USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=8 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 27 ASN : amide:sc= 0.711 K(o=2.2,f=-1.3) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -159:sc= 1.5 (180deg=0.558) USER MOD Single : A 2 SER OG : rot -73:sc= 1.26 USER MOD Single : A 7 THR OG1 : rot 19:sc= 0.787 USER MOD Single : A 8 GLN : amide:sc= -1 X(o=-1,f=-0.69) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 170:sc= 1.03 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN :FLIP amide:sc= -0.107 F(o=-0.84,f=-0.11) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -155:sc= 0.889 (180deg=0.252) USER MOD Single : A 32 LYS NZ :NH3+ 159:sc= 0.959 (180deg=0.669) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.276 6.318 -4.877 1.00 0.00 C HETATM 2 O ACE A 0 5.430 6.711 -5.678 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.668 6.939 -4.861 1.00 0.00 C HETATM 0 H1 ACE A 0 7.858 7.380 -3.883 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.412 6.169 -5.063 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.730 7.713 -5.626 1.00 0.00 H new ATOM 7 N LEU A 1 6.045 5.347 -3.986 1.00 0.00 N ATOM 8 CA LEU A 1 4.767 4.663 -3.868 1.00 0.00 C ATOM 9 C LEU A 1 3.740 5.600 -3.230 1.00 0.00 C ATOM 10 O LEU A 1 3.753 5.804 -2.016 1.00 0.00 O ATOM 11 CB LEU A 1 4.935 3.380 -3.040 1.00 0.00 C ATOM 12 CG LEU A 1 3.625 2.571 -2.995 1.00 0.00 C ATOM 13 CD1 LEU A 1 3.733 1.286 -3.819 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.216 2.253 -1.557 1.00 0.00 C ATOM 0 H LEU A 1 6.749 5.017 -3.326 1.00 0.00 H new ATOM 0 HA LEU A 1 4.408 4.383 -4.858 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.729 2.768 -3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.243 3.636 -2.026 1.00 0.00 H new ATOM 0 HG LEU A 1 2.848 3.193 -3.439 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.792 0.739 -3.766 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.949 1.537 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.536 0.665 -3.422 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.288 1.681 -1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.000 1.668 -1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.068 3.182 -1.007 1.00 0.00 H new ATOM 26 N SER A 2 2.824 6.139 -4.044 1.00 0.00 N ATOM 27 CA SER A 2 1.666 6.870 -3.550 1.00 0.00 C ATOM 28 C SER A 2 0.695 5.912 -2.853 1.00 0.00 C ATOM 29 O SER A 2 0.810 4.693 -2.981 1.00 0.00 O ATOM 30 CB SER A 2 0.973 7.580 -4.719 1.00 0.00 C ATOM 31 OG SER A 2 0.468 6.636 -5.641 1.00 0.00 O ATOM 0 H SER A 2 2.871 6.077 -5.061 1.00 0.00 H new ATOM 0 HA SER A 2 1.992 7.615 -2.825 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.160 8.202 -4.344 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.678 8.244 -5.219 1.00 0.00 H new ATOM 0 HG SER A 2 1.210 6.243 -6.146 1.00 0.00 H new ATOM 37 N ILE A 3 -0.296 6.462 -2.144 1.00 0.00 N ATOM 38 CA ILE A 3 -1.382 5.691 -1.561 1.00 0.00 C ATOM 39 C ILE A 3 -2.079 4.894 -2.676 1.00 0.00 C ATOM 40 O ILE A 3 -2.482 3.752 -2.465 1.00 0.00 O ATOM 41 CB ILE A 3 -2.327 6.660 -0.805 1.00 0.00 C ATOM 42 CG1 ILE A 3 -2.075 6.449 0.695 1.00 0.00 C ATOM 43 CG2 ILE A 3 -3.818 6.427 -1.112 1.00 0.00 C ATOM 44 CD1 ILE A 3 -2.918 7.341 1.611 1.00 0.00 C ATOM 0 H ILE A 3 -0.361 7.463 -1.961 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.022 4.964 -0.833 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.110 7.678 -1.128 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.274 5.406 0.941 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.020 6.630 0.903 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.421 7.140 -0.549 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.996 6.564 -2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.094 5.412 -0.826 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.676 7.126 2.652 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.703 8.388 1.398 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.976 7.145 1.437 1.00 0.00 H new ATOM 56 N GLU A 4 -2.195 5.494 -3.868 1.00 0.00 N ATOM 57 CA GLU A 4 -2.849 4.897 -5.017 1.00 0.00 C ATOM 58 C GLU A 4 -2.053 3.695 -5.515 1.00 0.00 C ATOM 59 O GLU A 4 -2.629 2.630 -5.743 1.00 0.00 O ATOM 60 CB GLU A 4 -3.013 5.938 -6.135 1.00 0.00 C ATOM 61 CG GLU A 4 -4.208 6.874 -5.905 1.00 0.00 C ATOM 62 CD GLU A 4 -3.997 7.860 -4.755 1.00 0.00 C ATOM 63 OE1 GLU A 4 -2.858 8.195 -4.431 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.132 8.312 -4.150 1.00 0.00 O ATOM 0 H GLU A 4 -1.826 6.427 -4.054 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.839 4.553 -4.717 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.102 6.531 -6.209 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.138 5.424 -7.088 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.404 7.432 -6.821 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.095 6.274 -5.701 1.00 0.00 H new ATOM 72 N ASP A 5 -0.734 3.861 -5.664 1.00 0.00 N ATOM 73 CA ASP A 5 0.168 2.777 -6.022 1.00 0.00 C ATOM 74 C ASP A 5 0.028 1.637 -5.005 1.00 0.00 C ATOM 75 O ASP A 5 0.006 0.471 -5.389 1.00 0.00 O ATOM 76 CB ASP A 5 1.612 3.287 -6.065 1.00 0.00 C ATOM 77 CG ASP A 5 1.952 4.017 -7.360 1.00 0.00 C ATOM 78 OD1 ASP A 5 2.291 5.197 -7.306 1.00 0.00 O ATOM 79 OD2 ASP A 5 1.866 3.286 -8.507 1.00 0.00 O ATOM 0 H ASP A 5 -0.266 4.759 -5.537 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.092 2.401 -7.012 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.779 3.958 -5.222 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.292 2.444 -5.941 1.00 0.00 H new ATOM 85 N PHE A 6 -0.097 1.976 -3.713 1.00 0.00 N ATOM 86 CA PHE A 6 -0.284 1.010 -2.635 1.00 0.00 C ATOM 87 C PHE A 6 -1.515 0.138 -2.899 1.00 0.00 C ATOM 88 O PHE A 6 -1.407 -1.086 -2.974 1.00 0.00 O ATOM 89 CB PHE A 6 -0.394 1.739 -1.281 1.00 0.00 C ATOM 90 CG PHE A 6 0.229 1.042 -0.083 1.00 0.00 C ATOM 91 CD1 PHE A 6 0.266 -0.365 -0.049 1.00 0.00 C ATOM 92 CD2 PHE A 6 0.744 1.773 1.005 1.00 0.00 C ATOM 93 CE1 PHE A 6 0.711 -1.032 1.103 1.00 0.00 C ATOM 94 CE2 PHE A 6 1.160 1.106 2.166 1.00 0.00 C ATOM 95 CZ PHE A 6 1.083 -0.294 2.236 1.00 0.00 C ATOM 0 H PHE A 6 -0.070 2.943 -3.390 1.00 0.00 H new ATOM 0 HA PHE A 6 0.585 0.353 -2.597 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.069 2.720 -1.383 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.450 1.905 -1.068 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.049 -0.933 -0.912 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.819 2.849 0.945 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.767 -2.110 1.117 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.539 1.669 3.006 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.310 -0.802 3.162 1.00 0.00 H new ATOM 105 N THR A 7 -2.684 0.771 -3.045 1.00 0.00 N ATOM 106 CA THR A 7 -3.954 0.096 -3.202 1.00 0.00 C ATOM 107 C THR A 7 -3.983 -0.779 -4.455 1.00 0.00 C ATOM 108 O THR A 7 -4.397 -1.930 -4.367 1.00 0.00 O ATOM 109 CB THR A 7 -5.074 1.142 -3.205 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.729 2.275 -3.970 1.00 0.00 O ATOM 111 CG2 THR A 7 -5.404 1.605 -1.784 1.00 0.00 C ATOM 0 H THR A 7 -2.763 1.788 -3.056 1.00 0.00 H new ATOM 0 HA THR A 7 -4.105 -0.583 -2.363 1.00 0.00 H new ATOM 0 HB THR A 7 -5.944 0.657 -3.649 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.998 2.047 -4.581 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.202 2.347 -1.819 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.728 0.751 -1.189 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.517 2.047 -1.330 1.00 0.00 H new ATOM 119 N GLN A 8 -3.550 -0.260 -5.611 1.00 0.00 N ATOM 120 CA GLN A 8 -3.585 -1.033 -6.850 1.00 0.00 C ATOM 121 C GLN A 8 -2.572 -2.185 -6.837 1.00 0.00 C ATOM 122 O GLN A 8 -2.823 -3.212 -7.464 1.00 0.00 O ATOM 123 CB GLN A 8 -3.425 -0.113 -8.073 1.00 0.00 C ATOM 124 CG GLN A 8 -2.037 0.516 -8.260 1.00 0.00 C ATOM 125 CD GLN A 8 -0.980 -0.425 -8.843 1.00 0.00 C ATOM 126 OE1 GLN A 8 0.103 -0.568 -8.281 1.00 0.00 O ATOM 127 NE2 GLN A 8 -1.278 -1.061 -9.977 1.00 0.00 N ATOM 0 H GLN A 8 -3.175 0.684 -5.710 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.566 -1.501 -6.927 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.667 -0.685 -8.968 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.159 0.689 -7.999 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.131 1.383 -8.914 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.686 0.881 -7.295 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.187 -0.919 -10.417 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.597 -1.689 -10.404 1.00 0.00 H new ATOM 136 N ALA A 9 -1.445 -2.037 -6.123 1.00 0.00 N ATOM 137 CA ALA A 9 -0.427 -3.078 -6.044 1.00 0.00 C ATOM 138 C ALA A 9 -0.927 -4.310 -5.293 1.00 0.00 C ATOM 139 O ALA A 9 -0.535 -5.425 -5.635 1.00 0.00 O ATOM 140 CB ALA A 9 0.841 -2.554 -5.355 1.00 0.00 C ATOM 0 H ALA A 9 -1.222 -1.196 -5.590 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.196 -3.365 -7.070 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.585 -3.349 -5.308 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.243 -1.714 -5.922 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.597 -2.226 -4.345 1.00 0.00 H new ATOM 146 N PHE A 10 -1.762 -4.110 -4.264 1.00 0.00 N ATOM 147 CA PHE A 10 -2.112 -5.165 -3.322 1.00 0.00 C ATOM 148 C PHE A 10 -3.561 -5.618 -3.478 1.00 0.00 C ATOM 149 O PHE A 10 -3.858 -6.796 -3.291 1.00 0.00 O ATOM 150 CB PHE A 10 -1.895 -4.614 -1.907 1.00 0.00 C ATOM 151 CG PHE A 10 -0.593 -5.117 -1.339 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.488 -6.401 -0.775 1.00 0.00 C ATOM 153 CD2 PHE A 10 0.550 -4.315 -1.492 1.00 0.00 C ATOM 154 CE1 PHE A 10 0.779 -6.916 -0.451 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.813 -4.837 -1.191 1.00 0.00 C ATOM 156 CZ PHE A 10 1.927 -6.129 -0.657 1.00 0.00 C ATOM 0 H PHE A 10 -2.208 -3.214 -4.068 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.484 -6.035 -3.514 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.891 -3.524 -1.931 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.721 -4.916 -1.262 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.376 -6.988 -0.592 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.454 -3.298 -1.841 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.871 -7.913 -0.045 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.699 -4.246 -1.370 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.900 -6.522 -0.403 1.00 0.00 H new ATOM 166 N GLY A 11 -4.464 -4.676 -3.765 1.00 0.00 N ATOM 167 CA GLY A 11 -5.898 -4.905 -3.719 1.00 0.00 C ATOM 168 C GLY A 11 -6.397 -4.822 -2.273 1.00 0.00 C ATOM 169 O GLY A 11 -7.387 -5.467 -1.931 1.00 0.00 O ATOM 0 H GLY A 11 -4.210 -3.726 -4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.412 -4.165 -4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.132 -5.884 -4.137 1.00 0.00 H new ATOM 173 N MET A 12 -5.697 -4.054 -1.423 1.00 0.00 N ATOM 174 CA MET A 12 -6.005 -3.886 -0.009 1.00 0.00 C ATOM 175 C MET A 12 -5.696 -2.455 0.413 1.00 0.00 C ATOM 176 O MET A 12 -4.985 -1.721 -0.273 1.00 0.00 O ATOM 177 CB MET A 12 -5.199 -4.893 0.823 1.00 0.00 C ATOM 178 CG MET A 12 -5.625 -5.014 2.287 1.00 0.00 C ATOM 179 SD MET A 12 -5.079 -6.532 3.126 1.00 0.00 S ATOM 180 CE MET A 12 -3.290 -6.261 3.230 1.00 0.00 C ATOM 0 H MET A 12 -4.879 -3.521 -1.717 1.00 0.00 H new ATOM 0 HA MET A 12 -7.065 -4.075 0.162 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.280 -5.874 0.355 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.147 -4.609 0.789 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.237 -4.155 2.834 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.712 -4.960 2.339 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.821 -7.113 3.723 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.880 -6.151 2.226 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.092 -5.356 3.804 1.00 0.00 H new ATOM 190 N THR A 13 -6.244 -2.081 1.566 1.00 0.00 N ATOM 191 CA THR A 13 -6.080 -0.771 2.177 1.00 0.00 C ATOM 192 C THR A 13 -4.750 -0.694 2.923 1.00 0.00 C ATOM 193 O THR A 13 -4.326 -1.684 3.521 1.00 0.00 O ATOM 194 CB THR A 13 -7.215 -0.496 3.185 1.00 0.00 C ATOM 195 OG1 THR A 13 -6.954 0.631 3.985 1.00 0.00 O ATOM 196 CG2 THR A 13 -7.531 -1.720 4.046 1.00 0.00 C ATOM 0 H THR A 13 -6.834 -2.705 2.117 1.00 0.00 H new ATOM 0 HA THR A 13 -6.105 -0.029 1.379 1.00 0.00 H new ATOM 0 HB THR A 13 -8.102 -0.276 2.591 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.759 0.865 4.493 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.336 -1.479 4.740 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.840 -2.546 3.405 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.642 -2.009 4.607 1.00 0.00 H new ATOM 204 N PRO A 14 -4.119 0.491 2.961 1.00 0.00 N ATOM 205 CA PRO A 14 -3.006 0.749 3.853 1.00 0.00 C ATOM 206 C PRO A 14 -3.402 0.529 5.323 1.00 0.00 C ATOM 207 O PRO A 14 -2.517 0.406 6.162 1.00 0.00 O ATOM 208 CB PRO A 14 -2.615 2.212 3.616 1.00 0.00 C ATOM 209 CG PRO A 14 -3.083 2.476 2.188 1.00 0.00 C ATOM 210 CD PRO A 14 -4.351 1.631 2.091 1.00 0.00 C ATOM 0 HA PRO A 14 -2.178 0.068 3.654 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.102 2.878 4.328 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.541 2.363 3.721 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.286 3.533 2.017 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.336 2.172 1.454 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.226 2.197 2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.534 1.312 1.065 1.00 0.00 H new ATOM 218 N ALA A 15 -4.708 0.492 5.652 1.00 0.00 N ATOM 219 CA ALA A 15 -5.158 0.378 7.036 1.00 0.00 C ATOM 220 C ALA A 15 -4.969 -1.055 7.533 1.00 0.00 C ATOM 221 O ALA A 15 -4.303 -1.279 8.543 1.00 0.00 O ATOM 222 CB ALA A 15 -6.616 0.829 7.163 1.00 0.00 C ATOM 0 H ALA A 15 -5.465 0.540 4.970 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.554 1.034 7.663 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.936 0.738 8.201 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.704 1.868 6.846 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.247 0.202 6.532 1.00 0.00 H new ATOM 228 N ALA A 16 -5.527 -2.023 6.796 1.00 0.00 N ATOM 229 CA ALA A 16 -5.292 -3.445 7.030 1.00 0.00 C ATOM 230 C ALA A 16 -3.794 -3.744 7.029 1.00 0.00 C ATOM 231 O ALA A 16 -3.306 -4.499 7.867 1.00 0.00 O ATOM 232 CB ALA A 16 -5.979 -4.288 5.950 1.00 0.00 C ATOM 0 H ALA A 16 -6.158 -1.836 6.016 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.710 -3.702 8.004 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.793 -5.345 6.140 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.052 -4.099 5.969 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.581 -4.020 4.971 1.00 0.00 H new ATOM 238 N PHE A 17 -3.074 -3.126 6.086 1.00 0.00 N ATOM 239 CA PHE A 17 -1.631 -3.229 5.967 1.00 0.00 C ATOM 240 C PHE A 17 -0.951 -2.803 7.272 1.00 0.00 C ATOM 241 O PHE A 17 -0.127 -3.536 7.810 1.00 0.00 O ATOM 242 CB PHE A 17 -1.169 -2.373 4.779 1.00 0.00 C ATOM 243 CG PHE A 17 -0.029 -2.970 3.995 1.00 0.00 C ATOM 244 CD1 PHE A 17 -0.299 -3.937 3.012 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.292 -2.562 4.233 1.00 0.00 C ATOM 246 CE1 PHE A 17 0.755 -4.522 2.298 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.348 -3.141 3.506 1.00 0.00 C ATOM 248 CZ PHE A 17 2.078 -4.125 2.542 1.00 0.00 C ATOM 0 H PHE A 17 -3.495 -2.530 5.374 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.346 -4.265 5.784 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.014 -2.216 4.108 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.868 -1.392 5.147 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.318 -4.229 2.807 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.498 -1.804 4.974 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.548 -5.281 1.558 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.365 -2.829 3.689 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.888 -4.576 1.989 1.00 0.00 H new ATOM 258 N SER A 18 -1.326 -1.622 7.782 1.00 0.00 N ATOM 259 CA SER A 18 -0.738 -0.982 8.952 1.00 0.00 C ATOM 260 C SER A 18 -0.899 -1.839 10.206 1.00 0.00 C ATOM 261 O SER A 18 -0.025 -1.823 11.071 1.00 0.00 O ATOM 262 CB SER A 18 -1.349 0.409 9.159 1.00 0.00 C ATOM 263 OG SER A 18 -0.700 1.079 10.220 1.00 0.00 O ATOM 0 H SER A 18 -2.078 -1.070 7.370 1.00 0.00 H new ATOM 0 HA SER A 18 0.331 -0.872 8.771 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.259 0.993 8.243 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.413 0.317 9.375 1.00 0.00 H new ATOM 0 HG SER A 18 -1.099 1.966 10.340 1.00 0.00 H new ATOM 269 N ALA A 19 -2.017 -2.572 10.308 1.00 0.00 N ATOM 270 CA ALA A 19 -2.321 -3.420 11.450 1.00 0.00 C ATOM 271 C ALA A 19 -1.264 -4.507 11.685 1.00 0.00 C ATOM 272 O ALA A 19 -1.113 -4.963 12.816 1.00 0.00 O ATOM 273 CB ALA A 19 -3.707 -4.046 11.267 1.00 0.00 C ATOM 0 H ALA A 19 -2.738 -2.587 9.587 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.313 -2.789 12.338 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.935 -4.682 12.123 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.455 -3.257 11.191 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.718 -4.645 10.357 1.00 0.00 H new ATOM 279 N LEU A 20 -0.540 -4.932 10.638 1.00 0.00 N ATOM 280 CA LEU A 20 0.458 -5.991 10.773 1.00 0.00 C ATOM 281 C LEU A 20 1.732 -5.441 11.429 1.00 0.00 C ATOM 282 O LEU A 20 1.979 -4.240 11.346 1.00 0.00 O ATOM 283 CB LEU A 20 0.836 -6.581 9.402 1.00 0.00 C ATOM 284 CG LEU A 20 -0.333 -6.823 8.435 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.243 -7.203 7.067 1.00 0.00 C ATOM 286 CD2 LEU A 20 -1.271 -7.920 8.948 1.00 0.00 C ATOM 0 H LEU A 20 -0.630 -4.557 9.694 1.00 0.00 H new ATOM 0 HA LEU A 20 0.019 -6.773 11.393 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.547 -5.909 8.922 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.351 -7.528 9.564 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.926 -5.912 8.354 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.572 -7.379 6.365 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.870 -6.391 6.698 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.841 -8.109 7.163 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.086 -8.063 8.238 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.716 -8.852 9.057 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.680 -7.626 9.915 1.00 0.00 H new ATOM 298 N PRO A 21 2.580 -6.284 12.044 1.00 0.00 N ATOM 299 CA PRO A 21 3.906 -5.873 12.475 1.00 0.00 C ATOM 300 C PRO A 21 4.723 -5.341 11.295 1.00 0.00 C ATOM 301 O PRO A 21 4.678 -5.897 10.199 1.00 0.00 O ATOM 302 CB PRO A 21 4.576 -7.106 13.088 1.00 0.00 C ATOM 303 CG PRO A 21 3.699 -8.279 12.648 1.00 0.00 C ATOM 304 CD PRO A 21 2.320 -7.651 12.454 1.00 0.00 C ATOM 0 HA PRO A 21 3.842 -5.065 13.203 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.599 -7.220 12.731 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.624 -7.032 14.174 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.067 -8.729 11.726 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.677 -9.067 13.401 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.746 -8.187 11.698 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.740 -7.682 13.376 1.00 0.00 H new ATOM 312 N ARG A 22 5.469 -4.263 11.558 1.00 0.00 N ATOM 313 CA ARG A 22 6.290 -3.516 10.615 1.00 0.00 C ATOM 314 C ARG A 22 7.123 -4.410 9.712 1.00 0.00 C ATOM 315 O ARG A 22 7.187 -4.177 8.507 1.00 0.00 O ATOM 316 CB ARG A 22 7.196 -2.583 11.432 1.00 0.00 C ATOM 317 CG ARG A 22 8.175 -1.711 10.629 1.00 0.00 C ATOM 318 CD ARG A 22 9.588 -2.277 10.415 1.00 0.00 C ATOM 319 NE ARG A 22 9.761 -2.955 9.123 1.00 0.00 N ATOM 320 CZ ARG A 22 10.953 -3.321 8.617 1.00 0.00 C ATOM 321 NH1 ARG A 22 12.092 -3.023 9.257 1.00 0.00 N ATOM 322 NH2 ARG A 22 11.009 -4.003 7.465 1.00 0.00 N ATOM 0 H ARG A 22 5.514 -3.868 12.497 1.00 0.00 H new ATOM 0 HA ARG A 22 5.636 -2.954 9.949 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.562 -1.926 12.028 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.772 -3.190 12.130 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.734 -1.517 9.651 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.267 -0.749 11.134 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.311 -1.464 10.489 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.814 -2.979 11.217 1.00 0.00 H new ATOM 0 HE ARG A 22 8.925 -3.161 8.575 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.063 -2.512 10.140 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.988 -3.307 8.862 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.149 -4.244 6.973 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.912 -4.281 7.080 1.00 0.00 H new ATOM 336 N TRP A 23 7.792 -5.410 10.291 1.00 0.00 N ATOM 337 CA TRP A 23 8.688 -6.266 9.535 1.00 0.00 C ATOM 338 C TRP A 23 7.918 -7.017 8.448 1.00 0.00 C ATOM 339 O TRP A 23 8.357 -7.071 7.300 1.00 0.00 O ATOM 340 CB TRP A 23 9.445 -7.184 10.498 1.00 0.00 C ATOM 341 CG TRP A 23 8.697 -8.414 10.924 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.001 -8.546 12.073 1.00 0.00 C ATOM 343 CD2 TRP A 23 8.505 -9.669 10.201 1.00 0.00 C ATOM 344 NE1 TRP A 23 7.353 -9.763 12.098 1.00 0.00 N ATOM 345 CE2 TRP A 23 7.611 -10.488 10.953 1.00 0.00 C ATOM 346 CE3 TRP A 23 8.938 -10.172 8.954 1.00 0.00 C ATOM 347 CZ2 TRP A 23 7.167 -11.735 10.490 1.00 0.00 C ATOM 348 CZ3 TRP A 23 8.500 -11.423 8.481 1.00 0.00 C ATOM 349 CH2 TRP A 23 7.614 -12.203 9.245 1.00 0.00 C ATOM 0 H TRP A 23 7.725 -5.641 11.282 1.00 0.00 H new ATOM 0 HA TRP A 23 9.435 -5.669 9.012 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.378 -7.490 10.026 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.710 -6.613 11.387 1.00 0.00 H new ATOM 0 HD1 TRP A 23 7.958 -7.806 12.859 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.760 -10.085 12.863 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.617 -9.586 8.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 6.489 -12.328 11.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 8.847 -11.786 7.525 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.278 -13.160 8.874 1.00 0.00 H new ATOM 360 N LYS A 24 6.756 -7.568 8.819 1.00 0.00 N ATOM 361 CA LYS A 24 5.941 -8.388 7.947 1.00 0.00 C ATOM 362 C LYS A 24 5.375 -7.535 6.832 1.00 0.00 C ATOM 363 O LYS A 24 5.561 -7.836 5.657 1.00 0.00 O ATOM 364 CB LYS A 24 4.816 -9.043 8.757 1.00 0.00 C ATOM 365 CG LYS A 24 4.241 -10.250 8.007 1.00 0.00 C ATOM 366 CD LYS A 24 3.264 -11.050 8.876 1.00 0.00 C ATOM 367 CE LYS A 24 2.113 -10.174 9.381 1.00 0.00 C ATOM 368 NZ LYS A 24 1.084 -10.974 10.068 1.00 0.00 N ATOM 0 H LYS A 24 6.359 -7.448 9.751 1.00 0.00 H new ATOM 0 HA LYS A 24 6.552 -9.176 7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.197 -9.360 9.728 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.026 -8.316 8.946 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.730 -9.908 7.107 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.055 -10.899 7.685 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.862 -11.884 8.300 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.797 -11.477 9.725 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.502 -9.418 10.063 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.663 -9.644 8.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.320 -10.349 10.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.695 -11.679 9.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.509 -11.460 10.884 1.00 0.00 H new ATOM 382 N GLN A 25 4.710 -6.461 7.252 1.00 0.00 N ATOM 383 CA GLN A 25 4.112 -5.417 6.452 1.00 0.00 C ATOM 384 C GLN A 25 5.013 -5.038 5.280 1.00 0.00 C ATOM 385 O GLN A 25 4.595 -5.088 4.126 1.00 0.00 O ATOM 386 CB GLN A 25 3.890 -4.260 7.424 1.00 0.00 C ATOM 387 CG GLN A 25 2.996 -3.155 6.888 1.00 0.00 C ATOM 388 CD GLN A 25 2.689 -2.133 7.978 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.256 -2.605 9.149 1.00 0.00 O flip ATOM 390 NE2 GLN A 25 2.847 -0.933 7.765 1.00 0.00 N flip ATOM 0 H GLN A 25 4.569 -6.293 8.248 1.00 0.00 H new ATOM 0 HA GLN A 25 3.174 -5.726 5.991 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.453 -4.652 8.342 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.857 -3.833 7.688 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.484 -2.662 6.047 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.067 -3.583 6.512 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.180 -0.616 6.854 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.645 -0.254 8.499 1.00 0.00 H new ATOM 399 N GLN A 26 6.267 -4.687 5.575 1.00 0.00 N ATOM 400 CA GLN A 26 7.208 -4.224 4.589 1.00 0.00 C ATOM 401 C GLN A 26 7.650 -5.403 3.721 1.00 0.00 C ATOM 402 O GLN A 26 7.775 -5.252 2.507 1.00 0.00 O ATOM 403 CB GLN A 26 8.397 -3.607 5.333 1.00 0.00 C ATOM 404 CG GLN A 26 8.452 -2.124 5.007 1.00 0.00 C ATOM 405 CD GLN A 26 9.738 -1.487 5.529 1.00 0.00 C ATOM 406 OE1 GLN A 26 9.715 -0.747 6.509 1.00 0.00 O ATOM 407 NE2 GLN A 26 10.868 -1.795 4.891 1.00 0.00 N ATOM 0 H GLN A 26 6.648 -4.722 6.520 1.00 0.00 H new ATOM 0 HA GLN A 26 6.762 -3.475 3.935 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.290 -3.755 6.408 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.325 -4.095 5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.387 -1.984 3.928 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.591 -1.621 5.446 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.844 -2.414 4.081 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.757 -1.412 5.214 1.00 0.00 H new ATOM 416 N ASN A 27 7.873 -6.574 4.342 1.00 0.00 N ATOM 417 CA ASN A 27 8.264 -7.783 3.636 1.00 0.00 C ATOM 418 C ASN A 27 7.262 -8.138 2.531 1.00 0.00 C ATOM 419 O ASN A 27 7.685 -8.580 1.466 1.00 0.00 O ATOM 420 CB ASN A 27 8.484 -8.951 4.605 1.00 0.00 C ATOM 421 CG ASN A 27 9.077 -10.158 3.878 1.00 0.00 C ATOM 422 OD1 ASN A 27 10.187 -10.087 3.355 1.00 0.00 O ATOM 423 ND2 ASN A 27 8.338 -11.269 3.841 1.00 0.00 N ATOM 0 H ASN A 27 7.784 -6.698 5.351 1.00 0.00 H new ATOM 0 HA ASN A 27 9.219 -7.585 3.149 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.152 -8.641 5.409 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.537 -9.229 5.067 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.690 -12.100 3.366 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.421 -11.287 4.288 1.00 0.00 H new ATOM 430 N LEU A 28 5.956 -7.915 2.751 1.00 0.00 N ATOM 431 CA LEU A 28 4.935 -8.133 1.728 1.00 0.00 C ATOM 432 C LEU A 28 5.304 -7.383 0.442 1.00 0.00 C ATOM 433 O LEU A 28 5.374 -7.969 -0.638 1.00 0.00 O ATOM 434 CB LEU A 28 3.538 -7.661 2.182 1.00 0.00 C ATOM 435 CG LEU A 28 3.067 -8.032 3.592 1.00 0.00 C ATOM 436 CD1 LEU A 28 1.614 -7.599 3.799 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.189 -9.523 3.871 1.00 0.00 C ATOM 0 H LEU A 28 5.585 -7.580 3.640 1.00 0.00 H new ATOM 0 HA LEU A 28 4.897 -9.208 1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.511 -6.575 2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.808 -8.054 1.474 1.00 0.00 H new ATOM 0 HG LEU A 28 3.718 -7.505 4.289 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.294 -7.869 4.805 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.534 -6.520 3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.978 -8.099 3.069 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.843 -9.733 4.883 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.581 -10.078 3.157 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.231 -9.827 3.774 1.00 0.00 H new ATOM 449 N LYS A 29 5.520 -6.071 0.583 1.00 0.00 N ATOM 450 CA LYS A 29 5.747 -5.137 -0.510 1.00 0.00 C ATOM 451 C LYS A 29 7.088 -5.452 -1.187 1.00 0.00 C ATOM 452 O LYS A 29 7.209 -5.339 -2.405 1.00 0.00 O ATOM 453 CB LYS A 29 5.738 -3.702 0.061 1.00 0.00 C ATOM 454 CG LYS A 29 4.823 -2.743 -0.715 1.00 0.00 C ATOM 455 CD LYS A 29 5.335 -1.301 -0.743 1.00 0.00 C ATOM 456 CE LYS A 29 5.518 -0.702 0.657 1.00 0.00 C ATOM 457 NZ LYS A 29 6.250 0.576 0.599 1.00 0.00 N ATOM 0 H LYS A 29 5.541 -5.620 1.498 1.00 0.00 H new ATOM 0 HA LYS A 29 4.961 -5.228 -1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.418 -3.735 1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.755 -3.309 0.053 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.717 -3.103 -1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.829 -2.759 -0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.287 -1.270 -1.273 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.636 -0.684 -1.307 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.543 -0.545 1.118 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.060 -1.406 1.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.723 0.746 1.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.961 0.535 -0.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.583 1.350 0.406 1.00 0.00 H new ATOM 471 N LYS A 30 8.082 -5.848 -0.383 1.00 0.00 N ATOM 472 CA LYS A 30 9.422 -6.224 -0.800 1.00 0.00 C ATOM 473 C LYS A 30 9.405 -7.468 -1.689 1.00 0.00 C ATOM 474 O LYS A 30 10.020 -7.457 -2.753 1.00 0.00 O ATOM 475 CB LYS A 30 10.280 -6.399 0.463 1.00 0.00 C ATOM 476 CG LYS A 30 11.391 -7.447 0.353 1.00 0.00 C ATOM 477 CD LYS A 30 12.266 -7.417 1.612 1.00 0.00 C ATOM 478 CE LYS A 30 13.282 -8.564 1.641 1.00 0.00 C ATOM 479 NZ LYS A 30 12.633 -9.882 1.771 1.00 0.00 N ATOM 0 H LYS A 30 7.958 -5.915 0.627 1.00 0.00 H new ATOM 0 HA LYS A 30 9.861 -5.441 -1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.731 -5.439 0.713 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.627 -6.670 1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.956 -8.438 0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.001 -7.251 -0.529 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.794 -6.465 1.662 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.630 -7.475 2.495 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.877 -8.543 0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.970 -8.416 2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.319 -10.572 2.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.830 -9.810 2.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.292 -10.194 0.840 1.00 0.00 H new ATOM 493 N GLU A 31 8.718 -8.535 -1.264 1.00 0.00 N ATOM 494 CA GLU A 31 8.629 -9.767 -2.038 1.00 0.00 C ATOM 495 C GLU A 31 7.928 -9.513 -3.374 1.00 0.00 C ATOM 496 O GLU A 31 8.342 -10.052 -4.399 1.00 0.00 O ATOM 497 CB GLU A 31 7.914 -10.861 -1.230 1.00 0.00 C ATOM 498 CG GLU A 31 8.738 -11.345 -0.027 1.00 0.00 C ATOM 499 CD GLU A 31 10.075 -11.956 -0.437 1.00 0.00 C ATOM 500 OE1 GLU A 31 11.116 -11.364 -0.154 1.00 0.00 O ATOM 501 OE2 GLU A 31 10.014 -13.144 -1.103 1.00 0.00 O ATOM 0 H GLU A 31 8.213 -8.564 -0.378 1.00 0.00 H new ATOM 0 HA GLU A 31 9.639 -10.117 -2.253 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.955 -10.479 -0.878 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.700 -11.707 -1.883 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.917 -10.507 0.646 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.161 -12.083 0.530 1.00 0.00 H new ATOM 509 N LYS A 32 6.891 -8.667 -3.368 1.00 0.00 N ATOM 510 CA LYS A 32 6.213 -8.218 -4.578 1.00 0.00 C ATOM 511 C LYS A 32 7.082 -7.290 -5.436 1.00 0.00 C ATOM 512 O LYS A 32 6.829 -7.163 -6.632 1.00 0.00 O ATOM 513 CB LYS A 32 4.870 -7.590 -4.192 1.00 0.00 C ATOM 514 CG LYS A 32 3.853 -8.721 -3.990 1.00 0.00 C ATOM 515 CD LYS A 32 2.578 -8.252 -3.289 1.00 0.00 C ATOM 516 CE LYS A 32 1.857 -7.094 -3.991 1.00 0.00 C ATOM 517 NZ LYS A 32 1.483 -7.428 -5.376 1.00 0.00 N ATOM 0 H LYS A 32 6.499 -8.274 -2.512 1.00 0.00 H new ATOM 0 HA LYS A 32 6.024 -9.081 -5.216 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.973 -7.004 -3.279 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.531 -6.908 -4.972 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.594 -9.148 -4.959 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.313 -9.517 -3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.892 -9.095 -3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.828 -7.946 -2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.961 -6.832 -3.428 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.501 -6.215 -3.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.716 -6.799 -5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.308 -7.305 -5.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.160 -8.416 -5.420 1.00 0.00 H new ATOM 531 N GLY A 33 8.116 -6.676 -4.850 1.00 0.00 N ATOM 532 CA GLY A 33 9.144 -5.942 -5.578 1.00 0.00 C ATOM 533 C GLY A 33 8.871 -4.441 -5.668 1.00 0.00 C ATOM 534 O GLY A 33 9.500 -3.761 -6.478 1.00 0.00 O ATOM 0 H GLY A 33 8.260 -6.678 -3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.106 -6.100 -5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.226 -6.350 -6.586 1.00 0.00 H new ATOM 538 N LEU A 34 7.956 -3.920 -4.842 1.00 0.00 N ATOM 539 CA LEU A 34 7.661 -2.495 -4.749 1.00 0.00 C ATOM 540 C LEU A 34 8.488 -1.880 -3.622 1.00 0.00 C ATOM 541 O LEU A 34 9.100 -0.833 -3.817 1.00 0.00 O ATOM 542 CB LEU A 34 6.169 -2.267 -4.504 1.00 0.00 C ATOM 543 CG LEU A 34 5.294 -2.663 -5.704 1.00 0.00 C ATOM 544 CD1 LEU A 34 4.892 -4.144 -5.675 1.00 0.00 C ATOM 545 CD2 LEU A 34 4.022 -1.818 -5.678 1.00 0.00 C ATOM 0 H LEU A 34 7.393 -4.491 -4.211 1.00 0.00 H new ATOM 0 HA LEU A 34 7.923 -2.014 -5.692 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.858 -2.840 -3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.002 -1.215 -4.271 1.00 0.00 H new ATOM 0 HG LEU A 34 5.877 -2.492 -6.609 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.275 -4.371 -6.545 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.788 -4.765 -5.694 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.327 -4.350 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.389 -2.087 -6.524 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.483 -2.001 -4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.285 -0.762 -5.743 1.00 0.00 H new ATOM 557 N PHE A 35 8.501 -2.560 -2.467 1.00 0.00 N ATOM 558 CA PHE A 35 9.362 -2.313 -1.304 1.00 0.00 C ATOM 559 C PHE A 35 8.818 -1.189 -0.422 1.00 0.00 C ATOM 560 O PHE A 35 8.534 -0.097 -0.961 1.00 0.00 O ATOM 561 CB PHE A 35 10.828 -2.032 -1.686 1.00 0.00 C ATOM 562 CG PHE A 35 11.543 -3.140 -2.441 1.00 0.00 C ATOM 563 CD1 PHE A 35 12.222 -4.149 -1.731 1.00 0.00 C ATOM 564 CD2 PHE A 35 11.562 -3.152 -3.850 1.00 0.00 C ATOM 565 CE1 PHE A 35 12.885 -5.177 -2.423 1.00 0.00 C ATOM 566 CE2 PHE A 35 12.210 -4.190 -4.541 1.00 0.00 C ATOM 567 CZ PHE A 35 12.862 -5.209 -3.828 1.00 0.00 C ATOM 568 OXT PHE A 35 8.679 -1.438 0.795 1.00 0.00 O ATOM 0 H PHE A 35 7.870 -3.346 -2.311 1.00 0.00 H new ATOM 0 HA PHE A 35 9.351 -3.240 -0.731 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.858 -1.128 -2.294 1.00 0.00 H new ATOM 0 HB3 PHE A 35 11.387 -1.822 -0.774 1.00 0.00 H new ATOM 0 HD1 PHE A 35 12.233 -4.133 -0.651 1.00 0.00 H new ATOM 0 HD2 PHE A 35 11.077 -2.360 -4.401 1.00 0.00 H new ATOM 0 HE1 PHE A 35 13.413 -5.943 -1.875 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.207 -4.204 -5.621 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.345 -6.016 -4.358 1.00 0.00 H new TER 578 PHE A 35