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 7 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 11 ASN : amide:sc= -0.0923 X(o=-0.092,f=-0.36) USER MOD Single : A 1 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.58) USER MOD Single : A 1 HIS N :NH3+ 148:sc= 0.111 (180deg=-0.245) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -20:sc= 0.438 USER MOD Single : A 16 ASN : amide:sc= -0.243 K(o=-0.24,f=-0.86!) USER MOD Single : A 24 ASN :FLIP amide:sc= -3.98! C(o=-6.2!,f=-4!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -91:sc= 0.76 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.682 -25.574 -1.942 1.00 0.00 N ATOM 2 CA HIS A 1 -6.948 -24.938 -0.860 1.00 0.00 C ATOM 3 C HIS A 1 -5.473 -25.244 -0.975 1.00 0.00 C ATOM 4 O HIS A 1 -5.116 -26.153 -1.707 1.00 0.00 O ATOM 5 CB HIS A 1 -7.532 -25.431 0.488 1.00 0.00 C ATOM 6 CG HIS A 1 -7.522 -26.937 0.543 1.00 0.00 C ATOM 7 ND1 HIS A 1 -6.459 -27.653 0.830 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.574 -27.747 0.310 1.00 0.00 C ATOM 9 CE1 HIS A 1 -6.761 -28.913 0.798 1.00 0.00 C ATOM 10 NE2 HIS A 1 -7.974 -29.039 0.501 1.00 0.00 N ATOM 0 H1 HIS A 1 -8.632 -25.835 -1.610 1.00 0.00 H new ATOM 0 H2 HIS A 1 -7.764 -24.914 -2.741 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.176 -26.429 -2.250 1.00 0.00 H new ATOM 0 HA HIS A 1 -7.055 -23.855 -0.916 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -6.948 -25.026 1.315 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.551 -25.063 0.607 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -9.591 -27.494 0.050 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -6.077 -29.726 0.996 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -8.463 -29.929 0.409 1.00 0.00 H new ATOM 18 N ALA A 2 -4.608 -24.487 -0.259 1.00 0.00 N ATOM 19 CA ALA A 2 -3.167 -24.720 -0.334 1.00 0.00 C ATOM 20 C ALA A 2 -2.688 -24.752 -1.768 1.00 0.00 C ATOM 21 O ALA A 2 -2.002 -25.687 -2.151 1.00 0.00 O ATOM 22 CB ALA A 2 -2.791 -26.004 0.449 1.00 0.00 C ATOM 0 H ALA A 2 -4.886 -23.727 0.362 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.651 -23.885 0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.715 -26.167 0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.080 -25.891 1.494 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.313 -26.859 0.019 1.00 0.00 H new ATOM 28 N ASP A 3 -3.028 -23.724 -2.580 1.00 0.00 N ATOM 29 CA ASP A 3 -2.490 -23.670 -3.938 1.00 0.00 C ATOM 30 C ASP A 3 -0.986 -23.547 -3.829 1.00 0.00 C ATOM 31 O ASP A 3 -0.282 -24.370 -4.394 1.00 0.00 O ATOM 32 CB ASP A 3 -3.060 -22.494 -4.778 1.00 0.00 C ATOM 33 CG ASP A 3 -4.509 -22.737 -5.121 1.00 0.00 C ATOM 34 OD1 ASP A 3 -5.305 -23.007 -4.180 1.00 0.00 O ATOM 35 OD2 ASP A 3 -4.864 -22.666 -6.329 1.00 0.00 O ATOM 0 H ASP A 3 -3.647 -22.955 -2.324 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.784 -24.580 -4.461 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.964 -21.562 -4.220 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.479 -22.379 -5.693 1.00 0.00 H new ATOM 40 N GLY A 4 -0.475 -22.529 -3.099 1.00 0.00 N ATOM 41 CA GLY A 4 0.973 -22.404 -2.938 1.00 0.00 C ATOM 42 C GLY A 4 1.342 -21.100 -2.275 1.00 0.00 C ATOM 43 O GLY A 4 1.963 -20.265 -2.916 1.00 0.00 O ATOM 0 H GLY A 4 -1.029 -21.811 -2.631 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.348 -23.236 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.456 -22.468 -3.913 1.00 0.00 H new ATOM 47 N SER A 5 0.951 -20.914 -0.992 1.00 0.00 N ATOM 48 CA SER A 5 1.245 -19.663 -0.292 1.00 0.00 C ATOM 49 C SER A 5 0.870 -18.480 -1.153 1.00 0.00 C ATOM 50 O SER A 5 1.592 -17.496 -1.171 1.00 0.00 O ATOM 51 CB SER A 5 2.739 -19.633 0.129 1.00 0.00 C ATOM 52 OG SER A 5 3.062 -20.745 0.981 1.00 0.00 O ATOM 0 H SER A 5 0.443 -21.604 -0.439 1.00 0.00 H new ATOM 0 HA SER A 5 0.645 -19.602 0.616 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.370 -19.657 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.954 -18.699 0.648 1.00 0.00 H new ATOM 0 HG SER A 5 4.009 -20.702 1.230 1.00 0.00 H new ATOM 58 N PHE A 6 -0.259 -18.573 -1.892 1.00 0.00 N ATOM 59 CA PHE A 6 -0.619 -17.509 -2.828 1.00 0.00 C ATOM 60 C PHE A 6 -1.377 -16.445 -2.067 1.00 0.00 C ATOM 61 O PHE A 6 -1.041 -15.279 -2.189 1.00 0.00 O ATOM 62 CB PHE A 6 -1.440 -18.079 -4.021 1.00 0.00 C ATOM 63 CG PHE A 6 -1.261 -17.214 -5.281 1.00 0.00 C ATOM 64 CD1 PHE A 6 -1.775 -15.915 -5.315 1.00 0.00 C ATOM 65 CD2 PHE A 6 -0.580 -17.708 -6.401 1.00 0.00 C ATOM 66 CE1 PHE A 6 -1.551 -15.090 -6.424 1.00 0.00 C ATOM 67 CE2 PHE A 6 -0.381 -16.898 -7.522 1.00 0.00 C ATOM 68 CZ PHE A 6 -0.853 -15.583 -7.529 1.00 0.00 C ATOM 0 H PHE A 6 -0.913 -19.354 -1.854 1.00 0.00 H new ATOM 0 HA PHE A 6 0.277 -17.062 -3.259 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.123 -19.101 -4.230 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.496 -18.122 -3.752 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.350 -15.544 -4.479 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.206 -18.721 -6.398 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.917 -14.074 -6.425 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.138 -17.289 -8.384 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.679 -14.950 -8.386 1.00 0.00 H new ATOM 78 N SER A 7 -2.402 -16.842 -1.275 1.00 0.00 N ATOM 79 CA SER A 7 -3.203 -15.865 -0.535 1.00 0.00 C ATOM 80 C SER A 7 -2.338 -14.841 0.161 1.00 0.00 C ATOM 81 O SER A 7 -2.640 -13.662 0.073 1.00 0.00 O ATOM 82 CB SER A 7 -4.093 -16.546 0.541 1.00 0.00 C ATOM 83 OG SER A 7 -4.837 -15.531 1.239 1.00 0.00 O ATOM 0 H SER A 7 -2.682 -17.814 -1.140 1.00 0.00 H new ATOM 0 HA SER A 7 -3.831 -15.374 -1.279 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.773 -17.257 0.073 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.475 -17.109 1.241 1.00 0.00 H new ATOM 0 HG SER A 7 -5.403 -15.951 1.920 1.00 0.00 H new ATOM 89 N ASP A 8 -1.260 -15.271 0.857 1.00 0.00 N ATOM 90 CA ASP A 8 -0.425 -14.309 1.577 1.00 0.00 C ATOM 91 C ASP A 8 -0.016 -13.183 0.656 1.00 0.00 C ATOM 92 O ASP A 8 -0.215 -12.030 1.007 1.00 0.00 O ATOM 93 CB ASP A 8 0.846 -14.969 2.176 1.00 0.00 C ATOM 94 CG ASP A 8 1.728 -13.943 2.846 1.00 0.00 C ATOM 95 OD1 ASP A 8 1.193 -13.103 3.620 1.00 0.00 O ATOM 96 OD2 ASP A 8 2.966 -13.967 2.607 1.00 0.00 O ATOM 0 H ASP A 8 -0.963 -16.244 0.929 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.023 -13.920 2.402 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.557 -15.732 2.899 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.404 -15.473 1.387 1.00 0.00 H new ATOM 101 N GLU A 9 0.545 -13.498 -0.532 1.00 0.00 N ATOM 102 CA GLU A 9 0.928 -12.434 -1.458 1.00 0.00 C ATOM 103 C GLU A 9 -0.316 -11.678 -1.867 1.00 0.00 C ATOM 104 O GLU A 9 -0.292 -10.458 -1.885 1.00 0.00 O ATOM 105 CB GLU A 9 1.653 -12.955 -2.730 1.00 0.00 C ATOM 106 CG GLU A 9 3.137 -13.330 -2.463 1.00 0.00 C ATOM 107 CD GLU A 9 3.279 -14.401 -1.412 1.00 0.00 C ATOM 108 OE1 GLU A 9 3.265 -14.053 -0.201 1.00 0.00 O ATOM 109 OE2 GLU A 9 3.410 -15.597 -1.787 1.00 0.00 O ATOM 0 H GLU A 9 0.734 -14.447 -0.856 1.00 0.00 H new ATOM 0 HA GLU A 9 1.636 -11.789 -0.937 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.125 -13.829 -3.112 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.610 -12.191 -3.507 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.595 -13.672 -3.391 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.683 -12.441 -2.148 1.00 0.00 H new ATOM 116 N MET A 10 -1.418 -12.387 -2.201 1.00 0.00 N ATOM 117 CA MET A 10 -2.628 -11.699 -2.653 1.00 0.00 C ATOM 118 C MET A 10 -3.117 -10.686 -1.637 1.00 0.00 C ATOM 119 O MET A 10 -3.788 -9.747 -2.035 1.00 0.00 O ATOM 120 CB MET A 10 -3.770 -12.707 -2.963 1.00 0.00 C ATOM 121 CG MET A 10 -4.882 -12.109 -3.860 1.00 0.00 C ATOM 122 SD MET A 10 -6.031 -13.454 -4.306 1.00 0.00 S ATOM 123 CE MET A 10 -6.897 -12.695 -5.713 1.00 0.00 C ATOM 0 H MET A 10 -1.487 -13.404 -2.165 1.00 0.00 H new ATOM 0 HA MET A 10 -2.358 -11.171 -3.567 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.349 -13.584 -3.453 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.211 -13.047 -2.026 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.411 -11.315 -3.333 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.450 -11.664 -4.756 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.638 -13.393 -6.103 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.395 -11.783 -5.385 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.178 -12.454 -6.496 1.00 0.00 H new ATOM 133 N ASN A 11 -2.801 -10.850 -0.332 1.00 0.00 N ATOM 134 CA ASN A 11 -3.197 -9.849 0.658 1.00 0.00 C ATOM 135 C ASN A 11 -2.178 -8.732 0.724 1.00 0.00 C ATOM 136 O ASN A 11 -2.578 -7.581 0.793 1.00 0.00 O ATOM 137 CB ASN A 11 -3.365 -10.508 2.054 1.00 0.00 C ATOM 138 CG ASN A 11 -4.087 -11.838 1.984 1.00 0.00 C ATOM 139 OD1 ASN A 11 -3.586 -12.805 2.538 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.261 -11.938 1.319 1.00 0.00 N ATOM 0 H ASN A 11 -2.287 -11.647 0.043 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.154 -9.425 0.354 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.383 -10.654 2.504 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.917 -9.832 2.707 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.746 -12.834 1.273 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.661 -11.117 0.864 1.00 0.00 H new ATOM 147 N THR A 12 -0.857 -9.034 0.712 1.00 0.00 N ATOM 148 CA THR A 12 0.134 -7.966 0.835 1.00 0.00 C ATOM 149 C THR A 12 0.014 -7.015 -0.331 1.00 0.00 C ATOM 150 O THR A 12 0.081 -5.817 -0.109 1.00 0.00 O ATOM 151 CB THR A 12 1.601 -8.479 0.880 1.00 0.00 C ATOM 152 OG1 THR A 12 1.834 -9.260 -0.304 1.00 0.00 O ATOM 153 CG2 THR A 12 1.892 -9.302 2.163 1.00 0.00 C ATOM 0 H THR A 12 -0.474 -9.975 0.621 1.00 0.00 H new ATOM 0 HA THR A 12 -0.079 -7.473 1.783 1.00 0.00 H new ATOM 0 HB THR A 12 2.281 -7.628 0.910 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.976 -9.549 -0.679 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.928 -9.640 2.151 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.723 -8.679 3.041 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.229 -10.166 2.199 1.00 0.00 H new ATOM 161 N ILE A 13 -0.156 -7.503 -1.581 1.00 0.00 N ATOM 162 CA ILE A 13 -0.284 -6.577 -2.707 1.00 0.00 C ATOM 163 C ILE A 13 -1.362 -5.557 -2.420 1.00 0.00 C ATOM 164 O ILE A 13 -1.209 -4.418 -2.830 1.00 0.00 O ATOM 165 CB ILE A 13 -0.532 -7.246 -4.100 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.865 -8.053 -4.174 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.677 -8.142 -4.496 1.00 0.00 C ATOM 168 CD1 ILE A 13 -3.085 -7.228 -4.672 1.00 0.00 C ATOM 0 H ILE A 13 -0.205 -8.493 -1.821 1.00 0.00 H new ATOM 0 HA ILE A 13 0.691 -6.098 -2.793 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.631 -6.433 -4.819 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.723 -8.906 -4.837 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.090 -8.452 -3.185 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.488 -8.600 -5.467 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.579 -7.532 -4.551 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.812 -8.923 -3.747 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.970 -7.864 -4.694 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.257 -6.390 -3.997 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.884 -6.851 -5.675 1.00 0.00 H new ATOM 180 N LEU A 14 -2.469 -5.922 -1.733 1.00 0.00 N ATOM 181 CA LEU A 14 -3.554 -4.961 -1.533 1.00 0.00 C ATOM 182 C LEU A 14 -3.181 -4.083 -0.357 1.00 0.00 C ATOM 183 O LEU A 14 -3.204 -2.871 -0.491 1.00 0.00 O ATOM 184 CB LEU A 14 -4.915 -5.716 -1.403 1.00 0.00 C ATOM 185 CG LEU A 14 -6.154 -4.934 -1.940 1.00 0.00 C ATOM 186 CD1 LEU A 14 -7.367 -5.891 -2.120 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.547 -3.758 -1.009 1.00 0.00 C ATOM 0 H LEU A 14 -2.624 -6.844 -1.324 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.692 -4.299 -2.388 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.841 -6.663 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.082 -5.956 -0.353 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.875 -4.516 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.222 -5.328 -2.495 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.109 -6.676 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.621 -6.340 -1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.414 -3.242 -1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.791 -4.144 -0.019 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.713 -3.061 -0.931 1.00 0.00 H new ATOM 199 N ASP A 15 -2.812 -4.657 0.808 1.00 0.00 N ATOM 200 CA ASP A 15 -2.468 -3.815 1.955 1.00 0.00 C ATOM 201 C ASP A 15 -1.345 -2.860 1.608 1.00 0.00 C ATOM 202 O ASP A 15 -1.471 -1.666 1.831 1.00 0.00 O ATOM 203 CB ASP A 15 -2.039 -4.671 3.179 1.00 0.00 C ATOM 204 CG ASP A 15 -1.767 -3.799 4.378 1.00 0.00 C ATOM 205 OD1 ASP A 15 -0.702 -3.124 4.399 1.00 0.00 O ATOM 206 OD2 ASP A 15 -2.613 -3.780 5.315 1.00 0.00 O ATOM 0 H ASP A 15 -2.748 -5.662 0.970 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.363 -3.248 2.212 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.823 -5.390 3.418 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.146 -5.244 2.931 1.00 0.00 H new ATOM 211 N ASN A 16 -0.224 -3.392 1.073 1.00 0.00 N ATOM 212 CA ASN A 16 0.969 -2.577 0.846 1.00 0.00 C ATOM 213 C ASN A 16 0.872 -1.797 -0.443 1.00 0.00 C ATOM 214 O ASN A 16 1.254 -0.637 -0.435 1.00 0.00 O ATOM 215 CB ASN A 16 2.227 -3.494 0.833 1.00 0.00 C ATOM 216 CG ASN A 16 3.539 -2.748 0.907 1.00 0.00 C ATOM 217 OD1 ASN A 16 3.579 -1.560 0.628 1.00 0.00 O ATOM 218 ND2 ASN A 16 4.644 -3.430 1.285 1.00 0.00 N ATOM 0 H ASN A 16 -0.129 -4.369 0.797 1.00 0.00 H new ATOM 0 HA ASN A 16 1.052 -1.854 1.658 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.167 -4.185 1.674 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.215 -4.095 -0.076 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.543 -2.952 1.343 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.578 -4.422 1.512 1.00 0.00 H new ATOM 225 N LEU A 17 0.386 -2.405 -1.553 1.00 0.00 N ATOM 226 CA LEU A 17 0.434 -1.739 -2.862 1.00 0.00 C ATOM 227 C LEU A 17 -0.930 -1.176 -3.217 1.00 0.00 C ATOM 228 O LEU A 17 -1.433 -1.426 -4.301 1.00 0.00 O ATOM 229 CB LEU A 17 1.029 -2.723 -3.920 1.00 0.00 C ATOM 230 CG LEU A 17 2.002 -2.079 -4.956 1.00 0.00 C ATOM 231 CD1 LEU A 17 2.598 -3.176 -5.882 1.00 0.00 C ATOM 232 CD2 LEU A 17 1.305 -0.987 -5.812 1.00 0.00 C ATOM 0 H LEU A 17 -0.033 -3.335 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 17 1.101 -0.877 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.558 -3.519 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.206 -3.190 -4.461 1.00 0.00 H new ATOM 0 HG LEU A 17 2.802 -1.597 -4.395 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.276 -2.716 -6.601 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.145 -3.902 -5.281 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.792 -3.680 -6.414 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.021 -0.567 -6.519 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.472 -1.430 -6.359 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.932 -0.197 -5.160 1.00 0.00 H new ATOM 244 N ALA A 18 -1.534 -0.390 -2.297 1.00 0.00 N ATOM 245 CA ALA A 18 -2.807 0.278 -2.592 1.00 0.00 C ATOM 246 C ALA A 18 -3.060 1.376 -1.577 1.00 0.00 C ATOM 247 O ALA A 18 -3.234 2.517 -1.972 1.00 0.00 O ATOM 248 CB ALA A 18 -4.026 -0.681 -2.630 1.00 0.00 C ATOM 0 H ALA A 18 -1.164 -0.209 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.706 0.692 -3.595 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.929 -0.113 -2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.872 -1.435 -3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.135 -1.169 -1.662 1.00 0.00 H new ATOM 254 N ALA A 19 -3.068 1.061 -0.258 1.00 0.00 N ATOM 255 CA ALA A 19 -3.168 2.124 0.739 1.00 0.00 C ATOM 256 C ALA A 19 -2.013 3.078 0.533 1.00 0.00 C ATOM 257 O ALA A 19 -2.232 4.275 0.608 1.00 0.00 O ATOM 258 CB ALA A 19 -3.130 1.581 2.188 1.00 0.00 C ATOM 0 H ALA A 19 -3.008 0.114 0.117 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.127 2.625 0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.208 2.411 2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.964 0.897 2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.191 1.052 2.354 1.00 0.00 H new ATOM 264 N ARG A 20 -0.781 2.580 0.271 1.00 0.00 N ATOM 265 CA ARG A 20 0.329 3.492 -0.016 1.00 0.00 C ATOM 266 C ARG A 20 -0.064 4.513 -1.064 1.00 0.00 C ATOM 267 O ARG A 20 0.338 5.659 -0.948 1.00 0.00 O ATOM 268 CB ARG A 20 1.623 2.750 -0.462 1.00 0.00 C ATOM 269 CG ARG A 20 2.396 2.096 0.724 1.00 0.00 C ATOM 270 CD ARG A 20 3.217 3.125 1.561 1.00 0.00 C ATOM 271 NE ARG A 20 3.972 2.499 2.650 1.00 0.00 N ATOM 272 CZ ARG A 20 4.772 3.164 3.458 1.00 0.00 C ATOM 273 NH1 ARG A 20 4.970 4.460 3.360 1.00 0.00 N ATOM 274 NH2 ARG A 20 5.402 2.512 4.409 1.00 0.00 N ATOM 0 H ARG A 20 -0.545 1.588 0.254 1.00 0.00 H new ATOM 0 HA ARG A 20 0.552 4.002 0.921 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.360 1.978 -1.186 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.281 3.454 -0.972 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.686 1.589 1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.070 1.333 0.334 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.907 3.653 0.903 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.540 3.871 1.977 1.00 0.00 H new ATOM 0 HE ARG A 20 3.873 1.494 2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.494 4.995 2.634 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.600 4.930 4.010 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.268 1.506 4.513 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.025 3.012 5.043 1.00 0.00 H new ATOM 288 N ASP A 21 -0.848 4.142 -2.100 1.00 0.00 N ATOM 289 CA ASP A 21 -1.199 5.124 -3.128 1.00 0.00 C ATOM 290 C ASP A 21 -1.952 6.327 -2.588 1.00 0.00 C ATOM 291 O ASP A 21 -1.974 7.320 -3.296 1.00 0.00 O ATOM 292 CB ASP A 21 -1.985 4.486 -4.306 1.00 0.00 C ATOM 293 CG ASP A 21 -2.012 5.423 -5.489 1.00 0.00 C ATOM 294 OD1 ASP A 21 -1.014 5.436 -6.262 1.00 0.00 O ATOM 295 OD2 ASP A 21 -3.020 6.158 -5.658 1.00 0.00 O ATOM 0 H ASP A 21 -1.232 3.207 -2.238 1.00 0.00 H new ATOM 0 HA ASP A 21 -0.242 5.487 -3.504 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.521 3.542 -4.592 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.003 4.258 -3.991 1.00 0.00 H new ATOM 300 N PHE A 22 -2.567 6.284 -1.377 1.00 0.00 N ATOM 301 CA PHE A 22 -3.261 7.451 -0.822 1.00 0.00 C ATOM 302 C PHE A 22 -2.897 7.664 0.633 1.00 0.00 C ATOM 303 O PHE A 22 -2.749 6.678 1.332 1.00 0.00 O ATOM 304 CB PHE A 22 -4.787 7.269 -0.967 1.00 0.00 C ATOM 305 CG PHE A 22 -5.134 7.202 -2.458 1.00 0.00 C ATOM 306 CD1 PHE A 22 -5.334 8.381 -3.185 1.00 0.00 C ATOM 307 CD2 PHE A 22 -5.251 5.965 -3.104 1.00 0.00 C ATOM 308 CE1 PHE A 22 -5.666 8.327 -4.542 1.00 0.00 C ATOM 309 CE2 PHE A 22 -5.583 5.908 -4.460 1.00 0.00 C ATOM 310 CZ PHE A 22 -5.794 7.089 -5.179 1.00 0.00 C ATOM 0 H PHE A 22 -2.590 5.457 -0.780 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.947 8.333 -1.379 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.108 6.358 -0.463 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.313 8.098 -0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.231 9.338 -2.695 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.084 5.052 -2.552 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.823 9.240 -5.097 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.677 4.952 -4.953 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.056 7.045 -6.226 1.00 0.00 H new ATOM 320 N ILE A 23 -2.749 8.922 1.117 1.00 0.00 N ATOM 321 CA ILE A 23 -2.271 9.166 2.485 1.00 0.00 C ATOM 322 C ILE A 23 -0.828 8.712 2.627 1.00 0.00 C ATOM 323 O ILE A 23 -0.426 8.306 3.704 1.00 0.00 O ATOM 324 CB ILE A 23 -3.240 8.612 3.580 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.734 8.853 3.205 1.00 0.00 C ATOM 326 CG2 ILE A 23 -2.940 9.175 5.002 1.00 0.00 C ATOM 327 CD1 ILE A 23 -5.142 10.348 3.140 1.00 0.00 C ATOM 0 H ILE A 23 -2.953 9.767 0.583 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.277 10.241 2.665 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.060 7.538 3.615 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.933 8.392 2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.366 8.347 3.935 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.646 8.753 5.717 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.925 8.906 5.293 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.039 10.260 4.992 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.196 10.426 2.873 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.979 10.812 4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.539 10.857 2.389 1.00 0.00 H new ATOM 339 N ASN A 24 -0.013 8.785 1.548 1.00 0.00 N ATOM 340 CA ASN A 24 1.410 8.441 1.633 1.00 0.00 C ATOM 341 C ASN A 24 2.157 8.975 0.422 1.00 0.00 C ATOM 342 O ASN A 24 3.087 9.749 0.581 1.00 0.00 O ATOM 343 CB ASN A 24 1.763 6.931 1.801 1.00 0.00 C ATOM 344 CG ASN A 24 0.760 6.173 2.629 1.00 0.00 C ATOM 345 OD1 ASN A 24 -0.451 5.939 2.081 1.00 0.00 O flip ATOM 346 ND2 ASN A 24 1.056 5.799 3.752 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.321 9.077 0.621 1.00 0.00 H new ATOM 0 HA ASN A 24 1.724 8.916 2.562 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.833 6.470 0.816 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.746 6.844 2.264 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.983 5.997 4.128 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.376 5.288 4.315 1.00 0.00 H new ATOM 353 N TRP A 25 1.756 8.542 -0.800 1.00 0.00 N ATOM 354 CA TRP A 25 2.510 8.885 -2.008 1.00 0.00 C ATOM 355 C TRP A 25 2.739 10.370 -2.196 1.00 0.00 C ATOM 356 O TRP A 25 3.770 10.715 -2.754 1.00 0.00 O ATOM 357 CB TRP A 25 1.946 8.223 -3.307 1.00 0.00 C ATOM 358 CG TRP A 25 0.941 8.987 -4.143 1.00 0.00 C ATOM 359 CD1 TRP A 25 1.039 9.177 -5.474 1.00 0.00 C ATOM 360 CD2 TRP A 25 -0.339 9.668 -3.720 1.00 0.00 C ATOM 361 NE1 TRP A 25 0.021 9.868 -5.907 1.00 0.00 N ATOM 362 CE2 TRP A 25 -0.821 10.188 -4.906 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.037 9.854 -2.528 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -2.002 10.929 -4.973 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.168 10.680 -2.556 1.00 0.00 C ATOM 366 CH2 TRP A 25 -2.658 11.194 -3.766 1.00 0.00 C ATOM 0 H TRP A 25 0.930 7.966 -0.962 1.00 0.00 H new ATOM 0 HA TRP A 25 3.492 8.447 -1.831 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.794 7.983 -3.949 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.485 7.277 -3.021 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.844 8.810 -6.093 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -0.120 10.133 -6.882 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.717 9.377 -1.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.393 11.283 -5.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -2.671 10.925 -1.632 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -3.551 11.801 -3.766 1.00 0.00 H new ATOM 377 N LEU A 26 1.823 11.253 -1.737 1.00 0.00 N ATOM 378 CA LEU A 26 2.020 12.700 -1.838 1.00 0.00 C ATOM 379 C LEU A 26 1.600 13.312 -0.517 1.00 0.00 C ATOM 380 O LEU A 26 0.884 14.300 -0.506 1.00 0.00 O ATOM 381 CB LEU A 26 1.203 13.285 -3.025 1.00 0.00 C ATOM 382 CG LEU A 26 1.661 12.798 -4.433 1.00 0.00 C ATOM 383 CD1 LEU A 26 0.670 13.306 -5.514 1.00 0.00 C ATOM 384 CD2 LEU A 26 3.090 13.286 -4.800 1.00 0.00 C ATOM 0 H LEU A 26 0.945 10.980 -1.295 1.00 0.00 H new ATOM 0 HA LEU A 26 3.066 12.933 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.153 13.025 -2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.269 14.373 -2.993 1.00 0.00 H new ATOM 0 HG LEU A 26 1.676 11.709 -4.399 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.995 12.963 -6.496 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.327 12.917 -5.305 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.644 14.396 -5.501 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.357 12.918 -5.790 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.114 14.376 -4.800 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.803 12.907 -4.068 1.00 0.00 H new ATOM 396 N ILE A 27 2.051 12.706 0.607 1.00 0.00 N ATOM 397 CA ILE A 27 1.620 13.130 1.944 1.00 0.00 C ATOM 398 C ILE A 27 2.720 12.863 2.957 1.00 0.00 C ATOM 399 O ILE A 27 3.101 13.788 3.653 1.00 0.00 O ATOM 400 CB ILE A 27 0.260 12.460 2.343 1.00 0.00 C ATOM 401 CG1 ILE A 27 -0.984 13.364 2.064 1.00 0.00 C ATOM 402 CG2 ILE A 27 0.227 11.948 3.815 1.00 0.00 C ATOM 403 CD1 ILE A 27 -1.159 14.556 3.048 1.00 0.00 C ATOM 0 H ILE A 27 2.709 11.927 0.606 1.00 0.00 H new ATOM 0 HA ILE A 27 1.439 14.205 1.932 1.00 0.00 H new ATOM 0 HB ILE A 27 0.195 11.592 1.687 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.910 13.756 1.050 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.881 12.745 2.102 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.743 11.496 4.022 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.011 11.205 3.959 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.390 12.784 4.495 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.048 15.125 2.775 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.269 14.176 4.064 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.283 15.203 2.995 1.00 0.00 H new ATOM 415 N GLN A 28 3.242 11.619 3.071 1.00 0.00 N ATOM 416 CA GLN A 28 4.307 11.309 4.023 1.00 0.00 C ATOM 417 C GLN A 28 5.528 10.997 3.191 1.00 0.00 C ATOM 418 O GLN A 28 6.099 9.924 3.305 1.00 0.00 O ATOM 419 CB GLN A 28 3.812 10.144 4.924 1.00 0.00 C ATOM 420 CG GLN A 28 4.736 9.860 6.137 1.00 0.00 C ATOM 421 CD GLN A 28 4.094 8.839 7.045 1.00 0.00 C ATOM 422 OE1 GLN A 28 4.523 7.695 7.054 1.00 0.00 O ATOM 423 NE2 GLN A 28 3.053 9.225 7.818 1.00 0.00 N ATOM 0 H GLN A 28 2.936 10.823 2.512 1.00 0.00 H new ATOM 0 HA GLN A 28 4.567 12.121 4.702 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.811 10.377 5.287 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.730 9.240 4.321 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.703 9.495 5.791 1.00 0.00 H new ATOM 0 HG3 GLN A 28 4.922 10.782 6.687 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.722 10.189 7.784 1.00 0.00 H new ATOM 0 HE22 GLN A 28 2.599 8.552 8.435 1.00 0.00 H new ATOM 432 N THR A 29 5.914 11.969 2.330 1.00 0.00 N ATOM 433 CA THR A 29 7.041 11.789 1.414 1.00 0.00 C ATOM 434 C THR A 29 7.805 13.094 1.275 1.00 0.00 C ATOM 435 O THR A 29 8.984 13.118 1.596 1.00 0.00 O ATOM 436 CB THR A 29 6.557 11.223 0.041 1.00 0.00 C ATOM 437 OG1 THR A 29 5.181 11.538 -0.237 1.00 0.00 O ATOM 438 CG2 THR A 29 6.647 9.676 -0.016 1.00 0.00 C ATOM 0 H THR A 29 5.457 12.878 2.259 1.00 0.00 H new ATOM 0 HA THR A 29 7.729 11.050 1.825 1.00 0.00 H new ATOM 0 HB THR A 29 7.218 11.691 -0.688 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.607 10.816 0.094 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.300 9.327 -0.989 1.00 0.00 H new ATOM 0 HG22 THR A 29 7.681 9.366 0.133 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.023 9.246 0.767 1.00 0.00 H new ATOM 446 N LYS A 30 7.163 14.195 0.812 1.00 0.00 N ATOM 447 CA LYS A 30 7.840 15.486 0.685 1.00 0.00 C ATOM 448 C LYS A 30 7.420 16.409 1.813 1.00 0.00 C ATOM 449 O LYS A 30 7.568 17.610 1.653 1.00 0.00 O ATOM 450 CB LYS A 30 7.463 16.076 -0.704 1.00 0.00 C ATOM 451 CG LYS A 30 7.883 15.112 -1.854 1.00 0.00 C ATOM 452 CD LYS A 30 7.117 15.414 -3.172 1.00 0.00 C ATOM 453 CE LYS A 30 7.536 14.433 -4.303 1.00 0.00 C ATOM 454 NZ LYS A 30 6.747 14.652 -5.536 1.00 0.00 N ATOM 0 H LYS A 30 6.184 14.204 0.525 1.00 0.00 H new ATOM 0 HA LYS A 30 8.922 15.370 0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.388 16.254 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.951 17.041 -0.838 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.955 15.201 -2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.694 14.082 -1.552 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.044 15.336 -2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.315 16.439 -3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.596 14.561 -4.522 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.402 13.406 -3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.054 13.980 -6.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.738 14.506 -5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.895 15.624 -5.874 1.00 0.00 H new ATOM 468 N ILE A 31 6.900 15.875 2.948 1.00 0.00 N ATOM 469 CA ILE A 31 6.453 16.710 4.067 1.00 0.00 C ATOM 470 C ILE A 31 7.191 16.278 5.318 1.00 0.00 C ATOM 471 O ILE A 31 7.871 17.102 5.912 1.00 0.00 O ATOM 472 CB ILE A 31 4.904 16.621 4.239 1.00 0.00 C ATOM 473 CG1 ILE A 31 4.201 16.970 2.890 1.00 0.00 C ATOM 474 CG2 ILE A 31 4.433 17.530 5.407 1.00 0.00 C ATOM 475 CD1 ILE A 31 2.653 17.048 2.981 1.00 0.00 C ATOM 0 H ILE A 31 6.785 14.873 3.102 1.00 0.00 H new ATOM 0 HA ILE A 31 6.683 17.757 3.869 1.00 0.00 H new ATOM 0 HB ILE A 31 4.623 15.601 4.501 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.581 17.927 2.532 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.473 16.220 2.147 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.351 17.455 5.512 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.911 17.210 6.333 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.707 18.564 5.197 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.243 17.295 2.002 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.259 16.086 3.307 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.369 17.818 3.698 1.00 0.00 H new ATOM 487 N THR A 32 7.076 14.997 5.743 1.00 0.00 N ATOM 488 CA THR A 32 7.818 14.541 6.918 1.00 0.00 C ATOM 489 C THR A 32 9.293 14.805 6.713 1.00 0.00 C ATOM 490 O THR A 32 9.953 15.180 7.670 1.00 0.00 O ATOM 491 CB THR A 32 7.531 13.042 7.234 1.00 0.00 C ATOM 492 OG1 THR A 32 6.182 12.872 7.707 1.00 0.00 O ATOM 493 CG2 THR A 32 8.462 12.501 8.351 1.00 0.00 C ATOM 0 H THR A 32 6.492 14.288 5.298 1.00 0.00 H new ATOM 0 HA THR A 32 7.482 15.104 7.789 1.00 0.00 H new ATOM 0 HB THR A 32 7.699 12.498 6.305 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.109 12.023 8.191 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.230 11.453 8.542 1.00 0.00 H new ATOM 0 HG22 THR A 32 9.501 12.591 8.034 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.310 13.078 9.263 1.00 0.00 H new ATOM 501 N ASP A 33 9.818 14.633 5.477 1.00 0.00 N ATOM 502 CA ASP A 33 11.227 14.922 5.214 1.00 0.00 C ATOM 503 C ASP A 33 11.357 15.577 3.864 1.00 0.00 C ATOM 504 O ASP A 33 11.919 16.654 3.741 1.00 0.00 O ATOM 505 CB ASP A 33 12.032 13.599 5.229 1.00 0.00 C ATOM 506 CG ASP A 33 13.496 13.880 5.008 1.00 0.00 C ATOM 507 OD1 ASP A 33 14.217 14.124 6.014 1.00 0.00 O ATOM 508 OD2 ASP A 33 13.942 13.863 3.829 1.00 0.00 O ATOM 0 H ASP A 33 9.291 14.302 4.669 1.00 0.00 H new ATOM 0 HA ASP A 33 11.615 15.592 5.981 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.892 13.090 6.182 1.00 0.00 H new ATOM 0 HB3 ASP A 33 11.661 12.930 4.453 1.00 0.00 H new TER 513 ASP A 33