USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=10 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 Set 1.1: A 5 LYS NZ :NH3+ 153:sc= 2.4 (180deg=1.24) USER MOD Set 1.2: A 12 ASN : amide:sc= 0.978 K(o=3.4,f=-9.5!) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 152:sc= 2.25 (180deg=0.809) USER MOD Single : A 8 THR OG1 : rot 180:sc=0.000586 USER MOD Single : A 9 GLN : amide:sc= 0.125 K(o=0.13,f=-1.5) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0782 USER MOD Single : A 16 SER OG : rot 24:sc= 1.18 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -91:sc= 1.26 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -18.551 -17.469 -2.331 1.00 0.00 N ATOM 2 CA CYS A 1 -17.384 -16.799 -1.714 1.00 0.00 C ATOM 3 C CYS A 1 -17.710 -16.385 -0.245 1.00 0.00 C ATOM 4 O CYS A 1 -18.482 -15.454 0.005 1.00 0.00 O ATOM 5 CB CYS A 1 -17.023 -15.596 -2.612 1.00 0.00 C ATOM 6 SG CYS A 1 -15.529 -14.752 -1.989 1.00 0.00 S ATOM 0 H1 CYS A 1 -18.320 -17.739 -3.308 1.00 0.00 H new ATOM 0 H2 CYS A 1 -18.792 -18.320 -1.784 1.00 0.00 H new ATOM 0 H3 CYS A 1 -19.363 -16.819 -2.334 1.00 0.00 H new ATOM 0 HA CYS A 1 -16.524 -17.466 -1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -16.855 -15.936 -3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -17.857 -14.895 -2.642 1.00 0.00 H new ATOM 0 HG CYS A 1 -15.245 -13.746 -2.762 1.00 0.00 H new ATOM 13 N ALA A 2 -17.086 -17.063 0.737 1.00 0.00 N ATOM 14 CA ALA A 2 -17.349 -16.812 2.187 1.00 0.00 C ATOM 15 C ALA A 2 -16.824 -15.459 2.791 1.00 0.00 C ATOM 16 O ALA A 2 -17.354 -15.023 3.816 1.00 0.00 O ATOM 17 CB ALA A 2 -16.707 -18.009 2.919 1.00 0.00 C ATOM 0 H ALA A 2 -16.394 -17.792 0.563 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.427 -16.715 2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.856 -17.901 3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.171 -18.935 2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -15.639 -18.038 2.702 1.00 0.00 H new ATOM 23 N LYS A 3 -15.811 -14.797 2.195 1.00 0.00 N ATOM 24 CA LYS A 3 -15.400 -13.426 2.584 1.00 0.00 C ATOM 25 C LYS A 3 -14.781 -12.725 1.327 1.00 0.00 C ATOM 26 O LYS A 3 -13.732 -13.138 0.811 1.00 0.00 O ATOM 27 CB LYS A 3 -14.442 -13.458 3.827 1.00 0.00 C ATOM 28 CG LYS A 3 -12.937 -13.825 3.690 1.00 0.00 C ATOM 29 CD LYS A 3 -12.627 -15.304 3.338 1.00 0.00 C ATOM 30 CE LYS A 3 -11.376 -15.505 2.460 1.00 0.00 C ATOM 31 NZ LYS A 3 -11.663 -15.102 1.052 1.00 0.00 N ATOM 0 H LYS A 3 -15.256 -15.192 1.435 1.00 0.00 H new ATOM 0 HA LYS A 3 -16.260 -12.839 2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.486 -12.470 4.285 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.874 -14.159 4.541 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.497 -13.189 2.922 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.438 -13.583 4.628 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.499 -15.865 4.264 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -13.488 -15.730 2.823 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.548 -14.915 2.853 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.065 -16.549 2.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.784 -14.785 0.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.051 -15.914 0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.355 -14.325 1.047 1.00 0.00 H new ATOM 45 N VAL A 4 -15.433 -11.657 0.826 1.00 0.00 N ATOM 46 CA VAL A 4 -14.956 -10.897 -0.380 1.00 0.00 C ATOM 47 C VAL A 4 -14.025 -9.670 -0.006 1.00 0.00 C ATOM 48 O VAL A 4 -14.158 -8.556 -0.517 1.00 0.00 O ATOM 49 CB VAL A 4 -16.250 -10.536 -1.206 1.00 0.00 C ATOM 50 CG1 VAL A 4 -17.203 -9.483 -0.585 1.00 0.00 C ATOM 51 CG2 VAL A 4 -15.924 -10.115 -2.656 1.00 0.00 C ATOM 0 H VAL A 4 -16.295 -11.289 1.229 1.00 0.00 H new ATOM 0 HA VAL A 4 -14.291 -11.498 -1.001 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.794 -11.480 -1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.052 -9.324 -1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -17.560 -9.840 0.381 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -16.668 -8.543 -0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.848 -9.877 -3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -15.277 -9.238 -2.643 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -15.416 -10.933 -3.167 1.00 0.00 H new ATOM 61 N LYS A 5 -13.006 -9.913 0.838 1.00 0.00 N ATOM 62 CA LYS A 5 -11.884 -8.969 1.097 1.00 0.00 C ATOM 63 C LYS A 5 -10.732 -9.858 1.660 1.00 0.00 C ATOM 64 O LYS A 5 -10.485 -9.915 2.869 1.00 0.00 O ATOM 65 CB LYS A 5 -12.357 -7.830 2.051 1.00 0.00 C ATOM 66 CG LYS A 5 -11.302 -6.799 2.530 1.00 0.00 C ATOM 67 CD LYS A 5 -10.570 -6.034 1.405 1.00 0.00 C ATOM 68 CE LYS A 5 -9.680 -4.905 1.959 1.00 0.00 C ATOM 69 NZ LYS A 5 -8.966 -4.241 0.839 1.00 0.00 N ATOM 0 H LYS A 5 -12.930 -10.780 1.370 1.00 0.00 H new ATOM 0 HA LYS A 5 -11.530 -8.443 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -13.155 -7.283 1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -12.796 -8.294 2.934 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.794 -6.075 3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.560 -7.318 3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.958 -6.730 0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.303 -5.613 0.717 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.289 -4.179 2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.962 -5.310 2.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.750 -3.258 1.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.081 -4.750 0.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.567 -4.250 -0.010 1.00 0.00 H new ATOM 83 N GLY A 6 -10.105 -10.654 0.777 1.00 0.00 N ATOM 84 CA GLY A 6 -9.408 -11.880 1.230 1.00 0.00 C ATOM 85 C GLY A 6 -8.895 -12.783 0.098 1.00 0.00 C ATOM 86 O GLY A 6 -9.408 -13.892 -0.082 1.00 0.00 O ATOM 0 H GLY A 6 -10.063 -10.482 -0.228 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.564 -11.591 1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -10.088 -12.457 1.857 1.00 0.00 H new ATOM 90 N ILE A 7 -7.876 -12.310 -0.628 1.00 0.00 N ATOM 91 CA ILE A 7 -7.164 -13.100 -1.680 1.00 0.00 C ATOM 92 C ILE A 7 -5.708 -13.337 -1.147 1.00 0.00 C ATOM 93 O ILE A 7 -5.046 -12.420 -0.646 1.00 0.00 O ATOM 94 CB ILE A 7 -7.204 -12.333 -3.057 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.648 -12.053 -3.589 1.00 0.00 C ATOM 96 CG2 ILE A 7 -6.436 -13.098 -4.169 1.00 0.00 C ATOM 97 CD1 ILE A 7 -9.612 -13.247 -3.753 1.00 0.00 C ATOM 0 H ILE A 7 -7.508 -11.365 -0.514 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.640 -14.062 -1.869 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.723 -11.379 -2.839 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.118 -11.337 -2.915 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.556 -11.564 -4.559 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.489 -12.535 -5.101 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.393 -13.217 -3.875 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.887 -14.080 -4.313 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.571 -12.891 -4.130 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.188 -13.963 -4.457 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.759 -13.732 -2.788 1.00 0.00 H new ATOM 109 N THR A 8 -5.204 -14.577 -1.285 1.00 0.00 N ATOM 110 CA THR A 8 -3.969 -15.070 -0.583 1.00 0.00 C ATOM 111 C THR A 8 -2.649 -14.230 -0.782 1.00 0.00 C ATOM 112 O THR A 8 -1.806 -14.241 0.121 1.00 0.00 O ATOM 113 CB THR A 8 -3.767 -16.551 -1.060 1.00 0.00 C ATOM 114 OG1 THR A 8 -4.956 -17.317 -0.873 1.00 0.00 O ATOM 115 CG2 THR A 8 -2.691 -17.330 -0.281 1.00 0.00 C ATOM 0 H THR A 8 -5.632 -15.281 -1.886 1.00 0.00 H new ATOM 0 HA THR A 8 -4.141 -14.970 0.489 1.00 0.00 H new ATOM 0 HB THR A 8 -3.475 -16.441 -2.104 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.805 -18.236 -1.179 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.618 -18.343 -0.676 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.729 -16.828 -0.388 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.963 -17.371 0.774 1.00 0.00 H new ATOM 123 N GLN A 9 -2.459 -13.500 -1.902 1.00 0.00 N ATOM 124 CA GLN A 9 -1.412 -12.450 -2.003 1.00 0.00 C ATOM 125 C GLN A 9 -1.992 -11.177 -2.708 1.00 0.00 C ATOM 126 O GLN A 9 -1.328 -10.564 -3.553 1.00 0.00 O ATOM 127 CB GLN A 9 -0.172 -13.072 -2.731 1.00 0.00 C ATOM 128 CG GLN A 9 0.826 -13.857 -1.840 1.00 0.00 C ATOM 129 CD GLN A 9 1.477 -13.036 -0.716 1.00 0.00 C ATOM 130 OE1 GLN A 9 2.318 -12.168 -0.940 1.00 0.00 O ATOM 131 NE2 GLN A 9 1.068 -13.245 0.513 1.00 0.00 N ATOM 0 H GLN A 9 -3.014 -13.615 -2.750 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.083 -12.112 -1.020 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.534 -13.742 -3.511 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.372 -12.268 -3.228 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.304 -14.704 -1.395 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.613 -14.265 -2.474 1.00 0.00 H new ATOM 0 HE21 GLN A 9 0.370 -13.964 0.703 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.448 -12.688 1.279 1.00 0.00 H new ATOM 140 N GLY A 10 -3.210 -10.736 -2.325 1.00 0.00 N ATOM 141 CA GLY A 10 -3.963 -9.747 -3.122 1.00 0.00 C ATOM 142 C GLY A 10 -5.265 -9.093 -2.567 1.00 0.00 C ATOM 143 O GLY A 10 -6.164 -8.929 -3.399 1.00 0.00 O ATOM 0 H GLY A 10 -3.687 -11.046 -1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.274 -8.936 -3.358 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.224 -10.228 -4.064 1.00 0.00 H new ATOM 147 N PRO A 11 -5.459 -8.654 -1.284 1.00 0.00 N ATOM 148 CA PRO A 11 -6.740 -8.028 -0.822 1.00 0.00 C ATOM 149 C PRO A 11 -6.941 -6.532 -1.270 1.00 0.00 C ATOM 150 O PRO A 11 -6.930 -5.601 -0.457 1.00 0.00 O ATOM 151 CB PRO A 11 -6.621 -8.230 0.706 1.00 0.00 C ATOM 152 CG PRO A 11 -5.118 -8.138 0.991 1.00 0.00 C ATOM 153 CD PRO A 11 -4.499 -8.890 -0.186 1.00 0.00 C ATOM 0 HA PRO A 11 -7.632 -8.474 -1.261 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.176 -7.466 1.251 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.024 -9.196 1.011 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.778 -7.103 1.033 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.859 -8.598 1.945 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.507 -8.509 -0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.388 -9.953 0.029 1.00 0.00 H new ATOM 161 N ASN A 12 -7.144 -6.327 -2.587 1.00 0.00 N ATOM 162 CA ASN A 12 -7.051 -5.001 -3.293 1.00 0.00 C ATOM 163 C ASN A 12 -5.597 -4.408 -3.179 1.00 0.00 C ATOM 164 O ASN A 12 -5.319 -3.525 -2.359 1.00 0.00 O ATOM 165 CB ASN A 12 -8.110 -3.966 -2.789 1.00 0.00 C ATOM 166 CG ASN A 12 -9.585 -4.381 -2.730 1.00 0.00 C ATOM 167 OD1 ASN A 12 -10.191 -4.420 -1.662 1.00 0.00 O ATOM 168 ND2 ASN A 12 -10.219 -4.668 -3.841 1.00 0.00 N ATOM 0 H ASN A 12 -7.385 -7.090 -3.220 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.275 -5.192 -4.342 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -7.815 -3.655 -1.787 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -8.041 -3.086 -3.429 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.207 -4.921 -3.814 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -9.725 -4.638 -4.733 1.00 0.00 H new ATOM 175 N GLU A 13 -4.660 -4.905 -4.008 1.00 0.00 N ATOM 176 CA GLU A 13 -3.204 -4.596 -3.837 1.00 0.00 C ATOM 177 C GLU A 13 -2.623 -3.369 -4.615 1.00 0.00 C ATOM 178 O GLU A 13 -1.598 -2.835 -4.174 1.00 0.00 O ATOM 179 CB GLU A 13 -2.442 -5.906 -4.188 1.00 0.00 C ATOM 180 CG GLU A 13 -2.430 -6.406 -5.662 1.00 0.00 C ATOM 181 CD GLU A 13 -1.580 -7.651 -5.929 1.00 0.00 C ATOM 182 OE1 GLU A 13 -0.763 -8.124 -5.143 1.00 0.00 O ATOM 183 OE2 GLU A 13 -1.827 -8.176 -7.160 1.00 0.00 O ATOM 0 H GLU A 13 -4.868 -5.516 -4.798 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.068 -4.270 -2.806 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.405 -5.776 -3.877 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.861 -6.704 -3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -3.456 -6.616 -5.964 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.069 -5.598 -6.298 1.00 0.00 H new ATOM 191 N SER A 14 -3.251 -2.909 -5.713 1.00 0.00 N ATOM 192 CA SER A 14 -2.909 -1.622 -6.378 1.00 0.00 C ATOM 193 C SER A 14 -3.094 -0.323 -5.497 1.00 0.00 C ATOM 194 O SER A 14 -2.181 0.502 -5.606 1.00 0.00 O ATOM 195 CB SER A 14 -3.736 -1.559 -7.691 1.00 0.00 C ATOM 196 OG SER A 14 -5.150 -1.651 -7.496 1.00 0.00 O ATOM 0 H SER A 14 -4.011 -3.413 -6.170 1.00 0.00 H new ATOM 0 HA SER A 14 -1.836 -1.619 -6.572 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.511 -0.624 -8.205 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.417 -2.369 -8.348 1.00 0.00 H new ATOM 0 HG SER A 14 -5.604 -1.603 -8.363 1.00 0.00 H new ATOM 202 N PRO A 15 -4.109 -0.061 -4.607 1.00 0.00 N ATOM 203 CA PRO A 15 -4.059 1.091 -3.660 1.00 0.00 C ATOM 204 C PRO A 15 -2.942 0.992 -2.564 1.00 0.00 C ATOM 205 O PRO A 15 -2.149 1.934 -2.459 1.00 0.00 O ATOM 206 CB PRO A 15 -5.499 1.132 -3.100 1.00 0.00 C ATOM 207 CG PRO A 15 -6.052 -0.282 -3.276 1.00 0.00 C ATOM 208 CD PRO A 15 -5.399 -0.778 -4.566 1.00 0.00 C ATOM 0 HA PRO A 15 -3.768 2.020 -4.150 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.503 1.426 -2.050 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.107 1.860 -3.637 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.796 -0.919 -2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.139 -0.278 -3.355 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.256 -1.858 -4.552 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.012 -0.549 -5.438 1.00 0.00 H new ATOM 216 N SER A 16 -2.857 -0.090 -1.754 1.00 0.00 N ATOM 217 CA SER A 16 -1.731 -0.314 -0.803 1.00 0.00 C ATOM 218 C SER A 16 -1.798 -1.754 -0.186 1.00 0.00 C ATOM 219 O SER A 16 -2.262 -1.960 0.938 1.00 0.00 O ATOM 220 CB SER A 16 -1.730 0.765 0.320 1.00 0.00 C ATOM 221 OG SER A 16 -1.195 1.996 -0.162 1.00 0.00 O ATOM 0 H SER A 16 -3.559 -0.830 -1.737 1.00 0.00 H new ATOM 0 HA SER A 16 -0.798 -0.226 -1.360 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.746 0.922 0.681 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.141 0.414 1.167 1.00 0.00 H new ATOM 0 HG SER A 16 -1.301 2.040 -1.135 1.00 0.00 H new ATOM 227 N ALA A 17 -1.250 -2.752 -0.904 1.00 0.00 N ATOM 228 CA ALA A 17 -0.806 -4.046 -0.288 1.00 0.00 C ATOM 229 C ALA A 17 0.422 -4.673 -1.035 1.00 0.00 C ATOM 230 O ALA A 17 1.297 -5.240 -0.372 1.00 0.00 O ATOM 231 CB ALA A 17 -1.982 -5.049 -0.249 1.00 0.00 C ATOM 0 H ALA A 17 -1.098 -2.701 -1.911 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.483 -3.826 0.730 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.648 -5.984 0.200 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.796 -4.632 0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.332 -5.239 -1.264 1.00 0.00 H new ATOM 237 N PHE A 18 0.535 -4.609 -2.385 1.00 0.00 N ATOM 238 CA PHE A 18 1.846 -4.812 -3.086 1.00 0.00 C ATOM 239 C PHE A 18 2.839 -3.615 -2.883 1.00 0.00 C ATOM 240 O PHE A 18 4.013 -3.850 -2.590 1.00 0.00 O ATOM 241 CB PHE A 18 1.557 -5.088 -4.590 1.00 0.00 C ATOM 242 CG PHE A 18 2.759 -5.705 -5.330 1.00 0.00 C ATOM 243 CD1 PHE A 18 2.979 -7.087 -5.280 1.00 0.00 C ATOM 244 CD2 PHE A 18 3.675 -4.890 -6.003 1.00 0.00 C ATOM 245 CE1 PHE A 18 4.106 -7.642 -5.882 1.00 0.00 C ATOM 246 CE2 PHE A 18 4.801 -5.446 -6.605 1.00 0.00 C ATOM 247 CZ PHE A 18 5.016 -6.821 -6.543 1.00 0.00 C ATOM 0 H PHE A 18 -0.249 -4.422 -3.010 1.00 0.00 H new ATOM 0 HA PHE A 18 2.353 -5.670 -2.646 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.703 -5.760 -4.673 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.277 -4.154 -5.078 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.271 -7.726 -4.772 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.508 -3.824 -6.056 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.274 -8.708 -5.836 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.507 -4.811 -7.120 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.890 -7.251 -7.009 1.00 0.00 H new ATOM 257 N LEU A 19 2.364 -2.357 -2.955 1.00 0.00 N ATOM 258 CA LEU A 19 3.105 -1.157 -2.462 1.00 0.00 C ATOM 259 C LEU A 19 3.616 -1.293 -0.979 1.00 0.00 C ATOM 260 O LEU A 19 4.791 -1.032 -0.732 1.00 0.00 O ATOM 261 CB LEU A 19 2.156 0.073 -2.621 1.00 0.00 C ATOM 262 CG LEU A 19 1.991 0.689 -4.040 1.00 0.00 C ATOM 263 CD1 LEU A 19 1.145 -0.171 -5.001 1.00 0.00 C ATOM 264 CD2 LEU A 19 1.335 2.078 -3.938 1.00 0.00 C ATOM 0 H LEU A 19 1.453 -2.133 -3.356 1.00 0.00 H new ATOM 0 HA LEU A 19 4.012 -1.038 -3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.168 -0.220 -2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.513 0.859 -1.955 1.00 0.00 H new ATOM 0 HG LEU A 19 2.998 0.749 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.076 0.326 -5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.615 -1.146 -5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.145 -0.301 -4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.223 2.502 -4.936 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.354 1.984 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.962 2.733 -3.334 1.00 0.00 H new ATOM 276 N GLU A 20 2.793 -1.754 -0.015 1.00 0.00 N ATOM 277 CA GLU A 20 3.236 -2.091 1.363 1.00 0.00 C ATOM 278 C GLU A 20 4.245 -3.281 1.488 1.00 0.00 C ATOM 279 O GLU A 20 5.200 -3.141 2.256 1.00 0.00 O ATOM 280 CB GLU A 20 1.940 -2.377 2.178 1.00 0.00 C ATOM 281 CG GLU A 20 1.165 -1.123 2.655 1.00 0.00 C ATOM 282 CD GLU A 20 -0.143 -1.407 3.400 1.00 0.00 C ATOM 283 OE1 GLU A 20 -0.550 -2.524 3.709 1.00 0.00 O ATOM 284 OE2 GLU A 20 -0.822 -0.262 3.678 1.00 0.00 O ATOM 0 H GLU A 20 1.796 -1.905 -0.167 1.00 0.00 H new ATOM 0 HA GLU A 20 3.808 -1.246 1.745 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.273 -2.985 1.566 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.204 -2.974 3.051 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.816 -0.540 3.306 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.942 -0.502 1.788 1.00 0.00 H new ATOM 292 N ARG A 21 4.111 -4.399 0.740 1.00 0.00 N ATOM 293 CA ARG A 21 5.192 -5.418 0.600 1.00 0.00 C ATOM 294 C ARG A 21 6.565 -4.845 0.078 1.00 0.00 C ATOM 295 O ARG A 21 7.612 -5.244 0.595 1.00 0.00 O ATOM 296 CB ARG A 21 4.668 -6.554 -0.325 1.00 0.00 C ATOM 297 CG ARG A 21 3.819 -7.611 0.432 1.00 0.00 C ATOM 298 CD ARG A 21 3.120 -8.648 -0.466 1.00 0.00 C ATOM 299 NE ARG A 21 1.918 -8.026 -1.078 1.00 0.00 N ATOM 300 CZ ARG A 21 1.132 -8.596 -1.985 1.00 0.00 C ATOM 301 NH1 ARG A 21 1.297 -9.805 -2.448 1.00 0.00 N ATOM 302 NH2 ARG A 21 0.136 -7.911 -2.448 1.00 0.00 N ATOM 0 H ARG A 21 3.263 -4.625 0.219 1.00 0.00 H new ATOM 0 HA ARG A 21 5.420 -5.797 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.067 -6.117 -1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.516 -7.049 -0.799 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.464 -8.138 1.135 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.062 -7.093 1.021 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.802 -8.994 -1.243 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.835 -9.522 0.120 1.00 0.00 H new ATOM 0 HE ARG A 21 1.676 -7.082 -0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.071 -10.378 -2.113 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.652 -10.177 -3.145 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.028 -6.961 -2.116 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.485 -8.322 -3.145 1.00 0.00 H new ATOM 316 N LEU A 22 6.572 -3.873 -0.857 1.00 0.00 N ATOM 317 CA LEU A 22 7.766 -3.069 -1.196 1.00 0.00 C ATOM 318 C LEU A 22 8.228 -2.100 -0.046 1.00 0.00 C ATOM 319 O LEU A 22 9.440 -1.991 0.156 1.00 0.00 O ATOM 320 CB LEU A 22 7.469 -2.264 -2.498 1.00 0.00 C ATOM 321 CG LEU A 22 7.188 -3.067 -3.800 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.735 -2.122 -4.926 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.406 -3.880 -4.273 1.00 0.00 C ATOM 0 H LEU A 22 5.746 -3.622 -1.401 1.00 0.00 H new ATOM 0 HA LEU A 22 8.595 -3.762 -1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.607 -1.624 -2.307 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.318 -1.607 -2.687 1.00 0.00 H new ATOM 0 HG LEU A 22 6.393 -3.774 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.542 -2.699 -5.830 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.823 -1.606 -4.624 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.518 -1.389 -5.123 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.151 -4.420 -5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.239 -3.205 -4.471 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.692 -4.591 -3.498 1.00 0.00 H new ATOM 335 N LYS A 23 7.336 -1.424 0.723 1.00 0.00 N ATOM 336 CA LYS A 23 7.761 -0.547 1.863 1.00 0.00 C ATOM 337 C LYS A 23 8.456 -1.310 3.041 1.00 0.00 C ATOM 338 O LYS A 23 9.453 -0.804 3.559 1.00 0.00 O ATOM 339 CB LYS A 23 6.526 0.220 2.427 1.00 0.00 C ATOM 340 CG LYS A 23 5.848 1.282 1.524 1.00 0.00 C ATOM 341 CD LYS A 23 6.730 2.507 1.188 1.00 0.00 C ATOM 342 CE LYS A 23 6.053 3.557 0.284 1.00 0.00 C ATOM 343 NZ LYS A 23 5.040 4.351 1.034 1.00 0.00 N ATOM 0 H LYS A 23 6.326 -1.463 0.583 1.00 0.00 H new ATOM 0 HA LYS A 23 8.503 0.135 1.447 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.771 -0.518 2.697 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.833 0.714 3.349 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.543 0.805 0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.940 1.630 2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.031 2.988 2.119 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.641 2.160 0.700 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.809 4.226 -0.128 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.575 3.059 -0.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.604 5.048 0.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.306 3.715 1.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.502 4.846 1.824 1.00 0.00 H new ATOM 357 N GLU A 24 7.965 -2.493 3.461 1.00 0.00 N ATOM 358 CA GLU A 24 8.660 -3.360 4.445 1.00 0.00 C ATOM 359 C GLU A 24 9.977 -4.024 3.904 1.00 0.00 C ATOM 360 O GLU A 24 10.936 -4.131 4.671 1.00 0.00 O ATOM 361 CB GLU A 24 7.642 -4.407 4.991 1.00 0.00 C ATOM 362 CG GLU A 24 6.956 -5.423 4.036 1.00 0.00 C ATOM 363 CD GLU A 24 7.663 -6.740 3.715 1.00 0.00 C ATOM 364 OE1 GLU A 24 8.754 -7.083 4.162 1.00 0.00 O ATOM 365 OE2 GLU A 24 6.926 -7.509 2.866 1.00 0.00 O ATOM 0 H GLU A 24 7.079 -2.877 3.132 1.00 0.00 H new ATOM 0 HA GLU A 24 9.011 -2.727 5.260 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.158 -4.986 5.757 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.849 -3.852 5.491 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.983 -5.668 4.462 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.770 -4.912 3.091 1.00 0.00 H new ATOM 373 N ALA A 25 10.073 -4.423 2.615 1.00 0.00 N ATOM 374 CA ALA A 25 11.349 -4.814 1.970 1.00 0.00 C ATOM 375 C ALA A 25 12.435 -3.676 1.931 1.00 0.00 C ATOM 376 O ALA A 25 13.558 -3.893 2.400 1.00 0.00 O ATOM 377 CB ALA A 25 10.978 -5.304 0.555 1.00 0.00 C ATOM 0 H ALA A 25 9.268 -4.483 1.992 1.00 0.00 H new ATOM 0 HA ALA A 25 11.828 -5.594 2.561 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.882 -5.608 0.027 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.299 -6.153 0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.491 -4.498 0.007 1.00 0.00 H new ATOM 383 N TYR A 26 12.093 -2.465 1.442 1.00 0.00 N ATOM 384 CA TYR A 26 12.977 -1.275 1.500 1.00 0.00 C ATOM 385 C TYR A 26 13.157 -0.610 2.917 1.00 0.00 C ATOM 386 O TYR A 26 14.009 0.271 3.053 1.00 0.00 O ATOM 387 CB TYR A 26 12.404 -0.229 0.491 1.00 0.00 C ATOM 388 CG TYR A 26 12.541 -0.556 -1.013 1.00 0.00 C ATOM 389 CD1 TYR A 26 13.794 -0.837 -1.571 1.00 0.00 C ATOM 390 CD2 TYR A 26 11.417 -0.530 -1.847 1.00 0.00 C ATOM 391 CE1 TYR A 26 13.918 -1.107 -2.931 1.00 0.00 C ATOM 392 CE2 TYR A 26 11.540 -0.803 -3.207 1.00 0.00 C ATOM 393 CZ TYR A 26 12.791 -1.091 -3.747 1.00 0.00 C ATOM 394 OH TYR A 26 12.924 -1.345 -5.086 1.00 0.00 O ATOM 0 H TYR A 26 11.195 -2.282 0.994 1.00 0.00 H new ATOM 0 HA TYR A 26 13.980 -1.617 1.246 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.346 -0.090 0.712 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.897 0.725 0.676 1.00 0.00 H new ATOM 0 HD1 TYR A 26 14.671 -0.844 -0.941 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.447 -0.297 -1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 26 14.888 -1.329 -3.352 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.667 -0.791 -3.842 1.00 0.00 H new ATOM 0 HH TYR A 26 12.045 -1.298 -5.517 1.00 0.00 H new ATOM 404 N ARG A 27 12.433 -1.006 3.981 1.00 0.00 N ATOM 405 CA ARG A 27 12.823 -0.698 5.390 1.00 0.00 C ATOM 406 C ARG A 27 13.406 -1.962 6.119 1.00 0.00 C ATOM 407 O ARG A 27 12.960 -2.349 7.203 1.00 0.00 O ATOM 408 CB ARG A 27 11.548 -0.097 6.060 1.00 0.00 C ATOM 409 CG ARG A 27 11.813 0.865 7.244 1.00 0.00 C ATOM 410 CD ARG A 27 12.429 2.236 6.873 1.00 0.00 C ATOM 411 NE ARG A 27 11.486 3.106 6.108 1.00 0.00 N ATOM 412 CZ ARG A 27 11.526 3.346 4.794 1.00 0.00 C ATOM 413 NH1 ARG A 27 12.351 2.760 3.962 1.00 0.00 N ATOM 414 NH2 ARG A 27 10.685 4.209 4.302 1.00 0.00 N ATOM 0 H ARG A 27 11.569 -1.543 3.901 1.00 0.00 H new ATOM 0 HA ARG A 27 13.638 0.023 5.447 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.976 0.437 5.301 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.922 -0.917 6.413 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.871 1.040 7.763 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.479 0.368 7.950 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.733 2.751 7.784 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.330 2.076 6.281 1.00 0.00 H new ATOM 0 HE ARG A 27 10.742 3.559 6.638 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.019 2.071 4.307 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.325 2.993 2.969 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.020 4.680 4.916 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.691 4.414 3.303 1.00 0.00 H new ATOM 428 N ARG A 28 14.434 -2.595 5.512 1.00 0.00 N ATOM 429 CA ARG A 28 15.112 -3.812 6.037 1.00 0.00 C ATOM 430 C ARG A 28 16.425 -4.139 5.242 1.00 0.00 C ATOM 431 O ARG A 28 17.383 -4.591 5.871 1.00 0.00 O ATOM 432 CB ARG A 28 14.139 -5.035 6.018 1.00 0.00 C ATOM 433 CG ARG A 28 14.719 -6.349 6.615 1.00 0.00 C ATOM 434 CD ARG A 28 13.711 -7.483 6.881 1.00 0.00 C ATOM 435 NE ARG A 28 13.080 -7.999 5.629 1.00 0.00 N ATOM 436 CZ ARG A 28 11.840 -7.733 5.220 1.00 0.00 C ATOM 437 NH1 ARG A 28 11.019 -6.941 5.856 1.00 0.00 N ATOM 438 NH2 ARG A 28 11.413 -8.281 4.123 1.00 0.00 N ATOM 0 H ARG A 28 14.827 -2.273 4.627 1.00 0.00 H new ATOM 0 HA ARG A 28 15.398 -3.607 7.069 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.237 -4.771 6.570 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.838 -5.224 4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.484 -6.724 5.936 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.217 -6.107 7.554 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.218 -8.302 7.392 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.933 -7.121 7.553 1.00 0.00 H new ATOM 0 HE ARG A 28 13.646 -8.607 5.037 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.316 -6.485 6.719 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.081 -6.778 5.490 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.024 -8.902 3.592 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.467 -8.091 3.792 1.00 0.00 H new ATOM 452 N TYR A 29 16.499 -3.952 3.903 1.00 0.00 N ATOM 453 CA TYR A 29 17.734 -4.221 3.097 1.00 0.00 C ATOM 454 C TYR A 29 19.070 -3.508 3.550 1.00 0.00 C ATOM 455 O TYR A 29 20.143 -4.083 3.353 1.00 0.00 O ATOM 456 CB TYR A 29 17.358 -3.877 1.619 1.00 0.00 C ATOM 457 CG TYR A 29 17.278 -2.414 1.103 1.00 0.00 C ATOM 458 CD1 TYR A 29 16.739 -1.363 1.858 1.00 0.00 C ATOM 459 CD2 TYR A 29 17.731 -2.147 -0.194 1.00 0.00 C ATOM 460 CE1 TYR A 29 16.680 -0.074 1.339 1.00 0.00 C ATOM 461 CE2 TYR A 29 17.659 -0.859 -0.718 1.00 0.00 C ATOM 462 CZ TYR A 29 17.136 0.176 0.050 1.00 0.00 C ATOM 463 OH TYR A 29 17.034 1.435 -0.475 1.00 0.00 O ATOM 0 H TYR A 29 15.715 -3.613 3.346 1.00 0.00 H new ATOM 0 HA TYR A 29 18.003 -5.267 3.246 1.00 0.00 H new ATOM 0 HB2 TYR A 29 18.078 -4.394 0.984 1.00 0.00 H new ATOM 0 HB3 TYR A 29 16.384 -4.329 1.430 1.00 0.00 H new ATOM 0 HD1 TYR A 29 16.366 -1.556 2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 29 18.140 -2.947 -0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 29 16.280 0.732 1.937 1.00 0.00 H new ATOM 0 HE2 TYR A 29 18.009 -0.664 -1.721 1.00 0.00 H new ATOM 0 HH TYR A 29 17.399 1.441 -1.384 1.00 0.00 H new ATOM 473 N THR A 30 19.021 -2.319 4.181 1.00 0.00 N ATOM 474 CA THR A 30 20.138 -1.802 5.025 1.00 0.00 C ATOM 475 C THR A 30 19.863 -2.189 6.531 1.00 0.00 C ATOM 476 O THR A 30 18.752 -1.924 7.011 1.00 0.00 O ATOM 477 CB THR A 30 20.299 -0.256 4.825 1.00 0.00 C ATOM 478 OG1 THR A 30 21.374 0.206 5.639 1.00 0.00 O ATOM 479 CG2 THR A 30 19.092 0.635 5.188 1.00 0.00 C ATOM 0 H THR A 30 18.220 -1.689 4.127 1.00 0.00 H new ATOM 0 HA THR A 30 21.082 -2.257 4.725 1.00 0.00 H new ATOM 0 HB THR A 30 20.449 -0.158 3.750 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.028 0.476 6.515 1.00 0.00 H new ATOM 0 HG21 THR A 30 19.342 1.679 5.001 1.00 0.00 H new ATOM 0 HG22 THR A 30 18.234 0.352 4.578 1.00 0.00 H new ATOM 0 HG23 THR A 30 18.847 0.504 6.242 1.00 0.00 H new ATOM 487 N PRO A 31 20.808 -2.774 7.332 1.00 0.00 N ATOM 488 CA PRO A 31 20.560 -3.062 8.779 1.00 0.00 C ATOM 489 C PRO A 31 20.390 -1.811 9.714 1.00 0.00 C ATOM 490 O PRO A 31 19.592 -1.856 10.653 1.00 0.00 O ATOM 491 CB PRO A 31 21.782 -3.935 9.136 1.00 0.00 C ATOM 492 CG PRO A 31 22.892 -3.496 8.178 1.00 0.00 C ATOM 493 CD PRO A 31 22.159 -3.163 6.877 1.00 0.00 C ATOM 0 HA PRO A 31 19.595 -3.543 8.939 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.079 -3.788 10.174 1.00 0.00 H new ATOM 0 HB3 PRO A 31 21.556 -4.995 9.016 1.00 0.00 H new ATOM 0 HG2 PRO A 31 23.431 -2.631 8.564 1.00 0.00 H new ATOM 0 HG3 PRO A 31 23.626 -4.288 8.030 1.00 0.00 H new ATOM 0 HD2 PRO A 31 22.649 -2.353 6.336 1.00 0.00 H new ATOM 0 HD3 PRO A 31 22.125 -4.020 6.205 1.00 0.00 H new ATOM 501 N TYR A 32 21.117 -0.712 9.446 1.00 0.00 N ATOM 502 CA TYR A 32 20.889 0.608 10.093 1.00 0.00 C ATOM 503 C TYR A 32 20.455 1.644 9.015 1.00 0.00 C ATOM 504 O TYR A 32 20.778 1.613 7.824 1.00 0.00 O ATOM 505 CB TYR A 32 22.187 1.065 10.820 1.00 0.00 C ATOM 506 CG TYR A 32 22.610 0.206 12.029 1.00 0.00 C ATOM 507 CD1 TYR A 32 22.019 0.401 13.283 1.00 0.00 C ATOM 508 CD2 TYR A 32 23.577 -0.794 11.876 1.00 0.00 C ATOM 509 CE1 TYR A 32 22.387 -0.396 14.366 1.00 0.00 C ATOM 510 CE2 TYR A 32 23.942 -1.590 12.959 1.00 0.00 C ATOM 511 CZ TYR A 32 23.348 -1.390 14.202 1.00 0.00 C ATOM 512 OH TYR A 32 23.712 -2.178 15.260 1.00 0.00 O ATOM 513 OXT TYR A 32 19.661 2.624 9.536 1.00 0.00 O ATOM 0 H TYR A 32 21.884 -0.706 8.773 1.00 0.00 H new ATOM 0 HA TYR A 32 20.094 0.527 10.834 1.00 0.00 H new ATOM 0 HB2 TYR A 32 23.004 1.072 10.098 1.00 0.00 H new ATOM 0 HB3 TYR A 32 22.051 2.093 11.157 1.00 0.00 H new ATOM 0 HD1 TYR A 32 21.274 1.173 13.412 1.00 0.00 H new ATOM 0 HD2 TYR A 32 24.042 -0.949 10.914 1.00 0.00 H new ATOM 0 HE1 TYR A 32 21.927 -0.243 15.331 1.00 0.00 H new ATOM 0 HE2 TYR A 32 24.686 -2.363 12.834 1.00 0.00 H new ATOM 0 HH TYR A 32 24.393 -2.820 14.970 1.00 0.00 H new TER 523 TYR A 32