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=-0.14) USER MOD Set 1.2: A 32 THR OG1 : rot -170:sc= 0 USER MOD Set 2.1: A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 11 ASN : amide:sc= -0.0658 K(o=-0.066,f=-2.5!) USER MOD Single : A 1 HIS : no HD1:sc= -1.52 K(o=-1.5,f=0.23) USER MOD Single : A 1 HIS N :NH3+ -132:sc= -0.277 (180deg=-1.95!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 91:sc= 0.135 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 78:sc= 1 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 4.990 -17.766 -10.255 1.00 0.00 N ATOM 2 CA HIS A 1 3.805 -16.956 -10.026 1.00 0.00 C ATOM 3 C HIS A 1 2.648 -17.842 -9.632 1.00 0.00 C ATOM 4 O HIS A 1 2.662 -19.010 -9.985 1.00 0.00 O ATOM 5 CB HIS A 1 3.413 -16.141 -11.287 1.00 0.00 C ATOM 6 CG HIS A 1 4.411 -15.054 -11.600 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.081 -13.798 -11.802 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.747 -15.201 -11.718 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.146 -13.101 -12.047 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.148 -13.853 -12.013 1.00 0.00 N ATOM 0 H1 HIS A 1 5.799 -17.347 -9.753 1.00 0.00 H new ATOM 0 H2 HIS A 1 4.825 -18.730 -9.902 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.195 -17.801 -11.274 1.00 0.00 H new ATOM 0 HA HIS A 1 4.036 -16.255 -9.223 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.332 -16.814 -12.141 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.429 -15.696 -11.138 1.00 0.00 H new ATOM 0 HD2 HIS A 1 6.351 -16.091 -11.618 1.00 0.00 H new ATOM 0 HE1 HIS A 1 5.167 -12.040 -12.249 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.109 -13.552 -12.172 1.00 0.00 H new ATOM 18 N ALA A 2 1.641 -17.298 -8.911 1.00 0.00 N ATOM 19 CA ALA A 2 0.476 -18.098 -8.543 1.00 0.00 C ATOM 20 C ALA A 2 -0.666 -17.192 -8.150 1.00 0.00 C ATOM 21 O ALA A 2 -0.408 -16.040 -7.838 1.00 0.00 O ATOM 22 CB ALA A 2 0.812 -19.031 -7.353 1.00 0.00 C ATOM 0 H ALA A 2 1.620 -16.332 -8.585 1.00 0.00 H new ATOM 0 HA ALA A 2 0.190 -18.703 -9.404 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.068 -19.620 -7.092 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.626 -19.700 -7.633 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.115 -18.431 -6.495 1.00 0.00 H new ATOM 28 N ASP A 3 -1.924 -17.687 -8.158 1.00 0.00 N ATOM 29 CA ASP A 3 -3.045 -16.836 -7.763 1.00 0.00 C ATOM 30 C ASP A 3 -4.213 -17.727 -7.395 1.00 0.00 C ATOM 31 O ASP A 3 -4.488 -18.653 -8.141 1.00 0.00 O ATOM 32 CB ASP A 3 -3.403 -15.835 -8.901 1.00 0.00 C ATOM 33 CG ASP A 3 -3.474 -14.419 -8.386 1.00 0.00 C ATOM 34 OD1 ASP A 3 -2.406 -13.749 -8.342 1.00 0.00 O ATOM 35 OD2 ASP A 3 -4.591 -13.965 -8.020 1.00 0.00 O ATOM 0 H ASP A 3 -2.174 -18.639 -8.425 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.777 -16.232 -6.896 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.656 -15.899 -9.692 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -4.360 -16.111 -9.343 1.00 0.00 H new ATOM 40 N GLY A 4 -4.895 -17.485 -6.254 1.00 0.00 N ATOM 41 CA GLY A 4 -5.934 -18.406 -5.803 1.00 0.00 C ATOM 42 C GLY A 4 -6.474 -17.973 -4.458 1.00 0.00 C ATOM 43 O GLY A 4 -6.516 -16.775 -4.226 1.00 0.00 O ATOM 0 H GLY A 4 -4.743 -16.678 -5.649 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.742 -18.438 -6.533 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.528 -19.415 -5.732 1.00 0.00 H new ATOM 47 N SER A 5 -6.900 -18.902 -3.569 1.00 0.00 N ATOM 48 CA SER A 5 -7.451 -18.471 -2.285 1.00 0.00 C ATOM 49 C SER A 5 -6.373 -17.775 -1.477 1.00 0.00 C ATOM 50 O SER A 5 -6.452 -16.565 -1.335 1.00 0.00 O ATOM 51 CB SER A 5 -8.122 -19.635 -1.504 1.00 0.00 C ATOM 52 OG SER A 5 -8.573 -19.145 -0.228 1.00 0.00 O ATOM 0 H SER A 5 -6.871 -19.911 -3.717 1.00 0.00 H new ATOM 0 HA SER A 5 -8.252 -17.757 -2.477 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.962 -20.034 -2.072 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.414 -20.452 -1.365 1.00 0.00 H new ATOM 0 HG SER A 5 -8.999 -19.873 0.270 1.00 0.00 H new ATOM 58 N PHE A 6 -5.360 -18.504 -0.948 1.00 0.00 N ATOM 59 CA PHE A 6 -4.283 -17.857 -0.197 1.00 0.00 C ATOM 60 C PHE A 6 -3.204 -17.355 -1.130 1.00 0.00 C ATOM 61 O PHE A 6 -2.608 -16.336 -0.817 1.00 0.00 O ATOM 62 CB PHE A 6 -3.654 -18.774 0.894 1.00 0.00 C ATOM 63 CG PHE A 6 -4.318 -18.513 2.254 1.00 0.00 C ATOM 64 CD1 PHE A 6 -5.511 -19.157 2.604 1.00 0.00 C ATOM 65 CD2 PHE A 6 -3.737 -17.614 3.156 1.00 0.00 C ATOM 66 CE1 PHE A 6 -6.096 -18.925 3.850 1.00 0.00 C ATOM 67 CE2 PHE A 6 -4.319 -17.386 4.405 1.00 0.00 C ATOM 68 CZ PHE A 6 -5.499 -18.046 4.754 1.00 0.00 C ATOM 0 H PHE A 6 -5.276 -19.517 -1.030 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.743 -17.015 0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.778 -19.820 0.615 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.582 -18.587 0.963 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.980 -19.836 1.907 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.831 -17.092 2.884 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.014 -19.428 4.115 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.857 -16.700 5.100 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.948 -17.876 5.721 1.00 0.00 H new ATOM 78 N SER A 7 -2.925 -18.023 -2.273 1.00 0.00 N ATOM 79 CA SER A 7 -1.892 -17.520 -3.177 1.00 0.00 C ATOM 80 C SER A 7 -2.143 -16.070 -3.530 1.00 0.00 C ATOM 81 O SER A 7 -1.176 -15.349 -3.722 1.00 0.00 O ATOM 82 CB SER A 7 -1.784 -18.353 -4.484 1.00 0.00 C ATOM 83 OG SER A 7 -1.177 -19.635 -4.248 1.00 0.00 O ATOM 0 H SER A 7 -3.388 -18.880 -2.575 1.00 0.00 H new ATOM 0 HA SER A 7 -0.948 -17.612 -2.640 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.778 -18.493 -4.909 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.197 -17.802 -5.219 1.00 0.00 H new ATOM 0 HG SER A 7 -1.126 -20.133 -5.090 1.00 0.00 H new ATOM 89 N ASP A 8 -3.412 -15.605 -3.611 1.00 0.00 N ATOM 90 CA ASP A 8 -3.647 -14.187 -3.880 1.00 0.00 C ATOM 91 C ASP A 8 -3.299 -13.402 -2.636 1.00 0.00 C ATOM 92 O ASP A 8 -2.629 -12.386 -2.745 1.00 0.00 O ATOM 93 CB ASP A 8 -5.115 -13.883 -4.280 1.00 0.00 C ATOM 94 CG ASP A 8 -5.267 -12.417 -4.599 1.00 0.00 C ATOM 95 OD1 ASP A 8 -4.791 -11.997 -5.688 1.00 0.00 O ATOM 96 OD2 ASP A 8 -5.859 -11.677 -3.766 1.00 0.00 O ATOM 0 H ASP A 8 -4.251 -16.173 -3.498 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.021 -13.900 -4.725 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.397 -14.483 -5.145 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.787 -14.159 -3.467 1.00 0.00 H new ATOM 101 N GLU A 9 -3.734 -13.867 -1.440 1.00 0.00 N ATOM 102 CA GLU A 9 -3.383 -13.172 -0.202 1.00 0.00 C ATOM 103 C GLU A 9 -1.900 -13.231 0.093 1.00 0.00 C ATOM 104 O GLU A 9 -1.484 -12.553 1.019 1.00 0.00 O ATOM 105 CB GLU A 9 -4.139 -13.740 1.035 1.00 0.00 C ATOM 106 CG GLU A 9 -5.666 -13.473 0.971 1.00 0.00 C ATOM 107 CD GLU A 9 -5.951 -12.016 1.242 1.00 0.00 C ATOM 108 OE1 GLU A 9 -5.911 -11.619 2.438 1.00 0.00 O ATOM 109 OE2 GLU A 9 -6.212 -11.259 0.268 1.00 0.00 O ATOM 0 H GLU A 9 -4.312 -14.698 -1.318 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.683 -12.138 -0.370 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.964 -14.814 1.103 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.733 -13.293 1.942 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.050 -13.750 -0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.182 -14.095 1.703 1.00 0.00 H new ATOM 116 N MET A 10 -1.060 -14.001 -0.635 1.00 0.00 N ATOM 117 CA MET A 10 0.368 -14.012 -0.325 1.00 0.00 C ATOM 118 C MET A 10 0.935 -12.605 -0.353 1.00 0.00 C ATOM 119 O MET A 10 1.704 -12.280 0.539 1.00 0.00 O ATOM 120 CB MET A 10 1.126 -14.986 -1.271 1.00 0.00 C ATOM 121 CG MET A 10 2.625 -15.157 -0.908 1.00 0.00 C ATOM 122 SD MET A 10 3.597 -13.734 -1.509 1.00 0.00 S ATOM 123 CE MET A 10 3.982 -14.283 -3.204 1.00 0.00 C ATOM 0 H MET A 10 -1.342 -14.599 -1.412 1.00 0.00 H new ATOM 0 HA MET A 10 0.508 -14.385 0.689 1.00 0.00 H new ATOM 0 HB2 MET A 10 0.639 -15.961 -1.242 1.00 0.00 H new ATOM 0 HB3 MET A 10 1.047 -14.621 -2.295 1.00 0.00 H new ATOM 0 HG2 MET A 10 2.735 -15.249 0.173 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.008 -16.078 -1.347 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.575 -13.520 -3.708 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.547 -15.214 -3.165 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.055 -14.444 -3.754 1.00 0.00 H new ATOM 133 N ASN A 11 0.570 -11.745 -1.337 1.00 0.00 N ATOM 134 CA ASN A 11 1.070 -10.364 -1.344 1.00 0.00 C ATOM 135 C ASN A 11 0.379 -9.453 -0.344 1.00 0.00 C ATOM 136 O ASN A 11 0.770 -8.298 -0.275 1.00 0.00 O ATOM 137 CB ASN A 11 1.022 -9.726 -2.763 1.00 0.00 C ATOM 138 CG ASN A 11 2.057 -10.338 -3.682 1.00 0.00 C ATOM 139 OD1 ASN A 11 2.327 -11.522 -3.559 1.00 0.00 O ATOM 140 ND2 ASN A 11 2.656 -9.558 -4.612 1.00 0.00 N ATOM 0 H ASN A 11 -0.051 -11.982 -2.111 1.00 0.00 H new ATOM 0 HA ASN A 11 2.110 -10.451 -1.031 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.029 -9.862 -3.191 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.192 -8.652 -2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.357 -9.956 -5.237 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.407 -8.572 -4.688 1.00 0.00 H new ATOM 147 N THR A 12 -0.620 -9.903 0.454 1.00 0.00 N ATOM 148 CA THR A 12 -1.210 -9.028 1.470 1.00 0.00 C ATOM 149 C THR A 12 -0.140 -8.376 2.322 1.00 0.00 C ATOM 150 O THR A 12 -0.374 -7.274 2.796 1.00 0.00 O ATOM 151 CB THR A 12 -2.198 -9.815 2.378 1.00 0.00 C ATOM 152 OG1 THR A 12 -3.177 -10.485 1.568 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.922 -8.915 3.416 1.00 0.00 C ATOM 0 H THR A 12 -1.018 -10.841 0.410 1.00 0.00 H new ATOM 0 HA THR A 12 -1.760 -8.247 0.945 1.00 0.00 H new ATOM 0 HB THR A 12 -1.601 -10.536 2.936 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.860 -11.387 1.351 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.597 -9.524 4.018 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.185 -8.442 4.064 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.494 -8.147 2.895 1.00 0.00 H new ATOM 161 N ILE A 13 1.038 -9.014 2.522 1.00 0.00 N ATOM 162 CA ILE A 13 2.112 -8.368 3.279 1.00 0.00 C ATOM 163 C ILE A 13 2.233 -6.924 2.842 1.00 0.00 C ATOM 164 O ILE A 13 2.225 -6.043 3.689 1.00 0.00 O ATOM 165 CB ILE A 13 3.514 -9.041 3.110 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.557 -10.556 3.500 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.600 -8.233 3.884 1.00 0.00 C ATOM 168 CD1 ILE A 13 2.963 -10.880 4.896 1.00 0.00 C ATOM 0 H ILE A 13 1.256 -9.949 2.177 1.00 0.00 H new ATOM 0 HA ILE A 13 1.833 -8.463 4.328 1.00 0.00 H new ATOM 0 HB ILE A 13 3.730 -9.016 2.042 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.014 -11.127 2.747 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.592 -10.896 3.472 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.570 -8.713 3.757 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.645 -7.216 3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.345 -8.204 4.943 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.035 -11.952 5.082 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.520 -10.341 5.662 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.917 -10.576 4.926 1.00 0.00 H new ATOM 180 N LEU A 14 2.347 -6.663 1.519 1.00 0.00 N ATOM 181 CA LEU A 14 2.526 -5.289 1.067 1.00 0.00 C ATOM 182 C LEU A 14 1.261 -4.494 1.291 1.00 0.00 C ATOM 183 O LEU A 14 1.374 -3.319 1.596 1.00 0.00 O ATOM 184 CB LEU A 14 2.943 -5.169 -0.425 1.00 0.00 C ATOM 185 CG LEU A 14 4.261 -5.922 -0.794 1.00 0.00 C ATOM 186 CD1 LEU A 14 4.612 -5.645 -2.283 1.00 0.00 C ATOM 187 CD2 LEU A 14 5.460 -5.520 0.110 1.00 0.00 C ATOM 0 H LEU A 14 2.318 -7.366 0.780 1.00 0.00 H new ATOM 0 HA LEU A 14 3.346 -4.887 1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.134 -5.553 -1.047 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.061 -4.114 -0.672 1.00 0.00 H new ATOM 0 HG LEU A 14 4.084 -6.985 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.531 -6.169 -2.544 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.800 -5.997 -2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.750 -4.574 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.347 -6.076 -0.194 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.649 -4.451 0.010 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.226 -5.751 1.149 1.00 0.00 H new ATOM 199 N ASP A 15 0.053 -5.084 1.145 1.00 0.00 N ATOM 200 CA ASP A 15 -1.172 -4.301 1.325 1.00 0.00 C ATOM 201 C ASP A 15 -1.130 -3.473 2.593 1.00 0.00 C ATOM 202 O ASP A 15 -1.580 -2.340 2.551 1.00 0.00 O ATOM 203 CB ASP A 15 -2.438 -5.201 1.357 1.00 0.00 C ATOM 204 CG ASP A 15 -3.739 -4.439 1.379 1.00 0.00 C ATOM 205 OD1 ASP A 15 -3.734 -3.195 1.175 1.00 0.00 O ATOM 206 OD2 ASP A 15 -4.795 -5.094 1.597 1.00 0.00 O ATOM 0 H ASP A 15 -0.090 -6.066 0.911 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.230 -3.636 0.463 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.428 -5.854 0.485 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.391 -5.843 2.237 1.00 0.00 H new ATOM 211 N ASN A 16 -0.602 -3.992 3.728 1.00 0.00 N ATOM 212 CA ASN A 16 -0.587 -3.190 4.954 1.00 0.00 C ATOM 213 C ASN A 16 0.282 -1.966 4.749 1.00 0.00 C ATOM 214 O ASN A 16 -0.245 -0.865 4.694 1.00 0.00 O ATOM 215 CB ASN A 16 -0.126 -3.976 6.219 1.00 0.00 C ATOM 216 CG ASN A 16 -1.260 -4.684 6.931 1.00 0.00 C ATOM 217 OD1 ASN A 16 -1.432 -4.467 8.121 1.00 0.00 O ATOM 218 ND2 ASN A 16 -2.054 -5.539 6.248 1.00 0.00 N ATOM 0 H ASN A 16 -0.198 -4.925 3.812 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.619 -2.897 5.147 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.626 -4.710 5.928 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.354 -3.285 6.912 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.816 -6.019 6.726 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.891 -5.704 5.255 1.00 0.00 H new ATOM 225 N LEU A 17 1.621 -2.125 4.643 1.00 0.00 N ATOM 226 CA LEU A 17 2.491 -0.950 4.524 1.00 0.00 C ATOM 227 C LEU A 17 2.107 -0.085 3.343 1.00 0.00 C ATOM 228 O LEU A 17 2.239 1.126 3.437 1.00 0.00 O ATOM 229 CB LEU A 17 4.001 -1.344 4.495 1.00 0.00 C ATOM 230 CG LEU A 17 4.435 -2.172 3.242 1.00 0.00 C ATOM 231 CD1 LEU A 17 4.913 -1.270 2.067 1.00 0.00 C ATOM 232 CD2 LEU A 17 5.560 -3.183 3.609 1.00 0.00 C ATOM 0 H LEU A 17 2.102 -3.024 4.638 1.00 0.00 H new ATOM 0 HA LEU A 17 2.340 -0.348 5.420 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.601 -0.435 4.539 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.230 -1.920 5.392 1.00 0.00 H new ATOM 0 HG LEU A 17 3.549 -2.713 2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.203 -1.896 1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.103 -0.606 1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.769 -0.676 2.389 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.846 -3.748 2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.426 -2.641 3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.197 -3.869 4.374 1.00 0.00 H new ATOM 244 N ALA A 18 1.628 -0.681 2.228 1.00 0.00 N ATOM 245 CA ALA A 18 1.263 0.112 1.057 1.00 0.00 C ATOM 246 C ALA A 18 0.023 0.921 1.351 1.00 0.00 C ATOM 247 O ALA A 18 -0.032 2.075 0.953 1.00 0.00 O ATOM 248 CB ALA A 18 0.995 -0.782 -0.181 1.00 0.00 C ATOM 0 H ALA A 18 1.491 -1.686 2.125 1.00 0.00 H new ATOM 0 HA ALA A 18 2.103 0.770 0.834 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.726 -0.155 -1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.893 -1.352 -0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.177 -1.469 0.036 1.00 0.00 H new ATOM 254 N ALA A 19 -0.977 0.336 2.052 1.00 0.00 N ATOM 255 CA ALA A 19 -2.179 1.096 2.379 1.00 0.00 C ATOM 256 C ALA A 19 -1.780 2.410 3.007 1.00 0.00 C ATOM 257 O ALA A 19 -2.344 3.433 2.654 1.00 0.00 O ATOM 258 CB ALA A 19 -3.114 0.357 3.373 1.00 0.00 C ATOM 0 H ALA A 19 -0.967 -0.627 2.387 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.723 1.238 1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.989 0.974 3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.431 -0.591 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.579 0.168 4.304 1.00 0.00 H new ATOM 264 N ARG A 20 -0.800 2.384 3.939 1.00 0.00 N ATOM 265 CA ARG A 20 -0.393 3.612 4.611 1.00 0.00 C ATOM 266 C ARG A 20 0.554 4.408 3.747 1.00 0.00 C ATOM 267 O ARG A 20 0.524 5.623 3.855 1.00 0.00 O ATOM 268 CB ARG A 20 0.230 3.326 6.003 1.00 0.00 C ATOM 269 CG ARG A 20 -0.656 2.403 6.893 1.00 0.00 C ATOM 270 CD ARG A 20 -2.145 2.844 6.959 1.00 0.00 C ATOM 271 NE ARG A 20 -2.937 2.014 7.862 1.00 0.00 N ATOM 272 CZ ARG A 20 -4.232 2.175 8.045 1.00 0.00 C ATOM 273 NH1 ARG A 20 -4.927 3.117 7.448 1.00 0.00 N ATOM 274 NH2 ARG A 20 -4.862 1.359 8.860 1.00 0.00 N ATOM 0 H ARG A 20 -0.296 1.546 4.228 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.290 4.209 4.774 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.207 2.862 5.868 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.395 4.271 6.521 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.604 1.384 6.509 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.246 2.384 7.903 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.198 3.883 7.285 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.577 2.801 5.959 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.464 1.272 8.377 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.465 3.765 6.810 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.928 3.200 7.623 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.349 0.618 9.337 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.864 1.467 9.015 1.00 0.00 H new ATOM 288 N ASP A 21 1.386 3.788 2.880 1.00 0.00 N ATOM 289 CA ASP A 21 2.256 4.588 2.021 1.00 0.00 C ATOM 290 C ASP A 21 1.437 5.651 1.326 1.00 0.00 C ATOM 291 O ASP A 21 1.827 6.809 1.361 1.00 0.00 O ATOM 292 CB ASP A 21 2.978 3.735 0.944 1.00 0.00 C ATOM 293 CG ASP A 21 3.873 4.603 0.097 1.00 0.00 C ATOM 294 OD1 ASP A 21 3.355 5.233 -0.865 1.00 0.00 O ATOM 295 OD2 ASP A 21 5.099 4.663 0.387 1.00 0.00 O ATOM 0 H ASP A 21 1.466 2.778 2.765 1.00 0.00 H new ATOM 0 HA ASP A 21 3.017 5.034 2.662 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.568 2.954 1.425 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.242 3.236 0.313 1.00 0.00 H new ATOM 300 N PHE A 22 0.301 5.279 0.687 1.00 0.00 N ATOM 301 CA PHE A 22 -0.480 6.282 -0.032 1.00 0.00 C ATOM 302 C PHE A 22 -1.221 7.155 0.958 1.00 0.00 C ATOM 303 O PHE A 22 -1.245 8.362 0.772 1.00 0.00 O ATOM 304 CB PHE A 22 -1.449 5.674 -1.087 1.00 0.00 C ATOM 305 CG PHE A 22 -2.803 5.287 -0.482 1.00 0.00 C ATOM 306 CD1 PHE A 22 -3.775 6.275 -0.277 1.00 0.00 C ATOM 307 CD2 PHE A 22 -3.089 3.959 -0.141 1.00 0.00 C ATOM 308 CE1 PHE A 22 -5.017 5.943 0.271 1.00 0.00 C ATOM 309 CE2 PHE A 22 -4.341 3.625 0.384 1.00 0.00 C ATOM 310 CZ PHE A 22 -5.299 4.617 0.605 1.00 0.00 C ATOM 0 H PHE A 22 -0.073 4.330 0.660 1.00 0.00 H new ATOM 0 HA PHE A 22 0.222 6.891 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.605 6.394 -1.890 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.989 4.793 -1.534 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.563 7.300 -0.544 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.342 3.192 -0.284 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.758 6.711 0.436 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.568 2.596 0.620 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.256 4.359 1.033 1.00 0.00 H new ATOM 320 N ILE A 23 -1.838 6.585 2.021 1.00 0.00 N ATOM 321 CA ILE A 23 -2.610 7.423 2.950 1.00 0.00 C ATOM 322 C ILE A 23 -1.717 8.517 3.508 1.00 0.00 C ATOM 323 O ILE A 23 -2.189 9.634 3.653 1.00 0.00 O ATOM 324 CB ILE A 23 -3.348 6.623 4.083 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.899 6.797 4.044 1.00 0.00 C ATOM 326 CG2 ILE A 23 -2.780 6.884 5.511 1.00 0.00 C ATOM 327 CD1 ILE A 23 -5.402 8.221 4.408 1.00 0.00 C ATOM 0 H ILE A 23 -1.816 5.590 2.245 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.419 7.874 2.376 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.137 5.578 3.858 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.254 6.545 3.045 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.349 6.081 4.732 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.341 6.297 6.238 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.730 6.595 5.543 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.872 7.943 5.751 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.490 8.247 4.354 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.083 8.472 5.419 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.987 8.944 3.706 1.00 0.00 H new ATOM 339 N ASN A 24 -0.432 8.216 3.821 1.00 0.00 N ATOM 340 CA ASN A 24 0.482 9.217 4.379 1.00 0.00 C ATOM 341 C ASN A 24 1.186 10.018 3.299 1.00 0.00 C ATOM 342 O ASN A 24 2.006 10.839 3.671 1.00 0.00 O ATOM 343 CB ASN A 24 1.499 8.571 5.379 1.00 0.00 C ATOM 344 CG ASN A 24 1.221 8.985 6.808 1.00 0.00 C ATOM 345 OD1 ASN A 24 0.432 8.326 7.467 1.00 0.00 O ATOM 346 ND2 ASN A 24 1.847 10.073 7.312 1.00 0.00 N ATOM 0 H ASN A 24 -0.017 7.293 3.694 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.127 9.923 4.943 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.448 7.485 5.299 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.513 8.864 5.106 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.666 10.367 8.272 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.500 10.600 6.732 1.00 0.00 H new ATOM 353 N TRP A 25 0.901 9.832 1.986 1.00 0.00 N ATOM 354 CA TRP A 25 1.437 10.728 0.955 1.00 0.00 C ATOM 355 C TRP A 25 0.559 11.960 0.867 1.00 0.00 C ATOM 356 O TRP A 25 1.093 13.055 0.773 1.00 0.00 O ATOM 357 CB TRP A 25 1.566 10.059 -0.451 1.00 0.00 C ATOM 358 CG TRP A 25 1.030 10.921 -1.565 1.00 0.00 C ATOM 359 CD1 TRP A 25 1.559 12.061 -2.046 1.00 0.00 C ATOM 360 CD2 TRP A 25 -0.226 10.656 -2.358 1.00 0.00 C ATOM 361 NE1 TRP A 25 0.808 12.516 -3.016 1.00 0.00 N ATOM 362 CE2 TRP A 25 -0.251 11.714 -3.247 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.214 9.673 -2.351 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -1.259 11.838 -4.206 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.234 9.783 -3.306 1.00 0.00 C ATOM 366 CH2 TRP A 25 -2.248 10.846 -4.225 1.00 0.00 C ATOM 0 H TRP A 25 0.312 9.080 1.629 1.00 0.00 H new ATOM 0 HA TRP A 25 2.451 10.994 1.255 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.615 9.834 -0.645 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.032 9.109 -0.445 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.464 12.528 -1.687 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.000 13.373 -3.534 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.194 8.861 -1.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.275 12.663 -4.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.019 9.042 -3.336 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -3.037 10.899 -4.961 1.00 0.00 H new ATOM 377 N LEU A 26 -0.784 11.798 0.868 1.00 0.00 N ATOM 378 CA LEU A 26 -1.670 12.950 0.700 1.00 0.00 C ATOM 379 C LEU A 26 -1.255 14.068 1.636 1.00 0.00 C ATOM 380 O LEU A 26 -1.182 15.208 1.204 1.00 0.00 O ATOM 381 CB LEU A 26 -3.164 12.608 0.977 1.00 0.00 C ATOM 382 CG LEU A 26 -3.823 11.575 0.007 1.00 0.00 C ATOM 383 CD1 LEU A 26 -5.252 11.223 0.509 1.00 0.00 C ATOM 384 CD2 LEU A 26 -3.900 12.101 -1.453 1.00 0.00 C ATOM 0 H LEU A 26 -1.259 10.902 0.981 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.579 13.258 -0.341 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.245 12.224 1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.741 13.532 0.938 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.194 10.685 0.003 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.709 10.503 -0.170 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.191 10.792 1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.860 12.127 0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.366 11.347 -2.087 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.494 13.015 -1.480 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.894 12.311 -1.818 1.00 0.00 H new ATOM 396 N ILE A 27 -0.979 13.757 2.924 1.00 0.00 N ATOM 397 CA ILE A 27 -0.596 14.811 3.866 1.00 0.00 C ATOM 398 C ILE A 27 0.677 15.503 3.425 1.00 0.00 C ATOM 399 O ILE A 27 0.761 16.705 3.617 1.00 0.00 O ATOM 400 CB ILE A 27 -0.506 14.345 5.357 1.00 0.00 C ATOM 401 CG1 ILE A 27 0.625 13.300 5.623 1.00 0.00 C ATOM 402 CG2 ILE A 27 -1.885 13.803 5.838 1.00 0.00 C ATOM 403 CD1 ILE A 27 1.983 13.944 6.017 1.00 0.00 C ATOM 0 H ILE A 27 -1.015 12.816 3.316 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.414 15.531 3.842 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.237 15.227 5.938 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.307 12.626 6.419 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.766 12.693 4.729 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.808 13.482 6.877 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.634 14.591 5.756 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.180 12.956 5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.722 13.161 6.187 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.324 14.596 5.212 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.858 14.528 6.929 1.00 0.00 H new ATOM 415 N GLN A 28 1.667 14.783 2.836 1.00 0.00 N ATOM 416 CA GLN A 28 2.924 15.421 2.429 1.00 0.00 C ATOM 417 C GLN A 28 2.908 15.808 0.963 1.00 0.00 C ATOM 418 O GLN A 28 3.964 15.813 0.349 1.00 0.00 O ATOM 419 CB GLN A 28 4.186 14.560 2.758 1.00 0.00 C ATOM 420 CG GLN A 28 4.168 13.174 2.065 1.00 0.00 C ATOM 421 CD GLN A 28 5.543 12.548 1.988 1.00 0.00 C ATOM 422 OE1 GLN A 28 6.276 12.633 2.961 1.00 0.00 O ATOM 423 NE2 GLN A 28 5.917 11.904 0.858 1.00 0.00 N ATOM 0 H GLN A 28 1.613 13.783 2.640 1.00 0.00 H new ATOM 0 HA GLN A 28 2.998 16.330 3.025 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.080 15.103 2.451 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.253 14.420 3.837 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.499 12.508 2.609 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.763 13.280 1.058 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.278 11.853 0.065 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.838 11.469 0.800 1.00 0.00 H new ATOM 432 N THR A 29 1.747 16.145 0.352 1.00 0.00 N ATOM 433 CA THR A 29 1.773 16.497 -1.065 1.00 0.00 C ATOM 434 C THR A 29 2.585 17.758 -1.249 1.00 0.00 C ATOM 435 O THR A 29 3.473 17.752 -2.083 1.00 0.00 O ATOM 436 CB THR A 29 0.356 16.667 -1.669 1.00 0.00 C ATOM 437 OG1 THR A 29 -0.337 15.419 -1.484 1.00 0.00 O ATOM 438 CG2 THR A 29 0.432 17.025 -3.180 1.00 0.00 C ATOM 0 H THR A 29 0.831 16.177 0.800 1.00 0.00 H new ATOM 0 HA THR A 29 2.237 15.671 -1.604 1.00 0.00 H new ATOM 0 HB THR A 29 -0.170 17.483 -1.173 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.644 15.350 -0.556 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.576 17.138 -3.578 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.979 17.959 -3.305 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.947 16.228 -3.717 1.00 0.00 H new ATOM 446 N LYS A 30 2.319 18.857 -0.509 1.00 0.00 N ATOM 447 CA LYS A 30 3.080 20.084 -0.759 1.00 0.00 C ATOM 448 C LYS A 30 4.537 19.877 -0.408 1.00 0.00 C ATOM 449 O LYS A 30 5.385 20.036 -1.272 1.00 0.00 O ATOM 450 CB LYS A 30 2.522 21.358 -0.044 1.00 0.00 C ATOM 451 CG LYS A 30 1.801 22.335 -1.022 1.00 0.00 C ATOM 452 CD LYS A 30 2.776 22.950 -2.081 1.00 0.00 C ATOM 453 CE LYS A 30 2.419 22.571 -3.547 1.00 0.00 C ATOM 454 NZ LYS A 30 3.529 22.900 -4.471 1.00 0.00 N ATOM 0 H LYS A 30 1.618 18.915 0.229 1.00 0.00 H new ATOM 0 HA LYS A 30 2.972 20.282 -1.825 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.825 21.054 0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.342 21.882 0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.000 21.804 -1.536 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.336 23.139 -0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.769 24.036 -1.983 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.791 22.617 -1.865 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.197 21.506 -3.606 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.518 23.102 -3.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.263 22.636 -5.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.723 23.921 -4.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.381 22.374 -4.191 1.00 0.00 H new ATOM 468 N ILE A 31 4.849 19.546 0.865 1.00 0.00 N ATOM 469 CA ILE A 31 6.253 19.492 1.284 1.00 0.00 C ATOM 470 C ILE A 31 7.072 18.585 0.386 1.00 0.00 C ATOM 471 O ILE A 31 8.204 18.951 0.107 1.00 0.00 O ATOM 472 CB ILE A 31 6.411 19.107 2.790 1.00 0.00 C ATOM 473 CG1 ILE A 31 7.839 19.339 3.370 1.00 0.00 C ATOM 474 CG2 ILE A 31 6.013 17.627 3.018 1.00 0.00 C ATOM 475 CD1 ILE A 31 8.278 20.829 3.383 1.00 0.00 C ATOM 0 H ILE A 31 4.170 19.321 1.592 1.00 0.00 H new ATOM 0 HA ILE A 31 6.649 20.502 1.177 1.00 0.00 H new ATOM 0 HB ILE A 31 5.740 19.780 3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.875 18.951 4.388 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.556 18.764 2.784 1.00 0.00 H new ATOM 0 HG21 ILE A 31 6.130 17.377 4.073 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.974 17.480 2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.655 16.981 2.419 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.282 20.909 3.800 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.276 21.218 2.365 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.584 21.407 3.993 1.00 0.00 H new ATOM 487 N THR A 32 6.542 17.422 -0.075 1.00 0.00 N ATOM 488 CA THR A 32 7.318 16.513 -0.925 1.00 0.00 C ATOM 489 C THR A 32 6.864 16.619 -2.367 1.00 0.00 C ATOM 490 O THR A 32 7.680 16.947 -3.212 1.00 0.00 O ATOM 491 CB THR A 32 7.221 15.048 -0.407 1.00 0.00 C ATOM 492 OG1 THR A 32 7.600 14.984 0.979 1.00 0.00 O ATOM 493 CG2 THR A 32 8.093 14.082 -1.255 1.00 0.00 C ATOM 0 H THR A 32 5.594 17.105 0.130 1.00 0.00 H new ATOM 0 HA THR A 32 8.366 16.809 -0.879 1.00 0.00 H new ATOM 0 HB THR A 32 6.184 14.727 -0.506 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.688 14.047 1.251 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.000 13.069 -0.863 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.756 14.103 -2.291 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.136 14.395 -1.206 1.00 0.00 H new ATOM 501 N ASP A 33 5.573 16.342 -2.672 1.00 0.00 N ATOM 502 CA ASP A 33 5.081 16.449 -4.048 1.00 0.00 C ATOM 503 C ASP A 33 5.799 15.452 -4.920 1.00 0.00 C ATOM 504 O ASP A 33 5.184 14.626 -5.576 1.00 0.00 O ATOM 505 CB ASP A 33 5.255 17.890 -4.605 1.00 0.00 C ATOM 506 CG ASP A 33 4.258 18.166 -5.704 1.00 0.00 C ATOM 507 OD1 ASP A 33 4.315 17.461 -6.748 1.00 0.00 O ATOM 508 OD2 ASP A 33 3.411 19.084 -5.533 1.00 0.00 O ATOM 0 H ASP A 33 4.873 16.049 -1.991 1.00 0.00 H new ATOM 0 HA ASP A 33 4.014 16.227 -4.050 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.125 18.614 -3.800 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.268 18.017 -4.987 1.00 0.00 H new TER 513 ASP A 33