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 Set 1.1: A 8 THR OG1 : rot -141:sc= 1.21 USER MOD Set 1.2: A 12 ASN : amide:sc= 1.09 K(o=2.3,f=0.35) USER MOD Set 2.1: A 3 LYS NZ :NH3+ 159:sc= 1.28 (180deg=1.19) USER MOD Set 2.2: A 9 GLN : amide:sc=-0.00396 K(o=1.3,f=0.65) USER MOD Set 3.1: A 1 CYS N :NH3+ -141:sc= 0 (180deg=0.0503) USER MOD Set 3.2: A 5 LYS NZ :NH3+ 179:sc= 1.23 (180deg=1.22) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.0307 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 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 -75:sc= 1.14 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.345 -16.593 -4.819 1.00 0.00 N ATOM 2 CA CYS A 1 -13.078 -15.563 -4.044 1.00 0.00 C ATOM 3 C CYS A 1 -12.971 -14.178 -4.753 1.00 0.00 C ATOM 4 O CYS A 1 -11.883 -13.596 -4.846 1.00 0.00 O ATOM 5 CB CYS A 1 -12.489 -15.522 -2.616 1.00 0.00 C ATOM 6 SG CYS A 1 -12.805 -17.085 -1.725 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.880 -17.484 -4.805 1.00 0.00 H new ATOM 0 H2 CYS A 1 -12.232 -16.273 -5.802 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.408 -16.745 -4.394 1.00 0.00 H new ATOM 0 HA CYS A 1 -14.138 -15.810 -3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -11.415 -15.341 -2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -12.926 -14.691 -2.063 1.00 0.00 H new ATOM 0 HG CYS A 1 -12.295 -17.015 -0.531 1.00 0.00 H new ATOM 13 N ALA A 2 -14.099 -13.625 -5.234 1.00 0.00 N ATOM 14 CA ALA A 2 -14.131 -12.261 -5.847 1.00 0.00 C ATOM 15 C ALA A 2 -14.404 -11.077 -4.844 1.00 0.00 C ATOM 16 O ALA A 2 -15.060 -10.088 -5.190 1.00 0.00 O ATOM 17 CB ALA A 2 -15.214 -12.373 -6.941 1.00 0.00 C ATOM 0 H ALA A 2 -15.006 -14.092 -5.216 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.149 -11.993 -6.236 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.314 -11.416 -7.453 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.927 -13.141 -7.660 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.166 -12.641 -6.484 1.00 0.00 H new ATOM 23 N LYS A 3 -13.858 -11.145 -3.611 1.00 0.00 N ATOM 24 CA LYS A 3 -13.935 -10.049 -2.608 1.00 0.00 C ATOM 25 C LYS A 3 -12.864 -10.260 -1.484 1.00 0.00 C ATOM 26 O LYS A 3 -11.982 -9.418 -1.294 1.00 0.00 O ATOM 27 CB LYS A 3 -15.389 -9.935 -2.030 1.00 0.00 C ATOM 28 CG LYS A 3 -15.856 -8.498 -1.689 1.00 0.00 C ATOM 29 CD LYS A 3 -16.129 -7.633 -2.944 1.00 0.00 C ATOM 30 CE LYS A 3 -16.945 -6.359 -2.647 1.00 0.00 C ATOM 31 NZ LYS A 3 -17.081 -5.565 -3.899 1.00 0.00 N ATOM 0 H LYS A 3 -13.348 -11.963 -3.277 1.00 0.00 H new ATOM 0 HA LYS A 3 -13.708 -9.101 -3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -16.084 -10.363 -2.752 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -15.452 -10.543 -1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -16.763 -8.551 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -15.096 -8.011 -1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.178 -7.349 -3.394 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.663 -8.234 -3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -17.929 -6.624 -2.261 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -16.450 -5.766 -1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -17.893 -4.921 -3.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -16.214 -5.012 -4.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -17.231 -6.207 -4.703 1.00 0.00 H new ATOM 45 N VAL A 4 -12.914 -11.389 -0.753 1.00 0.00 N ATOM 46 CA VAL A 4 -11.983 -11.671 0.385 1.00 0.00 C ATOM 47 C VAL A 4 -10.756 -12.496 -0.157 1.00 0.00 C ATOM 48 O VAL A 4 -10.556 -13.674 0.150 1.00 0.00 O ATOM 49 CB VAL A 4 -12.780 -12.381 1.545 1.00 0.00 C ATOM 50 CG1 VAL A 4 -11.912 -12.658 2.798 1.00 0.00 C ATOM 51 CG2 VAL A 4 -14.008 -11.585 2.060 1.00 0.00 C ATOM 0 H VAL A 4 -13.590 -12.133 -0.923 1.00 0.00 H new ATOM 0 HA VAL A 4 -11.577 -10.755 0.814 1.00 0.00 H new ATOM 0 HB VAL A 4 -13.103 -13.306 1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -12.519 -13.148 3.560 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -11.078 -13.305 2.527 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -11.528 -11.716 3.190 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -14.497 -12.146 2.856 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -13.680 -10.619 2.445 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -14.710 -11.430 1.241 1.00 0.00 H new ATOM 61 N LYS A 5 -9.899 -11.830 -0.947 1.00 0.00 N ATOM 62 CA LYS A 5 -8.440 -12.140 -1.025 1.00 0.00 C ATOM 63 C LYS A 5 -7.703 -10.849 -1.544 1.00 0.00 C ATOM 64 O LYS A 5 -6.834 -10.913 -2.417 1.00 0.00 O ATOM 65 CB LYS A 5 -8.170 -13.411 -1.895 1.00 0.00 C ATOM 66 CG LYS A 5 -8.606 -13.412 -3.383 1.00 0.00 C ATOM 67 CD LYS A 5 -8.098 -14.675 -4.118 1.00 0.00 C ATOM 68 CE LYS A 5 -8.347 -14.695 -5.638 1.00 0.00 C ATOM 69 NZ LYS A 5 -9.766 -15.011 -5.953 1.00 0.00 N ATOM 0 H LYS A 5 -10.185 -11.061 -1.553 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.044 -12.393 -0.042 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.098 -13.607 -1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.661 -14.253 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.693 -13.365 -3.445 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.220 -12.521 -3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.027 -14.773 -3.940 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.576 -15.550 -3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.086 -13.726 -6.063 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.696 -15.434 -6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.904 -15.000 -6.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.002 -15.954 -5.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.386 -14.301 -5.513 1.00 0.00 H new ATOM 83 N GLY A 6 -8.074 -9.672 -0.996 1.00 0.00 N ATOM 84 CA GLY A 6 -7.725 -8.351 -1.550 1.00 0.00 C ATOM 85 C GLY A 6 -8.408 -7.826 -2.839 1.00 0.00 C ATOM 86 O GLY A 6 -7.722 -7.330 -3.736 1.00 0.00 O ATOM 0 H GLY A 6 -8.632 -9.615 -0.144 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.911 -7.616 -0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.651 -8.355 -1.735 1.00 0.00 H new ATOM 90 N ILE A 7 -9.749 -7.867 -2.898 1.00 0.00 N ATOM 91 CA ILE A 7 -10.558 -7.332 -4.037 1.00 0.00 C ATOM 92 C ILE A 7 -11.681 -6.452 -3.382 1.00 0.00 C ATOM 93 O ILE A 7 -12.574 -6.964 -2.699 1.00 0.00 O ATOM 94 CB ILE A 7 -11.106 -8.523 -4.916 1.00 0.00 C ATOM 95 CG1 ILE A 7 -9.961 -9.249 -5.692 1.00 0.00 C ATOM 96 CG2 ILE A 7 -12.148 -8.034 -5.962 1.00 0.00 C ATOM 97 CD1 ILE A 7 -10.322 -10.641 -6.242 1.00 0.00 C ATOM 0 H ILE A 7 -10.320 -8.273 -2.157 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.978 -6.719 -4.728 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.575 -9.214 -4.216 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.650 -8.617 -6.524 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.102 -9.350 -5.029 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.502 -8.883 -6.547 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -12.991 -7.572 -5.448 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.683 -7.304 -6.625 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.462 -11.061 -6.763 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.602 -11.297 -5.417 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.159 -10.553 -6.935 1.00 0.00 H new ATOM 109 N THR A 8 -11.649 -5.126 -3.594 1.00 0.00 N ATOM 110 CA THR A 8 -12.670 -4.190 -3.021 1.00 0.00 C ATOM 111 C THR A 8 -13.630 -3.744 -4.166 1.00 0.00 C ATOM 112 O THR A 8 -14.721 -4.310 -4.265 1.00 0.00 O ATOM 113 CB THR A 8 -12.000 -2.988 -2.268 1.00 0.00 C ATOM 114 OG1 THR A 8 -11.043 -2.328 -3.095 1.00 0.00 O ATOM 115 CG2 THR A 8 -11.283 -3.425 -0.980 1.00 0.00 C ATOM 0 H THR A 8 -10.934 -4.664 -4.155 1.00 0.00 H new ATOM 0 HA THR A 8 -13.259 -4.702 -2.260 1.00 0.00 H new ATOM 0 HB THR A 8 -12.816 -2.312 -2.013 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.266 -2.072 -2.556 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.837 -2.555 -0.499 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.001 -3.886 -0.302 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.502 -4.144 -1.225 1.00 0.00 H new ATOM 123 N GLN A 9 -13.276 -2.770 -5.028 1.00 0.00 N ATOM 124 CA GLN A 9 -14.133 -2.340 -6.151 1.00 0.00 C ATOM 125 C GLN A 9 -13.265 -1.820 -7.328 1.00 0.00 C ATOM 126 O GLN A 9 -13.232 -0.628 -7.632 1.00 0.00 O ATOM 127 CB GLN A 9 -15.180 -1.319 -5.599 1.00 0.00 C ATOM 128 CG GLN A 9 -16.449 -1.139 -6.470 1.00 0.00 C ATOM 129 CD GLN A 9 -17.419 -2.334 -6.511 1.00 0.00 C ATOM 130 OE1 GLN A 9 -17.483 -3.195 -5.635 1.00 0.00 O ATOM 131 NE2 GLN A 9 -18.234 -2.413 -7.534 1.00 0.00 N ATOM 0 H GLN A 9 -12.394 -2.262 -4.966 1.00 0.00 H new ATOM 0 HA GLN A 9 -14.694 -3.173 -6.575 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -15.485 -1.639 -4.603 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.695 -0.349 -5.488 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -16.994 -0.268 -6.106 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -16.136 -0.916 -7.490 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -18.197 -1.709 -8.271 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -18.905 -3.179 -7.593 1.00 0.00 H new ATOM 140 N GLY A 10 -12.703 -2.656 -8.209 1.00 0.00 N ATOM 141 CA GLY A 10 -12.374 -4.093 -7.952 1.00 0.00 C ATOM 142 C GLY A 10 -10.920 -4.405 -7.493 1.00 0.00 C ATOM 143 O GLY A 10 -10.769 -4.825 -6.342 1.00 0.00 O ATOM 0 H GLY A 10 -12.451 -2.359 -9.152 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -13.059 -4.468 -7.192 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.571 -4.656 -8.864 1.00 0.00 H new ATOM 147 N PRO A 11 -9.843 -4.290 -8.324 1.00 0.00 N ATOM 148 CA PRO A 11 -8.495 -4.832 -7.988 1.00 0.00 C ATOM 149 C PRO A 11 -7.689 -3.964 -6.963 1.00 0.00 C ATOM 150 O PRO A 11 -6.943 -3.047 -7.322 1.00 0.00 O ATOM 151 CB PRO A 11 -7.851 -4.921 -9.389 1.00 0.00 C ATOM 152 CG PRO A 11 -8.486 -3.784 -10.195 1.00 0.00 C ATOM 153 CD PRO A 11 -9.925 -3.724 -9.683 1.00 0.00 C ATOM 0 HA PRO A 11 -8.526 -5.784 -7.459 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.768 -4.807 -9.333 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.046 -5.889 -9.852 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.965 -2.840 -10.032 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.452 -3.986 -11.265 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.301 -2.701 -9.667 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.599 -4.302 -10.316 1.00 0.00 H new ATOM 161 N ASN A 12 -7.844 -4.284 -5.668 1.00 0.00 N ATOM 162 CA ASN A 12 -7.238 -3.482 -4.563 1.00 0.00 C ATOM 163 C ASN A 12 -5.701 -3.702 -4.363 1.00 0.00 C ATOM 164 O ASN A 12 -4.968 -2.727 -4.167 1.00 0.00 O ATOM 165 CB ASN A 12 -8.036 -3.842 -3.277 1.00 0.00 C ATOM 166 CG ASN A 12 -7.920 -2.822 -2.141 1.00 0.00 C ATOM 167 OD1 ASN A 12 -8.718 -1.897 -2.031 1.00 0.00 O ATOM 168 ND2 ASN A 12 -6.966 -2.959 -1.253 1.00 0.00 N ATOM 0 H ASN A 12 -8.381 -5.090 -5.348 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.312 -2.424 -4.813 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.088 -3.954 -3.539 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -7.693 -4.810 -2.913 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.892 -2.299 -0.478 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -6.298 -3.725 -1.336 1.00 0.00 H new ATOM 175 N GLU A 13 -5.224 -4.958 -4.362 1.00 0.00 N ATOM 176 CA GLU A 13 -3.829 -5.287 -3.937 1.00 0.00 C ATOM 177 C GLU A 13 -2.689 -5.142 -5.013 1.00 0.00 C ATOM 178 O GLU A 13 -1.549 -5.508 -4.715 1.00 0.00 O ATOM 179 CB GLU A 13 -3.904 -6.730 -3.364 1.00 0.00 C ATOM 180 CG GLU A 13 -3.949 -7.905 -4.378 1.00 0.00 C ATOM 181 CD GLU A 13 -4.273 -9.231 -3.711 1.00 0.00 C ATOM 182 OE1 GLU A 13 -3.551 -9.777 -2.879 1.00 0.00 O ATOM 183 OE2 GLU A 13 -5.488 -9.700 -4.107 1.00 0.00 O ATOM 0 H GLU A 13 -5.773 -5.769 -4.648 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.516 -4.538 -3.209 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.041 -6.879 -2.715 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.791 -6.796 -2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.696 -7.693 -5.143 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.987 -7.981 -4.885 1.00 0.00 H new ATOM 191 N SER A 14 -2.957 -4.587 -6.208 1.00 0.00 N ATOM 192 CA SER A 14 -1.902 -4.073 -7.124 1.00 0.00 C ATOM 193 C SER A 14 -1.530 -2.573 -6.802 1.00 0.00 C ATOM 194 O SER A 14 -0.339 -2.367 -6.547 1.00 0.00 O ATOM 195 CB SER A 14 -2.397 -4.303 -8.572 1.00 0.00 C ATOM 196 OG SER A 14 -1.423 -3.873 -9.522 1.00 0.00 O ATOM 0 H SER A 14 -3.903 -4.479 -6.572 1.00 0.00 H new ATOM 0 HA SER A 14 -0.965 -4.612 -6.986 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.614 -5.361 -8.722 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.329 -3.761 -8.731 1.00 0.00 H new ATOM 0 HG SER A 14 -1.759 -4.031 -10.429 1.00 0.00 H new ATOM 202 N PRO A 15 -2.405 -1.511 -6.763 1.00 0.00 N ATOM 203 CA PRO A 15 -1.992 -0.146 -6.311 1.00 0.00 C ATOM 204 C PRO A 15 -1.638 0.002 -4.787 1.00 0.00 C ATOM 205 O PRO A 15 -0.662 0.682 -4.466 1.00 0.00 O ATOM 206 CB PRO A 15 -3.200 0.713 -6.744 1.00 0.00 C ATOM 207 CG PRO A 15 -4.399 -0.237 -6.731 1.00 0.00 C ATOM 208 CD PRO A 15 -3.818 -1.570 -7.199 1.00 0.00 C ATOM 0 HA PRO A 15 -1.041 0.153 -6.753 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.353 1.548 -6.061 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.045 1.137 -7.736 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.833 -0.318 -5.735 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.190 0.109 -7.396 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.341 -2.414 -6.749 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.899 -1.684 -8.280 1.00 0.00 H new ATOM 216 N SER A 16 -2.407 -0.609 -3.865 1.00 0.00 N ATOM 217 CA SER A 16 -2.034 -0.760 -2.444 1.00 0.00 C ATOM 218 C SER A 16 -1.576 -2.224 -2.118 1.00 0.00 C ATOM 219 O SER A 16 -1.630 -3.114 -2.969 1.00 0.00 O ATOM 220 CB SER A 16 -3.269 -0.308 -1.626 1.00 0.00 C ATOM 221 OG SER A 16 -2.961 -0.253 -0.233 1.00 0.00 O ATOM 0 H SER A 16 -3.315 -1.016 -4.088 1.00 0.00 H new ATOM 0 HA SER A 16 -1.171 -0.146 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.599 0.672 -1.969 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.095 -0.999 -1.794 1.00 0.00 H new ATOM 0 HG SER A 16 -3.753 0.036 0.266 1.00 0.00 H new ATOM 227 N ALA A 17 -1.089 -2.477 -0.882 1.00 0.00 N ATOM 228 CA ALA A 17 -0.698 -3.832 -0.348 1.00 0.00 C ATOM 229 C ALA A 17 0.522 -4.526 -1.062 1.00 0.00 C ATOM 230 O ALA A 17 1.434 -4.986 -0.373 1.00 0.00 O ATOM 231 CB ALA A 17 -1.938 -4.757 -0.338 1.00 0.00 C ATOM 0 H ALA A 17 -0.947 -1.734 -0.198 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.336 -3.655 0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.658 -5.737 0.048 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.710 -4.324 0.298 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.321 -4.863 -1.353 1.00 0.00 H new ATOM 237 N PHE A 18 0.593 -4.621 -2.406 1.00 0.00 N ATOM 238 CA PHE A 18 1.895 -4.731 -3.144 1.00 0.00 C ATOM 239 C PHE A 18 2.878 -3.538 -2.866 1.00 0.00 C ATOM 240 O PHE A 18 4.043 -3.781 -2.541 1.00 0.00 O ATOM 241 CB PHE A 18 1.533 -4.879 -4.651 1.00 0.00 C ATOM 242 CG PHE A 18 2.720 -4.979 -5.624 1.00 0.00 C ATOM 243 CD1 PHE A 18 3.571 -6.089 -5.592 1.00 0.00 C ATOM 244 CD2 PHE A 18 2.982 -3.940 -6.524 1.00 0.00 C ATOM 245 CE1 PHE A 18 4.668 -6.160 -6.447 1.00 0.00 C ATOM 246 CE2 PHE A 18 4.076 -4.015 -7.384 1.00 0.00 C ATOM 247 CZ PHE A 18 4.918 -5.124 -7.344 1.00 0.00 C ATOM 0 H PHE A 18 -0.227 -4.625 -3.012 1.00 0.00 H new ATOM 0 HA PHE A 18 2.453 -5.599 -2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.916 -5.769 -4.770 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.921 -4.025 -4.943 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.376 -6.895 -4.900 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.334 -3.077 -6.552 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.324 -7.017 -6.415 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.271 -3.214 -8.081 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.766 -5.181 -8.010 1.00 0.00 H new ATOM 257 N LEU A 19 2.392 -2.286 -2.913 1.00 0.00 N ATOM 258 CA LEU A 19 3.119 -1.095 -2.385 1.00 0.00 C ATOM 259 C LEU A 19 3.658 -1.237 -0.913 1.00 0.00 C ATOM 260 O LEU A 19 4.813 -0.886 -0.673 1.00 0.00 O ATOM 261 CB LEU A 19 2.115 0.084 -2.533 1.00 0.00 C ATOM 262 CG LEU A 19 2.643 1.508 -2.218 1.00 0.00 C ATOM 263 CD1 LEU A 19 3.735 1.957 -3.206 1.00 0.00 C ATOM 264 CD2 LEU A 19 1.474 2.507 -2.249 1.00 0.00 C ATOM 0 H LEU A 19 1.483 -2.060 -3.317 1.00 0.00 H new ATOM 0 HA LEU A 19 4.038 -0.943 -2.951 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.739 0.082 -3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.264 -0.113 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 19 3.092 1.481 -1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.073 2.960 -2.944 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.577 1.266 -3.157 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.330 1.963 -4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.845 3.508 -2.028 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.016 2.500 -3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.732 2.222 -1.503 1.00 0.00 H new ATOM 276 N GLU A 20 2.876 -1.769 0.049 1.00 0.00 N ATOM 277 CA GLU A 20 3.353 -2.038 1.431 1.00 0.00 C ATOM 278 C GLU A 20 4.281 -3.292 1.578 1.00 0.00 C ATOM 279 O GLU A 20 5.222 -3.220 2.372 1.00 0.00 O ATOM 280 CB GLU A 20 2.107 -2.162 2.358 1.00 0.00 C ATOM 281 CG GLU A 20 1.499 -0.824 2.861 1.00 0.00 C ATOM 282 CD GLU A 20 0.856 0.063 1.794 1.00 0.00 C ATOM 283 OE1 GLU A 20 1.431 1.018 1.276 1.00 0.00 O ATOM 284 OE2 GLU A 20 -0.405 -0.351 1.473 1.00 0.00 O ATOM 0 H GLU A 20 1.901 -2.025 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 20 3.987 -1.200 1.720 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.333 -2.712 1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.382 -2.762 3.225 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.748 -1.051 3.618 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.286 -0.253 3.354 1.00 0.00 H new ATOM 292 N ARG A 21 4.100 -4.394 0.822 1.00 0.00 N ATOM 293 CA ARG A 21 5.131 -5.459 0.661 1.00 0.00 C ATOM 294 C ARG A 21 6.523 -4.924 0.149 1.00 0.00 C ATOM 295 O ARG A 21 7.553 -5.274 0.733 1.00 0.00 O ATOM 296 CB ARG A 21 4.534 -6.543 -0.291 1.00 0.00 C ATOM 297 CG ARG A 21 3.537 -7.514 0.401 1.00 0.00 C ATOM 298 CD ARG A 21 2.790 -8.496 -0.528 1.00 0.00 C ATOM 299 NE ARG A 21 1.623 -7.843 -1.191 1.00 0.00 N ATOM 300 CZ ARG A 21 0.638 -8.479 -1.830 1.00 0.00 C ATOM 301 NH1 ARG A 21 0.560 -9.783 -1.929 1.00 0.00 N ATOM 302 NH2 ARG A 21 -0.300 -7.772 -2.385 1.00 0.00 N ATOM 0 H ARG A 21 3.241 -4.578 0.304 1.00 0.00 H new ATOM 0 HA ARG A 21 5.357 -5.884 1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.026 -6.046 -1.117 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.350 -7.123 -0.721 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.083 -8.094 1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.798 -6.921 0.939 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.476 -8.874 -1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.448 -9.355 0.049 1.00 0.00 H new ATOM 0 HE ARG A 21 1.574 -6.825 -1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.277 -10.371 -1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.218 -10.211 -2.431 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.273 -6.754 -2.327 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.063 -8.235 -2.879 1.00 0.00 H new ATOM 316 N LEU A 22 6.561 -4.023 -0.857 1.00 0.00 N ATOM 317 CA LEU A 22 7.766 -3.241 -1.227 1.00 0.00 C ATOM 318 C LEU A 22 8.257 -2.226 -0.128 1.00 0.00 C ATOM 319 O LEU A 22 9.469 -2.060 0.028 1.00 0.00 O ATOM 320 CB LEU A 22 7.457 -2.473 -2.548 1.00 0.00 C ATOM 321 CG LEU A 22 7.186 -3.319 -3.823 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.678 -2.414 -4.956 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.434 -4.084 -4.303 1.00 0.00 C ATOM 0 H LEU A 22 5.751 -3.815 -1.441 1.00 0.00 H new ATOM 0 HA LEU A 22 8.582 -3.954 -1.344 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.587 -1.840 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.297 -1.810 -2.756 1.00 0.00 H new ATOM 0 HG LEU A 22 6.429 -4.057 -3.558 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.491 -3.015 -5.846 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.753 -1.927 -4.646 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.429 -1.657 -5.181 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.188 -4.658 -5.196 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.229 -3.375 -4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.770 -4.761 -3.518 1.00 0.00 H new ATOM 335 N LYS A 23 7.357 -1.557 0.628 1.00 0.00 N ATOM 336 CA LYS A 23 7.741 -0.626 1.732 1.00 0.00 C ATOM 337 C LYS A 23 8.370 -1.343 2.978 1.00 0.00 C ATOM 338 O LYS A 23 9.366 -0.847 3.505 1.00 0.00 O ATOM 339 CB LYS A 23 6.453 0.160 2.104 1.00 0.00 C ATOM 340 CG LYS A 23 6.668 1.509 2.826 1.00 0.00 C ATOM 341 CD LYS A 23 5.350 2.226 3.222 1.00 0.00 C ATOM 342 CE LYS A 23 4.334 2.562 2.103 1.00 0.00 C ATOM 343 NZ LYS A 23 4.883 3.545 1.128 1.00 0.00 N ATOM 0 H LYS A 23 6.349 -1.641 0.497 1.00 0.00 H new ATOM 0 HA LYS A 23 8.534 0.039 1.391 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.888 0.345 1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.834 -0.475 2.739 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.262 1.339 3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.249 2.167 2.180 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.841 1.604 3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.615 3.158 3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.057 1.648 1.579 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.423 2.963 2.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.171 3.742 0.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.124 4.427 1.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.737 3.153 0.683 1.00 0.00 H new ATOM 357 N GLU A 24 7.847 -2.509 3.416 1.00 0.00 N ATOM 358 CA GLU A 24 8.539 -3.429 4.352 1.00 0.00 C ATOM 359 C GLU A 24 9.928 -3.935 3.838 1.00 0.00 C ATOM 360 O GLU A 24 10.896 -3.891 4.600 1.00 0.00 O ATOM 361 CB GLU A 24 7.589 -4.635 4.632 1.00 0.00 C ATOM 362 CG GLU A 24 6.524 -4.395 5.732 1.00 0.00 C ATOM 363 CD GLU A 24 7.078 -4.363 7.162 1.00 0.00 C ATOM 364 OE1 GLU A 24 7.770 -5.257 7.650 1.00 0.00 O ATOM 365 OE2 GLU A 24 6.713 -3.240 7.840 1.00 0.00 O ATOM 0 H GLU A 24 6.927 -2.843 3.129 1.00 0.00 H new ATOM 0 HA GLU A 24 8.758 -2.873 5.263 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.078 -4.897 3.705 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.195 -5.495 4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.020 -3.450 5.531 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.770 -5.179 5.666 1.00 0.00 H new ATOM 373 N ALA A 25 10.047 -4.372 2.566 1.00 0.00 N ATOM 374 CA ALA A 25 11.342 -4.726 1.944 1.00 0.00 C ATOM 375 C ALA A 25 12.400 -3.565 1.937 1.00 0.00 C ATOM 376 O ALA A 25 13.493 -3.767 2.467 1.00 0.00 O ATOM 377 CB ALA A 25 11.015 -5.222 0.521 1.00 0.00 C ATOM 0 H ALA A 25 9.249 -4.489 1.942 1.00 0.00 H new ATOM 0 HA ALA A 25 11.828 -5.498 2.540 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.938 -5.499 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.359 -6.090 0.580 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.517 -4.428 -0.036 1.00 0.00 H new ATOM 383 N TYR A 26 12.086 -2.351 1.434 1.00 0.00 N ATOM 384 CA TYR A 26 12.979 -1.165 1.541 1.00 0.00 C ATOM 385 C TYR A 26 13.230 -0.639 3.001 1.00 0.00 C ATOM 386 O TYR A 26 14.341 -0.181 3.272 1.00 0.00 O ATOM 387 CB TYR A 26 12.372 -0.032 0.655 1.00 0.00 C ATOM 388 CG TYR A 26 12.882 -0.040 -0.797 1.00 0.00 C ATOM 389 CD1 TYR A 26 14.040 0.674 -1.130 1.00 0.00 C ATOM 390 CD2 TYR A 26 12.216 -0.767 -1.789 1.00 0.00 C ATOM 391 CE1 TYR A 26 14.525 0.658 -2.436 1.00 0.00 C ATOM 392 CE2 TYR A 26 12.706 -0.785 -3.094 1.00 0.00 C ATOM 393 CZ TYR A 26 13.858 -0.073 -3.416 1.00 0.00 C ATOM 394 OH TYR A 26 14.329 -0.095 -4.701 1.00 0.00 O ATOM 0 H TYR A 26 11.212 -2.161 0.944 1.00 0.00 H new ATOM 0 HA TYR A 26 13.965 -1.478 1.197 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.286 -0.130 0.650 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.603 0.933 1.106 1.00 0.00 H new ATOM 0 HD1 TYR A 26 14.559 1.240 -0.371 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.319 -1.316 -1.543 1.00 0.00 H new ATOM 0 HE1 TYR A 26 15.417 1.212 -2.688 1.00 0.00 H new ATOM 0 HE2 TYR A 26 12.191 -1.352 -3.856 1.00 0.00 H new ATOM 0 HH TYR A 26 13.744 -0.654 -5.254 1.00 0.00 H new ATOM 404 N ARG A 27 12.263 -0.689 3.936 1.00 0.00 N ATOM 405 CA ARG A 27 12.490 -0.341 5.371 1.00 0.00 C ATOM 406 C ARG A 27 13.408 -1.349 6.148 1.00 0.00 C ATOM 407 O ARG A 27 14.274 -0.893 6.898 1.00 0.00 O ATOM 408 CB ARG A 27 11.069 -0.217 5.988 1.00 0.00 C ATOM 409 CG ARG A 27 11.021 0.290 7.445 1.00 0.00 C ATOM 410 CD ARG A 27 9.580 0.386 7.973 1.00 0.00 C ATOM 411 NE ARG A 27 9.639 0.824 9.389 1.00 0.00 N ATOM 412 CZ ARG A 27 8.590 0.981 10.199 1.00 0.00 C ATOM 413 NH1 ARG A 27 7.350 0.770 9.830 1.00 0.00 N ATOM 414 NH2 ARG A 27 8.807 1.369 11.423 1.00 0.00 N ATOM 0 H ARG A 27 11.304 -0.969 3.730 1.00 0.00 H new ATOM 0 HA ARG A 27 13.053 0.589 5.451 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.480 0.458 5.367 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.586 -1.193 5.945 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.597 -0.382 8.082 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.495 1.270 7.504 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.003 1.094 7.379 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.080 -0.579 7.893 1.00 0.00 H new ATOM 0 HE ARG A 27 10.561 1.022 9.777 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.146 0.469 8.877 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.589 0.907 10.496 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.760 1.545 11.741 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.024 1.497 12.064 1.00 0.00 H new ATOM 428 N ARG A 28 13.263 -2.679 5.987 1.00 0.00 N ATOM 429 CA ARG A 28 14.250 -3.669 6.473 1.00 0.00 C ATOM 430 C ARG A 28 15.629 -3.624 5.714 1.00 0.00 C ATOM 431 O ARG A 28 16.675 -3.787 6.346 1.00 0.00 O ATOM 432 CB ARG A 28 13.623 -5.082 6.317 1.00 0.00 C ATOM 433 CG ARG A 28 12.312 -5.403 7.085 1.00 0.00 C ATOM 434 CD ARG A 28 11.758 -6.781 6.674 1.00 0.00 C ATOM 435 NE ARG A 28 10.342 -6.947 7.099 1.00 0.00 N ATOM 436 CZ ARG A 28 9.625 -8.059 6.943 1.00 0.00 C ATOM 437 NH1 ARG A 28 10.114 -9.181 6.473 1.00 0.00 N ATOM 438 NH2 ARG A 28 8.369 -8.025 7.275 1.00 0.00 N ATOM 0 H ARG A 28 12.461 -3.099 5.518 1.00 0.00 H new ATOM 0 HA ARG A 28 14.472 -3.427 7.512 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.433 -5.244 5.256 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.373 -5.812 6.622 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.501 -5.388 8.158 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.569 -4.632 6.882 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.830 -6.896 5.592 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.367 -7.567 7.120 1.00 0.00 H new ATOM 0 HE ARG A 28 9.886 -6.150 7.543 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.096 -9.236 6.203 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.512 -9.999 6.377 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.962 -7.165 7.642 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.791 -8.858 7.169 1.00 0.00 H new ATOM 452 N TYR A 29 15.622 -3.475 4.373 1.00 0.00 N ATOM 453 CA TYR A 29 16.813 -3.694 3.507 1.00 0.00 C ATOM 454 C TYR A 29 16.972 -2.434 2.587 1.00 0.00 C ATOM 455 O TYR A 29 16.643 -2.460 1.397 1.00 0.00 O ATOM 456 CB TYR A 29 16.634 -5.027 2.687 1.00 0.00 C ATOM 457 CG TYR A 29 16.015 -6.268 3.381 1.00 0.00 C ATOM 458 CD1 TYR A 29 16.623 -6.845 4.501 1.00 0.00 C ATOM 459 CD2 TYR A 29 14.752 -6.721 2.981 1.00 0.00 C ATOM 460 CE1 TYR A 29 15.961 -7.831 5.230 1.00 0.00 C ATOM 461 CE2 TYR A 29 14.090 -7.703 3.712 1.00 0.00 C ATOM 462 CZ TYR A 29 14.694 -8.258 4.836 1.00 0.00 C ATOM 463 OH TYR A 29 14.016 -9.184 5.584 1.00 0.00 O ATOM 0 H TYR A 29 14.790 -3.198 3.853 1.00 0.00 H new ATOM 0 HA TYR A 29 17.723 -3.811 4.096 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.018 -4.797 1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 29 17.616 -5.316 2.314 1.00 0.00 H new ATOM 0 HD1 TYR A 29 17.610 -6.525 4.802 1.00 0.00 H new ATOM 0 HD2 TYR A 29 14.288 -6.305 2.099 1.00 0.00 H new ATOM 0 HE1 TYR A 29 16.430 -8.265 6.101 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.108 -8.034 3.407 1.00 0.00 H new ATOM 0 HH TYR A 29 13.148 -9.369 5.168 1.00 0.00 H new ATOM 473 N THR A 30 17.446 -1.302 3.146 1.00 0.00 N ATOM 474 CA THR A 30 17.444 0.012 2.436 1.00 0.00 C ATOM 475 C THR A 30 18.817 0.164 1.684 1.00 0.00 C ATOM 476 O THR A 30 19.852 0.254 2.359 1.00 0.00 O ATOM 477 CB THR A 30 17.221 1.188 3.439 1.00 0.00 C ATOM 478 OG1 THR A 30 16.267 0.864 4.448 1.00 0.00 O ATOM 479 CG2 THR A 30 16.673 2.449 2.756 1.00 0.00 C ATOM 0 H THR A 30 17.837 -1.262 4.087 1.00 0.00 H new ATOM 0 HA THR A 30 16.624 0.046 1.719 1.00 0.00 H new ATOM 0 HB THR A 30 18.209 1.366 3.864 1.00 0.00 H new ATOM 0 HG1 THR A 30 15.365 0.893 4.067 1.00 0.00 H new ATOM 0 HG21 THR A 30 16.537 3.235 3.499 1.00 0.00 H new ATOM 0 HG22 THR A 30 17.378 2.786 1.996 1.00 0.00 H new ATOM 0 HG23 THR A 30 15.715 2.222 2.288 1.00 0.00 H new ATOM 487 N PRO A 31 18.918 0.159 0.323 1.00 0.00 N ATOM 488 CA PRO A 31 20.201 -0.176 -0.359 1.00 0.00 C ATOM 489 C PRO A 31 21.150 1.045 -0.636 1.00 0.00 C ATOM 490 O PRO A 31 21.469 1.364 -1.786 1.00 0.00 O ATOM 491 CB PRO A 31 19.658 -0.870 -1.630 1.00 0.00 C ATOM 492 CG PRO A 31 18.356 -0.130 -1.954 1.00 0.00 C ATOM 493 CD PRO A 31 17.751 0.131 -0.576 1.00 0.00 C ATOM 0 HA PRO A 31 20.874 -0.789 0.240 1.00 0.00 H new ATOM 0 HB2 PRO A 31 20.369 -0.799 -2.454 1.00 0.00 H new ATOM 0 HB3 PRO A 31 19.477 -1.931 -1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 31 18.544 0.798 -2.494 1.00 0.00 H new ATOM 0 HG3 PRO A 31 17.695 -0.732 -2.577 1.00 0.00 H new ATOM 0 HD2 PRO A 31 17.205 1.074 -0.551 1.00 0.00 H new ATOM 0 HD3 PRO A 31 17.048 -0.652 -0.293 1.00 0.00 H new ATOM 501 N TYR A 32 21.605 1.726 0.431 1.00 0.00 N ATOM 502 CA TYR A 32 22.362 3.006 0.308 1.00 0.00 C ATOM 503 C TYR A 32 23.477 3.025 1.384 1.00 0.00 C ATOM 504 O TYR A 32 23.301 3.280 2.574 1.00 0.00 O ATOM 505 CB TYR A 32 21.398 4.224 0.460 1.00 0.00 C ATOM 506 CG TYR A 32 20.360 4.409 -0.667 1.00 0.00 C ATOM 507 CD1 TYR A 32 20.728 4.969 -1.895 1.00 0.00 C ATOM 508 CD2 TYR A 32 19.044 3.972 -0.483 1.00 0.00 C ATOM 509 CE1 TYR A 32 19.794 5.082 -2.925 1.00 0.00 C ATOM 510 CE2 TYR A 32 18.112 4.085 -1.511 1.00 0.00 C ATOM 511 CZ TYR A 32 18.487 4.639 -2.731 1.00 0.00 C ATOM 512 OH TYR A 32 17.569 4.736 -3.740 1.00 0.00 O ATOM 513 OXT TYR A 32 24.704 2.725 0.871 1.00 0.00 O ATOM 0 H TYR A 32 21.466 1.419 1.394 1.00 0.00 H new ATOM 0 HA TYR A 32 22.820 3.080 -0.679 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.865 4.124 1.405 1.00 0.00 H new ATOM 0 HB3 TYR A 32 21.998 5.131 0.527 1.00 0.00 H new ATOM 0 HD1 TYR A 32 21.740 5.315 -2.046 1.00 0.00 H new ATOM 0 HD2 TYR A 32 18.749 3.544 0.464 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.084 5.513 -3.872 1.00 0.00 H new ATOM 0 HE2 TYR A 32 17.099 3.743 -1.362 1.00 0.00 H new ATOM 0 HH TYR A 32 16.709 4.380 -3.435 1.00 0.00 H new TER 523 TYR A 32