USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 28 THR OG1 : rot 173:sc= 1.26 USER MOD Set 2.1: A 13 ASN : amide:sc= -0.0575 K(o=-0.058,f=-1.8) USER MOD Set 2.2: A 15 GLN : amide:sc= 0 K(o=-0.058,f=-2.4) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -120:sc= -0.208 (180deg=-1.57!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -165:sc=-0.00712 (180deg=-0.126) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc=-0.000819 (180deg=-0.0866) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.084 -1.650 -2.638 1.00 0.00 N ATOM 17 CA CYS A 2 3.750 -2.869 -3.080 1.00 0.00 C ATOM 18 C CYS A 2 5.087 -2.548 -3.743 1.00 0.00 C ATOM 19 O CYS A 2 5.510 -1.392 -3.785 1.00 0.00 O ATOM 20 CB CYS A 2 2.857 -3.639 -4.054 1.00 0.00 C ATOM 21 SG CYS A 2 2.053 -2.594 -5.311 1.00 0.00 S ATOM 0 HA CYS A 2 3.938 -3.489 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.456 -4.398 -4.557 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.088 -4.164 -3.488 1.00 0.00 H new ATOM 26 N LEU A 3 5.746 -3.579 -4.260 1.00 0.00 N ATOM 27 CA LEU A 3 7.035 -3.408 -4.922 1.00 0.00 C ATOM 28 C LEU A 3 6.854 -2.861 -6.334 1.00 0.00 C ATOM 29 O LEU A 3 5.730 -2.648 -6.787 1.00 0.00 O ATOM 30 CB LEU A 3 7.786 -4.740 -4.971 1.00 0.00 C ATOM 31 CG LEU A 3 8.662 -5.062 -3.760 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.044 -4.500 -2.490 1.00 0.00 C ATOM 33 CD2 LEU A 3 8.869 -6.565 -3.636 1.00 0.00 C ATOM 0 H LEU A 3 5.410 -4.542 -4.234 1.00 0.00 H new ATOM 0 HA LEU A 3 7.619 -2.690 -4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.057 -5.541 -5.090 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.415 -4.747 -5.861 1.00 0.00 H new ATOM 0 HG LEU A 3 9.635 -4.592 -3.904 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.681 -4.739 -1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.949 -3.418 -2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.058 -4.940 -2.340 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.495 -6.776 -2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.904 -7.056 -3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.357 -6.940 -4.535 1.00 0.00 H new ATOM 45 N GLU A 4 7.967 -2.638 -7.024 1.00 0.00 N ATOM 46 CA GLU A 4 7.930 -2.117 -8.386 1.00 0.00 C ATOM 47 C GLU A 4 8.603 -3.083 -9.357 1.00 0.00 C ATOM 48 O GLU A 4 9.071 -4.151 -8.961 1.00 0.00 O ATOM 49 CB GLU A 4 8.615 -0.751 -8.452 1.00 0.00 C ATOM 50 CG GLU A 4 7.643 0.417 -8.491 1.00 0.00 C ATOM 51 CD GLU A 4 8.255 1.703 -7.970 1.00 0.00 C ATOM 52 OE1 GLU A 4 8.939 2.395 -8.753 1.00 0.00 O ATOM 53 OE2 GLU A 4 8.048 2.017 -6.779 1.00 0.00 O ATOM 0 H GLU A 4 8.905 -2.810 -6.663 1.00 0.00 H new ATOM 0 HA GLU A 4 6.885 -2.006 -8.677 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.269 -0.640 -7.587 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.249 -0.715 -9.338 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.305 0.569 -9.516 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.762 0.172 -7.898 1.00 0.00 H new ATOM 60 N ILE A 5 8.646 -2.700 -10.628 1.00 0.00 N ATOM 61 CA ILE A 5 9.262 -3.531 -11.655 1.00 0.00 C ATOM 62 C ILE A 5 10.783 -3.484 -11.562 1.00 0.00 C ATOM 63 O ILE A 5 11.365 -2.446 -11.245 1.00 0.00 O ATOM 64 CB ILE A 5 8.832 -3.092 -13.068 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.426 -3.610 -13.380 1.00 0.00 C ATOM 66 CG2 ILE A 5 9.828 -3.590 -14.104 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.351 -5.115 -13.507 1.00 0.00 C ATOM 0 H ILE A 5 8.262 -1.820 -10.972 1.00 0.00 H new ATOM 0 HA ILE A 5 8.921 -4.551 -11.481 1.00 0.00 H new ATOM 0 HB ILE A 5 8.814 -2.003 -13.105 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.745 -3.286 -12.593 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.079 -3.157 -14.309 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.510 -3.272 -15.097 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.814 -3.177 -13.889 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.875 -4.678 -14.070 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.326 -5.411 -13.728 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.006 -5.445 -14.313 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.667 -5.575 -12.571 1.00 0.00 H new ATOM 79 N PHE A 6 11.423 -4.615 -11.842 1.00 0.00 N ATOM 80 CA PHE A 6 12.878 -4.703 -11.791 1.00 0.00 C ATOM 81 C PHE A 6 13.374 -4.667 -10.348 1.00 0.00 C ATOM 82 O PHE A 6 14.537 -4.361 -10.087 1.00 0.00 O ATOM 83 CB PHE A 6 13.507 -3.558 -12.587 1.00 0.00 C ATOM 84 CG PHE A 6 14.866 -3.887 -13.136 1.00 0.00 C ATOM 85 CD1 PHE A 6 14.997 -4.605 -14.314 1.00 0.00 C ATOM 86 CD2 PHE A 6 16.013 -3.477 -12.475 1.00 0.00 C ATOM 87 CE1 PHE A 6 16.247 -4.910 -14.820 1.00 0.00 C ATOM 88 CE2 PHE A 6 17.265 -3.778 -12.977 1.00 0.00 C ATOM 89 CZ PHE A 6 17.382 -4.494 -14.152 1.00 0.00 C ATOM 0 H PHE A 6 10.957 -5.483 -12.106 1.00 0.00 H new ATOM 0 HA PHE A 6 13.176 -5.652 -12.236 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.845 -3.292 -13.411 1.00 0.00 H new ATOM 0 HB3 PHE A 6 13.585 -2.680 -11.946 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.113 -4.930 -14.843 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.927 -2.915 -11.556 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.336 -5.473 -15.737 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.151 -3.454 -12.451 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.359 -4.728 -14.548 1.00 0.00 H new ATOM 99 N LYS A 7 12.483 -4.983 -9.414 1.00 0.00 N ATOM 100 CA LYS A 7 12.828 -4.988 -7.998 1.00 0.00 C ATOM 101 C LYS A 7 13.086 -6.409 -7.506 1.00 0.00 C ATOM 102 O LYS A 7 12.311 -7.323 -7.786 1.00 0.00 O ATOM 103 CB LYS A 7 11.706 -4.349 -7.176 1.00 0.00 C ATOM 104 CG LYS A 7 12.125 -3.971 -5.766 1.00 0.00 C ATOM 105 CD LYS A 7 11.287 -2.825 -5.224 1.00 0.00 C ATOM 106 CE LYS A 7 11.553 -1.533 -5.980 1.00 0.00 C ATOM 107 NZ LYS A 7 11.089 -0.339 -5.220 1.00 0.00 N ATOM 0 H LYS A 7 11.516 -5.239 -9.613 1.00 0.00 H new ATOM 0 HA LYS A 7 13.741 -4.406 -7.870 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.352 -3.457 -7.692 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.866 -5.042 -7.123 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.026 -4.837 -5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 7 13.177 -3.687 -5.762 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.230 -3.080 -5.298 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.507 -2.681 -4.166 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.621 -1.443 -6.181 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.049 -1.567 -6.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.288 0.521 -5.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.066 -0.412 -5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.589 -0.292 -4.309 1.00 0.00 H new ATOM 121 N ALA A 8 14.180 -6.586 -6.772 1.00 0.00 N ATOM 122 CA ALA A 8 14.538 -7.895 -6.239 1.00 0.00 C ATOM 123 C ALA A 8 13.361 -8.530 -5.506 1.00 0.00 C ATOM 124 O ALA A 8 13.019 -8.129 -4.394 1.00 0.00 O ATOM 125 CB ALA A 8 15.737 -7.776 -5.310 1.00 0.00 C ATOM 0 H ALA A 8 14.833 -5.840 -6.533 1.00 0.00 H new ATOM 0 HA ALA A 8 14.803 -8.541 -7.076 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.994 -8.761 -4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.586 -7.372 -5.862 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.492 -7.110 -4.483 1.00 0.00 H new ATOM 131 N CYS A 9 12.743 -9.523 -6.138 1.00 0.00 N ATOM 132 CA CYS A 9 11.603 -10.213 -5.548 1.00 0.00 C ATOM 133 C CYS A 9 12.039 -11.518 -4.888 1.00 0.00 C ATOM 134 O CYS A 9 12.895 -12.232 -5.408 1.00 0.00 O ATOM 135 CB CYS A 9 10.544 -10.497 -6.614 1.00 0.00 C ATOM 136 SG CYS A 9 11.045 -11.742 -7.847 1.00 0.00 S ATOM 0 H CYS A 9 13.013 -9.867 -7.059 1.00 0.00 H new ATOM 0 HA CYS A 9 11.174 -9.565 -4.784 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.631 -10.834 -6.123 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.304 -9.567 -7.129 1.00 0.00 H new ATOM 141 N ASN A 10 11.443 -11.823 -3.740 1.00 0.00 N ATOM 142 CA ASN A 10 11.770 -13.042 -3.009 1.00 0.00 C ATOM 143 C ASN A 10 10.503 -13.772 -2.575 1.00 0.00 C ATOM 144 O ASN A 10 9.416 -13.198 -2.511 1.00 0.00 O ATOM 145 CB ASN A 10 12.627 -12.712 -1.784 1.00 0.00 C ATOM 146 CG ASN A 10 14.108 -12.681 -2.107 1.00 0.00 C ATOM 147 OD1 ASN A 10 14.817 -13.670 -1.921 1.00 0.00 O ATOM 148 ND2 ASN A 10 14.584 -11.540 -2.592 1.00 0.00 N ATOM 0 H ASN A 10 10.731 -11.243 -3.296 1.00 0.00 H new ATOM 0 HA ASN A 10 12.335 -13.695 -3.674 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.325 -11.745 -1.382 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.443 -13.452 -1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.573 -11.459 -2.826 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.960 -10.745 -2.730 1.00 0.00 H new ATOM 155 N PRO A 11 10.644 -15.071 -2.269 1.00 0.00 N ATOM 156 CA PRO A 11 9.522 -15.908 -1.835 1.00 0.00 C ATOM 157 C PRO A 11 9.023 -15.533 -0.443 1.00 0.00 C ATOM 158 O PRO A 11 7.907 -15.880 -0.060 1.00 0.00 O ATOM 159 CB PRO A 11 10.115 -17.320 -1.828 1.00 0.00 C ATOM 160 CG PRO A 11 11.577 -17.115 -1.634 1.00 0.00 C ATOM 161 CD PRO A 11 11.910 -15.821 -2.322 1.00 0.00 C ATOM 0 HA PRO A 11 8.655 -15.798 -2.487 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.690 -17.924 -1.026 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.909 -17.841 -2.763 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.827 -17.069 -0.574 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.147 -17.941 -2.060 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.713 -15.290 -1.812 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.238 -15.984 -3.349 1.00 0.00 H new ATOM 169 N SER A 12 9.858 -14.823 0.308 1.00 0.00 N ATOM 170 CA SER A 12 9.503 -14.404 1.659 1.00 0.00 C ATOM 171 C SER A 12 8.955 -12.980 1.659 1.00 0.00 C ATOM 172 O SER A 12 8.161 -12.609 2.523 1.00 0.00 O ATOM 173 CB SER A 12 10.721 -14.494 2.580 1.00 0.00 C ATOM 174 OG SER A 12 10.327 -14.687 3.928 1.00 0.00 O ATOM 0 H SER A 12 10.785 -14.526 0.004 1.00 0.00 H new ATOM 0 HA SER A 12 8.727 -15.074 2.029 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.361 -15.318 2.263 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.312 -13.582 2.497 1.00 0.00 H new ATOM 0 HG SER A 12 11.123 -14.743 4.497 1.00 0.00 H new ATOM 180 N ASN A 13 9.386 -12.186 0.684 1.00 0.00 N ATOM 181 CA ASN A 13 8.939 -10.803 0.571 1.00 0.00 C ATOM 182 C ASN A 13 8.084 -10.607 -0.677 1.00 0.00 C ATOM 183 O ASN A 13 8.402 -9.785 -1.537 1.00 0.00 O ATOM 184 CB ASN A 13 10.143 -9.858 0.532 1.00 0.00 C ATOM 185 CG ASN A 13 9.825 -8.493 1.109 1.00 0.00 C ATOM 186 OD1 ASN A 13 9.199 -8.383 2.164 1.00 0.00 O ATOM 187 ND2 ASN A 13 10.256 -7.444 0.419 1.00 0.00 N ATOM 0 H ASN A 13 10.044 -12.477 -0.039 1.00 0.00 H new ATOM 0 HA ASN A 13 8.331 -10.571 1.446 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.968 -10.302 1.089 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.479 -9.744 -0.499 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.072 -6.500 0.758 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.771 -7.582 -0.451 1.00 0.00 H new ATOM 194 N ASP A 14 6.998 -11.367 -0.769 1.00 0.00 N ATOM 195 CA ASP A 14 6.096 -11.276 -1.910 1.00 0.00 C ATOM 196 C ASP A 14 5.205 -10.042 -1.803 1.00 0.00 C ATOM 197 O ASP A 14 3.980 -10.152 -1.759 1.00 0.00 O ATOM 198 CB ASP A 14 5.234 -12.536 -2.007 1.00 0.00 C ATOM 199 CG ASP A 14 4.486 -12.826 -0.721 1.00 0.00 C ATOM 200 OD1 ASP A 14 4.392 -11.916 0.128 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.996 -13.964 -0.563 1.00 0.00 O ATOM 0 H ASP A 14 6.721 -12.053 -0.067 1.00 0.00 H new ATOM 0 HA ASP A 14 6.700 -11.188 -2.813 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.519 -12.422 -2.822 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.867 -13.388 -2.256 1.00 0.00 H new ATOM 206 N GLN A 15 5.830 -8.870 -1.760 1.00 0.00 N ATOM 207 CA GLN A 15 5.093 -7.616 -1.655 1.00 0.00 C ATOM 208 C GLN A 15 4.656 -7.125 -3.031 1.00 0.00 C ATOM 209 O GLN A 15 3.770 -6.278 -3.147 1.00 0.00 O ATOM 210 CB GLN A 15 5.952 -6.551 -0.970 1.00 0.00 C ATOM 211 CG GLN A 15 6.066 -6.737 0.534 1.00 0.00 C ATOM 212 CD GLN A 15 6.959 -5.698 1.185 1.00 0.00 C ATOM 213 OE1 GLN A 15 7.322 -4.699 0.564 1.00 0.00 O ATOM 214 NE2 GLN A 15 7.317 -5.929 2.442 1.00 0.00 N ATOM 0 H GLN A 15 6.844 -8.762 -1.796 1.00 0.00 H new ATOM 0 HA GLN A 15 4.202 -7.797 -1.054 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.951 -6.566 -1.406 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.529 -5.568 -1.175 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.072 -6.686 0.979 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.459 -7.732 0.744 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.993 -6.771 2.918 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.917 -5.265 2.932 1.00 0.00 H new ATOM 223 N CYS A 16 5.283 -7.662 -4.072 1.00 0.00 N ATOM 224 CA CYS A 16 4.959 -7.279 -5.441 1.00 0.00 C ATOM 225 C CYS A 16 3.457 -7.369 -5.691 1.00 0.00 C ATOM 226 O CYS A 16 2.822 -8.376 -5.374 1.00 0.00 O ATOM 227 CB CYS A 16 5.706 -8.173 -6.433 1.00 0.00 C ATOM 228 SG CYS A 16 7.200 -7.409 -7.144 1.00 0.00 S ATOM 0 H CYS A 16 6.019 -8.364 -3.994 1.00 0.00 H new ATOM 0 HA CYS A 16 5.272 -6.245 -5.586 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.988 -9.098 -5.931 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.029 -8.444 -7.243 1.00 0.00 H new ATOM 233 N CYS A 17 2.893 -6.310 -6.261 1.00 0.00 N ATOM 234 CA CYS A 17 1.465 -6.267 -6.553 1.00 0.00 C ATOM 235 C CYS A 17 1.093 -7.314 -7.599 1.00 0.00 C ATOM 236 O CYS A 17 1.139 -7.052 -8.801 1.00 0.00 O ATOM 237 CB CYS A 17 1.066 -4.875 -7.046 1.00 0.00 C ATOM 238 SG CYS A 17 0.385 -3.794 -5.747 1.00 0.00 S ATOM 0 H CYS A 17 3.403 -5.469 -6.530 1.00 0.00 H new ATOM 0 HA CYS A 17 0.924 -6.489 -5.633 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.939 -4.392 -7.485 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.327 -4.980 -7.841 1.00 0.00 H new ATOM 243 N LYS A 18 0.723 -8.502 -7.132 1.00 0.00 N ATOM 244 CA LYS A 18 0.340 -9.590 -8.025 1.00 0.00 C ATOM 245 C LYS A 18 -1.103 -9.429 -8.491 1.00 0.00 C ATOM 246 O LYS A 18 -1.607 -10.237 -9.271 1.00 0.00 O ATOM 247 CB LYS A 18 0.513 -10.938 -7.322 1.00 0.00 C ATOM 248 CG LYS A 18 1.892 -11.549 -7.507 1.00 0.00 C ATOM 249 CD LYS A 18 1.945 -12.975 -6.987 1.00 0.00 C ATOM 250 CE LYS A 18 1.364 -13.957 -7.992 1.00 0.00 C ATOM 251 NZ LYS A 18 -0.087 -14.199 -7.758 1.00 0.00 N ATOM 0 H LYS A 18 0.680 -8.736 -6.140 1.00 0.00 H new ATOM 0 HA LYS A 18 0.991 -9.556 -8.899 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.322 -10.810 -6.257 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.237 -11.634 -7.699 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.158 -11.536 -8.564 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.632 -10.943 -6.985 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.978 -13.245 -6.768 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.392 -13.042 -6.050 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.510 -13.572 -9.001 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.904 -14.902 -7.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.244 -15.209 -7.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.406 -13.637 -6.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.626 -13.921 -8.603 1.00 0.00 H new ATOM 265 N SER A 19 -1.763 -8.381 -8.009 1.00 0.00 N ATOM 266 CA SER A 19 -3.149 -8.116 -8.375 1.00 0.00 C ATOM 267 C SER A 19 -3.225 -7.140 -9.546 1.00 0.00 C ATOM 268 O SER A 19 -4.301 -6.887 -10.088 1.00 0.00 O ATOM 269 CB SER A 19 -3.916 -7.553 -7.177 1.00 0.00 C ATOM 270 OG SER A 19 -5.302 -7.829 -7.284 1.00 0.00 O ATOM 0 H SER A 19 -1.360 -7.701 -7.364 1.00 0.00 H new ATOM 0 HA SER A 19 -3.605 -9.058 -8.680 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.526 -7.985 -6.256 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.760 -6.476 -7.115 1.00 0.00 H new ATOM 0 HG SER A 19 -5.770 -7.460 -6.506 1.00 0.00 H new ATOM 276 N SER A 20 -2.075 -6.596 -9.930 1.00 0.00 N ATOM 277 CA SER A 20 -2.010 -5.645 -11.033 1.00 0.00 C ATOM 278 C SER A 20 -1.255 -6.239 -12.218 1.00 0.00 C ATOM 279 O SER A 20 -1.858 -6.769 -13.152 1.00 0.00 O ATOM 280 CB SER A 20 -1.332 -4.350 -10.579 1.00 0.00 C ATOM 281 OG SER A 20 -2.292 -3.357 -10.262 1.00 0.00 O ATOM 0 H SER A 20 -1.175 -6.798 -9.493 1.00 0.00 H new ATOM 0 HA SER A 20 -3.029 -5.422 -11.348 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.708 -4.548 -9.708 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.673 -3.985 -11.367 1.00 0.00 H new ATOM 0 HG SER A 20 -1.834 -2.540 -9.973 1.00 0.00 H new ATOM 287 N LYS A 21 0.070 -6.147 -12.175 1.00 0.00 N ATOM 288 CA LYS A 21 0.910 -6.675 -13.243 1.00 0.00 C ATOM 289 C LYS A 21 2.324 -6.944 -12.739 1.00 0.00 C ATOM 290 O LYS A 21 3.252 -7.121 -13.530 1.00 0.00 O ATOM 291 CB LYS A 21 0.953 -5.695 -14.417 1.00 0.00 C ATOM 292 CG LYS A 21 1.054 -4.240 -13.993 1.00 0.00 C ATOM 293 CD LYS A 21 -0.285 -3.531 -14.110 1.00 0.00 C ATOM 294 CE LYS A 21 -0.568 -3.107 -15.543 1.00 0.00 C ATOM 295 NZ LYS A 21 0.279 -1.953 -15.957 1.00 0.00 N ATOM 0 H LYS A 21 0.586 -5.711 -11.411 1.00 0.00 H new ATOM 0 HA LYS A 21 0.478 -7.617 -13.580 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.805 -5.939 -15.052 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.056 -5.827 -15.022 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.408 -4.184 -12.964 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.792 -3.730 -14.612 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.079 -4.191 -13.761 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.292 -2.655 -13.462 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.389 -3.948 -16.213 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.620 -2.839 -15.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.107 -1.533 -16.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.286 -1.239 -15.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.250 -2.281 -16.133 1.00 0.00 H new ATOM 309 N LEU A 22 2.482 -6.976 -11.421 1.00 0.00 N ATOM 310 CA LEU A 22 3.784 -7.225 -10.812 1.00 0.00 C ATOM 311 C LEU A 22 3.880 -8.660 -10.302 1.00 0.00 C ATOM 312 O LEU A 22 3.337 -8.993 -9.248 1.00 0.00 O ATOM 313 CB LEU A 22 4.028 -6.246 -9.662 1.00 0.00 C ATOM 314 CG LEU A 22 3.525 -4.818 -9.879 1.00 0.00 C ATOM 315 CD1 LEU A 22 4.071 -3.891 -8.805 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.913 -4.320 -11.264 1.00 0.00 C ATOM 0 H LEU A 22 1.725 -6.833 -10.753 1.00 0.00 H new ATOM 0 HA LEU A 22 4.549 -7.077 -11.575 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.554 -6.645 -8.765 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.099 -6.207 -9.466 1.00 0.00 H new ATOM 0 HG LEU A 22 2.437 -4.822 -9.808 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.703 -2.879 -8.976 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.742 -4.236 -7.825 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.160 -3.892 -8.843 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.547 -3.302 -11.401 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.998 -4.332 -11.364 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.472 -4.969 -12.021 1.00 0.00 H new ATOM 328 N VAL A 23 4.577 -9.505 -11.055 1.00 0.00 N ATOM 329 CA VAL A 23 4.748 -10.903 -10.678 1.00 0.00 C ATOM 330 C VAL A 23 6.224 -11.281 -10.625 1.00 0.00 C ATOM 331 O VAL A 23 6.970 -11.049 -11.577 1.00 0.00 O ATOM 332 CB VAL A 23 4.023 -11.842 -11.660 1.00 0.00 C ATOM 333 CG1 VAL A 23 4.127 -13.286 -11.194 1.00 0.00 C ATOM 334 CG2 VAL A 23 2.568 -11.427 -11.818 1.00 0.00 C ATOM 0 H VAL A 23 5.033 -9.246 -11.930 1.00 0.00 H new ATOM 0 HA VAL A 23 4.311 -11.019 -9.686 1.00 0.00 H new ATOM 0 HB VAL A 23 4.507 -11.764 -12.634 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.609 -13.935 -11.900 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.176 -13.576 -11.138 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.670 -13.384 -10.209 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.071 -12.101 -12.515 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.069 -11.474 -10.850 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.520 -10.408 -12.202 1.00 0.00 H new ATOM 344 N CYS A 24 6.639 -11.866 -9.507 1.00 0.00 N ATOM 345 CA CYS A 24 8.026 -12.278 -9.328 1.00 0.00 C ATOM 346 C CYS A 24 8.467 -13.209 -10.455 1.00 0.00 C ATOM 347 O CYS A 24 8.097 -14.383 -10.484 1.00 0.00 O ATOM 348 CB CYS A 24 8.204 -12.974 -7.978 1.00 0.00 C ATOM 349 SG CYS A 24 9.933 -13.382 -7.573 1.00 0.00 S ATOM 0 H CYS A 24 6.034 -12.066 -8.710 1.00 0.00 H new ATOM 0 HA CYS A 24 8.650 -11.384 -9.353 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.800 -12.332 -7.195 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.615 -13.891 -7.974 1.00 0.00 H new ATOM 354 N SER A 25 9.258 -12.677 -11.380 1.00 0.00 N ATOM 355 CA SER A 25 9.746 -13.458 -12.510 1.00 0.00 C ATOM 356 C SER A 25 10.367 -14.769 -12.037 1.00 0.00 C ATOM 357 O SER A 25 11.062 -14.808 -11.021 1.00 0.00 O ATOM 358 CB SER A 25 10.773 -12.653 -13.309 1.00 0.00 C ATOM 359 OG SER A 25 10.737 -13.000 -14.682 1.00 0.00 O ATOM 0 H SER A 25 9.575 -11.708 -11.369 1.00 0.00 H new ATOM 0 HA SER A 25 8.897 -13.689 -13.153 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.573 -11.588 -13.195 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.771 -12.835 -12.911 1.00 0.00 H new ATOM 0 HG SER A 25 11.401 -12.471 -15.171 1.00 0.00 H new ATOM 365 N ARG A 26 10.112 -15.840 -12.781 1.00 0.00 N ATOM 366 CA ARG A 26 10.645 -17.153 -12.437 1.00 0.00 C ATOM 367 C ARG A 26 12.103 -17.278 -12.869 1.00 0.00 C ATOM 368 O ARG A 26 12.948 -17.753 -12.109 1.00 0.00 O ATOM 369 CB ARG A 26 9.811 -18.253 -13.096 1.00 0.00 C ATOM 370 CG ARG A 26 8.432 -18.423 -12.481 1.00 0.00 C ATOM 371 CD ARG A 26 8.473 -19.334 -11.264 1.00 0.00 C ATOM 372 NE ARG A 26 8.503 -20.746 -11.638 1.00 0.00 N ATOM 373 CZ ARG A 26 8.652 -21.735 -10.764 1.00 0.00 C ATOM 374 NH1 ARG A 26 8.784 -21.468 -9.472 1.00 0.00 N ATOM 375 NH2 ARG A 26 8.669 -22.994 -11.181 1.00 0.00 N ATOM 0 H ARG A 26 9.540 -15.825 -13.625 1.00 0.00 H new ATOM 0 HA ARG A 26 10.594 -17.266 -11.354 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.701 -18.028 -14.157 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.350 -19.198 -13.025 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.038 -17.448 -12.194 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.750 -18.837 -13.224 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.353 -19.099 -10.665 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.601 -19.143 -10.639 1.00 0.00 H new ATOM 0 HE ARG A 26 8.404 -20.985 -12.625 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.771 -20.501 -9.147 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.898 -22.229 -8.803 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.568 -23.204 -12.174 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.784 -23.752 -10.509 1.00 0.00 H new ATOM 389 N LYS A 27 12.392 -16.849 -14.093 1.00 0.00 N ATOM 390 CA LYS A 27 13.747 -16.912 -14.626 1.00 0.00 C ATOM 391 C LYS A 27 14.669 -15.950 -13.884 1.00 0.00 C ATOM 392 O LYS A 27 15.693 -16.355 -13.332 1.00 0.00 O ATOM 393 CB LYS A 27 13.745 -16.582 -16.121 1.00 0.00 C ATOM 394 CG LYS A 27 14.904 -17.201 -16.882 1.00 0.00 C ATOM 395 CD LYS A 27 16.198 -16.442 -16.641 1.00 0.00 C ATOM 396 CE LYS A 27 17.325 -16.968 -17.516 1.00 0.00 C ATOM 397 NZ LYS A 27 17.129 -16.608 -18.948 1.00 0.00 N ATOM 0 H LYS A 27 11.705 -16.454 -14.735 1.00 0.00 H new ATOM 0 HA LYS A 27 14.119 -17.927 -14.484 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.808 -16.926 -16.559 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.776 -15.500 -16.246 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.028 -18.240 -16.576 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.678 -17.208 -17.948 1.00 0.00 H new ATOM 0 HD2 LYS A 27 16.043 -15.382 -16.844 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.481 -16.527 -15.592 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.275 -16.564 -17.167 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.385 -18.052 -17.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.992 -16.833 -19.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.330 -17.149 -19.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.929 -15.590 -19.026 1.00 0.00 H new ATOM 411 N THR A 28 14.299 -14.673 -13.872 1.00 0.00 N ATOM 412 CA THR A 28 15.092 -13.653 -13.197 1.00 0.00 C ATOM 413 C THR A 28 14.690 -13.524 -11.733 1.00 0.00 C ATOM 414 O THR A 28 13.694 -14.103 -11.299 1.00 0.00 O ATOM 415 CB THR A 28 14.943 -12.281 -13.882 1.00 0.00 C ATOM 416 OG1 THR A 28 13.632 -11.756 -13.646 1.00 0.00 O ATOM 417 CG2 THR A 28 15.189 -12.394 -15.379 1.00 0.00 C ATOM 0 H THR A 28 13.454 -14.321 -14.323 1.00 0.00 H new ATOM 0 HA THR A 28 16.133 -13.970 -13.258 1.00 0.00 H new ATOM 0 HB THR A 28 15.686 -11.605 -13.459 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.579 -10.841 -13.992 1.00 0.00 H new ATOM 0 HG21 THR A 28 15.078 -11.413 -15.841 1.00 0.00 H new ATOM 0 HG22 THR A 28 16.198 -12.766 -15.555 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.467 -13.084 -15.815 1.00 0.00 H new ATOM 425 N ARG A 29 15.470 -12.760 -10.975 1.00 0.00 N ATOM 426 CA ARG A 29 15.195 -12.556 -9.558 1.00 0.00 C ATOM 427 C ARG A 29 14.429 -11.255 -9.335 1.00 0.00 C ATOM 428 O ARG A 29 14.012 -10.952 -8.217 1.00 0.00 O ATOM 429 CB ARG A 29 16.501 -12.533 -8.761 1.00 0.00 C ATOM 430 CG ARG A 29 17.350 -13.780 -8.949 1.00 0.00 C ATOM 431 CD ARG A 29 18.152 -14.101 -7.697 1.00 0.00 C ATOM 432 NE ARG A 29 19.365 -13.294 -7.602 1.00 0.00 N ATOM 433 CZ ARG A 29 20.031 -13.098 -6.469 1.00 0.00 C ATOM 434 NH1 ARG A 29 19.603 -13.648 -5.342 1.00 0.00 N ATOM 435 NH2 ARG A 29 21.127 -12.351 -6.464 1.00 0.00 N ATOM 0 H ARG A 29 16.297 -12.272 -11.319 1.00 0.00 H new ATOM 0 HA ARG A 29 14.579 -13.385 -9.210 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.082 -11.660 -9.057 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.269 -12.418 -7.702 1.00 0.00 H new ATOM 0 HG2 ARG A 29 16.708 -14.625 -9.198 1.00 0.00 H new ATOM 0 HG3 ARG A 29 18.028 -13.637 -9.790 1.00 0.00 H new ATOM 0 HD2 ARG A 29 17.533 -13.930 -6.816 1.00 0.00 H new ATOM 0 HD3 ARG A 29 18.419 -15.158 -7.699 1.00 0.00 H new ATOM 0 HE ARG A 29 19.721 -12.857 -8.452 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.761 -14.223 -5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 29 20.116 -13.496 -4.473 1.00 0.00 H new ATOM 0 HH21 ARG A 29 21.459 -11.927 -7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 29 21.638 -12.201 -5.594 1.00 0.00 H new ATOM 449 N TRP A 30 14.247 -10.491 -10.406 1.00 0.00 N ATOM 450 CA TRP A 30 13.531 -9.223 -10.327 1.00 0.00 C ATOM 451 C TRP A 30 12.099 -9.374 -10.829 1.00 0.00 C ATOM 452 O TRP A 30 11.837 -10.121 -11.772 1.00 0.00 O ATOM 453 CB TRP A 30 14.259 -8.151 -11.141 1.00 0.00 C ATOM 454 CG TRP A 30 14.577 -8.582 -12.541 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.685 -8.821 -13.547 1.00 0.00 C ATOM 456 CD2 TRP A 30 15.877 -8.826 -13.088 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.352 -9.199 -14.687 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.698 -9.209 -14.432 1.00 0.00 C ATOM 459 CE3 TRP A 30 17.175 -8.756 -12.575 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.769 -9.522 -15.265 1.00 0.00 C ATOM 461 CZ3 TRP A 30 18.236 -9.067 -13.403 1.00 0.00 C ATOM 462 CH2 TRP A 30 18.028 -9.445 -14.736 1.00 0.00 C ATOM 0 H TRP A 30 14.585 -10.727 -11.339 1.00 0.00 H new ATOM 0 HA TRP A 30 13.499 -8.917 -9.281 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.644 -7.252 -11.176 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.185 -7.884 -10.631 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.613 -8.727 -13.459 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.916 -9.434 -15.579 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.346 -8.464 -11.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.611 -9.815 -16.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.243 -9.018 -13.016 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.879 -9.680 -15.358 1.00 0.00 H new ATOM 473 N CYS A 31 11.176 -8.661 -10.193 1.00 0.00 N ATOM 474 CA CYS A 31 9.770 -8.715 -10.574 1.00 0.00 C ATOM 475 C CYS A 31 9.576 -8.232 -12.009 1.00 0.00 C ATOM 476 O CYS A 31 10.213 -7.273 -12.443 1.00 0.00 O ATOM 477 CB CYS A 31 8.928 -7.866 -9.620 1.00 0.00 C ATOM 478 SG CYS A 31 7.955 -8.836 -8.424 1.00 0.00 S ATOM 0 H CYS A 31 11.377 -8.038 -9.410 1.00 0.00 H new ATOM 0 HA CYS A 31 9.442 -9.753 -10.511 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.587 -7.191 -9.074 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.250 -7.245 -10.205 1.00 0.00 H new ATOM 483 N ALA A 32 8.693 -8.905 -12.739 1.00 0.00 N ATOM 484 CA ALA A 32 8.413 -8.543 -14.123 1.00 0.00 C ATOM 485 C ALA A 32 6.912 -8.433 -14.370 1.00 0.00 C ATOM 486 O ALA A 32 6.109 -8.592 -13.450 1.00 0.00 O ATOM 487 CB ALA A 32 9.032 -9.561 -15.070 1.00 0.00 C ATOM 0 H ALA A 32 8.159 -9.703 -12.395 1.00 0.00 H new ATOM 0 HA ALA A 32 8.858 -7.567 -14.314 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.815 -9.278 -16.100 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.111 -9.588 -14.921 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.613 -10.547 -14.868 1.00 0.00 H new ATOM 493 N TYR A 33 6.540 -8.160 -15.615 1.00 0.00 N ATOM 494 CA TYR A 33 5.135 -8.026 -15.981 1.00 0.00 C ATOM 495 C TYR A 33 4.747 -9.056 -17.038 1.00 0.00 C ATOM 496 O TYR A 33 5.401 -9.175 -18.073 1.00 0.00 O ATOM 497 CB TYR A 33 4.855 -6.615 -16.501 1.00 0.00 C ATOM 498 CG TYR A 33 5.816 -6.164 -17.577 1.00 0.00 C ATOM 499 CD1 TYR A 33 7.039 -5.593 -17.249 1.00 0.00 C ATOM 500 CD2 TYR A 33 5.502 -6.310 -18.923 1.00 0.00 C ATOM 501 CE1 TYR A 33 7.921 -5.179 -18.228 1.00 0.00 C ATOM 502 CE2 TYR A 33 6.378 -5.900 -19.910 1.00 0.00 C ATOM 503 CZ TYR A 33 7.586 -5.334 -19.557 1.00 0.00 C ATOM 504 OH TYR A 33 8.461 -4.924 -20.536 1.00 0.00 O ATOM 0 H TYR A 33 7.192 -8.027 -16.388 1.00 0.00 H new ATOM 0 HA TYR A 33 4.534 -8.204 -15.089 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.839 -6.577 -16.894 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.901 -5.914 -15.668 1.00 0.00 H new ATOM 0 HD1 TYR A 33 7.305 -5.471 -16.209 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.557 -6.752 -19.202 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.867 -4.736 -17.954 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.119 -6.022 -20.951 1.00 0.00 H new ATOM 0 HH TYR A 33 8.074 -5.105 -21.418 1.00 0.00 H new