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+ 180:sc= -0.0262 (180deg=-0.0262) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -83:sc= 1.27 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= -0.361 X(o=-0.36,f=-0.082) USER MOD Single : A 38 GLN :FLIP amide:sc= -1.44! F(o=-2.1,f=-1.4!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -9.835 2.514 -1.157 1.00 0.00 N HETATM 2 CA PCA A 1 -10.460 3.810 -1.072 1.00 0.00 C HETATM 3 CB PCA A 1 -11.941 3.472 -0.875 1.00 0.00 C HETATM 4 CG PCA A 1 -11.961 2.027 -0.495 1.00 0.00 C HETATM 5 CD PCA A 1 -10.625 1.488 -0.844 1.00 0.00 C HETATM 6 OE PCA A 1 -10.277 0.324 -0.860 1.00 0.00 O HETATM 7 C PCA A 1 -9.935 4.630 0.102 1.00 0.00 C HETATM 8 O PCA A 1 -9.959 5.861 0.072 1.00 0.00 O HETATM 0 H2 PCA A 1 -10.224 1.994 -1.969 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.262 4.421 -1.953 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -12.387 4.091 -0.096 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.511 3.648 -1.787 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -12.163 1.907 0.569 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -12.747 1.495 -1.030 1.00 0.00 H new ATOM 15 N THR A 2 -9.462 3.940 1.134 1.00 0.00 N ATOM 16 CA THR A 2 -8.931 4.604 2.319 1.00 0.00 C ATOM 17 C THR A 2 -7.751 3.827 2.895 1.00 0.00 C ATOM 18 O THR A 2 -7.610 3.702 4.112 1.00 0.00 O ATOM 19 CB THR A 2 -10.025 4.753 3.378 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.820 3.583 3.447 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.952 5.922 3.121 1.00 0.00 C ATOM 0 H THR A 2 -9.435 2.921 1.174 1.00 0.00 H new ATOM 0 HA THR A 2 -8.582 5.594 2.025 1.00 0.00 H new ATOM 0 HB THR A 2 -9.497 4.927 4.315 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.512 3.698 4.131 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.704 5.970 3.909 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.376 6.848 3.112 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.444 5.791 2.157 1.00 0.00 H new ATOM 29 N CYS A 3 -6.905 3.307 2.011 1.00 0.00 N ATOM 30 CA CYS A 3 -5.736 2.542 2.430 1.00 0.00 C ATOM 31 C CYS A 3 -4.806 3.394 3.289 1.00 0.00 C ATOM 32 O CYS A 3 -4.130 2.885 4.182 1.00 0.00 O ATOM 33 CB CYS A 3 -4.981 2.016 1.208 1.00 0.00 C ATOM 34 SG CYS A 3 -3.504 1.029 1.613 1.00 0.00 S ATOM 0 H CYS A 3 -7.007 3.401 1.001 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.080 1.698 3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.659 1.407 0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.681 2.861 0.588 1.00 0.00 H new ATOM 39 N ALA A 4 -4.778 4.693 3.012 1.00 0.00 N ATOM 40 CA ALA A 4 -3.931 5.614 3.761 1.00 0.00 C ATOM 41 C ALA A 4 -4.420 5.763 5.197 1.00 0.00 C ATOM 42 O ALA A 4 -3.626 5.962 6.117 1.00 0.00 O ATOM 43 CB ALA A 4 -3.888 6.969 3.072 1.00 0.00 C ATOM 0 H ALA A 4 -5.331 5.131 2.276 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.922 5.201 3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.252 7.647 3.642 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.485 6.853 2.066 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.896 7.380 3.014 1.00 0.00 H new ATOM 49 N SER A 5 -5.732 5.664 5.382 1.00 0.00 N ATOM 50 CA SER A 5 -6.330 5.788 6.707 1.00 0.00 C ATOM 51 C SER A 5 -5.988 4.584 7.581 1.00 0.00 C ATOM 52 O SER A 5 -6.036 4.665 8.809 1.00 0.00 O ATOM 53 CB SER A 5 -7.848 5.933 6.590 1.00 0.00 C ATOM 54 OG SER A 5 -8.402 6.471 7.778 1.00 0.00 O ATOM 0 H SER A 5 -6.402 5.498 4.631 1.00 0.00 H new ATOM 0 HA SER A 5 -5.919 6.680 7.179 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.091 6.579 5.747 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.295 4.960 6.385 1.00 0.00 H new ATOM 0 HG SER A 5 -9.373 6.555 7.677 1.00 0.00 H new ATOM 60 N ARG A 6 -5.646 3.467 6.945 1.00 0.00 N ATOM 61 CA ARG A 6 -5.300 2.250 7.671 1.00 0.00 C ATOM 62 C ARG A 6 -3.787 2.052 7.723 1.00 0.00 C ATOM 63 O ARG A 6 -3.304 0.927 7.851 1.00 0.00 O ATOM 64 CB ARG A 6 -5.962 1.036 7.018 1.00 0.00 C ATOM 65 CG ARG A 6 -7.480 1.062 7.081 1.00 0.00 C ATOM 66 CD ARG A 6 -8.059 -0.342 7.122 1.00 0.00 C ATOM 67 NE ARG A 6 -7.704 -1.115 5.934 1.00 0.00 N ATOM 68 CZ ARG A 6 -8.307 -0.982 4.756 1.00 0.00 C ATOM 69 NH1 ARG A 6 -9.295 -0.109 4.603 1.00 0.00 N ATOM 70 NH2 ARG A 6 -7.921 -1.723 3.726 1.00 0.00 N ATOM 0 H ARG A 6 -5.601 3.380 5.930 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.668 2.352 8.692 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.651 0.981 5.975 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.602 0.130 7.506 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.799 1.614 7.965 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.872 1.593 6.214 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.697 -0.858 8.012 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.144 -0.284 7.206 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.949 -1.797 6.013 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.596 0.464 5.391 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.754 -0.011 3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.162 -2.395 3.837 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.383 -1.621 2.823 1.00 0.00 H new ATOM 84 N CYS A 7 -3.044 3.150 7.625 1.00 0.00 N ATOM 85 CA CYS A 7 -1.587 3.092 7.663 1.00 0.00 C ATOM 86 C CYS A 7 -1.083 3.052 9.105 1.00 0.00 C ATOM 87 O CYS A 7 -1.800 3.433 10.030 1.00 0.00 O ATOM 88 CB CYS A 7 -0.989 4.297 6.934 1.00 0.00 C ATOM 89 SG CYS A 7 -0.902 4.103 5.124 1.00 0.00 S ATOM 0 H CYS A 7 -3.426 4.090 7.519 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.270 2.179 7.160 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.584 5.180 7.166 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.015 4.479 7.318 1.00 0.00 H new ATOM 94 N PRO A 8 0.162 2.586 9.318 1.00 0.00 N ATOM 95 CA PRO A 8 1.045 2.125 8.247 1.00 0.00 C ATOM 96 C PRO A 8 0.846 0.648 7.910 1.00 0.00 C ATOM 97 O PRO A 8 1.653 0.053 7.196 1.00 0.00 O ATOM 98 CB PRO A 8 2.427 2.350 8.850 1.00 0.00 C ATOM 99 CG PRO A 8 2.241 2.110 10.312 1.00 0.00 C ATOM 100 CD PRO A 8 0.811 2.478 10.637 1.00 0.00 C ATOM 0 HA PRO A 8 0.866 2.647 7.307 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.161 1.665 8.426 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.785 3.361 8.656 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.438 1.067 10.561 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.937 2.713 10.894 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.334 1.718 11.256 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.756 3.417 11.187 1.00 0.00 H new ATOM 108 N ARG A 9 -0.230 0.059 8.426 1.00 0.00 N ATOM 109 CA ARG A 9 -0.523 -1.347 8.175 1.00 0.00 C ATOM 110 C ARG A 9 -1.938 -1.522 7.626 1.00 0.00 C ATOM 111 O ARG A 9 -2.798 -2.114 8.279 1.00 0.00 O ATOM 112 CB ARG A 9 -0.355 -2.161 9.460 1.00 0.00 C ATOM 113 CG ARG A 9 1.017 -2.014 10.098 1.00 0.00 C ATOM 114 CD ARG A 9 0.918 -1.878 11.610 1.00 0.00 C ATOM 115 NE ARG A 9 2.099 -2.410 12.285 1.00 0.00 N ATOM 116 CZ ARG A 9 2.208 -2.527 13.607 1.00 0.00 C ATOM 117 NH1 ARG A 9 1.210 -2.152 14.397 1.00 0.00 N ATOM 118 NH2 ARG A 9 3.317 -3.021 14.139 1.00 0.00 N ATOM 0 H ARG A 9 -0.911 0.533 9.019 1.00 0.00 H new ATOM 0 HA ARG A 9 0.182 -1.711 7.428 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.115 -1.853 10.178 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.533 -3.213 9.239 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.630 -2.880 9.849 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.519 -1.139 9.685 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.793 -0.827 11.872 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.031 -2.403 11.964 1.00 0.00 H new ATOM 0 HE ARG A 9 2.886 -2.709 11.710 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.354 -1.772 13.992 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.299 -2.244 15.409 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.087 -3.311 13.536 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.401 -3.111 15.152 1.00 0.00 H new ATOM 132 N PRO A 10 -2.199 -1.004 6.414 1.00 0.00 N ATOM 133 CA PRO A 10 -3.512 -1.102 5.780 1.00 0.00 C ATOM 134 C PRO A 10 -3.722 -2.441 5.081 1.00 0.00 C ATOM 135 O PRO A 10 -4.790 -3.044 5.180 1.00 0.00 O ATOM 136 CB PRO A 10 -3.478 0.034 4.763 1.00 0.00 C ATOM 137 CG PRO A 10 -2.046 0.131 4.361 1.00 0.00 C ATOM 138 CD PRO A 10 -1.233 -0.278 5.566 1.00 0.00 C ATOM 0 HA PRO A 10 -4.327 -1.033 6.500 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.117 -0.181 3.907 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.832 0.968 5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.836 -0.520 3.513 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.798 1.146 4.052 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.392 -0.912 5.285 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.820 0.588 6.082 1.00 0.00 H new ATOM 146 N CYS A 11 -2.695 -2.897 4.371 1.00 0.00 N ATOM 147 CA CYS A 11 -2.765 -4.163 3.651 1.00 0.00 C ATOM 148 C CYS A 11 -2.215 -5.306 4.498 1.00 0.00 C ATOM 149 O CYS A 11 -1.508 -5.080 5.480 1.00 0.00 O ATOM 150 CB CYS A 11 -1.987 -4.071 2.336 1.00 0.00 C ATOM 151 SG CYS A 11 -2.268 -2.526 1.411 1.00 0.00 S ATOM 0 H CYS A 11 -1.804 -2.408 4.279 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.813 -4.368 3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.922 -4.166 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.262 -4.915 1.704 1.00 0.00 H new ATOM 156 N ASN A 12 -2.545 -6.534 4.110 1.00 0.00 N ATOM 157 CA ASN A 12 -2.083 -7.714 4.832 1.00 0.00 C ATOM 158 C ASN A 12 -0.603 -7.966 4.565 1.00 0.00 C ATOM 159 O ASN A 12 0.085 -7.129 3.980 1.00 0.00 O ATOM 160 CB ASN A 12 -2.906 -8.939 4.427 1.00 0.00 C ATOM 161 CG ASN A 12 -3.501 -9.657 5.623 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.358 -9.118 6.322 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.047 -10.882 5.863 1.00 0.00 N ATOM 0 H ASN A 12 -3.130 -6.738 3.300 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.215 -7.535 5.899 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.708 -8.629 3.757 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.274 -9.630 3.869 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.410 -11.415 6.653 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.335 -11.290 5.257 1.00 0.00 H new ATOM 170 N ALA A 13 -0.120 -9.125 4.997 1.00 0.00 N ATOM 171 CA ALA A 13 1.279 -9.487 4.805 1.00 0.00 C ATOM 172 C ALA A 13 1.523 -9.997 3.389 1.00 0.00 C ATOM 173 O ALA A 13 0.817 -10.883 2.907 1.00 0.00 O ATOM 174 CB ALA A 13 1.698 -10.535 5.826 1.00 0.00 C ATOM 0 H ALA A 13 -0.676 -9.829 5.482 1.00 0.00 H new ATOM 0 HA ALA A 13 1.884 -8.592 4.951 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.745 -10.796 5.671 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.569 -10.135 6.832 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.081 -11.426 5.708 1.00 0.00 H new ATOM 180 N GLY A 14 2.527 -9.430 2.728 1.00 0.00 N ATOM 181 CA GLY A 14 2.846 -9.838 1.373 1.00 0.00 C ATOM 182 C GLY A 14 2.440 -8.800 0.344 1.00 0.00 C ATOM 183 O GLY A 14 2.986 -8.763 -0.758 1.00 0.00 O ATOM 0 H GLY A 14 3.125 -8.696 3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.917 -10.023 1.295 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.343 -10.780 1.153 1.00 0.00 H new ATOM 187 N LEU A 15 1.479 -7.954 0.705 1.00 0.00 N ATOM 188 CA LEU A 15 1.001 -6.911 -0.196 1.00 0.00 C ATOM 189 C LEU A 15 1.271 -5.526 0.383 1.00 0.00 C ATOM 190 O LEU A 15 1.226 -5.331 1.598 1.00 0.00 O ATOM 191 CB LEU A 15 -0.496 -7.081 -0.460 1.00 0.00 C ATOM 192 CG LEU A 15 -0.935 -8.502 -0.818 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.129 -9.332 0.441 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.213 -8.472 -1.642 1.00 0.00 C ATOM 0 H LEU A 15 1.017 -7.971 1.614 1.00 0.00 H new ATOM 0 HA LEU A 15 1.542 -7.005 -1.138 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.044 -6.761 0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.784 -6.413 -1.272 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.151 -8.966 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.441 -10.340 0.168 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.191 -9.380 0.993 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.895 -8.872 1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.511 -9.491 -1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.005 -7.991 -1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.040 -7.913 -2.561 1.00 0.00 H new ATOM 206 N CYS A 16 1.548 -4.566 -0.494 1.00 0.00 N ATOM 207 CA CYS A 16 1.821 -3.198 -0.069 1.00 0.00 C ATOM 208 C CYS A 16 0.703 -2.262 -0.512 1.00 0.00 C ATOM 209 O CYS A 16 -0.187 -2.656 -1.265 1.00 0.00 O ATOM 210 CB CYS A 16 3.158 -2.714 -0.637 1.00 0.00 C ATOM 211 SG CYS A 16 4.472 -3.977 -0.639 1.00 0.00 S ATOM 0 H CYS A 16 1.589 -4.710 -1.503 1.00 0.00 H new ATOM 0 HA CYS A 16 1.875 -3.189 1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.002 -2.367 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.496 -1.855 -0.057 1.00 0.00 H new ATOM 216 N CYS A 17 0.754 -1.021 -0.040 1.00 0.00 N ATOM 217 CA CYS A 17 -0.256 -0.029 -0.389 1.00 0.00 C ATOM 218 C CYS A 17 0.215 0.842 -1.550 1.00 0.00 C ATOM 219 O CYS A 17 1.277 1.462 -1.482 1.00 0.00 O ATOM 220 CB CYS A 17 -0.582 0.845 0.823 1.00 0.00 C ATOM 221 SG CYS A 17 -2.014 1.946 0.584 1.00 0.00 S ATOM 0 H CYS A 17 1.484 -0.678 0.585 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.158 -0.557 -0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.772 0.201 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.291 1.450 1.066 1.00 0.00 H new ATOM 226 N SER A 18 -0.580 0.883 -2.614 1.00 0.00 N ATOM 227 CA SER A 18 -0.243 1.678 -3.790 1.00 0.00 C ATOM 228 C SER A 18 -0.757 3.106 -3.648 1.00 0.00 C ATOM 229 O SER A 18 -1.871 3.331 -3.170 1.00 0.00 O ATOM 230 CB SER A 18 -0.822 1.036 -5.052 1.00 0.00 C ATOM 231 OG SER A 18 -2.199 1.341 -5.193 1.00 0.00 O ATOM 0 H SER A 18 -1.462 0.375 -2.686 1.00 0.00 H new ATOM 0 HA SER A 18 0.843 1.710 -3.875 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.276 1.390 -5.927 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.688 -0.045 -5.008 1.00 0.00 H new ATOM 0 HG SER A 18 -2.729 0.720 -4.651 1.00 0.00 H new ATOM 237 N ILE A 19 0.070 4.064 -4.063 1.00 0.00 N ATOM 238 CA ILE A 19 -0.273 5.480 -3.984 1.00 0.00 C ATOM 239 C ILE A 19 -1.679 5.760 -4.509 1.00 0.00 C ATOM 240 O ILE A 19 -2.342 6.695 -4.060 1.00 0.00 O ATOM 241 CB ILE A 19 0.734 6.344 -4.770 1.00 0.00 C ATOM 242 CG1 ILE A 19 0.809 5.888 -6.229 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.109 6.280 -4.122 1.00 0.00 C ATOM 244 CD1 ILE A 19 0.906 7.031 -7.215 1.00 0.00 C ATOM 0 H ILE A 19 0.991 3.881 -4.461 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.235 5.744 -2.927 1.00 0.00 H new ATOM 0 HB ILE A 19 0.390 7.378 -4.750 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.674 5.237 -6.354 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.074 5.293 -6.461 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.808 6.895 -4.689 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.047 6.651 -3.099 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.459 5.248 -4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.956 6.634 -8.229 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.029 7.670 -7.118 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.804 7.614 -7.009 1.00 0.00 H new ATOM 256 N TYR A 20 -2.129 4.949 -5.461 1.00 0.00 N ATOM 257 CA TYR A 20 -3.457 5.120 -6.041 1.00 0.00 C ATOM 258 C TYR A 20 -4.550 4.863 -5.005 1.00 0.00 C ATOM 259 O TYR A 20 -5.714 5.200 -5.223 1.00 0.00 O ATOM 260 CB TYR A 20 -3.638 4.182 -7.238 1.00 0.00 C ATOM 261 CG TYR A 20 -4.109 4.885 -8.491 1.00 0.00 C ATOM 262 CD1 TYR A 20 -5.463 5.029 -8.763 1.00 0.00 C ATOM 263 CD2 TYR A 20 -3.198 5.405 -9.402 1.00 0.00 C ATOM 264 CE1 TYR A 20 -5.898 5.670 -9.908 1.00 0.00 C ATOM 265 CE2 TYR A 20 -3.624 6.049 -10.549 1.00 0.00 C ATOM 266 CZ TYR A 20 -4.974 6.179 -10.797 1.00 0.00 C ATOM 267 OH TYR A 20 -5.403 6.819 -11.937 1.00 0.00 O ATOM 0 H TYR A 20 -1.596 4.169 -5.846 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.545 6.153 -6.379 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.691 3.684 -7.445 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.356 3.405 -6.975 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.189 4.633 -8.068 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.140 5.305 -9.211 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.955 5.772 -10.105 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.903 6.448 -11.247 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.627 7.119 -12.455 1.00 0.00 H new ATOM 277 N GLY A 21 -4.172 4.262 -3.880 1.00 0.00 N ATOM 278 CA GLY A 21 -5.135 3.970 -2.837 1.00 0.00 C ATOM 279 C GLY A 21 -5.660 2.553 -2.927 1.00 0.00 C ATOM 280 O GLY A 21 -6.853 2.312 -2.744 1.00 0.00 O ATOM 0 H GLY A 21 -3.216 3.973 -3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.671 4.123 -1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.968 4.670 -2.907 1.00 0.00 H new ATOM 284 N TYR A 22 -4.766 1.613 -3.215 1.00 0.00 N ATOM 285 CA TYR A 22 -5.147 0.209 -3.335 1.00 0.00 C ATOM 286 C TYR A 22 -3.956 -0.708 -3.080 1.00 0.00 C ATOM 287 O TYR A 22 -2.820 -0.374 -3.414 1.00 0.00 O ATOM 288 CB TYR A 22 -5.725 -0.065 -4.726 1.00 0.00 C ATOM 289 CG TYR A 22 -7.230 0.058 -4.795 1.00 0.00 C ATOM 290 CD1 TYR A 22 -8.052 -0.976 -4.364 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.830 1.208 -5.293 1.00 0.00 C ATOM 292 CE1 TYR A 22 -9.429 -0.868 -4.428 1.00 0.00 C ATOM 293 CE2 TYR A 22 -9.205 1.324 -5.360 1.00 0.00 C ATOM 294 CZ TYR A 22 -10.000 0.284 -4.927 1.00 0.00 C ATOM 295 OH TYR A 22 -11.370 0.396 -4.992 1.00 0.00 O ATOM 0 H TYR A 22 -3.775 1.797 -3.369 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.907 0.002 -2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.280 0.630 -5.438 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.437 -1.069 -5.038 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.608 -1.879 -3.972 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.211 2.025 -5.633 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.054 -1.681 -4.089 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.655 2.225 -5.750 1.00 0.00 H new ATOM 0 HH TYR A 22 -11.609 1.269 -5.367 1.00 0.00 H new ATOM 305 N CYS A 23 -4.225 -1.867 -2.488 1.00 0.00 N ATOM 306 CA CYS A 23 -3.177 -2.835 -2.189 1.00 0.00 C ATOM 307 C CYS A 23 -2.854 -3.684 -3.415 1.00 0.00 C ATOM 308 O CYS A 23 -3.595 -3.679 -4.398 1.00 0.00 O ATOM 309 CB CYS A 23 -3.602 -3.736 -1.028 1.00 0.00 C ATOM 310 SG CYS A 23 -4.050 -2.832 0.489 1.00 0.00 S ATOM 0 H CYS A 23 -5.161 -2.159 -2.206 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.280 -2.285 -1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.453 -4.340 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.789 -4.425 -0.801 1.00 0.00 H new ATOM 315 N GLY A 24 -1.745 -4.413 -3.349 1.00 0.00 N ATOM 316 CA GLY A 24 -1.345 -5.257 -4.459 1.00 0.00 C ATOM 317 C GLY A 24 0.022 -5.879 -4.254 1.00 0.00 C ATOM 318 O GLY A 24 0.450 -6.095 -3.120 1.00 0.00 O ATOM 0 H GLY A 24 -1.116 -4.434 -2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.083 -6.047 -4.594 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.338 -4.667 -5.375 1.00 0.00 H new ATOM 322 N SER A 25 0.709 -6.171 -5.354 1.00 0.00 N ATOM 323 CA SER A 25 2.035 -6.774 -5.291 1.00 0.00 C ATOM 324 C SER A 25 2.890 -6.341 -6.476 1.00 0.00 C ATOM 325 O SER A 25 2.523 -5.434 -7.223 1.00 0.00 O ATOM 326 CB SER A 25 1.921 -8.299 -5.260 1.00 0.00 C ATOM 327 OG SER A 25 1.556 -8.809 -6.531 1.00 0.00 O ATOM 0 H SER A 25 0.369 -5.999 -6.300 1.00 0.00 H new ATOM 0 HA SER A 25 2.518 -6.432 -4.376 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.872 -8.732 -4.951 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.179 -8.596 -4.519 1.00 0.00 H new ATOM 0 HG SER A 25 1.491 -9.786 -6.485 1.00 0.00 H new ATOM 333 N GLY A 26 4.034 -6.997 -6.640 1.00 0.00 N ATOM 334 CA GLY A 26 4.929 -6.669 -7.734 1.00 0.00 C ATOM 335 C GLY A 26 5.608 -5.328 -7.546 1.00 0.00 C ATOM 336 O GLY A 26 5.576 -4.756 -6.457 1.00 0.00 O ATOM 0 H GLY A 26 4.358 -7.751 -6.034 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.687 -7.447 -7.825 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.368 -6.661 -8.668 1.00 0.00 H new ATOM 340 N ALA A 27 6.224 -4.824 -8.609 1.00 0.00 N ATOM 341 CA ALA A 27 6.913 -3.540 -8.554 1.00 0.00 C ATOM 342 C ALA A 27 5.936 -2.375 -8.700 1.00 0.00 C ATOM 343 O ALA A 27 6.279 -1.229 -8.413 1.00 0.00 O ATOM 344 CB ALA A 27 7.984 -3.470 -9.632 1.00 0.00 C ATOM 0 H ALA A 27 6.261 -5.284 -9.519 1.00 0.00 H new ATOM 0 HA ALA A 27 7.387 -3.457 -7.576 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.491 -2.506 -9.580 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.709 -4.270 -9.478 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.521 -3.584 -10.612 1.00 0.00 H new ATOM 350 N ALA A 28 4.719 -2.673 -9.148 1.00 0.00 N ATOM 351 CA ALA A 28 3.701 -1.646 -9.331 1.00 0.00 C ATOM 352 C ALA A 28 3.052 -1.267 -8.004 1.00 0.00 C ATOM 353 O ALA A 28 2.668 -0.115 -7.797 1.00 0.00 O ATOM 354 CB ALA A 28 2.648 -2.119 -10.321 1.00 0.00 C ATOM 0 H ALA A 28 4.416 -3.616 -9.390 1.00 0.00 H new ATOM 0 HA ALA A 28 4.188 -0.756 -9.731 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.894 -1.343 -10.449 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.119 -2.328 -11.281 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.175 -3.026 -9.944 1.00 0.00 H new ATOM 360 N TYR A 29 2.930 -2.241 -7.108 1.00 0.00 N ATOM 361 CA TYR A 29 2.323 -2.005 -5.802 1.00 0.00 C ATOM 362 C TYR A 29 3.364 -2.089 -4.689 1.00 0.00 C ATOM 363 O TYR A 29 3.244 -1.419 -3.663 1.00 0.00 O ATOM 364 CB TYR A 29 1.203 -3.016 -5.549 1.00 0.00 C ATOM 365 CG TYR A 29 0.012 -2.839 -6.464 1.00 0.00 C ATOM 366 CD1 TYR A 29 0.069 -3.240 -7.793 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.168 -2.271 -6.000 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.016 -3.078 -8.634 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.257 -2.107 -6.835 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.176 -2.512 -8.150 1.00 0.00 C ATOM 371 OH TYR A 29 -3.259 -2.349 -8.984 1.00 0.00 O ATOM 0 H TYR A 29 3.243 -3.200 -7.261 1.00 0.00 H new ATOM 0 HA TYR A 29 1.904 -0.999 -5.802 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.599 -4.024 -5.673 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.872 -2.928 -4.514 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.976 -3.685 -8.175 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.235 -1.953 -4.970 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.955 -3.393 -9.665 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.167 -1.664 -6.459 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.996 -1.937 -8.487 1.00 0.00 H new ATOM 381 N CYS A 30 4.385 -2.913 -4.898 1.00 0.00 N ATOM 382 CA CYS A 30 5.447 -3.081 -3.911 1.00 0.00 C ATOM 383 C CYS A 30 6.796 -2.666 -4.490 1.00 0.00 C ATOM 384 O CYS A 30 7.821 -3.287 -4.210 1.00 0.00 O ATOM 385 CB CYS A 30 5.508 -4.534 -3.435 1.00 0.00 C ATOM 386 SG CYS A 30 4.131 -5.021 -2.346 1.00 0.00 S ATOM 0 H CYS A 30 4.500 -3.475 -5.741 1.00 0.00 H new ATOM 0 HA CYS A 30 5.222 -2.438 -3.060 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.517 -5.190 -4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.448 -4.692 -2.906 1.00 0.00 H new ATOM 391 N GLY A 31 6.787 -1.611 -5.298 1.00 0.00 N ATOM 392 CA GLY A 31 8.015 -1.131 -5.903 1.00 0.00 C ATOM 393 C GLY A 31 8.735 -0.120 -5.032 1.00 0.00 C ATOM 394 O GLY A 31 8.756 -0.250 -3.808 1.00 0.00 O ATOM 0 H GLY A 31 5.952 -1.080 -5.544 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.676 -1.976 -6.095 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.788 -0.678 -6.868 1.00 0.00 H new ATOM 398 N ALA A 32 9.326 0.888 -5.664 1.00 0.00 N ATOM 399 CA ALA A 32 10.051 1.925 -4.939 1.00 0.00 C ATOM 400 C ALA A 32 9.572 3.315 -5.345 1.00 0.00 C ATOM 401 O ALA A 32 10.366 4.249 -5.455 1.00 0.00 O ATOM 402 CB ALA A 32 11.546 1.789 -5.180 1.00 0.00 C ATOM 0 H ALA A 32 9.317 1.009 -6.677 1.00 0.00 H new ATOM 0 HA ALA A 32 9.852 1.797 -3.875 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.075 2.569 -4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.883 0.812 -4.835 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.753 1.889 -6.245 1.00 0.00 H new ATOM 408 N GLY A 33 8.268 3.444 -5.567 1.00 0.00 N ATOM 409 CA GLY A 33 7.704 4.722 -5.958 1.00 0.00 C ATOM 410 C GLY A 33 6.189 4.712 -5.949 1.00 0.00 C ATOM 411 O GLY A 33 5.557 5.675 -5.512 1.00 0.00 O ATOM 0 H GLY A 33 7.591 2.685 -5.483 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.063 5.497 -5.281 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.057 4.982 -6.956 1.00 0.00 H new ATOM 415 N ASN A 34 5.605 3.621 -6.432 1.00 0.00 N ATOM 416 CA ASN A 34 4.153 3.486 -6.477 1.00 0.00 C ATOM 417 C ASN A 34 3.597 3.079 -5.115 1.00 0.00 C ATOM 418 O ASN A 34 2.429 3.321 -4.815 1.00 0.00 O ATOM 419 CB ASN A 34 3.750 2.454 -7.532 1.00 0.00 C ATOM 420 CG ASN A 34 4.223 2.831 -8.922 1.00 0.00 C ATOM 421 OD1 ASN A 34 4.036 3.963 -9.368 1.00 0.00 O ATOM 422 ND2 ASN A 34 4.839 1.881 -9.615 1.00 0.00 N ATOM 0 H ASN A 34 6.115 2.817 -6.798 1.00 0.00 H new ATOM 0 HA ASN A 34 3.733 4.456 -6.744 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.164 1.482 -7.262 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.665 2.349 -7.537 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.179 2.076 -10.557 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.972 0.956 -9.206 1.00 0.00 H new ATOM 429 N CYS A 35 4.440 2.458 -4.295 1.00 0.00 N ATOM 430 CA CYS A 35 4.029 2.015 -2.967 1.00 0.00 C ATOM 431 C CYS A 35 4.039 3.174 -1.976 1.00 0.00 C ATOM 432 O CYS A 35 5.100 3.629 -1.550 1.00 0.00 O ATOM 433 CB CYS A 35 4.959 0.906 -2.473 1.00 0.00 C ATOM 434 SG CYS A 35 6.721 1.370 -2.458 1.00 0.00 S ATOM 0 H CYS A 35 5.411 2.250 -4.527 1.00 0.00 H new ATOM 0 HA CYS A 35 3.011 1.631 -3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.661 0.618 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.830 0.028 -3.107 1.00 0.00 H new ATOM 439 N ARG A 36 2.851 3.649 -1.610 1.00 0.00 N ATOM 440 CA ARG A 36 2.732 4.756 -0.666 1.00 0.00 C ATOM 441 C ARG A 36 2.891 4.271 0.773 1.00 0.00 C ATOM 442 O ARG A 36 3.593 4.892 1.571 1.00 0.00 O ATOM 443 CB ARG A 36 1.381 5.455 -0.834 1.00 0.00 C ATOM 444 CG ARG A 36 1.140 6.571 0.170 1.00 0.00 C ATOM 445 CD ARG A 36 0.043 7.514 -0.297 1.00 0.00 C ATOM 446 NE ARG A 36 -1.198 6.804 -0.596 1.00 0.00 N ATOM 447 CZ ARG A 36 -2.389 7.393 -0.675 1.00 0.00 C ATOM 448 NH1 ARG A 36 -2.505 8.700 -0.477 1.00 0.00 N ATOM 449 NH2 ARG A 36 -3.467 6.673 -0.953 1.00 0.00 N ATOM 0 H ARG A 36 1.961 3.286 -1.951 1.00 0.00 H new ATOM 0 HA ARG A 36 3.531 5.466 -0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.317 5.865 -1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.585 4.716 -0.740 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.866 6.142 1.134 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.063 7.131 0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.144 8.262 0.473 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.378 8.048 -1.186 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.149 5.797 -0.754 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.679 9.259 -0.263 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.420 9.146 -0.539 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.383 5.668 -1.106 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.380 7.124 -1.014 1.00 0.00 H new ATOM 463 N CYS A 37 2.231 3.164 1.100 1.00 0.00 N ATOM 464 CA CYS A 37 2.298 2.607 2.447 1.00 0.00 C ATOM 465 C CYS A 37 2.734 1.145 2.421 1.00 0.00 C ATOM 466 O CYS A 37 2.545 0.446 1.426 1.00 0.00 O ATOM 467 CB CYS A 37 0.937 2.733 3.138 1.00 0.00 C ATOM 468 SG CYS A 37 1.008 3.501 4.789 1.00 0.00 S ATOM 0 H CYS A 37 1.645 2.636 0.453 1.00 0.00 H new ATOM 0 HA CYS A 37 3.042 3.173 3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.273 3.321 2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.495 1.741 3.229 1.00 0.00 H new ATOM 473 N GLN A 38 3.317 0.692 3.527 1.00 0.00 N ATOM 474 CA GLN A 38 3.781 -0.686 3.646 1.00 0.00 C ATOM 475 C GLN A 38 4.894 -0.979 2.646 1.00 0.00 C ATOM 476 O GLN A 38 4.876 -2.002 1.961 1.00 0.00 O ATOM 477 CB GLN A 38 2.619 -1.661 3.440 1.00 0.00 C ATOM 478 CG GLN A 38 2.634 -2.833 4.409 1.00 0.00 C ATOM 479 CD GLN A 38 3.259 -4.078 3.810 1.00 0.00 C ATOM 480 OE1 GLN A 38 2.523 -5.183 3.840 1.00 0.00 O flip ATOM 481 NE2 GLN A 38 4.390 -4.047 3.325 1.00 0.00 N flip ATOM 0 H GLN A 38 3.480 1.262 4.357 1.00 0.00 H new ATOM 0 HA GLN A 38 4.181 -0.819 4.651 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.678 -1.121 3.549 1.00 0.00 H new ATOM 0 HB3 GLN A 38 2.651 -2.043 2.420 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.185 -2.551 5.306 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.613 -3.057 4.719 1.00 0.00 H new ATOM 0 HE21 GLN A 38 4.920 -3.176 3.323 1.00 0.00 H new ATOM 0 HE22 GLN A 38 4.797 -4.893 2.925 1.00 0.00 H new ATOM 490 N CYS A 39 5.865 -0.077 2.572 1.00 0.00 N ATOM 491 CA CYS A 39 6.992 -0.242 1.660 1.00 0.00 C ATOM 492 C CYS A 39 8.316 -0.078 2.397 1.00 0.00 C ATOM 493 O CYS A 39 9.262 -0.833 2.172 1.00 0.00 O ATOM 494 CB CYS A 39 6.904 0.764 0.511 1.00 0.00 C ATOM 495 SG CYS A 39 7.540 0.131 -1.075 1.00 0.00 S ATOM 0 H CYS A 39 5.896 0.775 3.131 1.00 0.00 H new ATOM 0 HA CYS A 39 6.947 -1.251 1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.864 1.062 0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.461 1.661 0.783 1.00 0.00 H new ATOM 500 N ARG A 40 8.375 0.910 3.281 1.00 0.00 N ATOM 501 CA ARG A 40 9.581 1.173 4.056 1.00 0.00 C ATOM 502 C ARG A 40 9.629 0.293 5.303 1.00 0.00 C ATOM 503 O ARG A 40 10.705 -0.003 5.823 1.00 0.00 O ATOM 504 CB ARG A 40 9.646 2.651 4.453 1.00 0.00 C ATOM 505 CG ARG A 40 10.676 3.446 3.666 1.00 0.00 C ATOM 506 CD ARG A 40 10.181 3.765 2.265 1.00 0.00 C ATOM 507 NE ARG A 40 11.052 4.718 1.580 1.00 0.00 N ATOM 508 CZ ARG A 40 11.052 4.908 0.263 1.00 0.00 C ATOM 509 NH1 ARG A 40 10.229 4.214 -0.515 1.00 0.00 N ATOM 510 NH2 ARG A 40 11.875 5.795 -0.279 1.00 0.00 N ATOM 0 H ARG A 40 7.600 1.543 3.479 1.00 0.00 H new ATOM 0 HA ARG A 40 10.443 0.935 3.433 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.664 3.101 4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.877 2.724 5.516 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.902 4.373 4.193 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.605 2.879 3.605 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.122 2.845 1.683 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.171 4.172 2.321 1.00 0.00 H new ATOM 0 HE ARG A 40 11.698 5.270 2.145 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.593 3.531 -0.104 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.233 4.364 -1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.508 6.332 0.314 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.875 5.941 -1.289 1.00 0.00 H new ATOM 524 N GLY A 41 8.458 -0.122 5.778 1.00 0.00 N ATOM 525 CA GLY A 41 8.394 -0.963 6.959 1.00 0.00 C ATOM 526 C GLY A 41 8.547 -0.173 8.243 1.00 0.00 C ATOM 527 O GLY A 41 8.172 -0.699 9.312 1.00 0.00 O ATOM 528 OXT GLY A 41 9.043 0.972 8.181 1.00 0.00 O ATOM 0 H GLY A 41 7.554 0.109 5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.441 -1.492 6.973 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.178 -1.719 6.906 1.00 0.00 H new TER 532 GLY A 41