USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=7 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 28 GLN : amide:sc= 0.544 K(o=1.1,f=-0.97) USER MOD Set 1.2: A 32 THR OG1 : rot 155:sc= 0.604 USER MOD Single : A 1 HIS : no HE2:sc= -1.46 K(o=-1.5,f=-2.3!) USER MOD Single : A 1 HIS N :NH3+ 168:sc= -0.0451 (180deg=-0.309) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.261 K(o=-0.26,f=-3!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.0407 K(o=-0.041,f=-0.57) USER MOD Single : A 29 THR OG1 : rot -55:sc= 0.284 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 0.555 -13.193 -11.452 1.00 0.00 N ATOM 2 CA HIS A 1 1.495 -13.149 -10.344 1.00 0.00 C ATOM 3 C HIS A 1 0.803 -13.645 -9.094 1.00 0.00 C ATOM 4 O HIS A 1 0.362 -12.838 -8.292 1.00 0.00 O ATOM 5 CB HIS A 1 2.044 -11.703 -10.224 1.00 0.00 C ATOM 6 CG HIS A 1 0.938 -10.691 -10.056 1.00 0.00 C ATOM 7 ND1 HIS A 1 0.493 -10.273 -8.894 1.00 0.00 N ATOM 8 CD2 HIS A 1 0.266 -10.087 -11.055 1.00 0.00 C ATOM 9 CE1 HIS A 1 -0.453 -9.410 -9.076 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.638 -9.252 -10.307 1.00 0.00 N ATOM 0 H1 HIS A 1 0.948 -12.671 -12.261 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.388 -14.182 -11.726 1.00 0.00 H new ATOM 0 H3 HIS A 1 -0.344 -12.758 -11.162 1.00 0.00 H new ATOM 0 HA HIS A 1 2.351 -13.804 -10.506 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.723 -11.642 -9.374 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.625 -11.461 -11.114 1.00 0.00 H new ATOM 0 HD1 HIS A 1 0.840 -10.582 -7.986 1.00 0.00 H new ATOM 0 HD2 HIS A 1 0.375 -10.198 -12.124 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.998 -8.905 -8.292 1.00 0.00 H new ATOM 18 N ALA A 2 0.706 -14.984 -8.918 1.00 0.00 N ATOM 19 CA ALA A 2 0.113 -15.543 -7.703 1.00 0.00 C ATOM 20 C ALA A 2 -1.329 -15.111 -7.557 1.00 0.00 C ATOM 21 O ALA A 2 -1.603 -14.267 -6.719 1.00 0.00 O ATOM 22 CB ALA A 2 0.977 -15.194 -6.460 1.00 0.00 C ATOM 0 H ALA A 2 1.027 -15.677 -9.594 1.00 0.00 H new ATOM 0 HA ALA A 2 0.103 -16.630 -7.784 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.518 -15.619 -5.567 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.978 -15.607 -6.585 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.042 -14.111 -6.354 1.00 0.00 H new ATOM 28 N ASP A 3 -2.257 -15.700 -8.353 1.00 0.00 N ATOM 29 CA ASP A 3 -3.690 -15.456 -8.171 1.00 0.00 C ATOM 30 C ASP A 3 -4.335 -16.708 -7.616 1.00 0.00 C ATOM 31 O ASP A 3 -3.816 -17.787 -7.860 1.00 0.00 O ATOM 32 CB ASP A 3 -4.381 -15.069 -9.505 1.00 0.00 C ATOM 33 CG ASP A 3 -4.037 -13.650 -9.875 1.00 0.00 C ATOM 34 OD1 ASP A 3 -2.827 -13.365 -10.087 1.00 0.00 O ATOM 35 OD2 ASP A 3 -4.972 -12.805 -9.949 1.00 0.00 O ATOM 0 H ASP A 3 -2.031 -16.338 -9.116 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.810 -14.622 -7.479 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.064 -15.747 -10.298 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -5.461 -15.176 -9.408 1.00 0.00 H new ATOM 40 N GLY A 4 -5.456 -16.570 -6.865 1.00 0.00 N ATOM 41 CA GLY A 4 -6.088 -17.707 -6.195 1.00 0.00 C ATOM 42 C GLY A 4 -6.504 -17.287 -4.803 1.00 0.00 C ATOM 43 O GLY A 4 -6.347 -16.119 -4.485 1.00 0.00 O ATOM 0 H GLY A 4 -5.931 -15.680 -6.715 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.956 -18.044 -6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.395 -18.547 -6.144 1.00 0.00 H new ATOM 47 N SER A 5 -7.041 -18.197 -3.958 1.00 0.00 N ATOM 48 CA SER A 5 -7.496 -17.772 -2.633 1.00 0.00 C ATOM 49 C SER A 5 -6.323 -17.266 -1.818 1.00 0.00 C ATOM 50 O SER A 5 -6.266 -16.074 -1.557 1.00 0.00 O ATOM 51 CB SER A 5 -8.277 -18.887 -1.881 1.00 0.00 C ATOM 52 OG SER A 5 -8.576 -18.492 -0.532 1.00 0.00 O ATOM 0 H SER A 5 -7.163 -19.188 -4.166 1.00 0.00 H new ATOM 0 HA SER A 5 -8.203 -16.955 -2.774 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.203 -19.107 -2.412 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.688 -19.804 -1.872 1.00 0.00 H new ATOM 0 HG SER A 5 -9.069 -19.210 -0.082 1.00 0.00 H new ATOM 58 N PHE A 6 -5.375 -18.142 -1.407 1.00 0.00 N ATOM 59 CA PHE A 6 -4.213 -17.672 -0.649 1.00 0.00 C ATOM 60 C PHE A 6 -3.251 -17.008 -1.605 1.00 0.00 C ATOM 61 O PHE A 6 -2.746 -15.948 -1.278 1.00 0.00 O ATOM 62 CB PHE A 6 -3.483 -18.788 0.156 1.00 0.00 C ATOM 63 CG PHE A 6 -3.890 -18.735 1.636 1.00 0.00 C ATOM 64 CD1 PHE A 6 -5.218 -18.986 1.999 1.00 0.00 C ATOM 65 CD2 PHE A 6 -2.956 -18.423 2.630 1.00 0.00 C ATOM 66 CE1 PHE A 6 -5.612 -18.899 3.337 1.00 0.00 C ATOM 67 CE2 PHE A 6 -3.347 -18.340 3.968 1.00 0.00 C ATOM 68 CZ PHE A 6 -4.679 -18.573 4.322 1.00 0.00 C ATOM 0 H PHE A 6 -5.397 -19.146 -1.585 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.581 -16.968 0.097 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.728 -19.765 -0.260 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.404 -18.664 0.064 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.942 -19.248 1.242 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.925 -18.245 2.361 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.641 -19.084 3.609 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.621 -18.096 4.729 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.985 -18.501 5.355 1.00 0.00 H new ATOM 78 N SER A 7 -2.980 -17.611 -2.785 1.00 0.00 N ATOM 79 CA SER A 7 -2.049 -17.002 -3.734 1.00 0.00 C ATOM 80 C SER A 7 -2.277 -15.512 -3.883 1.00 0.00 C ATOM 81 O SER A 7 -1.311 -14.766 -3.830 1.00 0.00 O ATOM 82 CB SER A 7 -2.189 -17.687 -5.115 1.00 0.00 C ATOM 83 OG SER A 7 -1.825 -19.076 -5.053 1.00 0.00 O ATOM 0 H SER A 7 -3.386 -18.496 -3.089 1.00 0.00 H new ATOM 0 HA SER A 7 -1.042 -17.145 -3.342 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.217 -17.594 -5.466 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.557 -17.176 -5.841 1.00 0.00 H new ATOM 0 HG SER A 7 -1.926 -19.480 -5.940 1.00 0.00 H new ATOM 89 N ASP A 8 -3.535 -15.039 -4.047 1.00 0.00 N ATOM 90 CA ASP A 8 -3.761 -13.593 -4.109 1.00 0.00 C ATOM 91 C ASP A 8 -3.345 -12.968 -2.797 1.00 0.00 C ATOM 92 O ASP A 8 -2.606 -11.996 -2.809 1.00 0.00 O ATOM 93 CB ASP A 8 -5.240 -13.215 -4.390 1.00 0.00 C ATOM 94 CG ASP A 8 -5.449 -11.720 -4.423 1.00 0.00 C ATOM 95 OD1 ASP A 8 -4.521 -10.987 -4.858 1.00 0.00 O ATOM 96 OD2 ASP A 8 -6.551 -11.263 -4.013 1.00 0.00 O ATOM 0 H ASP A 8 -4.371 -15.617 -4.135 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.165 -13.217 -4.940 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.548 -13.645 -5.343 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.878 -13.653 -3.622 1.00 0.00 H new ATOM 101 N GLU A 9 -3.806 -13.522 -1.650 1.00 0.00 N ATOM 102 CA GLU A 9 -3.429 -12.954 -0.353 1.00 0.00 C ATOM 103 C GLU A 9 -1.985 -13.224 0.018 1.00 0.00 C ATOM 104 O GLU A 9 -1.582 -12.760 1.073 1.00 0.00 O ATOM 105 CB GLU A 9 -4.350 -13.453 0.797 1.00 0.00 C ATOM 106 CG GLU A 9 -5.807 -12.942 0.635 1.00 0.00 C ATOM 107 CD GLU A 9 -6.700 -13.553 1.686 1.00 0.00 C ATOM 108 OE1 GLU A 9 -6.329 -13.506 2.890 1.00 0.00 O ATOM 109 OE2 GLU A 9 -7.782 -14.087 1.318 1.00 0.00 O ATOM 0 H GLU A 9 -4.420 -14.336 -1.604 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.555 -11.878 -0.473 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.348 -14.543 0.817 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.951 -13.116 1.754 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.829 -11.855 0.717 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.179 -13.194 -0.358 1.00 0.00 H new ATOM 116 N MET A 10 -1.168 -13.935 -0.791 1.00 0.00 N ATOM 117 CA MET A 10 0.236 -14.121 -0.422 1.00 0.00 C ATOM 118 C MET A 10 0.854 -12.745 -0.290 1.00 0.00 C ATOM 119 O MET A 10 1.560 -12.495 0.673 1.00 0.00 O ATOM 120 CB MET A 10 0.991 -14.995 -1.468 1.00 0.00 C ATOM 121 CG MET A 10 2.263 -15.691 -0.909 1.00 0.00 C ATOM 122 SD MET A 10 3.484 -14.484 -0.298 1.00 0.00 S ATOM 123 CE MET A 10 3.466 -14.839 1.490 1.00 0.00 C ATOM 0 H MET A 10 -1.450 -14.371 -1.669 1.00 0.00 H new ATOM 0 HA MET A 10 0.311 -14.658 0.524 1.00 0.00 H new ATOM 0 HB2 MET A 10 0.310 -15.756 -1.849 1.00 0.00 H new ATOM 0 HB3 MET A 10 1.274 -14.368 -2.314 1.00 0.00 H new ATOM 0 HG2 MET A 10 1.982 -16.365 -0.100 1.00 0.00 H new ATOM 0 HG3 MET A 10 2.716 -16.302 -1.690 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.166 -14.177 1.999 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.462 -14.677 1.883 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.759 -15.875 1.658 1.00 0.00 H new ATOM 133 N ASN A 11 0.578 -11.825 -1.247 1.00 0.00 N ATOM 134 CA ASN A 11 1.159 -10.481 -1.181 1.00 0.00 C ATOM 135 C ASN A 11 0.501 -9.575 -0.154 1.00 0.00 C ATOM 136 O ASN A 11 0.913 -8.429 -0.071 1.00 0.00 O ATOM 137 CB ASN A 11 1.124 -9.814 -2.586 1.00 0.00 C ATOM 138 CG ASN A 11 1.788 -10.664 -3.647 1.00 0.00 C ATOM 139 OD1 ASN A 11 2.280 -11.741 -3.342 1.00 0.00 O ATOM 140 ND2 ASN A 11 1.818 -10.198 -4.915 1.00 0.00 N ATOM 0 H ASN A 11 -0.028 -11.992 -2.050 1.00 0.00 H new ATOM 0 HA ASN A 11 2.190 -10.612 -0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.088 -9.627 -2.870 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.621 -8.845 -2.537 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.260 -10.749 -5.651 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.398 -9.295 -5.137 1.00 0.00 H new ATOM 147 N THR A 12 -0.493 -10.030 0.648 1.00 0.00 N ATOM 148 CA THR A 12 -1.061 -9.173 1.692 1.00 0.00 C ATOM 149 C THR A 12 0.019 -8.641 2.609 1.00 0.00 C ATOM 150 O THR A 12 -0.163 -7.555 3.136 1.00 0.00 O ATOM 151 CB THR A 12 -2.118 -9.941 2.535 1.00 0.00 C ATOM 152 OG1 THR A 12 -3.119 -10.498 1.668 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.806 -9.053 3.607 1.00 0.00 C ATOM 0 H THR A 12 -0.902 -10.962 0.588 1.00 0.00 H new ATOM 0 HA THR A 12 -1.546 -8.336 1.190 1.00 0.00 H new ATOM 0 HB THR A 12 -1.583 -10.729 3.064 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.782 -10.982 2.203 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.532 -9.648 4.161 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.055 -8.665 4.295 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.315 -8.222 3.119 1.00 0.00 H new ATOM 161 N ILE A 13 1.144 -9.369 2.802 1.00 0.00 N ATOM 162 CA ILE A 13 2.234 -8.851 3.633 1.00 0.00 C ATOM 163 C ILE A 13 2.455 -7.385 3.317 1.00 0.00 C ATOM 164 O ILE A 13 2.541 -6.580 4.233 1.00 0.00 O ATOM 165 CB ILE A 13 3.591 -9.608 3.439 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.517 -11.154 3.667 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.700 -8.969 4.330 1.00 0.00 C ATOM 168 CD1 ILE A 13 2.816 -11.579 4.986 1.00 0.00 C ATOM 0 H ILE A 13 1.311 -10.292 2.401 1.00 0.00 H new ATOM 0 HA ILE A 13 1.925 -9.001 4.668 1.00 0.00 H new ATOM 0 HB ILE A 13 3.845 -9.489 2.386 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.989 -11.607 2.828 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.529 -11.558 3.662 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.638 -9.506 4.185 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.833 -7.924 4.051 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.405 -9.031 5.378 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.810 -12.666 5.061 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.355 -11.160 5.836 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.790 -11.210 4.988 1.00 0.00 H new ATOM 180 N LEU A 14 2.544 -7.025 2.016 1.00 0.00 N ATOM 181 CA LEU A 14 2.806 -5.633 1.651 1.00 0.00 C ATOM 182 C LEU A 14 1.583 -4.764 1.848 1.00 0.00 C ATOM 183 O LEU A 14 1.767 -3.590 2.126 1.00 0.00 O ATOM 184 CB LEU A 14 3.293 -5.521 0.178 1.00 0.00 C ATOM 185 CG LEU A 14 4.636 -6.269 -0.097 1.00 0.00 C ATOM 186 CD1 LEU A 14 4.880 -6.366 -1.630 1.00 0.00 C ATOM 187 CD2 LEU A 14 5.853 -5.576 0.582 1.00 0.00 C ATOM 0 H LEU A 14 2.440 -7.665 1.229 1.00 0.00 H new ATOM 0 HA LEU A 14 3.594 -5.276 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.523 -5.921 -0.482 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.415 -4.468 -0.076 1.00 0.00 H new ATOM 0 HG LEU A 14 4.545 -7.266 0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.818 -6.889 -1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.061 -6.914 -2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.933 -5.363 -2.054 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.761 -6.136 0.359 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.951 -4.559 0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.700 -5.547 1.661 1.00 0.00 H new ATOM 199 N ASP A 15 0.343 -5.287 1.711 1.00 0.00 N ATOM 200 CA ASP A 15 -0.842 -4.441 1.879 1.00 0.00 C ATOM 201 C ASP A 15 -0.770 -3.582 3.121 1.00 0.00 C ATOM 202 O ASP A 15 -1.089 -2.408 3.030 1.00 0.00 O ATOM 203 CB ASP A 15 -2.155 -5.265 1.960 1.00 0.00 C ATOM 204 CG ASP A 15 -3.348 -4.345 2.042 1.00 0.00 C ATOM 205 OD1 ASP A 15 -3.680 -3.894 3.172 1.00 0.00 O ATOM 206 OD2 ASP A 15 -3.962 -4.062 0.977 1.00 0.00 O ATOM 0 H ASP A 15 0.148 -6.264 1.491 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.854 -3.809 0.991 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.243 -5.908 1.084 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.130 -5.917 2.833 1.00 0.00 H new ATOM 211 N ASN A 16 -0.363 -4.138 4.285 1.00 0.00 N ATOM 212 CA ASN A 16 -0.283 -3.316 5.498 1.00 0.00 C ATOM 213 C ASN A 16 0.585 -2.106 5.227 1.00 0.00 C ATOM 214 O ASN A 16 0.244 -1.022 5.674 1.00 0.00 O ATOM 215 CB ASN A 16 0.297 -4.080 6.729 1.00 0.00 C ATOM 216 CG ASN A 16 -0.768 -4.750 7.574 1.00 0.00 C ATOM 217 OD1 ASN A 16 -0.778 -4.537 8.777 1.00 0.00 O ATOM 218 ND2 ASN A 16 -1.681 -5.562 6.999 1.00 0.00 N ATOM 0 H ASN A 16 -0.096 -5.115 4.403 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.305 -3.029 5.747 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.002 -4.834 6.380 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.858 -3.382 7.350 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.396 -6.011 7.571 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.655 -5.727 5.993 1.00 0.00 H new ATOM 225 N LEU A 17 1.714 -2.275 4.504 1.00 0.00 N ATOM 226 CA LEU A 17 2.610 -1.144 4.271 1.00 0.00 C ATOM 227 C LEU A 17 1.970 -0.217 3.260 1.00 0.00 C ATOM 228 O LEU A 17 1.867 0.974 3.513 1.00 0.00 O ATOM 229 CB LEU A 17 4.028 -1.557 3.771 1.00 0.00 C ATOM 230 CG LEU A 17 4.671 -2.775 4.508 1.00 0.00 C ATOM 231 CD1 LEU A 17 6.162 -2.916 4.088 1.00 0.00 C ATOM 232 CD2 LEU A 17 4.548 -2.680 6.055 1.00 0.00 C ATOM 0 H LEU A 17 2.012 -3.157 4.088 1.00 0.00 H new ATOM 0 HA LEU A 17 2.756 -0.650 5.232 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.966 -1.789 2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.694 -0.700 3.872 1.00 0.00 H new ATOM 0 HG LEU A 17 4.116 -3.664 4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.607 -3.767 4.604 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.223 -3.073 3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.702 -2.007 4.354 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.013 -3.554 6.511 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.050 -1.778 6.405 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.495 -2.641 6.335 1.00 0.00 H new ATOM 244 N ALA A 18 1.536 -0.765 2.098 1.00 0.00 N ATOM 245 CA ALA A 18 0.963 0.076 1.048 1.00 0.00 C ATOM 246 C ALA A 18 -0.196 0.890 1.573 1.00 0.00 C ATOM 247 O ALA A 18 -0.341 2.036 1.179 1.00 0.00 O ATOM 248 CB ALA A 18 0.451 -0.773 -0.144 1.00 0.00 C ATOM 0 H ALA A 18 1.575 -1.760 1.878 1.00 0.00 H new ATOM 0 HA ALA A 18 1.762 0.737 0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.032 -0.115 -0.906 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.279 -1.339 -0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.319 -1.462 0.204 1.00 0.00 H new ATOM 254 N ALA A 19 -1.029 0.307 2.465 1.00 0.00 N ATOM 255 CA ALA A 19 -2.173 1.043 2.999 1.00 0.00 C ATOM 256 C ALA A 19 -1.743 2.412 3.471 1.00 0.00 C ATOM 257 O ALA A 19 -2.388 3.387 3.120 1.00 0.00 O ATOM 258 CB ALA A 19 -2.830 0.284 4.182 1.00 0.00 C ATOM 0 H ALA A 19 -0.927 -0.645 2.816 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.903 1.141 2.195 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.678 0.858 4.557 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.175 -0.692 3.841 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.100 0.152 4.980 1.00 0.00 H new ATOM 264 N ARG A 20 -0.646 2.490 4.261 1.00 0.00 N ATOM 265 CA ARG A 20 -0.176 3.785 4.759 1.00 0.00 C ATOM 266 C ARG A 20 0.635 4.506 3.709 1.00 0.00 C ATOM 267 O ARG A 20 0.639 5.726 3.750 1.00 0.00 O ATOM 268 CB ARG A 20 0.607 3.676 6.105 1.00 0.00 C ATOM 269 CG ARG A 20 -0.281 4.030 7.334 1.00 0.00 C ATOM 270 CD ARG A 20 -1.549 3.139 7.485 1.00 0.00 C ATOM 271 NE ARG A 20 -1.395 2.169 8.570 1.00 0.00 N ATOM 272 CZ ARG A 20 -1.437 2.490 9.848 1.00 0.00 C ATOM 273 NH1 ARG A 20 -1.594 3.723 10.276 1.00 0.00 N ATOM 274 NH2 ARG A 20 -1.317 1.533 10.741 1.00 0.00 N ATOM 0 H ARG A 20 -0.089 1.688 4.556 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.066 4.376 4.974 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.993 2.663 6.218 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.468 4.344 6.077 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.320 3.943 8.239 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.591 5.072 7.256 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.417 3.769 7.679 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.739 2.613 6.549 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.247 1.190 8.324 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.690 4.487 9.607 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.619 3.916 11.277 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.194 0.566 10.439 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.346 1.757 11.736 1.00 0.00 H new ATOM 288 N ASP A 21 1.321 3.823 2.765 1.00 0.00 N ATOM 289 CA ASP A 21 2.064 4.564 1.745 1.00 0.00 C ATOM 290 C ASP A 21 1.164 5.602 1.112 1.00 0.00 C ATOM 291 O ASP A 21 1.558 6.755 1.030 1.00 0.00 O ATOM 292 CB ASP A 21 2.623 3.654 0.620 1.00 0.00 C ATOM 293 CG ASP A 21 3.391 4.480 -0.382 1.00 0.00 C ATOM 294 OD1 ASP A 21 4.605 4.728 -0.148 1.00 0.00 O ATOM 295 OD2 ASP A 21 2.786 4.891 -1.409 1.00 0.00 O ATOM 0 H ASP A 21 1.371 2.807 2.695 1.00 0.00 H new ATOM 0 HA ASP A 21 2.909 5.027 2.254 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.273 2.891 1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.805 3.133 0.123 1.00 0.00 H new ATOM 300 N PHE A 22 -0.051 5.209 0.659 1.00 0.00 N ATOM 301 CA PHE A 22 -0.917 6.179 -0.004 1.00 0.00 C ATOM 302 C PHE A 22 -1.500 7.128 1.018 1.00 0.00 C ATOM 303 O PHE A 22 -1.565 8.316 0.746 1.00 0.00 O ATOM 304 CB PHE A 22 -2.032 5.523 -0.866 1.00 0.00 C ATOM 305 CG PHE A 22 -3.276 5.173 -0.041 1.00 0.00 C ATOM 306 CD1 PHE A 22 -4.222 6.162 0.236 1.00 0.00 C ATOM 307 CD2 PHE A 22 -3.484 3.870 0.431 1.00 0.00 C ATOM 308 CE1 PHE A 22 -5.374 5.858 0.970 1.00 0.00 C ATOM 309 CE2 PHE A 22 -4.639 3.563 1.154 1.00 0.00 C ATOM 310 CZ PHE A 22 -5.581 4.558 1.434 1.00 0.00 C ATOM 0 H PHE A 22 -0.431 4.266 0.741 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.297 6.737 -0.705 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.312 6.202 -1.671 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.642 4.618 -1.333 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.063 7.170 -0.119 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.750 3.102 0.235 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.102 6.628 1.177 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.805 2.553 1.498 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.465 4.321 2.007 1.00 0.00 H new ATOM 320 N ILE A 23 -1.937 6.642 2.205 1.00 0.00 N ATOM 321 CA ILE A 23 -2.574 7.546 3.172 1.00 0.00 C ATOM 322 C ILE A 23 -1.618 8.674 3.515 1.00 0.00 C ATOM 323 O ILE A 23 -2.054 9.813 3.560 1.00 0.00 O ATOM 324 CB ILE A 23 -3.159 6.829 4.445 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.705 7.002 4.591 1.00 0.00 C ATOM 326 CG2 ILE A 23 -2.420 7.195 5.763 1.00 0.00 C ATOM 327 CD1 ILE A 23 -5.169 8.446 4.924 1.00 0.00 C ATOM 0 H ILE A 23 -1.862 5.669 2.501 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.458 7.965 2.691 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.971 5.770 4.270 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.181 6.687 3.662 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.059 6.332 5.374 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.878 6.663 6.597 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.371 6.910 5.683 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.492 8.269 5.934 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.256 8.469 5.006 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.727 8.761 5.869 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.851 9.122 4.131 1.00 0.00 H new ATOM 339 N ASN A 24 -0.315 8.381 3.751 1.00 0.00 N ATOM 340 CA ASN A 24 0.658 9.434 4.066 1.00 0.00 C ATOM 341 C ASN A 24 1.214 10.111 2.830 1.00 0.00 C ATOM 342 O ASN A 24 2.061 10.969 3.006 1.00 0.00 O ATOM 343 CB ASN A 24 1.804 8.902 4.982 1.00 0.00 C ATOM 344 CG ASN A 24 1.375 8.778 6.428 1.00 0.00 C ATOM 345 OD1 ASN A 24 0.810 9.727 6.949 1.00 0.00 O ATOM 346 ND2 ASN A 24 1.639 7.650 7.124 1.00 0.00 N ATOM 0 H ASN A 24 0.073 7.438 3.728 1.00 0.00 H new ATOM 0 HA ASN A 24 0.111 10.197 4.619 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.134 7.929 4.619 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.660 9.574 4.916 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.365 7.580 8.104 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.112 6.869 6.669 1.00 0.00 H new ATOM 353 N TRP A 25 0.774 9.798 1.589 1.00 0.00 N ATOM 354 CA TRP A 25 1.131 10.636 0.438 1.00 0.00 C ATOM 355 C TRP A 25 0.225 11.847 0.429 1.00 0.00 C ATOM 356 O TRP A 25 0.720 12.941 0.201 1.00 0.00 O ATOM 357 CB TRP A 25 1.069 9.890 -0.931 1.00 0.00 C ATOM 358 CG TRP A 25 0.402 10.713 -2.004 1.00 0.00 C ATOM 359 CD1 TRP A 25 0.868 11.825 -2.598 1.00 0.00 C ATOM 360 CD2 TRP A 25 -0.950 10.427 -2.610 1.00 0.00 C ATOM 361 NE1 TRP A 25 -0.003 12.248 -3.477 1.00 0.00 N ATOM 362 CE2 TRP A 25 -1.088 11.450 -3.528 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.929 9.454 -2.433 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -2.218 11.549 -4.345 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -3.069 9.536 -3.245 1.00 0.00 C ATOM 366 CH2 TRP A 25 -3.206 10.565 -4.190 1.00 0.00 C ATOM 0 H TRP A 25 0.188 8.993 1.369 1.00 0.00 H new ATOM 0 HA TRP A 25 2.174 10.930 0.555 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.080 9.634 -1.249 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.527 8.952 -0.807 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.816 12.296 -2.383 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.123 13.080 -4.053 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.815 8.668 -1.701 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.326 12.348 -5.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.851 8.799 -3.142 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -4.090 10.600 -4.810 1.00 0.00 H new ATOM 377 N LEU A 26 -1.099 11.666 0.651 1.00 0.00 N ATOM 378 CA LEU A 26 -2.019 12.801 0.600 1.00 0.00 C ATOM 379 C LEU A 26 -1.455 13.974 1.376 1.00 0.00 C ATOM 380 O LEU A 26 -1.492 15.086 0.874 1.00 0.00 O ATOM 381 CB LEU A 26 -3.439 12.477 1.152 1.00 0.00 C ATOM 382 CG LEU A 26 -4.251 11.401 0.360 1.00 0.00 C ATOM 383 CD1 LEU A 26 -5.620 11.166 1.059 1.00 0.00 C ATOM 384 CD2 LEU A 26 -4.493 11.799 -1.124 1.00 0.00 C ATOM 0 H LEU A 26 -1.534 10.767 0.861 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.124 13.047 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.338 12.141 2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.019 13.400 1.172 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.656 10.488 0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.186 10.416 0.507 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.453 10.817 2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.182 12.100 1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.061 11.014 -1.623 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.053 12.733 -1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.535 11.929 -1.627 1.00 0.00 H new ATOM 396 N ILE A 27 -0.924 13.740 2.600 1.00 0.00 N ATOM 397 CA ILE A 27 -0.403 14.854 3.395 1.00 0.00 C ATOM 398 C ILE A 27 0.805 15.485 2.737 1.00 0.00 C ATOM 399 O ILE A 27 0.910 16.698 2.821 1.00 0.00 O ATOM 400 CB ILE A 27 -0.130 14.505 4.895 1.00 0.00 C ATOM 401 CG1 ILE A 27 1.042 13.497 5.108 1.00 0.00 C ATOM 402 CG2 ILE A 27 -1.432 13.987 5.573 1.00 0.00 C ATOM 403 CD1 ILE A 27 2.428 14.177 5.282 1.00 0.00 C ATOM 0 H ILE A 27 -0.850 12.822 3.037 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.205 15.591 3.419 1.00 0.00 H new ATOM 0 HB ILE A 27 0.189 15.433 5.370 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.832 12.890 5.989 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.085 12.818 4.256 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.228 13.748 6.617 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.201 14.758 5.521 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.780 13.092 5.057 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.192 13.413 5.425 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.661 14.761 4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.404 14.834 6.151 1.00 0.00 H new ATOM 415 N GLN A 28 1.719 14.718 2.084 1.00 0.00 N ATOM 416 CA GLN A 28 2.922 15.320 1.490 1.00 0.00 C ATOM 417 C GLN A 28 2.740 15.602 0.012 1.00 0.00 C ATOM 418 O GLN A 28 3.695 15.472 -0.736 1.00 0.00 O ATOM 419 CB GLN A 28 4.225 14.491 1.731 1.00 0.00 C ATOM 420 CG GLN A 28 4.165 13.066 1.121 1.00 0.00 C ATOM 421 CD GLN A 28 5.512 12.402 0.961 1.00 0.00 C ATOM 422 OE1 GLN A 28 6.506 12.909 1.457 1.00 0.00 O ATOM 423 NE2 GLN A 28 5.569 11.244 0.264 1.00 0.00 N ATOM 0 H GLN A 28 1.641 13.708 1.962 1.00 0.00 H new ATOM 0 HA GLN A 28 3.053 16.267 2.014 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.073 15.027 1.304 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.405 14.413 2.803 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.536 12.439 1.753 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.682 13.121 0.146 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.719 10.848 -0.137 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.462 10.767 0.140 1.00 0.00 H new ATOM 432 N THR A 29 1.539 15.998 -0.463 1.00 0.00 N ATOM 433 CA THR A 29 1.386 16.221 -1.901 1.00 0.00 C ATOM 434 C THR A 29 2.138 17.471 -2.290 1.00 0.00 C ATOM 435 O THR A 29 2.940 17.419 -3.205 1.00 0.00 O ATOM 436 CB THR A 29 -0.104 16.304 -2.339 1.00 0.00 C ATOM 437 OG1 THR A 29 -0.725 15.022 -2.150 1.00 0.00 O ATOM 438 CG2 THR A 29 -0.238 16.663 -3.842 1.00 0.00 C ATOM 0 H THR A 29 0.705 16.161 0.102 1.00 0.00 H new ATOM 0 HA THR A 29 1.805 15.361 -2.424 1.00 0.00 H new ATOM 0 HB THR A 29 -0.580 17.078 -1.737 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.214 14.337 -2.630 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.293 16.712 -4.112 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.229 17.630 -4.028 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.255 15.900 -4.444 1.00 0.00 H new ATOM 446 N LYS A 30 1.888 18.618 -1.622 1.00 0.00 N ATOM 447 CA LYS A 30 2.529 19.857 -2.060 1.00 0.00 C ATOM 448 C LYS A 30 4.025 19.790 -1.836 1.00 0.00 C ATOM 449 O LYS A 30 4.767 20.107 -2.750 1.00 0.00 O ATOM 450 CB LYS A 30 1.894 21.082 -1.343 1.00 0.00 C ATOM 451 CG LYS A 30 2.447 22.462 -1.805 1.00 0.00 C ATOM 452 CD LYS A 30 2.297 22.775 -3.325 1.00 0.00 C ATOM 453 CE LYS A 30 0.843 22.624 -3.853 1.00 0.00 C ATOM 454 NZ LYS A 30 0.710 23.167 -5.229 1.00 0.00 N ATOM 0 H LYS A 30 1.273 18.704 -0.813 1.00 0.00 H new ATOM 0 HA LYS A 30 2.363 19.979 -3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.817 21.064 -1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.055 20.982 -0.270 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.940 23.244 -1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.504 22.515 -1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.639 23.793 -3.513 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.950 22.110 -3.890 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.559 21.572 -3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.156 23.145 -3.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.271 23.052 -5.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.959 24.177 -5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.349 22.653 -5.868 1.00 0.00 H new ATOM 468 N ILE A 31 4.489 19.383 -0.629 1.00 0.00 N ATOM 469 CA ILE A 31 5.932 19.384 -0.359 1.00 0.00 C ATOM 470 C ILE A 31 6.654 18.377 -1.236 1.00 0.00 C ATOM 471 O ILE A 31 7.709 18.730 -1.741 1.00 0.00 O ATOM 472 CB ILE A 31 6.275 19.192 1.156 1.00 0.00 C ATOM 473 CG1 ILE A 31 7.752 19.545 1.519 1.00 0.00 C ATOM 474 CG2 ILE A 31 5.987 17.740 1.623 1.00 0.00 C ATOM 475 CD1 ILE A 31 8.076 21.063 1.468 1.00 0.00 C ATOM 0 H ILE A 31 3.903 19.062 0.142 1.00 0.00 H new ATOM 0 HA ILE A 31 6.296 20.378 -0.620 1.00 0.00 H new ATOM 0 HB ILE A 31 5.626 19.896 1.677 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.967 19.173 2.521 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.418 19.020 0.834 1.00 0.00 H new ATOM 0 HG21 ILE A 31 6.236 17.641 2.680 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.931 17.513 1.477 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.591 17.044 1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.121 21.221 1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.896 21.440 0.461 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.438 21.595 2.174 1.00 0.00 H new ATOM 487 N THR A 32 6.129 17.138 -1.428 1.00 0.00 N ATOM 488 CA THR A 32 6.840 16.117 -2.211 1.00 0.00 C ATOM 489 C THR A 32 6.169 15.914 -3.554 1.00 0.00 C ATOM 490 O THR A 32 6.837 16.069 -4.564 1.00 0.00 O ATOM 491 CB THR A 32 6.939 14.781 -1.420 1.00 0.00 C ATOM 492 OG1 THR A 32 7.620 15.061 -0.183 1.00 0.00 O ATOM 493 CG2 THR A 32 7.711 13.696 -2.218 1.00 0.00 C ATOM 0 H THR A 32 5.230 16.834 -1.054 1.00 0.00 H new ATOM 0 HA THR A 32 7.856 16.468 -2.393 1.00 0.00 H new ATOM 0 HB THR A 32 5.938 14.390 -1.240 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.359 14.399 0.491 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.759 12.778 -1.632 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.195 13.500 -3.158 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.722 14.047 -2.425 1.00 0.00 H new ATOM 501 N ASP A 33 4.862 15.559 -3.588 1.00 0.00 N ATOM 502 CA ASP A 33 4.170 15.329 -4.858 1.00 0.00 C ATOM 503 C ASP A 33 4.683 14.053 -5.470 1.00 0.00 C ATOM 504 O ASP A 33 4.217 13.633 -6.518 1.00 0.00 O ATOM 505 CB ASP A 33 4.299 16.520 -5.850 1.00 0.00 C ATOM 506 CG ASP A 33 3.130 16.555 -6.803 1.00 0.00 C ATOM 507 OD1 ASP A 33 2.071 17.125 -6.419 1.00 0.00 O ATOM 508 OD2 ASP A 33 3.256 16.016 -7.935 1.00 0.00 O ATOM 0 H ASP A 33 4.282 15.430 -2.759 1.00 0.00 H new ATOM 0 HA ASP A 33 3.104 15.240 -4.647 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.349 17.457 -5.295 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.229 16.432 -6.412 1.00 0.00 H new TER 513 ASP A 33