USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 238 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 GLN : amide:sc= -0.767 K(o=-0.77,f=-0.094) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -98:sc= 0.861 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.232 K(o=-0.23,f=-1.3) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0449 K(o=-0.045,f=-1.2!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.0106 K(o=-0.011,f=-0.98) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.805 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 12.164 9.746 -3.922 1.00 62.52 N ATOM 2 CA GLN A 1 13.226 8.754 -3.807 1.00 60.33 C ATOM 3 C GLN A 1 12.664 7.400 -3.387 1.00 23.32 C ATOM 4 O GLN A 1 13.089 6.823 -2.387 1.00 32.05 O ATOM 5 CB GLN A 1 14.279 9.217 -2.797 1.00 3.54 C ATOM 6 CG GLN A 1 15.524 8.347 -2.774 1.00 31.11 C ATOM 7 CD GLN A 1 16.767 9.095 -3.219 1.00 72.21 C ATOM 8 OE1 GLN A 1 17.802 9.051 -2.554 1.00 41.10 O ATOM 9 NE2 GLN A 1 16.669 9.786 -4.348 1.00 24.13 N ATOM 0 H1 GLN A 1 12.571 10.659 -4.209 1.00 62.52 H new ATOM 0 H2 GLN A 1 11.474 9.435 -4.636 1.00 62.52 H new ATOM 0 H3 GLN A 1 11.688 9.853 -3.004 1.00 62.52 H new ATOM 0 HA GLN A 1 13.694 8.645 -4.786 1.00 60.33 H new ATOM 0 HB2 GLN A 1 14.567 10.242 -3.029 1.00 3.54 H new ATOM 0 HB3 GLN A 1 13.835 9.228 -1.801 1.00 3.54 H new ATOM 0 HG2 GLN A 1 15.677 7.964 -1.765 1.00 31.11 H new ATOM 0 HG3 GLN A 1 15.372 7.484 -3.423 1.00 31.11 H new ATOM 0 HE21 GLN A 1 15.791 9.794 -4.867 1.00 24.13 H new ATOM 0 HE22 GLN A 1 17.472 10.309 -4.697 1.00 24.13 H new ATOM 18 N ASP A 2 11.704 6.900 -4.158 1.00 23.42 N ATOM 19 CA ASP A 2 11.082 5.613 -3.867 1.00 42.25 C ATOM 20 C ASP A 2 11.606 4.532 -4.808 1.00 63.20 C ATOM 21 O ASP A 2 12.198 3.547 -4.368 1.00 31.12 O ATOM 22 CB ASP A 2 9.561 5.719 -3.987 1.00 44.24 C ATOM 23 CG ASP A 2 8.843 4.649 -3.189 1.00 31.15 C ATOM 24 OD1 ASP A 2 9.514 3.926 -2.425 1.00 62.53 O ATOM 25 OD2 ASP A 2 7.606 4.536 -3.328 1.00 60.53 O ATOM 0 H ASP A 2 11.340 7.366 -4.989 1.00 23.42 H new ATOM 0 HA ASP A 2 11.339 5.335 -2.845 1.00 42.25 H new ATOM 0 HB2 ASP A 2 9.240 6.702 -3.643 1.00 44.24 H new ATOM 0 HB3 ASP A 2 9.275 5.639 -5.036 1.00 44.24 H new ATOM 30 N ASP A 3 11.381 4.723 -6.103 1.00 64.32 N ATOM 31 CA ASP A 3 11.831 3.764 -7.106 1.00 12.41 C ATOM 32 C ASP A 3 11.617 2.333 -6.625 1.00 10.34 C ATOM 33 O ASP A 3 12.561 1.563 -6.448 1.00 43.22 O ATOM 34 CB ASP A 3 13.307 3.989 -7.433 1.00 22.00 C ATOM 35 CG ASP A 3 14.188 3.933 -6.200 1.00 64.34 C ATOM 36 OD1 ASP A 3 14.785 2.866 -5.947 1.00 72.21 O ATOM 37 OD2 ASP A 3 14.282 4.956 -5.492 1.00 14.20 O ATOM 0 H ASP A 3 10.890 5.532 -6.483 1.00 64.32 H new ATOM 0 HA ASP A 3 11.240 3.917 -8.009 1.00 12.41 H new ATOM 0 HB2 ASP A 3 13.637 3.234 -8.147 1.00 22.00 H new ATOM 0 HB3 ASP A 3 13.425 4.959 -7.917 1.00 22.00 H new ATOM 41 N PRO A 4 10.344 1.967 -6.403 1.00 70.41 N ATOM 42 CA PRO A 4 9.977 0.627 -5.938 1.00 42.20 C ATOM 43 C PRO A 4 10.201 -0.439 -7.004 1.00 62.43 C ATOM 44 O PRO A 4 10.670 -1.540 -6.709 1.00 31.31 O ATOM 45 CB PRO A 4 8.485 0.758 -5.620 1.00 34.11 C ATOM 46 CG PRO A 4 8.012 1.880 -6.480 1.00 41.54 C ATOM 47 CD PRO A 4 9.169 2.834 -6.591 1.00 42.54 C ATOM 0 HA PRO A 4 10.583 0.311 -5.089 1.00 42.20 H new ATOM 0 HB2 PRO A 4 7.950 -0.165 -5.843 1.00 34.11 H new ATOM 0 HB3 PRO A 4 8.323 0.973 -4.564 1.00 34.11 H new ATOM 0 HG2 PRO A 4 7.710 1.518 -7.463 1.00 41.54 H new ATOM 0 HG3 PRO A 4 7.143 2.370 -6.040 1.00 41.54 H new ATOM 0 HD2 PRO A 4 9.188 3.332 -7.560 1.00 42.54 H new ATOM 0 HD3 PRO A 4 9.120 3.615 -5.832 1.00 42.54 H new ATOM 55 N THR A 5 9.863 -0.108 -8.247 1.00 31.31 N ATOM 56 CA THR A 5 10.028 -1.037 -9.357 1.00 43.21 C ATOM 57 C THR A 5 11.447 -1.589 -9.407 1.00 74.21 C ATOM 58 O THR A 5 11.677 -2.698 -9.890 1.00 63.11 O ATOM 59 CB THR A 5 9.702 -0.365 -10.705 1.00 72.24 C ATOM 60 OG1 THR A 5 9.558 -1.359 -11.726 1.00 11.12 O ATOM 61 CG2 THR A 5 10.796 0.617 -11.097 1.00 12.30 C ATOM 0 H THR A 5 9.473 0.797 -8.509 1.00 31.31 H new ATOM 0 HA THR A 5 9.329 -1.856 -9.189 1.00 43.21 H new ATOM 0 HB THR A 5 8.765 0.182 -10.597 1.00 72.24 H new ATOM 0 HG1 THR A 5 10.395 -1.433 -12.231 1.00 11.12 H new ATOM 0 HG21 THR A 5 10.545 1.079 -12.052 1.00 12.30 H new ATOM 0 HG22 THR A 5 10.884 1.388 -10.332 1.00 12.30 H new ATOM 0 HG23 THR A 5 11.744 0.088 -11.189 1.00 12.30 H new ATOM 69 N CYS A 6 12.398 -0.810 -8.903 1.00 75.33 N ATOM 70 CA CYS A 6 13.797 -1.220 -8.889 1.00 63.31 C ATOM 71 C CYS A 6 13.947 -2.623 -8.304 1.00 3.15 C ATOM 72 O CYS A 6 13.538 -2.882 -7.173 1.00 65.31 O ATOM 73 CB CYS A 6 14.634 -0.227 -8.081 1.00 24.02 C ATOM 74 SG CYS A 6 16.403 -0.217 -8.517 1.00 43.41 S ATOM 0 H CYS A 6 12.225 0.110 -8.498 1.00 75.33 H new ATOM 0 HA CYS A 6 14.156 -1.234 -9.918 1.00 63.31 H new ATOM 0 HB2 CYS A 6 14.230 0.775 -8.226 1.00 24.02 H new ATOM 0 HB3 CYS A 6 14.533 -0.461 -7.021 1.00 24.02 H new ATOM 79 N GLY A 7 14.535 -3.523 -9.086 1.00 71.34 N ATOM 80 CA GLY A 7 14.729 -4.887 -8.629 1.00 4.30 C ATOM 81 C GLY A 7 13.528 -5.769 -8.909 1.00 24.32 C ATOM 82 O GLY A 7 13.549 -6.968 -8.629 1.00 24.42 O ATOM 0 H GLY A 7 14.880 -3.332 -10.027 1.00 71.34 H new ATOM 0 HA2 GLY A 7 15.607 -5.309 -9.117 1.00 4.30 H new ATOM 0 HA3 GLY A 7 14.931 -4.883 -7.558 1.00 4.30 H new ATOM 86 N LYS A 8 12.477 -5.174 -9.463 1.00 40.42 N ATOM 87 CA LYS A 8 11.260 -5.913 -9.782 1.00 24.14 C ATOM 88 C LYS A 8 11.409 -6.663 -11.102 1.00 74.22 C ATOM 89 O LYS A 8 11.748 -6.088 -12.135 1.00 64.50 O ATOM 90 CB LYS A 8 10.066 -4.958 -9.859 1.00 40.00 C ATOM 91 CG LYS A 8 8.758 -5.648 -10.207 1.00 32.15 C ATOM 92 CD LYS A 8 8.258 -5.235 -11.581 1.00 32.44 C ATOM 93 CE LYS A 8 6.740 -5.146 -11.619 1.00 62.35 C ATOM 94 NZ LYS A 8 6.106 -6.492 -11.619 1.00 40.22 N ATOM 0 H LYS A 8 12.443 -4.183 -9.700 1.00 40.42 H new ATOM 0 HA LYS A 8 11.087 -6.640 -8.989 1.00 24.14 H new ATOM 0 HB2 LYS A 8 9.956 -4.450 -8.901 1.00 40.00 H new ATOM 0 HB3 LYS A 8 10.272 -4.191 -10.605 1.00 40.00 H new ATOM 0 HG2 LYS A 8 8.897 -6.729 -10.179 1.00 32.15 H new ATOM 0 HG3 LYS A 8 8.006 -5.404 -9.457 1.00 32.15 H new ATOM 0 HD2 LYS A 8 8.687 -4.270 -11.850 1.00 32.44 H new ATOM 0 HD3 LYS A 8 8.600 -5.954 -12.325 1.00 32.44 H new ATOM 0 HE2 LYS A 8 6.388 -4.579 -10.758 1.00 62.35 H new ATOM 0 HE3 LYS A 8 6.430 -4.599 -12.509 1.00 62.35 H new ATOM 0 HZ1 LYS A 8 5.072 -6.388 -11.645 1.00 40.22 H new ATOM 0 HZ2 LYS A 8 6.422 -7.025 -12.454 1.00 40.22 H new ATOM 0 HZ3 LYS A 8 6.381 -7.005 -10.757 1.00 40.22 H new ATOM 108 N PRO A 9 11.149 -7.979 -11.067 1.00 22.33 N ATOM 109 CA PRO A 9 11.245 -8.835 -12.253 1.00 70.54 C ATOM 110 C PRO A 9 10.148 -8.545 -13.269 1.00 23.24 C ATOM 111 O PRO A 9 9.007 -8.261 -12.903 1.00 3.23 O ATOM 112 CB PRO A 9 11.087 -10.247 -11.684 1.00 12.45 C ATOM 113 CG PRO A 9 10.316 -10.063 -10.423 1.00 34.32 C ATOM 114 CD PRO A 9 10.740 -8.730 -9.869 1.00 11.11 C ATOM 0 HA PRO A 9 12.179 -8.679 -12.793 1.00 70.54 H new ATOM 0 HB2 PRO A 9 10.558 -10.897 -12.380 1.00 12.45 H new ATOM 0 HB3 PRO A 9 12.056 -10.707 -11.492 1.00 12.45 H new ATOM 0 HG2 PRO A 9 9.243 -10.082 -10.615 1.00 34.32 H new ATOM 0 HG3 PRO A 9 10.528 -10.865 -9.716 1.00 34.32 H new ATOM 0 HD2 PRO A 9 9.923 -8.235 -9.343 1.00 11.11 H new ATOM 0 HD3 PRO A 9 11.561 -8.832 -9.159 1.00 11.11 H new ATOM 122 N CYS A 10 10.498 -8.616 -14.550 1.00 60.13 N ATOM 123 CA CYS A 10 9.543 -8.361 -15.621 1.00 54.31 C ATOM 124 C CYS A 10 10.104 -8.805 -16.969 1.00 30.42 C ATOM 125 O CYS A 10 11.275 -9.167 -17.076 1.00 74.52 O ATOM 126 CB CYS A 10 9.185 -6.874 -15.669 1.00 4.31 C ATOM 127 SG CYS A 10 10.626 -5.762 -15.659 1.00 65.54 S ATOM 0 H CYS A 10 11.438 -8.849 -14.871 1.00 60.13 H new ATOM 0 HA CYS A 10 8.642 -8.939 -15.416 1.00 54.31 H new ATOM 0 HB2 CYS A 10 8.597 -6.682 -16.567 1.00 4.31 H new ATOM 0 HB3 CYS A 10 8.550 -6.636 -14.815 1.00 4.31 H new ATOM 132 N ASN A 11 9.260 -8.773 -17.994 1.00 44.32 N ATOM 133 CA ASN A 11 9.672 -9.172 -19.336 1.00 51.33 C ATOM 134 C ASN A 11 9.352 -8.079 -20.351 1.00 3.31 C ATOM 135 O ASN A 11 9.654 -8.210 -21.536 1.00 63.31 O ATOM 136 CB ASN A 11 8.980 -10.476 -19.738 1.00 13.24 C ATOM 137 CG ASN A 11 9.300 -11.617 -18.790 1.00 65.32 C ATOM 138 OD1 ASN A 11 10.276 -11.560 -18.041 1.00 62.34 O ATOM 139 ND2 ASN A 11 8.477 -12.658 -18.819 1.00 73.44 N ATOM 0 H ASN A 11 8.287 -8.475 -17.922 1.00 44.32 H new ATOM 0 HA ASN A 11 10.751 -9.329 -19.326 1.00 51.33 H new ATOM 0 HB2 ASN A 11 7.902 -10.319 -19.763 1.00 13.24 H new ATOM 0 HB3 ASN A 11 9.285 -10.750 -20.748 1.00 13.24 H new ATOM 0 HD21 ASN A 11 8.641 -13.455 -18.204 1.00 73.44 H new ATOM 0 HD22 ASN A 11 7.681 -12.661 -19.456 1.00 73.44 H new ATOM 146 N THR A 12 8.737 -7.000 -19.876 1.00 4.43 N ATOM 147 CA THR A 12 8.374 -5.885 -20.741 1.00 15.33 C ATOM 148 C THR A 12 8.765 -4.551 -20.113 1.00 61.42 C ATOM 149 O THR A 12 9.039 -4.476 -18.915 1.00 53.55 O ATOM 150 CB THR A 12 6.863 -5.874 -21.041 1.00 34.14 C ATOM 151 OG1 THR A 12 6.469 -4.587 -21.528 1.00 1.44 O ATOM 152 CG2 THR A 12 6.062 -6.217 -19.794 1.00 30.03 C ATOM 0 H THR A 12 8.480 -6.875 -18.897 1.00 4.43 H new ATOM 0 HA THR A 12 8.921 -6.019 -21.674 1.00 15.33 H new ATOM 0 HB THR A 12 6.661 -6.627 -21.803 1.00 34.14 H new ATOM 0 HG1 THR A 12 5.508 -4.589 -21.718 1.00 1.44 H new ATOM 0 HG21 THR A 12 4.998 -6.203 -20.030 1.00 30.03 H new ATOM 0 HG22 THR A 12 6.343 -7.210 -19.443 1.00 30.03 H new ATOM 0 HG23 THR A 12 6.270 -5.484 -19.015 1.00 30.03 H new ATOM 160 N MET A 13 8.789 -3.502 -20.928 1.00 72.15 N ATOM 161 CA MET A 13 9.146 -2.172 -20.451 1.00 54.11 C ATOM 162 C MET A 13 7.935 -1.468 -19.846 1.00 3.42 C ATOM 163 O MET A 13 7.876 -0.239 -19.804 1.00 51.23 O ATOM 164 CB MET A 13 9.719 -1.332 -21.595 1.00 53.13 C ATOM 165 CG MET A 13 10.781 -2.057 -22.406 1.00 21.43 C ATOM 166 SD MET A 13 12.152 -0.983 -22.872 1.00 5.11 S ATOM 167 CE MET A 13 13.326 -1.349 -21.571 1.00 63.53 C ATOM 0 H MET A 13 8.565 -3.548 -21.922 1.00 72.15 H new ATOM 0 HA MET A 13 9.905 -2.283 -19.676 1.00 54.11 H new ATOM 0 HB2 MET A 13 8.907 -1.034 -22.258 1.00 53.13 H new ATOM 0 HB3 MET A 13 10.148 -0.418 -21.185 1.00 53.13 H new ATOM 0 HG2 MET A 13 11.164 -2.898 -21.827 1.00 21.43 H new ATOM 0 HG3 MET A 13 10.326 -2.470 -23.306 1.00 21.43 H new ATOM 0 HE1 MET A 13 14.231 -0.760 -21.721 1.00 63.53 H new ATOM 0 HE2 MET A 13 12.887 -1.101 -20.605 1.00 63.53 H new ATOM 0 HE3 MET A 13 13.576 -2.410 -21.594 1.00 63.53 H new ATOM 177 N ASP A 14 6.971 -2.256 -19.382 1.00 40.21 N ATOM 178 CA ASP A 14 5.760 -1.707 -18.780 1.00 55.23 C ATOM 179 C ASP A 14 5.761 -1.921 -17.269 1.00 52.53 C ATOM 180 O ASP A 14 5.041 -1.243 -16.536 1.00 62.54 O ATOM 181 CB ASP A 14 4.520 -2.353 -19.398 1.00 55.31 C ATOM 182 CG ASP A 14 3.900 -1.495 -20.483 1.00 23.15 C ATOM 183 OD1 ASP A 14 4.659 -0.897 -21.274 1.00 75.14 O ATOM 184 OD2 ASP A 14 2.655 -1.422 -20.542 1.00 74.44 O ATOM 0 H ASP A 14 7.004 -3.275 -19.411 1.00 40.21 H new ATOM 0 HA ASP A 14 5.738 -0.635 -18.978 1.00 55.23 H new ATOM 0 HB2 ASP A 14 4.789 -3.323 -19.816 1.00 55.31 H new ATOM 0 HB3 ASP A 14 3.782 -2.536 -18.617 1.00 55.31 H new ATOM 189 N ASP A 15 6.572 -2.869 -16.811 1.00 13.45 N ATOM 190 CA ASP A 15 6.666 -3.171 -15.387 1.00 42.20 C ATOM 191 C ASP A 15 7.763 -2.343 -14.727 1.00 12.51 C ATOM 192 O ASP A 15 8.212 -2.655 -13.623 1.00 62.45 O ATOM 193 CB ASP A 15 6.939 -4.662 -15.179 1.00 74.33 C ATOM 194 CG ASP A 15 5.681 -5.443 -14.860 1.00 12.44 C ATOM 195 OD1 ASP A 15 5.571 -6.603 -15.310 1.00 52.32 O ATOM 196 OD2 ASP A 15 4.804 -4.895 -14.160 1.00 2.32 O ATOM 0 H ASP A 15 7.173 -3.441 -17.404 1.00 13.45 H new ATOM 0 HA ASP A 15 5.714 -2.915 -14.922 1.00 42.20 H new ATOM 0 HB2 ASP A 15 7.400 -5.073 -16.078 1.00 74.33 H new ATOM 0 HB3 ASP A 15 7.656 -4.787 -14.368 1.00 74.33 H new ATOM 201 N CYS A 16 8.191 -1.286 -15.409 1.00 33.33 N ATOM 202 CA CYS A 16 9.237 -0.412 -14.890 1.00 44.31 C ATOM 203 C CYS A 16 9.001 1.033 -15.321 1.00 72.12 C ATOM 204 O CYS A 16 9.903 1.867 -15.248 1.00 34.22 O ATOM 205 CB CYS A 16 10.610 -0.882 -15.372 1.00 43.24 C ATOM 206 SG CYS A 16 11.810 -1.172 -14.034 1.00 14.34 S ATOM 0 H CYS A 16 7.829 -1.014 -16.323 1.00 33.33 H new ATOM 0 HA CYS A 16 9.207 -0.458 -13.801 1.00 44.31 H new ATOM 0 HB2 CYS A 16 10.487 -1.804 -15.941 1.00 43.24 H new ATOM 0 HB3 CYS A 16 11.018 -0.137 -16.056 1.00 43.24 H new ATOM 212 N SER A 17 7.784 1.320 -15.770 1.00 40.31 N ATOM 213 CA SER A 17 7.430 2.662 -16.216 1.00 64.41 C ATOM 214 C SER A 17 6.901 3.499 -15.055 1.00 74.14 C ATOM 215 O SER A 17 5.893 4.192 -15.185 1.00 41.43 O ATOM 216 CB SER A 17 6.383 2.594 -17.329 1.00 21.23 C ATOM 217 OG SER A 17 6.413 3.762 -18.130 1.00 44.23 O ATOM 0 H SER A 17 7.026 0.641 -15.835 1.00 40.31 H new ATOM 0 HA SER A 17 8.331 3.138 -16.604 1.00 64.41 H new ATOM 0 HB2 SER A 17 6.566 1.718 -17.951 1.00 21.23 H new ATOM 0 HB3 SER A 17 5.391 2.474 -16.893 1.00 21.23 H new ATOM 0 HG SER A 17 5.736 3.693 -18.835 1.00 44.23 H new ATOM 223 N ASN A 18 7.589 3.428 -13.920 1.00 72.31 N ATOM 224 CA ASN A 18 7.190 4.178 -12.735 1.00 42.53 C ATOM 225 C ASN A 18 8.411 4.639 -11.946 1.00 23.34 C ATOM 226 O ASN A 18 8.547 5.821 -11.627 1.00 40.42 O ATOM 227 CB ASN A 18 6.287 3.321 -11.845 1.00 33.01 C ATOM 228 CG ASN A 18 5.429 4.158 -10.917 1.00 1.34 C ATOM 229 OD1 ASN A 18 5.898 5.131 -10.326 1.00 61.43 O ATOM 230 ND2 ASN A 18 4.161 3.783 -10.784 1.00 71.31 N ATOM 0 H ASN A 18 8.426 2.858 -13.796 1.00 72.31 H new ATOM 0 HA ASN A 18 6.637 5.059 -13.062 1.00 42.53 H new ATOM 0 HB2 ASN A 18 5.644 2.703 -12.472 1.00 33.01 H new ATOM 0 HB3 ASN A 18 6.902 2.643 -11.254 1.00 33.01 H new ATOM 0 HD21 ASN A 18 3.535 4.308 -10.173 1.00 71.31 H new ATOM 0 HD22 ASN A 18 3.814 2.970 -11.293 1.00 71.31 H new ATOM 237 N GLY A 19 9.298 3.700 -11.634 1.00 11.54 N ATOM 238 CA GLY A 19 10.496 4.029 -10.885 1.00 35.55 C ATOM 239 C GLY A 19 11.248 5.204 -11.481 1.00 64.45 C ATOM 240 O GLY A 19 11.652 5.164 -12.644 1.00 51.32 O ATOM 0 H GLY A 19 9.208 2.716 -11.887 1.00 11.54 H new ATOM 0 HA2 GLY A 19 10.225 4.260 -9.855 1.00 35.55 H new ATOM 0 HA3 GLY A 19 11.152 3.159 -10.855 1.00 35.55 H new ATOM 244 N TRP A 20 11.435 6.251 -10.686 1.00 4.43 N ATOM 245 CA TRP A 20 12.140 7.442 -11.143 1.00 65.11 C ATOM 246 C TRP A 20 13.562 7.099 -11.575 1.00 43.12 C ATOM 247 O TRP A 20 14.031 7.551 -12.621 1.00 14.55 O ATOM 248 CB TRP A 20 12.170 8.498 -10.039 1.00 34.44 C ATOM 249 CG TRP A 20 12.756 7.997 -8.754 1.00 14.54 C ATOM 250 CD1 TRP A 20 12.104 7.306 -7.770 1.00 44.53 C ATOM 251 CD2 TRP A 20 14.107 8.147 -8.310 1.00 20.44 C ATOM 252 NE1 TRP A 20 12.971 7.020 -6.744 1.00 52.34 N ATOM 253 CE2 TRP A 20 14.207 7.524 -7.051 1.00 13.43 C ATOM 254 CE3 TRP A 20 15.247 8.747 -8.856 1.00 13.53 C ATOM 255 CZ2 TRP A 20 15.397 7.486 -6.330 1.00 53.14 C ATOM 256 CZ3 TRP A 20 16.427 8.709 -8.138 1.00 3.21 C ATOM 257 CH2 TRP A 20 16.496 8.080 -6.888 1.00 3.13 C ATOM 0 H TRP A 20 11.108 6.299 -9.721 1.00 4.43 H new ATOM 0 HA TRP A 20 11.605 7.843 -12.004 1.00 65.11 H new ATOM 0 HB2 TRP A 20 12.747 9.356 -10.383 1.00 34.44 H new ATOM 0 HB3 TRP A 20 11.155 8.849 -9.854 1.00 34.44 H new ATOM 0 HD1 TRP A 20 11.061 7.026 -7.796 1.00 44.53 H new ATOM 0 HE1 TRP A 20 12.733 6.514 -5.891 1.00 52.34 H new ATOM 0 HE3 TRP A 20 15.205 9.231 -9.821 1.00 13.53 H new ATOM 0 HZ2 TRP A 20 15.451 7.005 -5.365 1.00 53.14 H new ATOM 0 HZ3 TRP A 20 17.312 9.173 -8.548 1.00 3.21 H new ATOM 0 HH2 TRP A 20 17.435 8.064 -6.355 1.00 3.13 H new ATOM 268 N PHE A 21 14.245 6.297 -10.765 1.00 73.03 N ATOM 269 CA PHE A 21 15.614 5.895 -11.064 1.00 55.13 C ATOM 270 C PHE A 21 15.636 4.638 -11.929 1.00 40.12 C ATOM 271 O PHE A 21 16.105 4.662 -13.067 1.00 20.10 O ATOM 272 CB PHE A 21 16.389 5.647 -9.768 1.00 32.22 C ATOM 273 CG PHE A 21 17.865 5.899 -9.894 1.00 73.15 C ATOM 274 CD1 PHE A 21 18.343 7.168 -10.176 1.00 65.42 C ATOM 275 CD2 PHE A 21 18.774 4.865 -9.732 1.00 15.12 C ATOM 276 CE1 PHE A 21 19.700 7.403 -10.294 1.00 25.30 C ATOM 277 CE2 PHE A 21 20.132 5.094 -9.847 1.00 12.13 C ATOM 278 CZ PHE A 21 20.596 6.365 -10.130 1.00 74.13 C ATOM 0 H PHE A 21 13.873 5.913 -9.897 1.00 73.03 H new ATOM 0 HA PHE A 21 16.091 6.704 -11.617 1.00 55.13 H new ATOM 0 HB2 PHE A 21 15.985 6.288 -8.984 1.00 32.22 H new ATOM 0 HB3 PHE A 21 16.230 4.616 -9.451 1.00 32.22 H new ATOM 0 HD1 PHE A 21 17.647 7.984 -10.305 1.00 65.42 H new ATOM 0 HD2 PHE A 21 18.417 3.869 -9.513 1.00 15.12 H new ATOM 0 HE1 PHE A 21 20.059 8.397 -10.514 1.00 25.30 H new ATOM 0 HE2 PHE A 21 20.830 4.281 -9.716 1.00 12.13 H new ATOM 0 HZ PHE A 21 21.657 6.546 -10.223 1.00 74.13 H new ATOM 288 N CYS A 22 15.124 3.540 -11.382 1.00 31.44 N ATOM 289 CA CYS A 22 15.084 2.273 -12.101 1.00 32.51 C ATOM 290 C CYS A 22 13.872 2.210 -13.025 1.00 10.12 C ATOM 291 O CYS A 22 12.969 1.397 -12.824 1.00 72.15 O ATOM 292 CB CYS A 22 15.052 1.104 -11.115 1.00 4.33 C ATOM 293 SG CYS A 22 16.447 1.078 -9.946 1.00 52.34 S ATOM 0 H CYS A 22 14.731 3.503 -10.442 1.00 31.44 H new ATOM 0 HA CYS A 22 15.985 2.200 -12.710 1.00 32.51 H new ATOM 0 HB2 CYS A 22 14.120 1.144 -10.551 1.00 4.33 H new ATOM 0 HB3 CYS A 22 15.045 0.170 -11.676 1.00 4.33 H new ATOM 299 N GLN A 23 13.857 3.074 -14.034 1.00 2.12 N ATOM 300 CA GLN A 23 12.754 3.116 -14.988 1.00 10.54 C ATOM 301 C GLN A 23 13.038 2.220 -16.189 1.00 60.23 C ATOM 302 O GLN A 23 12.656 2.535 -17.315 1.00 5.11 O ATOM 303 CB GLN A 23 12.510 4.552 -15.454 1.00 61.22 C ATOM 304 CG GLN A 23 11.073 4.821 -15.869 1.00 33.14 C ATOM 305 CD GLN A 23 10.722 6.295 -15.834 1.00 5.03 C ATOM 306 OE1 GLN A 23 11.181 7.075 -16.671 1.00 62.21 O ATOM 307 NE2 GLN A 23 9.904 6.688 -14.865 1.00 23.45 N ATOM 0 H GLN A 23 14.596 3.754 -14.213 1.00 2.12 H new ATOM 0 HA GLN A 23 11.859 2.747 -14.487 1.00 10.54 H new ATOM 0 HB2 GLN A 23 12.782 5.237 -14.651 1.00 61.22 H new ATOM 0 HB3 GLN A 23 13.169 4.769 -16.295 1.00 61.22 H new ATOM 0 HG2 GLN A 23 10.912 4.437 -16.876 1.00 33.14 H new ATOM 0 HG3 GLN A 23 10.400 4.275 -15.208 1.00 33.14 H new ATOM 0 HE21 GLN A 23 9.547 6.009 -14.193 1.00 23.45 H new ATOM 0 HE22 GLN A 23 9.633 7.669 -14.793 1.00 23.45 H new ATOM 316 N ALA A 24 13.711 1.101 -15.940 1.00 72.12 N ATOM 317 CA ALA A 24 14.044 0.159 -17.001 1.00 52.01 C ATOM 318 C ALA A 24 13.888 -1.281 -16.525 1.00 41.20 C ATOM 319 O ALA A 24 14.458 -1.675 -15.506 1.00 21.40 O ATOM 320 CB ALA A 24 15.463 0.401 -17.496 1.00 33.32 C ATOM 0 H ALA A 24 14.036 0.825 -15.013 1.00 72.12 H new ATOM 0 HA ALA A 24 13.350 0.320 -17.826 1.00 52.01 H new ATOM 0 HB1 ALA A 24 15.698 -0.310 -18.288 1.00 33.32 H new ATOM 0 HB2 ALA A 24 15.545 1.417 -17.883 1.00 33.32 H new ATOM 0 HB3 ALA A 24 16.163 0.270 -16.671 1.00 33.32 H new ATOM 326 N CYS A 25 13.112 -2.064 -17.267 1.00 74.31 N ATOM 327 CA CYS A 25 12.879 -3.462 -16.920 1.00 21.45 C ATOM 328 C CYS A 25 14.193 -4.234 -16.865 1.00 71.41 C ATOM 329 O CYS A 25 14.270 -5.306 -16.265 1.00 60.44 O ATOM 330 CB CYS A 25 11.936 -4.109 -17.935 1.00 42.10 C ATOM 331 SG CYS A 25 11.459 -5.819 -17.522 1.00 34.42 S ATOM 0 H CYS A 25 12.633 -1.754 -18.113 1.00 74.31 H new ATOM 0 HA CYS A 25 12.418 -3.495 -15.933 1.00 21.45 H new ATOM 0 HB2 CYS A 25 11.035 -3.501 -18.016 1.00 42.10 H new ATOM 0 HB3 CYS A 25 12.414 -4.103 -18.915 1.00 42.10 H new ATOM 337 N TRP A 26 15.225 -3.683 -17.496 1.00 11.31 N ATOM 338 CA TRP A 26 16.536 -4.320 -17.518 1.00 52.12 C ATOM 339 C TRP A 26 16.448 -5.727 -18.100 1.00 21.13 C ATOM 340 O TRP A 26 16.160 -6.687 -17.387 1.00 11.33 O ATOM 341 CB TRP A 26 17.124 -4.376 -16.106 1.00 4.53 C ATOM 342 CG TRP A 26 17.971 -3.187 -15.769 1.00 74.31 C ATOM 343 CD1 TRP A 26 17.612 -1.872 -15.855 1.00 21.35 C ATOM 344 CD2 TRP A 26 19.322 -3.204 -15.293 1.00 45.31 C ATOM 345 NE1 TRP A 26 18.657 -1.071 -15.463 1.00 12.42 N ATOM 346 CE2 TRP A 26 19.719 -1.865 -15.113 1.00 15.22 C ATOM 347 CE3 TRP A 26 20.234 -4.222 -15.002 1.00 20.53 C ATOM 348 CZ2 TRP A 26 20.987 -1.519 -14.654 1.00 21.04 C ATOM 349 CZ3 TRP A 26 21.494 -3.877 -14.548 1.00 30.24 C ATOM 350 CH2 TRP A 26 21.859 -2.535 -14.377 1.00 71.23 C ATOM 0 H TRP A 26 15.178 -2.797 -17.999 1.00 11.31 H new ATOM 0 HA TRP A 26 17.191 -3.723 -18.153 1.00 52.12 H new ATOM 0 HB2 TRP A 26 16.311 -4.450 -15.384 1.00 4.53 H new ATOM 0 HB3 TRP A 26 17.724 -5.281 -16.005 1.00 4.53 H new ATOM 0 HD1 TRP A 26 16.647 -1.514 -16.183 1.00 21.35 H new ATOM 0 HE1 TRP A 26 18.645 -0.051 -15.437 1.00 12.42 H new ATOM 0 HE3 TRP A 26 19.960 -5.259 -15.129 1.00 20.53 H new ATOM 0 HZ2 TRP A 26 21.272 -0.486 -14.522 1.00 21.04 H new ATOM 0 HZ3 TRP A 26 22.208 -4.655 -14.322 1.00 30.24 H new ATOM 0 HH2 TRP A 26 22.850 -2.298 -14.019 1.00 71.23 H new ATOM 361 N ASN A 27 16.697 -5.841 -19.400 1.00 52.14 N ATOM 362 CA ASN A 27 16.646 -7.131 -20.078 1.00 12.35 C ATOM 363 C ASN A 27 17.896 -7.952 -19.780 1.00 61.15 C ATOM 364 O ASN A 27 18.004 -9.108 -20.189 1.00 34.32 O ATOM 365 CB ASN A 27 16.501 -6.931 -21.589 1.00 12.41 C ATOM 366 CG ASN A 27 15.051 -6.842 -22.023 1.00 45.23 C ATOM 367 OD1 ASN A 27 14.159 -6.622 -21.204 1.00 12.33 O ATOM 368 ND2 ASN A 27 14.810 -7.014 -23.318 1.00 64.03 N ATOM 0 H ASN A 27 16.936 -5.056 -20.005 1.00 52.14 H new ATOM 0 HA ASN A 27 15.778 -7.675 -19.705 1.00 12.35 H new ATOM 0 HB2 ASN A 27 17.022 -6.020 -21.884 1.00 12.41 H new ATOM 0 HB3 ASN A 27 16.984 -7.758 -22.110 1.00 12.41 H new ATOM 0 HD21 ASN A 27 13.854 -6.966 -23.670 1.00 64.03 H new ATOM 0 HD22 ASN A 27 15.581 -7.194 -23.961 1.00 64.03 H new ATOM 375 N SER A 28 18.839 -7.347 -19.063 1.00 63.30 N ATOM 376 CA SER A 28 20.083 -8.021 -18.713 1.00 50.34 C ATOM 377 C SER A 28 19.816 -9.221 -17.810 1.00 4.12 C ATOM 378 O SER A 28 20.488 -10.248 -17.908 1.00 52.23 O ATOM 379 CB SER A 28 21.037 -7.048 -18.018 1.00 53.41 C ATOM 380 OG SER A 28 21.736 -7.685 -16.962 1.00 3.42 O ATOM 0 H SER A 28 18.764 -6.392 -18.714 1.00 63.30 H new ATOM 0 HA SER A 28 20.545 -8.377 -19.634 1.00 50.34 H new ATOM 0 HB2 SER A 28 21.749 -6.652 -18.742 1.00 53.41 H new ATOM 0 HB3 SER A 28 20.475 -6.200 -17.627 1.00 53.41 H new ATOM 0 HG SER A 28 22.340 -7.042 -16.535 1.00 3.42 H new ATOM 386 N ARG A 29 18.828 -9.084 -16.932 1.00 41.31 N ATOM 387 CA ARG A 29 18.471 -10.156 -16.010 1.00 45.40 C ATOM 388 C ARG A 29 16.965 -10.186 -15.769 1.00 53.22 C ATOM 389 O ARG A 29 16.486 -10.835 -14.838 1.00 3.05 O ATOM 390 CB ARG A 29 19.207 -9.980 -14.681 1.00 73.34 C ATOM 391 CG ARG A 29 19.143 -8.566 -14.131 1.00 22.41 C ATOM 392 CD ARG A 29 20.153 -8.354 -13.014 1.00 3.51 C ATOM 393 NE ARG A 29 21.454 -7.932 -13.525 1.00 53.41 N ATOM 394 CZ ARG A 29 22.502 -7.682 -12.749 1.00 53.05 C ATOM 395 NH1 ARG A 29 22.403 -7.812 -11.433 1.00 54.15 N ATOM 396 NH2 ARG A 29 23.653 -7.302 -13.288 1.00 61.34 N ATOM 0 H ARG A 29 18.260 -8.242 -16.839 1.00 41.31 H new ATOM 0 HA ARG A 29 18.769 -11.103 -16.460 1.00 45.40 H new ATOM 0 HB2 ARG A 29 18.783 -10.665 -13.947 1.00 73.34 H new ATOM 0 HB3 ARG A 29 20.251 -10.262 -14.814 1.00 73.34 H new ATOM 0 HG2 ARG A 29 19.333 -7.854 -14.934 1.00 22.41 H new ATOM 0 HG3 ARG A 29 18.139 -8.365 -13.757 1.00 22.41 H new ATOM 0 HD2 ARG A 29 19.775 -7.602 -12.321 1.00 3.51 H new ATOM 0 HD3 ARG A 29 20.268 -9.279 -12.449 1.00 3.51 H new ATOM 0 HE ARG A 29 21.564 -7.823 -14.533 1.00 53.41 H new ATOM 0 HH11 ARG A 29 21.520 -8.105 -11.014 1.00 54.15 H new ATOM 0 HH12 ARG A 29 23.210 -7.619 -10.839 1.00 54.15 H new ATOM 0 HH21 ARG A 29 23.734 -7.202 -14.300 1.00 61.34 H new ATOM 0 HH22 ARG A 29 24.457 -7.110 -12.691 1.00 61.34 H new ATOM 410 N LYS A 30 16.221 -9.479 -16.614 1.00 55.53 N ATOM 411 CA LYS A 30 14.768 -9.425 -16.494 1.00 61.53 C ATOM 412 C LYS A 30 14.355 -8.810 -15.161 1.00 30.32 C ATOM 413 O LYS A 30 13.202 -8.925 -14.743 1.00 30.45 O ATOM 414 CB LYS A 30 14.173 -10.828 -16.628 1.00 1.21 C ATOM 415 CG LYS A 30 14.184 -11.360 -18.051 1.00 13.01 C ATOM 416 CD LYS A 30 14.688 -12.792 -18.105 1.00 0.11 C ATOM 417 CE LYS A 30 15.317 -13.110 -19.453 1.00 74.04 C ATOM 418 NZ LYS A 30 14.308 -13.121 -20.548 1.00 73.12 N ATOM 0 H LYS A 30 16.600 -8.936 -17.389 1.00 55.53 H new ATOM 0 HA LYS A 30 14.384 -8.796 -17.298 1.00 61.53 H new ATOM 0 HB2 LYS A 30 14.731 -11.513 -15.989 1.00 1.21 H new ATOM 0 HB3 LYS A 30 13.146 -10.815 -16.262 1.00 1.21 H new ATOM 0 HG2 LYS A 30 13.178 -11.311 -18.467 1.00 13.01 H new ATOM 0 HG3 LYS A 30 14.817 -10.727 -18.673 1.00 13.01 H new ATOM 0 HD2 LYS A 30 15.420 -12.951 -17.314 1.00 0.11 H new ATOM 0 HD3 LYS A 30 13.861 -13.477 -17.917 1.00 0.11 H new ATOM 0 HE2 LYS A 30 16.088 -12.372 -19.677 1.00 74.04 H new ATOM 0 HE3 LYS A 30 15.810 -14.081 -19.404 1.00 74.04 H new ATOM 0 HZ1 LYS A 30 14.777 -13.342 -21.450 1.00 73.12 H new ATOM 0 HZ2 LYS A 30 13.586 -13.842 -20.348 1.00 73.12 H new ATOM 0 HZ3 LYS A 30 13.855 -12.187 -20.612 1.00 73.12 H new ATOM 432 N THR A 31 15.304 -8.157 -14.496 1.00 2.44 N ATOM 433 CA THR A 31 15.037 -7.524 -13.211 1.00 14.32 C ATOM 434 C THR A 31 15.261 -6.018 -13.281 1.00 71.14 C ATOM 435 O THR A 31 16.376 -5.557 -13.532 1.00 33.20 O ATOM 436 CB THR A 31 15.928 -8.113 -12.099 1.00 2.44 C ATOM 437 OG1 THR A 31 16.497 -9.353 -12.532 1.00 21.43 O ATOM 438 CG2 THR A 31 15.128 -8.334 -10.825 1.00 20.24 C ATOM 0 H THR A 31 16.263 -8.053 -14.826 1.00 2.44 H new ATOM 0 HA THR A 31 13.992 -7.722 -12.973 1.00 14.32 H new ATOM 0 HB THR A 31 16.726 -7.401 -11.889 1.00 2.44 H new ATOM 0 HG1 THR A 31 17.063 -9.719 -11.821 1.00 21.43 H new ATOM 0 HG21 THR A 31 15.778 -8.750 -10.055 1.00 20.24 H new ATOM 0 HG22 THR A 31 14.721 -7.383 -10.481 1.00 20.24 H new ATOM 0 HG23 THR A 31 14.311 -9.028 -11.024 1.00 20.24 H new ATOM 446 N CYS A 32 14.196 -5.255 -13.060 1.00 72.42 N ATOM 447 CA CYS A 32 14.277 -3.799 -13.099 1.00 53.34 C ATOM 448 C CYS A 32 15.590 -3.312 -12.495 1.00 31.44 C ATOM 449 O CYS A 32 16.078 -3.865 -11.511 1.00 71.34 O ATOM 450 CB CYS A 32 13.096 -3.183 -12.346 1.00 71.52 C ATOM 451 SG CYS A 32 11.587 -3.001 -13.349 1.00 45.24 S ATOM 0 H CYS A 32 13.267 -5.620 -12.852 1.00 72.42 H new ATOM 0 HA CYS A 32 14.239 -3.484 -14.142 1.00 53.34 H new ATOM 0 HB2 CYS A 32 12.870 -3.802 -11.478 1.00 71.52 H new ATOM 0 HB3 CYS A 32 13.390 -2.203 -11.970 1.00 71.52 H new ATOM 457 N GLY A 33 16.158 -2.268 -13.094 1.00 14.42 N ATOM 458 CA GLY A 33 17.410 -1.722 -12.602 1.00 13.53 C ATOM 459 C GLY A 33 17.560 -0.246 -12.914 1.00 31.53 C ATOM 460 O GLY A 33 16.795 0.329 -13.689 1.00 52.14 O ATOM 0 H GLY A 33 15.774 -1.792 -13.910 1.00 14.42 H new ATOM 0 HA2 GLY A 33 17.469 -1.870 -11.524 1.00 13.53 H new ATOM 0 HA3 GLY A 33 18.241 -2.270 -13.045 1.00 13.53 H new ATOM 464 N PRO A 34 18.566 0.393 -12.299 1.00 32.41 N ATOM 465 CA PRO A 34 18.837 1.820 -12.499 1.00 72.43 C ATOM 466 C PRO A 34 19.372 2.118 -13.895 1.00 44.05 C ATOM 467 O PRO A 34 19.766 1.210 -14.628 1.00 52.14 O ATOM 468 CB PRO A 34 19.901 2.130 -11.443 1.00 52.15 C ATOM 469 CG PRO A 34 20.576 0.826 -11.190 1.00 62.50 C ATOM 470 CD PRO A 34 19.518 -0.228 -11.362 1.00 40.41 C ATOM 0 HA PRO A 34 17.934 2.423 -12.405 1.00 72.43 H new ATOM 0 HB2 PRO A 34 20.608 2.879 -11.801 1.00 52.15 H new ATOM 0 HB3 PRO A 34 19.451 2.526 -10.533 1.00 52.15 H new ATOM 0 HG2 PRO A 34 21.399 0.671 -11.888 1.00 62.50 H new ATOM 0 HG3 PRO A 34 20.999 0.794 -10.186 1.00 62.50 H new ATOM 0 HD2 PRO A 34 19.933 -1.152 -11.765 1.00 40.41 H new ATOM 0 HD3 PRO A 34 19.043 -0.479 -10.414 1.00 40.41 H new ATOM 478 N PHE A 35 19.381 3.396 -14.261 1.00 14.31 N ATOM 479 CA PHE A 35 19.867 3.814 -15.571 1.00 52.52 C ATOM 480 C PHE A 35 21.364 4.101 -15.530 1.00 72.31 C ATOM 481 O PHE A 35 21.904 4.771 -16.410 1.00 22.12 O ATOM 482 CB PHE A 35 19.109 5.056 -16.046 1.00 62.20 C ATOM 483 CG PHE A 35 18.019 4.753 -17.032 1.00 43.21 C ATOM 484 CD1 PHE A 35 18.296 4.068 -18.204 1.00 40.42 C ATOM 485 CD2 PHE A 35 16.714 5.152 -16.787 1.00 32.51 C ATOM 486 CE1 PHE A 35 17.294 3.786 -19.114 1.00 13.03 C ATOM 487 CE2 PHE A 35 15.708 4.874 -17.692 1.00 73.05 C ATOM 488 CZ PHE A 35 15.999 4.190 -18.857 1.00 24.34 C ATOM 0 H PHE A 35 19.057 4.160 -13.668 1.00 14.31 H new ATOM 0 HA PHE A 35 19.692 2.999 -16.274 1.00 52.52 H new ATOM 0 HB2 PHE A 35 18.676 5.560 -15.182 1.00 62.20 H new ATOM 0 HB3 PHE A 35 19.815 5.751 -16.500 1.00 62.20 H new ATOM 0 HD1 PHE A 35 19.308 3.750 -18.409 1.00 40.42 H new ATOM 0 HD2 PHE A 35 16.481 5.686 -15.878 1.00 32.51 H new ATOM 0 HE1 PHE A 35 17.524 3.251 -20.024 1.00 13.03 H new ATOM 0 HE2 PHE A 35 14.696 5.191 -17.489 1.00 73.05 H new ATOM 0 HZ PHE A 35 15.214 3.972 -19.566 1.00 24.34 H new ATOM 498 N VAL A 36 22.031 3.589 -14.500 1.00 23.53 N ATOM 499 CA VAL A 36 23.466 3.790 -14.343 1.00 32.20 C ATOM 500 C VAL A 36 24.256 2.696 -15.054 1.00 1.23 C ATOM 501 O VAL A 36 24.021 2.410 -16.228 1.00 14.21 O ATOM 502 CB VAL A 36 23.871 3.816 -12.857 1.00 13.11 C ATOM 503 CG1 VAL A 36 22.964 4.754 -12.074 1.00 40.43 C ATOM 504 CG2 VAL A 36 23.835 2.414 -12.270 1.00 5.44 C ATOM 0 H VAL A 36 21.600 3.032 -13.762 1.00 23.53 H new ATOM 0 HA VAL A 36 23.700 4.755 -14.793 1.00 32.20 H new ATOM 0 HB VAL A 36 24.892 4.189 -12.783 1.00 13.11 H new ATOM 0 HG11 VAL A 36 23.264 4.760 -11.026 1.00 40.43 H new ATOM 0 HG12 VAL A 36 23.045 5.762 -12.481 1.00 40.43 H new ATOM 0 HG13 VAL A 36 21.932 4.413 -12.154 1.00 40.43 H new ATOM 0 HG21 VAL A 36 24.124 2.452 -11.220 1.00 5.44 H new ATOM 0 HG22 VAL A 36 22.826 2.010 -12.355 1.00 5.44 H new ATOM 0 HG23 VAL A 36 24.529 1.774 -12.814 1.00 5.44 H new TER 514 VAL A 36