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 Single : A 1 HIS : no HD1:sc= -1.8! K(o=-1.8!,f=0.18) USER MOD Single : A 1 HIS N :NH3+ -122:sc= -0.249 (180deg=-1.97!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 4:sc= 0.00737 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.192 K(o=-0.19,f=-2.5!) USER MOD Single : A 12 THR OG1 : rot -170:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 24 ASN : amide:sc= -0.166 K(o=-0.17,f=-1.7!) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 29 THR OG1 : rot -46:sc= 1.37 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0604 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -4.245 -14.098 -14.488 1.00 0.00 N ATOM 2 CA HIS A 1 -2.905 -14.649 -14.592 1.00 0.00 C ATOM 3 C HIS A 1 -2.441 -15.019 -13.200 1.00 0.00 C ATOM 4 O HIS A 1 -2.277 -14.110 -12.401 1.00 0.00 O ATOM 5 CB HIS A 1 -1.942 -13.601 -15.212 1.00 0.00 C ATOM 6 CG HIS A 1 -2.172 -13.368 -16.687 1.00 0.00 C ATOM 7 ND1 HIS A 1 -1.202 -13.085 -17.528 1.00 0.00 N ATOM 8 CD2 HIS A 1 -3.350 -13.409 -17.345 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.684 -12.943 -18.722 1.00 0.00 C ATOM 10 NE2 HIS A 1 -2.926 -13.116 -18.687 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.897 -14.658 -15.073 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.557 -14.128 -13.496 1.00 0.00 H new ATOM 0 H3 HIS A 1 -4.242 -13.112 -14.820 1.00 0.00 H new ATOM 0 HA HIS A 1 -2.910 -15.529 -15.235 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.056 -12.656 -14.681 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -0.914 -13.930 -15.060 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -4.342 -13.608 -16.966 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.108 -12.712 -19.606 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -3.546 -13.057 -19.495 1.00 0.00 H new ATOM 18 N ALA A 2 -2.218 -16.320 -12.891 1.00 0.00 N ATOM 19 CA ALA A 2 -1.700 -16.701 -11.577 1.00 0.00 C ATOM 20 C ALA A 2 -2.589 -16.177 -10.472 1.00 0.00 C ATOM 21 O ALA A 2 -2.169 -15.287 -9.749 1.00 0.00 O ATOM 22 CB ALA A 2 -0.226 -16.235 -11.441 1.00 0.00 C ATOM 0 H ALA A 2 -2.388 -17.100 -13.526 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.709 -17.787 -11.482 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.157 -16.520 -10.461 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.377 -16.705 -12.217 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.176 -15.152 -11.549 1.00 0.00 H new ATOM 28 N ASP A 3 -3.819 -16.726 -10.342 1.00 0.00 N ATOM 29 CA ASP A 3 -4.741 -16.305 -9.285 1.00 0.00 C ATOM 30 C ASP A 3 -4.950 -17.444 -8.311 1.00 0.00 C ATOM 31 O ASP A 3 -4.564 -18.560 -8.620 1.00 0.00 O ATOM 32 CB ASP A 3 -6.101 -15.903 -9.915 1.00 0.00 C ATOM 33 CG ASP A 3 -5.984 -14.727 -10.850 1.00 0.00 C ATOM 34 OD1 ASP A 3 -4.844 -14.352 -11.231 1.00 0.00 O ATOM 35 OD2 ASP A 3 -7.050 -14.159 -11.214 1.00 0.00 O ATOM 0 H ASP A 3 -4.185 -17.455 -10.955 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.320 -15.450 -8.755 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.511 -16.754 -10.458 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.807 -15.662 -9.121 1.00 0.00 H new ATOM 40 N GLY A 4 -5.564 -17.183 -7.132 1.00 0.00 N ATOM 41 CA GLY A 4 -5.840 -18.261 -6.185 1.00 0.00 C ATOM 42 C GLY A 4 -6.557 -17.736 -4.964 1.00 0.00 C ATOM 43 O GLY A 4 -6.561 -16.532 -4.770 1.00 0.00 O ATOM 0 H GLY A 4 -5.866 -16.257 -6.830 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.448 -19.027 -6.667 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.906 -18.736 -5.887 1.00 0.00 H new ATOM 47 N SER A 5 -7.167 -18.608 -4.129 1.00 0.00 N ATOM 48 CA SER A 5 -7.919 -18.098 -2.985 1.00 0.00 C ATOM 49 C SER A 5 -6.967 -17.439 -2.010 1.00 0.00 C ATOM 50 O SER A 5 -7.041 -16.229 -1.854 1.00 0.00 O ATOM 51 CB SER A 5 -8.782 -19.196 -2.303 1.00 0.00 C ATOM 52 OG SER A 5 -9.412 -18.685 -1.119 1.00 0.00 O ATOM 0 H SER A 5 -7.151 -19.623 -4.226 1.00 0.00 H new ATOM 0 HA SER A 5 -8.627 -17.352 -3.346 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.541 -19.553 -2.999 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.156 -20.051 -2.047 1.00 0.00 H new ATOM 0 HG SER A 5 -9.952 -19.390 -0.705 1.00 0.00 H new ATOM 58 N PHE A 6 -6.066 -18.207 -1.353 1.00 0.00 N ATOM 59 CA PHE A 6 -5.121 -17.620 -0.399 1.00 0.00 C ATOM 60 C PHE A 6 -3.822 -17.253 -1.081 1.00 0.00 C ATOM 61 O PHE A 6 -3.199 -16.297 -0.649 1.00 0.00 O ATOM 62 CB PHE A 6 -4.854 -18.571 0.796 1.00 0.00 C ATOM 63 CG PHE A 6 -4.112 -19.839 0.349 1.00 0.00 C ATOM 64 CD1 PHE A 6 -2.722 -19.815 0.192 1.00 0.00 C ATOM 65 CD2 PHE A 6 -4.811 -21.025 0.094 1.00 0.00 C ATOM 66 CE1 PHE A 6 -2.043 -20.950 -0.253 1.00 0.00 C ATOM 67 CE2 PHE A 6 -4.132 -22.162 -0.348 1.00 0.00 C ATOM 68 CZ PHE A 6 -2.747 -22.125 -0.526 1.00 0.00 C ATOM 0 H PHE A 6 -5.981 -19.217 -1.469 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.577 -16.710 -0.008 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.266 -18.051 1.552 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.800 -18.847 1.262 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.172 -18.913 0.416 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.881 -21.060 0.240 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.972 -20.920 -0.386 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.678 -23.071 -0.552 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.222 -23.002 -0.874 1.00 0.00 H new ATOM 78 N SER A 7 -3.375 -17.967 -2.143 1.00 0.00 N ATOM 79 CA SER A 7 -2.151 -17.556 -2.827 1.00 0.00 C ATOM 80 C SER A 7 -2.253 -16.111 -3.258 1.00 0.00 C ATOM 81 O SER A 7 -1.240 -15.429 -3.225 1.00 0.00 O ATOM 82 CB SER A 7 -1.849 -18.429 -4.073 1.00 0.00 C ATOM 83 OG SER A 7 -1.618 -19.797 -3.696 1.00 0.00 O ATOM 0 H SER A 7 -3.831 -18.796 -2.524 1.00 0.00 H new ATOM 0 HA SER A 7 -1.336 -17.685 -2.115 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.685 -18.376 -4.771 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.974 -18.038 -4.593 1.00 0.00 H new ATOM 0 HG SER A 7 -1.767 -19.901 -2.733 1.00 0.00 H new ATOM 89 N ASP A 8 -3.445 -15.598 -3.642 1.00 0.00 N ATOM 90 CA ASP A 8 -3.549 -14.166 -3.922 1.00 0.00 C ATOM 91 C ASP A 8 -3.122 -13.381 -2.700 1.00 0.00 C ATOM 92 O ASP A 8 -2.376 -12.427 -2.845 1.00 0.00 O ATOM 93 CB ASP A 8 -4.989 -13.742 -4.310 1.00 0.00 C ATOM 94 CG ASP A 8 -5.036 -12.255 -4.558 1.00 0.00 C ATOM 95 OD1 ASP A 8 -4.569 -11.821 -5.646 1.00 0.00 O ATOM 96 OD2 ASP A 8 -5.532 -11.512 -3.669 1.00 0.00 O ATOM 0 H ASP A 8 -4.306 -16.133 -3.758 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.897 -13.954 -4.770 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.307 -14.279 -5.204 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.683 -14.009 -3.513 1.00 0.00 H new ATOM 101 N GLU A 9 -3.576 -13.776 -1.486 1.00 0.00 N ATOM 102 CA GLU A 9 -3.176 -13.063 -0.273 1.00 0.00 C ATOM 103 C GLU A 9 -1.705 -13.220 0.062 1.00 0.00 C ATOM 104 O GLU A 9 -1.278 -12.587 1.015 1.00 0.00 O ATOM 105 CB GLU A 9 -4.025 -13.471 0.967 1.00 0.00 C ATOM 106 CG GLU A 9 -5.515 -13.062 0.817 1.00 0.00 C ATOM 107 CD GLU A 9 -6.344 -13.445 2.018 1.00 0.00 C ATOM 108 OE1 GLU A 9 -5.785 -13.996 3.006 1.00 0.00 O ATOM 109 OE2 GLU A 9 -7.578 -13.190 1.979 1.00 0.00 O ATOM 0 H GLU A 9 -4.203 -14.566 -1.333 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.362 -12.014 -0.504 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.959 -14.549 1.112 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.610 -13.003 1.860 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.579 -11.985 0.664 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.930 -13.535 -0.073 1.00 0.00 H new ATOM 116 N MET A 10 -0.887 -14.010 -0.670 1.00 0.00 N ATOM 117 CA MET A 10 0.551 -14.035 -0.395 1.00 0.00 C ATOM 118 C MET A 10 1.087 -12.617 -0.350 1.00 0.00 C ATOM 119 O MET A 10 1.859 -12.308 0.543 1.00 0.00 O ATOM 120 CB MET A 10 1.319 -14.839 -1.487 1.00 0.00 C ATOM 121 CG MET A 10 2.829 -15.046 -1.167 1.00 0.00 C ATOM 122 SD MET A 10 3.216 -16.770 -0.704 1.00 0.00 S ATOM 123 CE MET A 10 2.297 -16.994 0.850 1.00 0.00 C ATOM 0 H MET A 10 -1.193 -14.617 -1.430 1.00 0.00 H new ATOM 0 HA MET A 10 0.703 -14.524 0.567 1.00 0.00 H new ATOM 0 HB2 MET A 10 0.846 -15.813 -1.608 1.00 0.00 H new ATOM 0 HB3 MET A 10 1.227 -14.319 -2.440 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.423 -14.765 -2.036 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.119 -14.381 -0.354 1.00 0.00 H new ATOM 0 HE1 MET A 10 2.457 -18.005 1.225 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.649 -16.273 1.588 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.233 -16.838 0.669 1.00 0.00 H new ATOM 133 N ASN A 11 0.684 -11.738 -1.301 1.00 0.00 N ATOM 134 CA ASN A 11 1.203 -10.367 -1.325 1.00 0.00 C ATOM 135 C ASN A 11 0.477 -9.418 -0.389 1.00 0.00 C ATOM 136 O ASN A 11 0.753 -8.230 -0.462 1.00 0.00 O ATOM 137 CB ASN A 11 1.178 -9.828 -2.783 1.00 0.00 C ATOM 138 CG ASN A 11 1.955 -10.709 -3.735 1.00 0.00 C ATOM 139 OD1 ASN A 11 2.547 -11.689 -3.310 1.00 0.00 O ATOM 140 ND2 ASN A 11 1.970 -10.375 -5.044 1.00 0.00 N ATOM 0 H ASN A 11 0.017 -11.956 -2.041 1.00 0.00 H new ATOM 0 HA ASN A 11 2.228 -10.412 -0.957 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.145 -9.753 -3.122 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.594 -8.821 -2.803 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.487 -10.948 -5.711 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.464 -9.549 -5.366 1.00 0.00 H new ATOM 147 N THR A 12 -0.428 -9.881 0.505 1.00 0.00 N ATOM 148 CA THR A 12 -1.046 -8.977 1.475 1.00 0.00 C ATOM 149 C THR A 12 0.011 -8.320 2.336 1.00 0.00 C ATOM 150 O THR A 12 -0.226 -7.212 2.791 1.00 0.00 O ATOM 151 CB THR A 12 -2.055 -9.746 2.374 1.00 0.00 C ATOM 152 OG1 THR A 12 -3.016 -10.425 1.550 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.797 -8.831 3.385 1.00 0.00 C ATOM 0 H THR A 12 -0.734 -10.852 0.567 1.00 0.00 H new ATOM 0 HA THR A 12 -1.583 -8.205 0.924 1.00 0.00 H new ATOM 0 HB THR A 12 -1.474 -10.459 2.958 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.738 -10.776 2.112 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.485 -9.430 3.981 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.072 -8.351 4.042 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.356 -8.068 2.843 1.00 0.00 H new ATOM 161 N ILE A 13 1.183 -8.962 2.558 1.00 0.00 N ATOM 162 CA ILE A 13 2.249 -8.319 3.330 1.00 0.00 C ATOM 163 C ILE A 13 2.385 -6.880 2.878 1.00 0.00 C ATOM 164 O ILE A 13 2.404 -5.986 3.711 1.00 0.00 O ATOM 165 CB ILE A 13 3.646 -9.008 3.182 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.672 -10.525 3.566 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.729 -8.212 3.973 1.00 0.00 C ATOM 168 CD1 ILE A 13 3.063 -10.849 4.957 1.00 0.00 C ATOM 0 H ILE A 13 1.402 -9.899 2.220 1.00 0.00 H new ATOM 0 HA ILE A 13 1.959 -8.400 4.378 1.00 0.00 H new ATOM 0 HB ILE A 13 3.875 -8.985 2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.130 -11.088 2.806 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.704 -10.874 3.545 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.696 -8.703 3.861 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.791 -7.196 3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.459 -8.180 5.028 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.123 -11.922 5.140 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.618 -10.318 5.730 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.019 -10.535 4.979 1.00 0.00 H new ATOM 180 N LEU A 14 2.475 -6.650 1.550 1.00 0.00 N ATOM 181 CA LEU A 14 2.648 -5.288 1.053 1.00 0.00 C ATOM 182 C LEU A 14 1.398 -4.482 1.319 1.00 0.00 C ATOM 183 O LEU A 14 1.530 -3.323 1.674 1.00 0.00 O ATOM 184 CB LEU A 14 2.966 -5.269 -0.469 1.00 0.00 C ATOM 185 CG LEU A 14 4.354 -5.906 -0.802 1.00 0.00 C ATOM 186 CD1 LEU A 14 4.394 -6.382 -2.280 1.00 0.00 C ATOM 187 CD2 LEU A 14 5.525 -4.914 -0.543 1.00 0.00 C ATOM 0 H LEU A 14 2.431 -7.372 0.831 1.00 0.00 H new ATOM 0 HA LEU A 14 3.494 -4.846 1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.185 -5.807 -1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.948 -4.240 -0.827 1.00 0.00 H new ATOM 0 HG LEU A 14 4.481 -6.762 -0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.368 -6.823 -2.494 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.615 -7.126 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.228 -5.531 -2.941 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.471 -5.397 -0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.397 -4.029 -1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.528 -4.620 0.507 1.00 0.00 H new ATOM 199 N ASP A 15 0.180 -5.049 1.157 1.00 0.00 N ATOM 200 CA ASP A 15 -1.035 -4.254 1.348 1.00 0.00 C ATOM 201 C ASP A 15 -1.009 -3.421 2.612 1.00 0.00 C ATOM 202 O ASP A 15 -1.465 -2.290 2.559 1.00 0.00 O ATOM 203 CB ASP A 15 -2.308 -5.139 1.391 1.00 0.00 C ATOM 204 CG ASP A 15 -3.545 -4.277 1.423 1.00 0.00 C ATOM 205 OD1 ASP A 15 -4.049 -3.919 0.324 1.00 0.00 O ATOM 206 OD2 ASP A 15 -4.019 -3.949 2.544 1.00 0.00 O ATOM 0 H ASP A 15 0.023 -6.024 0.902 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.066 -3.590 0.484 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.334 -5.792 0.519 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.282 -5.782 2.270 1.00 0.00 H new ATOM 211 N ASN A 16 -0.499 -3.939 3.755 1.00 0.00 N ATOM 212 CA ASN A 16 -0.518 -3.146 4.988 1.00 0.00 C ATOM 213 C ASN A 16 0.351 -1.918 4.802 1.00 0.00 C ATOM 214 O ASN A 16 -0.179 -0.819 4.723 1.00 0.00 O ATOM 215 CB ASN A 16 -0.081 -3.938 6.258 1.00 0.00 C ATOM 216 CG ASN A 16 -1.224 -4.660 6.939 1.00 0.00 C ATOM 217 OD1 ASN A 16 -1.424 -4.451 8.126 1.00 0.00 O ATOM 218 ND2 ASN A 16 -1.995 -5.516 6.233 1.00 0.00 N ATOM 0 H ASN A 16 -0.086 -4.868 3.841 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.555 -2.860 5.166 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.683 -4.664 5.979 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.378 -3.249 6.967 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.765 -6.005 6.690 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.807 -5.673 5.243 1.00 0.00 H new ATOM 225 N LEU A 17 1.692 -2.078 4.739 1.00 0.00 N ATOM 226 CA LEU A 17 2.568 -0.910 4.605 1.00 0.00 C ATOM 227 C LEU A 17 2.198 -0.062 3.407 1.00 0.00 C ATOM 228 O LEU A 17 2.361 1.148 3.470 1.00 0.00 O ATOM 229 CB LEU A 17 4.073 -1.323 4.586 1.00 0.00 C ATOM 230 CG LEU A 17 4.497 -2.197 3.362 1.00 0.00 C ATOM 231 CD1 LEU A 17 4.983 -1.340 2.155 1.00 0.00 C ATOM 232 CD2 LEU A 17 5.609 -3.209 3.765 1.00 0.00 C ATOM 0 H LEU A 17 2.172 -2.977 4.778 1.00 0.00 H new ATOM 0 HA LEU A 17 2.416 -0.289 5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.683 -0.420 4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.296 -1.871 5.501 1.00 0.00 H new ATOM 0 HG LEU A 17 3.606 -2.739 3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.265 -1.997 1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.179 -0.678 1.832 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.845 -0.744 2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.889 -3.807 2.898 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.481 -2.666 4.128 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.237 -3.864 4.552 1.00 0.00 H new ATOM 244 N ALA A 18 1.698 -0.673 2.309 1.00 0.00 N ATOM 245 CA ALA A 18 1.367 0.094 1.111 1.00 0.00 C ATOM 246 C ALA A 18 0.144 0.950 1.351 1.00 0.00 C ATOM 247 O ALA A 18 0.118 2.082 0.896 1.00 0.00 O ATOM 248 CB ALA A 18 1.112 -0.846 -0.094 1.00 0.00 C ATOM 0 H ALA A 18 1.522 -1.675 2.238 1.00 0.00 H new ATOM 0 HA ALA A 18 2.216 0.737 0.882 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.867 -0.251 -0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.007 -1.435 -0.292 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.281 -1.514 0.135 1.00 0.00 H new ATOM 254 N ALA A 19 -0.878 0.434 2.072 1.00 0.00 N ATOM 255 CA ALA A 19 -2.050 1.257 2.364 1.00 0.00 C ATOM 256 C ALA A 19 -1.602 2.572 2.958 1.00 0.00 C ATOM 257 O ALA A 19 -2.104 3.609 2.549 1.00 0.00 O ATOM 258 CB ALA A 19 -3.010 0.565 3.369 1.00 0.00 C ATOM 0 H ALA A 19 -0.908 -0.515 2.446 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.585 1.411 1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.867 1.212 3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.354 -0.381 2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.484 0.378 4.305 1.00 0.00 H new ATOM 264 N ARG A 20 -0.650 2.537 3.921 1.00 0.00 N ATOM 265 CA ARG A 20 -0.183 3.774 4.541 1.00 0.00 C ATOM 266 C ARG A 20 0.751 4.521 3.621 1.00 0.00 C ATOM 267 O ARG A 20 0.753 5.740 3.674 1.00 0.00 O ATOM 268 CB ARG A 20 0.504 3.520 5.910 1.00 0.00 C ATOM 269 CG ARG A 20 -0.385 2.723 6.911 1.00 0.00 C ATOM 270 CD ARG A 20 -1.832 3.281 7.033 1.00 0.00 C ATOM 271 NE ARG A 20 -2.584 2.680 8.132 1.00 0.00 N ATOM 272 CZ ARG A 20 -3.836 2.986 8.407 1.00 0.00 C ATOM 273 NH1 ARG A 20 -4.525 3.861 7.711 1.00 0.00 N ATOM 274 NH2 ARG A 20 -4.424 2.392 9.420 1.00 0.00 N ATOM 0 H ARG A 20 -0.209 1.686 4.269 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.066 4.387 4.722 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.433 2.974 5.746 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.772 4.477 6.357 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.431 1.681 6.594 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.086 2.737 7.894 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.788 4.361 7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.363 3.106 6.098 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.116 1.988 8.717 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.093 4.337 6.919 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.492 4.065 7.962 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.912 1.708 9.977 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.393 2.615 9.650 1.00 0.00 H new ATOM 288 N ASP A 21 1.547 3.841 2.763 1.00 0.00 N ATOM 289 CA ASP A 21 2.386 4.585 1.826 1.00 0.00 C ATOM 290 C ASP A 21 1.551 5.618 1.103 1.00 0.00 C ATOM 291 O ASP A 21 2.025 6.731 0.941 1.00 0.00 O ATOM 292 CB ASP A 21 3.046 3.670 0.762 1.00 0.00 C ATOM 293 CG ASP A 21 3.937 4.480 -0.145 1.00 0.00 C ATOM 294 OD1 ASP A 21 5.083 4.795 0.274 1.00 0.00 O ATOM 295 OD2 ASP A 21 3.499 4.811 -1.281 1.00 0.00 O ATOM 0 H ASP A 21 1.619 2.825 2.707 1.00 0.00 H new ATOM 0 HA ASP A 21 3.175 5.053 2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.628 2.891 1.254 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.276 3.170 0.175 1.00 0.00 H new ATOM 300 N PHE A 22 0.315 5.267 0.667 1.00 0.00 N ATOM 301 CA PHE A 22 -0.494 6.214 -0.099 1.00 0.00 C ATOM 302 C PHE A 22 -1.271 7.123 0.830 1.00 0.00 C ATOM 303 O PHE A 22 -1.195 8.332 0.688 1.00 0.00 O ATOM 304 CB PHE A 22 -1.492 5.512 -1.062 1.00 0.00 C ATOM 305 CG PHE A 22 -0.902 4.210 -1.618 1.00 0.00 C ATOM 306 CD1 PHE A 22 0.312 4.225 -2.316 1.00 0.00 C ATOM 307 CD2 PHE A 22 -1.566 2.990 -1.425 1.00 0.00 C ATOM 308 CE1 PHE A 22 0.839 3.042 -2.839 1.00 0.00 C ATOM 309 CE2 PHE A 22 -1.046 1.810 -1.959 1.00 0.00 C ATOM 310 CZ PHE A 22 0.145 1.840 -2.690 1.00 0.00 C ATOM 0 H PHE A 22 -0.122 4.360 0.832 1.00 0.00 H new ATOM 0 HA PHE A 22 0.206 6.794 -0.701 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.421 5.297 -0.534 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.741 6.182 -1.885 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.843 5.156 -2.451 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.486 2.963 -0.859 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.785 3.057 -3.360 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.564 0.874 -1.807 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.528 0.935 -3.139 1.00 0.00 H new ATOM 320 N ILE A 23 -2.038 6.564 1.793 1.00 0.00 N ATOM 321 CA ILE A 23 -2.850 7.413 2.669 1.00 0.00 C ATOM 322 C ILE A 23 -1.972 8.449 3.333 1.00 0.00 C ATOM 323 O ILE A 23 -2.350 9.611 3.348 1.00 0.00 O ATOM 324 CB ILE A 23 -3.635 6.572 3.727 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.878 5.869 3.098 1.00 0.00 C ATOM 326 CG2 ILE A 23 -4.011 7.387 4.997 1.00 0.00 C ATOM 327 CD1 ILE A 23 -6.106 6.798 2.878 1.00 0.00 C ATOM 0 H ILE A 23 -2.107 5.563 1.974 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.595 7.922 2.058 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.951 5.792 4.063 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.589 5.438 2.139 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.176 5.042 3.742 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -4.554 6.747 5.692 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.103 7.755 5.475 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.640 8.231 4.715 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.922 6.225 2.438 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.427 7.209 3.835 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.831 7.612 2.207 1.00 0.00 H new ATOM 339 N ASN A 24 -0.800 8.052 3.880 1.00 0.00 N ATOM 340 CA ASN A 24 0.063 9.017 4.564 1.00 0.00 C ATOM 341 C ASN A 24 0.918 9.818 3.598 1.00 0.00 C ATOM 342 O ASN A 24 1.699 10.613 4.093 1.00 0.00 O ATOM 343 CB ASN A 24 0.916 8.333 5.684 1.00 0.00 C ATOM 344 CG ASN A 24 0.872 9.001 7.043 1.00 0.00 C ATOM 345 OD1 ASN A 24 -0.088 9.688 7.356 1.00 0.00 O ATOM 346 ND2 ASN A 24 1.893 8.795 7.907 1.00 0.00 N ATOM 0 H ASN A 24 -0.445 7.096 3.859 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.593 9.736 5.054 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.578 7.303 5.795 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.954 8.294 5.352 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.868 9.216 8.836 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.687 8.218 7.630 1.00 0.00 H new ATOM 353 N TRP A 25 0.793 9.657 2.255 1.00 0.00 N ATOM 354 CA TRP A 25 1.445 10.558 1.295 1.00 0.00 C ATOM 355 C TRP A 25 0.565 11.769 1.056 1.00 0.00 C ATOM 356 O TRP A 25 1.094 12.869 1.016 1.00 0.00 O ATOM 357 CB TRP A 25 1.765 9.873 -0.073 1.00 0.00 C ATOM 358 CG TRP A 25 1.457 10.743 -1.268 1.00 0.00 C ATOM 359 CD1 TRP A 25 2.110 11.850 -1.659 1.00 0.00 C ATOM 360 CD2 TRP A 25 0.338 10.525 -2.257 1.00 0.00 C ATOM 361 NE1 TRP A 25 1.553 12.328 -2.742 1.00 0.00 N ATOM 362 CE2 TRP A 25 0.505 11.576 -3.138 1.00 0.00 C ATOM 363 CE3 TRP A 25 -0.681 9.587 -2.419 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -0.329 11.745 -4.245 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -1.517 9.732 -3.534 1.00 0.00 C ATOM 366 CH2 TRP A 25 -1.342 10.796 -4.434 1.00 0.00 C ATOM 0 H TRP A 25 0.247 8.912 1.823 1.00 0.00 H new ATOM 0 HA TRP A 25 2.398 10.852 1.736 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.820 9.599 -0.095 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.193 8.948 -0.150 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.964 12.280 -1.156 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.872 13.166 -3.228 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.820 8.781 -1.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.199 12.572 -4.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -2.307 9.016 -3.704 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -2.000 10.884 -5.286 1.00 0.00 H new ATOM 377 N LEU A 26 -0.763 11.582 0.871 1.00 0.00 N ATOM 378 CA LEU A 26 -1.646 12.717 0.593 1.00 0.00 C ATOM 379 C LEU A 26 -1.327 13.868 1.529 1.00 0.00 C ATOM 380 O LEU A 26 -1.251 14.999 1.076 1.00 0.00 O ATOM 381 CB LEU A 26 -3.155 12.359 0.735 1.00 0.00 C ATOM 382 CG LEU A 26 -3.702 11.298 -0.275 1.00 0.00 C ATOM 383 CD1 LEU A 26 -5.189 10.981 0.054 1.00 0.00 C ATOM 384 CD2 LEU A 26 -3.585 11.760 -1.757 1.00 0.00 C ATOM 0 H LEU A 26 -1.229 10.675 0.910 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.466 13.001 -0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.328 11.992 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.738 13.273 0.623 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.087 10.405 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.568 10.241 -0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.261 10.586 1.068 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.781 11.893 -0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.980 10.984 -2.412 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.155 12.678 -1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.538 11.942 -2.000 1.00 0.00 H new ATOM 396 N ILE A 27 -1.135 13.590 2.840 1.00 0.00 N ATOM 397 CA ILE A 27 -0.857 14.666 3.795 1.00 0.00 C ATOM 398 C ILE A 27 0.482 15.331 3.541 1.00 0.00 C ATOM 399 O ILE A 27 0.559 16.531 3.759 1.00 0.00 O ATOM 400 CB ILE A 27 -0.994 14.215 5.287 1.00 0.00 C ATOM 401 CG1 ILE A 27 0.087 13.179 5.731 1.00 0.00 C ATOM 402 CG2 ILE A 27 -2.429 13.673 5.563 1.00 0.00 C ATOM 403 CD1 ILE A 27 1.348 13.839 6.350 1.00 0.00 C ATOM 0 H ILE A 27 -1.168 12.654 3.244 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.632 15.413 3.623 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.821 15.105 5.893 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.351 12.495 6.458 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.384 12.581 4.869 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.507 13.364 6.605 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.159 14.457 5.362 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.626 12.819 4.915 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.060 13.065 6.637 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.809 14.502 5.617 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.062 14.414 7.231 1.00 0.00 H new ATOM 415 N GLN A 28 1.537 14.605 3.087 1.00 0.00 N ATOM 416 CA GLN A 28 2.861 15.214 2.883 1.00 0.00 C ATOM 417 C GLN A 28 3.127 15.469 1.413 1.00 0.00 C ATOM 418 O GLN A 28 4.253 15.295 0.969 1.00 0.00 O ATOM 419 CB GLN A 28 4.018 14.372 3.510 1.00 0.00 C ATOM 420 CG GLN A 28 4.088 12.932 2.937 1.00 0.00 C ATOM 421 CD GLN A 28 5.402 12.236 3.202 1.00 0.00 C ATOM 422 OE1 GLN A 28 6.142 12.659 4.075 1.00 0.00 O ATOM 423 NE2 GLN A 28 5.711 11.150 2.457 1.00 0.00 N ATOM 0 H GLN A 28 1.490 13.612 2.860 1.00 0.00 H new ATOM 0 HA GLN A 28 2.841 16.170 3.407 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.967 14.877 3.331 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.882 14.323 4.590 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.280 12.340 3.367 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.918 12.970 1.861 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.066 10.826 1.736 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.588 10.655 2.616 1.00 0.00 H new ATOM 432 N THR A 29 2.118 15.889 0.618 1.00 0.00 N ATOM 433 CA THR A 29 2.363 16.118 -0.806 1.00 0.00 C ATOM 434 C THR A 29 3.024 17.466 -0.982 1.00 0.00 C ATOM 435 O THR A 29 4.117 17.525 -1.522 1.00 0.00 O ATOM 436 CB THR A 29 1.048 15.989 -1.626 1.00 0.00 C ATOM 437 OG1 THR A 29 0.612 14.619 -1.596 1.00 0.00 O ATOM 438 CG2 THR A 29 1.248 16.392 -3.110 1.00 0.00 C ATOM 0 H THR A 29 1.164 16.068 0.931 1.00 0.00 H new ATOM 0 HA THR A 29 3.038 15.354 -1.192 1.00 0.00 H new ATOM 0 HB THR A 29 0.312 16.657 -1.178 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.373 14.029 -1.778 1.00 0.00 H new ATOM 0 HG21 THR A 29 0.305 16.287 -3.646 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.582 17.428 -3.164 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.998 15.745 -3.565 1.00 0.00 H new ATOM 446 N LYS A 30 2.364 18.559 -0.537 1.00 0.00 N ATOM 447 CA LYS A 30 2.918 19.896 -0.752 1.00 0.00 C ATOM 448 C LYS A 30 4.005 20.214 0.253 1.00 0.00 C ATOM 449 O LYS A 30 4.827 21.063 -0.058 1.00 0.00 O ATOM 450 CB LYS A 30 1.764 20.940 -0.737 1.00 0.00 C ATOM 451 CG LYS A 30 2.188 22.413 -1.008 1.00 0.00 C ATOM 452 CD LYS A 30 2.999 22.660 -2.316 1.00 0.00 C ATOM 453 CE LYS A 30 2.328 22.151 -3.625 1.00 0.00 C ATOM 454 NZ LYS A 30 0.999 22.750 -3.878 1.00 0.00 N ATOM 0 H LYS A 30 1.473 18.536 -0.041 1.00 0.00 H new ATOM 0 HA LYS A 30 3.398 19.935 -1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.025 20.650 -1.484 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.270 20.895 0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.289 23.029 -1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.783 22.760 -0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.181 23.730 -2.414 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.972 22.179 -2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.983 22.370 -4.468 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.225 21.067 -3.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.609 22.368 -4.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.359 22.521 -3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.093 23.783 -3.958 1.00 0.00 H new ATOM 468 N ILE A 31 4.064 19.577 1.448 1.00 0.00 N ATOM 469 CA ILE A 31 5.119 19.933 2.401 1.00 0.00 C ATOM 470 C ILE A 31 6.477 19.754 1.750 1.00 0.00 C ATOM 471 O ILE A 31 7.327 20.607 1.952 1.00 0.00 O ATOM 472 CB ILE A 31 5.033 19.157 3.759 1.00 0.00 C ATOM 473 CG1 ILE A 31 5.866 19.824 4.900 1.00 0.00 C ATOM 474 CG2 ILE A 31 5.493 17.683 3.598 1.00 0.00 C ATOM 475 CD1 ILE A 31 5.181 21.068 5.527 1.00 0.00 C ATOM 0 H ILE A 31 3.421 18.848 1.757 1.00 0.00 H new ATOM 0 HA ILE A 31 4.971 20.981 2.661 1.00 0.00 H new ATOM 0 HB ILE A 31 3.982 19.189 4.045 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.049 19.088 5.683 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.839 20.117 4.504 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.421 17.172 4.558 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.855 17.180 2.871 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.526 17.660 3.251 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.818 21.477 6.311 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.023 21.823 4.757 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.221 20.778 5.954 1.00 0.00 H new ATOM 487 N THR A 32 6.700 18.664 0.971 1.00 0.00 N ATOM 488 CA THR A 32 8.006 18.419 0.354 1.00 0.00 C ATOM 489 C THR A 32 7.956 18.790 -1.112 1.00 0.00 C ATOM 490 O THR A 32 8.789 19.576 -1.537 1.00 0.00 O ATOM 491 CB THR A 32 8.422 16.932 0.532 1.00 0.00 C ATOM 492 OG1 THR A 32 8.370 16.625 1.936 1.00 0.00 O ATOM 493 CG2 THR A 32 9.854 16.675 -0.016 1.00 0.00 C ATOM 0 H THR A 32 5.995 17.956 0.764 1.00 0.00 H new ATOM 0 HA THR A 32 8.754 19.039 0.848 1.00 0.00 H new ATOM 0 HB THR A 32 7.740 16.294 -0.030 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.627 15.690 2.076 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.114 15.626 0.124 1.00 0.00 H new ATOM 0 HG22 THR A 32 9.886 16.919 -1.078 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.567 17.300 0.521 1.00 0.00 H new ATOM 501 N ASP A 33 7.001 18.239 -1.900 1.00 0.00 N ATOM 502 CA ASP A 33 6.935 18.548 -3.327 1.00 0.00 C ATOM 503 C ASP A 33 8.279 18.310 -3.968 1.00 0.00 C ATOM 504 O ASP A 33 8.437 17.434 -4.804 1.00 0.00 O ATOM 505 CB ASP A 33 6.476 20.008 -3.559 1.00 0.00 C ATOM 506 CG ASP A 33 6.290 20.268 -5.033 1.00 0.00 C ATOM 507 OD1 ASP A 33 5.221 19.877 -5.575 1.00 0.00 O ATOM 508 OD2 ASP A 33 7.209 20.860 -5.661 1.00 0.00 O ATOM 0 H ASP A 33 6.285 17.593 -1.569 1.00 0.00 H new ATOM 0 HA ASP A 33 6.200 17.889 -3.788 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.541 20.191 -3.029 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.214 20.698 -3.151 1.00 0.00 H new TER 513 ASP A 33