USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 hydrogens (3 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 26 GLN :FLIP amide:sc=-0.00419 F(o=0.37!,f=1) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -173:sc= 1.05 (180deg=0.949) USER MOD Single : A 2 SER OG : rot 35:sc= 0.145 USER MOD Single : A 7 THR OG1 : rot -83:sc= 0.538 USER MOD Single : A 8 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.12) USER MOD Single : A 12 MET CE :methyl -172:sc= 0 (180deg=-0.0243) USER MOD Single : A 13 THR OG1 : rot 115:sc= 0.241 USER MOD Single : A 18 SER OG : rot 81:sc= 0.933 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.814 K(o=-0.81,f=-6.8!) USER MOD Single : A 27 ASN : amide:sc= 0.148 K(o=0.15,f=-0.61) USER MOD Single : A 29 LYS NZ :NH3+ -158:sc= 1.8 (180deg=0.872) USER MOD Single : A 32 LYS NZ :NH3+ -109:sc= 0.532 (180deg=-0.016) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.761 7.346 1.062 1.00 0.00 C HETATM 2 O ACE A 0 6.563 7.951 0.009 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.679 7.934 2.127 1.00 0.00 C HETATM 0 H1 ACE A 0 7.118 8.081 3.050 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.508 7.250 2.311 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.069 8.892 1.783 1.00 0.00 H new ATOM 7 N LEU A 1 6.202 6.164 1.341 1.00 0.00 N ATOM 8 CA LEU A 1 5.293 5.477 0.436 1.00 0.00 C ATOM 9 C LEU A 1 3.976 6.242 0.335 1.00 0.00 C ATOM 10 O LEU A 1 3.262 6.390 1.327 1.00 0.00 O ATOM 11 CB LEU A 1 5.057 4.041 0.929 1.00 0.00 C ATOM 12 CG LEU A 1 3.939 3.295 0.174 1.00 0.00 C ATOM 13 CD1 LEU A 1 4.175 3.225 -1.339 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.821 1.876 0.737 1.00 0.00 C ATOM 0 H LEU A 1 6.373 5.658 2.210 1.00 0.00 H new ATOM 0 HA LEU A 1 5.737 5.433 -0.558 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.985 3.478 0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.809 4.068 1.990 1.00 0.00 H new ATOM 0 HG LEU A 1 3.017 3.857 0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.353 2.688 -1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.230 4.235 -1.746 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.111 2.703 -1.537 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.032 1.340 0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.768 1.352 0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.579 1.925 1.799 1.00 0.00 H new ATOM 26 N SER A 2 3.639 6.689 -0.878 1.00 0.00 N ATOM 27 CA SER A 2 2.331 7.234 -1.184 1.00 0.00 C ATOM 28 C SER A 2 1.300 6.105 -1.118 1.00 0.00 C ATOM 29 O SER A 2 1.494 5.054 -1.732 1.00 0.00 O ATOM 30 CB SER A 2 2.354 7.863 -2.580 1.00 0.00 C ATOM 31 OG SER A 2 2.815 6.925 -3.532 1.00 0.00 O ATOM 0 H SER A 2 4.276 6.679 -1.674 1.00 0.00 H new ATOM 0 HA SER A 2 2.064 8.006 -0.462 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.354 8.204 -2.849 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.001 8.740 -2.581 1.00 0.00 H new ATOM 0 HG SER A 2 2.501 6.029 -3.287 1.00 0.00 H new ATOM 37 N ILE A 3 0.200 6.335 -0.394 1.00 0.00 N ATOM 38 CA ILE A 3 -0.903 5.399 -0.238 1.00 0.00 C ATOM 39 C ILE A 3 -1.423 4.934 -1.607 1.00 0.00 C ATOM 40 O ILE A 3 -1.896 3.807 -1.741 1.00 0.00 O ATOM 41 CB ILE A 3 -1.987 6.067 0.646 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.970 5.350 2.003 1.00 0.00 C ATOM 43 CG2 ILE A 3 -3.398 6.033 0.033 1.00 0.00 C ATOM 44 CD1 ILE A 3 -2.963 5.911 3.026 1.00 0.00 C ATOM 0 H ILE A 3 0.054 7.208 0.113 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.574 4.490 0.266 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.749 7.126 0.743 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.187 4.294 1.845 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.965 5.410 2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.101 6.519 0.710 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.392 6.558 -0.922 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.702 4.998 -0.123 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.885 5.347 3.956 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.735 6.960 3.217 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.976 5.826 2.634 1.00 0.00 H new ATOM 56 N GLU A 4 -1.323 5.794 -2.629 1.00 0.00 N ATOM 57 CA GLU A 4 -1.764 5.475 -3.973 1.00 0.00 C ATOM 58 C GLU A 4 -0.932 4.339 -4.559 1.00 0.00 C ATOM 59 O GLU A 4 -1.492 3.351 -5.028 1.00 0.00 O ATOM 60 CB GLU A 4 -1.697 6.725 -4.860 1.00 0.00 C ATOM 61 CG GLU A 4 -2.925 7.615 -4.638 1.00 0.00 C ATOM 62 CD GLU A 4 -2.890 8.844 -5.542 1.00 0.00 C ATOM 63 OE1 GLU A 4 -3.662 8.913 -6.496 1.00 0.00 O ATOM 64 OE2 GLU A 4 -1.979 9.803 -5.211 1.00 0.00 O ATOM 0 H GLU A 4 -0.931 6.731 -2.536 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.800 5.139 -3.932 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.790 7.287 -4.637 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.640 6.430 -5.908 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.832 7.043 -4.834 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.965 7.929 -3.595 1.00 0.00 H new ATOM 72 N ASP A 5 0.400 4.458 -4.510 1.00 0.00 N ATOM 73 CA ASP A 5 1.278 3.390 -4.962 1.00 0.00 C ATOM 74 C ASP A 5 0.969 2.097 -4.217 1.00 0.00 C ATOM 75 O ASP A 5 0.898 1.046 -4.848 1.00 0.00 O ATOM 76 CB ASP A 5 2.747 3.779 -4.784 1.00 0.00 C ATOM 77 CG ASP A 5 3.679 2.661 -5.253 1.00 0.00 C ATOM 78 OD1 ASP A 5 4.208 1.916 -4.426 1.00 0.00 O ATOM 79 OD2 ASP A 5 3.853 2.563 -6.602 1.00 0.00 O ATOM 0 H ASP A 5 0.886 5.284 -4.161 1.00 0.00 H new ATOM 0 HA ASP A 5 1.100 3.228 -6.025 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.955 4.689 -5.347 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.942 4.002 -3.735 1.00 0.00 H new ATOM 85 N PHE A 6 0.766 2.177 -2.896 1.00 0.00 N ATOM 86 CA PHE A 6 0.421 1.005 -2.107 1.00 0.00 C ATOM 87 C PHE A 6 -0.799 0.285 -2.686 1.00 0.00 C ATOM 88 O PHE A 6 -0.702 -0.874 -3.081 1.00 0.00 O ATOM 89 CB PHE A 6 0.161 1.344 -0.632 1.00 0.00 C ATOM 90 CG PHE A 6 -0.143 0.071 0.127 1.00 0.00 C ATOM 91 CD1 PHE A 6 0.874 -0.881 0.310 1.00 0.00 C ATOM 92 CD2 PHE A 6 -1.462 -0.239 0.508 1.00 0.00 C ATOM 93 CE1 PHE A 6 0.535 -2.199 0.637 1.00 0.00 C ATOM 94 CE2 PHE A 6 -1.793 -1.558 0.860 1.00 0.00 C ATOM 95 CZ PHE A 6 -0.799 -2.548 0.887 1.00 0.00 C ATOM 0 H PHE A 6 0.836 3.042 -2.359 1.00 0.00 H new ATOM 0 HA PHE A 6 1.287 0.345 -2.154 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.032 1.839 -0.202 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.674 2.039 -0.548 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.910 -0.598 0.199 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.216 0.534 0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.307 -2.952 0.697 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.813 -1.810 1.110 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.061 -3.574 1.099 1.00 0.00 H new ATOM 105 N THR A 7 -1.946 0.971 -2.710 1.00 0.00 N ATOM 106 CA THR A 7 -3.225 0.406 -3.083 1.00 0.00 C ATOM 107 C THR A 7 -3.184 -0.179 -4.492 1.00 0.00 C ATOM 108 O THR A 7 -3.629 -1.305 -4.695 1.00 0.00 O ATOM 109 CB THR A 7 -4.296 1.495 -2.961 1.00 0.00 C ATOM 110 OG1 THR A 7 -3.888 2.702 -3.570 1.00 0.00 O ATOM 111 CG2 THR A 7 -4.669 1.757 -1.499 1.00 0.00 C ATOM 0 H THR A 7 -2.001 1.959 -2.462 1.00 0.00 H new ATOM 0 HA THR A 7 -3.468 -0.417 -2.411 1.00 0.00 H new ATOM 0 HB THR A 7 -5.176 1.123 -3.486 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.324 3.208 -2.948 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.431 2.535 -1.452 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.057 0.841 -1.053 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.785 2.081 -0.950 1.00 0.00 H new ATOM 119 N GLN A 8 -2.642 0.572 -5.457 1.00 0.00 N ATOM 120 CA GLN A 8 -2.559 0.120 -6.839 1.00 0.00 C ATOM 121 C GLN A 8 -1.618 -1.080 -6.988 1.00 0.00 C ATOM 122 O GLN A 8 -1.910 -1.989 -7.761 1.00 0.00 O ATOM 123 CB GLN A 8 -2.134 1.277 -7.754 1.00 0.00 C ATOM 124 CG GLN A 8 -3.134 2.444 -7.764 1.00 0.00 C ATOM 125 CD GLN A 8 -4.528 2.020 -8.221 1.00 0.00 C ATOM 126 OE1 GLN A 8 -4.789 1.926 -9.417 1.00 0.00 O ATOM 127 NE2 GLN A 8 -5.428 1.767 -7.268 1.00 0.00 N ATOM 0 H GLN A 8 -2.253 1.502 -5.298 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.551 -0.214 -7.143 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.160 1.646 -7.433 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.014 0.902 -8.770 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.198 2.871 -6.763 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.763 3.230 -8.422 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.169 1.857 -6.285 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.374 1.483 -7.522 1.00 0.00 H new ATOM 136 N ALA A 9 -0.495 -1.091 -6.259 1.00 0.00 N ATOM 137 CA ALA A 9 0.510 -2.138 -6.380 1.00 0.00 C ATOM 138 C ALA A 9 0.052 -3.448 -5.731 1.00 0.00 C ATOM 139 O ALA A 9 0.368 -4.521 -6.246 1.00 0.00 O ATOM 140 CB ALA A 9 1.830 -1.659 -5.766 1.00 0.00 C ATOM 0 H ALA A 9 -0.264 -0.373 -5.572 1.00 0.00 H new ATOM 0 HA ALA A 9 0.659 -2.344 -7.440 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.580 -2.444 -5.858 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.173 -0.767 -6.290 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.677 -1.425 -4.713 1.00 0.00 H new ATOM 146 N PHE A 10 -0.674 -3.368 -4.608 1.00 0.00 N ATOM 147 CA PHE A 10 -1.055 -4.532 -3.814 1.00 0.00 C ATOM 148 C PHE A 10 -2.462 -5.026 -4.126 1.00 0.00 C ATOM 149 O PHE A 10 -2.678 -6.232 -4.229 1.00 0.00 O ATOM 150 CB PHE A 10 -0.936 -4.233 -2.311 1.00 0.00 C ATOM 151 CG PHE A 10 0.126 -5.066 -1.634 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.152 -6.386 -1.235 1.00 0.00 C ATOM 153 CD2 PHE A 10 1.405 -4.526 -1.432 1.00 0.00 C ATOM 154 CE1 PHE A 10 0.875 -7.191 -0.712 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.397 -5.298 -0.810 1.00 0.00 C ATOM 156 CZ PHE A 10 2.162 -6.654 -0.536 1.00 0.00 C ATOM 0 H PHE A 10 -1.013 -2.485 -4.227 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.359 -5.326 -4.086 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.707 -3.176 -2.172 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.897 -4.417 -1.831 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.153 -6.780 -1.330 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.625 -3.519 -1.754 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.676 -8.219 -0.446 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.342 -4.849 -0.542 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.968 -7.284 -0.191 1.00 0.00 H new ATOM 166 N GLY A 11 -3.418 -4.097 -4.213 1.00 0.00 N ATOM 167 CA GLY A 11 -4.835 -4.417 -4.278 1.00 0.00 C ATOM 168 C GLY A 11 -5.393 -4.720 -2.882 1.00 0.00 C ATOM 169 O GLY A 11 -6.359 -5.471 -2.762 1.00 0.00 O ATOM 0 H GLY A 11 -3.222 -3.096 -4.240 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.380 -3.582 -4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.988 -5.277 -4.930 1.00 0.00 H new ATOM 173 N MET A 12 -4.778 -4.149 -1.833 1.00 0.00 N ATOM 174 CA MET A 12 -5.204 -4.258 -0.441 1.00 0.00 C ATOM 175 C MET A 12 -5.329 -2.852 0.141 1.00 0.00 C ATOM 176 O MET A 12 -4.895 -1.871 -0.462 1.00 0.00 O ATOM 177 CB MET A 12 -4.194 -5.115 0.345 1.00 0.00 C ATOM 178 CG MET A 12 -4.613 -5.521 1.764 1.00 0.00 C ATOM 179 SD MET A 12 -4.032 -7.160 2.297 1.00 0.00 S ATOM 180 CE MET A 12 -2.294 -6.832 2.689 1.00 0.00 C ATOM 0 H MET A 12 -3.939 -3.579 -1.943 1.00 0.00 H new ATOM 0 HA MET A 12 -6.174 -4.750 -0.371 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.995 -6.022 -0.227 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.255 -4.566 0.409 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.240 -4.774 2.465 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.701 -5.500 1.825 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.783 -7.773 2.891 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.818 -6.335 1.844 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.234 -6.191 3.568 1.00 0.00 H new ATOM 190 N THR A 13 -5.922 -2.777 1.333 1.00 0.00 N ATOM 191 CA THR A 13 -6.034 -1.559 2.120 1.00 0.00 C ATOM 192 C THR A 13 -4.728 -1.272 2.860 1.00 0.00 C ATOM 193 O THR A 13 -4.092 -2.193 3.375 1.00 0.00 O ATOM 194 CB THR A 13 -7.256 -1.600 3.068 1.00 0.00 C ATOM 195 OG1 THR A 13 -6.926 -1.119 4.347 1.00 0.00 O ATOM 196 CG2 THR A 13 -7.853 -2.994 3.296 1.00 0.00 C ATOM 0 H THR A 13 -6.347 -3.586 1.786 1.00 0.00 H new ATOM 0 HA THR A 13 -6.208 -0.728 1.437 1.00 0.00 H new ATOM 0 HB THR A 13 -7.988 -0.977 2.554 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.425 -0.294 4.525 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.704 -2.919 3.974 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.183 -3.409 2.344 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.097 -3.646 3.733 1.00 0.00 H new ATOM 204 N PRO A 14 -4.332 0.008 2.951 1.00 0.00 N ATOM 205 CA PRO A 14 -3.212 0.421 3.770 1.00 0.00 C ATOM 206 C PRO A 14 -3.527 0.220 5.253 1.00 0.00 C ATOM 207 O PRO A 14 -2.591 0.143 6.042 1.00 0.00 O ATOM 208 CB PRO A 14 -2.969 1.890 3.427 1.00 0.00 C ATOM 209 CG PRO A 14 -4.359 2.391 3.041 1.00 0.00 C ATOM 210 CD PRO A 14 -5.005 1.169 2.390 1.00 0.00 C ATOM 0 HA PRO A 14 -2.319 -0.172 3.575 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.564 2.440 4.276 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.259 2.000 2.607 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.922 2.727 3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.306 3.233 2.351 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.075 1.137 2.597 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.891 1.199 1.306 1.00 0.00 H new ATOM 218 N ALA A 15 -4.808 0.106 5.646 1.00 0.00 N ATOM 219 CA ALA A 15 -5.154 -0.175 7.036 1.00 0.00 C ATOM 220 C ALA A 15 -4.771 -1.614 7.389 1.00 0.00 C ATOM 221 O ALA A 15 -4.132 -1.845 8.416 1.00 0.00 O ATOM 222 CB ALA A 15 -6.637 0.099 7.304 1.00 0.00 C ATOM 0 H ALA A 15 -5.609 0.204 5.022 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.587 0.496 7.681 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.865 -0.119 8.347 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.857 1.146 7.096 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.246 -0.535 6.659 1.00 0.00 H new ATOM 228 N ALA A 16 -5.123 -2.570 6.516 1.00 0.00 N ATOM 229 CA ALA A 16 -4.710 -3.965 6.640 1.00 0.00 C ATOM 230 C ALA A 16 -3.191 -4.072 6.736 1.00 0.00 C ATOM 231 O ALA A 16 -2.671 -4.807 7.573 1.00 0.00 O ATOM 232 CB ALA A 16 -5.216 -4.777 5.442 1.00 0.00 C ATOM 0 H ALA A 16 -5.707 -2.389 5.700 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.145 -4.370 7.554 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.901 -5.815 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.304 -4.730 5.404 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.803 -4.364 4.522 1.00 0.00 H new ATOM 238 N PHE A 17 -2.487 -3.321 5.884 1.00 0.00 N ATOM 239 CA PHE A 17 -1.035 -3.274 5.882 1.00 0.00 C ATOM 240 C PHE A 17 -0.521 -2.736 7.222 1.00 0.00 C ATOM 241 O PHE A 17 0.339 -3.351 7.848 1.00 0.00 O ATOM 242 CB PHE A 17 -0.558 -2.427 4.684 1.00 0.00 C ATOM 243 CG PHE A 17 0.574 -3.040 3.887 1.00 0.00 C ATOM 244 CD1 PHE A 17 0.415 -4.333 3.359 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.761 -2.326 3.634 1.00 0.00 C ATOM 246 CE1 PHE A 17 1.442 -4.928 2.615 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.820 -2.951 2.950 1.00 0.00 C ATOM 248 CZ PHE A 17 2.666 -4.262 2.464 1.00 0.00 C ATOM 0 H PHE A 17 -2.918 -2.728 5.175 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.625 -4.277 5.767 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.403 -2.257 4.017 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.240 -1.451 5.050 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.506 -4.872 3.528 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.858 -1.302 3.964 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.291 -5.896 2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.751 -2.424 2.798 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.492 -4.756 1.974 1.00 0.00 H new ATOM 258 N SER A 18 -1.082 -1.605 7.665 1.00 0.00 N ATOM 259 CA SER A 18 -0.645 -0.854 8.838 1.00 0.00 C ATOM 260 C SER A 18 -0.832 -1.636 10.136 1.00 0.00 C ATOM 261 O SER A 18 -0.100 -1.396 11.094 1.00 0.00 O ATOM 262 CB SER A 18 -1.351 0.502 8.922 1.00 0.00 C ATOM 263 OG SER A 18 -0.901 1.347 7.884 1.00 0.00 O ATOM 0 H SER A 18 -1.880 -1.176 7.197 1.00 0.00 H new ATOM 0 HA SER A 18 0.425 -0.683 8.715 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.430 0.365 8.848 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.154 0.964 9.889 1.00 0.00 H new ATOM 0 HG SER A 18 -1.369 1.122 7.053 1.00 0.00 H new ATOM 269 N ALA A 19 -1.794 -2.566 10.166 1.00 0.00 N ATOM 270 CA ALA A 19 -2.022 -3.450 11.297 1.00 0.00 C ATOM 271 C ALA A 19 -0.753 -4.206 11.705 1.00 0.00 C ATOM 272 O ALA A 19 -0.565 -4.481 12.889 1.00 0.00 O ATOM 273 CB ALA A 19 -3.139 -4.435 10.952 1.00 0.00 C ATOM 0 H ALA A 19 -2.440 -2.721 9.392 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.316 -2.838 12.150 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.312 -5.100 11.798 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.053 -3.885 10.729 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.849 -5.024 10.082 1.00 0.00 H new ATOM 279 N LEU A 20 0.112 -4.545 10.738 1.00 0.00 N ATOM 280 CA LEU A 20 1.338 -5.292 11.012 1.00 0.00 C ATOM 281 C LEU A 20 2.463 -4.326 11.405 1.00 0.00 C ATOM 282 O LEU A 20 2.394 -3.152 11.050 1.00 0.00 O ATOM 283 CB LEU A 20 1.787 -6.085 9.771 1.00 0.00 C ATOM 284 CG LEU A 20 0.666 -6.682 8.904 1.00 0.00 C ATOM 285 CD1 LEU A 20 1.288 -7.267 7.632 1.00 0.00 C ATOM 286 CD2 LEU A 20 -0.109 -7.763 9.664 1.00 0.00 C ATOM 0 H LEU A 20 -0.021 -4.310 9.754 1.00 0.00 H new ATOM 0 HA LEU A 20 1.132 -5.985 11.828 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.391 -5.428 9.145 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.435 -6.897 10.100 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.042 -5.895 8.645 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.504 -7.694 7.007 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.801 -6.478 7.082 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.002 -8.045 7.901 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.894 -8.165 9.024 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.571 -8.565 9.951 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.556 -7.329 10.558 1.00 0.00 H new ATOM 298 N PRO A 21 3.526 -4.786 12.089 1.00 0.00 N ATOM 299 CA PRO A 21 4.729 -3.991 12.287 1.00 0.00 C ATOM 300 C PRO A 21 5.309 -3.548 10.943 1.00 0.00 C ATOM 301 O PRO A 21 5.303 -4.306 9.973 1.00 0.00 O ATOM 302 CB PRO A 21 5.722 -4.872 13.050 1.00 0.00 C ATOM 303 CG PRO A 21 5.151 -6.285 12.928 1.00 0.00 C ATOM 304 CD PRO A 21 3.648 -6.055 12.781 1.00 0.00 C ATOM 0 HA PRO A 21 4.510 -3.084 12.850 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.721 -4.809 12.619 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.805 -4.566 14.093 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.562 -6.810 12.066 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.380 -6.887 13.807 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.180 -6.860 12.214 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.157 -6.022 13.754 1.00 0.00 H new ATOM 312 N ARG A 22 5.792 -2.301 10.909 1.00 0.00 N ATOM 313 CA ARG A 22 6.200 -1.592 9.706 1.00 0.00 C ATOM 314 C ARG A 22 7.263 -2.344 8.899 1.00 0.00 C ATOM 315 O ARG A 22 7.270 -2.247 7.675 1.00 0.00 O ATOM 316 CB ARG A 22 6.681 -0.189 10.106 1.00 0.00 C ATOM 317 CG ARG A 22 6.829 0.767 8.911 1.00 0.00 C ATOM 318 CD ARG A 22 5.799 1.902 8.944 1.00 0.00 C ATOM 319 NE ARG A 22 4.422 1.426 8.728 1.00 0.00 N ATOM 320 CZ ARG A 22 3.313 2.142 8.994 1.00 0.00 C ATOM 321 NH1 ARG A 22 3.391 3.351 9.567 1.00 0.00 N ATOM 322 NH2 ARG A 22 2.109 1.648 8.675 1.00 0.00 N ATOM 0 H ARG A 22 5.911 -1.743 11.754 1.00 0.00 H new ATOM 0 HA ARG A 22 5.339 -1.515 9.042 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.977 0.239 10.820 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.641 -0.273 10.616 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.833 1.191 8.909 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.718 0.206 7.983 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.856 2.411 9.906 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.049 2.637 8.179 1.00 0.00 H new ATOM 0 HE ARG A 22 4.300 0.487 8.350 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.301 3.743 9.809 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.540 3.879 9.761 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.035 0.732 8.232 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.267 2.188 8.875 1.00 0.00 H new ATOM 336 N TRP A 23 8.153 -3.095 9.558 1.00 0.00 N ATOM 337 CA TRP A 23 9.195 -3.847 8.864 1.00 0.00 C ATOM 338 C TRP A 23 8.614 -5.044 8.110 1.00 0.00 C ATOM 339 O TRP A 23 9.009 -5.295 6.975 1.00 0.00 O ATOM 340 CB TRP A 23 10.281 -4.273 9.865 1.00 0.00 C ATOM 341 CG TRP A 23 9.951 -5.503 10.661 1.00 0.00 C ATOM 342 CD1 TRP A 23 9.396 -5.512 11.892 1.00 0.00 C ATOM 343 CD2 TRP A 23 10.080 -6.906 10.275 1.00 0.00 C ATOM 344 NE1 TRP A 23 9.099 -6.806 12.267 1.00 0.00 N ATOM 345 CE2 TRP A 23 9.474 -7.705 11.289 1.00 0.00 C ATOM 346 CE3 TRP A 23 10.570 -7.580 9.135 1.00 0.00 C ATOM 347 CZ2 TRP A 23 9.343 -9.097 11.168 1.00 0.00 C ATOM 348 CZ3 TRP A 23 10.454 -8.977 9.008 1.00 0.00 C ATOM 349 CH2 TRP A 23 9.835 -9.735 10.018 1.00 0.00 C ATOM 0 H TRP A 23 8.169 -3.196 10.573 1.00 0.00 H new ATOM 0 HA TRP A 23 9.653 -3.202 8.114 1.00 0.00 H new ATOM 0 HB2 TRP A 23 11.210 -4.447 9.321 1.00 0.00 H new ATOM 0 HB3 TRP A 23 10.465 -3.449 10.554 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.212 -4.635 12.495 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.660 -7.064 13.151 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.042 -7.013 8.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 8.869 -9.671 11.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 10.843 -9.470 8.129 1.00 0.00 H new ATOM 0 HH2 TRP A 23 9.738 -10.805 9.909 1.00 0.00 H new ATOM 360 N LYS A 24 7.700 -5.790 8.745 1.00 0.00 N ATOM 361 CA LYS A 24 7.123 -7.002 8.184 1.00 0.00 C ATOM 362 C LYS A 24 6.279 -6.627 6.981 1.00 0.00 C ATOM 363 O LYS A 24 6.408 -7.187 5.898 1.00 0.00 O ATOM 364 CB LYS A 24 6.264 -7.695 9.247 1.00 0.00 C ATOM 365 CG LYS A 24 5.953 -9.137 8.832 1.00 0.00 C ATOM 366 CD LYS A 24 5.205 -9.894 9.934 1.00 0.00 C ATOM 367 CE LYS A 24 3.914 -9.168 10.321 1.00 0.00 C ATOM 368 NZ LYS A 24 3.058 -9.998 11.186 1.00 0.00 N ATOM 0 H LYS A 24 7.342 -5.560 9.672 1.00 0.00 H new ATOM 0 HA LYS A 24 7.910 -7.688 7.871 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.786 -7.691 10.204 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.335 -7.143 9.388 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.353 -9.133 7.922 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.882 -9.657 8.599 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.971 -10.902 9.593 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.846 -9.995 10.810 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.160 -8.239 10.836 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.365 -8.897 9.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.194 -9.472 11.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.803 -10.873 10.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.572 -10.236 12.058 1.00 0.00 H new ATOM 382 N GLN A 25 5.433 -5.631 7.219 1.00 0.00 N ATOM 383 CA GLN A 25 4.648 -4.892 6.265 1.00 0.00 C ATOM 384 C GLN A 25 5.497 -4.534 5.042 1.00 0.00 C ATOM 385 O GLN A 25 5.131 -4.888 3.925 1.00 0.00 O ATOM 386 CB GLN A 25 4.171 -3.689 7.065 1.00 0.00 C ATOM 387 CG GLN A 25 3.212 -2.739 6.374 1.00 0.00 C ATOM 388 CD GLN A 25 2.833 -1.597 7.313 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.714 -0.457 6.876 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.664 -1.885 8.608 1.00 0.00 N ATOM 0 H GLN A 25 5.273 -5.299 8.170 1.00 0.00 H new ATOM 0 HA GLN A 25 3.804 -5.441 5.847 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.691 -4.055 7.973 1.00 0.00 H new ATOM 0 HB3 GLN A 25 5.047 -3.120 7.375 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.673 -2.339 5.471 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.316 -3.277 6.064 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.771 -2.845 8.935 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.428 -1.144 9.269 1.00 0.00 H new ATOM 399 N GLN A 26 6.649 -3.879 5.234 1.00 0.00 N ATOM 400 CA GLN A 26 7.476 -3.457 4.116 1.00 0.00 C ATOM 401 C GLN A 26 8.041 -4.693 3.402 1.00 0.00 C ATOM 402 O GLN A 26 8.016 -4.755 2.177 1.00 0.00 O ATOM 403 CB GLN A 26 8.605 -2.548 4.629 1.00 0.00 C ATOM 404 CG GLN A 26 8.452 -1.119 4.095 1.00 0.00 C ATOM 405 CD GLN A 26 8.960 -0.907 2.669 1.00 0.00 C ATOM 406 OE1 GLN A 26 8.780 -1.900 1.801 1.00 0.00 O flip ATOM 407 NE2 GLN A 26 9.506 0.146 2.351 1.00 0.00 N flip ATOM 0 H GLN A 26 7.021 -3.635 6.152 1.00 0.00 H new ATOM 0 HA GLN A 26 6.878 -2.892 3.401 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.598 -2.534 5.719 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.569 -2.953 4.322 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.398 -0.843 4.135 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.985 -0.439 4.760 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.628 0.886 3.042 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.838 0.280 1.396 1.00 0.00 H new ATOM 416 N ASN A 27 8.534 -5.674 4.169 1.00 0.00 N ATOM 417 CA ASN A 27 9.007 -6.966 3.699 1.00 0.00 C ATOM 418 C ASN A 27 7.978 -7.673 2.805 1.00 0.00 C ATOM 419 O ASN A 27 8.389 -8.343 1.864 1.00 0.00 O ATOM 420 CB ASN A 27 9.451 -7.815 4.902 1.00 0.00 C ATOM 421 CG ASN A 27 9.747 -9.265 4.534 1.00 0.00 C ATOM 422 OD1 ASN A 27 8.910 -10.139 4.744 1.00 0.00 O ATOM 423 ND2 ASN A 27 10.940 -9.525 4.000 1.00 0.00 N ATOM 0 H ASN A 27 8.614 -5.575 5.181 1.00 0.00 H new ATOM 0 HA ASN A 27 9.874 -6.814 3.057 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.342 -7.370 5.344 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.671 -7.791 5.663 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.188 -10.482 3.748 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.605 -8.767 3.843 1.00 0.00 H new ATOM 430 N LEU A 28 6.664 -7.508 3.037 1.00 0.00 N ATOM 431 CA LEU A 28 5.654 -8.041 2.121 1.00 0.00 C ATOM 432 C LEU A 28 5.861 -7.448 0.725 1.00 0.00 C ATOM 433 O LEU A 28 5.977 -8.181 -0.255 1.00 0.00 O ATOM 434 CB LEU A 28 4.210 -7.751 2.574 1.00 0.00 C ATOM 435 CG LEU A 28 3.856 -8.008 4.043 1.00 0.00 C ATOM 436 CD1 LEU A 28 2.350 -7.847 4.271 1.00 0.00 C ATOM 437 CD2 LEU A 28 4.276 -9.395 4.499 1.00 0.00 C ATOM 0 H LEU A 28 6.284 -7.014 3.844 1.00 0.00 H new ATOM 0 HA LEU A 28 5.783 -9.123 2.112 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.994 -6.705 2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.539 -8.350 1.958 1.00 0.00 H new ATOM 0 HG LEU A 28 4.404 -7.271 4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.119 -8.033 5.320 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.048 -6.833 4.008 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.809 -8.560 3.648 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.005 -9.531 5.546 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.770 -10.146 3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.355 -9.504 4.386 1.00 0.00 H new ATOM 449 N LYS A 29 5.911 -6.113 0.653 1.00 0.00 N ATOM 450 CA LYS A 29 6.075 -5.343 -0.573 1.00 0.00 C ATOM 451 C LYS A 29 7.381 -5.715 -1.277 1.00 0.00 C ATOM 452 O LYS A 29 7.400 -5.901 -2.492 1.00 0.00 O ATOM 453 CB LYS A 29 5.991 -3.847 -0.217 1.00 0.00 C ATOM 454 CG LYS A 29 5.564 -2.961 -1.392 1.00 0.00 C ATOM 455 CD LYS A 29 5.330 -1.520 -0.928 1.00 0.00 C ATOM 456 CE LYS A 29 4.702 -0.649 -2.025 1.00 0.00 C ATOM 457 NZ LYS A 29 5.564 -0.507 -3.212 1.00 0.00 N ATOM 0 H LYS A 29 5.835 -5.523 1.481 1.00 0.00 H new ATOM 0 HA LYS A 29 5.280 -5.574 -1.282 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.284 -3.716 0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.963 -3.513 0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.332 -2.979 -2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.652 -3.357 -1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.680 -1.523 -0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.279 -1.082 -0.618 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.749 -1.084 -2.325 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.488 0.339 -1.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.292 0.348 -3.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.557 -0.428 -2.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.452 -1.340 -3.824 1.00 0.00 H new ATOM 471 N LYS A 30 8.463 -5.852 -0.505 1.00 0.00 N ATOM 472 CA LYS A 30 9.786 -6.178 -1.012 1.00 0.00 C ATOM 473 C LYS A 30 9.844 -7.595 -1.588 1.00 0.00 C ATOM 474 O LYS A 30 10.286 -7.769 -2.723 1.00 0.00 O ATOM 475 CB LYS A 30 10.827 -5.920 0.086 1.00 0.00 C ATOM 476 CG LYS A 30 10.976 -4.405 0.274 1.00 0.00 C ATOM 477 CD LYS A 30 12.193 -4.021 1.118 1.00 0.00 C ATOM 478 CE LYS A 30 12.193 -2.520 1.445 1.00 0.00 C ATOM 479 NZ LYS A 30 11.932 -1.670 0.264 1.00 0.00 N ATOM 0 H LYS A 30 8.436 -5.736 0.508 1.00 0.00 H new ATOM 0 HA LYS A 30 10.023 -5.526 -1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.516 -6.388 1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.784 -6.363 -0.189 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.055 -3.930 -0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.075 -4.013 0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.193 -4.597 2.043 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.106 -4.279 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.437 -2.319 2.204 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.157 -2.248 1.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.061 -0.670 0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.595 -1.921 -0.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.956 -1.820 -0.063 1.00 0.00 H new ATOM 493 N GLU A 31 9.378 -8.599 -0.838 1.00 0.00 N ATOM 494 CA GLU A 31 9.343 -9.987 -1.286 1.00 0.00 C ATOM 495 C GLU A 31 8.450 -10.152 -2.519 1.00 0.00 C ATOM 496 O GLU A 31 8.807 -10.885 -3.439 1.00 0.00 O ATOM 497 CB GLU A 31 8.874 -10.894 -0.145 1.00 0.00 C ATOM 498 CG GLU A 31 9.955 -10.988 0.942 1.00 0.00 C ATOM 499 CD GLU A 31 9.510 -11.791 2.162 1.00 0.00 C ATOM 500 OE1 GLU A 31 10.367 -12.313 2.873 1.00 0.00 O ATOM 501 OE2 GLU A 31 8.169 -11.857 2.400 1.00 0.00 O ATOM 0 H GLU A 31 9.012 -8.465 0.105 1.00 0.00 H new ATOM 0 HA GLU A 31 10.353 -10.280 -1.574 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.951 -10.503 0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.650 -11.888 -0.531 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.848 -11.447 0.519 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.232 -9.982 1.258 1.00 0.00 H new ATOM 509 N LYS A 32 7.306 -9.456 -2.551 1.00 0.00 N ATOM 510 CA LYS A 32 6.392 -9.464 -3.687 1.00 0.00 C ATOM 511 C LYS A 32 6.991 -8.769 -4.922 1.00 0.00 C ATOM 512 O LYS A 32 6.442 -8.893 -6.015 1.00 0.00 O ATOM 513 CB LYS A 32 5.063 -8.830 -3.251 1.00 0.00 C ATOM 514 CG LYS A 32 3.911 -9.106 -4.225 1.00 0.00 C ATOM 515 CD LYS A 32 2.581 -8.703 -3.579 1.00 0.00 C ATOM 516 CE LYS A 32 1.432 -8.775 -4.593 1.00 0.00 C ATOM 517 NZ LYS A 32 0.169 -8.282 -4.012 1.00 0.00 N ATOM 0 H LYS A 32 6.991 -8.868 -1.779 1.00 0.00 H new ATOM 0 HA LYS A 32 6.213 -10.494 -3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.794 -9.208 -2.265 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.197 -7.753 -3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.062 -8.548 -5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.892 -10.163 -4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.368 -9.360 -2.736 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.658 -7.691 -3.182 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.684 -8.184 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.303 -9.805 -4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.479 -9.081 -3.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.363 -7.818 -3.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.269 -7.599 -4.662 1.00 0.00 H new ATOM 531 N GLY A 33 8.109 -8.045 -4.765 1.00 0.00 N ATOM 532 CA GLY A 33 8.789 -7.356 -5.853 1.00 0.00 C ATOM 533 C GLY A 33 8.177 -5.986 -6.156 1.00 0.00 C ATOM 534 O GLY A 33 8.545 -5.361 -7.149 1.00 0.00 O ATOM 0 H GLY A 33 8.567 -7.925 -3.862 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.841 -7.231 -5.598 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.750 -7.974 -6.750 1.00 0.00 H new ATOM 538 N LEU A 34 7.266 -5.509 -5.299 1.00 0.00 N ATOM 539 CA LEU A 34 6.661 -4.189 -5.402 1.00 0.00 C ATOM 540 C LEU A 34 7.573 -3.116 -4.788 1.00 0.00 C ATOM 541 O LEU A 34 7.473 -1.950 -5.165 1.00 0.00 O ATOM 542 CB LEU A 34 5.297 -4.207 -4.705 1.00 0.00 C ATOM 543 CG LEU A 34 4.334 -5.300 -5.195 1.00 0.00 C ATOM 544 CD1 LEU A 34 3.045 -5.200 -4.378 1.00 0.00 C ATOM 545 CD2 LEU A 34 4.015 -5.197 -6.687 1.00 0.00 C ATOM 0 H LEU A 34 6.927 -6.046 -4.501 1.00 0.00 H new ATOM 0 HA LEU A 34 6.526 -3.939 -6.454 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.454 -4.335 -3.634 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.822 -3.236 -4.843 1.00 0.00 H new ATOM 0 HG LEU A 34 4.820 -6.265 -5.055 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.345 -5.967 -4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.271 -5.346 -3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.599 -4.216 -4.521 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.331 -5.997 -6.969 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.551 -4.233 -6.894 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.936 -5.288 -7.263 1.00 0.00 H new ATOM 557 N PHE A 35 8.442 -3.518 -3.847 1.00 0.00 N ATOM 558 CA PHE A 35 9.491 -2.737 -3.196 1.00 0.00 C ATOM 559 C PHE A 35 8.947 -1.794 -2.120 1.00 0.00 C ATOM 560 O PHE A 35 8.169 -0.886 -2.479 1.00 0.00 O ATOM 561 CB PHE A 35 10.360 -1.974 -4.205 1.00 0.00 C ATOM 562 CG PHE A 35 11.616 -1.414 -3.563 1.00 0.00 C ATOM 563 CD1 PHE A 35 12.754 -2.229 -3.413 1.00 0.00 C ATOM 564 CD2 PHE A 35 11.636 -0.092 -3.081 1.00 0.00 C ATOM 565 CE1 PHE A 35 13.902 -1.726 -2.778 1.00 0.00 C ATOM 566 CE2 PHE A 35 12.785 0.410 -2.444 1.00 0.00 C ATOM 567 CZ PHE A 35 13.919 -0.407 -2.294 1.00 0.00 C ATOM 568 OXT PHE A 35 9.350 -1.978 -0.950 1.00 0.00 O ATOM 0 H PHE A 35 8.422 -4.476 -3.498 1.00 0.00 H new ATOM 0 HA PHE A 35 10.129 -3.464 -2.693 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.636 -2.640 -5.022 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.781 -1.159 -4.640 1.00 0.00 H new ATOM 0 HD1 PHE A 35 12.745 -3.242 -3.787 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.767 0.538 -3.200 1.00 0.00 H new ATOM 0 HE1 PHE A 35 14.773 -2.354 -2.662 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.796 1.423 -2.070 1.00 0.00 H new ATOM 0 HZ PHE A 35 14.803 -0.021 -1.807 1.00 0.00 H new TER 578 PHE A 35