USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 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 -174:sc= 1.09 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=-1.4!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.35) USER MOD Single : A 15 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.26) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -37:sc= 0.0266 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 3.216 -1.483 -2.581 1.00 0.00 N ATOM 17 CA CYS A 2 3.855 -2.710 -3.041 1.00 0.00 C ATOM 18 C CYS A 2 5.204 -2.412 -3.689 1.00 0.00 C ATOM 19 O CYS A 2 5.654 -1.266 -3.712 1.00 0.00 O ATOM 20 CB CYS A 2 2.949 -3.440 -4.035 1.00 0.00 C ATOM 21 SG CYS A 2 2.172 -2.350 -5.271 1.00 0.00 S ATOM 0 HA CYS A 2 4.022 -3.350 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.534 -4.200 -4.553 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.167 -3.961 -3.483 1.00 0.00 H new ATOM 26 N LEU A 3 5.844 -3.451 -4.214 1.00 0.00 N ATOM 27 CA LEU A 3 7.142 -3.301 -4.863 1.00 0.00 C ATOM 28 C LEU A 3 6.985 -2.723 -6.266 1.00 0.00 C ATOM 29 O LEU A 3 5.869 -2.510 -6.738 1.00 0.00 O ATOM 30 CB LEU A 3 7.858 -4.651 -4.932 1.00 0.00 C ATOM 31 CG LEU A 3 8.698 -5.028 -3.711 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.070 -4.477 -2.441 1.00 0.00 C ATOM 33 CD2 LEU A 3 8.854 -6.539 -3.618 1.00 0.00 C ATOM 0 H LEU A 3 5.486 -4.406 -4.203 1.00 0.00 H new ATOM 0 HA LEU A 3 7.740 -2.609 -4.270 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.110 -5.429 -5.088 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.506 -4.652 -5.808 1.00 0.00 H new ATOM 0 HG LEU A 3 9.688 -4.586 -3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.681 -4.755 -1.583 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.010 -3.391 -2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.068 -4.890 -2.322 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.454 -6.790 -2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.871 -7.001 -3.528 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.348 -6.910 -4.516 1.00 0.00 H new ATOM 45 N GLU A 4 8.112 -2.474 -6.927 1.00 0.00 N ATOM 46 CA GLU A 4 8.098 -1.922 -8.276 1.00 0.00 C ATOM 47 C GLU A 4 8.808 -2.855 -9.253 1.00 0.00 C ATOM 48 O GLU A 4 9.302 -3.915 -8.867 1.00 0.00 O ATOM 49 CB GLU A 4 8.765 -0.544 -8.294 1.00 0.00 C ATOM 50 CG GLU A 4 8.092 0.445 -9.232 1.00 0.00 C ATOM 51 CD GLU A 4 8.222 1.879 -8.757 1.00 0.00 C ATOM 52 OE1 GLU A 4 9.248 2.203 -8.123 1.00 0.00 O ATOM 53 OE2 GLU A 4 7.298 2.677 -9.019 1.00 0.00 O ATOM 0 H GLU A 4 9.044 -2.646 -6.550 1.00 0.00 H new ATOM 0 HA GLU A 4 7.059 -1.819 -8.588 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.761 -0.134 -7.284 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.808 -0.658 -8.588 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.531 0.354 -10.226 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.036 0.191 -9.325 1.00 0.00 H new ATOM 60 N ILE A 5 8.855 -2.453 -10.519 1.00 0.00 N ATOM 61 CA ILE A 5 9.504 -3.253 -11.550 1.00 0.00 C ATOM 62 C ILE A 5 11.017 -3.270 -11.361 1.00 0.00 C ATOM 63 O ILE A 5 11.616 -2.269 -10.967 1.00 0.00 O ATOM 64 CB ILE A 5 9.180 -2.724 -12.960 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.783 -3.176 -13.389 1.00 0.00 C ATOM 66 CG2 ILE A 5 10.226 -3.198 -13.957 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.669 -4.670 -13.598 1.00 0.00 C ATOM 0 H ILE A 5 8.452 -1.578 -10.855 1.00 0.00 H new ATOM 0 HA ILE A 5 9.117 -4.267 -11.453 1.00 0.00 H new ATOM 0 HB ILE A 5 9.197 -1.634 -12.936 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.062 -2.867 -12.632 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.513 -2.666 -14.314 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.983 -2.816 -14.949 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.207 -2.831 -13.657 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.238 -4.288 -13.981 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.652 -4.918 -13.901 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.366 -4.983 -14.376 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.907 -5.187 -12.668 1.00 0.00 H new ATOM 79 N PHE A 6 11.630 -4.414 -11.646 1.00 0.00 N ATOM 80 CA PHE A 6 13.074 -4.562 -11.508 1.00 0.00 C ATOM 81 C PHE A 6 13.486 -4.542 -10.039 1.00 0.00 C ATOM 82 O PHE A 6 14.632 -4.240 -9.707 1.00 0.00 O ATOM 83 CB PHE A 6 13.797 -3.447 -12.267 1.00 0.00 C ATOM 84 CG PHE A 6 15.214 -3.791 -12.631 1.00 0.00 C ATOM 85 CD1 PHE A 6 15.499 -4.940 -13.350 1.00 0.00 C ATOM 86 CD2 PHE A 6 16.260 -2.964 -12.252 1.00 0.00 C ATOM 87 CE1 PHE A 6 16.802 -5.258 -13.687 1.00 0.00 C ATOM 88 CE2 PHE A 6 17.564 -3.278 -12.586 1.00 0.00 C ATOM 89 CZ PHE A 6 17.835 -4.426 -13.303 1.00 0.00 C ATOM 0 H PHE A 6 11.149 -5.252 -11.974 1.00 0.00 H new ATOM 0 HA PHE A 6 13.357 -5.525 -11.933 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.242 -3.218 -13.177 1.00 0.00 H new ATOM 0 HB3 PHE A 6 13.796 -2.543 -11.657 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.695 -5.595 -13.651 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.054 -2.065 -11.690 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.011 -6.156 -14.250 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.371 -2.625 -12.286 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.854 -4.673 -13.563 1.00 0.00 H new ATOM 99 N LYS A 7 12.541 -4.865 -9.162 1.00 0.00 N ATOM 100 CA LYS A 7 12.803 -4.885 -7.728 1.00 0.00 C ATOM 101 C LYS A 7 13.037 -6.311 -7.238 1.00 0.00 C ATOM 102 O LYS A 7 12.321 -7.235 -7.624 1.00 0.00 O ATOM 103 CB LYS A 7 11.633 -4.258 -6.966 1.00 0.00 C ATOM 104 CG LYS A 7 12.025 -3.677 -5.619 1.00 0.00 C ATOM 105 CD LYS A 7 12.510 -2.243 -5.750 1.00 0.00 C ATOM 106 CE LYS A 7 14.005 -2.183 -6.023 1.00 0.00 C ATOM 107 NZ LYS A 7 14.569 -0.836 -5.734 1.00 0.00 N ATOM 0 H LYS A 7 11.587 -5.117 -9.420 1.00 0.00 H new ATOM 0 HA LYS A 7 13.705 -4.302 -7.540 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.193 -3.470 -7.578 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.862 -5.014 -6.816 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.170 -3.713 -4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.810 -4.288 -5.173 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.971 -1.748 -6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.284 -1.696 -4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 7 14.515 -2.929 -5.413 1.00 0.00 H new ATOM 0 HE3 LYS A 7 14.194 -2.440 -7.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 15.590 -0.837 -5.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.100 -0.127 -6.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.412 -0.601 -4.733 1.00 0.00 H new ATOM 121 N ALA A 8 14.041 -6.481 -6.385 1.00 0.00 N ATOM 122 CA ALA A 8 14.367 -7.793 -5.839 1.00 0.00 C ATOM 123 C ALA A 8 13.132 -8.462 -5.245 1.00 0.00 C ATOM 124 O ALA A 8 12.650 -8.067 -4.183 1.00 0.00 O ATOM 125 CB ALA A 8 15.461 -7.671 -4.789 1.00 0.00 C ATOM 0 H ALA A 8 14.643 -5.726 -6.057 1.00 0.00 H new ATOM 0 HA ALA A 8 14.730 -8.419 -6.654 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.694 -8.658 -4.390 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.355 -7.243 -5.243 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.119 -7.025 -3.981 1.00 0.00 H new ATOM 131 N CYS A 9 12.623 -9.476 -5.937 1.00 0.00 N ATOM 132 CA CYS A 9 11.443 -10.200 -5.479 1.00 0.00 C ATOM 133 C CYS A 9 11.823 -11.580 -4.951 1.00 0.00 C ATOM 134 O CYS A 9 12.670 -12.264 -5.525 1.00 0.00 O ATOM 135 CB CYS A 9 10.430 -10.337 -6.617 1.00 0.00 C ATOM 136 SG CYS A 9 10.974 -11.430 -7.969 1.00 0.00 S ATOM 0 H CYS A 9 13.010 -9.815 -6.818 1.00 0.00 H new ATOM 0 HA CYS A 9 10.991 -9.632 -4.666 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.493 -10.718 -6.211 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.222 -9.348 -7.025 1.00 0.00 H new ATOM 141 N ASN A 10 11.189 -11.983 -3.855 1.00 0.00 N ATOM 142 CA ASN A 10 11.460 -13.282 -3.249 1.00 0.00 C ATOM 143 C ASN A 10 10.162 -14.032 -2.966 1.00 0.00 C ATOM 144 O ASN A 10 9.082 -13.446 -2.890 1.00 0.00 O ATOM 145 CB ASN A 10 12.255 -13.108 -1.954 1.00 0.00 C ATOM 146 CG ASN A 10 13.754 -13.126 -2.188 1.00 0.00 C ATOM 147 OD1 ASN A 10 14.265 -12.424 -3.060 1.00 0.00 O ATOM 148 ND2 ASN A 10 14.465 -13.931 -1.407 1.00 0.00 N ATOM 0 H ASN A 10 10.484 -11.429 -3.368 1.00 0.00 H new ATOM 0 HA ASN A 10 12.050 -13.868 -3.954 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.975 -12.166 -1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.989 -13.904 -1.258 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.478 -13.985 -1.517 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.999 -14.495 -0.697 1.00 0.00 H new ATOM 155 N PRO A 11 10.268 -15.359 -2.805 1.00 0.00 N ATOM 156 CA PRO A 11 9.114 -16.218 -2.526 1.00 0.00 C ATOM 157 C PRO A 11 8.550 -15.995 -1.127 1.00 0.00 C ATOM 158 O PRO A 11 7.449 -16.446 -0.812 1.00 0.00 O ATOM 159 CB PRO A 11 9.684 -17.632 -2.653 1.00 0.00 C ATOM 160 CG PRO A 11 11.138 -17.482 -2.364 1.00 0.00 C ATOM 161 CD PRO A 11 11.524 -16.124 -2.882 1.00 0.00 C ATOM 0 HA PRO A 11 8.284 -16.016 -3.203 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.209 -18.315 -1.949 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.519 -18.037 -3.651 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.334 -17.562 -1.295 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.716 -18.266 -2.854 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.308 -15.671 -2.276 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.901 -16.176 -3.903 1.00 0.00 H new ATOM 169 N SER A 12 9.311 -15.295 -0.292 1.00 0.00 N ATOM 170 CA SER A 12 8.888 -15.015 1.076 1.00 0.00 C ATOM 171 C SER A 12 8.437 -13.565 1.218 1.00 0.00 C ATOM 172 O SER A 12 7.588 -13.246 2.050 1.00 0.00 O ATOM 173 CB SER A 12 10.028 -15.305 2.054 1.00 0.00 C ATOM 174 OG SER A 12 9.556 -15.348 3.389 1.00 0.00 O ATOM 0 H SER A 12 10.223 -14.911 -0.538 1.00 0.00 H new ATOM 0 HA SER A 12 8.044 -15.664 1.310 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.496 -16.256 1.800 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.796 -14.537 1.961 1.00 0.00 H new ATOM 0 HG SER A 12 10.303 -15.536 3.994 1.00 0.00 H new ATOM 180 N ASN A 13 9.011 -12.689 0.399 1.00 0.00 N ATOM 181 CA ASN A 13 8.669 -11.272 0.433 1.00 0.00 C ATOM 182 C ASN A 13 8.082 -10.822 -0.901 1.00 0.00 C ATOM 183 O ASN A 13 8.571 -9.875 -1.518 1.00 0.00 O ATOM 184 CB ASN A 13 9.906 -10.436 0.768 1.00 0.00 C ATOM 185 CG ASN A 13 9.557 -9.003 1.122 1.00 0.00 C ATOM 186 OD1 ASN A 13 9.699 -8.097 0.301 1.00 0.00 O ATOM 187 ND2 ASN A 13 9.097 -8.793 2.350 1.00 0.00 N ATOM 0 H ASN A 13 9.715 -12.936 -0.296 1.00 0.00 H new ATOM 0 HA ASN A 13 7.917 -11.123 1.208 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.436 -10.895 1.603 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.586 -10.442 -0.083 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.845 -7.850 2.646 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.996 -9.575 2.997 1.00 0.00 H new ATOM 194 N ASP A 14 7.032 -11.506 -1.340 1.00 0.00 N ATOM 195 CA ASP A 14 6.376 -11.176 -2.600 1.00 0.00 C ATOM 196 C ASP A 14 5.441 -9.984 -2.430 1.00 0.00 C ATOM 197 O ASP A 14 4.241 -10.083 -2.687 1.00 0.00 O ATOM 198 CB ASP A 14 5.595 -12.382 -3.124 1.00 0.00 C ATOM 199 CG ASP A 14 4.520 -12.840 -2.159 1.00 0.00 C ATOM 200 OD1 ASP A 14 4.361 -12.198 -1.099 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.836 -13.839 -2.463 1.00 0.00 O ATOM 0 H ASP A 14 6.616 -12.293 -0.842 1.00 0.00 H new ATOM 0 HA ASP A 14 7.147 -10.910 -3.323 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.137 -12.127 -4.079 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.285 -13.205 -3.311 1.00 0.00 H new ATOM 206 N GLN A 15 5.998 -8.858 -1.993 1.00 0.00 N ATOM 207 CA GLN A 15 5.212 -7.648 -1.787 1.00 0.00 C ATOM 208 C GLN A 15 4.760 -7.058 -3.119 1.00 0.00 C ATOM 209 O GLN A 15 3.913 -6.166 -3.160 1.00 0.00 O ATOM 210 CB GLN A 15 6.025 -6.613 -1.008 1.00 0.00 C ATOM 211 CG GLN A 15 5.995 -6.824 0.498 1.00 0.00 C ATOM 212 CD GLN A 15 4.587 -6.813 1.060 1.00 0.00 C ATOM 213 OE1 GLN A 15 4.091 -7.833 1.541 1.00 0.00 O ATOM 214 NE2 GLN A 15 3.935 -5.658 1.003 1.00 0.00 N ATOM 0 H GLN A 15 6.990 -8.759 -1.775 1.00 0.00 H new ATOM 0 HA GLN A 15 4.327 -7.915 -1.210 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.059 -6.643 -1.350 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.643 -5.618 -1.235 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.470 -7.775 0.737 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.582 -6.043 0.982 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.385 -4.838 0.596 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.984 -5.591 1.366 1.00 0.00 H new ATOM 223 N CYS A 16 5.332 -7.562 -4.208 1.00 0.00 N ATOM 224 CA CYS A 16 4.990 -7.086 -5.542 1.00 0.00 C ATOM 225 C CYS A 16 3.481 -7.134 -5.767 1.00 0.00 C ATOM 226 O CYS A 16 2.822 -8.117 -5.425 1.00 0.00 O ATOM 227 CB CYS A 16 5.702 -7.926 -6.605 1.00 0.00 C ATOM 228 SG CYS A 16 7.227 -7.169 -7.252 1.00 0.00 S ATOM 0 H CYS A 16 6.035 -8.301 -4.192 1.00 0.00 H new ATOM 0 HA CYS A 16 5.320 -6.050 -5.626 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.944 -8.900 -6.181 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.016 -8.101 -7.434 1.00 0.00 H new ATOM 233 N CYS A 17 2.940 -6.067 -6.345 1.00 0.00 N ATOM 234 CA CYS A 17 1.510 -5.986 -6.616 1.00 0.00 C ATOM 235 C CYS A 17 1.099 -7.003 -7.677 1.00 0.00 C ATOM 236 O CYS A 17 1.094 -6.703 -8.871 1.00 0.00 O ATOM 237 CB CYS A 17 1.135 -4.575 -7.073 1.00 0.00 C ATOM 238 SG CYS A 17 0.486 -3.510 -5.745 1.00 0.00 S ATOM 0 H CYS A 17 3.471 -5.246 -6.635 1.00 0.00 H new ATOM 0 HA CYS A 17 0.977 -6.215 -5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.014 -4.100 -7.508 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.388 -4.647 -7.864 1.00 0.00 H new ATOM 243 N LYS A 18 0.755 -8.207 -7.233 1.00 0.00 N ATOM 244 CA LYS A 18 0.340 -9.268 -8.142 1.00 0.00 C ATOM 245 C LYS A 18 -1.106 -9.071 -8.586 1.00 0.00 C ATOM 246 O LYS A 18 -1.625 -9.836 -9.399 1.00 0.00 O ATOM 247 CB LYS A 18 0.497 -10.634 -7.470 1.00 0.00 C ATOM 248 CG LYS A 18 -0.593 -10.942 -6.458 1.00 0.00 C ATOM 249 CD LYS A 18 -0.173 -12.047 -5.504 1.00 0.00 C ATOM 250 CE LYS A 18 0.000 -13.373 -6.229 1.00 0.00 C ATOM 251 NZ LYS A 18 0.088 -14.517 -5.280 1.00 0.00 N ATOM 0 H LYS A 18 0.756 -8.472 -6.248 1.00 0.00 H new ATOM 0 HA LYS A 18 0.980 -9.228 -9.023 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.499 -11.409 -8.237 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.466 -10.676 -6.972 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.829 -10.041 -5.891 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.503 -11.238 -6.981 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.763 -11.773 -5.017 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.921 -12.155 -4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.839 -13.528 -6.908 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.902 -13.338 -6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.205 -15.402 -5.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.903 -14.382 -4.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.783 -14.567 -4.714 1.00 0.00 H new ATOM 265 N SER A 19 -1.749 -8.040 -8.049 1.00 0.00 N ATOM 266 CA SER A 19 -3.136 -7.744 -8.388 1.00 0.00 C ATOM 267 C SER A 19 -3.213 -6.749 -9.542 1.00 0.00 C ATOM 268 O SER A 19 -4.274 -6.543 -10.130 1.00 0.00 O ATOM 269 CB SER A 19 -3.874 -7.186 -7.170 1.00 0.00 C ATOM 270 OG SER A 19 -5.278 -7.273 -7.339 1.00 0.00 O ATOM 0 H SER A 19 -1.332 -7.395 -7.377 1.00 0.00 H new ATOM 0 HA SER A 19 -3.613 -8.673 -8.699 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.577 -7.737 -6.278 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.588 -6.146 -7.012 1.00 0.00 H new ATOM 0 HG SER A 19 -5.507 -7.094 -8.275 1.00 0.00 H new ATOM 276 N SER A 20 -2.078 -6.134 -9.861 1.00 0.00 N ATOM 277 CA SER A 20 -2.016 -5.157 -10.942 1.00 0.00 C ATOM 278 C SER A 20 -1.286 -5.732 -12.152 1.00 0.00 C ATOM 279 O SER A 20 -1.910 -6.234 -13.088 1.00 0.00 O ATOM 280 CB SER A 20 -1.314 -3.883 -10.467 1.00 0.00 C ATOM 281 OG SER A 20 -2.254 -2.879 -10.127 1.00 0.00 O ATOM 0 H SER A 20 -1.190 -6.295 -9.386 1.00 0.00 H new ATOM 0 HA SER A 20 -3.037 -4.913 -11.237 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.690 -4.109 -9.602 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.652 -3.515 -11.251 1.00 0.00 H new ATOM 0 HG SER A 20 -1.780 -2.076 -9.825 1.00 0.00 H new ATOM 287 N LYS A 21 0.040 -5.655 -12.127 1.00 0.00 N ATOM 288 CA LYS A 21 0.858 -6.168 -13.220 1.00 0.00 C ATOM 289 C LYS A 21 2.275 -6.470 -12.744 1.00 0.00 C ATOM 290 O LYS A 21 3.184 -6.666 -13.552 1.00 0.00 O ATOM 291 CB LYS A 21 0.899 -5.159 -14.371 1.00 0.00 C ATOM 292 CG LYS A 21 0.999 -3.715 -13.910 1.00 0.00 C ATOM 293 CD LYS A 21 -0.351 -3.019 -13.962 1.00 0.00 C ATOM 294 CE LYS A 21 -0.584 -2.355 -15.310 1.00 0.00 C ATOM 295 NZ LYS A 21 -1.664 -1.331 -15.245 1.00 0.00 N ATOM 0 H LYS A 21 0.572 -5.242 -11.361 1.00 0.00 H new ATOM 0 HA LYS A 21 0.407 -7.095 -13.574 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.750 -5.387 -15.013 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.002 -5.277 -14.978 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.387 -3.683 -12.892 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.710 -3.180 -14.539 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.143 -3.743 -13.770 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.406 -2.270 -13.172 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.340 -1.887 -15.649 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.846 -3.113 -16.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.792 -0.902 -16.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.552 -1.782 -14.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.402 -0.594 -14.560 1.00 0.00 H new ATOM 309 N LEU A 22 2.457 -6.507 -11.429 1.00 0.00 N ATOM 310 CA LEU A 22 3.764 -6.788 -10.845 1.00 0.00 C ATOM 311 C LEU A 22 3.833 -8.221 -10.328 1.00 0.00 C ATOM 312 O LEU A 22 3.230 -8.554 -9.307 1.00 0.00 O ATOM 313 CB LEU A 22 4.057 -5.808 -9.707 1.00 0.00 C ATOM 314 CG LEU A 22 3.539 -4.382 -9.899 1.00 0.00 C ATOM 315 CD1 LEU A 22 4.111 -3.459 -8.834 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.885 -3.872 -11.290 1.00 0.00 C ATOM 0 H LEU A 22 1.716 -6.346 -10.747 1.00 0.00 H new ATOM 0 HA LEU A 22 4.517 -6.666 -11.624 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.627 -6.209 -8.789 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.136 -5.765 -9.561 1.00 0.00 H new ATOM 0 HG LEU A 22 2.454 -4.393 -9.797 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.732 -2.449 -8.986 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.813 -3.814 -7.847 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.199 -3.453 -8.904 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.509 -2.856 -11.409 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.967 -3.876 -11.420 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.427 -4.518 -12.039 1.00 0.00 H new ATOM 328 N VAL A 23 4.574 -9.066 -11.038 1.00 0.00 N ATOM 329 CA VAL A 23 4.725 -10.463 -10.649 1.00 0.00 C ATOM 330 C VAL A 23 6.189 -10.888 -10.684 1.00 0.00 C ATOM 331 O VAL A 23 6.900 -10.626 -11.655 1.00 0.00 O ATOM 332 CB VAL A 23 3.911 -11.392 -11.568 1.00 0.00 C ATOM 333 CG1 VAL A 23 4.388 -11.273 -13.008 1.00 0.00 C ATOM 334 CG2 VAL A 23 4.002 -12.832 -11.086 1.00 0.00 C ATOM 0 H VAL A 23 5.079 -8.807 -11.886 1.00 0.00 H new ATOM 0 HA VAL A 23 4.348 -10.550 -9.630 1.00 0.00 H new ATOM 0 HB VAL A 23 2.866 -11.085 -11.530 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.801 -11.937 -13.642 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.266 -10.245 -13.348 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.440 -11.552 -13.067 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.421 -13.474 -11.747 1.00 0.00 H new ATOM 0 HG22 VAL A 23 5.044 -13.153 -11.092 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.607 -12.902 -10.073 1.00 0.00 H new ATOM 344 N CYS A 24 6.634 -11.545 -9.619 1.00 0.00 N ATOM 345 CA CYS A 24 8.014 -12.007 -9.526 1.00 0.00 C ATOM 346 C CYS A 24 8.388 -12.851 -10.741 1.00 0.00 C ATOM 347 O CYS A 24 7.938 -13.988 -10.883 1.00 0.00 O ATOM 348 CB CYS A 24 8.216 -12.820 -8.245 1.00 0.00 C ATOM 349 SG CYS A 24 9.962 -13.148 -7.841 1.00 0.00 S ATOM 0 H CYS A 24 6.059 -11.770 -8.807 1.00 0.00 H new ATOM 0 HA CYS A 24 8.663 -11.132 -9.500 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.755 -12.288 -7.413 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.692 -13.771 -8.344 1.00 0.00 H new ATOM 354 N SER A 25 9.215 -12.285 -11.615 1.00 0.00 N ATOM 355 CA SER A 25 9.647 -12.983 -12.820 1.00 0.00 C ATOM 356 C SER A 25 10.157 -14.382 -12.485 1.00 0.00 C ATOM 357 O SER A 25 10.945 -14.561 -11.556 1.00 0.00 O ATOM 358 CB SER A 25 10.742 -12.186 -13.531 1.00 0.00 C ATOM 359 OG SER A 25 10.803 -12.519 -14.907 1.00 0.00 O ATOM 0 H SER A 25 9.599 -11.346 -11.511 1.00 0.00 H new ATOM 0 HA SER A 25 8.787 -13.078 -13.483 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.550 -11.119 -13.420 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.705 -12.387 -13.062 1.00 0.00 H new ATOM 0 HG SER A 25 11.509 -11.995 -15.339 1.00 0.00 H new ATOM 365 N ARG A 26 9.701 -15.370 -13.248 1.00 0.00 N ATOM 366 CA ARG A 26 10.109 -16.753 -13.032 1.00 0.00 C ATOM 367 C ARG A 26 11.529 -16.986 -13.538 1.00 0.00 C ATOM 368 O ARG A 26 12.304 -17.723 -12.928 1.00 0.00 O ATOM 369 CB ARG A 26 9.142 -17.708 -13.734 1.00 0.00 C ATOM 370 CG ARG A 26 9.046 -17.482 -15.234 1.00 0.00 C ATOM 371 CD ARG A 26 7.958 -18.342 -15.859 1.00 0.00 C ATOM 372 NE ARG A 26 8.200 -19.767 -15.651 1.00 0.00 N ATOM 373 CZ ARG A 26 7.628 -20.723 -16.375 1.00 0.00 C ATOM 374 NH1 ARG A 26 6.786 -20.407 -17.349 1.00 0.00 N ATOM 375 NH2 ARG A 26 7.899 -21.997 -16.126 1.00 0.00 N ATOM 0 H ARG A 26 9.049 -15.238 -14.021 1.00 0.00 H new ATOM 0 HA ARG A 26 10.087 -16.949 -11.960 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.460 -18.734 -13.549 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.151 -17.597 -13.294 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.839 -16.430 -15.432 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.005 -17.711 -15.700 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.992 -18.072 -15.432 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.902 -18.136 -16.928 1.00 0.00 H new ATOM 0 HE ARG A 26 8.843 -20.044 -14.909 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.576 -19.428 -17.544 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.348 -21.143 -17.903 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.547 -22.244 -15.378 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.459 -22.730 -16.682 1.00 0.00 H new ATOM 389 N LYS A 27 11.864 -16.353 -14.657 1.00 0.00 N ATOM 390 CA LYS A 27 13.191 -16.490 -15.247 1.00 0.00 C ATOM 391 C LYS A 27 14.225 -15.707 -14.445 1.00 0.00 C ATOM 392 O LYS A 27 15.225 -16.264 -13.990 1.00 0.00 O ATOM 393 CB LYS A 27 13.179 -16.004 -16.698 1.00 0.00 C ATOM 394 CG LYS A 27 12.458 -16.943 -17.649 1.00 0.00 C ATOM 395 CD LYS A 27 12.561 -16.467 -19.088 1.00 0.00 C ATOM 396 CE LYS A 27 11.462 -17.065 -19.953 1.00 0.00 C ATOM 397 NZ LYS A 27 11.889 -17.207 -21.372 1.00 0.00 N ATOM 0 H LYS A 27 11.234 -15.739 -15.174 1.00 0.00 H new ATOM 0 HA LYS A 27 13.464 -17.545 -15.227 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.704 -15.024 -16.740 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.207 -15.875 -17.038 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.882 -17.944 -17.565 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.409 -17.016 -17.363 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.498 -15.379 -19.118 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.535 -16.741 -19.494 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.181 -18.042 -19.559 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.575 -16.433 -19.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.113 -17.618 -21.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.133 -16.272 -21.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.720 -17.831 -21.424 1.00 0.00 H new ATOM 411 N THR A 28 13.979 -14.412 -14.274 1.00 0.00 N ATOM 412 CA THR A 28 14.889 -13.553 -13.527 1.00 0.00 C ATOM 413 C THR A 28 14.512 -13.505 -12.051 1.00 0.00 C ATOM 414 O THR A 28 13.499 -14.071 -11.640 1.00 0.00 O ATOM 415 CB THR A 28 14.897 -12.119 -14.090 1.00 0.00 C ATOM 416 OG1 THR A 28 13.630 -11.493 -13.855 1.00 0.00 O ATOM 417 CG2 THR A 28 15.196 -12.124 -15.581 1.00 0.00 C ATOM 0 H THR A 28 13.156 -13.935 -14.643 1.00 0.00 H new ATOM 0 HA THR A 28 15.886 -13.982 -13.631 1.00 0.00 H new ATOM 0 HB THR A 28 15.680 -11.557 -13.580 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.613 -10.616 -14.291 1.00 0.00 H new ATOM 0 HG21 THR A 28 15.196 -11.100 -15.955 1.00 0.00 H new ATOM 0 HG22 THR A 28 16.173 -12.574 -15.755 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.433 -12.701 -16.103 1.00 0.00 H new ATOM 425 N ARG A 29 15.334 -12.826 -11.257 1.00 0.00 N ATOM 426 CA ARG A 29 15.087 -12.705 -9.825 1.00 0.00 C ATOM 427 C ARG A 29 14.409 -11.377 -9.501 1.00 0.00 C ATOM 428 O ARG A 29 14.023 -11.129 -8.359 1.00 0.00 O ATOM 429 CB ARG A 29 16.399 -12.824 -9.048 1.00 0.00 C ATOM 430 CG ARG A 29 16.208 -13.156 -7.577 1.00 0.00 C ATOM 431 CD ARG A 29 17.526 -13.113 -6.820 1.00 0.00 C ATOM 432 NE ARG A 29 18.341 -14.298 -7.072 1.00 0.00 N ATOM 433 CZ ARG A 29 18.108 -15.482 -6.517 1.00 0.00 C ATOM 434 NH1 ARG A 29 17.089 -15.637 -5.683 1.00 0.00 N ATOM 435 NH2 ARG A 29 18.894 -16.514 -6.796 1.00 0.00 N ATOM 0 H ARG A 29 16.177 -12.351 -11.581 1.00 0.00 H new ATOM 0 HA ARG A 29 14.422 -13.515 -9.526 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.016 -13.596 -9.509 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.947 -11.886 -9.132 1.00 0.00 H new ATOM 0 HG2 ARG A 29 15.508 -12.449 -7.131 1.00 0.00 H new ATOM 0 HG3 ARG A 29 15.764 -14.147 -7.481 1.00 0.00 H new ATOM 0 HD2 ARG A 29 18.082 -12.222 -7.111 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.328 -13.030 -5.751 1.00 0.00 H new ATOM 0 HE ARG A 29 19.133 -14.212 -7.709 1.00 0.00 H new ATOM 0 HH11 ARG A 29 16.482 -14.846 -5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.912 -16.547 -5.258 1.00 0.00 H new ATOM 0 HH21 ARG A 29 19.679 -16.399 -7.438 1.00 0.00 H new ATOM 0 HH22 ARG A 29 18.714 -17.423 -6.369 1.00 0.00 H new ATOM 449 N TRP A 30 14.269 -10.528 -10.512 1.00 0.00 N ATOM 450 CA TRP A 30 13.638 -9.225 -10.334 1.00 0.00 C ATOM 451 C TRP A 30 12.194 -9.248 -10.823 1.00 0.00 C ATOM 452 O TRP A 30 11.872 -9.914 -11.808 1.00 0.00 O ATOM 453 CB TRP A 30 14.426 -8.148 -11.081 1.00 0.00 C ATOM 454 CG TRP A 30 14.714 -8.505 -12.508 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.807 -8.627 -13.522 1.00 0.00 C ATOM 456 CD2 TRP A 30 15.996 -8.788 -13.078 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.448 -8.969 -14.688 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.792 -9.073 -14.443 1.00 0.00 C ATOM 459 CE3 TRP A 30 17.297 -8.827 -12.570 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.840 -9.392 -15.301 1.00 0.00 C ATOM 461 CZ3 TRP A 30 18.337 -9.144 -13.423 1.00 0.00 C ATOM 462 CH2 TRP A 30 18.104 -9.423 -14.777 1.00 0.00 C ATOM 0 H TRP A 30 14.584 -10.718 -11.463 1.00 0.00 H new ATOM 0 HA TRP A 30 13.637 -8.992 -9.269 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.866 -7.213 -11.054 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.368 -7.971 -10.561 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.742 -8.477 -13.422 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.997 -9.121 -15.590 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.487 -8.613 -11.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.662 -9.608 -16.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.346 -9.177 -13.040 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.938 -9.667 -15.419 1.00 0.00 H new ATOM 473 N CYS A 31 11.327 -8.517 -10.131 1.00 0.00 N ATOM 474 CA CYS A 31 9.917 -8.453 -10.494 1.00 0.00 C ATOM 475 C CYS A 31 9.747 -7.954 -11.926 1.00 0.00 C ATOM 476 O CYS A 31 10.458 -7.053 -12.369 1.00 0.00 O ATOM 477 CB CYS A 31 9.161 -7.538 -9.530 1.00 0.00 C ATOM 478 SG CYS A 31 7.490 -8.125 -9.103 1.00 0.00 S ATOM 0 H CYS A 31 11.577 -7.960 -9.314 1.00 0.00 H new ATOM 0 HA CYS A 31 9.504 -9.460 -10.427 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.743 -7.433 -8.614 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.083 -6.545 -9.974 1.00 0.00 H new ATOM 483 N ALA A 32 8.798 -8.546 -12.645 1.00 0.00 N ATOM 484 CA ALA A 32 8.532 -8.160 -14.025 1.00 0.00 C ATOM 485 C ALA A 32 7.035 -8.026 -14.279 1.00 0.00 C ATOM 486 O ALA A 32 6.224 -8.187 -13.366 1.00 0.00 O ATOM 487 CB ALA A 32 9.143 -9.171 -14.983 1.00 0.00 C ATOM 0 H ALA A 32 8.201 -9.295 -12.294 1.00 0.00 H new ATOM 0 HA ALA A 32 8.992 -7.187 -14.199 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.936 -8.870 -16.010 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.221 -9.214 -14.827 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.710 -10.154 -14.799 1.00 0.00 H new ATOM 493 N TYR A 33 6.674 -7.729 -15.522 1.00 0.00 N ATOM 494 CA TYR A 33 5.274 -7.570 -15.895 1.00 0.00 C ATOM 495 C TYR A 33 4.550 -8.913 -15.877 1.00 0.00 C ATOM 496 O TYR A 33 5.126 -9.936 -15.507 1.00 0.00 O ATOM 497 CB TYR A 33 5.162 -6.937 -17.283 1.00 0.00 C ATOM 498 CG TYR A 33 5.482 -5.459 -17.301 1.00 0.00 C ATOM 499 CD1 TYR A 33 4.611 -4.533 -16.742 1.00 0.00 C ATOM 500 CD2 TYR A 33 6.655 -4.990 -17.878 1.00 0.00 C ATOM 501 CE1 TYR A 33 4.898 -3.182 -16.757 1.00 0.00 C ATOM 502 CE2 TYR A 33 6.952 -3.640 -17.897 1.00 0.00 C ATOM 503 CZ TYR A 33 6.070 -2.741 -17.336 1.00 0.00 C ATOM 504 OH TYR A 33 6.361 -1.396 -17.352 1.00 0.00 O ATOM 0 H TYR A 33 7.332 -7.593 -16.289 1.00 0.00 H new ATOM 0 HA TYR A 33 4.803 -6.913 -15.164 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.836 -7.455 -17.965 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.150 -7.086 -17.661 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.693 -4.875 -16.288 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.347 -5.692 -18.319 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.209 -2.475 -16.318 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.869 -3.292 -18.348 1.00 0.00 H new ATOM 0 HH TYR A 33 7.223 -1.253 -17.795 1.00 0.00 H new