USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 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 172:sc= 0.893 USER MOD Single : A 7 LYS NZ :NH3+ 135:sc= -0.141 (180deg=-0.74) USER MOD Single : A 10 ASN : amide:sc= -0.0385 K(o=-0.039,f=-2.1!) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0568 USER MOD Single : A 13 ASN : amide:sc= -0.928 K(o=-0.93,f=-6.6!) USER MOD Single : A 15 GLN : amide:sc=-0.00915 X(o=-0.0091,f=-0.24) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -33:sc= 0.0735 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.248 -1.505 -2.428 1.00 0.00 N ATOM 17 CA CYS A 2 3.824 -2.742 -2.941 1.00 0.00 C ATOM 18 C CYS A 2 5.079 -2.459 -3.762 1.00 0.00 C ATOM 19 O CYS A 2 5.330 -1.320 -4.159 1.00 0.00 O ATOM 20 CB CYS A 2 2.799 -3.490 -3.797 1.00 0.00 C ATOM 21 SG CYS A 2 2.059 -2.482 -5.120 1.00 0.00 S ATOM 0 HA CYS A 2 4.101 -3.365 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.280 -4.360 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.004 -3.862 -3.151 1.00 0.00 H new ATOM 26 N LEU A 3 5.863 -3.502 -4.013 1.00 0.00 N ATOM 27 CA LEU A 3 7.092 -3.366 -4.787 1.00 0.00 C ATOM 28 C LEU A 3 6.794 -2.872 -6.199 1.00 0.00 C ATOM 29 O LEU A 3 5.634 -2.724 -6.583 1.00 0.00 O ATOM 30 CB LEU A 3 7.830 -4.705 -4.848 1.00 0.00 C ATOM 31 CG LEU A 3 8.785 -4.997 -3.691 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.270 -4.374 -2.403 1.00 0.00 C ATOM 33 CD2 LEU A 3 8.973 -6.498 -3.521 1.00 0.00 C ATOM 0 H LEU A 3 5.670 -4.451 -3.692 1.00 0.00 H new ATOM 0 HA LEU A 3 7.726 -2.631 -4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.090 -5.504 -4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.396 -4.743 -5.779 1.00 0.00 H new ATOM 0 HG LEU A 3 9.753 -4.553 -3.923 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.963 -4.593 -1.591 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.187 -3.294 -2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.290 -4.788 -2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.656 -6.688 -2.693 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.010 -6.964 -3.311 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.388 -6.919 -4.437 1.00 0.00 H new ATOM 45 N GLU A 4 7.849 -2.621 -6.968 1.00 0.00 N ATOM 46 CA GLU A 4 7.700 -2.145 -8.338 1.00 0.00 C ATOM 47 C GLU A 4 8.359 -3.106 -9.323 1.00 0.00 C ATOM 48 O GLU A 4 8.726 -4.225 -8.963 1.00 0.00 O ATOM 49 CB GLU A 4 8.308 -0.749 -8.486 1.00 0.00 C ATOM 50 CG GLU A 4 9.821 -0.726 -8.344 1.00 0.00 C ATOM 51 CD GLU A 4 10.275 -0.094 -7.043 1.00 0.00 C ATOM 52 OE1 GLU A 4 9.483 -0.085 -6.078 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.425 0.392 -6.990 1.00 0.00 O ATOM 0 H GLU A 4 8.816 -2.739 -6.665 1.00 0.00 H new ATOM 0 HA GLU A 4 6.635 -2.095 -8.564 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.037 -0.345 -9.462 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.871 -0.090 -7.736 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.203 -1.745 -8.401 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.252 -0.176 -9.181 1.00 0.00 H new ATOM 60 N ILE A 5 8.506 -2.661 -10.566 1.00 0.00 N ATOM 61 CA ILE A 5 9.121 -3.481 -11.603 1.00 0.00 C ATOM 62 C ILE A 5 10.642 -3.455 -11.494 1.00 0.00 C ATOM 63 O ILE A 5 11.234 -2.427 -11.163 1.00 0.00 O ATOM 64 CB ILE A 5 8.710 -3.010 -13.010 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.301 -3.501 -13.345 1.00 0.00 C ATOM 66 CG2 ILE A 5 9.709 -3.504 -14.046 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.204 -5.003 -13.497 1.00 0.00 C ATOM 0 H ILE A 5 8.208 -1.737 -10.880 1.00 0.00 H new ATOM 0 HA ILE A 5 8.766 -4.500 -11.452 1.00 0.00 H new ATOM 0 HB ILE A 5 8.708 -1.920 -13.026 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.617 -3.179 -12.560 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.971 -3.028 -14.270 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.405 -3.163 -15.036 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.698 -3.110 -13.814 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.740 -4.593 -14.031 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.177 -5.279 -13.734 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.863 -5.331 -14.301 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.503 -5.483 -12.565 1.00 0.00 H new ATOM 79 N PHE A 6 11.270 -4.592 -11.776 1.00 0.00 N ATOM 80 CA PHE A 6 12.722 -4.699 -11.710 1.00 0.00 C ATOM 81 C PHE A 6 13.205 -4.680 -10.263 1.00 0.00 C ATOM 82 O PHE A 6 14.359 -4.356 -9.985 1.00 0.00 O ATOM 83 CB PHE A 6 13.375 -3.558 -12.493 1.00 0.00 C ATOM 84 CG PHE A 6 14.747 -3.891 -13.006 1.00 0.00 C ATOM 85 CD1 PHE A 6 14.932 -4.933 -13.901 1.00 0.00 C ATOM 86 CD2 PHE A 6 15.851 -3.162 -12.595 1.00 0.00 C ATOM 87 CE1 PHE A 6 16.192 -5.242 -14.376 1.00 0.00 C ATOM 88 CE2 PHE A 6 17.114 -3.467 -13.067 1.00 0.00 C ATOM 89 CZ PHE A 6 17.285 -4.509 -13.958 1.00 0.00 C ATOM 0 H PHE A 6 10.796 -5.452 -12.052 1.00 0.00 H new ATOM 0 HA PHE A 6 13.011 -5.650 -12.158 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.735 -3.293 -13.335 1.00 0.00 H new ATOM 0 HB3 PHE A 6 13.439 -2.678 -11.852 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.081 -5.510 -14.231 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.724 -2.347 -11.898 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.322 -6.056 -15.074 1.00 0.00 H new ATOM 0 HE2 PHE A 6 17.967 -2.891 -12.739 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.271 -4.750 -14.327 1.00 0.00 H new ATOM 99 N LYS A 7 12.311 -5.029 -9.343 1.00 0.00 N ATOM 100 CA LYS A 7 12.643 -5.054 -7.924 1.00 0.00 C ATOM 101 C LYS A 7 12.923 -6.478 -7.455 1.00 0.00 C ATOM 102 O LYS A 7 12.133 -7.389 -7.701 1.00 0.00 O ATOM 103 CB LYS A 7 11.502 -4.450 -7.102 1.00 0.00 C ATOM 104 CG LYS A 7 11.737 -3.002 -6.708 1.00 0.00 C ATOM 105 CD LYS A 7 12.442 -2.896 -5.366 1.00 0.00 C ATOM 106 CE LYS A 7 13.925 -3.211 -5.490 1.00 0.00 C ATOM 107 NZ LYS A 7 14.613 -2.284 -6.431 1.00 0.00 N ATOM 0 H LYS A 7 11.351 -5.298 -9.556 1.00 0.00 H new ATOM 0 HA LYS A 7 13.544 -4.459 -7.777 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.577 -4.516 -7.676 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.361 -5.045 -6.200 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.335 -2.508 -7.474 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.783 -2.477 -6.661 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.315 -1.890 -4.965 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.981 -3.583 -4.656 1.00 0.00 H new ATOM 0 HE2 LYS A 7 14.393 -3.145 -4.508 1.00 0.00 H new ATOM 0 HE3 LYS A 7 14.051 -4.237 -5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 15.509 -1.964 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.807 -2.778 -7.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.004 -1.461 -6.616 1.00 0.00 H new ATOM 121 N ALA A 8 14.051 -6.662 -6.778 1.00 0.00 N ATOM 122 CA ALA A 8 14.433 -7.975 -6.271 1.00 0.00 C ATOM 123 C ALA A 8 13.280 -8.630 -5.519 1.00 0.00 C ATOM 124 O ALA A 8 12.984 -8.268 -4.379 1.00 0.00 O ATOM 125 CB ALA A 8 15.655 -7.859 -5.372 1.00 0.00 C ATOM 0 H ALA A 8 14.717 -5.919 -6.568 1.00 0.00 H new ATOM 0 HA ALA A 8 14.682 -8.608 -7.123 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.929 -8.847 -5.001 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.486 -7.442 -5.940 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.427 -7.206 -4.530 1.00 0.00 H new ATOM 131 N CYS A 9 12.631 -9.594 -6.162 1.00 0.00 N ATOM 132 CA CYS A 9 11.509 -10.299 -5.555 1.00 0.00 C ATOM 133 C CYS A 9 11.970 -11.602 -4.908 1.00 0.00 C ATOM 134 O CYS A 9 12.897 -12.251 -5.390 1.00 0.00 O ATOM 135 CB CYS A 9 10.434 -10.590 -6.604 1.00 0.00 C ATOM 136 SG CYS A 9 10.960 -11.754 -7.904 1.00 0.00 S ATOM 0 H CYS A 9 12.863 -9.905 -7.105 1.00 0.00 H new ATOM 0 HA CYS A 9 11.087 -9.659 -4.780 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.553 -10.994 -6.104 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.134 -9.652 -7.071 1.00 0.00 H new ATOM 141 N ASN A 10 11.317 -11.977 -3.814 1.00 0.00 N ATOM 142 CA ASN A 10 11.660 -13.202 -3.101 1.00 0.00 C ATOM 143 C ASN A 10 10.419 -13.835 -2.479 1.00 0.00 C ATOM 144 O ASN A 10 9.390 -13.187 -2.288 1.00 0.00 O ATOM 145 CB ASN A 10 12.696 -12.910 -2.013 1.00 0.00 C ATOM 146 CG ASN A 10 14.119 -13.060 -2.516 1.00 0.00 C ATOM 147 OD1 ASN A 10 14.658 -14.166 -2.567 1.00 0.00 O ATOM 148 ND2 ASN A 10 14.735 -11.944 -2.890 1.00 0.00 N ATOM 0 H ASN A 10 10.547 -11.450 -3.401 1.00 0.00 H new ATOM 0 HA ASN A 10 12.084 -13.904 -3.819 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.550 -11.897 -1.639 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.537 -13.586 -1.173 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.694 -11.982 -3.237 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.249 -11.049 -2.831 1.00 0.00 H new ATOM 155 N PRO A 11 10.517 -15.133 -2.154 1.00 0.00 N ATOM 156 CA PRO A 11 9.412 -15.883 -1.548 1.00 0.00 C ATOM 157 C PRO A 11 9.132 -15.444 -0.115 1.00 0.00 C ATOM 158 O PRO A 11 8.073 -15.740 0.439 1.00 0.00 O ATOM 159 CB PRO A 11 9.908 -17.330 -1.577 1.00 0.00 C ATOM 160 CG PRO A 11 11.394 -17.222 -1.586 1.00 0.00 C ATOM 161 CD PRO A 11 11.713 -15.968 -2.353 1.00 0.00 C ATOM 0 HA PRO A 11 8.474 -15.729 -2.081 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.557 -17.886 -0.708 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.544 -17.855 -2.460 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.788 -17.169 -0.571 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.846 -18.094 -2.058 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.611 -15.481 -1.972 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.887 -16.176 -3.409 1.00 0.00 H new ATOM 169 N SER A 12 10.087 -14.737 0.481 1.00 0.00 N ATOM 170 CA SER A 12 9.943 -14.261 1.851 1.00 0.00 C ATOM 171 C SER A 12 9.411 -12.832 1.877 1.00 0.00 C ATOM 172 O SER A 12 8.853 -12.383 2.877 1.00 0.00 O ATOM 173 CB SER A 12 11.286 -14.330 2.581 1.00 0.00 C ATOM 174 OG SER A 12 12.364 -14.121 1.686 1.00 0.00 O ATOM 0 H SER A 12 10.969 -14.481 0.036 1.00 0.00 H new ATOM 0 HA SER A 12 9.227 -14.906 2.360 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.314 -13.579 3.370 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.392 -15.302 3.063 1.00 0.00 H new ATOM 0 HG SER A 12 13.211 -14.168 2.177 1.00 0.00 H new ATOM 180 N ASN A 13 9.588 -12.121 0.767 1.00 0.00 N ATOM 181 CA ASN A 13 9.127 -10.742 0.661 1.00 0.00 C ATOM 182 C ASN A 13 8.110 -10.593 -0.466 1.00 0.00 C ATOM 183 O ASN A 13 8.341 -9.866 -1.433 1.00 0.00 O ATOM 184 CB ASN A 13 10.311 -9.803 0.423 1.00 0.00 C ATOM 185 CG ASN A 13 9.909 -8.341 0.474 1.00 0.00 C ATOM 186 OD1 ASN A 13 8.729 -8.014 0.602 1.00 0.00 O ATOM 187 ND2 ASN A 13 10.892 -7.454 0.372 1.00 0.00 N ATOM 0 H ASN A 13 10.047 -12.478 -0.071 1.00 0.00 H new ATOM 0 HA ASN A 13 8.643 -10.474 1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.078 -9.992 1.174 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.755 -10.021 -0.548 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.683 -6.456 0.398 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.856 -7.771 0.267 1.00 0.00 H new ATOM 194 N ASP A 14 6.985 -11.287 -0.336 1.00 0.00 N ATOM 195 CA ASP A 14 5.931 -11.232 -1.343 1.00 0.00 C ATOM 196 C ASP A 14 5.146 -9.929 -1.237 1.00 0.00 C ATOM 197 O ASP A 14 3.970 -9.931 -0.874 1.00 0.00 O ATOM 198 CB ASP A 14 4.987 -12.425 -1.190 1.00 0.00 C ATOM 199 CG ASP A 14 5.505 -13.667 -1.890 1.00 0.00 C ATOM 200 OD1 ASP A 14 5.439 -13.715 -3.136 1.00 0.00 O ATOM 201 OD2 ASP A 14 5.974 -14.590 -1.192 1.00 0.00 O ATOM 0 H ASP A 14 6.779 -11.895 0.457 1.00 0.00 H new ATOM 0 HA ASP A 14 6.399 -11.274 -2.326 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.847 -12.640 -0.131 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.009 -12.165 -1.594 1.00 0.00 H new ATOM 206 N GLN A 15 5.805 -8.819 -1.553 1.00 0.00 N ATOM 207 CA GLN A 15 5.168 -7.509 -1.491 1.00 0.00 C ATOM 208 C GLN A 15 4.727 -7.051 -2.878 1.00 0.00 C ATOM 209 O GLN A 15 3.845 -6.202 -3.012 1.00 0.00 O ATOM 210 CB GLN A 15 6.124 -6.481 -0.883 1.00 0.00 C ATOM 211 CG GLN A 15 6.177 -6.525 0.636 1.00 0.00 C ATOM 212 CD GLN A 15 5.138 -5.632 1.283 1.00 0.00 C ATOM 213 OE1 GLN A 15 5.017 -4.454 0.943 1.00 0.00 O ATOM 214 NE2 GLN A 15 4.380 -6.187 2.221 1.00 0.00 N ATOM 0 H GLN A 15 6.779 -8.801 -1.854 1.00 0.00 H new ATOM 0 HA GLN A 15 4.285 -7.593 -0.858 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.126 -6.650 -1.278 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.820 -5.483 -1.199 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.028 -7.551 0.971 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.169 -6.222 0.970 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.514 -7.167 2.472 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.663 -5.634 2.691 1.00 0.00 H new ATOM 223 N CYS A 16 5.346 -7.620 -3.907 1.00 0.00 N ATOM 224 CA CYS A 16 5.018 -7.270 -5.284 1.00 0.00 C ATOM 225 C CYS A 16 3.511 -7.326 -5.516 1.00 0.00 C ATOM 226 O CYS A 16 2.853 -8.304 -5.161 1.00 0.00 O ATOM 227 CB CYS A 16 5.730 -8.215 -6.255 1.00 0.00 C ATOM 228 SG CYS A 16 7.232 -7.513 -7.009 1.00 0.00 S ATOM 0 H CYS A 16 6.077 -8.325 -3.813 1.00 0.00 H new ATOM 0 HA CYS A 16 5.357 -6.250 -5.464 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.996 -9.130 -5.726 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.036 -8.495 -7.047 1.00 0.00 H new ATOM 233 N CYS A 17 2.971 -6.270 -6.114 1.00 0.00 N ATOM 234 CA CYS A 17 1.542 -6.196 -6.394 1.00 0.00 C ATOM 235 C CYS A 17 1.134 -7.250 -7.419 1.00 0.00 C ATOM 236 O CYS A 17 1.206 -7.020 -8.627 1.00 0.00 O ATOM 237 CB CYS A 17 1.172 -4.802 -6.905 1.00 0.00 C ATOM 238 SG CYS A 17 0.440 -3.717 -5.638 1.00 0.00 S ATOM 0 H CYS A 17 3.502 -5.453 -6.414 1.00 0.00 H new ATOM 0 HA CYS A 17 1.005 -6.389 -5.466 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.066 -4.324 -7.305 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.468 -4.904 -7.731 1.00 0.00 H new ATOM 243 N LYS A 18 0.704 -8.408 -6.930 1.00 0.00 N ATOM 244 CA LYS A 18 0.282 -9.499 -7.801 1.00 0.00 C ATOM 245 C LYS A 18 -1.169 -9.319 -8.234 1.00 0.00 C ATOM 246 O LYS A 18 -1.704 -10.125 -8.995 1.00 0.00 O ATOM 247 CB LYS A 18 0.450 -10.843 -7.089 1.00 0.00 C ATOM 248 CG LYS A 18 0.592 -12.020 -8.038 1.00 0.00 C ATOM 249 CD LYS A 18 1.041 -13.275 -7.306 1.00 0.00 C ATOM 250 CE LYS A 18 -0.034 -13.780 -6.356 1.00 0.00 C ATOM 251 NZ LYS A 18 0.330 -15.092 -5.754 1.00 0.00 N ATOM 0 H LYS A 18 0.638 -8.616 -5.934 1.00 0.00 H new ATOM 0 HA LYS A 18 0.913 -9.485 -8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.329 -10.797 -6.446 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.410 -11.011 -6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.361 -12.207 -8.532 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.313 -11.775 -8.818 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.283 -14.053 -8.030 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.953 -13.065 -6.747 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.192 -13.048 -5.564 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.977 -13.876 -6.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.428 -15.402 -5.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.456 -15.797 -6.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.217 -14.995 -5.220 1.00 0.00 H new ATOM 265 N SER A 19 -1.800 -8.256 -7.746 1.00 0.00 N ATOM 266 CA SER A 19 -3.191 -7.972 -8.081 1.00 0.00 C ATOM 267 C SER A 19 -3.280 -7.028 -9.276 1.00 0.00 C ATOM 268 O SER A 19 -4.350 -6.841 -9.855 1.00 0.00 O ATOM 269 CB SER A 19 -3.912 -7.360 -6.878 1.00 0.00 C ATOM 270 OG SER A 19 -5.317 -7.380 -7.062 1.00 0.00 O ATOM 0 H SER A 19 -1.370 -7.577 -7.117 1.00 0.00 H new ATOM 0 HA SER A 19 -3.675 -8.912 -8.346 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.652 -7.912 -5.975 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.576 -6.334 -6.732 1.00 0.00 H new ATOM 0 HG SER A 19 -5.524 -7.264 -8.013 1.00 0.00 H new ATOM 276 N SER A 20 -2.147 -6.434 -9.638 1.00 0.00 N ATOM 277 CA SER A 20 -2.096 -5.505 -10.761 1.00 0.00 C ATOM 278 C SER A 20 -1.388 -6.136 -11.956 1.00 0.00 C ATOM 279 O SER A 20 -2.027 -6.680 -12.856 1.00 0.00 O ATOM 280 CB SER A 20 -1.382 -4.216 -10.353 1.00 0.00 C ATOM 281 OG SER A 20 -2.313 -3.196 -10.035 1.00 0.00 O ATOM 0 H SER A 20 -1.252 -6.580 -9.170 1.00 0.00 H new ATOM 0 HA SER A 20 -3.120 -5.268 -11.051 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.741 -4.408 -9.493 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.735 -3.882 -11.164 1.00 0.00 H new ATOM 0 HG SER A 20 -1.831 -2.383 -9.776 1.00 0.00 H new ATOM 287 N LYS A 21 -0.061 -6.059 -11.957 1.00 0.00 N ATOM 288 CA LYS A 21 0.738 -6.623 -13.039 1.00 0.00 C ATOM 289 C LYS A 21 2.164 -6.900 -12.575 1.00 0.00 C ATOM 290 O LYS A 21 3.063 -7.112 -13.390 1.00 0.00 O ATOM 291 CB LYS A 21 0.756 -5.670 -14.237 1.00 0.00 C ATOM 292 CG LYS A 21 0.910 -4.209 -13.850 1.00 0.00 C ATOM 293 CD LYS A 21 -0.415 -3.469 -13.927 1.00 0.00 C ATOM 294 CE LYS A 21 -0.755 -3.084 -15.359 1.00 0.00 C ATOM 295 NZ LYS A 21 -0.230 -1.735 -15.710 1.00 0.00 N ATOM 0 H LYS A 21 0.484 -5.611 -11.220 1.00 0.00 H new ATOM 0 HA LYS A 21 0.283 -7.567 -13.340 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.574 -5.950 -14.901 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.168 -5.792 -14.802 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.308 -4.140 -12.838 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.634 -3.731 -14.510 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.208 -4.096 -13.520 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.369 -2.572 -13.309 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.340 -3.825 -16.043 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.837 -3.099 -15.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.482 -1.509 -16.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.646 -1.025 -15.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.805 -1.728 -15.608 1.00 0.00 H new ATOM 309 N LEU A 22 2.364 -6.899 -11.262 1.00 0.00 N ATOM 310 CA LEU A 22 3.682 -7.152 -10.689 1.00 0.00 C ATOM 311 C LEU A 22 3.775 -8.575 -10.146 1.00 0.00 C ATOM 312 O LEU A 22 3.243 -8.880 -9.079 1.00 0.00 O ATOM 313 CB LEU A 22 3.976 -6.148 -9.572 1.00 0.00 C ATOM 314 CG LEU A 22 3.479 -4.721 -9.805 1.00 0.00 C ATOM 315 CD1 LEU A 22 4.082 -3.772 -8.781 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.813 -4.264 -11.218 1.00 0.00 C ATOM 0 H LEU A 22 1.631 -6.726 -10.574 1.00 0.00 H new ATOM 0 HA LEU A 22 4.423 -7.034 -11.479 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.531 -6.520 -8.649 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.054 -6.115 -9.415 1.00 0.00 H new ATOM 0 HG LEU A 22 2.395 -4.711 -9.687 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.717 -2.761 -8.963 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.793 -4.087 -7.778 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.168 -3.786 -8.867 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.452 -3.246 -11.366 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.893 -4.291 -11.363 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.334 -4.927 -11.938 1.00 0.00 H new ATOM 328 N VAL A 23 4.458 -9.442 -10.888 1.00 0.00 N ATOM 329 CA VAL A 23 4.624 -10.832 -10.481 1.00 0.00 C ATOM 330 C VAL A 23 6.091 -11.244 -10.520 1.00 0.00 C ATOM 331 O VAL A 23 6.791 -10.998 -11.503 1.00 0.00 O ATOM 332 CB VAL A 23 3.811 -11.782 -11.380 1.00 0.00 C ATOM 333 CG1 VAL A 23 4.310 -11.715 -12.816 1.00 0.00 C ATOM 334 CG2 VAL A 23 3.878 -13.205 -10.849 1.00 0.00 C ATOM 0 H VAL A 23 4.905 -9.206 -11.774 1.00 0.00 H new ATOM 0 HA VAL A 23 4.255 -10.908 -9.458 1.00 0.00 H new ATOM 0 HB VAL A 23 2.769 -11.463 -11.368 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.724 -12.393 -13.437 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.204 -10.697 -13.191 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.359 -12.007 -12.851 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.298 -13.863 -11.496 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.916 -13.538 -10.830 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.468 -13.236 -9.839 1.00 0.00 H new ATOM 344 N CYS A 24 6.553 -11.872 -9.444 1.00 0.00 N ATOM 345 CA CYS A 24 7.937 -12.319 -9.354 1.00 0.00 C ATOM 346 C CYS A 24 8.303 -13.201 -10.544 1.00 0.00 C ATOM 347 O CYS A 24 7.854 -14.343 -10.645 1.00 0.00 O ATOM 348 CB CYS A 24 8.164 -13.085 -8.049 1.00 0.00 C ATOM 349 SG CYS A 24 9.914 -13.446 -7.693 1.00 0.00 S ATOM 0 H CYS A 24 5.988 -12.083 -8.621 1.00 0.00 H new ATOM 0 HA CYS A 24 8.578 -11.438 -9.367 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.748 -12.507 -7.224 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.612 -14.024 -8.090 1.00 0.00 H new ATOM 354 N SER A 25 9.120 -12.663 -11.443 1.00 0.00 N ATOM 355 CA SER A 25 9.544 -13.400 -12.629 1.00 0.00 C ATOM 356 C SER A 25 10.065 -14.783 -12.252 1.00 0.00 C ATOM 357 O SER A 25 10.604 -14.979 -11.162 1.00 0.00 O ATOM 358 CB SER A 25 10.626 -12.621 -13.379 1.00 0.00 C ATOM 359 OG SER A 25 10.659 -12.984 -14.748 1.00 0.00 O ATOM 0 H SER A 25 9.502 -11.720 -11.374 1.00 0.00 H new ATOM 0 HA SER A 25 8.678 -13.523 -13.279 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.438 -11.551 -13.288 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.598 -12.814 -12.925 1.00 0.00 H new ATOM 0 HG SER A 25 11.358 -12.471 -15.206 1.00 0.00 H new ATOM 365 N ARG A 26 9.901 -15.738 -13.161 1.00 0.00 N ATOM 366 CA ARG A 26 10.353 -17.104 -12.924 1.00 0.00 C ATOM 367 C ARG A 26 11.761 -17.313 -13.473 1.00 0.00 C ATOM 368 O ARG A 26 12.524 -18.133 -12.962 1.00 0.00 O ATOM 369 CB ARG A 26 9.390 -18.102 -13.569 1.00 0.00 C ATOM 370 CG ARG A 26 9.122 -17.826 -15.040 1.00 0.00 C ATOM 371 CD ARG A 26 7.817 -17.070 -15.236 1.00 0.00 C ATOM 372 NE ARG A 26 6.669 -17.970 -15.310 1.00 0.00 N ATOM 373 CZ ARG A 26 5.409 -17.564 -15.197 1.00 0.00 C ATOM 374 NH1 ARG A 26 5.137 -16.280 -15.006 1.00 0.00 N ATOM 375 NH2 ARG A 26 4.418 -18.443 -15.275 1.00 0.00 N ATOM 0 H ARG A 26 9.459 -15.591 -14.068 1.00 0.00 H new ATOM 0 HA ARG A 26 10.372 -17.272 -11.847 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.798 -19.107 -13.465 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.445 -18.084 -13.027 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.945 -17.247 -15.459 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.084 -18.768 -15.587 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.676 -16.370 -14.412 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.874 -16.479 -16.150 1.00 0.00 H new ATOM 0 HE ARG A 26 6.844 -18.964 -15.456 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.896 -15.601 -14.946 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.169 -15.971 -14.920 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.623 -19.431 -15.422 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.451 -18.130 -15.188 1.00 0.00 H new ATOM 389 N LYS A 27 12.101 -16.565 -14.518 1.00 0.00 N ATOM 390 CA LYS A 27 13.417 -16.666 -15.137 1.00 0.00 C ATOM 391 C LYS A 27 14.406 -15.716 -14.471 1.00 0.00 C ATOM 392 O LYS A 27 15.587 -16.032 -14.327 1.00 0.00 O ATOM 393 CB LYS A 27 13.325 -16.357 -16.633 1.00 0.00 C ATOM 394 CG LYS A 27 12.644 -15.035 -16.940 1.00 0.00 C ATOM 395 CD LYS A 27 12.763 -14.674 -18.411 1.00 0.00 C ATOM 396 CE LYS A 27 12.576 -13.182 -18.637 1.00 0.00 C ATOM 397 NZ LYS A 27 11.183 -12.747 -18.340 1.00 0.00 N ATOM 0 H LYS A 27 11.482 -15.882 -14.954 1.00 0.00 H new ATOM 0 HA LYS A 27 13.776 -17.687 -15.004 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.330 -16.345 -17.055 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.780 -17.161 -17.129 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.591 -15.094 -16.663 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.089 -14.246 -16.334 1.00 0.00 H new ATOM 0 HD2 LYS A 27 13.741 -14.979 -18.783 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.017 -15.226 -18.983 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.272 -12.629 -18.006 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.820 -12.938 -19.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.096 -11.724 -18.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.521 -13.256 -18.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.958 -12.957 -17.346 1.00 0.00 H new ATOM 411 N THR A 28 13.916 -14.549 -14.064 1.00 0.00 N ATOM 412 CA THR A 28 14.757 -13.552 -13.412 1.00 0.00 C ATOM 413 C THR A 28 14.432 -13.446 -11.927 1.00 0.00 C ATOM 414 O THR A 28 13.416 -13.965 -11.465 1.00 0.00 O ATOM 415 CB THR A 28 14.591 -12.166 -14.063 1.00 0.00 C ATOM 416 OG1 THR A 28 13.350 -11.579 -13.657 1.00 0.00 O ATOM 417 CG2 THR A 28 14.636 -12.271 -15.580 1.00 0.00 C ATOM 0 H THR A 28 12.941 -14.271 -14.174 1.00 0.00 H new ATOM 0 HA THR A 28 15.789 -13.881 -13.532 1.00 0.00 H new ATOM 0 HB THR A 28 15.416 -11.534 -13.734 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.307 -10.653 -13.974 1.00 0.00 H new ATOM 0 HG21 THR A 28 14.517 -11.280 -16.017 1.00 0.00 H new ATOM 0 HG22 THR A 28 15.594 -12.690 -15.887 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.830 -12.919 -15.924 1.00 0.00 H new ATOM 425 N ARG A 29 15.301 -12.769 -11.183 1.00 0.00 N ATOM 426 CA ARG A 29 15.107 -12.595 -9.749 1.00 0.00 C ATOM 427 C ARG A 29 14.337 -11.310 -9.456 1.00 0.00 C ATOM 428 O ARG A 29 13.940 -11.058 -8.319 1.00 0.00 O ATOM 429 CB ARG A 29 16.457 -12.568 -9.029 1.00 0.00 C ATOM 430 CG ARG A 29 17.268 -11.312 -9.302 1.00 0.00 C ATOM 431 CD ARG A 29 18.627 -11.368 -8.624 1.00 0.00 C ATOM 432 NE ARG A 29 19.377 -12.565 -8.998 1.00 0.00 N ATOM 433 CZ ARG A 29 20.585 -12.852 -8.528 1.00 0.00 C ATOM 434 NH1 ARG A 29 21.178 -12.033 -7.669 1.00 0.00 N ATOM 435 NH2 ARG A 29 21.203 -13.960 -8.915 1.00 0.00 N ATOM 0 H ARG A 29 16.146 -12.332 -11.550 1.00 0.00 H new ATOM 0 HA ARG A 29 14.524 -13.440 -9.382 1.00 0.00 H new ATOM 0 HB2 ARG A 29 16.289 -12.655 -7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 29 17.038 -13.439 -9.332 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.401 -11.190 -10.377 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.719 -10.439 -8.948 1.00 0.00 H new ATOM 0 HD2 ARG A 29 19.202 -10.482 -8.891 1.00 0.00 H new ATOM 0 HD3 ARG A 29 18.494 -11.347 -7.542 1.00 0.00 H new ATOM 0 HE ARG A 29 18.949 -13.216 -9.656 1.00 0.00 H new ATOM 0 HH11 ARG A 29 20.706 -11.180 -7.368 1.00 0.00 H new ATOM 0 HH12 ARG A 29 22.106 -12.256 -7.309 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.750 -14.593 -9.575 1.00 0.00 H new ATOM 0 HH22 ARG A 29 22.131 -14.179 -8.553 1.00 0.00 H new ATOM 449 N TRP A 30 14.132 -10.502 -10.490 1.00 0.00 N ATOM 450 CA TRP A 30 13.410 -9.243 -10.343 1.00 0.00 C ATOM 451 C TRP A 30 11.972 -9.380 -10.832 1.00 0.00 C ATOM 452 O TRP A 30 11.700 -10.085 -11.804 1.00 0.00 O ATOM 453 CB TRP A 30 14.120 -8.131 -11.117 1.00 0.00 C ATOM 454 CG TRP A 30 14.415 -8.493 -12.541 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.508 -8.659 -13.549 1.00 0.00 C ATOM 456 CD2 TRP A 30 15.704 -8.735 -13.115 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.156 -8.991 -14.715 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.503 -9.043 -14.475 1.00 0.00 C ATOM 459 CE3 TRP A 30 17.008 -8.721 -12.613 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.559 -9.333 -15.336 1.00 0.00 C ATOM 461 CZ3 TRP A 30 18.054 -9.010 -13.469 1.00 0.00 C ATOM 462 CH2 TRP A 30 17.825 -9.312 -14.817 1.00 0.00 C ATOM 0 H TRP A 30 14.455 -10.696 -11.438 1.00 0.00 H new ATOM 0 HA TRP A 30 13.392 -8.985 -9.284 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.502 -7.234 -11.098 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.054 -7.885 -10.611 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.439 -8.546 -13.445 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.706 -9.170 -15.613 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.195 -8.489 -11.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.385 -9.566 -16.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.066 -9.003 -13.092 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.664 -9.533 -15.460 1.00 0.00 H new ATOM 473 N CYS A 31 11.054 -8.702 -10.151 1.00 0.00 N ATOM 474 CA CYS A 31 9.643 -8.748 -10.515 1.00 0.00 C ATOM 475 C CYS A 31 9.429 -8.221 -11.931 1.00 0.00 C ATOM 476 O CYS A 31 10.069 -7.257 -12.349 1.00 0.00 O ATOM 477 CB CYS A 31 8.812 -7.930 -9.524 1.00 0.00 C ATOM 478 SG CYS A 31 7.789 -8.937 -8.403 1.00 0.00 S ATOM 0 H CYS A 31 11.262 -8.114 -9.344 1.00 0.00 H new ATOM 0 HA CYS A 31 9.318 -9.788 -10.480 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.483 -7.310 -8.929 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.164 -7.254 -10.081 1.00 0.00 H new ATOM 483 N ALA A 32 8.524 -8.862 -12.664 1.00 0.00 N ATOM 484 CA ALA A 32 8.224 -8.457 -14.032 1.00 0.00 C ATOM 485 C ALA A 32 6.718 -8.380 -14.264 1.00 0.00 C ATOM 486 O ALA A 32 5.927 -8.583 -13.343 1.00 0.00 O ATOM 487 CB ALA A 32 8.863 -9.421 -15.020 1.00 0.00 C ATOM 0 H ALA A 32 7.986 -9.663 -12.333 1.00 0.00 H new ATOM 0 HA ALA A 32 8.641 -7.462 -14.190 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.631 -9.106 -16.037 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.944 -9.423 -14.879 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.473 -10.425 -14.853 1.00 0.00 H new ATOM 493 N TYR A 33 6.329 -8.086 -15.499 1.00 0.00 N ATOM 494 CA TYR A 33 4.918 -7.979 -15.851 1.00 0.00 C ATOM 495 C TYR A 33 4.551 -8.983 -16.940 1.00 0.00 C ATOM 496 O TYR A 33 5.287 -9.160 -17.910 1.00 0.00 O ATOM 497 CB TYR A 33 4.594 -6.560 -16.321 1.00 0.00 C ATOM 498 CG TYR A 33 5.508 -6.061 -17.417 1.00 0.00 C ATOM 499 CD1 TYR A 33 6.730 -5.474 -17.116 1.00 0.00 C ATOM 500 CD2 TYR A 33 5.148 -6.176 -18.754 1.00 0.00 C ATOM 501 CE1 TYR A 33 7.568 -5.016 -18.114 1.00 0.00 C ATOM 502 CE2 TYR A 33 5.980 -5.722 -19.759 1.00 0.00 C ATOM 503 CZ TYR A 33 7.189 -5.143 -19.434 1.00 0.00 C ATOM 504 OH TYR A 33 8.020 -4.688 -20.432 1.00 0.00 O ATOM 0 H TYR A 33 6.971 -7.917 -16.274 1.00 0.00 H new ATOM 0 HA TYR A 33 4.330 -8.203 -14.961 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.564 -6.531 -16.677 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.657 -5.881 -15.470 1.00 0.00 H new ATOM 0 HD1 TYR A 33 7.030 -5.374 -16.083 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.202 -6.628 -19.012 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.515 -4.561 -17.862 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.685 -5.820 -20.793 1.00 0.00 H new ATOM 0 HH TYR A 33 7.605 -4.854 -21.304 1.00 0.00 H new