USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 249 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ -105:sc= 0.432 (180deg=-0.0224) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0967 USER MOD Single : A 12 ASN : amide:sc= -0.0266 X(o=-0.027,f=-0.39) USER MOD Single : A 18 SER OG : rot -60:sc= 1.09 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.51 K(o=-1.5,f=-4.1!) USER MOD Single : A 38 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.46) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -8.848 3.623 -1.751 1.00 0.00 N HETATM 2 CA PCA A 1 -9.291 4.957 -1.433 1.00 0.00 C HETATM 3 CB PCA A 1 -10.782 4.921 -1.780 1.00 0.00 C HETATM 4 CG PCA A 1 -10.956 3.694 -2.614 1.00 0.00 C HETATM 5 CD PCA A 1 -9.736 2.877 -2.406 1.00 0.00 C HETATM 6 OE PCA A 1 -9.543 1.731 -2.761 1.00 0.00 O HETATM 7 C PCA A 1 -9.089 5.299 0.040 1.00 0.00 C HETATM 8 O PCA A 1 -8.947 6.466 0.403 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.945 3.670 -2.265 1.00 0.00 H new HETATM 0 HA PCA A 1 -8.731 5.718 -1.977 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.396 4.877 -0.880 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -11.082 5.815 -2.326 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.849 3.144 -2.316 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -11.077 3.952 -3.666 1.00 0.00 H new ATOM 15 N THR A 2 -9.077 4.272 0.884 1.00 0.00 N ATOM 16 CA THR A 2 -8.892 4.463 2.318 1.00 0.00 C ATOM 17 C THR A 2 -7.831 3.509 2.859 1.00 0.00 C ATOM 18 O THR A 2 -8.005 2.904 3.917 1.00 0.00 O ATOM 19 CB THR A 2 -10.214 4.247 3.056 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.929 3.160 2.495 1.00 0.00 O ATOM 21 CG2 THR A 2 -11.122 5.457 3.025 1.00 0.00 C ATOM 0 H THR A 2 -9.193 3.299 0.600 1.00 0.00 H new ATOM 0 HA THR A 2 -8.555 5.486 2.485 1.00 0.00 H new ATOM 0 HB THR A 2 -9.937 4.047 4.091 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.771 3.036 2.981 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.042 5.236 3.567 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.619 6.302 3.495 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.361 5.706 1.991 1.00 0.00 H new ATOM 29 N CYS A 3 -6.732 3.379 2.123 1.00 0.00 N ATOM 30 CA CYS A 3 -5.642 2.497 2.524 1.00 0.00 C ATOM 31 C CYS A 3 -4.561 3.272 3.273 1.00 0.00 C ATOM 32 O CYS A 3 -3.932 2.747 4.192 1.00 0.00 O ATOM 33 CB CYS A 3 -5.046 1.810 1.291 1.00 0.00 C ATOM 34 SG CYS A 3 -3.495 0.903 1.601 1.00 0.00 S ATOM 0 H CYS A 3 -6.573 3.874 1.245 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.042 1.738 3.197 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.783 1.116 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.864 2.563 0.524 1.00 0.00 H new ATOM 39 N ALA A 4 -4.348 4.521 2.874 1.00 0.00 N ATOM 40 CA ALA A 4 -3.340 5.362 3.507 1.00 0.00 C ATOM 41 C ALA A 4 -3.667 5.607 4.975 1.00 0.00 C ATOM 42 O ALA A 4 -2.780 5.603 5.829 1.00 0.00 O ATOM 43 CB ALA A 4 -3.215 6.684 2.765 1.00 0.00 C ATOM 0 H ALA A 4 -4.860 4.973 2.116 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.386 4.838 3.459 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.459 7.302 3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.923 6.495 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.173 7.203 2.782 1.00 0.00 H new ATOM 49 N SER A 5 -4.944 5.822 5.260 1.00 0.00 N ATOM 50 CA SER A 5 -5.393 6.072 6.626 1.00 0.00 C ATOM 51 C SER A 5 -5.222 4.831 7.498 1.00 0.00 C ATOM 52 O SER A 5 -5.075 4.933 8.716 1.00 0.00 O ATOM 53 CB SER A 5 -6.858 6.511 6.629 1.00 0.00 C ATOM 54 OG SER A 5 -7.564 5.941 5.541 1.00 0.00 O ATOM 0 H SER A 5 -5.689 5.829 4.564 1.00 0.00 H new ATOM 0 HA SER A 5 -4.777 6.870 7.041 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.328 6.214 7.567 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.915 7.598 6.574 1.00 0.00 H new ATOM 0 HG SER A 5 -8.498 6.236 5.567 1.00 0.00 H new ATOM 60 N ARG A 6 -5.244 3.659 6.870 1.00 0.00 N ATOM 61 CA ARG A 6 -5.095 2.401 7.594 1.00 0.00 C ATOM 62 C ARG A 6 -3.629 2.118 7.911 1.00 0.00 C ATOM 63 O ARG A 6 -3.319 1.380 8.846 1.00 0.00 O ATOM 64 CB ARG A 6 -5.682 1.249 6.778 1.00 0.00 C ATOM 65 CG ARG A 6 -7.010 0.738 7.311 1.00 0.00 C ATOM 66 CD ARG A 6 -7.573 -0.369 6.435 1.00 0.00 C ATOM 67 NE ARG A 6 -9.025 -0.277 6.301 1.00 0.00 N ATOM 68 CZ ARG A 6 -9.794 -1.275 5.871 1.00 0.00 C ATOM 69 NH1 ARG A 6 -9.254 -2.439 5.531 1.00 0.00 N ATOM 70 NH2 ARG A 6 -11.106 -1.108 5.780 1.00 0.00 N ATOM 0 H ARG A 6 -5.363 3.554 5.862 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.638 2.489 8.535 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.816 1.577 5.747 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.967 0.427 6.760 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.877 0.367 8.327 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.723 1.561 7.363 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.114 -0.319 5.448 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.309 -1.337 6.860 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.476 0.603 6.551 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.245 -2.572 5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.848 -3.200 5.202 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.526 -0.215 6.039 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.696 -1.872 5.451 1.00 0.00 H new ATOM 84 N CYS A 7 -2.731 2.710 7.126 1.00 0.00 N ATOM 85 CA CYS A 7 -1.294 2.527 7.318 1.00 0.00 C ATOM 86 C CYS A 7 -0.920 2.640 8.800 1.00 0.00 C ATOM 87 O CYS A 7 -1.454 3.492 9.512 1.00 0.00 O ATOM 88 CB CYS A 7 -0.529 3.575 6.501 1.00 0.00 C ATOM 89 SG CYS A 7 1.268 3.289 6.384 1.00 0.00 S ATOM 0 H CYS A 7 -2.975 3.323 6.348 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.022 1.529 6.975 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.945 3.604 5.494 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.699 4.556 6.945 1.00 0.00 H new ATOM 94 N PRO A 8 -0.010 1.778 9.297 1.00 0.00 N ATOM 95 CA PRO A 8 0.661 0.746 8.514 1.00 0.00 C ATOM 96 C PRO A 8 0.006 -0.628 8.642 1.00 0.00 C ATOM 97 O PRO A 8 0.695 -1.636 8.798 1.00 0.00 O ATOM 98 CB PRO A 8 2.044 0.733 9.154 1.00 0.00 C ATOM 99 CG PRO A 8 1.800 1.051 10.600 1.00 0.00 C ATOM 100 CD PRO A 8 0.460 1.753 10.688 1.00 0.00 C ATOM 0 HA PRO A 8 0.642 0.952 7.444 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.524 -0.239 9.038 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.701 1.470 8.692 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.796 0.140 11.198 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.593 1.687 10.993 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.232 1.215 11.335 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.561 2.759 11.095 1.00 0.00 H new ATOM 108 N ARG A 9 -1.321 -0.669 8.574 1.00 0.00 N ATOM 109 CA ARG A 9 -2.046 -1.932 8.683 1.00 0.00 C ATOM 110 C ARG A 9 -3.268 -1.956 7.763 1.00 0.00 C ATOM 111 O ARG A 9 -4.380 -2.249 8.204 1.00 0.00 O ATOM 112 CB ARG A 9 -2.479 -2.168 10.133 1.00 0.00 C ATOM 113 CG ARG A 9 -1.325 -2.484 11.072 1.00 0.00 C ATOM 114 CD ARG A 9 -1.155 -3.982 11.263 1.00 0.00 C ATOM 115 NE ARG A 9 0.253 -4.375 11.289 1.00 0.00 N ATOM 116 CZ ARG A 9 0.695 -5.518 11.809 1.00 0.00 C ATOM 117 NH1 ARG A 9 -0.155 -6.384 12.347 1.00 0.00 N ATOM 118 NH2 ARG A 9 1.991 -5.797 11.790 1.00 0.00 N ATOM 0 H ARG A 9 -1.914 0.151 8.445 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.373 -2.731 8.372 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.999 -1.282 10.496 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.194 -2.991 10.160 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.403 -2.060 10.673 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.501 -2.011 12.038 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.633 -4.285 12.194 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.664 -4.510 10.457 1.00 0.00 H new ATOM 0 HE ARG A 9 0.937 -3.736 10.885 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.153 -6.175 12.364 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.190 -7.258 12.744 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.649 -5.136 11.377 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.330 -6.673 12.188 1.00 0.00 H new ATOM 132 N PRO A 10 -3.082 -1.650 6.465 1.00 0.00 N ATOM 133 CA PRO A 10 -4.176 -1.642 5.494 1.00 0.00 C ATOM 134 C PRO A 10 -4.486 -3.033 4.950 1.00 0.00 C ATOM 135 O PRO A 10 -5.635 -3.346 4.639 1.00 0.00 O ATOM 136 CB PRO A 10 -3.635 -0.743 4.388 1.00 0.00 C ATOM 137 CG PRO A 10 -2.163 -0.975 4.407 1.00 0.00 C ATOM 138 CD PRO A 10 -1.795 -1.285 5.839 1.00 0.00 C ATOM 0 HA PRO A 10 -5.115 -1.300 5.930 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.065 -1.001 3.420 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.875 0.304 4.574 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.892 -1.801 3.750 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.627 -0.095 4.051 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.076 -2.102 5.899 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.342 -0.424 6.330 1.00 0.00 H new ATOM 146 N CYS A 11 -3.455 -3.864 4.836 1.00 0.00 N ATOM 147 CA CYS A 11 -3.622 -5.220 4.327 1.00 0.00 C ATOM 148 C CYS A 11 -2.740 -6.204 5.088 1.00 0.00 C ATOM 149 O CYS A 11 -1.893 -5.806 5.888 1.00 0.00 O ATOM 150 CB CYS A 11 -3.292 -5.270 2.834 1.00 0.00 C ATOM 151 SG CYS A 11 -4.425 -4.296 1.790 1.00 0.00 S ATOM 0 H CYS A 11 -2.497 -3.623 5.089 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.663 -5.509 4.473 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.275 -4.907 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.312 -6.308 2.503 1.00 0.00 H new ATOM 156 N ASN A 12 -2.947 -7.492 4.832 1.00 0.00 N ATOM 157 CA ASN A 12 -2.174 -8.538 5.492 1.00 0.00 C ATOM 158 C ASN A 12 -0.685 -8.381 5.199 1.00 0.00 C ATOM 159 O ASN A 12 -0.256 -7.379 4.628 1.00 0.00 O ATOM 160 CB ASN A 12 -2.656 -9.919 5.039 1.00 0.00 C ATOM 161 CG ASN A 12 -3.253 -10.726 6.176 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.963 -10.190 7.027 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.966 -12.022 6.196 1.00 0.00 N ATOM 0 H ASN A 12 -3.644 -7.836 4.172 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.324 -8.444 6.568 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.400 -9.801 4.252 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.820 -10.469 4.607 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.338 -12.615 6.937 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.373 -12.424 5.470 1.00 0.00 H new ATOM 170 N ALA A 13 0.098 -9.380 5.595 1.00 0.00 N ATOM 171 CA ALA A 13 1.539 -9.356 5.377 1.00 0.00 C ATOM 172 C ALA A 13 1.893 -9.877 3.989 1.00 0.00 C ATOM 173 O ALA A 13 1.317 -10.858 3.517 1.00 0.00 O ATOM 174 CB ALA A 13 2.247 -10.176 6.446 1.00 0.00 C ATOM 0 H ALA A 13 -0.242 -10.217 6.069 1.00 0.00 H new ATOM 0 HA ALA A 13 1.875 -8.321 5.445 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.323 -10.150 6.272 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.028 -9.759 7.429 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.898 -11.208 6.404 1.00 0.00 H new ATOM 180 N GLY A 14 2.845 -9.216 3.338 1.00 0.00 N ATOM 181 CA GLY A 14 3.259 -9.628 2.010 1.00 0.00 C ATOM 182 C GLY A 14 2.794 -8.667 0.934 1.00 0.00 C ATOM 183 O GLY A 14 3.432 -8.538 -0.111 1.00 0.00 O ATOM 0 H GLY A 14 3.337 -8.402 3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.346 -9.705 1.979 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.863 -10.622 1.801 1.00 0.00 H new ATOM 187 N LEU A 15 1.679 -7.990 1.190 1.00 0.00 N ATOM 188 CA LEU A 15 1.128 -7.035 0.236 1.00 0.00 C ATOM 189 C LEU A 15 1.536 -5.611 0.598 1.00 0.00 C ATOM 190 O LEU A 15 1.942 -5.339 1.728 1.00 0.00 O ATOM 191 CB LEU A 15 -0.397 -7.147 0.192 1.00 0.00 C ATOM 192 CG LEU A 15 -0.934 -8.353 -0.587 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.876 -9.176 0.278 1.00 0.00 C ATOM 194 CD2 LEU A 15 -1.636 -7.898 -1.858 1.00 0.00 C ATOM 0 H LEU A 15 1.140 -8.085 2.050 1.00 0.00 H new ATOM 0 HA LEU A 15 1.529 -7.270 -0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.773 -7.197 1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.801 -6.237 -0.252 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.089 -8.983 -0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.246 -10.027 -0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.342 -9.535 1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.717 -8.557 0.591 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.011 -8.768 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.469 -7.245 -1.599 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.932 -7.355 -2.488 1.00 0.00 H new ATOM 206 N CYS A 16 1.427 -4.705 -0.369 1.00 0.00 N ATOM 207 CA CYS A 16 1.786 -3.309 -0.150 1.00 0.00 C ATOM 208 C CYS A 16 0.706 -2.376 -0.688 1.00 0.00 C ATOM 209 O CYS A 16 -0.146 -2.785 -1.476 1.00 0.00 O ATOM 210 CB CYS A 16 3.125 -2.993 -0.821 1.00 0.00 C ATOM 211 SG CYS A 16 4.402 -4.270 -0.577 1.00 0.00 S ATOM 0 H CYS A 16 1.093 -4.913 -1.310 1.00 0.00 H new ATOM 0 HA CYS A 16 1.877 -3.150 0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.960 -2.859 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.497 -2.044 -0.435 1.00 0.00 H new ATOM 216 N CYS A 17 0.752 -1.120 -0.257 1.00 0.00 N ATOM 217 CA CYS A 17 -0.219 -0.125 -0.695 1.00 0.00 C ATOM 218 C CYS A 17 0.376 0.769 -1.779 1.00 0.00 C ATOM 219 O CYS A 17 1.463 1.321 -1.611 1.00 0.00 O ATOM 220 CB CYS A 17 -0.678 0.724 0.491 1.00 0.00 C ATOM 221 SG CYS A 17 -2.226 1.637 0.198 1.00 0.00 S ATOM 0 H CYS A 17 1.452 -0.767 0.396 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.080 -0.647 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.809 0.077 1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.109 1.436 0.741 1.00 0.00 H new ATOM 226 N SER A 18 -0.341 0.902 -2.891 1.00 0.00 N ATOM 227 CA SER A 18 0.118 1.722 -4.008 1.00 0.00 C ATOM 228 C SER A 18 -0.367 3.162 -3.872 1.00 0.00 C ATOM 229 O SER A 18 -1.486 3.412 -3.418 1.00 0.00 O ATOM 230 CB SER A 18 -0.369 1.134 -5.333 1.00 0.00 C ATOM 231 OG SER A 18 -1.780 1.215 -5.439 1.00 0.00 O ATOM 0 H SER A 18 -1.244 0.452 -3.043 1.00 0.00 H new ATOM 0 HA SER A 18 1.208 1.725 -3.994 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.092 1.669 -6.163 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.055 0.093 -5.410 1.00 0.00 H new ATOM 0 HG SER A 18 -2.193 0.715 -4.704 1.00 0.00 H new ATOM 237 N ILE A 19 0.489 4.103 -4.274 1.00 0.00 N ATOM 238 CA ILE A 19 0.175 5.528 -4.207 1.00 0.00 C ATOM 239 C ILE A 19 -1.223 5.827 -4.736 1.00 0.00 C ATOM 240 O ILE A 19 -1.928 6.685 -4.205 1.00 0.00 O ATOM 241 CB ILE A 19 1.197 6.360 -5.004 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.315 5.831 -6.435 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.552 6.338 -4.311 1.00 0.00 C ATOM 244 CD1 ILE A 19 0.475 6.597 -7.434 1.00 0.00 C ATOM 0 H ILE A 19 1.414 3.899 -4.653 1.00 0.00 H new ATOM 0 HA ILE A 19 0.220 5.805 -3.154 1.00 0.00 H new ATOM 0 HB ILE A 19 0.849 7.392 -5.047 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.360 5.872 -6.744 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.018 4.782 -6.452 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.264 6.930 -4.886 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.455 6.758 -3.310 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.908 5.310 -4.241 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.608 6.167 -8.427 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.575 6.535 -7.150 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.787 7.641 -7.446 1.00 0.00 H new ATOM 256 N TYR A 20 -1.618 5.114 -5.784 1.00 0.00 N ATOM 257 CA TYR A 20 -2.935 5.304 -6.384 1.00 0.00 C ATOM 258 C TYR A 20 -4.040 5.113 -5.348 1.00 0.00 C ATOM 259 O TYR A 20 -5.157 5.601 -5.522 1.00 0.00 O ATOM 260 CB TYR A 20 -3.134 4.328 -7.545 1.00 0.00 C ATOM 261 CG TYR A 20 -2.518 4.800 -8.844 1.00 0.00 C ATOM 262 CD1 TYR A 20 -3.146 5.764 -9.622 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.309 4.281 -9.290 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.587 6.197 -10.810 1.00 0.00 C ATOM 265 CE2 TYR A 20 -0.743 4.709 -10.476 1.00 0.00 C ATOM 266 CZ TYR A 20 -1.386 5.667 -11.232 1.00 0.00 C ATOM 267 OH TYR A 20 -0.826 6.096 -12.413 1.00 0.00 O ATOM 0 H TYR A 20 -1.047 4.400 -6.236 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.990 6.325 -6.762 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.702 3.364 -7.277 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.202 4.168 -7.696 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.086 6.182 -9.294 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.803 3.531 -8.700 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.088 6.946 -11.404 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.198 4.296 -10.809 1.00 0.00 H new ATOM 0 HH TYR A 20 0.020 5.624 -12.564 1.00 0.00 H new ATOM 277 N GLY A 21 -3.722 4.398 -4.273 1.00 0.00 N ATOM 278 CA GLY A 21 -4.698 4.153 -3.229 1.00 0.00 C ATOM 279 C GLY A 21 -5.286 2.761 -3.312 1.00 0.00 C ATOM 280 O GLY A 21 -6.498 2.582 -3.184 1.00 0.00 O ATOM 0 H GLY A 21 -2.805 3.984 -4.107 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.228 4.290 -2.255 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.499 4.889 -3.302 1.00 0.00 H new ATOM 284 N TYR A 22 -4.426 1.771 -3.530 1.00 0.00 N ATOM 285 CA TYR A 22 -4.873 0.385 -3.634 1.00 0.00 C ATOM 286 C TYR A 22 -3.758 -0.583 -3.258 1.00 0.00 C ATOM 287 O TYR A 22 -2.594 -0.361 -3.585 1.00 0.00 O ATOM 288 CB TYR A 22 -5.359 0.088 -5.054 1.00 0.00 C ATOM 289 CG TYR A 22 -6.392 1.069 -5.561 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.744 0.874 -5.310 1.00 0.00 C ATOM 291 CD2 TYR A 22 -6.014 2.189 -6.292 1.00 0.00 C ATOM 292 CE1 TYR A 22 -8.691 1.768 -5.773 1.00 0.00 C ATOM 293 CE2 TYR A 22 -6.955 3.087 -6.757 1.00 0.00 C ATOM 294 CZ TYR A 22 -8.292 2.872 -6.496 1.00 0.00 C ATOM 295 OH TYR A 22 -9.232 3.763 -6.958 1.00 0.00 O ATOM 0 H TYR A 22 -3.420 1.901 -3.638 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.698 0.248 -2.935 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.504 0.093 -5.730 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.781 -0.917 -5.081 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.060 0.010 -4.744 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.968 2.360 -6.500 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.739 1.602 -5.569 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.645 3.953 -7.322 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.785 4.485 -7.447 1.00 0.00 H new ATOM 305 N CYS A 23 -4.125 -1.661 -2.574 1.00 0.00 N ATOM 306 CA CYS A 23 -3.156 -2.668 -2.155 1.00 0.00 C ATOM 307 C CYS A 23 -2.701 -3.510 -3.343 1.00 0.00 C ATOM 308 O CYS A 23 -3.284 -3.442 -4.425 1.00 0.00 O ATOM 309 CB CYS A 23 -3.763 -3.570 -1.078 1.00 0.00 C ATOM 310 SG CYS A 23 -3.183 -3.208 0.611 1.00 0.00 S ATOM 0 H CYS A 23 -5.086 -1.860 -2.298 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.288 -2.154 -1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.848 -3.472 -1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.531 -4.608 -1.316 1.00 0.00 H new ATOM 315 N GLY A 24 -1.656 -4.305 -3.132 1.00 0.00 N ATOM 316 CA GLY A 24 -1.141 -5.151 -4.193 1.00 0.00 C ATOM 317 C GLY A 24 0.179 -5.802 -3.828 1.00 0.00 C ATOM 318 O GLY A 24 0.421 -6.118 -2.663 1.00 0.00 O ATOM 0 H GLY A 24 -1.157 -4.378 -2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.873 -5.925 -4.423 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.011 -4.556 -5.097 1.00 0.00 H new ATOM 322 N SER A 25 1.033 -6.007 -4.826 1.00 0.00 N ATOM 323 CA SER A 25 2.334 -6.628 -4.602 1.00 0.00 C ATOM 324 C SER A 25 3.293 -6.313 -5.745 1.00 0.00 C ATOM 325 O SER A 25 2.956 -5.568 -6.665 1.00 0.00 O ATOM 326 CB SER A 25 2.178 -8.142 -4.455 1.00 0.00 C ATOM 327 OG SER A 25 1.398 -8.679 -5.509 1.00 0.00 O ATOM 0 H SER A 25 0.848 -5.753 -5.796 1.00 0.00 H new ATOM 0 HA SER A 25 2.750 -6.220 -3.681 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.161 -8.613 -4.449 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.709 -8.371 -3.498 1.00 0.00 H new ATOM 0 HG SER A 25 1.315 -9.649 -5.393 1.00 0.00 H new ATOM 333 N GLY A 26 4.490 -6.886 -5.680 1.00 0.00 N ATOM 334 CA GLY A 26 5.481 -6.657 -6.715 1.00 0.00 C ATOM 335 C GLY A 26 5.840 -5.191 -6.859 1.00 0.00 C ATOM 336 O GLY A 26 5.649 -4.404 -5.931 1.00 0.00 O ATOM 0 H GLY A 26 4.792 -7.506 -4.928 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.381 -7.227 -6.485 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.102 -7.030 -7.666 1.00 0.00 H new ATOM 340 N ALA A 27 6.360 -4.823 -8.025 1.00 0.00 N ATOM 341 CA ALA A 27 6.747 -3.441 -8.286 1.00 0.00 C ATOM 342 C ALA A 27 5.569 -2.616 -8.804 1.00 0.00 C ATOM 343 O ALA A 27 5.743 -1.471 -9.222 1.00 0.00 O ATOM 344 CB ALA A 27 7.897 -3.397 -9.281 1.00 0.00 C ATOM 0 H ALA A 27 6.523 -5.461 -8.804 1.00 0.00 H new ATOM 0 HA ALA A 27 7.072 -3.002 -7.343 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.177 -2.360 -9.468 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.752 -3.936 -8.873 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.587 -3.863 -10.216 1.00 0.00 H new ATOM 350 N ALA A 28 4.373 -3.199 -8.778 1.00 0.00 N ATOM 351 CA ALA A 28 3.179 -2.507 -9.248 1.00 0.00 C ATOM 352 C ALA A 28 2.510 -1.731 -8.119 1.00 0.00 C ATOM 353 O ALA A 28 1.977 -0.642 -8.332 1.00 0.00 O ATOM 354 CB ALA A 28 2.203 -3.499 -9.862 1.00 0.00 C ATOM 0 H ALA A 28 4.207 -4.146 -8.437 1.00 0.00 H new ATOM 0 HA ALA A 28 3.482 -1.791 -10.012 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.316 -2.969 -10.209 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.678 -4.002 -10.704 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.915 -4.237 -9.113 1.00 0.00 H new ATOM 360 N TYR A 29 2.540 -2.298 -6.918 1.00 0.00 N ATOM 361 CA TYR A 29 1.932 -1.657 -5.755 1.00 0.00 C ATOM 362 C TYR A 29 2.913 -1.562 -4.585 1.00 0.00 C ATOM 363 O TYR A 29 2.561 -1.070 -3.513 1.00 0.00 O ATOM 364 CB TYR A 29 0.681 -2.423 -5.324 1.00 0.00 C ATOM 365 CG TYR A 29 -0.312 -2.638 -6.443 1.00 0.00 C ATOM 366 CD1 TYR A 29 -0.106 -3.624 -7.399 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.455 -1.855 -6.542 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.012 -3.824 -8.424 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.366 -2.050 -7.564 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.139 -3.035 -8.502 1.00 0.00 C ATOM 371 OH TYR A 29 -3.043 -3.231 -9.520 1.00 0.00 O ATOM 0 H TYR A 29 2.978 -3.198 -6.723 1.00 0.00 H new ATOM 0 HA TYR A 29 1.656 -0.643 -6.044 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.979 -3.392 -4.922 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.193 -1.879 -4.515 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.776 -4.244 -7.341 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.635 -1.082 -5.810 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.837 -4.595 -9.160 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.251 -1.434 -7.627 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.781 -2.593 -9.429 1.00 0.00 H new ATOM 381 N CYS A 30 4.141 -2.035 -4.789 1.00 0.00 N ATOM 382 CA CYS A 30 5.156 -1.996 -3.740 1.00 0.00 C ATOM 383 C CYS A 30 6.423 -1.291 -4.220 1.00 0.00 C ATOM 384 O CYS A 30 7.151 -0.697 -3.424 1.00 0.00 O ATOM 385 CB CYS A 30 5.495 -3.414 -3.276 1.00 0.00 C ATOM 386 SG CYS A 30 6.026 -3.520 -1.536 1.00 0.00 S ATOM 0 H CYS A 30 4.456 -2.448 -5.667 1.00 0.00 H new ATOM 0 HA CYS A 30 4.747 -1.431 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.621 -4.050 -3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.286 -3.813 -3.911 1.00 0.00 H new ATOM 391 N GLY A 31 6.686 -1.364 -5.522 1.00 0.00 N ATOM 392 CA GLY A 31 7.869 -0.731 -6.078 1.00 0.00 C ATOM 393 C GLY A 31 7.939 0.753 -5.773 1.00 0.00 C ATOM 394 O GLY A 31 7.025 1.313 -5.168 1.00 0.00 O ATOM 0 H GLY A 31 6.101 -1.850 -6.202 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.758 -1.221 -5.682 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.880 -0.876 -7.158 1.00 0.00 H new ATOM 398 N ALA A 32 9.028 1.390 -6.192 1.00 0.00 N ATOM 399 CA ALA A 32 9.217 2.818 -5.961 1.00 0.00 C ATOM 400 C ALA A 32 8.275 3.644 -6.829 1.00 0.00 C ATOM 401 O ALA A 32 7.843 3.198 -7.892 1.00 0.00 O ATOM 402 CB ALA A 32 10.662 3.209 -6.228 1.00 0.00 C ATOM 0 H ALA A 32 9.793 0.940 -6.694 1.00 0.00 H new ATOM 0 HA ALA A 32 8.983 3.026 -4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.788 4.277 -6.052 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.319 2.651 -5.561 1.00 0.00 H new ATOM 0 HB3 ALA A 32 10.916 2.980 -7.263 1.00 0.00 H new ATOM 408 N GLY A 33 7.957 4.850 -6.368 1.00 0.00 N ATOM 409 CA GLY A 33 7.065 5.718 -7.114 1.00 0.00 C ATOM 410 C GLY A 33 5.712 5.080 -7.362 1.00 0.00 C ATOM 411 O GLY A 33 4.995 5.465 -8.285 1.00 0.00 O ATOM 0 H GLY A 33 8.301 5.241 -5.491 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.929 6.651 -6.567 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.524 5.972 -8.069 1.00 0.00 H new ATOM 415 N ASN A 34 5.364 4.100 -6.534 1.00 0.00 N ATOM 416 CA ASN A 34 4.090 3.402 -6.665 1.00 0.00 C ATOM 417 C ASN A 34 3.722 2.702 -5.361 1.00 0.00 C ATOM 418 O ASN A 34 3.104 1.638 -5.370 1.00 0.00 O ATOM 419 CB ASN A 34 4.161 2.382 -7.803 1.00 0.00 C ATOM 420 CG ASN A 34 2.889 2.341 -8.626 1.00 0.00 C ATOM 421 OD1 ASN A 34 1.954 3.106 -8.386 1.00 0.00 O ATOM 422 ND2 ASN A 34 2.847 1.444 -9.605 1.00 0.00 N ATOM 0 H ASN A 34 5.947 3.771 -5.764 1.00 0.00 H new ATOM 0 HA ASN A 34 3.319 4.138 -6.893 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.002 2.625 -8.452 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.354 1.393 -7.388 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.017 1.369 -10.193 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.645 0.830 -9.769 1.00 0.00 H new ATOM 429 N CYS A 35 4.111 3.303 -4.241 1.00 0.00 N ATOM 430 CA CYS A 35 3.824 2.731 -2.931 1.00 0.00 C ATOM 431 C CYS A 35 3.461 3.819 -1.924 1.00 0.00 C ATOM 432 O CYS A 35 4.270 4.698 -1.626 1.00 0.00 O ATOM 433 CB CYS A 35 5.031 1.934 -2.429 1.00 0.00 C ATOM 434 SG CYS A 35 4.807 1.200 -0.777 1.00 0.00 S ATOM 0 H CYS A 35 4.625 4.184 -4.214 1.00 0.00 H new ATOM 0 HA CYS A 35 2.969 2.062 -3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.248 1.138 -3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.902 2.589 -2.408 1.00 0.00 H new ATOM 439 N ARG A 36 2.241 3.750 -1.401 1.00 0.00 N ATOM 440 CA ARG A 36 1.771 4.724 -0.424 1.00 0.00 C ATOM 441 C ARG A 36 2.148 4.297 0.989 1.00 0.00 C ATOM 442 O ARG A 36 2.493 5.127 1.830 1.00 0.00 O ATOM 443 CB ARG A 36 0.253 4.890 -0.523 1.00 0.00 C ATOM 444 CG ARG A 36 -0.259 6.172 0.113 1.00 0.00 C ATOM 445 CD ARG A 36 -0.107 7.361 -0.823 1.00 0.00 C ATOM 446 NE ARG A 36 -1.394 7.819 -1.339 1.00 0.00 N ATOM 447 CZ ARG A 36 -1.597 9.027 -1.861 1.00 0.00 C ATOM 448 NH1 ARG A 36 -0.600 9.900 -1.940 1.00 0.00 N ATOM 449 NH2 ARG A 36 -2.800 9.363 -2.306 1.00 0.00 N ATOM 0 H ARG A 36 1.560 3.029 -1.638 1.00 0.00 H new ATOM 0 HA ARG A 36 2.250 5.678 -0.643 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.039 4.873 -1.573 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.230 4.038 -0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.308 6.052 0.382 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.287 6.364 1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.383 8.178 -0.294 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.541 7.086 -1.656 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.184 7.175 -1.297 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.328 9.647 -1.600 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.762 10.824 -2.341 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.570 8.696 -2.248 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.956 10.288 -2.706 1.00 0.00 H new ATOM 463 N CYS A 37 2.076 2.995 1.243 1.00 0.00 N ATOM 464 CA CYS A 37 2.406 2.452 2.555 1.00 0.00 C ATOM 465 C CYS A 37 2.950 1.031 2.430 1.00 0.00 C ATOM 466 O CYS A 37 2.699 0.346 1.438 1.00 0.00 O ATOM 467 CB CYS A 37 1.170 2.468 3.459 1.00 0.00 C ATOM 468 SG CYS A 37 1.434 1.724 5.101 1.00 0.00 S ATOM 0 H CYS A 37 1.792 2.296 0.557 1.00 0.00 H new ATOM 0 HA CYS A 37 3.179 3.077 3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.842 3.499 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.361 1.937 2.958 1.00 0.00 H new ATOM 473 N GLN A 38 3.699 0.597 3.439 1.00 0.00 N ATOM 474 CA GLN A 38 4.284 -0.741 3.442 1.00 0.00 C ATOM 475 C GLN A 38 5.351 -0.863 2.359 1.00 0.00 C ATOM 476 O GLN A 38 5.379 -1.834 1.604 1.00 0.00 O ATOM 477 CB GLN A 38 3.201 -1.804 3.234 1.00 0.00 C ATOM 478 CG GLN A 38 2.022 -1.667 4.182 1.00 0.00 C ATOM 479 CD GLN A 38 1.006 -2.780 4.012 1.00 0.00 C ATOM 480 OE1 GLN A 38 0.388 -2.917 2.956 1.00 0.00 O ATOM 481 NE2 GLN A 38 0.827 -3.583 5.055 1.00 0.00 N ATOM 0 H GLN A 38 3.916 1.153 4.266 1.00 0.00 H new ATOM 0 HA GLN A 38 4.751 -0.904 4.413 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.839 -1.746 2.207 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.645 -2.792 3.360 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.385 -1.665 5.210 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.535 -0.706 4.014 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.361 -3.433 5.911 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.156 -4.349 4.999 1.00 0.00 H new ATOM 490 N CYS A 39 6.227 0.134 2.291 1.00 0.00 N ATOM 491 CA CYS A 39 7.299 0.145 1.302 1.00 0.00 C ATOM 492 C CYS A 39 8.620 -0.286 1.930 1.00 0.00 C ATOM 493 O CYS A 39 9.460 -0.902 1.275 1.00 0.00 O ATOM 494 CB CYS A 39 7.446 1.541 0.688 1.00 0.00 C ATOM 495 SG CYS A 39 5.871 2.426 0.442 1.00 0.00 S ATOM 0 H CYS A 39 6.216 0.945 2.909 1.00 0.00 H new ATOM 0 HA CYS A 39 7.040 -0.564 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.089 2.141 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.952 1.450 -0.273 1.00 0.00 H new ATOM 500 N ARG A 40 8.795 0.044 3.206 1.00 0.00 N ATOM 501 CA ARG A 40 10.012 -0.307 3.928 1.00 0.00 C ATOM 502 C ARG A 40 9.794 -0.218 5.435 1.00 0.00 C ATOM 503 O ARG A 40 10.720 0.079 6.190 1.00 0.00 O ATOM 504 CB ARG A 40 11.160 0.615 3.512 1.00 0.00 C ATOM 505 CG ARG A 40 10.842 2.093 3.668 1.00 0.00 C ATOM 506 CD ARG A 40 11.718 2.950 2.770 1.00 0.00 C ATOM 507 NE ARG A 40 11.214 4.317 2.656 1.00 0.00 N ATOM 508 CZ ARG A 40 11.391 5.252 3.587 1.00 0.00 C ATOM 509 NH1 ARG A 40 12.058 4.973 4.700 1.00 0.00 N ATOM 510 NH2 ARG A 40 10.901 6.470 3.403 1.00 0.00 N ATOM 0 H ARG A 40 8.108 0.554 3.761 1.00 0.00 H new ATOM 0 HA ARG A 40 10.271 -1.335 3.676 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.040 0.377 4.109 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.416 0.415 2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.793 2.268 3.428 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.985 2.389 4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 40 12.733 2.970 3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 40 11.771 2.500 1.779 1.00 0.00 H new ATOM 0 HE ARG A 40 10.696 4.569 1.814 1.00 0.00 H new ATOM 0 HH11 ARG A 40 12.438 4.038 4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 40 12.190 5.694 5.410 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.389 6.690 2.549 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.036 7.187 4.116 1.00 0.00 H new ATOM 524 N GLY A 41 8.564 -0.476 5.867 1.00 0.00 N ATOM 525 CA GLY A 41 8.247 -0.419 7.282 1.00 0.00 C ATOM 526 C GLY A 41 6.765 -0.588 7.551 1.00 0.00 C ATOM 527 O GLY A 41 5.994 -0.704 6.576 1.00 0.00 O ATOM 528 OXT GLY A 41 6.375 -0.604 8.738 1.00 0.00 O ATOM 0 H GLY A 41 7.781 -0.724 5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.800 -1.198 7.807 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.580 0.536 7.688 1.00 0.00 H new TER 532 GLY A 41