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 -5:sc= -0.109 USER MOD Set 1.2: A 11 ASN : amide:sc= 0.26 X(o=0.15,f=0.29) USER MOD Single : A 1 HIS : no HD1:sc= -0.409 K(o=-0.41,f=-1.4) USER MOD Single : A 1 HIS N :NH3+ 140:sc= 0.116 (180deg=-0.271) USER MOD Single : A 5 SER OG : rot -50:sc= 0.57 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -80:sc= 0.354 USER MOD Single : A 16 ASN : amide:sc= -0.272 K(o=-0.27,f=-0.92!) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.534 F(o=-1.4,f=-0.53) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.00036) USER MOD Single : A 29 THR OG1 : rot 102:sc= 1.27 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 6.192 -26.502 -5.902 1.00 0.00 N ATOM 2 CA HIS A 1 4.760 -26.475 -6.168 1.00 0.00 C ATOM 3 C HIS A 1 4.022 -26.587 -4.856 1.00 0.00 C ATOM 4 O HIS A 1 4.528 -27.260 -3.973 1.00 0.00 O ATOM 5 CB HIS A 1 4.371 -27.659 -7.086 1.00 0.00 C ATOM 6 CG HIS A 1 4.741 -28.957 -6.411 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.972 -29.575 -5.546 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.887 -29.641 -6.589 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.562 -30.652 -5.132 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.678 -30.754 -5.696 1.00 0.00 N ATOM 0 H1 HIS A 1 6.669 -27.073 -6.629 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.567 -25.532 -5.922 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.363 -26.920 -4.965 1.00 0.00 H new ATOM 0 HA HIS A 1 4.496 -25.542 -6.667 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.301 -27.636 -7.294 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.884 -27.575 -8.044 1.00 0.00 H new ATOM 0 HD2 HIS A 1 6.731 -29.418 -7.225 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.157 -31.351 -4.415 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.341 -31.514 -5.545 1.00 0.00 H new ATOM 18 N ALA A 2 2.841 -25.946 -4.704 1.00 0.00 N ATOM 19 CA ALA A 2 2.107 -26.050 -3.445 1.00 0.00 C ATOM 20 C ALA A 2 0.668 -25.627 -3.639 1.00 0.00 C ATOM 21 O ALA A 2 0.202 -24.771 -2.903 1.00 0.00 O ATOM 22 CB ALA A 2 2.810 -25.171 -2.375 1.00 0.00 C ATOM 0 H ALA A 2 2.396 -25.371 -5.419 1.00 0.00 H new ATOM 0 HA ALA A 2 2.103 -27.086 -3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.268 -25.243 -1.432 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.833 -25.519 -2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.823 -24.133 -2.708 1.00 0.00 H new ATOM 28 N ASP A 3 -0.041 -26.203 -4.638 1.00 0.00 N ATOM 29 CA ASP A 3 -1.428 -25.817 -4.921 1.00 0.00 C ATOM 30 C ASP A 3 -1.484 -24.462 -5.599 1.00 0.00 C ATOM 31 O ASP A 3 -1.992 -24.380 -6.706 1.00 0.00 O ATOM 32 CB ASP A 3 -2.356 -25.884 -3.675 1.00 0.00 C ATOM 33 CG ASP A 3 -3.816 -25.940 -4.054 1.00 0.00 C ATOM 34 OD1 ASP A 3 -4.230 -25.173 -4.963 1.00 0.00 O ATOM 35 OD2 ASP A 3 -4.563 -26.750 -3.443 1.00 0.00 O ATOM 0 H ASP A 3 0.328 -26.929 -5.252 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.822 -26.561 -5.613 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.102 -26.763 -3.082 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.179 -25.012 -3.045 1.00 0.00 H new ATOM 40 N GLY A 4 -0.977 -23.378 -4.966 1.00 0.00 N ATOM 41 CA GLY A 4 -1.034 -22.059 -5.593 1.00 0.00 C ATOM 42 C GLY A 4 -0.352 -21.014 -4.737 1.00 0.00 C ATOM 43 O GLY A 4 0.533 -20.331 -5.225 1.00 0.00 O ATOM 0 H GLY A 4 -0.537 -23.399 -4.046 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.557 -22.098 -6.572 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.074 -21.776 -5.757 1.00 0.00 H new ATOM 47 N SER A 5 -0.764 -20.883 -3.452 1.00 0.00 N ATOM 48 CA SER A 5 -0.119 -19.928 -2.549 1.00 0.00 C ATOM 49 C SER A 5 -0.174 -18.522 -3.100 1.00 0.00 C ATOM 50 O SER A 5 0.777 -17.773 -2.937 1.00 0.00 O ATOM 51 CB SER A 5 1.319 -20.392 -2.200 1.00 0.00 C ATOM 52 OG SER A 5 1.857 -19.545 -1.168 1.00 0.00 O ATOM 0 H SER A 5 -1.525 -21.419 -3.034 1.00 0.00 H new ATOM 0 HA SER A 5 -0.676 -19.902 -1.613 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.307 -21.429 -1.865 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.952 -20.350 -3.087 1.00 0.00 H new ATOM 0 HG SER A 5 1.729 -18.606 -1.416 1.00 0.00 H new ATOM 58 N PHE A 6 -1.304 -18.154 -3.746 1.00 0.00 N ATOM 59 CA PHE A 6 -1.499 -16.780 -4.209 1.00 0.00 C ATOM 60 C PHE A 6 -2.069 -15.938 -3.091 1.00 0.00 C ATOM 61 O PHE A 6 -1.736 -14.766 -3.046 1.00 0.00 O ATOM 62 CB PHE A 6 -2.422 -16.705 -5.456 1.00 0.00 C ATOM 63 CG PHE A 6 -3.788 -17.357 -5.196 1.00 0.00 C ATOM 64 CD1 PHE A 6 -4.803 -16.642 -4.544 1.00 0.00 C ATOM 65 CD2 PHE A 6 -4.034 -18.672 -5.605 1.00 0.00 C ATOM 66 CE1 PHE A 6 -6.024 -17.253 -4.259 1.00 0.00 C ATOM 67 CE2 PHE A 6 -5.256 -19.287 -5.320 1.00 0.00 C ATOM 68 CZ PHE A 6 -6.251 -18.580 -4.640 1.00 0.00 C ATOM 0 H PHE A 6 -2.078 -18.786 -3.952 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.524 -16.392 -4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.565 -15.662 -5.740 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.937 -17.201 -6.297 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.638 -15.613 -4.261 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.273 -19.216 -6.145 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.796 -16.701 -3.743 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.431 -20.308 -5.625 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.192 -19.056 -4.409 1.00 0.00 H new ATOM 78 N SER A 7 -2.912 -16.492 -2.185 1.00 0.00 N ATOM 79 CA SER A 7 -3.497 -15.681 -1.118 1.00 0.00 C ATOM 80 C SER A 7 -2.456 -14.805 -0.458 1.00 0.00 C ATOM 81 O SER A 7 -2.699 -13.621 -0.288 1.00 0.00 O ATOM 82 CB SER A 7 -4.156 -16.555 -0.018 1.00 0.00 C ATOM 83 OG SER A 7 -4.644 -15.748 1.067 1.00 0.00 O ATOM 0 H SER A 7 -3.190 -17.473 -2.180 1.00 0.00 H new ATOM 0 HA SER A 7 -4.258 -15.063 -1.595 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.979 -17.126 -0.448 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.431 -17.276 0.360 1.00 0.00 H new ATOM 0 HG SER A 7 -4.381 -14.815 0.925 1.00 0.00 H new ATOM 89 N ASP A 8 -1.284 -15.368 -0.087 1.00 0.00 N ATOM 90 CA ASP A 8 -0.270 -14.561 0.588 1.00 0.00 C ATOM 91 C ASP A 8 0.080 -13.351 -0.245 1.00 0.00 C ATOM 92 O ASP A 8 0.019 -12.240 0.261 1.00 0.00 O ATOM 93 CB ASP A 8 1.024 -15.372 0.870 1.00 0.00 C ATOM 94 CG ASP A 8 0.722 -16.514 1.805 1.00 0.00 C ATOM 95 OD1 ASP A 8 0.803 -16.308 3.046 1.00 0.00 O ATOM 96 OD2 ASP A 8 0.398 -17.626 1.306 1.00 0.00 O ATOM 0 H ASP A 8 -1.032 -16.344 -0.241 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.695 -14.248 1.542 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.434 -15.755 -0.065 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.782 -14.723 1.308 1.00 0.00 H new ATOM 101 N GLU A 9 0.453 -13.547 -1.531 1.00 0.00 N ATOM 102 CA GLU A 9 0.850 -12.404 -2.353 1.00 0.00 C ATOM 103 C GLU A 9 -0.354 -11.548 -2.693 1.00 0.00 C ATOM 104 O GLU A 9 -0.168 -10.375 -2.970 1.00 0.00 O ATOM 105 CB GLU A 9 1.608 -12.871 -3.630 1.00 0.00 C ATOM 106 CG GLU A 9 2.496 -11.750 -4.235 1.00 0.00 C ATOM 107 CD GLU A 9 3.214 -12.258 -5.460 1.00 0.00 C ATOM 108 OE1 GLU A 9 4.304 -12.877 -5.304 1.00 0.00 O ATOM 109 OE2 GLU A 9 2.694 -12.046 -6.588 1.00 0.00 O ATOM 0 H GLU A 9 0.484 -14.453 -1.999 1.00 0.00 H new ATOM 0 HA GLU A 9 1.540 -11.788 -1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.231 -13.732 -3.385 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.886 -13.202 -4.377 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.880 -10.889 -4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.220 -11.411 -3.495 1.00 0.00 H new ATOM 116 N MET A 10 -1.592 -12.093 -2.681 1.00 0.00 N ATOM 117 CA MET A 10 -2.776 -11.303 -3.024 1.00 0.00 C ATOM 118 C MET A 10 -3.191 -10.389 -1.888 1.00 0.00 C ATOM 119 O MET A 10 -3.749 -9.341 -2.168 1.00 0.00 O ATOM 120 CB MET A 10 -3.937 -12.273 -3.382 1.00 0.00 C ATOM 121 CG MET A 10 -5.224 -11.566 -3.875 1.00 0.00 C ATOM 122 SD MET A 10 -6.353 -12.870 -4.475 1.00 0.00 S ATOM 123 CE MET A 10 -7.910 -11.944 -4.620 1.00 0.00 C ATOM 0 H MET A 10 -1.786 -13.065 -2.440 1.00 0.00 H new ATOM 0 HA MET A 10 -2.536 -10.668 -3.877 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.595 -12.962 -4.155 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.178 -12.873 -2.504 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.686 -10.998 -3.067 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.994 -10.858 -4.672 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.697 -12.609 -4.977 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.188 -11.544 -3.645 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.781 -11.123 -5.325 1.00 0.00 H new ATOM 133 N ASN A 11 -2.941 -10.760 -0.609 1.00 0.00 N ATOM 134 CA ASN A 11 -3.332 -9.891 0.504 1.00 0.00 C ATOM 135 C ASN A 11 -2.240 -8.892 0.820 1.00 0.00 C ATOM 136 O ASN A 11 -2.560 -7.736 1.053 1.00 0.00 O ATOM 137 CB ASN A 11 -3.655 -10.730 1.770 1.00 0.00 C ATOM 138 CG ASN A 11 -4.528 -11.930 1.467 1.00 0.00 C ATOM 139 OD1 ASN A 11 -4.177 -13.025 1.876 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.672 -11.774 0.762 1.00 0.00 N ATOM 0 H ASN A 11 -2.484 -11.630 -0.337 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.227 -9.348 0.201 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.724 -11.068 2.224 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.156 -10.097 2.503 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.262 -12.582 0.562 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.945 -10.849 0.431 1.00 0.00 H new ATOM 147 N THR A 12 -0.950 -9.302 0.846 1.00 0.00 N ATOM 148 CA THR A 12 0.108 -8.356 1.192 1.00 0.00 C ATOM 149 C THR A 12 0.103 -7.202 0.215 1.00 0.00 C ATOM 150 O THR A 12 0.267 -6.078 0.656 1.00 0.00 O ATOM 151 CB THR A 12 1.513 -9.017 1.185 1.00 0.00 C ATOM 152 OG1 THR A 12 1.670 -9.700 -0.069 1.00 0.00 O ATOM 153 CG2 THR A 12 1.689 -9.996 2.382 1.00 0.00 C ATOM 0 H THR A 12 -0.635 -10.250 0.638 1.00 0.00 H new ATOM 0 HA THR A 12 -0.094 -8.003 2.203 1.00 0.00 H new ATOM 0 HB THR A 12 2.282 -8.252 1.297 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.205 -10.562 -0.032 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.684 -10.440 2.345 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.569 -9.451 3.318 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.938 -10.783 2.322 1.00 0.00 H new ATOM 161 N ILE A 13 -0.085 -7.429 -1.105 1.00 0.00 N ATOM 162 CA ILE A 13 -0.132 -6.296 -2.034 1.00 0.00 C ATOM 163 C ILE A 13 -1.178 -5.285 -1.604 1.00 0.00 C ATOM 164 O ILE A 13 -0.920 -4.101 -1.751 1.00 0.00 O ATOM 165 CB ILE A 13 -0.350 -6.674 -3.535 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.691 -7.443 -3.749 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.901 -7.419 -4.083 1.00 0.00 C ATOM 168 CD1 ILE A 13 -2.001 -7.821 -5.220 1.00 0.00 C ATOM 0 H ILE A 13 -0.201 -8.349 -1.530 1.00 0.00 H new ATOM 0 HA ILE A 13 0.866 -5.860 -1.980 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.455 -5.762 -4.123 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.669 -8.355 -3.152 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.508 -6.831 -3.367 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.740 -7.679 -5.129 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.775 -6.773 -3.999 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.065 -8.328 -3.505 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.952 -8.352 -5.267 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.061 -6.915 -5.824 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.208 -8.462 -5.606 1.00 0.00 H new ATOM 180 N LEU A 14 -2.352 -5.697 -1.074 1.00 0.00 N ATOM 181 CA LEU A 14 -3.341 -4.708 -0.635 1.00 0.00 C ATOM 182 C LEU A 14 -2.881 -4.103 0.673 1.00 0.00 C ATOM 183 O LEU A 14 -2.856 -2.888 0.784 1.00 0.00 O ATOM 184 CB LEU A 14 -4.797 -5.273 -0.523 1.00 0.00 C ATOM 185 CG LEU A 14 -5.728 -4.841 -1.699 1.00 0.00 C ATOM 186 CD1 LEU A 14 -5.206 -5.323 -3.085 1.00 0.00 C ATOM 187 CD2 LEU A 14 -7.174 -5.371 -1.471 1.00 0.00 C ATOM 0 H LEU A 14 -2.624 -6.672 -0.946 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.400 -3.939 -1.405 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.753 -6.362 -0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.236 -4.940 0.418 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.731 -3.751 -1.711 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.892 -4.995 -3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.218 -4.901 -3.269 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.142 -6.411 -3.092 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.810 -5.061 -2.300 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.158 -6.459 -1.413 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.568 -4.964 -0.540 1.00 0.00 H new ATOM 199 N ASP A 15 -2.518 -4.906 1.694 1.00 0.00 N ATOM 200 CA ASP A 15 -2.163 -4.306 2.979 1.00 0.00 C ATOM 201 C ASP A 15 -0.993 -3.359 2.825 1.00 0.00 C ATOM 202 O ASP A 15 -1.043 -2.252 3.340 1.00 0.00 O ATOM 203 CB ASP A 15 -1.797 -5.388 4.028 1.00 0.00 C ATOM 204 CG ASP A 15 -1.578 -4.746 5.373 1.00 0.00 C ATOM 205 OD1 ASP A 15 -0.419 -4.349 5.668 1.00 0.00 O ATOM 206 OD2 ASP A 15 -2.569 -4.630 6.146 1.00 0.00 O ATOM 0 H ASP A 15 -2.466 -5.924 1.653 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.038 -3.756 3.326 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.595 -6.127 4.094 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.897 -5.918 3.717 1.00 0.00 H new ATOM 211 N ASN A 16 0.074 -3.805 2.126 1.00 0.00 N ATOM 212 CA ASN A 16 1.315 -3.038 2.041 1.00 0.00 C ATOM 213 C ASN A 16 1.289 -2.049 0.894 1.00 0.00 C ATOM 214 O ASN A 16 1.795 -0.952 1.079 1.00 0.00 O ATOM 215 CB ASN A 16 2.498 -4.035 1.881 1.00 0.00 C ATOM 216 CG ASN A 16 3.859 -3.425 2.128 1.00 0.00 C ATOM 217 OD1 ASN A 16 4.014 -2.222 2.002 1.00 0.00 O ATOM 218 ND2 ASN A 16 4.877 -4.244 2.485 1.00 0.00 N ATOM 0 H ASN A 16 0.091 -4.689 1.618 1.00 0.00 H new ATOM 0 HA ASN A 16 1.435 -2.454 2.954 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.354 -4.866 2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.475 -4.450 0.873 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.806 -3.858 2.657 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.715 -5.246 2.582 1.00 0.00 H new ATOM 225 N LEU A 17 0.731 -2.408 -0.289 1.00 0.00 N ATOM 226 CA LEU A 17 0.834 -1.554 -1.477 1.00 0.00 C ATOM 227 C LEU A 17 -0.500 -0.877 -1.734 1.00 0.00 C ATOM 228 O LEU A 17 -1.017 -0.953 -2.837 1.00 0.00 O ATOM 229 CB LEU A 17 1.383 -2.402 -2.675 1.00 0.00 C ATOM 230 CG LEU A 17 2.522 -1.726 -3.497 1.00 0.00 C ATOM 231 CD1 LEU A 17 3.034 -2.701 -4.595 1.00 0.00 C ATOM 232 CD2 LEU A 17 2.078 -0.389 -4.153 1.00 0.00 C ATOM 0 H LEU A 17 0.213 -3.274 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 17 1.549 -0.745 -1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.750 -3.353 -2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.556 -2.629 -3.348 1.00 0.00 H new ATOM 0 HG LEU A 17 3.323 -1.492 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.830 -2.221 -5.165 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.419 -3.607 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.213 -2.959 -5.264 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.911 0.036 -4.712 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.244 -0.575 -4.830 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.767 0.311 -3.378 1.00 0.00 H new ATOM 244 N ALA A 18 -1.070 -0.190 -0.714 1.00 0.00 N ATOM 245 CA ALA A 18 -2.341 0.524 -0.900 1.00 0.00 C ATOM 246 C ALA A 18 -2.582 1.491 0.240 1.00 0.00 C ATOM 247 O ALA A 18 -2.833 2.655 -0.030 1.00 0.00 O ATOM 248 CB ALA A 18 -3.577 -0.402 -1.026 1.00 0.00 C ATOM 0 H ALA A 18 -0.674 -0.120 0.224 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.232 1.052 -1.847 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.473 0.204 -1.161 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.452 -1.061 -1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.677 -1.001 -0.121 1.00 0.00 H new ATOM 254 N ALA A 19 -2.495 1.043 1.517 1.00 0.00 N ATOM 255 CA ALA A 19 -2.601 1.985 2.630 1.00 0.00 C ATOM 256 C ALA A 19 -1.702 3.171 2.375 1.00 0.00 C ATOM 257 O ALA A 19 -2.163 4.288 2.555 1.00 0.00 O ATOM 258 CB ALA A 19 -2.192 1.342 3.982 1.00 0.00 C ATOM 0 H ALA A 19 -2.357 0.068 1.784 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.645 2.291 2.696 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.287 2.079 4.779 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.843 0.494 4.193 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.158 1.001 3.925 1.00 0.00 H new ATOM 264 N ARG A 20 -0.440 2.939 1.937 1.00 0.00 N ATOM 265 CA ARG A 20 0.448 4.046 1.592 1.00 0.00 C ATOM 266 C ARG A 20 0.748 4.052 0.112 1.00 0.00 C ATOM 267 O ARG A 20 1.892 4.266 -0.263 1.00 0.00 O ATOM 268 CB ARG A 20 1.749 4.028 2.437 1.00 0.00 C ATOM 269 CG ARG A 20 1.436 4.064 3.955 1.00 0.00 C ATOM 270 CD ARG A 20 2.730 4.269 4.784 1.00 0.00 C ATOM 271 NE ARG A 20 2.430 4.206 6.217 1.00 0.00 N ATOM 272 CZ ARG A 20 1.911 5.198 6.915 1.00 0.00 C ATOM 273 NH1 ARG A 20 1.592 6.365 6.400 1.00 0.00 N ATOM 274 NH2 ARG A 20 1.694 5.013 8.199 1.00 0.00 N ATOM 0 H ARG A 20 -0.032 2.011 1.820 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.072 4.973 1.833 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.324 3.132 2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.370 4.884 2.171 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.733 4.870 4.166 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.953 3.133 4.253 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.462 3.504 4.524 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.177 5.233 4.541 1.00 0.00 H new ATOM 0 HE ARG A 20 2.636 3.336 6.708 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.743 6.543 5.407 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.194 7.093 6.993 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.926 4.119 8.632 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.294 5.764 8.762 1.00 0.00 H new ATOM 288 N ASP A 21 -0.271 3.863 -0.757 1.00 0.00 N ATOM 289 CA ASP A 21 -0.071 4.118 -2.185 1.00 0.00 C ATOM 290 C ASP A 21 -1.319 4.608 -2.897 1.00 0.00 C ATOM 291 O ASP A 21 -1.403 4.403 -4.100 1.00 0.00 O ATOM 292 CB ASP A 21 0.534 2.844 -2.831 1.00 0.00 C ATOM 293 CG ASP A 21 1.298 3.170 -4.092 1.00 0.00 C ATOM 294 OD1 ASP A 21 2.434 3.706 -3.970 1.00 0.00 O ATOM 295 OD2 ASP A 21 0.776 2.898 -5.206 1.00 0.00 O ATOM 0 H ASP A 21 -1.205 3.546 -0.499 1.00 0.00 H new ATOM 0 HA ASP A 21 0.629 4.946 -2.295 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.198 2.354 -2.119 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.264 2.138 -3.060 1.00 0.00 H new ATOM 300 N PHE A 22 -2.281 5.254 -2.185 1.00 0.00 N ATOM 301 CA PHE A 22 -3.508 5.758 -2.815 1.00 0.00 C ATOM 302 C PHE A 22 -3.650 7.273 -2.743 1.00 0.00 C ATOM 303 O PHE A 22 -4.442 7.803 -3.508 1.00 0.00 O ATOM 304 CB PHE A 22 -4.701 5.055 -2.107 1.00 0.00 C ATOM 305 CG PHE A 22 -5.880 4.863 -3.072 1.00 0.00 C ATOM 306 CD1 PHE A 22 -5.931 3.717 -3.875 1.00 0.00 C ATOM 307 CD2 PHE A 22 -6.904 5.813 -3.167 1.00 0.00 C ATOM 308 CE1 PHE A 22 -7.006 3.504 -4.740 1.00 0.00 C ATOM 309 CE2 PHE A 22 -7.975 5.605 -4.038 1.00 0.00 C ATOM 310 CZ PHE A 22 -8.033 4.447 -4.821 1.00 0.00 C ATOM 0 H PHE A 22 -2.221 5.432 -1.182 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.480 5.530 -3.881 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.380 4.087 -1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.021 5.648 -1.250 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.132 2.992 -3.825 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.865 6.709 -2.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.043 2.611 -5.346 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.762 6.341 -4.108 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.869 4.283 -5.485 1.00 0.00 H new ATOM 320 N ILE A 23 -2.905 7.991 -1.859 1.00 0.00 N ATOM 321 CA ILE A 23 -3.019 9.450 -1.728 1.00 0.00 C ATOM 322 C ILE A 23 -1.761 10.009 -1.058 1.00 0.00 C ATOM 323 O ILE A 23 -1.209 10.960 -1.593 1.00 0.00 O ATOM 324 CB ILE A 23 -4.310 9.974 -1.009 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.860 8.953 0.034 1.00 0.00 C ATOM 326 CG2 ILE A 23 -5.423 10.398 -2.022 1.00 0.00 C ATOM 327 CD1 ILE A 23 -6.103 9.462 0.820 1.00 0.00 C ATOM 0 H ILE A 23 -2.220 7.571 -1.230 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.115 9.821 -2.748 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.010 10.868 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.121 8.028 -0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.068 8.711 0.743 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.296 10.753 -1.475 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.047 11.195 -2.663 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.703 9.541 -2.635 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.426 8.696 1.525 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.843 10.370 1.364 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.912 9.677 0.122 1.00 0.00 H new ATOM 339 N ASN A 24 -1.280 9.442 0.085 1.00 0.00 N ATOM 340 CA ASN A 24 -0.059 9.935 0.729 1.00 0.00 C ATOM 341 C ASN A 24 1.037 10.295 -0.257 1.00 0.00 C ATOM 342 O ASN A 24 1.717 11.280 -0.021 1.00 0.00 O ATOM 343 CB ASN A 24 0.558 8.918 1.743 1.00 0.00 C ATOM 344 CG ASN A 24 1.468 7.914 1.068 1.00 0.00 C ATOM 345 OD1 ASN A 24 0.942 7.011 0.214 1.00 0.00 O flip ATOM 346 ND2 ASN A 24 2.665 7.955 1.295 1.00 0.00 N flip ATOM 0 H ASN A 24 -1.722 8.656 0.562 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.397 10.828 1.254 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.120 9.461 2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.244 8.389 2.258 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.037 8.647 1.945 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.294 7.297 0.835 1.00 0.00 H new ATOM 353 N TRP A 25 1.232 9.508 -1.347 1.00 0.00 N ATOM 354 CA TRP A 25 2.308 9.794 -2.300 1.00 0.00 C ATOM 355 C TRP A 25 1.827 10.856 -3.270 1.00 0.00 C ATOM 356 O TRP A 25 2.589 11.745 -3.618 1.00 0.00 O ATOM 357 CB TRP A 25 2.784 8.509 -3.054 1.00 0.00 C ATOM 358 CG TRP A 25 2.373 8.476 -4.506 1.00 0.00 C ATOM 359 CD1 TRP A 25 3.148 8.807 -5.553 1.00 0.00 C ATOM 360 CD2 TRP A 25 1.033 8.072 -5.068 1.00 0.00 C ATOM 361 NE1 TRP A 25 2.476 8.668 -6.659 1.00 0.00 N ATOM 362 CE2 TRP A 25 1.216 8.244 -6.428 1.00 0.00 C ATOM 363 CE3 TRP A 25 -0.180 7.623 -4.544 1.00 0.00 C ATOM 364 CZ2 TRP A 25 0.198 7.996 -7.349 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -1.222 7.411 -5.455 1.00 0.00 C ATOM 366 CH2 TRP A 25 -1.036 7.585 -6.834 1.00 0.00 C ATOM 0 H TRP A 25 0.666 8.691 -1.575 1.00 0.00 H new ATOM 0 HA TRP A 25 3.176 10.162 -1.752 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.870 8.441 -2.990 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.380 7.631 -2.550 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.174 9.138 -5.487 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.855 8.857 -7.587 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.309 7.447 -3.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 0.355 8.116 -8.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -2.191 7.107 -5.087 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.858 7.399 -7.509 1.00 0.00 H new ATOM 377 N LEU A 26 0.551 10.764 -3.715 1.00 0.00 N ATOM 378 CA LEU A 26 0.005 11.733 -4.667 1.00 0.00 C ATOM 379 C LEU A 26 -0.164 13.106 -4.039 1.00 0.00 C ATOM 380 O LEU A 26 -0.427 14.031 -4.792 1.00 0.00 O ATOM 381 CB LEU A 26 -1.233 11.068 -5.353 1.00 0.00 C ATOM 382 CG LEU A 26 -2.088 11.963 -6.295 1.00 0.00 C ATOM 383 CD1 LEU A 26 -2.737 11.096 -7.414 1.00 0.00 C ATOM 384 CD2 LEU A 26 -3.217 12.691 -5.506 1.00 0.00 C ATOM 0 H LEU A 26 -0.103 10.036 -3.429 1.00 0.00 H new ATOM 0 HA LEU A 26 0.693 11.971 -5.478 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.881 10.211 -5.928 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.886 10.681 -4.571 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.425 12.708 -6.736 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.333 11.733 -8.068 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.955 10.609 -7.997 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.378 10.339 -6.962 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.798 13.309 -6.190 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.870 11.953 -5.040 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.774 13.321 -4.735 1.00 0.00 H new ATOM 396 N ILE A 27 0.004 13.295 -2.702 1.00 0.00 N ATOM 397 CA ILE A 27 -0.112 14.634 -2.105 1.00 0.00 C ATOM 398 C ILE A 27 0.466 15.730 -2.984 1.00 0.00 C ATOM 399 O ILE A 27 -0.245 16.696 -3.205 1.00 0.00 O ATOM 400 CB ILE A 27 0.416 14.738 -0.632 1.00 0.00 C ATOM 401 CG1 ILE A 27 1.892 14.241 -0.437 1.00 0.00 C ATOM 402 CG2 ILE A 27 -0.553 14.005 0.342 1.00 0.00 C ATOM 403 CD1 ILE A 27 2.937 15.386 -0.379 1.00 0.00 C ATOM 0 H ILE A 27 0.215 12.549 -2.039 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.188 14.800 -2.044 1.00 0.00 H new ATOM 0 HB ILE A 27 0.439 15.802 -0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.951 13.661 0.484 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.150 13.568 -1.255 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.174 14.085 1.361 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.541 14.462 0.285 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.623 12.954 0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.933 14.963 -0.243 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.908 15.953 -1.310 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.706 16.047 0.456 1.00 0.00 H new ATOM 415 N GLN A 28 1.707 15.615 -3.522 1.00 0.00 N ATOM 416 CA GLN A 28 2.176 16.591 -4.516 1.00 0.00 C ATOM 417 C GLN A 28 2.943 15.925 -5.647 1.00 0.00 C ATOM 418 O GLN A 28 3.739 16.605 -6.279 1.00 0.00 O ATOM 419 CB GLN A 28 3.008 17.752 -3.888 1.00 0.00 C ATOM 420 CG GLN A 28 2.198 18.655 -2.913 1.00 0.00 C ATOM 421 CD GLN A 28 2.775 20.051 -2.828 1.00 0.00 C ATOM 422 OE1 GLN A 28 2.039 21.003 -3.042 1.00 0.00 O ATOM 423 NE2 GLN A 28 4.082 20.217 -2.528 1.00 0.00 N ATOM 0 H GLN A 28 2.375 14.880 -3.289 1.00 0.00 H new ATOM 0 HA GLN A 28 1.275 17.040 -4.935 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.858 17.328 -3.353 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.412 18.371 -4.689 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.161 18.710 -3.245 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.191 18.204 -1.921 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.673 19.404 -2.354 1.00 0.00 H new ATOM 0 HE22 GLN A 28 4.478 21.156 -2.475 1.00 0.00 H new ATOM 432 N THR A 29 2.729 14.620 -5.946 1.00 0.00 N ATOM 433 CA THR A 29 3.394 14.003 -7.093 1.00 0.00 C ATOM 434 C THR A 29 2.532 14.193 -8.321 1.00 0.00 C ATOM 435 O THR A 29 3.101 14.441 -9.373 1.00 0.00 O ATOM 436 CB THR A 29 3.676 12.500 -6.816 1.00 0.00 C ATOM 437 OG1 THR A 29 4.385 12.364 -5.572 1.00 0.00 O ATOM 438 CG2 THR A 29 4.465 11.829 -7.971 1.00 0.00 C ATOM 0 H THR A 29 2.116 13.999 -5.418 1.00 0.00 H new ATOM 0 HA THR A 29 4.358 14.482 -7.265 1.00 0.00 H new ATOM 0 HB THR A 29 2.717 11.986 -6.748 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.763 12.080 -4.870 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.638 10.780 -7.732 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.890 11.901 -8.894 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.422 12.335 -8.100 1.00 0.00 H new ATOM 446 N LYS A 30 1.181 14.083 -8.218 1.00 0.00 N ATOM 447 CA LYS A 30 0.315 14.215 -9.394 1.00 0.00 C ATOM 448 C LYS A 30 -0.699 15.326 -9.187 1.00 0.00 C ATOM 449 O LYS A 30 -1.765 15.248 -9.775 1.00 0.00 O ATOM 450 CB LYS A 30 -0.311 12.805 -9.642 1.00 0.00 C ATOM 451 CG LYS A 30 -0.478 12.347 -11.128 1.00 0.00 C ATOM 452 CD LYS A 30 -1.945 12.409 -11.636 1.00 0.00 C ATOM 453 CE LYS A 30 -2.065 11.804 -13.062 1.00 0.00 C ATOM 454 NZ LYS A 30 -3.472 11.777 -13.532 1.00 0.00 N ATOM 0 H LYS A 30 0.686 13.906 -7.344 1.00 0.00 H new ATOM 0 HA LYS A 30 0.863 14.514 -10.288 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.305 12.067 -9.129 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.293 12.784 -9.170 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.145 12.974 -11.765 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.110 11.326 -11.228 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.595 11.865 -10.950 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.287 13.444 -11.646 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.461 12.388 -13.757 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.662 10.791 -13.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.511 11.367 -14.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.044 11.199 -12.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.849 12.746 -13.556 1.00 0.00 H new ATOM 468 N ILE A 31 -0.376 16.367 -8.374 1.00 0.00 N ATOM 469 CA ILE A 31 -1.254 17.533 -8.207 1.00 0.00 C ATOM 470 C ILE A 31 -0.481 18.780 -8.599 1.00 0.00 C ATOM 471 O ILE A 31 -0.909 19.478 -9.505 1.00 0.00 O ATOM 472 CB ILE A 31 -1.811 17.674 -6.757 1.00 0.00 C ATOM 473 CG1 ILE A 31 -2.566 16.376 -6.338 1.00 0.00 C ATOM 474 CG2 ILE A 31 -2.721 18.934 -6.644 1.00 0.00 C ATOM 475 CD1 ILE A 31 -3.235 16.481 -4.939 1.00 0.00 C ATOM 0 H ILE A 31 0.486 16.413 -7.830 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.122 17.397 -8.853 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.978 17.808 -6.067 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.330 16.151 -7.083 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.866 15.541 -6.337 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.102 19.018 -5.626 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.142 19.824 -6.889 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.557 18.842 -7.337 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.743 15.545 -4.708 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.473 16.676 -4.185 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.959 17.296 -4.942 1.00 0.00 H new ATOM 487 N THR A 32 0.659 19.086 -7.930 1.00 0.00 N ATOM 488 CA THR A 32 1.418 20.292 -8.264 1.00 0.00 C ATOM 489 C THR A 32 1.831 20.281 -9.721 1.00 0.00 C ATOM 490 O THR A 32 2.006 21.361 -10.262 1.00 0.00 O ATOM 491 CB THR A 32 2.647 20.461 -7.319 1.00 0.00 C ATOM 492 OG1 THR A 32 2.214 20.746 -5.973 1.00 0.00 O ATOM 493 CG2 THR A 32 3.561 21.643 -7.739 1.00 0.00 C ATOM 0 H THR A 32 1.056 18.524 -7.177 1.00 0.00 H new ATOM 0 HA THR A 32 0.770 21.155 -8.111 1.00 0.00 H new ATOM 0 HB THR A 32 3.198 19.523 -7.381 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.987 21.004 -5.428 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.401 21.717 -7.048 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.935 21.473 -8.749 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.990 22.571 -7.715 1.00 0.00 H new ATOM 501 N ASP A 33 1.983 19.101 -10.374 1.00 0.00 N ATOM 502 CA ASP A 33 2.350 19.065 -11.792 1.00 0.00 C ATOM 503 C ASP A 33 3.777 19.533 -11.913 1.00 0.00 C ATOM 504 O ASP A 33 4.076 20.511 -12.579 1.00 0.00 O ATOM 505 CB ASP A 33 1.360 19.853 -12.699 1.00 0.00 C ATOM 506 CG ASP A 33 1.560 19.599 -14.174 1.00 0.00 C ATOM 507 OD1 ASP A 33 2.627 19.055 -14.565 1.00 0.00 O ATOM 508 OD2 ASP A 33 0.639 19.950 -14.960 1.00 0.00 O ATOM 0 H ASP A 33 1.858 18.185 -9.942 1.00 0.00 H new ATOM 0 HA ASP A 33 2.276 18.043 -12.163 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.339 19.584 -12.428 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.472 20.920 -12.504 1.00 0.00 H new TER 513 ASP A 33