USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 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 -110:sc= 0 USER MOD Set 1.2: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 160:sc= -1.04 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.215 K(o=-0.22,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 6.786 7.226 -0.205 1.00 0.00 N ATOM 19 CA CYS A 2 5.863 6.065 -0.404 1.00 0.00 C ATOM 20 C CYS A 2 5.035 5.819 0.865 1.00 0.00 C ATOM 21 O CYS A 2 5.367 6.293 1.936 1.00 0.00 O ATOM 22 CB CYS A 2 6.768 4.865 -0.707 1.00 0.00 C ATOM 23 SG CYS A 2 7.838 4.512 0.712 1.00 0.00 S ATOM 0 HA CYS A 2 5.154 6.242 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.159 3.991 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.376 5.072 -1.587 1.00 0.00 H new ATOM 28 N LEU A 3 3.957 5.085 0.748 1.00 0.00 N ATOM 29 CA LEU A 3 3.097 4.808 1.940 1.00 0.00 C ATOM 30 C LEU A 3 3.635 3.598 2.712 1.00 0.00 C ATOM 31 O LEU A 3 3.870 2.545 2.147 1.00 0.00 O ATOM 32 CB LEU A 3 1.705 4.508 1.372 1.00 0.00 C ATOM 33 CG LEU A 3 1.113 5.775 0.744 1.00 0.00 C ATOM 34 CD1 LEU A 3 0.338 5.403 -0.522 1.00 0.00 C ATOM 35 CD2 LEU A 3 0.163 6.444 1.741 1.00 0.00 C ATOM 0 H LEU A 3 3.634 4.665 -0.124 1.00 0.00 H new ATOM 0 HA LEU A 3 3.078 5.647 2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.770 3.718 0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.050 4.144 2.164 1.00 0.00 H new ATOM 0 HG LEU A 3 1.919 6.463 0.490 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.083 6.304 -0.969 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.011 4.926 -1.234 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.467 4.714 -0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.258 7.345 1.294 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.642 5.755 1.995 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.712 6.709 2.645 1.00 0.00 H new ATOM 47 N GLU A 4 3.831 3.741 4.000 1.00 0.00 N ATOM 48 CA GLU A 4 4.357 2.600 4.817 1.00 0.00 C ATOM 49 C GLU A 4 3.253 1.561 5.064 1.00 0.00 C ATOM 50 O GLU A 4 2.167 1.661 4.527 1.00 0.00 O ATOM 51 CB GLU A 4 4.815 3.227 6.138 1.00 0.00 C ATOM 52 CG GLU A 4 6.116 4.001 5.912 1.00 0.00 C ATOM 53 CD GLU A 4 6.582 4.613 7.235 1.00 0.00 C ATOM 54 OE1 GLU A 4 7.310 3.946 7.951 1.00 0.00 O ATOM 55 OE2 GLU A 4 6.202 5.740 7.511 1.00 0.00 O ATOM 0 H GLU A 4 3.650 4.598 4.522 1.00 0.00 H new ATOM 0 HA GLU A 4 5.171 2.079 4.313 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.044 3.895 6.522 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.967 2.451 6.888 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.883 3.336 5.517 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.961 4.785 5.171 1.00 0.00 H new ATOM 62 N ILE A 5 3.528 0.561 5.867 1.00 0.00 N ATOM 63 CA ILE A 5 2.498 -0.494 6.145 1.00 0.00 C ATOM 64 C ILE A 5 1.271 0.111 6.845 1.00 0.00 C ATOM 65 O ILE A 5 1.378 1.059 7.602 1.00 0.00 O ATOM 66 CB ILE A 5 3.198 -1.519 7.054 1.00 0.00 C ATOM 67 CG1 ILE A 5 2.257 -2.704 7.310 1.00 0.00 C ATOM 68 CG2 ILE A 5 3.571 -0.871 8.391 1.00 0.00 C ATOM 69 CD1 ILE A 5 2.164 -3.569 6.053 1.00 0.00 C ATOM 0 H ILE A 5 4.421 0.428 6.343 1.00 0.00 H new ATOM 0 HA ILE A 5 2.132 -0.953 5.227 1.00 0.00 H new ATOM 0 HB ILE A 5 4.105 -1.868 6.560 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.625 -3.299 8.146 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.267 -2.341 7.588 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.066 -1.606 9.026 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.245 -0.033 8.214 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.668 -0.513 8.886 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.495 -4.409 6.238 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.776 -2.971 5.228 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.155 -3.944 5.795 1.00 0.00 H new ATOM 81 N PHE A 6 0.106 -0.442 6.588 1.00 0.00 N ATOM 82 CA PHE A 6 -1.155 0.071 7.219 1.00 0.00 C ATOM 83 C PHE A 6 -1.326 1.575 6.959 1.00 0.00 C ATOM 84 O PHE A 6 -1.765 2.317 7.818 1.00 0.00 O ATOM 85 CB PHE A 6 -1.007 -0.213 8.721 1.00 0.00 C ATOM 86 CG PHE A 6 -1.194 -1.691 8.980 1.00 0.00 C ATOM 87 CD1 PHE A 6 -2.359 -2.337 8.546 1.00 0.00 C ATOM 88 CD2 PHE A 6 -0.200 -2.417 9.648 1.00 0.00 C ATOM 89 CE1 PHE A 6 -2.531 -3.706 8.783 1.00 0.00 C ATOM 90 CE2 PHE A 6 -0.372 -3.786 9.884 1.00 0.00 C ATOM 91 CZ PHE A 6 -1.536 -4.431 9.451 1.00 0.00 C ATOM 0 H PHE A 6 -0.025 -1.236 5.961 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.039 -0.413 6.803 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.023 0.105 9.066 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.743 0.361 9.284 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.125 -1.779 8.028 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.699 -1.921 9.981 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.431 -4.203 8.451 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.394 -4.345 10.401 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.667 -5.488 9.632 1.00 0.00 H new ATOM 101 N LYS A 7 -0.988 2.026 5.776 1.00 0.00 N ATOM 102 CA LYS A 7 -1.134 3.477 5.454 1.00 0.00 C ATOM 103 C LYS A 7 -2.251 3.675 4.426 1.00 0.00 C ATOM 104 O LYS A 7 -2.320 2.975 3.432 1.00 0.00 O ATOM 105 CB LYS A 7 0.218 3.895 4.870 1.00 0.00 C ATOM 106 CG LYS A 7 0.314 5.422 4.834 1.00 0.00 C ATOM 107 CD LYS A 7 0.607 5.953 6.240 1.00 0.00 C ATOM 108 CE LYS A 7 -0.445 6.998 6.624 1.00 0.00 C ATOM 109 NZ LYS A 7 -0.151 7.344 8.044 1.00 0.00 N ATOM 0 H LYS A 7 -0.617 1.451 5.020 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.397 4.072 6.329 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.028 3.484 5.473 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.332 3.490 3.864 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.102 5.731 4.147 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.618 5.846 4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.599 5.133 6.958 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.603 6.396 6.272 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.379 7.877 5.983 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.454 6.599 6.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.833 8.056 8.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.228 6.490 8.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.813 7.728 8.115 1.00 0.00 H new ATOM 123 N ALA A 8 -3.127 4.623 4.660 1.00 0.00 N ATOM 124 CA ALA A 8 -4.249 4.875 3.701 1.00 0.00 C ATOM 125 C ALA A 8 -3.699 5.118 2.290 1.00 0.00 C ATOM 126 O ALA A 8 -3.067 6.124 2.024 1.00 0.00 O ATOM 127 CB ALA A 8 -4.953 6.129 4.227 1.00 0.00 C ATOM 0 H ALA A 8 -3.113 5.235 5.476 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.929 4.026 3.634 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.790 6.377 3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.322 5.943 5.235 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.249 6.961 4.246 1.00 0.00 H new ATOM 133 N CYS A 9 -3.935 4.198 1.389 1.00 0.00 N ATOM 134 CA CYS A 9 -3.430 4.358 -0.007 1.00 0.00 C ATOM 135 C CYS A 9 -4.601 4.335 -0.995 1.00 0.00 C ATOM 136 O CYS A 9 -5.494 3.515 -0.893 1.00 0.00 O ATOM 137 CB CYS A 9 -2.508 3.157 -0.236 1.00 0.00 C ATOM 138 SG CYS A 9 -1.945 3.147 -1.956 1.00 0.00 S ATOM 0 H CYS A 9 -4.458 3.340 1.562 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.908 5.304 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.652 3.208 0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.037 2.231 -0.010 1.00 0.00 H new ATOM 143 N ASN A 10 -4.600 5.232 -1.949 1.00 0.00 N ATOM 144 CA ASN A 10 -5.713 5.270 -2.948 1.00 0.00 C ATOM 145 C ASN A 10 -5.489 4.213 -4.036 1.00 0.00 C ATOM 146 O ASN A 10 -4.362 3.882 -4.351 1.00 0.00 O ATOM 147 CB ASN A 10 -5.663 6.676 -3.551 1.00 0.00 C ATOM 148 CG ASN A 10 -6.211 7.687 -2.540 1.00 0.00 C ATOM 149 OD1 ASN A 10 -7.408 7.828 -2.393 1.00 0.00 O ATOM 150 ND2 ASN A 10 -5.378 8.400 -1.830 1.00 0.00 N ATOM 0 H ASN A 10 -3.877 5.940 -2.080 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.680 5.057 -2.492 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.638 6.932 -3.818 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.249 6.710 -4.469 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.733 9.075 -1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.372 8.282 -1.953 1.00 0.00 H new ATOM 157 N PRO A 11 -6.577 3.722 -4.584 1.00 0.00 N ATOM 158 CA PRO A 11 -6.494 2.696 -5.657 1.00 0.00 C ATOM 159 C PRO A 11 -5.964 3.322 -6.953 1.00 0.00 C ATOM 160 O PRO A 11 -5.198 2.713 -7.676 1.00 0.00 O ATOM 161 CB PRO A 11 -7.939 2.231 -5.824 1.00 0.00 C ATOM 162 CG PRO A 11 -8.770 3.374 -5.337 1.00 0.00 C ATOM 163 CD PRO A 11 -7.971 4.071 -4.267 1.00 0.00 C ATOM 0 HA PRO A 11 -5.816 1.877 -5.417 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.161 1.997 -6.865 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.133 1.327 -5.246 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.002 4.058 -6.153 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.721 3.019 -4.939 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.128 5.149 -4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.252 3.729 -3.271 1.00 0.00 H new ATOM 171 N SER A 12 -6.361 4.538 -7.243 1.00 0.00 N ATOM 172 CA SER A 12 -5.877 5.215 -8.483 1.00 0.00 C ATOM 173 C SER A 12 -4.435 5.695 -8.289 1.00 0.00 C ATOM 174 O SER A 12 -3.610 5.575 -9.174 1.00 0.00 O ATOM 175 CB SER A 12 -6.817 6.407 -8.683 1.00 0.00 C ATOM 176 OG SER A 12 -8.119 5.932 -8.998 1.00 0.00 O ATOM 0 H SER A 12 -7.001 5.090 -6.672 1.00 0.00 H new ATOM 0 HA SER A 12 -5.880 4.549 -9.346 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.848 7.015 -7.779 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.447 7.046 -9.485 1.00 0.00 H new ATOM 0 HG SER A 12 -8.723 6.693 -9.125 1.00 0.00 H new ATOM 182 N ASN A 13 -4.125 6.231 -7.133 1.00 0.00 N ATOM 183 CA ASN A 13 -2.736 6.714 -6.877 1.00 0.00 C ATOM 184 C ASN A 13 -1.951 5.665 -6.083 1.00 0.00 C ATOM 185 O ASN A 13 -1.908 5.692 -4.866 1.00 0.00 O ATOM 186 CB ASN A 13 -2.901 8.003 -6.068 1.00 0.00 C ATOM 187 CG ASN A 13 -1.862 9.028 -6.528 1.00 0.00 C ATOM 188 OD1 ASN A 13 -2.202 10.016 -7.147 1.00 0.00 O ATOM 189 ND2 ASN A 13 -0.600 8.833 -6.250 1.00 0.00 N ATOM 0 H ASN A 13 -4.776 6.354 -6.357 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.182 6.889 -7.799 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.906 8.403 -6.201 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.778 7.796 -5.005 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.100 9.511 -6.553 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.315 8.003 -5.730 1.00 0.00 H new ATOM 196 N ASP A 14 -1.329 4.739 -6.770 1.00 0.00 N ATOM 197 CA ASP A 14 -0.541 3.682 -6.069 1.00 0.00 C ATOM 198 C ASP A 14 0.855 4.212 -5.724 1.00 0.00 C ATOM 199 O ASP A 14 1.699 4.371 -6.587 1.00 0.00 O ATOM 200 CB ASP A 14 -0.455 2.519 -7.065 1.00 0.00 C ATOM 201 CG ASP A 14 0.597 1.507 -6.593 1.00 0.00 C ATOM 202 OD1 ASP A 14 0.321 0.790 -5.646 1.00 0.00 O ATOM 203 OD2 ASP A 14 1.662 1.469 -7.189 1.00 0.00 O ATOM 0 H ASP A 14 -1.334 4.671 -7.788 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.002 3.372 -5.131 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.426 2.033 -7.155 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.194 2.894 -8.054 1.00 0.00 H new ATOM 208 N GLN A 15 1.100 4.482 -4.468 1.00 0.00 N ATOM 209 CA GLN A 15 2.440 4.999 -4.059 1.00 0.00 C ATOM 210 C GLN A 15 2.896 4.311 -2.766 1.00 0.00 C ATOM 211 O GLN A 15 3.253 4.957 -1.801 1.00 0.00 O ATOM 212 CB GLN A 15 2.234 6.502 -3.838 1.00 0.00 C ATOM 213 CG GLN A 15 2.792 7.279 -5.034 1.00 0.00 C ATOM 214 CD GLN A 15 3.916 8.207 -4.564 1.00 0.00 C ATOM 215 OE1 GLN A 15 4.888 7.760 -3.986 1.00 0.00 O ATOM 216 NE2 GLN A 15 3.826 9.489 -4.792 1.00 0.00 N ATOM 0 H GLN A 15 0.430 4.367 -3.708 1.00 0.00 H new ATOM 0 HA GLN A 15 3.209 4.804 -4.806 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.173 6.719 -3.713 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.734 6.817 -2.922 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.169 6.587 -5.787 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.999 7.861 -5.505 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.011 9.865 -5.277 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.571 10.115 -4.485 1.00 0.00 H new ATOM 225 N CYS A 16 2.889 3.003 -2.747 1.00 0.00 N ATOM 226 CA CYS A 16 3.323 2.264 -1.523 1.00 0.00 C ATOM 227 C CYS A 16 4.836 2.032 -1.551 1.00 0.00 C ATOM 228 O CYS A 16 5.467 2.131 -2.586 1.00 0.00 O ATOM 229 CB CYS A 16 2.576 0.931 -1.582 1.00 0.00 C ATOM 230 SG CYS A 16 2.470 0.226 0.080 1.00 0.00 S ATOM 0 H CYS A 16 2.601 2.413 -3.528 1.00 0.00 H new ATOM 0 HA CYS A 16 3.105 2.816 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.576 1.080 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.093 0.241 -2.249 1.00 0.00 H new ATOM 235 N CYS A 17 5.421 1.722 -0.421 1.00 0.00 N ATOM 236 CA CYS A 17 6.895 1.482 -0.384 1.00 0.00 C ATOM 237 C CYS A 17 7.222 0.100 -0.970 1.00 0.00 C ATOM 238 O CYS A 17 7.415 -0.863 -0.249 1.00 0.00 O ATOM 239 CB CYS A 17 7.284 1.550 1.097 1.00 0.00 C ATOM 240 SG CYS A 17 6.800 3.154 1.790 1.00 0.00 S ATOM 0 H CYS A 17 4.943 1.625 0.475 1.00 0.00 H new ATOM 0 HA CYS A 17 7.444 2.215 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.797 0.745 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.359 1.406 1.206 1.00 0.00 H new ATOM 245 N LYS A 18 7.292 0.000 -2.276 1.00 0.00 N ATOM 246 CA LYS A 18 7.615 -1.313 -2.919 1.00 0.00 C ATOM 247 C LYS A 18 8.991 -1.803 -2.453 1.00 0.00 C ATOM 248 O LYS A 18 9.216 -2.987 -2.290 1.00 0.00 O ATOM 249 CB LYS A 18 7.629 -1.031 -4.423 1.00 0.00 C ATOM 250 CG LYS A 18 6.944 -2.178 -5.166 1.00 0.00 C ATOM 251 CD LYS A 18 5.897 -1.610 -6.126 1.00 0.00 C ATOM 252 CE LYS A 18 6.505 -1.478 -7.525 1.00 0.00 C ATOM 253 NZ LYS A 18 5.589 -0.560 -8.258 1.00 0.00 N ATOM 0 H LYS A 18 7.139 0.772 -2.925 1.00 0.00 H new ATOM 0 HA LYS A 18 6.894 -2.087 -2.659 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.117 -0.092 -4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.655 -0.919 -4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.682 -2.760 -5.718 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.471 -2.855 -4.455 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.025 -2.263 -6.157 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.555 -0.637 -5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.516 -1.073 -7.479 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.572 -2.447 -8.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.940 -0.420 -9.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.636 -0.974 -8.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.551 0.357 -7.768 1.00 0.00 H new ATOM 267 N SER A 19 9.907 -0.891 -2.230 1.00 0.00 N ATOM 268 CA SER A 19 11.272 -1.278 -1.762 1.00 0.00 C ATOM 269 C SER A 19 11.220 -1.794 -0.314 1.00 0.00 C ATOM 270 O SER A 19 12.112 -2.489 0.134 1.00 0.00 O ATOM 271 CB SER A 19 12.089 0.015 -1.853 1.00 0.00 C ATOM 272 OG SER A 19 13.244 -0.087 -1.029 1.00 0.00 O ATOM 0 H SER A 19 9.765 0.111 -2.354 1.00 0.00 H new ATOM 0 HA SER A 19 11.706 -2.081 -2.357 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.383 0.198 -2.886 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.481 0.863 -1.539 1.00 0.00 H new ATOM 0 HG SER A 19 13.764 0.741 -1.091 1.00 0.00 H new ATOM 278 N SER A 20 10.177 -1.466 0.416 1.00 0.00 N ATOM 279 CA SER A 20 10.062 -1.940 1.829 1.00 0.00 C ATOM 280 C SER A 20 9.025 -3.069 1.931 1.00 0.00 C ATOM 281 O SER A 20 8.406 -3.261 2.962 1.00 0.00 O ATOM 282 CB SER A 20 9.605 -0.712 2.621 1.00 0.00 C ATOM 283 OG SER A 20 10.675 0.223 2.696 1.00 0.00 O ATOM 0 H SER A 20 9.401 -0.889 0.091 1.00 0.00 H new ATOM 0 HA SER A 20 11.001 -2.343 2.208 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.741 -0.255 2.139 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.293 -1.006 3.623 1.00 0.00 H new ATOM 0 HG SER A 20 10.386 1.011 3.201 1.00 0.00 H new ATOM 289 N LYS A 21 8.840 -3.819 0.865 1.00 0.00 N ATOM 290 CA LYS A 21 7.853 -4.949 0.874 1.00 0.00 C ATOM 291 C LYS A 21 6.443 -4.442 1.209 1.00 0.00 C ATOM 292 O LYS A 21 5.751 -5.007 2.034 1.00 0.00 O ATOM 293 CB LYS A 21 8.359 -5.917 1.951 1.00 0.00 C ATOM 294 CG LYS A 21 8.080 -7.359 1.517 1.00 0.00 C ATOM 295 CD LYS A 21 9.165 -7.824 0.541 1.00 0.00 C ATOM 296 CE LYS A 21 9.714 -9.181 0.993 1.00 0.00 C ATOM 297 NZ LYS A 21 10.506 -9.689 -0.163 1.00 0.00 N ATOM 0 H LYS A 21 9.336 -3.694 -0.018 1.00 0.00 H new ATOM 0 HA LYS A 21 7.779 -5.431 -0.101 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.428 -5.774 2.109 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.866 -5.710 2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.057 -8.013 2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.100 -7.423 1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.754 -7.903 -0.465 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.970 -7.090 0.499 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.337 -9.077 1.881 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.906 -9.867 1.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.912 -10.616 0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.886 -9.785 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.273 -9.020 -0.379 1.00 0.00 H new ATOM 311 N LEU A 22 6.012 -3.385 0.567 1.00 0.00 N ATOM 312 CA LEU A 22 4.645 -2.840 0.836 1.00 0.00 C ATOM 313 C LEU A 22 3.942 -2.522 -0.488 1.00 0.00 C ATOM 314 O LEU A 22 4.527 -1.940 -1.382 1.00 0.00 O ATOM 315 CB LEU A 22 4.867 -1.557 1.643 1.00 0.00 C ATOM 316 CG LEU A 22 5.356 -1.903 3.053 1.00 0.00 C ATOM 317 CD1 LEU A 22 5.888 -0.638 3.731 1.00 0.00 C ATOM 318 CD2 LEU A 22 4.195 -2.467 3.875 1.00 0.00 C ATOM 0 H LEU A 22 6.549 -2.874 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 22 4.019 -3.551 1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.598 -0.924 1.141 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.939 -0.988 1.700 1.00 0.00 H new ATOM 0 HG LEU A 22 6.150 -2.647 2.988 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.236 -0.882 4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.715 -0.233 3.148 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.092 0.103 3.794 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.545 -2.713 4.878 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.400 -1.724 3.940 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.812 -3.367 3.394 1.00 0.00 H new ATOM 330 N VAL A 23 2.694 -2.898 -0.618 1.00 0.00 N ATOM 331 CA VAL A 23 1.950 -2.616 -1.887 1.00 0.00 C ATOM 332 C VAL A 23 0.554 -2.064 -1.575 1.00 0.00 C ATOM 333 O VAL A 23 -0.038 -2.388 -0.562 1.00 0.00 O ATOM 334 CB VAL A 23 1.847 -3.961 -2.623 1.00 0.00 C ATOM 335 CG1 VAL A 23 3.246 -4.439 -3.025 1.00 0.00 C ATOM 336 CG2 VAL A 23 1.190 -5.013 -1.717 1.00 0.00 C ATOM 0 H VAL A 23 2.158 -3.388 0.098 1.00 0.00 H new ATOM 0 HA VAL A 23 2.461 -1.869 -2.494 1.00 0.00 H new ATOM 0 HB VAL A 23 1.236 -3.826 -3.515 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.169 -5.393 -3.547 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.707 -3.702 -3.683 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.859 -4.562 -2.132 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.123 -5.961 -2.250 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.791 -5.144 -0.817 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.189 -4.681 -1.440 1.00 0.00 H new ATOM 346 N CYS A 24 0.026 -1.234 -2.440 1.00 0.00 N ATOM 347 CA CYS A 24 -1.333 -0.660 -2.199 1.00 0.00 C ATOM 348 C CYS A 24 -2.403 -1.738 -2.404 1.00 0.00 C ATOM 349 O CYS A 24 -2.593 -2.234 -3.499 1.00 0.00 O ATOM 350 CB CYS A 24 -1.484 0.454 -3.237 1.00 0.00 C ATOM 351 SG CYS A 24 -2.854 1.537 -2.766 1.00 0.00 S ATOM 0 H CYS A 24 0.478 -0.929 -3.302 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.450 -0.285 -1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.560 1.028 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.668 0.025 -4.222 1.00 0.00 H new ATOM 356 N SER A 25 -3.097 -2.106 -1.356 1.00 0.00 N ATOM 357 CA SER A 25 -4.151 -3.157 -1.483 1.00 0.00 C ATOM 358 C SER A 25 -5.546 -2.541 -1.322 1.00 0.00 C ATOM 359 O SER A 25 -5.861 -1.956 -0.303 1.00 0.00 O ATOM 360 CB SER A 25 -3.864 -4.145 -0.352 1.00 0.00 C ATOM 361 OG SER A 25 -2.720 -4.921 -0.685 1.00 0.00 O ATOM 0 H SER A 25 -2.979 -1.723 -0.418 1.00 0.00 H new ATOM 0 HA SER A 25 -4.134 -3.640 -2.460 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.694 -3.608 0.581 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.725 -4.795 -0.194 1.00 0.00 H new ATOM 0 HG SER A 25 -2.993 -5.844 -0.870 1.00 0.00 H new ATOM 367 N ARG A 26 -6.382 -2.675 -2.324 1.00 0.00 N ATOM 368 CA ARG A 26 -7.765 -2.107 -2.239 1.00 0.00 C ATOM 369 C ARG A 26 -8.612 -2.912 -1.242 1.00 0.00 C ATOM 370 O ARG A 26 -9.469 -2.368 -0.572 1.00 0.00 O ATOM 371 CB ARG A 26 -8.337 -2.226 -3.655 1.00 0.00 C ATOM 372 CG ARG A 26 -9.503 -1.247 -3.821 1.00 0.00 C ATOM 373 CD ARG A 26 -10.168 -1.468 -5.184 1.00 0.00 C ATOM 374 NE ARG A 26 -11.264 -2.447 -4.929 1.00 0.00 N ATOM 375 CZ ARG A 26 -12.408 -2.321 -5.548 1.00 0.00 C ATOM 376 NH1 ARG A 26 -12.520 -2.696 -6.796 1.00 0.00 N ATOM 377 NH2 ARG A 26 -13.440 -1.820 -4.920 1.00 0.00 N ATOM 0 H ARG A 26 -6.166 -3.154 -3.198 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.764 -1.075 -1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.562 -2.012 -4.391 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.676 -3.246 -3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.230 -1.393 -3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.144 -0.221 -3.742 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.560 -0.534 -5.587 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.455 -1.855 -5.912 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.121 -3.214 -4.272 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.715 -3.086 -7.285 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.413 -2.598 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.352 -1.527 -3.947 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -14.333 -1.722 -5.403 1.00 0.00 H new ATOM 391 N LYS A 27 -8.371 -4.201 -1.133 1.00 0.00 N ATOM 392 CA LYS A 27 -9.154 -5.041 -0.171 1.00 0.00 C ATOM 393 C LYS A 27 -8.952 -4.520 1.258 1.00 0.00 C ATOM 394 O LYS A 27 -9.897 -4.350 2.004 1.00 0.00 O ATOM 395 CB LYS A 27 -8.584 -6.456 -0.318 1.00 0.00 C ATOM 396 CG LYS A 27 -9.249 -7.389 0.698 1.00 0.00 C ATOM 397 CD LYS A 27 -9.083 -8.842 0.248 1.00 0.00 C ATOM 398 CE LYS A 27 -10.239 -9.686 0.794 1.00 0.00 C ATOM 399 NZ LYS A 27 -9.651 -11.032 1.047 1.00 0.00 N ATOM 0 H LYS A 27 -7.665 -4.705 -1.670 1.00 0.00 H new ATOM 0 HA LYS A 27 -10.225 -5.017 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.755 -6.824 -1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.505 -6.442 -0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.801 -7.249 1.682 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.307 -7.146 0.792 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.063 -8.896 -0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.132 -9.237 0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.644 -9.254 1.709 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.059 -9.742 0.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.385 -11.666 1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.280 -11.421 0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.878 -10.949 1.738 1.00 0.00 H new ATOM 413 N THR A 28 -7.725 -4.253 1.634 1.00 0.00 N ATOM 414 CA THR A 28 -7.453 -3.725 3.006 1.00 0.00 C ATOM 415 C THR A 28 -7.566 -2.190 3.024 1.00 0.00 C ATOM 416 O THR A 28 -7.564 -1.580 4.075 1.00 0.00 O ATOM 417 CB THR A 28 -6.021 -4.161 3.331 1.00 0.00 C ATOM 418 OG1 THR A 28 -5.159 -3.805 2.259 1.00 0.00 O ATOM 419 CG2 THR A 28 -5.983 -5.676 3.543 1.00 0.00 C ATOM 0 H THR A 28 -6.899 -4.378 1.048 1.00 0.00 H new ATOM 0 HA THR A 28 -8.168 -4.103 3.736 1.00 0.00 H new ATOM 0 HB THR A 28 -5.688 -3.661 4.241 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.233 -3.782 2.578 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.964 -5.986 3.774 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.640 -5.944 4.370 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.318 -6.179 2.636 1.00 0.00 H new ATOM 427 N ARG A 29 -7.665 -1.569 1.865 1.00 0.00 N ATOM 428 CA ARG A 29 -7.785 -0.074 1.784 1.00 0.00 C ATOM 429 C ARG A 29 -6.494 0.625 2.250 1.00 0.00 C ATOM 430 O ARG A 29 -6.472 1.828 2.427 1.00 0.00 O ATOM 431 CB ARG A 29 -8.965 0.296 2.690 1.00 0.00 C ATOM 432 CG ARG A 29 -9.952 1.173 1.915 1.00 0.00 C ATOM 433 CD ARG A 29 -10.165 2.491 2.665 1.00 0.00 C ATOM 434 NE ARG A 29 -11.345 3.124 2.010 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.269 3.694 2.737 1.00 0.00 C ATOM 436 NH1 ARG A 29 -13.187 2.965 3.316 1.00 0.00 N ATOM 437 NH2 ARG A 29 -12.275 4.994 2.884 1.00 0.00 N ATOM 0 H ARG A 29 -7.668 -2.043 0.962 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.946 0.252 0.756 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.464 -0.607 3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.607 0.826 3.572 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.570 1.370 0.913 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.902 0.652 1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.349 2.316 3.725 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.285 3.131 2.596 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.431 3.112 0.994 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.182 1.952 3.200 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.908 3.410 3.884 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.559 5.562 2.431 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.996 5.440 3.451 1.00 0.00 H new ATOM 451 N TRP A 30 -5.418 -0.106 2.432 1.00 0.00 N ATOM 452 CA TRP A 30 -4.138 0.536 2.863 1.00 0.00 C ATOM 453 C TRP A 30 -2.938 -0.279 2.364 1.00 0.00 C ATOM 454 O TRP A 30 -3.096 -1.301 1.719 1.00 0.00 O ATOM 455 CB TRP A 30 -4.182 0.591 4.405 1.00 0.00 C ATOM 456 CG TRP A 30 -4.311 -0.780 5.007 1.00 0.00 C ATOM 457 CD1 TRP A 30 -3.500 -1.833 4.750 1.00 0.00 C ATOM 458 CD2 TRP A 30 -5.287 -1.249 5.983 1.00 0.00 C ATOM 459 NE1 TRP A 30 -3.922 -2.918 5.495 1.00 0.00 N ATOM 460 CE2 TRP A 30 -5.020 -2.608 6.272 1.00 0.00 C ATOM 461 CE3 TRP A 30 -6.370 -0.633 6.637 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -5.799 -3.332 7.175 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -7.156 -1.358 7.548 1.00 0.00 C ATOM 464 CH2 TRP A 30 -6.870 -2.705 7.816 1.00 0.00 C ATOM 0 H TRP A 30 -5.373 -1.116 2.301 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.027 1.537 2.446 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.276 1.068 4.778 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.022 1.209 4.723 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.659 -1.826 4.072 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.477 -3.835 5.473 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -6.598 0.404 6.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.576 -4.369 7.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.985 -0.876 8.045 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -7.478 -3.257 8.518 1.00 0.00 H new ATOM 475 N CYS A 31 -1.742 0.170 2.650 1.00 0.00 N ATOM 476 CA CYS A 31 -0.527 -0.570 2.189 1.00 0.00 C ATOM 477 C CYS A 31 -0.374 -1.882 2.966 1.00 0.00 C ATOM 478 O CYS A 31 -0.419 -1.904 4.182 1.00 0.00 O ATOM 479 CB CYS A 31 0.648 0.364 2.477 1.00 0.00 C ATOM 480 SG CYS A 31 1.039 1.317 0.992 1.00 0.00 S ATOM 0 H CYS A 31 -1.554 1.019 3.184 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.586 -0.833 1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.399 1.036 3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.517 -0.214 2.790 1.00 0.00 H new ATOM 485 N LYS A 32 -0.198 -2.973 2.266 1.00 0.00 N ATOM 486 CA LYS A 32 -0.046 -4.294 2.946 1.00 0.00 C ATOM 487 C LYS A 32 1.266 -4.961 2.520 1.00 0.00 C ATOM 488 O LYS A 32 1.749 -4.754 1.423 1.00 0.00 O ATOM 489 CB LYS A 32 -1.250 -5.112 2.469 1.00 0.00 C ATOM 490 CG LYS A 32 -1.235 -6.499 3.120 1.00 0.00 C ATOM 491 CD LYS A 32 -2.576 -7.194 2.866 1.00 0.00 C ATOM 492 CE LYS A 32 -2.637 -7.684 1.415 1.00 0.00 C ATOM 493 NZ LYS A 32 -4.085 -7.664 1.057 1.00 0.00 N ATOM 0 H LYS A 32 -0.153 -3.006 1.248 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.013 -4.206 4.032 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.175 -4.593 2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.226 -5.211 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.420 -7.096 2.711 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.057 -6.408 4.192 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.696 -8.035 3.549 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.397 -6.504 3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.059 -7.036 0.756 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.222 -8.687 1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.205 -7.988 0.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.609 -8.295 1.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.452 -6.695 1.149 1.00 0.00 H new ATOM 507 N TYR A 33 1.843 -5.763 3.383 1.00 0.00 N ATOM 508 CA TYR A 33 3.125 -6.452 3.032 1.00 0.00 C ATOM 509 C TYR A 33 2.956 -7.262 1.739 1.00 0.00 C ATOM 510 O TYR A 33 1.891 -7.782 1.456 1.00 0.00 O ATOM 511 CB TYR A 33 3.446 -7.372 4.223 1.00 0.00 C ATOM 512 CG TYR A 33 2.416 -8.480 4.333 1.00 0.00 C ATOM 513 CD1 TYR A 33 2.590 -9.675 3.621 1.00 0.00 C ATOM 514 CD2 TYR A 33 1.290 -8.313 5.150 1.00 0.00 C ATOM 515 CE1 TYR A 33 1.641 -10.698 3.725 1.00 0.00 C ATOM 516 CE2 TYR A 33 0.342 -9.336 5.254 1.00 0.00 C ATOM 517 CZ TYR A 33 0.516 -10.529 4.541 1.00 0.00 C ATOM 518 OH TYR A 33 -0.421 -11.538 4.643 1.00 0.00 O ATOM 0 H TYR A 33 1.482 -5.970 4.314 1.00 0.00 H new ATOM 0 HA TYR A 33 3.933 -5.742 2.855 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.440 -7.803 4.100 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.463 -6.791 5.145 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.458 -9.806 2.991 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.154 -7.393 5.700 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.776 -11.618 3.176 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.525 -9.206 5.885 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.138 -11.259 5.250 1.00 0.00 H new ATOM 528 N GLN A 34 3.996 -7.367 0.952 1.00 0.00 N ATOM 529 CA GLN A 34 3.895 -8.138 -0.325 1.00 0.00 C ATOM 530 C GLN A 34 3.949 -9.645 -0.045 1.00 0.00 C ATOM 531 O GLN A 34 4.636 -10.095 0.853 1.00 0.00 O ATOM 532 CB GLN A 34 5.103 -7.703 -1.157 1.00 0.00 C ATOM 533 CG GLN A 34 4.835 -7.996 -2.636 1.00 0.00 C ATOM 534 CD GLN A 34 5.643 -7.036 -3.517 1.00 0.00 C ATOM 535 OE1 GLN A 34 6.261 -6.110 -3.027 1.00 0.00 O ATOM 536 NE2 GLN A 34 5.663 -7.218 -4.809 1.00 0.00 N ATOM 0 H GLN A 34 4.910 -6.953 1.137 1.00 0.00 H new ATOM 0 HA GLN A 34 2.956 -7.946 -0.844 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.292 -6.639 -1.014 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.996 -8.233 -0.826 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.105 -9.027 -2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.771 -7.890 -2.849 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.146 -7.994 -5.223 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.196 -6.585 -5.405 1.00 0.00 H new