USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 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 24 ASN :FLIP amide:sc= -1.79 F(o=-3.3,f=-1.3) USER MOD Set 1.2: A 28 GLN : amide:sc= 0.466 K(o=-1.3,f=-3.4) USER MOD Set 2.1: A 7 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 11 ASN : amide:sc=-0.00433 X(o=-0.0043,f=-0.38) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 54:sc= 0.305 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -19:sc= 1.06 USER MOD Single : A 16 ASN : amide:sc= -0.296 K(o=-0.3,f=-1.1!) USER MOD Single : A 29 THR OG1 : rot -167:sc= 1.17 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 7.911 -22.980 -8.387 1.00 0.00 N ATOM 2 CA HIS A 1 7.116 -23.290 -7.209 1.00 0.00 C ATOM 3 C HIS A 1 7.739 -22.654 -5.988 1.00 0.00 C ATOM 4 O HIS A 1 8.760 -23.149 -5.536 1.00 0.00 O ATOM 5 CB HIS A 1 7.067 -24.831 -7.036 1.00 0.00 C ATOM 6 CG HIS A 1 6.086 -25.427 -8.013 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.790 -25.443 -7.803 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.375 -26.005 -9.195 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.199 -26.017 -8.802 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.057 -26.367 -9.647 1.00 0.00 N ATOM 0 H1 HIS A 1 7.478 -23.420 -9.224 1.00 0.00 H new ATOM 0 H2 HIS A 1 7.949 -21.949 -8.519 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.875 -23.349 -8.262 1.00 0.00 H new ATOM 0 HA HIS A 1 6.106 -22.899 -7.328 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.058 -25.255 -7.198 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.776 -25.082 -6.016 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.332 -26.155 -9.672 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.134 -26.170 -8.893 1.00 0.00 H new ATOM 0 HE2 HIS A 1 4.851 -26.840 -10.527 1.00 0.00 H new ATOM 18 N ALA A 2 7.146 -21.571 -5.428 1.00 0.00 N ATOM 19 CA ALA A 2 7.680 -21.011 -4.191 1.00 0.00 C ATOM 20 C ALA A 2 7.405 -21.996 -3.075 1.00 0.00 C ATOM 21 O ALA A 2 8.353 -22.465 -2.465 1.00 0.00 O ATOM 22 CB ALA A 2 7.080 -19.617 -3.862 1.00 0.00 C ATOM 0 H ALA A 2 6.329 -21.092 -5.806 1.00 0.00 H new ATOM 0 HA ALA A 2 8.752 -20.854 -4.307 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.511 -19.246 -2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.308 -18.923 -4.671 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.999 -19.703 -3.752 1.00 0.00 H new ATOM 28 N ASP A 3 6.120 -22.329 -2.804 1.00 0.00 N ATOM 29 CA ASP A 3 5.804 -23.259 -1.718 1.00 0.00 C ATOM 30 C ASP A 3 4.336 -23.643 -1.754 1.00 0.00 C ATOM 31 O ASP A 3 4.037 -24.801 -1.999 1.00 0.00 O ATOM 32 CB ASP A 3 6.171 -22.657 -0.332 1.00 0.00 C ATOM 33 CG ASP A 3 5.626 -23.523 0.775 1.00 0.00 C ATOM 34 OD1 ASP A 3 6.325 -24.492 1.175 1.00 0.00 O ATOM 35 OD2 ASP A 3 4.491 -23.243 1.250 1.00 0.00 O ATOM 0 H ASP A 3 5.311 -21.973 -3.313 1.00 0.00 H new ATOM 0 HA ASP A 3 6.405 -24.156 -1.865 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.254 -22.575 -0.239 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.766 -21.649 -0.247 1.00 0.00 H new ATOM 40 N GLY A 4 3.410 -22.686 -1.505 1.00 0.00 N ATOM 41 CA GLY A 4 1.983 -23.009 -1.520 1.00 0.00 C ATOM 42 C GLY A 4 1.204 -22.044 -0.653 1.00 0.00 C ATOM 43 O GLY A 4 0.633 -22.463 0.343 1.00 0.00 O ATOM 0 H GLY A 4 3.628 -21.711 -1.297 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.608 -22.970 -2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.832 -24.028 -1.163 1.00 0.00 H new ATOM 47 N SER A 5 1.178 -20.741 -1.021 1.00 0.00 N ATOM 48 CA SER A 5 0.471 -19.750 -0.207 1.00 0.00 C ATOM 49 C SER A 5 0.233 -18.513 -1.046 1.00 0.00 C ATOM 50 O SER A 5 0.666 -17.430 -0.683 1.00 0.00 O ATOM 51 CB SER A 5 1.290 -19.429 1.074 1.00 0.00 C ATOM 52 OG SER A 5 2.571 -18.860 0.748 1.00 0.00 O ATOM 0 H SER A 5 1.629 -20.368 -1.856 1.00 0.00 H new ATOM 0 HA SER A 5 -0.493 -20.143 0.116 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.731 -18.735 1.701 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.432 -20.340 1.655 1.00 0.00 H new ATOM 0 HG SER A 5 2.445 -18.084 0.162 1.00 0.00 H new ATOM 58 N PHE A 6 -0.458 -18.678 -2.197 1.00 0.00 N ATOM 59 CA PHE A 6 -0.655 -17.544 -3.097 1.00 0.00 C ATOM 60 C PHE A 6 -1.492 -16.529 -2.353 1.00 0.00 C ATOM 61 O PHE A 6 -1.133 -15.364 -2.327 1.00 0.00 O ATOM 62 CB PHE A 6 -1.320 -17.933 -4.454 1.00 0.00 C ATOM 63 CG PHE A 6 -0.722 -17.140 -5.627 1.00 0.00 C ATOM 64 CD1 PHE A 6 -0.866 -15.750 -5.678 1.00 0.00 C ATOM 65 CD2 PHE A 6 -0.027 -17.788 -6.653 1.00 0.00 C ATOM 66 CE1 PHE A 6 -0.301 -15.014 -6.722 1.00 0.00 C ATOM 67 CE2 PHE A 6 0.532 -17.058 -7.705 1.00 0.00 C ATOM 68 CZ PHE A 6 0.401 -15.667 -7.738 1.00 0.00 C ATOM 0 H PHE A 6 -0.871 -19.557 -2.508 1.00 0.00 H new ATOM 0 HA PHE A 6 0.318 -17.137 -3.372 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.188 -19.000 -4.631 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.393 -17.749 -4.400 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.419 -15.241 -4.903 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.079 -18.863 -6.632 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.407 -13.939 -6.744 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.066 -17.569 -8.493 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.840 -15.100 -8.545 1.00 0.00 H new ATOM 78 N SER A 7 -2.613 -16.972 -1.735 1.00 0.00 N ATOM 79 CA SER A 7 -3.490 -16.050 -1.017 1.00 0.00 C ATOM 80 C SER A 7 -2.716 -15.123 -0.109 1.00 0.00 C ATOM 81 O SER A 7 -2.971 -13.928 -0.129 1.00 0.00 O ATOM 82 CB SER A 7 -4.527 -16.809 -0.144 1.00 0.00 C ATOM 83 OG SER A 7 -5.351 -15.902 0.608 1.00 0.00 O ATOM 0 H SER A 7 -2.917 -17.946 -1.725 1.00 0.00 H new ATOM 0 HA SER A 7 -4.000 -15.470 -1.786 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.156 -17.429 -0.782 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.007 -17.480 0.539 1.00 0.00 H new ATOM 0 HG SER A 7 -5.993 -16.412 1.145 1.00 0.00 H new ATOM 89 N ASP A 8 -1.767 -15.650 0.700 1.00 0.00 N ATOM 90 CA ASP A 8 -1.036 -14.789 1.626 1.00 0.00 C ATOM 91 C ASP A 8 -0.409 -13.640 0.873 1.00 0.00 C ATOM 92 O ASP A 8 -0.595 -12.496 1.257 1.00 0.00 O ATOM 93 CB ASP A 8 0.071 -15.560 2.393 1.00 0.00 C ATOM 94 CG ASP A 8 0.794 -14.627 3.332 1.00 0.00 C ATOM 95 OD1 ASP A 8 1.739 -13.930 2.871 1.00 0.00 O ATOM 96 OD2 ASP A 8 0.424 -14.583 4.537 1.00 0.00 O ATOM 0 H ASP A 8 -1.504 -16.635 0.724 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.754 -14.417 2.356 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.370 -16.384 2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.777 -15.997 1.687 1.00 0.00 H new ATOM 101 N GLU A 9 0.341 -13.932 -0.212 1.00 0.00 N ATOM 102 CA GLU A 9 0.988 -12.860 -0.967 1.00 0.00 C ATOM 103 C GLU A 9 -0.059 -11.976 -1.611 1.00 0.00 C ATOM 104 O GLU A 9 0.115 -10.769 -1.649 1.00 0.00 O ATOM 105 CB GLU A 9 1.940 -13.457 -2.038 1.00 0.00 C ATOM 106 CG GLU A 9 2.778 -12.368 -2.758 1.00 0.00 C ATOM 107 CD GLU A 9 3.767 -13.021 -3.692 1.00 0.00 C ATOM 108 OE1 GLU A 9 3.316 -13.649 -4.689 1.00 0.00 O ATOM 109 OE2 GLU A 9 4.998 -12.918 -3.438 1.00 0.00 O ATOM 0 H GLU A 9 0.505 -14.873 -0.569 1.00 0.00 H new ATOM 0 HA GLU A 9 1.581 -12.252 -0.285 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.611 -14.174 -1.565 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.354 -14.007 -2.775 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.122 -11.701 -3.317 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.305 -11.757 -2.025 1.00 0.00 H new ATOM 116 N MET A 10 -1.167 -12.562 -2.120 1.00 0.00 N ATOM 117 CA MET A 10 -2.216 -11.758 -2.746 1.00 0.00 C ATOM 118 C MET A 10 -2.802 -10.756 -1.775 1.00 0.00 C ATOM 119 O MET A 10 -3.367 -9.773 -2.227 1.00 0.00 O ATOM 120 CB MET A 10 -3.338 -12.671 -3.313 1.00 0.00 C ATOM 121 CG MET A 10 -4.330 -11.926 -4.242 1.00 0.00 C ATOM 122 SD MET A 10 -5.452 -13.140 -5.013 1.00 0.00 S ATOM 123 CE MET A 10 -4.481 -13.681 -6.460 1.00 0.00 C ATOM 0 H MET A 10 -1.347 -13.566 -2.106 1.00 0.00 H new ATOM 0 HA MET A 10 -1.759 -11.205 -3.567 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.882 -13.493 -3.865 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.891 -13.112 -2.483 1.00 0.00 H new ATOM 0 HG2 MET A 10 -4.902 -11.194 -3.672 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.786 -11.376 -5.010 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.048 -14.424 -7.021 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.273 -12.823 -7.100 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.541 -14.119 -6.124 1.00 0.00 H new ATOM 133 N ASN A 11 -2.691 -10.964 -0.442 1.00 0.00 N ATOM 134 CA ASN A 11 -3.151 -9.946 0.501 1.00 0.00 C ATOM 135 C ASN A 11 -2.098 -8.869 0.667 1.00 0.00 C ATOM 136 O ASN A 11 -2.460 -7.704 0.728 1.00 0.00 O ATOM 137 CB ASN A 11 -3.481 -10.581 1.880 1.00 0.00 C ATOM 138 CG ASN A 11 -4.277 -11.861 1.745 1.00 0.00 C ATOM 139 OD1 ASN A 11 -3.868 -12.865 2.306 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.414 -11.875 1.014 1.00 0.00 N ATOM 0 H ASN A 11 -2.298 -11.803 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.059 -9.497 0.100 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.554 -10.787 2.414 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.044 -9.867 2.481 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.951 -12.738 0.922 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.735 -11.023 0.555 1.00 0.00 H new ATOM 147 N THR A 12 -0.794 -9.223 0.749 1.00 0.00 N ATOM 148 CA THR A 12 0.228 -8.202 0.974 1.00 0.00 C ATOM 149 C THR A 12 0.227 -7.205 -0.161 1.00 0.00 C ATOM 150 O THR A 12 0.311 -6.019 0.110 1.00 0.00 O ATOM 151 CB THR A 12 1.664 -8.784 1.095 1.00 0.00 C ATOM 152 OG1 THR A 12 1.935 -9.558 -0.085 1.00 0.00 O ATOM 153 CG2 THR A 12 1.832 -9.643 2.379 1.00 0.00 C ATOM 0 H THR A 12 -0.443 -10.177 0.665 1.00 0.00 H new ATOM 0 HA THR A 12 -0.029 -7.729 1.922 1.00 0.00 H new ATOM 0 HB THR A 12 2.380 -7.966 1.178 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.091 -9.792 -0.524 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.849 -10.031 2.426 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.638 -9.027 3.257 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.127 -10.474 2.356 1.00 0.00 H new ATOM 161 N ILE A 13 0.138 -7.644 -1.438 1.00 0.00 N ATOM 162 CA ILE A 13 0.135 -6.673 -2.534 1.00 0.00 C ATOM 163 C ILE A 13 -0.939 -5.634 -2.302 1.00 0.00 C ATOM 164 O ILE A 13 -0.723 -4.480 -2.635 1.00 0.00 O ATOM 165 CB ILE A 13 -0.051 -7.270 -3.968 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.465 -7.901 -4.148 1.00 0.00 C ATOM 167 CG2 ILE A 13 1.086 -8.275 -4.306 1.00 0.00 C ATOM 168 CD1 ILE A 13 -1.717 -8.550 -5.534 1.00 0.00 C ATOM 0 H ILE A 13 0.070 -8.622 -1.718 1.00 0.00 H new ATOM 0 HA ILE A 13 1.135 -6.240 -2.516 1.00 0.00 H new ATOM 0 HB ILE A 13 0.019 -6.450 -4.683 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.611 -8.657 -3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.216 -7.128 -3.983 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.932 -8.675 -5.308 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.048 -7.764 -4.263 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.076 -9.092 -3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.726 -8.962 -5.565 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.608 -7.796 -6.314 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.994 -9.349 -5.699 1.00 0.00 H new ATOM 180 N LEU A 14 -2.112 -6.009 -1.742 1.00 0.00 N ATOM 181 CA LEU A 14 -3.202 -5.042 -1.618 1.00 0.00 C ATOM 182 C LEU A 14 -2.904 -4.187 -0.405 1.00 0.00 C ATOM 183 O LEU A 14 -2.837 -2.976 -0.537 1.00 0.00 O ATOM 184 CB LEU A 14 -4.576 -5.785 -1.600 1.00 0.00 C ATOM 185 CG LEU A 14 -5.777 -4.967 -2.170 1.00 0.00 C ATOM 186 CD1 LEU A 14 -6.999 -5.898 -2.416 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.187 -3.799 -1.234 1.00 0.00 C ATOM 0 H LEU A 14 -2.315 -6.942 -1.383 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.276 -4.370 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.480 -6.708 -2.172 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.805 -6.069 -0.573 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.450 -4.535 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.828 -5.313 -2.813 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.727 -6.674 -3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.299 -6.360 -1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.026 -3.259 -1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.479 -4.197 -0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.344 -3.120 -1.109 1.00 0.00 H new ATOM 199 N ASP A 15 -2.697 -4.786 0.789 1.00 0.00 N ATOM 200 CA ASP A 15 -2.432 -3.976 1.978 1.00 0.00 C ATOM 201 C ASP A 15 -1.271 -3.029 1.751 1.00 0.00 C ATOM 202 O ASP A 15 -1.398 -1.844 2.015 1.00 0.00 O ATOM 203 CB ASP A 15 -2.100 -4.864 3.208 1.00 0.00 C ATOM 204 CG ASP A 15 -1.841 -4.006 4.420 1.00 0.00 C ATOM 205 OD1 ASP A 15 -2.822 -3.681 5.142 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.655 -3.648 4.659 1.00 0.00 O ATOM 0 H ASP A 15 -2.709 -5.794 0.944 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.341 -3.406 2.172 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.927 -5.545 3.407 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.225 -5.478 2.996 1.00 0.00 H new ATOM 211 N ASN A 16 -0.123 -3.558 1.277 1.00 0.00 N ATOM 212 CA ASN A 16 1.089 -2.748 1.163 1.00 0.00 C ATOM 213 C ASN A 16 1.069 -1.900 -0.088 1.00 0.00 C ATOM 214 O ASN A 16 1.466 -0.747 -0.006 1.00 0.00 O ATOM 215 CB ASN A 16 2.338 -3.675 1.171 1.00 0.00 C ATOM 216 CG ASN A 16 3.653 -2.947 1.336 1.00 0.00 C ATOM 217 OD1 ASN A 16 3.710 -1.744 1.135 1.00 0.00 O ATOM 218 ND2 ASN A 16 4.740 -3.663 1.704 1.00 0.00 N ATOM 0 H ASN A 16 -0.019 -4.526 0.974 1.00 0.00 H new ATOM 0 HA ASN A 16 1.134 -2.072 2.017 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.233 -4.399 1.979 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.363 -4.239 0.239 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.641 -3.199 1.821 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.659 -4.667 1.864 1.00 0.00 H new ATOM 225 N LEU A 17 0.629 -2.446 -1.249 1.00 0.00 N ATOM 226 CA LEU A 17 0.770 -1.737 -2.525 1.00 0.00 C ATOM 227 C LEU A 17 -0.570 -1.178 -2.966 1.00 0.00 C ATOM 228 O LEU A 17 -0.983 -1.402 -4.092 1.00 0.00 O ATOM 229 CB LEU A 17 1.462 -2.689 -3.557 1.00 0.00 C ATOM 230 CG LEU A 17 2.563 -2.020 -4.434 1.00 0.00 C ATOM 231 CD1 LEU A 17 3.256 -3.091 -5.325 1.00 0.00 C ATOM 232 CD2 LEU A 17 1.995 -0.878 -5.320 1.00 0.00 C ATOM 0 H LEU A 17 0.182 -3.360 -1.319 1.00 0.00 H new ATOM 0 HA LEU A 17 1.417 -0.865 -2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.907 -3.524 -3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.698 -3.105 -4.214 1.00 0.00 H new ATOM 0 HG LEU A 17 3.293 -1.575 -3.758 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.024 -2.615 -5.935 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.714 -3.850 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.516 -3.559 -5.974 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.800 -0.443 -5.913 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.231 -1.280 -5.985 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.555 -0.109 -4.685 1.00 0.00 H new ATOM 244 N ALA A 18 -1.260 -0.423 -2.076 1.00 0.00 N ATOM 245 CA ALA A 18 -2.522 0.225 -2.455 1.00 0.00 C ATOM 246 C ALA A 18 -2.868 1.340 -1.488 1.00 0.00 C ATOM 247 O ALA A 18 -3.082 2.456 -1.932 1.00 0.00 O ATOM 248 CB ALA A 18 -3.719 -0.756 -2.536 1.00 0.00 C ATOM 0 H ALA A 18 -0.966 -0.255 -1.114 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.355 0.626 -3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.618 -0.210 -2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.510 -1.524 -3.280 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.872 -1.225 -1.564 1.00 0.00 H new ATOM 254 N ALA A 19 -2.914 1.070 -0.159 1.00 0.00 N ATOM 255 CA ALA A 19 -3.084 2.158 0.805 1.00 0.00 C ATOM 256 C ALA A 19 -2.082 3.247 0.501 1.00 0.00 C ATOM 257 O ALA A 19 -2.421 4.414 0.637 1.00 0.00 O ATOM 258 CB ALA A 19 -2.843 1.681 2.262 1.00 0.00 C ATOM 0 H ALA A 19 -2.838 0.138 0.248 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.109 2.520 0.718 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.979 2.519 2.946 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.553 0.892 2.509 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.827 1.297 2.356 1.00 0.00 H new ATOM 264 N ARG A 20 -0.850 2.872 0.078 1.00 0.00 N ATOM 265 CA ARG A 20 0.143 3.876 -0.293 1.00 0.00 C ATOM 266 C ARG A 20 -0.504 4.937 -1.155 1.00 0.00 C ATOM 267 O ARG A 20 -0.268 6.108 -0.911 1.00 0.00 O ATOM 268 CB ARG A 20 1.357 3.264 -1.050 1.00 0.00 C ATOM 269 CG ARG A 20 2.477 4.320 -1.281 1.00 0.00 C ATOM 270 CD ARG A 20 3.641 3.780 -2.154 1.00 0.00 C ATOM 271 NE ARG A 20 4.606 4.835 -2.476 1.00 0.00 N ATOM 272 CZ ARG A 20 5.662 4.651 -3.240 1.00 0.00 C ATOM 273 NH1 ARG A 20 5.963 3.486 -3.764 1.00 0.00 N ATOM 274 NH2 ARG A 20 6.450 5.672 -3.491 1.00 0.00 N ATOM 0 H ARG A 20 -0.538 1.905 -0.009 1.00 0.00 H new ATOM 0 HA ARG A 20 0.521 4.313 0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.758 2.426 -0.480 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.026 2.867 -2.010 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.047 5.200 -1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.871 4.642 -0.317 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.147 2.971 -1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.240 3.358 -3.076 1.00 0.00 H new ATOM 0 HE ARG A 20 4.451 5.765 -2.086 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.368 2.677 -3.585 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.792 3.389 -4.351 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.239 6.588 -3.096 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.273 5.548 -4.081 1.00 0.00 H new ATOM 288 N ASP A 21 -1.340 4.579 -2.157 1.00 0.00 N ATOM 289 CA ASP A 21 -2.000 5.596 -2.981 1.00 0.00 C ATOM 290 C ASP A 21 -3.122 6.294 -2.238 1.00 0.00 C ATOM 291 O ASP A 21 -4.256 6.242 -2.681 1.00 0.00 O ATOM 292 CB ASP A 21 -2.478 4.984 -4.327 1.00 0.00 C ATOM 293 CG ASP A 21 -1.327 4.338 -5.059 1.00 0.00 C ATOM 294 OD1 ASP A 21 -0.272 5.011 -5.227 1.00 0.00 O ATOM 295 OD2 ASP A 21 -1.462 3.155 -5.475 1.00 0.00 O ATOM 0 H ASP A 21 -1.565 3.615 -2.404 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.265 6.368 -3.210 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -3.257 4.245 -4.140 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.920 5.762 -4.949 1.00 0.00 H new ATOM 300 N PHE A 22 -2.809 6.975 -1.111 1.00 0.00 N ATOM 301 CA PHE A 22 -3.795 7.764 -0.372 1.00 0.00 C ATOM 302 C PHE A 22 -3.103 8.267 0.881 1.00 0.00 C ATOM 303 O PHE A 22 -2.918 7.469 1.786 1.00 0.00 O ATOM 304 CB PHE A 22 -5.106 7.006 -0.010 1.00 0.00 C ATOM 305 CG PHE A 22 -6.278 7.439 -0.909 1.00 0.00 C ATOM 306 CD1 PHE A 22 -6.714 8.767 -0.867 1.00 0.00 C ATOM 307 CD2 PHE A 22 -6.917 6.538 -1.771 1.00 0.00 C ATOM 308 CE1 PHE A 22 -7.730 9.211 -1.718 1.00 0.00 C ATOM 309 CE2 PHE A 22 -7.934 6.978 -2.622 1.00 0.00 C ATOM 310 CZ PHE A 22 -8.336 8.316 -2.603 1.00 0.00 C ATOM 0 H PHE A 22 -1.875 6.987 -0.701 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.131 8.575 -1.018 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.946 5.933 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.359 7.193 1.034 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.261 9.457 -0.170 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.622 5.499 -1.778 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.046 10.243 -1.691 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.411 6.282 -3.296 1.00 0.00 H new ATOM 0 HZ PHE A 22 -9.113 8.657 -3.271 1.00 0.00 H new ATOM 320 N ILE A 23 -2.699 9.558 0.948 1.00 0.00 N ATOM 321 CA ILE A 23 -1.972 10.060 2.118 1.00 0.00 C ATOM 322 C ILE A 23 -0.618 9.380 2.220 1.00 0.00 C ATOM 323 O ILE A 23 -0.138 9.169 3.322 1.00 0.00 O ATOM 324 CB ILE A 23 -2.854 10.017 3.410 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.339 10.411 3.120 1.00 0.00 C ATOM 326 CG2 ILE A 23 -2.277 10.887 4.568 1.00 0.00 C ATOM 327 CD1 ILE A 23 -4.539 11.863 2.604 1.00 0.00 C ATOM 0 H ILE A 23 -2.864 10.251 0.218 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.754 11.121 1.995 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.834 8.979 3.743 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.746 9.719 2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.919 10.282 4.033 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.932 10.817 5.437 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.283 10.527 4.833 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.212 11.926 4.245 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.600 12.045 2.431 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.167 12.568 3.347 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.991 11.996 1.671 1.00 0.00 H new ATOM 339 N ASN A 24 0.038 9.052 1.077 1.00 0.00 N ATOM 340 CA ASN A 24 1.427 8.585 1.111 1.00 0.00 C ATOM 341 C ASN A 24 2.088 8.780 -0.245 1.00 0.00 C ATOM 342 O ASN A 24 3.083 9.483 -0.320 1.00 0.00 O ATOM 343 CB ASN A 24 1.660 7.119 1.569 1.00 0.00 C ATOM 344 CG ASN A 24 0.747 6.687 2.689 1.00 0.00 C ATOM 345 OD1 ASN A 24 -0.536 6.383 2.397 1.00 0.00 O flip ATOM 346 ND2 ASN A 24 1.187 6.627 3.827 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.372 9.104 0.144 1.00 0.00 H new ATOM 0 HA ASN A 24 1.880 9.205 1.885 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.518 6.454 0.717 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.695 7.007 1.891 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.162 6.864 4.010 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.579 6.340 4.594 1.00 0.00 H new ATOM 353 N TRP A 25 1.558 8.183 -1.342 1.00 0.00 N ATOM 354 CA TRP A 25 2.159 8.407 -2.659 1.00 0.00 C ATOM 355 C TRP A 25 2.103 9.865 -3.057 1.00 0.00 C ATOM 356 O TRP A 25 2.847 10.245 -3.947 1.00 0.00 O ATOM 357 CB TRP A 25 1.561 7.527 -3.802 1.00 0.00 C ATOM 358 CG TRP A 25 0.588 8.219 -4.731 1.00 0.00 C ATOM 359 CD1 TRP A 25 0.724 8.310 -6.065 1.00 0.00 C ATOM 360 CD2 TRP A 25 -0.704 8.925 -4.388 1.00 0.00 C ATOM 361 NE1 TRP A 25 -0.283 8.965 -6.576 1.00 0.00 N ATOM 362 CE2 TRP A 25 -1.151 9.354 -5.624 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.431 9.191 -3.228 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -2.333 10.080 -5.779 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.590 9.969 -3.359 1.00 0.00 C ATOM 366 CH2 TRP A 25 -3.047 10.387 -4.617 1.00 0.00 C ATOM 0 H TRP A 25 0.745 7.567 -1.334 1.00 0.00 H new ATOM 0 HA TRP A 25 3.197 8.097 -2.539 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.384 7.132 -4.398 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.056 6.673 -3.350 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.547 7.901 -6.632 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -0.397 9.158 -7.571 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.114 8.813 -2.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.680 10.391 -6.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.141 10.252 -2.474 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -3.963 10.954 -4.689 1.00 0.00 H new ATOM 377 N LEU A 26 1.230 10.684 -2.423 1.00 0.00 N ATOM 378 CA LEU A 26 1.140 12.109 -2.729 1.00 0.00 C ATOM 379 C LEU A 26 1.791 12.915 -1.626 1.00 0.00 C ATOM 380 O LEU A 26 2.567 13.789 -1.977 1.00 0.00 O ATOM 381 CB LEU A 26 -0.361 12.474 -2.910 1.00 0.00 C ATOM 382 CG LEU A 26 -0.668 13.980 -3.160 1.00 0.00 C ATOM 383 CD1 LEU A 26 0.060 14.535 -4.416 1.00 0.00 C ATOM 384 CD2 LEU A 26 -2.206 14.162 -3.326 1.00 0.00 C ATOM 0 H LEU A 26 0.584 10.371 -1.699 1.00 0.00 H new ATOM 0 HA LEU A 26 1.671 12.343 -3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.757 11.898 -3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.903 12.155 -2.019 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.301 14.542 -2.301 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.188 15.589 -4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.137 14.429 -4.289 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.258 13.977 -5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.431 15.214 -3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.553 13.570 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.712 13.829 -2.420 1.00 0.00 H new ATOM 396 N ILE A 27 1.509 12.674 -0.320 1.00 0.00 N ATOM 397 CA ILE A 27 2.070 13.513 0.749 1.00 0.00 C ATOM 398 C ILE A 27 3.434 13.034 1.229 1.00 0.00 C ATOM 399 O ILE A 27 4.179 13.859 1.733 1.00 0.00 O ATOM 400 CB ILE A 27 1.021 13.662 1.902 1.00 0.00 C ATOM 401 CG1 ILE A 27 1.134 15.010 2.682 1.00 0.00 C ATOM 402 CG2 ILE A 27 1.106 12.482 2.909 1.00 0.00 C ATOM 403 CD1 ILE A 27 0.537 16.225 1.919 1.00 0.00 C ATOM 0 H ILE A 27 0.907 11.918 0.006 1.00 0.00 H new ATOM 0 HA ILE A 27 2.266 14.505 0.342 1.00 0.00 H new ATOM 0 HB ILE A 27 0.052 13.652 1.402 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.625 14.909 3.641 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.184 15.208 2.898 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.363 12.620 3.695 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.913 11.544 2.388 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.102 12.453 3.352 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.652 17.126 2.522 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.061 16.353 0.972 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.521 16.049 1.727 1.00 0.00 H new ATOM 415 N GLN A 28 3.789 11.732 1.088 1.00 0.00 N ATOM 416 CA GLN A 28 5.108 11.221 1.490 1.00 0.00 C ATOM 417 C GLN A 28 5.847 10.816 0.232 1.00 0.00 C ATOM 418 O GLN A 28 5.987 9.629 -0.017 1.00 0.00 O ATOM 419 CB GLN A 28 4.974 9.994 2.442 1.00 0.00 C ATOM 420 CG GLN A 28 4.364 10.369 3.822 1.00 0.00 C ATOM 421 CD GLN A 28 3.476 9.290 4.401 1.00 0.00 C ATOM 422 OE1 GLN A 28 3.717 8.121 4.145 1.00 0.00 O ATOM 423 NE2 GLN A 28 2.441 9.648 5.195 1.00 0.00 N ATOM 0 H GLN A 28 3.172 11.021 0.696 1.00 0.00 H new ATOM 0 HA GLN A 28 5.651 11.996 2.031 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.350 9.237 1.967 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.957 9.547 2.593 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.172 10.579 4.523 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.786 11.287 3.718 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.265 10.634 5.390 1.00 0.00 H new ATOM 0 HE22 GLN A 28 1.836 8.932 5.598 1.00 0.00 H new ATOM 432 N THR A 29 6.335 11.789 -0.573 1.00 0.00 N ATOM 433 CA THR A 29 7.057 11.443 -1.800 1.00 0.00 C ATOM 434 C THR A 29 8.106 12.496 -2.107 1.00 0.00 C ATOM 435 O THR A 29 9.284 12.191 -2.006 1.00 0.00 O ATOM 436 CB THR A 29 6.065 11.206 -2.981 1.00 0.00 C ATOM 437 OG1 THR A 29 4.735 11.653 -2.648 1.00 0.00 O ATOM 438 CG2 THR A 29 5.961 9.703 -3.359 1.00 0.00 C ATOM 0 H THR A 29 6.242 12.789 -0.395 1.00 0.00 H new ATOM 0 HA THR A 29 7.586 10.502 -1.653 1.00 0.00 H new ATOM 0 HB THR A 29 6.464 11.776 -3.820 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.099 11.310 -3.310 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.260 9.583 -4.185 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.942 9.335 -3.659 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.608 9.135 -2.498 1.00 0.00 H new ATOM 446 N LYS A 30 7.706 13.735 -2.476 1.00 0.00 N ATOM 447 CA LYS A 30 8.673 14.808 -2.724 1.00 0.00 C ATOM 448 C LYS A 30 8.368 15.972 -1.805 1.00 0.00 C ATOM 449 O LYS A 30 8.533 17.112 -2.211 1.00 0.00 O ATOM 450 CB LYS A 30 8.596 15.214 -4.222 1.00 0.00 C ATOM 451 CG LYS A 30 9.198 14.130 -5.159 1.00 0.00 C ATOM 452 CD LYS A 30 9.009 14.518 -6.655 1.00 0.00 C ATOM 453 CE LYS A 30 10.027 13.820 -7.600 1.00 0.00 C ATOM 454 NZ LYS A 30 9.963 12.342 -7.554 1.00 0.00 N ATOM 0 H LYS A 30 6.731 14.006 -2.605 1.00 0.00 H new ATOM 0 HA LYS A 30 9.690 14.475 -2.514 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.556 15.390 -4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.128 16.154 -4.369 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.259 14.006 -4.943 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.719 13.170 -4.965 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.997 14.259 -6.966 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.108 15.599 -6.759 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.847 14.151 -8.623 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.035 14.140 -7.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.667 11.944 -8.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.164 12.016 -6.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.013 12.027 -7.835 1.00 0.00 H new ATOM 468 N ILE A 31 7.909 15.697 -0.560 1.00 0.00 N ATOM 469 CA ILE A 31 7.453 16.756 0.346 1.00 0.00 C ATOM 470 C ILE A 31 8.012 16.463 1.723 1.00 0.00 C ATOM 471 O ILE A 31 8.802 17.254 2.217 1.00 0.00 O ATOM 472 CB ILE A 31 5.895 16.821 0.333 1.00 0.00 C ATOM 473 CG1 ILE A 31 5.337 17.244 -1.062 1.00 0.00 C ATOM 474 CG2 ILE A 31 5.359 17.765 1.447 1.00 0.00 C ATOM 475 CD1 ILE A 31 3.989 16.547 -1.374 1.00 0.00 C ATOM 0 H ILE A 31 7.849 14.756 -0.171 1.00 0.00 H new ATOM 0 HA ILE A 31 7.811 17.736 0.029 1.00 0.00 H new ATOM 0 HB ILE A 31 5.537 15.812 0.537 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.202 18.325 -1.088 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.063 16.995 -1.836 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.270 17.788 1.411 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.682 17.398 2.421 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.749 18.771 1.290 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.632 16.867 -2.353 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.130 15.466 -1.374 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.255 16.817 -0.615 1.00 0.00 H new ATOM 487 N THR A 32 7.631 15.331 2.365 1.00 0.00 N ATOM 488 CA THR A 32 8.211 14.993 3.661 1.00 0.00 C ATOM 489 C THR A 32 9.716 14.938 3.531 1.00 0.00 C ATOM 490 O THR A 32 10.392 15.466 4.400 1.00 0.00 O ATOM 491 CB THR A 32 7.642 13.636 4.163 1.00 0.00 C ATOM 492 OG1 THR A 32 6.212 13.790 4.217 1.00 0.00 O ATOM 493 CG2 THR A 32 8.208 13.250 5.554 1.00 0.00 C ATOM 0 H THR A 32 6.946 14.664 2.010 1.00 0.00 H new ATOM 0 HA THR A 32 7.949 15.756 4.394 1.00 0.00 H new ATOM 0 HB THR A 32 7.931 12.830 3.489 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.805 12.955 4.528 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.785 12.296 5.867 1.00 0.00 H new ATOM 0 HG22 THR A 32 9.293 13.163 5.494 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.945 14.019 6.280 1.00 0.00 H new ATOM 501 N ASP A 33 10.242 14.314 2.448 1.00 0.00 N ATOM 502 CA ASP A 33 11.687 14.263 2.230 1.00 0.00 C ATOM 503 C ASP A 33 12.012 15.124 1.037 1.00 0.00 C ATOM 504 O ASP A 33 12.820 16.035 1.113 1.00 0.00 O ATOM 505 CB ASP A 33 12.120 12.802 1.955 1.00 0.00 C ATOM 506 CG ASP A 33 13.620 12.721 1.825 1.00 0.00 C ATOM 507 OD1 ASP A 33 14.302 12.574 2.875 1.00 0.00 O ATOM 508 OD2 ASP A 33 14.129 12.807 0.675 1.00 0.00 O ATOM 0 H ASP A 33 9.687 13.849 1.729 1.00 0.00 H new ATOM 0 HA ASP A 33 12.216 14.625 3.111 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.782 12.156 2.765 1.00 0.00 H new ATOM 0 HB3 ASP A 33 11.648 12.441 1.041 1.00 0.00 H new TER 513 ASP A 33