USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Set 1.2: A 32 THR OG1 : rot -160:sc= 0 USER MOD Single : A 1 HIS : no HD1:sc= -0.0766 X(o=-0.077,f=0) USER MOD Single : A 1 HIS N :NH3+ 144:sc= 0.156 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.264 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= -0.0122 K(o=-0.012,f=-3.6) USER MOD Single : A 12 THR OG1 : rot 82:sc= 0.945 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 24 ASN : amide:sc= -0.051 K(o=-0.051,f=-0.55) USER MOD Single : A 29 THR OG1 : rot 89:sc= 0.167 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 4.245 -24.672 -7.609 1.00 0.00 N ATOM 2 CA HIS A 1 2.992 -24.678 -8.348 1.00 0.00 C ATOM 3 C HIS A 1 1.898 -24.202 -7.417 1.00 0.00 C ATOM 4 O HIS A 1 2.036 -24.396 -6.219 1.00 0.00 O ATOM 5 CB HIS A 1 2.699 -26.110 -8.862 1.00 0.00 C ATOM 6 CG HIS A 1 1.528 -26.129 -9.809 1.00 0.00 C ATOM 7 ND1 HIS A 1 1.646 -25.997 -11.112 1.00 0.00 N ATOM 8 CD2 HIS A 1 0.231 -26.281 -9.474 1.00 0.00 C ATOM 9 CE1 HIS A 1 0.474 -26.065 -11.662 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.391 -26.226 -10.769 1.00 0.00 N ATOM 0 H1 HIS A 1 4.830 -25.477 -7.911 1.00 0.00 H new ATOM 0 H2 HIS A 1 4.754 -23.785 -7.797 1.00 0.00 H new ATOM 0 H3 HIS A 1 4.048 -24.749 -6.591 1.00 0.00 H new ATOM 0 HA HIS A 1 3.047 -24.017 -9.213 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.582 -26.504 -9.366 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.495 -26.766 -8.016 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.218 -26.409 -8.500 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.275 -25.994 -12.721 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -1.394 -26.307 -10.937 1.00 0.00 H new ATOM 18 N ALA A 2 0.815 -23.571 -7.928 1.00 0.00 N ATOM 19 CA ALA A 2 -0.232 -23.072 -7.034 1.00 0.00 C ATOM 20 C ALA A 2 -1.051 -24.246 -6.539 1.00 0.00 C ATOM 21 O ALA A 2 -1.983 -24.628 -7.230 1.00 0.00 O ATOM 22 CB ALA A 2 -1.133 -22.031 -7.750 1.00 0.00 C ATOM 0 H ALA A 2 0.654 -23.404 -8.921 1.00 0.00 H new ATOM 0 HA ALA A 2 0.230 -22.566 -6.187 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.901 -21.679 -7.061 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.525 -21.188 -8.077 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.607 -22.494 -8.615 1.00 0.00 H new ATOM 28 N ASP A 3 -0.718 -24.829 -5.360 1.00 0.00 N ATOM 29 CA ASP A 3 -1.460 -25.980 -4.845 1.00 0.00 C ATOM 30 C ASP A 3 -2.316 -25.557 -3.672 1.00 0.00 C ATOM 31 O ASP A 3 -2.077 -26.024 -2.569 1.00 0.00 O ATOM 32 CB ASP A 3 -0.459 -27.095 -4.440 1.00 0.00 C ATOM 33 CG ASP A 3 0.376 -27.504 -5.624 1.00 0.00 C ATOM 34 OD1 ASP A 3 -0.176 -28.175 -6.538 1.00 0.00 O ATOM 35 OD2 ASP A 3 1.589 -27.162 -5.647 1.00 0.00 O ATOM 0 H ASP A 3 0.050 -24.518 -4.765 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.121 -26.373 -5.617 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.186 -26.739 -3.637 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.002 -27.958 -4.054 1.00 0.00 H new ATOM 40 N GLY A 4 -3.328 -24.685 -3.897 1.00 0.00 N ATOM 41 CA GLY A 4 -4.256 -24.322 -2.825 1.00 0.00 C ATOM 42 C GLY A 4 -4.521 -22.837 -2.791 1.00 0.00 C ATOM 43 O GLY A 4 -4.052 -22.123 -3.664 1.00 0.00 O ATOM 0 H GLY A 4 -3.512 -24.234 -4.793 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.196 -24.856 -2.962 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.846 -24.640 -1.866 1.00 0.00 H new ATOM 47 N SER A 5 -5.279 -22.369 -1.771 1.00 0.00 N ATOM 48 CA SER A 5 -5.554 -20.939 -1.639 1.00 0.00 C ATOM 49 C SER A 5 -4.330 -20.253 -1.075 1.00 0.00 C ATOM 50 O SER A 5 -3.255 -20.830 -1.126 1.00 0.00 O ATOM 51 CB SER A 5 -6.800 -20.722 -0.739 1.00 0.00 C ATOM 52 OG SER A 5 -7.154 -19.328 -0.731 1.00 0.00 O ATOM 0 H SER A 5 -5.698 -22.954 -1.048 1.00 0.00 H new ATOM 0 HA SER A 5 -5.774 -20.504 -2.614 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.635 -21.317 -1.108 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.591 -21.060 0.276 1.00 0.00 H new ATOM 0 HG SER A 5 -7.942 -19.194 -0.164 1.00 0.00 H new ATOM 58 N PHE A 6 -4.473 -19.018 -0.543 1.00 0.00 N ATOM 59 CA PHE A 6 -3.319 -18.290 -0.015 1.00 0.00 C ATOM 60 C PHE A 6 -2.419 -17.800 -1.132 1.00 0.00 C ATOM 61 O PHE A 6 -1.317 -17.369 -0.831 1.00 0.00 O ATOM 62 CB PHE A 6 -2.562 -19.127 1.058 1.00 0.00 C ATOM 63 CG PHE A 6 -2.191 -18.287 2.288 1.00 0.00 C ATOM 64 CD1 PHE A 6 -3.192 -17.960 3.213 1.00 0.00 C ATOM 65 CD2 PHE A 6 -0.881 -17.851 2.512 1.00 0.00 C ATOM 66 CE1 PHE A 6 -2.877 -17.250 4.376 1.00 0.00 C ATOM 67 CE2 PHE A 6 -0.565 -17.142 3.676 1.00 0.00 C ATOM 68 CZ PHE A 6 -1.560 -16.850 4.612 1.00 0.00 C ATOM 0 H PHE A 6 -5.361 -18.521 -0.473 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.683 -17.399 0.497 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.184 -19.967 1.367 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.657 -19.545 0.619 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.213 -18.258 3.026 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.111 -18.062 1.784 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.651 -17.011 5.090 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.451 -16.820 3.851 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.311 -16.316 5.517 1.00 0.00 H new ATOM 78 N SER A 7 -2.862 -17.845 -2.415 1.00 0.00 N ATOM 79 CA SER A 7 -2.044 -17.337 -3.513 1.00 0.00 C ATOM 80 C SER A 7 -2.364 -15.872 -3.681 1.00 0.00 C ATOM 81 O SER A 7 -1.447 -15.068 -3.660 1.00 0.00 O ATOM 82 CB SER A 7 -2.305 -18.113 -4.833 1.00 0.00 C ATOM 83 OG SER A 7 -1.864 -19.477 -4.724 1.00 0.00 O ATOM 0 H SER A 7 -3.766 -18.223 -2.697 1.00 0.00 H new ATOM 0 HA SER A 7 -0.989 -17.476 -3.278 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.369 -18.089 -5.069 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.784 -17.623 -5.656 1.00 0.00 H new ATOM 0 HG SER A 7 -2.040 -19.946 -5.566 1.00 0.00 H new ATOM 89 N ASP A 8 -3.650 -15.481 -3.832 1.00 0.00 N ATOM 90 CA ASP A 8 -3.963 -14.054 -3.895 1.00 0.00 C ATOM 91 C ASP A 8 -3.530 -13.372 -2.614 1.00 0.00 C ATOM 92 O ASP A 8 -3.070 -12.242 -2.678 1.00 0.00 O ATOM 93 CB ASP A 8 -5.479 -13.795 -4.109 1.00 0.00 C ATOM 94 CG ASP A 8 -6.289 -14.306 -2.946 1.00 0.00 C ATOM 95 OD1 ASP A 8 -6.231 -15.539 -2.682 1.00 0.00 O ATOM 96 OD2 ASP A 8 -6.983 -13.486 -2.285 1.00 0.00 O ATOM 0 H ASP A 8 -4.449 -16.110 -3.909 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.422 -13.646 -4.749 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.654 -12.727 -4.236 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.808 -14.283 -5.027 1.00 0.00 H new ATOM 101 N GLU A 9 -3.672 -14.037 -1.442 1.00 0.00 N ATOM 102 CA GLU A 9 -3.327 -13.383 -0.180 1.00 0.00 C ATOM 103 C GLU A 9 -1.834 -13.360 0.068 1.00 0.00 C ATOM 104 O GLU A 9 -1.432 -12.670 0.992 1.00 0.00 O ATOM 105 CB GLU A 9 -4.024 -14.044 1.041 1.00 0.00 C ATOM 106 CG GLU A 9 -5.570 -14.028 0.924 1.00 0.00 C ATOM 107 CD GLU A 9 -6.200 -14.733 2.100 1.00 0.00 C ATOM 108 OE1 GLU A 9 -5.914 -14.331 3.260 1.00 0.00 O ATOM 109 OE2 GLU A 9 -6.986 -15.694 1.878 1.00 0.00 O ATOM 0 H GLU A 9 -4.013 -14.995 -1.355 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.687 -12.360 -0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.681 -15.074 1.137 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.726 -13.523 1.951 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.926 -12.999 0.877 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.875 -14.513 -0.003 1.00 0.00 H new ATOM 116 N MET A 10 -0.978 -14.074 -0.702 1.00 0.00 N ATOM 117 CA MET A 10 0.458 -13.997 -0.430 1.00 0.00 C ATOM 118 C MET A 10 0.928 -12.560 -0.475 1.00 0.00 C ATOM 119 O MET A 10 1.826 -12.215 0.278 1.00 0.00 O ATOM 120 CB MET A 10 1.332 -14.866 -1.383 1.00 0.00 C ATOM 121 CG MET A 10 1.521 -14.276 -2.808 1.00 0.00 C ATOM 122 SD MET A 10 2.747 -12.925 -2.840 1.00 0.00 S ATOM 123 CE MET A 10 2.792 -12.583 -4.629 1.00 0.00 C ATOM 0 H MET A 10 -1.248 -14.679 -1.477 1.00 0.00 H new ATOM 0 HA MET A 10 0.590 -14.408 0.571 1.00 0.00 H new ATOM 0 HB2 MET A 10 2.313 -15.005 -0.929 1.00 0.00 H new ATOM 0 HB3 MET A 10 0.879 -15.853 -1.470 1.00 0.00 H new ATOM 0 HG2 MET A 10 1.838 -15.067 -3.488 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.564 -13.904 -3.175 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.497 -11.776 -4.828 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.107 -13.480 -5.163 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.799 -12.288 -4.968 1.00 0.00 H new ATOM 133 N ASN A 11 0.333 -11.713 -1.353 1.00 0.00 N ATOM 134 CA ASN A 11 0.809 -10.335 -1.497 1.00 0.00 C ATOM 135 C ASN A 11 0.159 -9.393 -0.505 1.00 0.00 C ATOM 136 O ASN A 11 0.389 -8.198 -0.606 1.00 0.00 O ATOM 137 CB ASN A 11 0.582 -9.863 -2.963 1.00 0.00 C ATOM 138 CG ASN A 11 1.544 -8.805 -3.458 1.00 0.00 C ATOM 139 OD1 ASN A 11 2.405 -8.361 -2.715 1.00 0.00 O ATOM 140 ND2 ASN A 11 1.421 -8.399 -4.742 1.00 0.00 N ATOM 0 H ASN A 11 -0.455 -11.961 -1.952 1.00 0.00 H new ATOM 0 HA ASN A 11 1.876 -10.317 -1.274 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.651 -10.729 -3.621 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.433 -9.476 -3.050 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.060 -7.699 -5.119 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.689 -8.793 -5.333 1.00 0.00 H new ATOM 147 N THR A 12 -0.646 -9.884 0.470 1.00 0.00 N ATOM 148 CA THR A 12 -1.206 -8.994 1.486 1.00 0.00 C ATOM 149 C THR A 12 -0.103 -8.321 2.274 1.00 0.00 C ATOM 150 O THR A 12 -0.356 -7.259 2.822 1.00 0.00 O ATOM 151 CB THR A 12 -2.150 -9.783 2.441 1.00 0.00 C ATOM 152 OG1 THR A 12 -3.099 -10.537 1.662 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.904 -8.872 3.447 1.00 0.00 C ATOM 0 H THR A 12 -0.909 -10.865 0.564 1.00 0.00 H new ATOM 0 HA THR A 12 -1.788 -8.223 0.981 1.00 0.00 H new ATOM 0 HB THR A 12 -1.521 -10.449 3.032 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.682 -11.369 1.355 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.544 -9.484 4.083 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.183 -8.338 4.065 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.515 -8.154 2.900 1.00 0.00 H new ATOM 161 N ILE A 13 1.123 -8.897 2.344 1.00 0.00 N ATOM 162 CA ILE A 13 2.202 -8.239 3.079 1.00 0.00 C ATOM 163 C ILE A 13 2.262 -6.785 2.658 1.00 0.00 C ATOM 164 O ILE A 13 2.177 -5.921 3.519 1.00 0.00 O ATOM 165 CB ILE A 13 3.614 -8.886 2.888 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.696 -10.393 3.294 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.700 -8.048 3.629 1.00 0.00 C ATOM 168 CD1 ILE A 13 3.235 -10.716 4.739 1.00 0.00 C ATOM 0 H ILE A 13 1.373 -9.787 1.912 1.00 0.00 H new ATOM 0 HA ILE A 13 1.963 -8.352 4.137 1.00 0.00 H new ATOM 0 HB ILE A 13 3.806 -8.869 1.815 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.090 -10.973 2.599 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.726 -10.729 3.175 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.677 -8.511 3.487 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.716 -7.035 3.226 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.468 -8.011 4.693 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.331 -11.786 4.921 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.856 -10.170 5.450 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.194 -10.419 4.864 1.00 0.00 H new ATOM 180 N LEU A 14 2.409 -6.483 1.344 1.00 0.00 N ATOM 181 CA LEU A 14 2.534 -5.081 0.944 1.00 0.00 C ATOM 182 C LEU A 14 1.251 -4.321 1.173 1.00 0.00 C ATOM 183 O LEU A 14 1.326 -3.118 1.347 1.00 0.00 O ATOM 184 CB LEU A 14 3.126 -4.857 -0.479 1.00 0.00 C ATOM 185 CG LEU A 14 2.229 -5.240 -1.698 1.00 0.00 C ATOM 186 CD1 LEU A 14 1.099 -4.214 -1.995 1.00 0.00 C ATOM 187 CD2 LEU A 14 3.123 -5.355 -2.969 1.00 0.00 C ATOM 0 H LEU A 14 2.442 -7.163 0.584 1.00 0.00 H new ATOM 0 HA LEU A 14 3.289 -4.659 1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.389 -3.803 -0.572 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.053 -5.425 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 14 1.750 -6.185 -1.441 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.520 -4.550 -2.855 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.445 -4.131 -1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.539 -3.241 -2.212 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.505 -5.622 -3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.611 -4.399 -3.158 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.879 -6.124 -2.813 1.00 0.00 H new ATOM 199 N ASP A 15 0.063 -4.972 1.173 1.00 0.00 N ATOM 200 CA ASP A 15 -1.181 -4.220 1.364 1.00 0.00 C ATOM 201 C ASP A 15 -1.139 -3.413 2.645 1.00 0.00 C ATOM 202 O ASP A 15 -1.629 -2.295 2.647 1.00 0.00 O ATOM 203 CB ASP A 15 -2.422 -5.154 1.373 1.00 0.00 C ATOM 204 CG ASP A 15 -3.745 -4.431 1.369 1.00 0.00 C ATOM 205 OD1 ASP A 15 -3.769 -3.173 1.284 1.00 0.00 O ATOM 206 OD2 ASP A 15 -4.788 -5.136 1.447 1.00 0.00 O ATOM 0 H ASP A 15 -0.051 -5.978 1.047 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.272 -3.538 0.518 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.376 -5.808 0.502 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.374 -5.794 2.254 1.00 0.00 H new ATOM 211 N ASN A 16 -0.561 -3.943 3.749 1.00 0.00 N ATOM 212 CA ASN A 16 -0.544 -3.169 4.993 1.00 0.00 C ATOM 213 C ASN A 16 0.289 -1.919 4.784 1.00 0.00 C ATOM 214 O ASN A 16 -0.259 -0.827 4.813 1.00 0.00 O ATOM 215 CB ASN A 16 -0.030 -3.970 6.226 1.00 0.00 C ATOM 216 CG ASN A 16 -1.120 -4.757 6.925 1.00 0.00 C ATOM 217 OD1 ASN A 16 -1.294 -4.579 8.121 1.00 0.00 O ATOM 218 ND2 ASN A 16 -1.874 -5.634 6.225 1.00 0.00 N ATOM 0 H ASN A 16 -0.121 -4.862 3.798 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.577 -2.909 5.225 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.754 -4.655 5.904 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.423 -3.279 6.937 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.607 -6.165 6.695 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.709 -5.765 5.227 1.00 0.00 H new ATOM 225 N LEU A 17 1.619 -2.055 4.584 1.00 0.00 N ATOM 226 CA LEU A 17 2.463 -0.863 4.452 1.00 0.00 C ATOM 227 C LEU A 17 2.000 0.026 3.317 1.00 0.00 C ATOM 228 O LEU A 17 2.143 1.234 3.426 1.00 0.00 O ATOM 229 CB LEU A 17 3.972 -1.230 4.311 1.00 0.00 C ATOM 230 CG LEU A 17 4.339 -1.979 2.990 1.00 0.00 C ATOM 231 CD1 LEU A 17 4.750 -1.010 1.846 1.00 0.00 C ATOM 232 CD2 LEU A 17 5.480 -3.010 3.227 1.00 0.00 C ATOM 0 H LEU A 17 2.110 -2.946 4.513 1.00 0.00 H new ATOM 0 HA LEU A 17 2.357 -0.295 5.376 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.562 -0.315 4.370 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.262 -1.852 5.158 1.00 0.00 H new ATOM 0 HG LEU A 17 3.434 -2.501 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.994 -1.585 0.953 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.924 -0.334 1.628 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.621 -0.431 2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.714 -3.516 2.290 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.368 -2.493 3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.159 -3.745 3.965 1.00 0.00 H new ATOM 244 N ALA A 18 1.446 -0.541 2.219 1.00 0.00 N ATOM 245 CA ALA A 18 1.036 0.289 1.087 1.00 0.00 C ATOM 246 C ALA A 18 -0.196 1.084 1.451 1.00 0.00 C ATOM 247 O ALA A 18 -0.255 2.262 1.132 1.00 0.00 O ATOM 248 CB ALA A 18 0.736 -0.556 -0.178 1.00 0.00 C ATOM 0 H ALA A 18 1.281 -1.541 2.104 1.00 0.00 H new ATOM 0 HA ALA A 18 1.867 0.957 0.860 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.435 0.103 -0.993 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.631 -1.107 -0.468 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.069 -1.259 0.036 1.00 0.00 H new ATOM 254 N ALA A 19 -1.188 0.451 2.120 1.00 0.00 N ATOM 255 CA ALA A 19 -2.401 1.174 2.491 1.00 0.00 C ATOM 256 C ALA A 19 -2.034 2.470 3.177 1.00 0.00 C ATOM 257 O ALA A 19 -2.573 3.506 2.816 1.00 0.00 O ATOM 258 CB ALA A 19 -3.303 0.348 3.448 1.00 0.00 C ATOM 0 H ALA A 19 -1.165 -0.529 2.402 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.956 1.365 1.572 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.193 0.925 3.697 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.597 -0.581 2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.752 0.119 4.360 1.00 0.00 H new ATOM 264 N ARG A 20 -1.111 2.420 4.167 1.00 0.00 N ATOM 265 CA ARG A 20 -0.749 3.639 4.889 1.00 0.00 C ATOM 266 C ARG A 20 0.190 4.483 4.061 1.00 0.00 C ATOM 267 O ARG A 20 0.086 5.696 4.138 1.00 0.00 O ATOM 268 CB ARG A 20 -0.161 3.376 6.312 1.00 0.00 C ATOM 269 CG ARG A 20 -0.884 4.201 7.418 1.00 0.00 C ATOM 270 CD ARG A 20 -2.308 3.653 7.740 1.00 0.00 C ATOM 271 NE ARG A 20 -2.280 2.376 8.459 1.00 0.00 N ATOM 272 CZ ARG A 20 -3.363 1.696 8.776 1.00 0.00 C ATOM 273 NH1 ARG A 20 -4.577 2.101 8.478 1.00 0.00 N ATOM 274 NH2 ARG A 20 -3.228 0.559 9.423 1.00 0.00 N ATOM 0 H ARG A 20 -0.625 1.576 4.468 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.677 4.187 5.051 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.242 2.314 6.544 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.901 3.623 6.314 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.281 4.191 8.326 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.962 5.240 7.098 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.848 4.388 8.337 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.862 3.528 6.810 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.374 1.993 8.728 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.713 2.980 7.978 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.383 1.537 8.746 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.298 0.220 9.670 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.053 0.016 9.678 1.00 0.00 H new ATOM 288 N ASP A 21 1.104 3.895 3.255 1.00 0.00 N ATOM 289 CA ASP A 21 1.942 4.734 2.400 1.00 0.00 C ATOM 290 C ASP A 21 1.060 5.680 1.614 1.00 0.00 C ATOM 291 O ASP A 21 1.428 6.833 1.457 1.00 0.00 O ATOM 292 CB ASP A 21 2.777 3.917 1.378 1.00 0.00 C ATOM 293 CG ASP A 21 3.669 4.830 0.573 1.00 0.00 C ATOM 294 OD1 ASP A 21 4.662 5.351 1.151 1.00 0.00 O ATOM 295 OD2 ASP A 21 3.386 5.037 -0.639 1.00 0.00 O ATOM 0 H ASP A 21 1.269 2.891 3.185 1.00 0.00 H new ATOM 0 HA ASP A 21 2.630 5.263 3.060 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.382 3.178 1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.111 3.369 0.711 1.00 0.00 H new ATOM 300 N PHE A 22 -0.105 5.197 1.117 1.00 0.00 N ATOM 301 CA PHE A 22 -0.955 6.044 0.281 1.00 0.00 C ATOM 302 C PHE A 22 -1.625 7.111 1.123 1.00 0.00 C ATOM 303 O PHE A 22 -1.545 8.279 0.775 1.00 0.00 O ATOM 304 CB PHE A 22 -1.982 5.244 -0.580 1.00 0.00 C ATOM 305 CG PHE A 22 -1.843 5.573 -2.077 1.00 0.00 C ATOM 306 CD1 PHE A 22 -0.614 5.351 -2.714 1.00 0.00 C ATOM 307 CD2 PHE A 22 -2.912 6.088 -2.817 1.00 0.00 C ATOM 308 CE1 PHE A 22 -0.435 5.710 -4.053 1.00 0.00 C ATOM 309 CE2 PHE A 22 -2.749 6.398 -4.171 1.00 0.00 C ATOM 310 CZ PHE A 22 -1.504 6.232 -4.783 1.00 0.00 C ATOM 0 H PHE A 22 -0.459 4.255 1.280 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.302 6.532 -0.443 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.832 4.175 -0.426 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.994 5.475 -0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.200 4.900 -2.166 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.868 6.247 -2.341 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.529 5.584 -4.522 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.587 6.766 -4.744 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.369 6.507 -5.819 1.00 0.00 H new ATOM 320 N ILE A 23 -2.286 6.758 2.247 1.00 0.00 N ATOM 321 CA ILE A 23 -2.927 7.794 3.066 1.00 0.00 C ATOM 322 C ILE A 23 -1.885 8.787 3.548 1.00 0.00 C ATOM 323 O ILE A 23 -2.100 9.980 3.397 1.00 0.00 O ATOM 324 CB ILE A 23 -3.769 7.186 4.231 1.00 0.00 C ATOM 325 CG1 ILE A 23 -5.086 6.525 3.705 1.00 0.00 C ATOM 326 CG2 ILE A 23 -4.059 8.221 5.354 1.00 0.00 C ATOM 327 CD1 ILE A 23 -6.225 7.515 3.330 1.00 0.00 C ATOM 0 H ILE A 23 -2.385 5.803 2.593 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.642 8.335 2.446 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.162 6.399 4.679 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.846 5.925 2.828 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.459 5.841 4.467 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -4.647 7.749 6.141 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.118 8.579 5.770 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.616 9.061 4.939 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.092 6.956 2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.503 8.099 4.207 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.880 8.185 2.542 1.00 0.00 H new ATOM 339 N ASN A 24 -0.745 8.323 4.113 1.00 0.00 N ATOM 340 CA ASN A 24 0.319 9.246 4.524 1.00 0.00 C ATOM 341 C ASN A 24 1.151 9.761 3.362 1.00 0.00 C ATOM 342 O ASN A 24 2.097 10.475 3.644 1.00 0.00 O ATOM 343 CB ASN A 24 1.215 8.655 5.662 1.00 0.00 C ATOM 344 CG ASN A 24 0.678 8.941 7.050 1.00 0.00 C ATOM 345 OD1 ASN A 24 0.350 10.085 7.324 1.00 0.00 O ATOM 346 ND2 ASN A 24 0.593 7.949 7.966 1.00 0.00 N ATOM 0 H ASN A 24 -0.548 7.338 4.288 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.195 10.114 4.937 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.300 7.577 5.527 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.220 9.067 5.576 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.250 8.150 8.905 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.872 7.000 7.717 1.00 0.00 H new ATOM 353 N TRP A 25 0.851 9.472 2.073 1.00 0.00 N ATOM 354 CA TRP A 25 1.544 10.150 0.968 1.00 0.00 C ATOM 355 C TRP A 25 0.902 11.500 0.743 1.00 0.00 C ATOM 356 O TRP A 25 1.625 12.472 0.591 1.00 0.00 O ATOM 357 CB TRP A 25 1.545 9.353 -0.373 1.00 0.00 C ATOM 358 CG TRP A 25 1.254 10.199 -1.587 1.00 0.00 C ATOM 359 CD1 TRP A 25 2.020 11.167 -2.113 1.00 0.00 C ATOM 360 CD2 TRP A 25 0.014 10.103 -2.439 1.00 0.00 C ATOM 361 NE1 TRP A 25 1.423 11.671 -3.164 1.00 0.00 N ATOM 362 CE2 TRP A 25 0.241 11.069 -3.402 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.147 9.331 -2.429 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -0.675 11.308 -4.425 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.093 9.588 -3.426 1.00 0.00 C ATOM 366 CH2 TRP A 25 -1.851 10.543 -4.425 1.00 0.00 C ATOM 0 H TRP A 25 0.150 8.790 1.784 1.00 0.00 H new ATOM 0 HA TRP A 25 2.588 10.242 1.267 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.517 8.875 -0.500 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.804 8.556 -0.311 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.979 11.481 -1.729 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.806 12.426 -3.733 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.309 8.567 -1.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.487 12.051 -5.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.025 9.043 -3.427 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -2.582 10.692 -5.206 1.00 0.00 H new ATOM 377 N LEU A 26 -0.448 11.571 0.690 1.00 0.00 N ATOM 378 CA LEU A 26 -1.110 12.842 0.392 1.00 0.00 C ATOM 379 C LEU A 26 -0.505 13.960 1.218 1.00 0.00 C ATOM 380 O LEU A 26 -0.241 15.023 0.678 1.00 0.00 O ATOM 381 CB LEU A 26 -2.647 12.802 0.643 1.00 0.00 C ATOM 382 CG LEU A 26 -3.459 11.849 -0.294 1.00 0.00 C ATOM 383 CD1 LEU A 26 -4.945 11.813 0.165 1.00 0.00 C ATOM 384 CD2 LEU A 26 -3.394 12.273 -1.790 1.00 0.00 C ATOM 0 H LEU A 26 -1.077 10.783 0.846 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.952 13.025 -0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.821 12.501 1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.041 13.812 0.534 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.005 10.861 -0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.511 11.149 -0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.000 11.448 1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.366 12.817 0.114 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.976 11.575 -2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.804 13.277 -1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.357 12.265 -2.126 1.00 0.00 H new ATOM 396 N ILE A 27 -0.274 13.733 2.533 1.00 0.00 N ATOM 397 CA ILE A 27 0.289 14.791 3.375 1.00 0.00 C ATOM 398 C ILE A 27 1.690 15.164 2.936 1.00 0.00 C ATOM 399 O ILE A 27 2.001 16.344 3.000 1.00 0.00 O ATOM 400 CB ILE A 27 0.218 14.491 4.910 1.00 0.00 C ATOM 401 CG1 ILE A 27 1.122 13.301 5.361 1.00 0.00 C ATOM 402 CG2 ILE A 27 -1.259 14.256 5.348 1.00 0.00 C ATOM 403 CD1 ILE A 27 2.555 13.730 5.779 1.00 0.00 C ATOM 0 H ILE A 27 -0.465 12.853 3.013 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.354 15.658 3.225 1.00 0.00 H new ATOM 0 HB ILE A 27 0.614 15.374 5.412 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.646 12.792 6.199 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.191 12.580 4.547 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.293 14.049 6.418 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.849 15.147 5.132 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.670 13.408 4.801 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.125 12.851 6.080 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.051 14.213 4.937 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.497 14.428 6.614 1.00 0.00 H new ATOM 415 N GLN A 28 2.548 14.211 2.489 1.00 0.00 N ATOM 416 CA GLN A 28 3.923 14.549 2.095 1.00 0.00 C ATOM 417 C GLN A 28 4.039 14.744 0.596 1.00 0.00 C ATOM 418 O GLN A 28 5.020 14.312 0.011 1.00 0.00 O ATOM 419 CB GLN A 28 4.978 13.517 2.609 1.00 0.00 C ATOM 420 CG GLN A 28 4.730 12.071 2.110 1.00 0.00 C ATOM 421 CD GLN A 28 5.970 11.205 2.161 1.00 0.00 C ATOM 422 OE1 GLN A 28 6.373 10.688 1.131 1.00 0.00 O ATOM 423 NE2 GLN A 28 6.595 11.023 3.345 1.00 0.00 N ATOM 0 H GLN A 28 2.310 13.223 2.397 1.00 0.00 H new ATOM 0 HA GLN A 28 4.152 15.497 2.582 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.970 13.836 2.291 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.976 13.521 3.699 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.949 11.613 2.716 1.00 0.00 H new ATOM 0 HG3 GLN A 28 4.360 12.105 1.085 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.232 11.470 4.187 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.430 10.439 3.397 1.00 0.00 H new ATOM 432 N THR A 29 3.065 15.407 -0.069 1.00 0.00 N ATOM 433 CA THR A 29 3.182 15.602 -1.515 1.00 0.00 C ATOM 434 C THR A 29 4.187 16.703 -1.761 1.00 0.00 C ATOM 435 O THR A 29 5.207 16.451 -2.383 1.00 0.00 O ATOM 436 CB THR A 29 1.795 15.878 -2.166 1.00 0.00 C ATOM 437 OG1 THR A 29 1.029 14.659 -2.152 1.00 0.00 O ATOM 438 CG2 THR A 29 1.920 16.342 -3.638 1.00 0.00 C ATOM 0 H THR A 29 2.226 15.798 0.359 1.00 0.00 H new ATOM 0 HA THR A 29 3.542 14.692 -1.994 1.00 0.00 H new ATOM 0 HB THR A 29 1.314 16.671 -1.594 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.528 14.597 -1.312 1.00 0.00 H new ATOM 0 HG21 THR A 29 0.926 16.522 -4.048 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.502 17.262 -3.681 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.419 15.569 -4.222 1.00 0.00 H new ATOM 446 N LYS A 30 3.909 17.934 -1.278 1.00 0.00 N ATOM 447 CA LYS A 30 4.818 19.051 -1.526 1.00 0.00 C ATOM 448 C LYS A 30 6.256 18.728 -1.170 1.00 0.00 C ATOM 449 O LYS A 30 7.148 19.165 -1.880 1.00 0.00 O ATOM 450 CB LYS A 30 4.380 20.373 -0.820 1.00 0.00 C ATOM 451 CG LYS A 30 4.599 20.454 0.723 1.00 0.00 C ATOM 452 CD LYS A 30 3.685 19.565 1.619 1.00 0.00 C ATOM 453 CE LYS A 30 2.161 19.861 1.534 1.00 0.00 C ATOM 454 NZ LYS A 30 1.805 21.256 1.891 1.00 0.00 N ATOM 0 H LYS A 30 3.081 18.166 -0.729 1.00 0.00 H new ATOM 0 HA LYS A 30 4.760 19.215 -2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.919 21.200 -1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.320 20.530 -1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.636 20.190 0.931 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.466 21.492 1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.849 18.521 1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.001 19.681 2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.816 19.655 0.521 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.629 19.178 2.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.776 21.382 1.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.105 21.452 2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.285 21.913 1.243 1.00 0.00 H new ATOM 468 N ILE A 31 6.501 17.974 -0.072 1.00 0.00 N ATOM 469 CA ILE A 31 7.872 17.730 0.390 1.00 0.00 C ATOM 470 C ILE A 31 8.480 16.550 -0.338 1.00 0.00 C ATOM 471 O ILE A 31 9.638 16.654 -0.712 1.00 0.00 O ATOM 472 CB ILE A 31 7.962 17.585 1.946 1.00 0.00 C ATOM 473 CG1 ILE A 31 9.429 17.758 2.452 1.00 0.00 C ATOM 474 CG2 ILE A 31 7.376 16.239 2.444 1.00 0.00 C ATOM 475 CD1 ILE A 31 9.567 17.645 3.995 1.00 0.00 C ATOM 0 H ILE A 31 5.776 17.535 0.496 1.00 0.00 H new ATOM 0 HA ILE A 31 8.465 18.610 0.143 1.00 0.00 H new ATOM 0 HB ILE A 31 7.354 18.386 2.366 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.059 17.003 1.982 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.804 18.730 2.131 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.461 16.185 3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.326 16.171 2.158 1.00 0.00 H new ATOM 0 HG23 ILE A 31 7.928 15.413 1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 31 10.612 17.775 4.277 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.963 18.417 4.472 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.223 16.663 4.320 1.00 0.00 H new ATOM 487 N THR A 32 7.743 15.430 -0.553 1.00 0.00 N ATOM 488 CA THR A 32 8.326 14.267 -1.228 1.00 0.00 C ATOM 489 C THR A 32 7.875 14.271 -2.673 1.00 0.00 C ATOM 490 O THR A 32 8.706 14.513 -3.536 1.00 0.00 O ATOM 491 CB THR A 32 8.002 12.937 -0.485 1.00 0.00 C ATOM 492 OG1 THR A 32 8.325 13.052 0.911 1.00 0.00 O ATOM 493 CG2 THR A 32 8.743 11.726 -1.114 1.00 0.00 C ATOM 0 H THR A 32 6.769 15.319 -0.273 1.00 0.00 H new ATOM 0 HA THR A 32 9.414 14.337 -1.208 1.00 0.00 H new ATOM 0 HB THR A 32 6.932 12.756 -0.590 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.424 12.157 1.299 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.489 10.819 -0.565 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.442 11.616 -2.156 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.819 11.891 -1.063 1.00 0.00 H new ATOM 501 N ASP A 33 6.579 14.013 -2.977 1.00 0.00 N ATOM 502 CA ASP A 33 6.152 14.002 -4.376 1.00 0.00 C ATOM 503 C ASP A 33 4.648 13.937 -4.474 1.00 0.00 C ATOM 504 O ASP A 33 4.095 13.777 -5.549 1.00 0.00 O ATOM 505 CB ASP A 33 6.807 12.824 -5.159 1.00 0.00 C ATOM 506 CG ASP A 33 7.355 13.283 -6.489 1.00 0.00 C ATOM 507 OD1 ASP A 33 8.306 14.115 -6.480 1.00 0.00 O ATOM 508 OD2 ASP A 33 6.850 12.821 -7.547 1.00 0.00 O ATOM 0 H ASP A 33 5.846 13.818 -2.295 1.00 0.00 H new ATOM 0 HA ASP A 33 6.487 14.933 -4.834 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.610 12.391 -4.563 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.070 12.037 -5.320 1.00 0.00 H new TER 513 ASP A 33