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= -0.25 X(o=-0.25,f=-0.6) USER MOD Single : A 1 HIS : no HD1:sc= 0.0733 K(o=0.073,f=-1.5) USER MOD Single : A 1 HIS N :NH3+ -125:sc= 0.528 (180deg=0.0503) USER MOD Single : A 5 SER OG : rot -57:sc= 1.21 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -18:sc= 0.32 USER MOD Single : A 16 ASN : amide:sc= -0.297 K(o=-0.3,f=-1.2!) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.677 F(o=-1.9,f=-0.68) USER MOD Single : A 28 GLN : amide:sc= -0.557 X(o=-0.56,f=-0.56) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 8.364 -16.519 -5.654 1.00 0.00 N ATOM 2 CA HIS A 1 7.946 -17.871 -5.318 1.00 0.00 C ATOM 3 C HIS A 1 6.508 -17.876 -4.852 1.00 0.00 C ATOM 4 O HIS A 1 5.951 -16.809 -4.649 1.00 0.00 O ATOM 5 CB HIS A 1 8.877 -18.423 -4.209 1.00 0.00 C ATOM 6 CG HIS A 1 8.788 -17.546 -2.987 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.419 -16.399 -2.865 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.067 -17.798 -1.874 1.00 0.00 C ATOM 9 CE1 HIS A 1 9.146 -15.876 -1.712 1.00 0.00 C ATOM 10 NE2 HIS A 1 8.368 -16.635 -1.086 1.00 0.00 N ATOM 0 H1 HIS A 1 8.729 -16.500 -6.627 1.00 0.00 H new ATOM 0 H2 HIS A 1 7.551 -15.875 -5.577 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.111 -16.213 -4.998 1.00 0.00 H new ATOM 0 HA HIS A 1 8.016 -18.506 -6.201 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.592 -19.444 -3.957 1.00 0.00 H new ATOM 0 HB3 HIS A 1 9.905 -18.459 -4.569 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.436 -18.643 -1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.528 -14.934 -1.347 1.00 0.00 H new ATOM 0 HE2 HIS A 1 8.002 -16.453 -0.152 1.00 0.00 H new ATOM 18 N ALA A 2 5.899 -19.074 -4.694 1.00 0.00 N ATOM 19 CA ALA A 2 4.499 -19.164 -4.273 1.00 0.00 C ATOM 20 C ALA A 2 4.272 -20.429 -3.470 1.00 0.00 C ATOM 21 O ALA A 2 3.830 -20.330 -2.336 1.00 0.00 O ATOM 22 CB ALA A 2 3.572 -19.119 -5.514 1.00 0.00 C ATOM 0 H ALA A 2 6.354 -19.973 -4.851 1.00 0.00 H new ATOM 0 HA ALA A 2 4.261 -18.313 -3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.532 -19.186 -5.194 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.727 -18.183 -6.050 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.804 -19.956 -6.172 1.00 0.00 H new ATOM 28 N ASP A 3 4.569 -21.628 -4.026 1.00 0.00 N ATOM 29 CA ASP A 3 4.424 -22.856 -3.247 1.00 0.00 C ATOM 30 C ASP A 3 2.965 -23.066 -2.913 1.00 0.00 C ATOM 31 O ASP A 3 2.652 -23.452 -1.799 1.00 0.00 O ATOM 32 CB ASP A 3 5.371 -22.813 -2.012 1.00 0.00 C ATOM 33 CG ASP A 3 5.887 -24.186 -1.654 1.00 0.00 C ATOM 34 OD1 ASP A 3 5.090 -25.009 -1.128 1.00 0.00 O ATOM 35 OD2 ASP A 3 7.096 -24.456 -1.900 1.00 0.00 O ATOM 0 H ASP A 3 4.900 -21.759 -4.982 1.00 0.00 H new ATOM 0 HA ASP A 3 4.733 -23.728 -3.823 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.212 -22.152 -2.221 1.00 0.00 H new ATOM 0 HB3 ASP A 3 4.838 -22.391 -1.160 1.00 0.00 H new ATOM 40 N GLY A 4 2.057 -22.816 -3.886 1.00 0.00 N ATOM 41 CA GLY A 4 0.633 -23.011 -3.633 1.00 0.00 C ATOM 42 C GLY A 4 0.116 -22.086 -2.556 1.00 0.00 C ATOM 43 O GLY A 4 -0.689 -22.532 -1.754 1.00 0.00 O ATOM 0 H GLY A 4 2.288 -22.488 -4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.075 -22.842 -4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.456 -24.045 -3.338 1.00 0.00 H new ATOM 47 N SER A 5 0.543 -20.799 -2.528 1.00 0.00 N ATOM 48 CA SER A 5 -0.018 -19.852 -1.564 1.00 0.00 C ATOM 49 C SER A 5 -0.068 -18.473 -2.179 1.00 0.00 C ATOM 50 O SER A 5 0.403 -17.518 -1.581 1.00 0.00 O ATOM 51 CB SER A 5 0.802 -19.886 -0.249 1.00 0.00 C ATOM 52 OG SER A 5 2.144 -19.437 -0.510 1.00 0.00 O ATOM 0 H SER A 5 1.254 -20.412 -3.148 1.00 0.00 H new ATOM 0 HA SER A 5 -1.040 -20.135 -1.311 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.333 -19.249 0.501 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.818 -20.898 0.156 1.00 0.00 H new ATOM 0 HG SER A 5 2.548 -19.999 -1.204 1.00 0.00 H new ATOM 58 N PHE A 6 -0.656 -18.364 -3.393 1.00 0.00 N ATOM 59 CA PHE A 6 -0.789 -17.052 -4.020 1.00 0.00 C ATOM 60 C PHE A 6 -1.578 -16.137 -3.115 1.00 0.00 C ATOM 61 O PHE A 6 -1.259 -14.962 -3.065 1.00 0.00 O ATOM 62 CB PHE A 6 -1.483 -17.117 -5.409 1.00 0.00 C ATOM 63 CG PHE A 6 -2.961 -17.522 -5.278 1.00 0.00 C ATOM 64 CD1 PHE A 6 -3.930 -16.548 -5.002 1.00 0.00 C ATOM 65 CD2 PHE A 6 -3.362 -18.855 -5.431 1.00 0.00 C ATOM 66 CE1 PHE A 6 -5.269 -16.913 -4.818 1.00 0.00 C ATOM 67 CE2 PHE A 6 -4.696 -19.219 -5.249 1.00 0.00 C ATOM 68 CZ PHE A 6 -5.652 -18.246 -4.935 1.00 0.00 C ATOM 0 H PHE A 6 -1.030 -19.145 -3.932 1.00 0.00 H new ATOM 0 HA PHE A 6 0.219 -16.668 -4.175 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.412 -16.146 -5.899 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.963 -17.833 -6.045 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.642 -15.510 -4.931 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.632 -19.607 -5.692 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.006 -16.159 -4.585 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.992 -20.253 -5.350 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.683 -18.529 -4.784 1.00 0.00 H new ATOM 78 N SER A 7 -2.593 -16.658 -2.385 1.00 0.00 N ATOM 79 CA SER A 7 -3.394 -15.801 -1.513 1.00 0.00 C ATOM 80 C SER A 7 -2.512 -14.941 -0.641 1.00 0.00 C ATOM 81 O SER A 7 -2.759 -13.749 -0.555 1.00 0.00 O ATOM 82 CB SER A 7 -4.325 -16.622 -0.587 1.00 0.00 C ATOM 83 OG SER A 7 -5.050 -15.717 0.269 1.00 0.00 O ATOM 0 H SER A 7 -2.863 -17.642 -2.388 1.00 0.00 H new ATOM 0 HA SER A 7 -3.999 -15.179 -2.172 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.019 -17.216 -1.181 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.740 -17.320 0.012 1.00 0.00 H new ATOM 0 HG SER A 7 -5.643 -16.228 0.858 1.00 0.00 H new ATOM 89 N ASP A 8 -1.472 -15.524 -0.003 1.00 0.00 N ATOM 90 CA ASP A 8 -0.604 -14.726 0.862 1.00 0.00 C ATOM 91 C ASP A 8 -0.134 -13.494 0.124 1.00 0.00 C ATOM 92 O ASP A 8 -0.245 -12.399 0.656 1.00 0.00 O ATOM 93 CB ASP A 8 0.638 -15.532 1.334 1.00 0.00 C ATOM 94 CG ASP A 8 1.581 -14.710 2.178 1.00 0.00 C ATOM 95 OD1 ASP A 8 1.130 -13.713 2.803 1.00 0.00 O ATOM 96 OD2 ASP A 8 2.792 -15.060 2.225 1.00 0.00 O ATOM 0 H ASP A 8 -1.226 -16.512 -0.072 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.188 -14.445 1.739 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.307 -16.399 1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.173 -15.910 0.463 1.00 0.00 H new ATOM 101 N GLU A 9 0.390 -13.658 -1.111 1.00 0.00 N ATOM 102 CA GLU A 9 0.880 -12.497 -1.852 1.00 0.00 C ATOM 103 C GLU A 9 -0.287 -11.609 -2.226 1.00 0.00 C ATOM 104 O GLU A 9 -0.157 -10.399 -2.139 1.00 0.00 O ATOM 105 CB GLU A 9 1.699 -12.905 -3.108 1.00 0.00 C ATOM 106 CG GLU A 9 2.959 -13.736 -2.730 1.00 0.00 C ATOM 107 CD GLU A 9 3.861 -13.993 -3.912 1.00 0.00 C ATOM 108 OE1 GLU A 9 3.347 -14.074 -5.059 1.00 0.00 O ATOM 109 OE2 GLU A 9 5.099 -14.120 -3.700 1.00 0.00 O ATOM 0 H GLU A 9 0.479 -14.552 -1.593 1.00 0.00 H new ATOM 0 HA GLU A 9 1.562 -11.944 -1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.068 -13.486 -3.780 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.003 -12.010 -3.651 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.519 -13.209 -1.958 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.646 -14.689 -2.302 1.00 0.00 H new ATOM 116 N MET A 10 -1.438 -12.191 -2.634 1.00 0.00 N ATOM 117 CA MET A 10 -2.602 -11.373 -2.981 1.00 0.00 C ATOM 118 C MET A 10 -3.013 -10.495 -1.814 1.00 0.00 C ATOM 119 O MET A 10 -3.576 -9.437 -2.040 1.00 0.00 O ATOM 120 CB MET A 10 -3.825 -12.252 -3.375 1.00 0.00 C ATOM 121 CG MET A 10 -4.889 -11.450 -4.170 1.00 0.00 C ATOM 122 SD MET A 10 -6.408 -12.453 -4.311 1.00 0.00 S ATOM 123 CE MET A 10 -7.636 -11.303 -3.612 1.00 0.00 C ATOM 0 H MET A 10 -1.576 -13.197 -2.727 1.00 0.00 H new ATOM 0 HA MET A 10 -2.307 -10.758 -3.831 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.486 -13.096 -3.975 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.280 -12.663 -2.474 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.105 -10.508 -3.665 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.509 -11.201 -5.161 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.621 -11.769 -3.627 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.365 -11.061 -2.584 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.658 -10.389 -4.206 1.00 0.00 H new ATOM 133 N ASN A 11 -2.759 -10.912 -0.552 1.00 0.00 N ATOM 134 CA ASN A 11 -3.136 -10.074 0.585 1.00 0.00 C ATOM 135 C ASN A 11 -2.092 -9.002 0.821 1.00 0.00 C ATOM 136 O ASN A 11 -2.469 -7.871 1.086 1.00 0.00 O ATOM 137 CB ASN A 11 -3.323 -10.940 1.862 1.00 0.00 C ATOM 138 CG ASN A 11 -4.087 -12.220 1.594 1.00 0.00 C ATOM 139 OD1 ASN A 11 -3.631 -13.271 2.024 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.245 -12.191 0.898 1.00 0.00 N ATOM 0 H ASN A 11 -2.309 -11.795 -0.310 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.085 -9.589 0.356 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.345 -11.185 2.276 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.851 -10.358 2.617 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.756 -13.056 0.722 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.608 -11.304 0.548 1.00 0.00 H new ATOM 147 N THR A 12 -0.779 -9.326 0.740 1.00 0.00 N ATOM 148 CA THR A 12 0.236 -8.315 1.031 1.00 0.00 C ATOM 149 C THR A 12 0.145 -7.185 0.030 1.00 0.00 C ATOM 150 O THR A 12 0.236 -6.042 0.445 1.00 0.00 O ATOM 151 CB THR A 12 1.684 -8.877 1.000 1.00 0.00 C ATOM 152 OG1 THR A 12 1.890 -9.502 -0.276 1.00 0.00 O ATOM 153 CG2 THR A 12 1.935 -9.875 2.168 1.00 0.00 C ATOM 0 H THR A 12 -0.419 -10.246 0.485 1.00 0.00 H new ATOM 0 HA THR A 12 0.032 -7.963 2.042 1.00 0.00 H new ATOM 0 HB THR A 12 2.398 -8.064 1.135 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.023 -9.685 -0.695 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.958 -10.248 2.115 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.783 -9.366 3.120 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.240 -10.711 2.088 1.00 0.00 H new ATOM 161 N ILE A 13 -0.034 -7.455 -1.284 1.00 0.00 N ATOM 162 CA ILE A 13 -0.141 -6.344 -2.237 1.00 0.00 C ATOM 163 C ILE A 13 -1.218 -5.378 -1.795 1.00 0.00 C ATOM 164 O ILE A 13 -1.061 -4.190 -2.019 1.00 0.00 O ATOM 165 CB ILE A 13 -0.363 -6.748 -3.734 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.697 -7.522 -3.984 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.856 -7.566 -4.258 1.00 0.00 C ATOM 168 CD1 ILE A 13 -2.919 -6.616 -4.303 1.00 0.00 C ATOM 0 H ILE A 13 -0.104 -8.389 -1.688 1.00 0.00 H new ATOM 0 HA ILE A 13 0.841 -5.871 -2.219 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.448 -5.817 -4.295 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.550 -8.216 -4.811 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.925 -8.121 -3.102 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.689 -7.841 -5.300 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.760 -6.961 -4.182 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.973 -8.469 -3.659 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.801 -7.237 -4.462 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.098 -5.939 -3.468 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.717 -6.036 -5.203 1.00 0.00 H new ATOM 180 N LEU A 14 -2.322 -5.845 -1.167 1.00 0.00 N ATOM 181 CA LEU A 14 -3.396 -4.926 -0.796 1.00 0.00 C ATOM 182 C LEU A 14 -2.955 -4.231 0.474 1.00 0.00 C ATOM 183 O LEU A 14 -2.843 -3.016 0.480 1.00 0.00 O ATOM 184 CB LEU A 14 -4.761 -5.679 -0.696 1.00 0.00 C ATOM 185 CG LEU A 14 -6.016 -4.802 -0.995 1.00 0.00 C ATOM 186 CD1 LEU A 14 -7.281 -5.701 -1.115 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.244 -3.710 0.088 1.00 0.00 C ATOM 0 H LEU A 14 -2.481 -6.821 -0.918 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.574 -4.164 -1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.748 -6.519 -1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.857 -6.096 0.306 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.835 -4.292 -1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.151 -5.079 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.143 -6.416 -1.926 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.435 -6.239 -0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.129 -3.126 -0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.388 -4.185 1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.376 -3.053 0.130 1.00 0.00 H new ATOM 199 N ASP A 15 -2.674 -4.972 1.570 1.00 0.00 N ATOM 200 CA ASP A 15 -2.306 -4.314 2.826 1.00 0.00 C ATOM 201 C ASP A 15 -1.157 -3.349 2.633 1.00 0.00 C ATOM 202 O ASP A 15 -1.240 -2.215 3.074 1.00 0.00 O ATOM 203 CB ASP A 15 -1.889 -5.358 3.901 1.00 0.00 C ATOM 204 CG ASP A 15 -1.516 -4.671 5.190 1.00 0.00 C ATOM 205 OD1 ASP A 15 -2.435 -4.125 5.858 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.304 -4.665 5.543 1.00 0.00 O ATOM 0 H ASP A 15 -2.696 -5.991 1.604 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.187 -3.766 3.160 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.709 -6.054 4.077 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.045 -5.945 3.538 1.00 0.00 H new ATOM 211 N ASN A 16 -0.066 -3.808 1.982 1.00 0.00 N ATOM 212 CA ASN A 16 1.146 -2.999 1.870 1.00 0.00 C ATOM 213 C ASN A 16 1.044 -2.006 0.735 1.00 0.00 C ATOM 214 O ASN A 16 1.447 -0.869 0.930 1.00 0.00 O ATOM 215 CB ASN A 16 2.377 -3.931 1.670 1.00 0.00 C ATOM 216 CG ASN A 16 3.709 -3.238 1.844 1.00 0.00 C ATOM 217 OD1 ASN A 16 3.780 -2.024 1.731 1.00 0.00 O ATOM 218 ND2 ASN A 16 4.796 -3.995 2.123 1.00 0.00 N ATOM 0 H ASN A 16 -0.009 -4.723 1.535 1.00 0.00 H new ATOM 0 HA ASN A 16 1.268 -2.430 2.792 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.313 -4.757 2.379 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.333 -4.365 0.671 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.707 -3.553 2.245 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.704 -5.007 2.211 1.00 0.00 H new ATOM 225 N LEU A 17 0.526 -2.407 -0.454 1.00 0.00 N ATOM 226 CA LEU A 17 0.579 -1.541 -1.639 1.00 0.00 C ATOM 227 C LEU A 17 -0.789 -0.940 -1.894 1.00 0.00 C ATOM 228 O LEU A 17 -1.318 -1.067 -2.987 1.00 0.00 O ATOM 229 CB LEU A 17 1.186 -2.345 -2.836 1.00 0.00 C ATOM 230 CG LEU A 17 2.242 -1.562 -3.672 1.00 0.00 C ATOM 231 CD1 LEU A 17 2.857 -2.494 -4.756 1.00 0.00 C ATOM 232 CD2 LEU A 17 1.647 -0.289 -4.342 1.00 0.00 C ATOM 0 H LEU A 17 0.076 -3.310 -0.608 1.00 0.00 H new ATOM 0 HA LEU A 17 1.242 -0.689 -1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.648 -3.253 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.376 -2.655 -3.496 1.00 0.00 H new ATOM 0 HG LEU A 17 3.018 -1.231 -2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.594 -1.940 -5.337 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.339 -3.344 -4.274 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.068 -2.852 -5.418 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.425 0.219 -4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.835 -0.575 -5.011 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.264 0.382 -3.573 1.00 0.00 H new ATOM 244 N ALA A 18 -1.367 -0.255 -0.877 1.00 0.00 N ATOM 245 CA ALA A 18 -2.665 0.409 -1.054 1.00 0.00 C ATOM 246 C ALA A 18 -2.922 1.363 0.092 1.00 0.00 C ATOM 247 O ALA A 18 -3.199 2.527 -0.158 1.00 0.00 O ATOM 248 CB ALA A 18 -3.869 -0.563 -1.158 1.00 0.00 C ATOM 0 H ALA A 18 -0.959 -0.153 0.052 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.592 0.935 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.788 0.009 -1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.730 -1.224 -2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.936 -1.157 -0.247 1.00 0.00 H new ATOM 254 N ALA A 19 -2.820 0.894 1.361 1.00 0.00 N ATOM 255 CA ALA A 19 -2.934 1.810 2.496 1.00 0.00 C ATOM 256 C ALA A 19 -1.999 2.972 2.270 1.00 0.00 C ATOM 257 O ALA A 19 -2.438 4.101 2.420 1.00 0.00 O ATOM 258 CB ALA A 19 -2.558 1.130 3.840 1.00 0.00 C ATOM 0 H ALA A 19 -2.664 -0.083 1.608 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.972 2.135 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.658 1.850 4.652 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.224 0.286 4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.528 0.777 3.793 1.00 0.00 H new ATOM 264 N ARG A 20 -0.731 2.706 1.880 1.00 0.00 N ATOM 265 CA ARG A 20 0.195 3.788 1.563 1.00 0.00 C ATOM 266 C ARG A 20 0.220 4.030 0.065 1.00 0.00 C ATOM 267 O ARG A 20 1.298 4.167 -0.491 1.00 0.00 O ATOM 268 CB ARG A 20 1.622 3.509 2.125 1.00 0.00 C ATOM 269 CG ARG A 20 1.641 3.397 3.685 1.00 0.00 C ATOM 270 CD ARG A 20 2.502 4.509 4.346 1.00 0.00 C ATOM 271 NE ARG A 20 2.597 4.356 5.798 1.00 0.00 N ATOM 272 CZ ARG A 20 3.306 5.157 6.566 1.00 0.00 C ATOM 273 NH1 ARG A 20 3.979 6.186 6.102 1.00 0.00 N ATOM 274 NH2 ARG A 20 3.346 4.921 7.860 1.00 0.00 N ATOM 0 H ARG A 20 -0.343 1.768 1.782 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.159 4.696 2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.004 2.584 1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.294 4.308 1.813 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.621 3.457 4.064 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.030 2.420 3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.503 4.492 3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.072 5.483 4.114 1.00 0.00 H new ATOM 0 HE ARG A 20 2.088 3.589 6.238 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.967 6.395 5.104 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.513 6.776 6.740 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.834 4.130 8.250 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.889 5.529 8.473 1.00 0.00 H new ATOM 288 N ASP A 21 -0.946 4.099 -0.626 1.00 0.00 N ATOM 289 CA ASP A 21 -0.935 4.429 -2.053 1.00 0.00 C ATOM 290 C ASP A 21 -2.162 5.170 -2.560 1.00 0.00 C ATOM 291 O ASP A 21 -2.408 5.094 -3.754 1.00 0.00 O ATOM 292 CB ASP A 21 -0.611 3.139 -2.866 1.00 0.00 C ATOM 293 CG ASP A 21 0.458 3.384 -3.904 1.00 0.00 C ATOM 294 OD1 ASP A 21 1.659 3.423 -3.517 1.00 0.00 O ATOM 295 OD2 ASP A 21 0.116 3.542 -5.108 1.00 0.00 O ATOM 0 H ASP A 21 -1.870 3.935 -0.226 1.00 0.00 H new ATOM 0 HA ASP A 21 -0.146 5.165 -2.208 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.283 2.353 -2.185 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -1.517 2.780 -3.355 1.00 0.00 H new ATOM 300 N PHE A 22 -2.924 5.904 -1.706 1.00 0.00 N ATOM 301 CA PHE A 22 -4.024 6.757 -2.173 1.00 0.00 C ATOM 302 C PHE A 22 -3.748 8.234 -1.931 1.00 0.00 C ATOM 303 O PHE A 22 -4.610 9.030 -2.266 1.00 0.00 O ATOM 304 CB PHE A 22 -5.352 6.326 -1.480 1.00 0.00 C ATOM 305 CG PHE A 22 -6.206 5.491 -2.444 1.00 0.00 C ATOM 306 CD1 PHE A 22 -7.009 6.137 -3.390 1.00 0.00 C ATOM 307 CD2 PHE A 22 -6.192 4.092 -2.396 1.00 0.00 C ATOM 308 CE1 PHE A 22 -7.817 5.399 -4.259 1.00 0.00 C ATOM 309 CE2 PHE A 22 -7.002 3.351 -3.262 1.00 0.00 C ATOM 310 CZ PHE A 22 -7.818 4.004 -4.190 1.00 0.00 C ATOM 0 H PHE A 22 -2.789 5.915 -0.695 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.116 6.625 -3.251 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.131 5.747 -0.583 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.907 7.208 -1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.004 7.215 -3.449 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.554 3.584 -1.688 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.439 5.906 -4.982 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.997 2.272 -3.214 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.449 3.430 -4.853 1.00 0.00 H new ATOM 320 N ILE A 23 -2.585 8.637 -1.364 1.00 0.00 N ATOM 321 CA ILE A 23 -2.317 10.047 -1.062 1.00 0.00 C ATOM 322 C ILE A 23 -0.803 10.209 -1.054 1.00 0.00 C ATOM 323 O ILE A 23 -0.279 10.764 -2.005 1.00 0.00 O ATOM 324 CB ILE A 23 -3.025 10.644 0.212 1.00 0.00 C ATOM 325 CG1 ILE A 23 -3.984 9.666 0.964 1.00 0.00 C ATOM 326 CG2 ILE A 23 -3.793 11.948 -0.154 1.00 0.00 C ATOM 327 CD1 ILE A 23 -3.274 8.496 1.702 1.00 0.00 C ATOM 0 H ILE A 23 -1.827 8.003 -1.111 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.780 10.655 -1.839 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.212 10.851 0.908 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.565 10.235 1.690 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.691 9.249 0.246 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -4.277 12.348 0.737 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.093 12.684 -0.548 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.548 11.726 -0.908 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.019 7.871 2.194 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -2.716 7.897 0.982 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.589 8.899 2.448 1.00 0.00 H new ATOM 339 N ASN A 24 -0.088 9.717 -0.014 1.00 0.00 N ATOM 340 CA ASN A 24 1.385 9.685 0.000 1.00 0.00 C ATOM 341 C ASN A 24 2.021 9.664 -1.385 1.00 0.00 C ATOM 342 O ASN A 24 2.378 10.732 -1.856 1.00 0.00 O ATOM 343 CB ASN A 24 1.958 8.568 0.941 1.00 0.00 C ATOM 344 CG ASN A 24 0.920 7.540 1.352 1.00 0.00 C ATOM 345 OD1 ASN A 24 0.100 6.997 0.424 1.00 0.00 O flip ATOM 346 ND2 ASN A 24 0.830 7.239 2.531 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.516 9.335 0.829 1.00 0.00 H new ATOM 0 HA ASN A 24 1.680 10.641 0.432 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.780 8.062 0.434 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.373 9.033 1.835 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.459 7.661 3.214 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.126 6.566 2.833 1.00 0.00 H new ATOM 353 N TRP A 25 2.188 8.517 -2.087 1.00 0.00 N ATOM 354 CA TRP A 25 2.706 8.520 -3.461 1.00 0.00 C ATOM 355 C TRP A 25 2.192 9.672 -4.309 1.00 0.00 C ATOM 356 O TRP A 25 2.964 10.182 -5.105 1.00 0.00 O ATOM 357 CB TRP A 25 2.470 7.147 -4.184 1.00 0.00 C ATOM 358 CG TRP A 25 1.743 7.271 -5.493 1.00 0.00 C ATOM 359 CD1 TRP A 25 2.273 7.232 -6.728 1.00 0.00 C ATOM 360 CD2 TRP A 25 0.257 7.467 -5.657 1.00 0.00 C ATOM 361 NE1 TRP A 25 1.321 7.382 -7.614 1.00 0.00 N ATOM 362 CE2 TRP A 25 0.116 7.533 -7.030 1.00 0.00 C ATOM 363 CE3 TRP A 25 -0.828 7.577 -4.791 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -1.127 7.728 -7.631 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.074 7.840 -5.381 1.00 0.00 C ATOM 366 CH2 TRP A 25 -2.225 7.888 -6.778 1.00 0.00 C ATOM 0 H TRP A 25 1.971 7.590 -1.721 1.00 0.00 H new ATOM 0 HA TRP A 25 3.780 8.672 -3.355 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.433 6.668 -4.358 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.902 6.492 -3.524 1.00 0.00 H new ATOM 0 HD1 TRP A 25 3.321 7.098 -6.954 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.473 7.384 -8.623 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.717 7.466 -3.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.237 7.754 -8.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -2.934 8.009 -4.749 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -3.206 8.051 -7.200 1.00 0.00 H new ATOM 377 N LEU A 26 0.907 10.083 -4.167 1.00 0.00 N ATOM 378 CA LEU A 26 0.347 11.197 -4.948 1.00 0.00 C ATOM 379 C LEU A 26 0.832 12.547 -4.452 1.00 0.00 C ATOM 380 O LEU A 26 0.934 13.437 -5.281 1.00 0.00 O ATOM 381 CB LEU A 26 -1.214 11.088 -5.055 1.00 0.00 C ATOM 382 CG LEU A 26 -1.990 12.416 -5.343 1.00 0.00 C ATOM 383 CD1 LEU A 26 -3.379 12.093 -5.964 1.00 0.00 C ATOM 384 CD2 LEU A 26 -2.223 13.271 -4.056 1.00 0.00 C ATOM 0 H LEU A 26 0.246 9.656 -3.518 1.00 0.00 H new ATOM 0 HA LEU A 26 0.728 11.116 -5.966 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.453 10.376 -5.845 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.591 10.668 -4.122 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.372 12.992 -6.032 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.914 13.022 -6.162 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.242 11.547 -6.897 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.956 11.483 -5.268 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.765 14.180 -4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.805 12.695 -3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.262 13.536 -3.616 1.00 0.00 H new ATOM 396 N ILE A 27 1.124 12.745 -3.142 1.00 0.00 N ATOM 397 CA ILE A 27 1.623 14.036 -2.646 1.00 0.00 C ATOM 398 C ILE A 27 3.093 13.929 -2.296 1.00 0.00 C ATOM 399 O ILE A 27 3.883 14.701 -2.819 1.00 0.00 O ATOM 400 CB ILE A 27 0.765 14.702 -1.511 1.00 0.00 C ATOM 401 CG1 ILE A 27 1.548 15.902 -0.893 1.00 0.00 C ATOM 402 CG2 ILE A 27 0.248 13.735 -0.409 1.00 0.00 C ATOM 403 CD1 ILE A 27 0.738 16.763 0.116 1.00 0.00 C ATOM 0 H ILE A 27 1.021 12.030 -2.422 1.00 0.00 H new ATOM 0 HA ILE A 27 1.509 14.739 -3.471 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.145 15.054 -1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.435 15.517 -0.390 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.894 16.546 -1.702 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.332 14.296 0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.383 12.970 -0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.096 13.260 0.085 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.366 17.571 0.491 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.135 17.183 -0.383 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.414 16.139 0.949 1.00 0.00 H new ATOM 415 N GLN A 28 3.493 12.999 -1.403 1.00 0.00 N ATOM 416 CA GLN A 28 4.866 12.979 -0.908 1.00 0.00 C ATOM 417 C GLN A 28 5.810 12.809 -2.084 1.00 0.00 C ATOM 418 O GLN A 28 6.727 13.606 -2.220 1.00 0.00 O ATOM 419 CB GLN A 28 5.139 11.862 0.157 1.00 0.00 C ATOM 420 CG GLN A 28 6.154 12.314 1.237 1.00 0.00 C ATOM 421 CD GLN A 28 7.396 12.912 0.626 1.00 0.00 C ATOM 422 OE1 GLN A 28 8.194 12.163 0.085 1.00 0.00 O ATOM 423 NE2 GLN A 28 7.598 14.248 0.692 1.00 0.00 N ATOM 0 H GLN A 28 2.890 12.270 -1.022 1.00 0.00 H new ATOM 0 HA GLN A 28 5.035 13.928 -0.399 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.201 11.584 0.637 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.517 10.971 -0.344 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.684 13.046 1.893 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.429 11.460 1.857 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.911 14.846 1.152 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.437 14.658 0.282 1.00 0.00 H new ATOM 432 N THR A 29 5.603 11.760 -2.920 1.00 0.00 N ATOM 433 CA THR A 29 6.528 11.460 -4.017 1.00 0.00 C ATOM 434 C THR A 29 5.838 11.777 -5.324 1.00 0.00 C ATOM 435 O THR A 29 5.570 10.876 -6.101 1.00 0.00 O ATOM 436 CB THR A 29 6.955 9.971 -3.883 1.00 0.00 C ATOM 437 OG1 THR A 29 7.334 9.748 -2.513 1.00 0.00 O ATOM 438 CG2 THR A 29 8.125 9.613 -4.848 1.00 0.00 C ATOM 0 H THR A 29 4.811 11.121 -2.849 1.00 0.00 H new ATOM 0 HA THR A 29 7.434 12.065 -3.983 1.00 0.00 H new ATOM 0 HB THR A 29 6.122 9.326 -4.161 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.607 8.814 -2.397 1.00 0.00 H new ATOM 0 HG21 THR A 29 8.392 8.564 -4.722 1.00 0.00 H new ATOM 0 HG22 THR A 29 7.813 9.787 -5.878 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.989 10.237 -4.620 1.00 0.00 H new ATOM 446 N LYS A 30 5.551 13.075 -5.570 1.00 0.00 N ATOM 447 CA LYS A 30 4.869 13.494 -6.803 1.00 0.00 C ATOM 448 C LYS A 30 4.760 15.007 -6.802 1.00 0.00 C ATOM 449 O LYS A 30 5.313 15.648 -7.682 1.00 0.00 O ATOM 450 CB LYS A 30 3.447 12.858 -6.910 1.00 0.00 C ATOM 451 CG LYS A 30 3.298 11.708 -7.960 1.00 0.00 C ATOM 452 CD LYS A 30 2.822 12.218 -9.348 1.00 0.00 C ATOM 453 CE LYS A 30 2.689 11.047 -10.363 1.00 0.00 C ATOM 454 NZ LYS A 30 2.065 11.491 -11.631 1.00 0.00 N ATOM 0 H LYS A 30 5.781 13.839 -4.935 1.00 0.00 H new ATOM 0 HA LYS A 30 5.447 13.154 -7.662 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.168 12.470 -5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.734 13.645 -7.156 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.255 11.200 -8.074 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.588 10.970 -7.586 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.861 12.722 -9.243 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.529 12.955 -9.730 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.675 10.630 -10.569 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.091 10.249 -9.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.993 10.684 -12.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.115 11.866 -11.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.649 12.235 -12.064 1.00 0.00 H new ATOM 468 N ILE A 31 4.048 15.578 -5.800 1.00 0.00 N ATOM 469 CA ILE A 31 3.885 17.031 -5.717 1.00 0.00 C ATOM 470 C ILE A 31 5.000 17.587 -4.856 1.00 0.00 C ATOM 471 O ILE A 31 5.755 18.418 -5.338 1.00 0.00 O ATOM 472 CB ILE A 31 2.483 17.417 -5.156 1.00 0.00 C ATOM 473 CG1 ILE A 31 1.364 16.853 -6.085 1.00 0.00 C ATOM 474 CG2 ILE A 31 2.366 18.956 -4.969 1.00 0.00 C ATOM 475 CD1 ILE A 31 -0.062 16.913 -5.465 1.00 0.00 C ATOM 0 H ILE A 31 3.588 15.056 -5.054 1.00 0.00 H new ATOM 0 HA ILE A 31 3.945 17.463 -6.716 1.00 0.00 H new ATOM 0 HB ILE A 31 2.357 16.968 -4.171 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.366 17.412 -7.021 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.599 15.818 -6.332 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.379 19.201 -4.577 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.129 19.297 -4.269 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.507 19.451 -5.930 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.784 16.503 -6.172 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.083 16.329 -4.545 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.319 17.949 -5.244 1.00 0.00 H new ATOM 487 N THR A 32 5.123 17.159 -3.577 1.00 0.00 N ATOM 488 CA THR A 32 6.147 17.734 -2.704 1.00 0.00 C ATOM 489 C THR A 32 7.512 17.357 -3.227 1.00 0.00 C ATOM 490 O THR A 32 8.378 18.219 -3.245 1.00 0.00 O ATOM 491 CB THR A 32 5.980 17.269 -1.228 1.00 0.00 C ATOM 492 OG1 THR A 32 4.794 17.858 -0.668 1.00 0.00 O ATOM 493 CG2 THR A 32 7.159 17.720 -0.330 1.00 0.00 C ATOM 0 H THR A 32 4.541 16.440 -3.147 1.00 0.00 H new ATOM 0 HA THR A 32 6.035 18.818 -2.710 1.00 0.00 H new ATOM 0 HB THR A 32 5.933 16.180 -1.251 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.689 17.563 0.261 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.994 17.371 0.689 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.089 17.299 -0.712 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.224 18.808 -0.335 1.00 0.00 H new ATOM 501 N ASP A 33 7.726 16.088 -3.651 1.00 0.00 N ATOM 502 CA ASP A 33 9.046 15.673 -4.121 1.00 0.00 C ATOM 503 C ASP A 33 8.928 14.778 -5.327 1.00 0.00 C ATOM 504 O ASP A 33 7.840 14.553 -5.832 1.00 0.00 O ATOM 505 CB ASP A 33 9.758 14.930 -2.961 1.00 0.00 C ATOM 506 CG ASP A 33 11.233 14.805 -3.241 1.00 0.00 C ATOM 507 OD1 ASP A 33 11.630 13.841 -3.950 1.00 0.00 O ATOM 508 OD2 ASP A 33 12.008 15.674 -2.755 1.00 0.00 O ATOM 0 H ASP A 33 7.013 15.359 -3.673 1.00 0.00 H new ATOM 0 HA ASP A 33 9.625 16.547 -4.419 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.604 15.470 -2.027 1.00 0.00 H new ATOM 0 HB3 ASP A 33 9.321 13.940 -2.833 1.00 0.00 H new TER 513 ASP A 33