 1.00 0.00 N ATOM 429 CA ARG A 28 15.240 -3.638 5.663 1.00 0.00 C ATOM 430 C ARG A 28 16.583 -2.881 5.328 1.00 0.00 C ATOM 431 O ARG A 28 17.593 -3.117 6.001 1.00 0.00 O ATOM 432 CB ARG A 28 15.074 -4.928 4.797 1.00 0.00 C ATOM 433 CG ARG A 28 16.214 -5.983 4.757 1.00 0.00 C ATOM 434 CD ARG A 28 16.600 -6.663 6.086 1.00 0.00 C ATOM 435 NE ARG A 28 17.562 -5.799 6.821 1.00 0.00 N ATOM 436 CZ ARG A 28 18.210 -6.113 7.936 1.00 0.00 C ATOM 437 NH1 ARG A 28 18.124 -7.281 8.523 1.00 0.00 N ATOM 438 NH2 ARG A 28 18.973 -5.203 8.467 1.00 0.00 N ATOM 0 H ARG A 28 13.337 -3.307 4.808 1.00 0.00 H new ATOM 0 HA ARG A 28 15.346 -3.849 6.727 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.173 -5.436 5.140 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.890 -4.609 3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.927 -6.762 4.051 1.00 0.00 H new ATOM 0 HG3 ARG A 28 17.105 -5.501 4.354 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.710 -6.833 6.692 1.00 0.00 H new ATOM 0 HD3 ARG A 28 17.045 -7.639 5.892 1.00 0.00 H new ATOM 0 HE ARG A 28 17.741 -4.874 6.430 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.533 -8.010 8.124 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.648 -7.461 9.379 1.00 0.00 H new ATOM 0 HH21 ARG A 28 19.057 -4.287 8.026 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.488 -5.406 9.324 1.00 0.00 H new ATOM 452 N TYR A 29 16.596 -2.024 4.296 1.00 0.00 N ATOM 453 CA TYR A 29 17.829 -1.379 3.755 1.00 0.00 C ATOM 454 C TYR A 29 17.972 0.114 4.211 1.00 0.00 C ATOM 455 O TYR A 29 19.074 0.528 4.579 1.00 0.00 O ATOM 456 CB TYR A 29 17.787 -1.509 2.194 1.00 0.00 C ATOM 457 CG TYR A 29 17.604 -2.939 1.634 1.00 0.00 C ATOM 458 CD1 TYR A 29 18.561 -3.932 1.870 1.00 0.00 C ATOM 459 CD2 TYR A 29 16.377 -3.294 1.063 1.00 0.00 C ATOM 460 CE1 TYR A 29 18.276 -5.264 1.575 1.00 0.00 C ATOM 461 CE2 TYR A 29 16.094 -4.625 0.769 1.00 0.00 C ATOM 462 CZ TYR A 29 17.043 -5.610 1.028 1.00 0.00 C ATOM 463 OH TYR A 29 16.753 -6.926 0.792 1.00 0.00 O ATOM 0 H TYR A 29 15.748 -1.748 3.800 1.00 0.00 H new ATOM 0 HA TYR A 29 18.709 -1.885 4.152 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.973 -0.888 1.820 1.00 0.00 H new ATOM 0 HB3 TYR A 29 18.713 -1.099 1.791 1.00 0.00 H new ATOM 0 HD1 TYR A 29 19.523 -3.666 2.282 1.00 0.00 H new ATOM 0 HD2 TYR A 29 15.644 -2.530 0.849 1.00 0.00 H new ATOM 0 HE1 TYR A 29 19.013 -6.029 1.771 1.00 0.00 H new ATOM 0 HE2 TYR A 29 15.140 -4.893 0.341 1.00 0.00 H new ATOM 0 HH TYR A 29 15.854 -6.999 0.410 1.00 0.00 H new ATOM 473 N THR A 30 16.892 0.921 4.178 1.00 0.00 N ATOM 474 CA THR A 30 16.872 2.319 4.694 1.00 0.00 C ATOM 475 C THR A 30 15.885 2.397 5.917 1.00 0.00 C ATOM 476 O THR A 30 14.759 1.906 5.781 1.00 0.00 O ATOM 477 CB THR A 30 16.409 3.261 3.545 1.00 0.00 C ATOM 478 OG1 THR A 30 17.294 3.142 2.437 1.00 0.00 O ATOM 479 CG2 THR A 30 16.395 4.750 3.909 1.00 0.00 C ATOM 0 H THR A 30 15.997 0.624 3.790 1.00 0.00 H new ATOM 0 HA THR A 30 17.863 2.627 5.028 1.00 0.00 H new ATOM 0 HB THR A 30 15.390 2.945 3.324 1.00 0.00 H new ATOM 0 HG1 THR A 30 16.997 3.736 1.716 1.00 0.00 H new ATOM 0 HG21 THR A 30 16.060 5.331 3.050 1.00 0.00 H new ATOM 0 HG22 THR A 30 15.715 4.914 4.745 1.00 0.00 H new ATOM 0 HG23 THR A 30 17.400 5.065 4.191 1.00 0.00 H new ATOM 487 N PRO A 31 16.171 3.052 7.083 1.00 0.00 N ATOM 488 CA PRO A 31 15.212 3.139 8.234 1.00 0.00 C ATOM 489 C PRO A 31 13.727 3.567 7.959 1.00 0.00 C ATOM 490 O PRO A 31 12.808 3.033 8.582 1.00 0.00 O ATOM 491 CB PRO A 31 15.936 4.133 9.166 1.00 0.00 C ATOM 492 CG PRO A 31 17.423 3.945 8.866 1.00 0.00 C ATOM 493 CD PRO A 31 17.473 3.684 7.360 1.00 0.00 C ATOM 0 HA PRO A 31 15.023 2.140 8.627 1.00 0.00 H new ATOM 0 HB2 PRO A 31 15.621 5.158 8.971 1.00 0.00 H new ATOM 0 HB3 PRO A 31 15.715 3.925 10.213 1.00 0.00 H new ATOM 0 HG2 PRO A 31 17.999 4.830 9.136 1.00 0.00 H new ATOM 0 HG3 PRO A 31 17.840 3.110 9.429 1.00 0.00 H new ATOM 0 HD2 PRO A 31 17.600 4.608 6.796 1.00 0.00 H new ATOM 0 HD3 PRO A 31 18.303 3.030 7.092 1.00 0.00 H new ATOM 501 N TYR A 32 13.501 4.478 7.000 1.00 0.00 N ATOM 502 CA TYR A 32 12.147 4.832 6.489 1.00 0.00 C ATOM 503 C TYR A 32 11.723 4.055 5.193 1.00 0.00 C ATOM 504 O TYR A 32 10.715 4.352 4.546 1.00 0.00 O ATOM 505 CB TYR A 32 12.140 6.381 6.279 1.00 0.00 C ATOM 506 CG TYR A 32 13.174 7.031 5.327 1.00 0.00 C ATOM 507 CD1 TYR A 32 12.960 7.054 3.945 1.00 0.00 C ATOM 508 CD2 TYR A 32 14.341 7.604 5.848 1.00 0.00 C ATOM 509 CE1 TYR A 32 13.905 7.626 3.095 1.00 0.00 C ATOM 510 CE2 TYR A 32 15.283 8.178 4.998 1.00 0.00 C ATOM 511 CZ TYR A 32 15.065 8.187 3.624 1.00 0.00 C ATOM 512 OH TYR A 32 16.006 8.732 2.794 1.00 0.00 O ATOM 513 OXT TYR A 32 12.530 2.994 4.860 1.00 0.00 O ATOM 0 H TYR A 32 14.252 4.999 6.547 1.00 0.00 H new ATOM 0 HA TYR A 32 11.397 4.527 7.219 1.00 0.00 H new ATOM 0 HB2 TYR A 32 11.148 6.656 5.920 1.00 0.00 H new ATOM 0 HB3 TYR A 32 12.264 6.843 7.258 1.00 0.00 H new ATOM 0 HD1 TYR A 32 12.057 6.626 3.534 1.00 0.00 H new ATOM 0 HD2 TYR A 32 14.511 7.601 6.914 1.00 0.00 H new ATOM 0 HE1 TYR A 32 13.738 7.634 2.028 1.00 0.00 H new ATOM 0 HE2 TYR A 32 16.182 8.616 5.405 1.00 0.00 H new ATOM 0 HH TYR A 32 16.751 9.080 3.328 1.00 0.00 H new TER 523 TYR A 32