USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 383 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= -0.158 (180deg=-0.158) USER MOD Single : A 4 SER OG : rot 178:sc= -1.48! USER MOD Single : A 9 TYR OH : rot -136:sc= 1.29 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.225 F(o=-0.94,f=-0.23) USER MOD Single : A 25 GLN : amide:sc= -0.187 K(o=-0.19,f=-3!) USER MOD Single : A 26 GLN : amide:sc= -1.93 K(o=-1.9,f=-3.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 42 GLN : amide:sc= -0.0887 K(o=-0.089,f=-0.65) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.445 5.013 6.838 1.00 0.00 N HETATM 2 CA PCA A 1 -12.658 3.820 7.096 1.00 0.00 C HETATM 3 CB PCA A 1 -13.209 3.196 8.363 1.00 0.00 C HETATM 4 CG PCA A 1 -14.341 4.090 8.817 1.00 0.00 C HETATM 5 CD PCA A 1 -14.425 5.144 7.722 1.00 0.00 C HETATM 6 OE PCA A 1 -15.306 5.995 7.666 1.00 0.00 O HETATM 7 C PCA A 1 -12.784 2.848 5.943 1.00 0.00 C HETATM 8 O PCA A 1 -11.894 2.051 5.685 1.00 0.00 O HETATM 0 H2 PCA A 1 -13.349 5.671 7.637 1.00 0.00 H new HETATM 0 HA PCA A 1 -11.602 4.068 7.207 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -13.565 2.183 8.175 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.437 3.126 9.130 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.275 3.537 8.913 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -14.134 4.537 9.789 1.00 0.00 H new ATOM 15 N ARG A 2 -13.869 2.969 5.203 1.00 0.00 N ATOM 16 CA ARG A 2 -14.125 2.069 4.084 1.00 0.00 C ATOM 17 C ARG A 2 -13.360 2.497 2.839 1.00 0.00 C ATOM 18 O ARG A 2 -13.204 1.726 1.889 1.00 0.00 O ATOM 19 CB ARG A 2 -15.619 1.936 3.789 1.00 0.00 C ATOM 20 CG ARG A 2 -16.330 3.239 3.461 1.00 0.00 C ATOM 21 CD ARG A 2 -17.767 2.976 3.059 1.00 0.00 C ATOM 22 NE ARG A 2 -17.852 2.160 1.835 1.00 0.00 N ATOM 23 CZ ARG A 2 -18.716 1.145 1.638 1.00 0.00 C ATOM 24 NH1 ARG A 2 -19.575 0.791 2.600 1.00 0.00 N ATOM 25 NH2 ARG A 2 -18.716 0.489 0.479 1.00 0.00 N ATOM 0 H ARG A 2 -14.588 3.677 5.352 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.762 1.085 4.379 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -15.749 1.249 2.953 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -16.105 1.482 4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -16.304 3.901 4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -15.808 3.751 2.652 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -18.285 2.467 3.872 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -18.279 3.925 2.900 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.206 2.381 1.077 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -19.579 1.290 3.489 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -20.226 0.022 2.444 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -18.063 0.755 -0.258 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -19.369 -0.280 0.328 1.00 0.00 H new ATOM 39 N GLY A 3 -12.881 3.715 2.855 1.00 0.00 N ATOM 40 CA GLY A 3 -12.101 4.225 1.758 1.00 0.00 C ATOM 41 C GLY A 3 -10.664 4.375 2.162 1.00 0.00 C ATOM 42 O GLY A 3 -9.917 5.159 1.573 1.00 0.00 O ATOM 0 H GLY A 3 -13.019 4.375 3.621 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.177 3.550 0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.498 5.189 1.439 1.00 0.00 H new ATOM 46 N SER A 4 -10.287 3.643 3.188 1.00 0.00 N ATOM 47 CA SER A 4 -8.956 3.675 3.701 1.00 0.00 C ATOM 48 C SER A 4 -8.094 2.685 2.917 1.00 0.00 C ATOM 49 O SER A 4 -8.572 1.606 2.538 1.00 0.00 O ATOM 50 CB SER A 4 -8.969 3.325 5.203 1.00 0.00 C ATOM 51 OG SER A 4 -7.670 3.375 5.777 1.00 0.00 O ATOM 0 H SER A 4 -10.910 3.007 3.686 1.00 0.00 H new ATOM 0 HA SER A 4 -8.535 4.674 3.588 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.624 4.018 5.730 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.386 2.327 5.338 1.00 0.00 H new ATOM 0 HG SER A 4 -7.728 3.180 6.736 1.00 0.00 H new ATOM 57 N PRO A 5 -6.818 3.030 2.665 1.00 0.00 N ATOM 58 CA PRO A 5 -5.874 2.164 1.944 1.00 0.00 C ATOM 59 C PRO A 5 -5.726 0.803 2.622 1.00 0.00 C ATOM 60 O PRO A 5 -5.461 -0.211 1.974 1.00 0.00 O ATOM 61 CB PRO A 5 -4.554 2.916 2.049 1.00 0.00 C ATOM 62 CG PRO A 5 -4.919 4.330 2.279 1.00 0.00 C ATOM 63 CD PRO A 5 -6.199 4.316 3.040 1.00 0.00 C ATOM 0 HA PRO A 5 -6.201 1.969 0.923 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.947 2.530 2.868 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.967 2.806 1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.140 4.846 2.840 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.035 4.860 1.333 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.026 4.378 4.114 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.834 5.160 2.770 1.00 0.00 H new ATOM 71 N ARG A 6 -5.933 0.783 3.932 1.00 0.00 N ATOM 72 CA ARG A 6 -5.810 -0.443 4.713 1.00 0.00 C ATOM 73 C ARG A 6 -6.899 -1.457 4.332 1.00 0.00 C ATOM 74 O ARG A 6 -6.766 -2.660 4.596 1.00 0.00 O ATOM 75 CB ARG A 6 -5.827 -0.145 6.215 1.00 0.00 C ATOM 76 CG ARG A 6 -7.136 0.405 6.740 1.00 0.00 C ATOM 77 CD ARG A 6 -7.012 0.809 8.193 1.00 0.00 C ATOM 78 NE ARG A 6 -6.084 1.938 8.375 1.00 0.00 N ATOM 79 CZ ARG A 6 -5.691 2.418 9.556 1.00 0.00 C ATOM 80 NH1 ARG A 6 -6.103 1.839 10.682 1.00 0.00 N ATOM 81 NH2 ARG A 6 -4.877 3.471 9.604 1.00 0.00 N ATOM 0 H ARG A 6 -6.188 1.605 4.479 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.846 -0.892 4.476 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.592 -1.062 6.755 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.034 0.569 6.438 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.437 1.266 6.144 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.919 -0.346 6.633 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.994 1.082 8.578 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.665 -0.043 8.778 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.715 2.386 7.536 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.720 1.028 10.642 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.802 2.207 11.584 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.556 3.908 8.740 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.574 3.841 10.505 1.00 0.00 H new ATOM 95 N ALA A 7 -7.964 -0.974 3.700 1.00 0.00 N ATOM 96 CA ALA A 7 -9.006 -1.843 3.217 1.00 0.00 C ATOM 97 C ALA A 7 -8.503 -2.553 1.975 1.00 0.00 C ATOM 98 O ALA A 7 -8.649 -3.763 1.849 1.00 0.00 O ATOM 99 CB ALA A 7 -10.285 -1.068 2.925 1.00 0.00 C ATOM 0 H ALA A 7 -8.119 0.017 3.515 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.252 -2.576 3.986 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.051 -1.753 2.562 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.634 -0.584 3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.087 -0.311 2.166 1.00 0.00 H new ATOM 105 N GLU A 8 -7.832 -1.792 1.093 1.00 0.00 N ATOM 106 CA GLU A 8 -7.239 -2.342 -0.132 1.00 0.00 C ATOM 107 C GLU A 8 -6.242 -3.411 0.234 1.00 0.00 C ATOM 108 O GLU A 8 -6.118 -4.428 -0.443 1.00 0.00 O ATOM 109 CB GLU A 8 -6.467 -1.282 -0.911 1.00 0.00 C ATOM 110 CG GLU A 8 -7.248 -0.092 -1.386 1.00 0.00 C ATOM 111 CD GLU A 8 -6.349 0.861 -2.127 1.00 0.00 C ATOM 112 OE1 GLU A 8 -6.324 0.843 -3.373 1.00 0.00 O ATOM 113 OE2 GLU A 8 -5.634 1.641 -1.476 1.00 0.00 O ATOM 0 H GLU A 8 -7.688 -0.789 1.210 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.058 -2.728 -0.739 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.651 -0.925 -0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.014 -1.760 -1.779 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.060 -0.417 -2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.705 0.415 -0.536 1.00 0.00 H new ATOM 120 N TYR A 9 -5.510 -3.142 1.295 1.00 0.00 N ATOM 121 CA TYR A 9 -4.502 -4.031 1.809 1.00 0.00 C ATOM 122 C TYR A 9 -5.097 -5.389 2.156 1.00 0.00 C ATOM 123 O TYR A 9 -4.692 -6.414 1.602 1.00 0.00 O ATOM 124 CB TYR A 9 -3.854 -3.408 3.041 1.00 0.00 C ATOM 125 CG TYR A 9 -2.729 -4.216 3.611 1.00 0.00 C ATOM 126 CD1 TYR A 9 -2.878 -4.909 4.797 1.00 0.00 C ATOM 127 CD2 TYR A 9 -1.517 -4.288 2.957 1.00 0.00 C ATOM 128 CE1 TYR A 9 -1.845 -5.651 5.319 1.00 0.00 C ATOM 129 CE2 TYR A 9 -0.484 -5.023 3.462 1.00 0.00 C ATOM 130 CZ TYR A 9 -0.640 -5.703 4.640 1.00 0.00 C ATOM 131 OH TYR A 9 0.419 -6.432 5.142 1.00 0.00 O ATOM 0 H TYR A 9 -5.605 -2.280 1.832 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.746 -4.184 1.039 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.481 -2.417 2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.615 -3.271 3.809 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.821 -4.867 5.322 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.383 -3.753 2.028 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.972 -6.187 6.248 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.456 -5.068 2.933 1.00 0.00 H new ATOM 0 HH TYR A 9 1.244 -5.908 5.062 1.00 0.00 H new ATOM 141 N GLU A 10 -6.079 -5.380 3.032 1.00 0.00 N ATOM 142 CA GLU A 10 -6.705 -6.598 3.491 1.00 0.00 C ATOM 143 C GLU A 10 -7.503 -7.305 2.401 1.00 0.00 C ATOM 144 O GLU A 10 -7.447 -8.522 2.305 1.00 0.00 O ATOM 145 CB GLU A 10 -7.554 -6.342 4.714 1.00 0.00 C ATOM 146 CG GLU A 10 -6.764 -6.032 5.967 1.00 0.00 C ATOM 147 CD GLU A 10 -5.920 -7.201 6.411 1.00 0.00 C ATOM 148 OE1 GLU A 10 -6.484 -8.208 6.862 1.00 0.00 O ATOM 149 OE2 GLU A 10 -4.688 -7.127 6.345 1.00 0.00 O ATOM 0 H GLU A 10 -6.464 -4.530 3.444 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.898 -7.277 3.767 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.226 -5.509 4.507 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.177 -7.217 4.899 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.122 -5.170 5.786 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.450 -5.756 6.768 1.00 0.00 H new ATOM 156 N VAL A 11 -8.216 -6.553 1.564 1.00 0.00 N ATOM 157 CA VAL A 11 -8.993 -7.167 0.471 1.00 0.00 C ATOM 158 C VAL A 11 -8.057 -7.900 -0.496 1.00 0.00 C ATOM 159 O VAL A 11 -8.350 -9.007 -0.957 1.00 0.00 O ATOM 160 CB VAL A 11 -9.880 -6.127 -0.291 1.00 0.00 C ATOM 161 CG1 VAL A 11 -10.591 -6.766 -1.481 1.00 0.00 C ATOM 162 CG2 VAL A 11 -10.913 -5.530 0.650 1.00 0.00 C ATOM 0 H VAL A 11 -8.277 -5.536 1.613 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.676 -7.888 0.922 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.222 -5.342 -0.662 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.198 -6.016 -1.988 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.851 -7.164 -2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.232 -7.575 -1.130 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.524 -4.808 0.109 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.550 -6.323 1.042 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.407 -5.030 1.476 1.00 0.00 H new ATOM 172 N CYS A 12 -6.904 -7.306 -0.722 1.00 0.00 N ATOM 173 CA CYS A 12 -5.871 -7.867 -1.579 1.00 0.00 C ATOM 174 C CYS A 12 -5.378 -9.221 -1.021 1.00 0.00 C ATOM 175 O CYS A 12 -5.038 -10.145 -1.772 1.00 0.00 O ATOM 176 CB CYS A 12 -4.723 -6.850 -1.684 1.00 0.00 C ATOM 177 SG CYS A 12 -3.331 -7.304 -2.752 1.00 0.00 S ATOM 0 H CYS A 12 -6.651 -6.407 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.272 -8.060 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.135 -5.907 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.337 -6.667 -0.681 1.00 0.00 H new ATOM 182 N ARG A 13 -5.403 -9.345 0.293 1.00 0.00 N ATOM 183 CA ARG A 13 -4.984 -10.559 0.967 1.00 0.00 C ATOM 184 C ARG A 13 -6.126 -11.573 0.941 1.00 0.00 C ATOM 185 O ARG A 13 -5.908 -12.765 0.705 1.00 0.00 O ATOM 186 CB ARG A 13 -4.595 -10.240 2.409 1.00 0.00 C ATOM 187 CG ARG A 13 -3.533 -9.161 2.525 1.00 0.00 C ATOM 188 CD ARG A 13 -3.230 -8.811 3.968 1.00 0.00 C ATOM 189 NE ARG A 13 -2.536 -9.885 4.668 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.271 -9.897 5.981 1.00 0.00 C ATOM 191 NH1 ARG A 13 -2.844 -9.009 6.803 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.461 -10.818 6.477 1.00 0.00 N ATOM 0 H ARG A 13 -5.715 -8.606 0.923 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.119 -10.982 0.455 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.484 -9.924 2.955 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.232 -11.149 2.889 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.620 -9.498 2.035 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.866 -8.267 1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.621 -7.908 3.999 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.161 -8.585 4.487 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.229 -10.687 4.117 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.490 -8.313 6.431 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.634 -9.028 7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.042 -11.514 5.860 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.256 -10.832 7.476 1.00 0.00 H new ATOM 206 N LEU A 14 -7.349 -11.083 1.167 1.00 0.00 N ATOM 207 CA LEU A 14 -8.559 -11.915 1.159 1.00 0.00 C ATOM 208 C LEU A 14 -8.718 -12.652 -0.162 1.00 0.00 C ATOM 209 O LEU A 14 -9.056 -13.832 -0.172 1.00 0.00 O ATOM 210 CB LEU A 14 -9.818 -11.081 1.450 1.00 0.00 C ATOM 211 CG LEU A 14 -9.903 -10.418 2.833 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.177 -9.597 2.953 1.00 0.00 C ATOM 213 CD2 LEU A 14 -9.843 -11.462 3.939 1.00 0.00 C ATOM 0 H LEU A 14 -7.529 -10.098 1.361 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.442 -12.652 1.954 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.891 -10.300 0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.689 -11.725 1.328 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.047 -9.753 2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.220 -9.135 3.939 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.183 -8.821 2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.042 -10.246 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.905 -10.969 4.909 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.677 -12.155 3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.904 -12.011 3.871 1.00 0.00 H new ATOM 225 N ARG A 15 -8.433 -11.958 -1.269 1.00 0.00 N ATOM 226 CA ARG A 15 -8.511 -12.563 -2.608 1.00 0.00 C ATOM 227 C ARG A 15 -7.640 -13.813 -2.674 1.00 0.00 C ATOM 228 O ARG A 15 -8.095 -14.891 -3.101 1.00 0.00 O ATOM 229 CB ARG A 15 -8.066 -11.574 -3.696 1.00 0.00 C ATOM 230 CG ARG A 15 -8.896 -10.302 -3.787 1.00 0.00 C ATOM 231 CD ARG A 15 -10.350 -10.589 -4.124 1.00 0.00 C ATOM 232 NE ARG A 15 -11.141 -9.353 -4.180 1.00 0.00 N ATOM 233 CZ ARG A 15 -12.465 -9.289 -4.389 1.00 0.00 C ATOM 234 NH1 ARG A 15 -13.147 -10.389 -4.682 1.00 0.00 N ATOM 235 NH2 ARG A 15 -13.092 -8.120 -4.356 1.00 0.00 N ATOM 0 H ARG A 15 -8.147 -10.979 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.552 -12.831 -2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.027 -11.300 -3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.097 -12.080 -4.661 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.843 -9.767 -2.839 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.471 -9.646 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.408 -11.104 -5.083 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.773 -11.260 -3.376 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.644 -8.472 -4.049 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.665 -11.285 -4.749 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.153 -10.338 -4.840 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.567 -7.265 -4.171 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -14.099 -8.076 -4.515 1.00 0.00 H new ATOM 249 N CYS A 16 -6.417 -13.684 -2.195 1.00 0.00 N ATOM 250 CA CYS A 16 -5.487 -14.782 -2.190 1.00 0.00 C ATOM 251 C CYS A 16 -5.928 -15.885 -1.245 1.00 0.00 C ATOM 252 O CYS A 16 -5.872 -17.024 -1.598 1.00 0.00 O ATOM 253 CB CYS A 16 -4.076 -14.306 -1.871 1.00 0.00 C ATOM 254 SG CYS A 16 -3.379 -13.204 -3.138 1.00 0.00 S ATOM 0 H CYS A 16 -6.048 -12.818 -1.802 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.474 -15.205 -3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.084 -13.786 -0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.425 -15.173 -1.757 1.00 0.00 H new ATOM 259 N GLN A 17 -6.433 -15.528 -0.075 1.00 0.00 N ATOM 260 CA GLN A 17 -6.883 -16.526 0.913 1.00 0.00 C ATOM 261 C GLN A 17 -8.024 -17.406 0.381 1.00 0.00 C ATOM 262 O GLN A 17 -8.171 -18.572 0.775 1.00 0.00 O ATOM 263 CB GLN A 17 -7.292 -15.852 2.222 1.00 0.00 C ATOM 264 CG GLN A 17 -6.133 -15.207 2.957 1.00 0.00 C ATOM 265 CD GLN A 17 -6.555 -14.511 4.221 1.00 0.00 C ATOM 266 OE1 GLN A 17 -6.845 -13.247 4.116 1.00 0.00 O flip ATOM 267 NE2 GLN A 17 -6.603 -15.108 5.297 1.00 0.00 N flip ATOM 0 H GLN A 17 -6.546 -14.559 0.224 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.034 -17.182 1.105 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -8.046 -15.093 2.011 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -7.758 -16.592 2.873 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.393 -15.970 3.198 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.646 -14.488 2.298 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.369 -16.100 5.341 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.877 -14.611 6.144 1.00 0.00 H new ATOM 276 N VAL A 18 -8.816 -16.858 -0.512 1.00 0.00 N ATOM 277 CA VAL A 18 -9.913 -17.602 -1.083 1.00 0.00 C ATOM 278 C VAL A 18 -9.443 -18.475 -2.257 1.00 0.00 C ATOM 279 O VAL A 18 -9.755 -19.678 -2.308 1.00 0.00 O ATOM 280 CB VAL A 18 -11.058 -16.657 -1.548 1.00 0.00 C ATOM 281 CG1 VAL A 18 -12.210 -17.437 -2.178 1.00 0.00 C ATOM 282 CG2 VAL A 18 -11.564 -15.821 -0.386 1.00 0.00 C ATOM 0 H VAL A 18 -8.721 -15.903 -0.857 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.300 -18.253 -0.300 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.647 -15.994 -2.309 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.991 -16.744 -2.491 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.845 -17.988 -3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.617 -18.137 -1.449 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.364 -15.166 -0.730 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.944 -16.478 0.397 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.747 -15.218 0.011 1.00 0.00 H new ATOM 292 N ALA A 19 -8.686 -17.889 -3.178 1.00 0.00 N ATOM 293 CA ALA A 19 -8.257 -18.609 -4.379 1.00 0.00 C ATOM 294 C ALA A 19 -6.959 -19.392 -4.187 1.00 0.00 C ATOM 295 O ALA A 19 -6.908 -20.590 -4.459 1.00 0.00 O ATOM 296 CB ALA A 19 -8.130 -17.660 -5.552 1.00 0.00 C ATOM 0 H ALA A 19 -8.357 -16.925 -3.120 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.034 -19.344 -4.587 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.810 -18.214 -6.435 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.095 -17.191 -5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.393 -16.891 -5.320 1.00 0.00 H new ATOM 302 N GLU A 20 -5.948 -18.735 -3.681 1.00 0.00 N ATOM 303 CA GLU A 20 -4.623 -19.314 -3.517 1.00 0.00 C ATOM 304 C GLU A 20 -4.465 -19.787 -2.088 1.00 0.00 C ATOM 305 O GLU A 20 -3.973 -19.050 -1.222 1.00 0.00 O ATOM 306 CB GLU A 20 -3.548 -18.263 -3.832 1.00 0.00 C ATOM 307 CG GLU A 20 -3.632 -17.671 -5.228 1.00 0.00 C ATOM 308 CD GLU A 20 -3.277 -18.656 -6.312 1.00 0.00 C ATOM 309 OE1 GLU A 20 -4.041 -19.589 -6.568 1.00 0.00 O ATOM 310 OE2 GLU A 20 -2.228 -18.488 -6.959 1.00 0.00 O ATOM 0 H GLU A 20 -6.014 -17.768 -3.364 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.507 -20.155 -4.201 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.624 -17.455 -3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.566 -18.717 -3.703 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.643 -17.301 -5.399 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.963 -16.813 -5.293 1.00 0.00 H new ATOM 317 N ARG A 21 -4.893 -20.985 -1.816 1.00 0.00 N ATOM 318 CA ARG A 21 -4.888 -21.472 -0.457 1.00 0.00 C ATOM 319 C ARG A 21 -3.574 -22.097 -0.060 1.00 0.00 C ATOM 320 O ARG A 21 -3.501 -23.271 0.333 1.00 0.00 O ATOM 321 CB ARG A 21 -6.074 -22.368 -0.179 1.00 0.00 C ATOM 322 CG ARG A 21 -7.378 -21.632 -0.354 1.00 0.00 C ATOM 323 CD ARG A 21 -8.566 -22.473 0.023 1.00 0.00 C ATOM 324 NE ARG A 21 -8.527 -22.898 1.425 1.00 0.00 N ATOM 325 CZ ARG A 21 -9.011 -22.184 2.453 1.00 0.00 C ATOM 326 NH1 ARG A 21 -9.255 -20.878 2.312 1.00 0.00 N ATOM 327 NH2 ARG A 21 -9.172 -22.755 3.636 1.00 0.00 N ATOM 0 H ARG A 21 -5.249 -21.644 -2.509 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.997 -20.599 0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.047 -23.227 -0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.008 -22.756 0.838 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.367 -20.729 0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.476 -21.314 -1.392 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.480 -21.907 -0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.604 -23.353 -0.620 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.102 -23.801 1.634 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.073 -20.419 1.420 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.623 -20.340 3.097 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.928 -23.737 3.766 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.540 -22.213 4.418 1.00 0.00 H new ATOM 341 N GLY A 22 -2.551 -21.304 -0.183 1.00 0.00 N ATOM 342 CA GLY A 22 -1.248 -21.668 0.202 1.00 0.00 C ATOM 343 C GLY A 22 -0.698 -20.597 1.078 1.00 0.00 C ATOM 344 O GLY A 22 -0.890 -19.403 0.785 1.00 0.00 O ATOM 0 H GLY A 22 -2.618 -20.361 -0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.262 -22.621 0.731 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.616 -21.800 -0.676 1.00 0.00 H new ATOM 348 N VAL A 23 -0.017 -20.986 2.127 1.00 0.00 N ATOM 349 CA VAL A 23 0.496 -20.041 3.106 1.00 0.00 C ATOM 350 C VAL A 23 1.507 -19.101 2.470 1.00 0.00 C ATOM 351 O VAL A 23 1.387 -17.874 2.573 1.00 0.00 O ATOM 352 CB VAL A 23 1.144 -20.758 4.314 1.00 0.00 C ATOM 353 CG1 VAL A 23 1.626 -19.751 5.344 1.00 0.00 C ATOM 354 CG2 VAL A 23 0.166 -21.734 4.946 1.00 0.00 C ATOM 0 H VAL A 23 0.200 -21.961 2.332 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.355 -19.465 3.468 1.00 0.00 H new ATOM 0 HB VAL A 23 2.006 -21.318 3.952 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.078 -20.278 6.184 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.365 -19.091 4.890 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.781 -19.160 5.698 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.641 -22.228 5.794 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.717 -21.194 5.289 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.129 -22.481 4.210 1.00 0.00 H new ATOM 364 N GLU A 24 2.465 -19.673 1.762 1.00 0.00 N ATOM 365 CA GLU A 24 3.501 -18.886 1.138 1.00 0.00 C ATOM 366 C GLU A 24 2.940 -17.994 0.045 1.00 0.00 C ATOM 367 O GLU A 24 3.393 -16.879 -0.126 1.00 0.00 O ATOM 368 CB GLU A 24 4.643 -19.759 0.618 1.00 0.00 C ATOM 369 CG GLU A 24 4.219 -20.858 -0.324 1.00 0.00 C ATOM 370 CD GLU A 24 5.385 -21.651 -0.834 1.00 0.00 C ATOM 371 OE1 GLU A 24 5.825 -22.585 -0.145 1.00 0.00 O ATOM 372 OE2 GLU A 24 5.887 -21.363 -1.948 1.00 0.00 O ATOM 0 H GLU A 24 2.543 -20.678 1.608 1.00 0.00 H new ATOM 0 HA GLU A 24 3.919 -18.237 1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.366 -19.122 0.109 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.156 -20.207 1.469 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.525 -21.525 0.188 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.681 -20.424 -1.167 1.00 0.00 H new ATOM 379 N GLN A 25 1.909 -18.476 -0.643 1.00 0.00 N ATOM 380 CA GLN A 25 1.263 -17.717 -1.718 1.00 0.00 C ATOM 381 C GLN A 25 0.679 -16.431 -1.164 1.00 0.00 C ATOM 382 O GLN A 25 0.911 -15.342 -1.689 1.00 0.00 O ATOM 383 CB GLN A 25 0.143 -18.526 -2.373 1.00 0.00 C ATOM 384 CG GLN A 25 0.582 -19.851 -2.949 1.00 0.00 C ATOM 385 CD GLN A 25 -0.532 -20.542 -3.696 1.00 0.00 C ATOM 386 OE1 GLN A 25 -1.310 -21.304 -3.123 1.00 0.00 O ATOM 387 NE2 GLN A 25 -0.618 -20.291 -4.972 1.00 0.00 N ATOM 0 H GLN A 25 1.498 -19.395 -0.476 1.00 0.00 H new ATOM 0 HA GLN A 25 2.021 -17.494 -2.469 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.638 -18.706 -1.634 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.303 -17.928 -3.168 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.425 -19.692 -3.622 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.934 -20.497 -2.144 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.045 -19.653 -5.412 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.349 -20.732 -5.530 1.00 0.00 H new ATOM 396 N GLN A 26 -0.039 -16.567 -0.075 1.00 0.00 N ATOM 397 CA GLN A 26 -0.668 -15.450 0.592 1.00 0.00 C ATOM 398 C GLN A 26 0.370 -14.503 1.175 1.00 0.00 C ATOM 399 O GLN A 26 0.196 -13.281 1.134 1.00 0.00 O ATOM 400 CB GLN A 26 -1.622 -15.970 1.640 1.00 0.00 C ATOM 401 CG GLN A 26 -2.788 -16.719 1.022 1.00 0.00 C ATOM 402 CD GLN A 26 -3.558 -17.535 2.014 1.00 0.00 C ATOM 403 OE1 GLN A 26 -3.619 -17.208 3.192 1.00 0.00 O ATOM 404 NE2 GLN A 26 -4.174 -18.583 1.544 1.00 0.00 N ATOM 0 H GLN A 26 -0.205 -17.465 0.379 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.239 -14.868 -0.132 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.087 -16.631 2.322 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.999 -15.137 2.233 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.461 -16.004 0.549 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.414 -17.374 0.235 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.096 -18.819 0.555 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.734 -19.167 2.165 1.00 0.00 H new ATOM 413 N ARG A 27 1.474 -15.060 1.666 1.00 0.00 N ATOM 414 CA ARG A 27 2.568 -14.240 2.169 1.00 0.00 C ATOM 415 C ARG A 27 3.217 -13.445 1.034 1.00 0.00 C ATOM 416 O ARG A 27 3.664 -12.310 1.231 1.00 0.00 O ATOM 417 CB ARG A 27 3.603 -15.057 2.946 1.00 0.00 C ATOM 418 CG ARG A 27 3.051 -15.661 4.229 1.00 0.00 C ATOM 419 CD ARG A 27 4.130 -16.365 5.029 1.00 0.00 C ATOM 420 NE ARG A 27 3.600 -16.956 6.267 1.00 0.00 N ATOM 421 CZ ARG A 27 4.335 -17.566 7.214 1.00 0.00 C ATOM 422 NH1 ARG A 27 5.657 -17.656 7.090 1.00 0.00 N ATOM 423 NH2 ARG A 27 3.741 -18.076 8.281 1.00 0.00 N ATOM 0 H ARG A 27 1.633 -16.066 1.725 1.00 0.00 H new ATOM 0 HA ARG A 27 2.140 -13.533 2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.978 -15.857 2.308 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.452 -14.418 3.189 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.602 -14.876 4.837 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.258 -16.369 3.986 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.582 -17.147 4.419 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.920 -15.656 5.275 1.00 0.00 H new ATOM 0 HE ARG A 27 2.593 -16.899 6.420 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.121 -17.261 6.272 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.207 -18.120 7.813 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.729 -18.006 8.383 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.296 -18.539 9.001 1.00 0.00 H new ATOM 437 N LYS A 28 3.247 -14.027 -0.158 1.00 0.00 N ATOM 438 CA LYS A 28 3.743 -13.324 -1.337 1.00 0.00 C ATOM 439 C LYS A 28 2.773 -12.199 -1.691 1.00 0.00 C ATOM 440 O LYS A 28 3.189 -11.078 -2.007 1.00 0.00 O ATOM 441 CB LYS A 28 3.889 -14.273 -2.539 1.00 0.00 C ATOM 442 CG LYS A 28 4.850 -15.429 -2.339 1.00 0.00 C ATOM 443 CD LYS A 28 6.281 -14.969 -2.168 1.00 0.00 C ATOM 444 CE LYS A 28 7.187 -16.154 -1.910 1.00 0.00 C ATOM 445 NZ LYS A 28 8.605 -15.768 -1.838 1.00 0.00 N ATOM 0 H LYS A 28 2.935 -14.982 -0.335 1.00 0.00 H new ATOM 0 HA LYS A 28 4.728 -12.919 -1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.907 -14.677 -2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.219 -13.693 -3.401 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.548 -16.001 -1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.788 -16.102 -3.195 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.609 -14.440 -3.063 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.347 -14.265 -1.339 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.896 -16.635 -0.976 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.053 -16.890 -2.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.186 -16.612 -1.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.893 -15.333 -2.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.740 -15.086 -1.065 1.00 0.00 H new ATOM 459 N CYS A 29 1.480 -12.509 -1.614 1.00 0.00 N ATOM 460 CA CYS A 29 0.424 -11.543 -1.884 1.00 0.00 C ATOM 461 C CYS A 29 0.538 -10.322 -0.995 1.00 0.00 C ATOM 462 O CYS A 29 0.676 -9.215 -1.494 1.00 0.00 O ATOM 463 CB CYS A 29 -0.959 -12.166 -1.716 1.00 0.00 C ATOM 464 SG CYS A 29 -1.378 -13.440 -2.938 1.00 0.00 S ATOM 0 H CYS A 29 1.138 -13.437 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 29 0.548 -11.231 -2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.026 -12.603 -0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.707 -11.374 -1.767 1.00 0.00 H new ATOM 469 N GLU A 30 0.555 -10.527 0.326 1.00 0.00 N ATOM 470 CA GLU A 30 0.594 -9.413 1.279 1.00 0.00 C ATOM 471 C GLU A 30 1.840 -8.539 1.127 1.00 0.00 C ATOM 472 O GLU A 30 1.849 -7.393 1.563 1.00 0.00 O ATOM 473 CB GLU A 30 0.399 -9.890 2.719 1.00 0.00 C ATOM 474 CG GLU A 30 1.361 -10.964 3.160 1.00 0.00 C ATOM 475 CD GLU A 30 1.068 -11.458 4.548 1.00 0.00 C ATOM 476 OE1 GLU A 30 0.106 -12.234 4.725 1.00 0.00 O ATOM 477 OE2 GLU A 30 1.792 -11.081 5.491 1.00 0.00 O ATOM 0 H GLU A 30 0.542 -11.451 0.759 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.253 -8.772 1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.498 -9.035 3.388 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.619 -10.265 2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.314 -11.800 2.462 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.378 -10.575 3.123 1.00 0.00 H new ATOM 484 N GLN A 31 2.872 -9.072 0.502 1.00 0.00 N ATOM 485 CA GLN A 31 4.053 -8.295 0.203 1.00 0.00 C ATOM 486 C GLN A 31 3.718 -7.324 -0.935 1.00 0.00 C ATOM 487 O GLN A 31 3.875 -6.118 -0.795 1.00 0.00 O ATOM 488 CB GLN A 31 5.218 -9.209 -0.182 1.00 0.00 C ATOM 489 CG GLN A 31 6.507 -8.467 -0.486 1.00 0.00 C ATOM 490 CD GLN A 31 7.646 -9.391 -0.853 1.00 0.00 C ATOM 491 OE1 GLN A 31 7.723 -10.538 -0.393 1.00 0.00 O ATOM 492 NE2 GLN A 31 8.538 -8.913 -1.673 1.00 0.00 N ATOM 0 H GLN A 31 2.914 -10.043 0.192 1.00 0.00 H new ATOM 0 HA GLN A 31 4.360 -7.733 1.085 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.398 -9.913 0.630 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.933 -9.796 -1.055 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.334 -7.769 -1.305 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.792 -7.874 0.383 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.443 -7.963 -2.033 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.331 -9.488 -1.955 1.00 0.00 H new ATOM 501 N VAL A 32 3.176 -7.875 -2.022 1.00 0.00 N ATOM 502 CA VAL A 32 2.761 -7.105 -3.210 1.00 0.00 C ATOM 503 C VAL A 32 1.723 -6.051 -2.828 1.00 0.00 C ATOM 504 O VAL A 32 1.805 -4.880 -3.246 1.00 0.00 O ATOM 505 CB VAL A 32 2.149 -8.050 -4.286 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.633 -7.280 -5.497 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.164 -9.073 -4.721 1.00 0.00 C ATOM 0 H VAL A 32 3.008 -8.877 -2.110 1.00 0.00 H new ATOM 0 HA VAL A 32 3.645 -6.615 -3.617 1.00 0.00 H new ATOM 0 HB VAL A 32 1.298 -8.554 -3.828 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.215 -7.979 -6.222 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.860 -6.580 -5.181 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.455 -6.730 -5.956 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.722 -9.727 -5.473 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.032 -8.567 -5.144 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.474 -9.667 -3.861 1.00 0.00 H new ATOM 517 N CYS A 33 0.768 -6.470 -2.020 1.00 0.00 N ATOM 518 CA CYS A 33 -0.298 -5.605 -1.556 1.00 0.00 C ATOM 519 C CYS A 33 0.274 -4.432 -0.761 1.00 0.00 C ATOM 520 O CYS A 33 -0.175 -3.292 -0.907 1.00 0.00 O ATOM 521 CB CYS A 33 -1.281 -6.390 -0.672 1.00 0.00 C ATOM 522 SG CYS A 33 -1.943 -7.920 -1.424 1.00 0.00 S ATOM 0 H CYS A 33 0.710 -7.425 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.828 -5.222 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.780 -6.649 0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.116 -5.738 -0.416 1.00 0.00 H new ATOM 527 N GLU A 34 1.311 -4.704 0.024 1.00 0.00 N ATOM 528 CA GLU A 34 1.885 -3.706 0.890 1.00 0.00 C ATOM 529 C GLU A 34 2.700 -2.699 0.080 1.00 0.00 C ATOM 530 O GLU A 34 2.827 -1.543 0.466 1.00 0.00 O ATOM 531 CB GLU A 34 2.727 -4.368 1.974 1.00 0.00 C ATOM 532 CG GLU A 34 2.959 -3.499 3.192 1.00 0.00 C ATOM 533 CD GLU A 34 3.518 -4.285 4.338 1.00 0.00 C ATOM 534 OE1 GLU A 34 4.733 -4.240 4.566 1.00 0.00 O ATOM 535 OE2 GLU A 34 2.735 -4.997 5.034 1.00 0.00 O ATOM 0 H GLU A 34 1.766 -5.616 0.071 1.00 0.00 H new ATOM 0 HA GLU A 34 1.081 -3.158 1.381 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.238 -5.290 2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.692 -4.647 1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.645 -2.691 2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.019 -3.036 3.493 1.00 0.00 H new ATOM 542 N GLU A 35 3.204 -3.133 -1.073 1.00 0.00 N ATOM 543 CA GLU A 35 3.960 -2.254 -1.962 1.00 0.00 C ATOM 544 C GLU A 35 3.059 -1.125 -2.463 1.00 0.00 C ATOM 545 O GLU A 35 3.480 0.035 -2.550 1.00 0.00 O ATOM 546 CB GLU A 35 4.542 -3.037 -3.139 1.00 0.00 C ATOM 547 CG GLU A 35 5.410 -4.200 -2.709 1.00 0.00 C ATOM 548 CD GLU A 35 6.061 -4.914 -3.857 1.00 0.00 C ATOM 549 OE1 GLU A 35 7.240 -4.625 -4.157 1.00 0.00 O ATOM 550 OE2 GLU A 35 5.434 -5.782 -4.477 1.00 0.00 O ATOM 0 H GLU A 35 3.102 -4.089 -1.414 1.00 0.00 H new ATOM 0 HA GLU A 35 4.791 -1.824 -1.402 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.726 -3.410 -3.758 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.131 -2.362 -3.760 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.183 -3.836 -2.032 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.802 -4.909 -2.147 1.00 0.00 H new ATOM 557 N ARG A 36 1.804 -1.473 -2.740 1.00 0.00 N ATOM 558 CA ARG A 36 0.798 -0.505 -3.168 1.00 0.00 C ATOM 559 C ARG A 36 0.459 0.412 -2.003 1.00 0.00 C ATOM 560 O ARG A 36 0.255 1.613 -2.162 1.00 0.00 O ATOM 561 CB ARG A 36 -0.467 -1.225 -3.665 1.00 0.00 C ATOM 562 CG ARG A 36 -1.576 -0.284 -4.124 1.00 0.00 C ATOM 563 CD ARG A 36 -2.764 -1.038 -4.702 1.00 0.00 C ATOM 564 NE ARG A 36 -3.469 -1.892 -3.715 1.00 0.00 N ATOM 565 CZ ARG A 36 -4.333 -2.884 -4.058 1.00 0.00 C ATOM 566 NH1 ARG A 36 -4.484 -3.231 -5.338 1.00 0.00 N ATOM 567 NH2 ARG A 36 -5.021 -3.536 -3.121 1.00 0.00 N ATOM 0 H ARG A 36 1.457 -2.430 -2.674 1.00 0.00 H new ATOM 0 HA ARG A 36 1.197 0.086 -3.992 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.197 -1.883 -4.491 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.850 -1.859 -2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.908 0.323 -3.281 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.182 0.401 -4.875 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.471 -0.320 -5.118 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.420 -1.661 -5.528 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.296 -1.726 -2.724 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.950 -2.751 -6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.133 -3.976 -5.591 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.901 -3.292 -2.138 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.667 -4.279 -3.387 1.00 0.00 H new ATOM 581 N LEU A 37 0.439 -0.166 -0.826 1.00 0.00 N ATOM 582 CA LEU A 37 0.157 0.554 0.401 1.00 0.00 C ATOM 583 C LEU A 37 1.224 1.577 0.722 1.00 0.00 C ATOM 584 O LEU A 37 0.920 2.633 1.249 1.00 0.00 O ATOM 585 CB LEU A 37 -0.074 -0.411 1.556 1.00 0.00 C ATOM 586 CG LEU A 37 -1.523 -0.850 1.800 1.00 0.00 C ATOM 587 CD1 LEU A 37 -2.290 0.278 2.433 1.00 0.00 C ATOM 588 CD2 LEU A 37 -2.219 -1.278 0.506 1.00 0.00 C ATOM 0 H LEU A 37 0.620 -1.160 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.766 1.114 0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.528 -1.303 1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.300 0.053 2.469 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.500 -1.713 2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.320 -0.034 2.606 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.827 0.545 3.383 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.280 1.142 1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.243 -1.581 0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.230 -0.443 -0.194 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.680 -2.116 0.063 1.00 0.00 H new ATOM 600 N ARG A 38 2.460 1.291 0.357 1.00 0.00 N ATOM 601 CA ARG A 38 3.540 2.251 0.539 1.00 0.00 C ATOM 602 C ARG A 38 3.271 3.489 -0.307 1.00 0.00 C ATOM 603 O ARG A 38 3.520 4.624 0.116 1.00 0.00 O ATOM 604 CB ARG A 38 4.900 1.630 0.192 1.00 0.00 C ATOM 605 CG ARG A 38 5.255 0.425 1.049 1.00 0.00 C ATOM 606 CD ARG A 38 5.233 0.780 2.523 1.00 0.00 C ATOM 607 NE ARG A 38 5.466 -0.369 3.386 1.00 0.00 N ATOM 608 CZ ARG A 38 5.203 -0.389 4.692 1.00 0.00 C ATOM 609 NH1 ARG A 38 4.601 0.649 5.272 1.00 0.00 N ATOM 610 NH2 ARG A 38 5.499 -1.462 5.412 1.00 0.00 N ATOM 0 H ARG A 38 2.743 0.407 -0.066 1.00 0.00 H new ATOM 0 HA ARG A 38 3.577 2.542 1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 38 4.897 1.332 -0.856 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.676 2.387 0.306 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.550 -0.383 0.856 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.244 0.058 0.775 1.00 0.00 H new ATOM 0 HD2 ARG A 38 5.992 1.536 2.721 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.269 1.224 2.770 1.00 0.00 H new ATOM 0 HE ARG A 38 5.855 -1.212 2.964 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.340 1.463 4.716 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.402 0.629 6.272 1.00 0.00 H new ATOM 0 HH21 ARG A 38 5.928 -2.273 4.966 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.297 -1.477 6.412 1.00 0.00 H new ATOM 624 N GLU A 39 2.696 3.271 -1.467 1.00 0.00 N ATOM 625 CA GLU A 39 2.337 4.353 -2.362 1.00 0.00 C ATOM 626 C GLU A 39 1.138 5.108 -1.797 1.00 0.00 C ATOM 627 O GLU A 39 0.985 6.293 -2.019 1.00 0.00 O ATOM 628 CB GLU A 39 1.997 3.800 -3.729 1.00 0.00 C ATOM 629 CG GLU A 39 3.095 2.959 -4.325 1.00 0.00 C ATOM 630 CD GLU A 39 2.690 2.351 -5.622 1.00 0.00 C ATOM 631 OE1 GLU A 39 1.853 1.430 -5.616 1.00 0.00 O ATOM 632 OE2 GLU A 39 3.215 2.759 -6.674 1.00 0.00 O ATOM 0 H GLU A 39 2.463 2.342 -1.819 1.00 0.00 H new ATOM 0 HA GLU A 39 3.181 5.036 -2.456 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.090 3.200 -3.655 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.777 4.628 -4.403 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.982 3.574 -4.474 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.368 2.170 -3.624 1.00 0.00 H new ATOM 639 N ARG A 40 0.309 4.407 -1.038 1.00 0.00 N ATOM 640 CA ARG A 40 -0.866 5.002 -0.401 1.00 0.00 C ATOM 641 C ARG A 40 -0.456 5.838 0.805 1.00 0.00 C ATOM 642 O ARG A 40 -1.201 6.705 1.262 1.00 0.00 O ATOM 643 CB ARG A 40 -1.858 3.937 0.049 1.00 0.00 C ATOM 644 CG ARG A 40 -2.426 3.057 -1.050 1.00 0.00 C ATOM 645 CD ARG A 40 -3.147 3.857 -2.116 1.00 0.00 C ATOM 646 NE ARG A 40 -3.898 2.975 -2.997 1.00 0.00 N ATOM 647 CZ ARG A 40 -3.801 2.907 -4.319 1.00 0.00 C ATOM 648 NH1 ARG A 40 -3.002 3.729 -4.987 1.00 0.00 N ATOM 649 NH2 ARG A 40 -4.550 2.034 -4.972 1.00 0.00 N ATOM 0 H ARG A 40 0.427 3.413 -0.844 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.347 5.638 -1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.368 3.298 0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.686 4.430 0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.618 2.489 -1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.115 2.334 -0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.822 4.573 -1.647 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.426 4.432 -2.697 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.567 2.345 -2.554 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.452 4.425 -4.485 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.938 3.664 -6.003 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.189 1.427 -4.460 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.488 1.968 -5.988 1.00 0.00 H new ATOM 663 N GLU A 41 0.710 5.550 1.341 1.00 0.00 N ATOM 664 CA GLU A 41 1.249 6.326 2.437 1.00 0.00 C ATOM 665 C GLU A 41 1.901 7.576 1.892 1.00 0.00 C ATOM 666 O GLU A 41 1.953 8.608 2.552 1.00 0.00 O ATOM 667 CB GLU A 41 2.262 5.526 3.241 1.00 0.00 C ATOM 668 CG GLU A 41 1.709 4.279 3.889 1.00 0.00 C ATOM 669 CD GLU A 41 2.736 3.598 4.746 1.00 0.00 C ATOM 670 OE1 GLU A 41 3.594 2.884 4.211 1.00 0.00 O ATOM 671 OE2 GLU A 41 2.707 3.786 5.984 1.00 0.00 O ATOM 0 H GLU A 41 1.305 4.781 1.034 1.00 0.00 H new ATOM 0 HA GLU A 41 0.429 6.592 3.104 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.085 5.244 2.585 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.679 6.168 4.017 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.842 4.538 4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.364 3.590 3.118 1.00 0.00 H new ATOM 678 N GLN A 42 2.374 7.482 0.667 1.00 0.00 N ATOM 679 CA GLN A 42 3.011 8.608 0.018 1.00 0.00 C ATOM 680 C GLN A 42 1.950 9.462 -0.686 1.00 0.00 C ATOM 681 O GLN A 42 2.153 10.648 -0.956 1.00 0.00 O ATOM 682 CB GLN A 42 4.056 8.101 -0.988 1.00 0.00 C ATOM 683 CG GLN A 42 4.868 9.203 -1.645 1.00 0.00 C ATOM 684 CD GLN A 42 5.647 10.020 -0.637 1.00 0.00 C ATOM 685 OE1 GLN A 42 6.066 9.519 0.396 1.00 0.00 O ATOM 686 NE2 GLN A 42 5.809 11.273 -0.906 1.00 0.00 N ATOM 0 H GLN A 42 2.329 6.635 0.100 1.00 0.00 H new ATOM 0 HA GLN A 42 3.516 9.224 0.762 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.735 7.419 -0.477 1.00 0.00 H new ATOM 0 HB3 GLN A 42 3.550 7.526 -1.763 1.00 0.00 H new ATOM 0 HG2 GLN A 42 5.559 8.763 -2.364 1.00 0.00 H new ATOM 0 HG3 GLN A 42 4.201 9.859 -2.204 1.00 0.00 H new ATOM 0 HE21 GLN A 42 5.446 11.658 -1.778 1.00 0.00 H new ATOM 0 HE22 GLN A 42 6.300 11.877 -0.246 1.00 0.00 H new ATOM 695 N GLY A 43 0.833 8.853 -0.963 1.00 0.00 N ATOM 696 CA GLY A 43 -0.262 9.523 -1.579 1.00 0.00 C ATOM 697 C GLY A 43 -1.548 8.853 -1.212 1.00 0.00 C ATOM 698 O GLY A 43 -1.858 7.772 -1.716 1.00 0.00 O ATOM 0 H GLY A 43 0.661 7.868 -0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.284 10.566 -1.264 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.138 9.520 -2.662 1.00 0.00 H new ATOM 702 N ARG A 44 -2.275 9.469 -0.317 1.00 0.00 N ATOM 703 CA ARG A 44 -3.512 8.914 0.204 1.00 0.00 C ATOM 704 C ARG A 44 -4.656 9.070 -0.775 1.00 0.00 C ATOM 705 O ARG A 44 -5.151 8.093 -1.337 1.00 0.00 O ATOM 706 CB ARG A 44 -3.884 9.592 1.517 1.00 0.00 C ATOM 707 CG ARG A 44 -2.850 9.455 2.605 1.00 0.00 C ATOM 708 CD ARG A 44 -3.319 10.115 3.880 1.00 0.00 C ATOM 709 NE ARG A 44 -4.558 9.505 4.388 1.00 0.00 N ATOM 710 CZ ARG A 44 -4.834 9.307 5.676 1.00 0.00 C ATOM 711 NH1 ARG A 44 -3.942 9.612 6.613 1.00 0.00 N ATOM 712 NH2 ARG A 44 -6.002 8.783 6.027 1.00 0.00 N ATOM 0 H ARG A 44 -2.030 10.377 0.078 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.342 7.850 0.368 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.056 10.652 1.328 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.826 9.174 1.873 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.648 8.400 2.790 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.913 9.907 2.280 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.539 10.038 4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.484 11.177 3.700 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.256 9.213 3.704 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.037 10.001 6.348 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.162 9.457 7.597 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.685 8.533 5.311 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.217 8.630 7.012 1.00 0.00 H new ATOM 726 N GLY A 45 -5.054 10.292 -0.970 1.00 0.00 N ATOM 727 CA GLY A 45 -6.160 10.597 -1.825 1.00 0.00 C ATOM 728 C GLY A 45 -5.746 11.578 -2.870 1.00 0.00 C ATOM 729 O GLY A 45 -6.187 12.725 -2.872 1.00 0.00 O ATOM 0 H GLY A 45 -4.619 11.107 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.527 9.685 -2.296 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.982 11.005 -1.237 1.00 0.00 H new ATOM 733 N GLU A 46 -4.926 11.123 -3.781 1.00 0.00 N ATOM 734 CA GLU A 46 -4.336 11.974 -4.812 1.00 0.00 C ATOM 735 C GLU A 46 -5.315 12.272 -5.953 1.00 0.00 C ATOM 736 O GLU A 46 -4.957 12.874 -6.965 1.00 0.00 O ATOM 737 CB GLU A 46 -3.057 11.345 -5.329 1.00 0.00 C ATOM 738 CG GLU A 46 -1.984 11.203 -4.270 1.00 0.00 C ATOM 739 CD GLU A 46 -0.742 10.540 -4.780 1.00 0.00 C ATOM 740 OE1 GLU A 46 -0.711 9.307 -4.847 1.00 0.00 O ATOM 741 OE2 GLU A 46 0.244 11.233 -5.085 1.00 0.00 O ATOM 0 H GLU A 46 -4.639 10.146 -3.839 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.098 12.935 -4.357 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.285 10.361 -5.739 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.670 11.950 -6.149 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.730 12.190 -3.884 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.380 10.626 -3.434 1.00 0.00 H new ATOM 748 N ASP A 47 -6.541 11.835 -5.777 1.00 0.00 N ATOM 749 CA ASP A 47 -7.621 12.133 -6.708 1.00 0.00 C ATOM 750 C ASP A 47 -8.403 13.322 -6.194 1.00 0.00 C ATOM 751 O ASP A 47 -9.294 13.842 -6.867 1.00 0.00 O ATOM 752 CB ASP A 47 -8.573 10.939 -6.856 1.00 0.00 C ATOM 753 CG ASP A 47 -7.948 9.746 -7.525 1.00 0.00 C ATOM 754 OD1 ASP A 47 -8.133 9.561 -8.751 1.00 0.00 O ATOM 755 OD2 ASP A 47 -7.272 8.953 -6.844 1.00 0.00 O ATOM 0 H ASP A 47 -6.825 11.260 -4.983 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.184 12.351 -7.682 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.929 10.645 -5.869 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.446 11.251 -7.430 1.00 0.00 H new ATOM 760 N VAL A 48 -8.075 13.735 -4.985 1.00 0.00 N ATOM 761 CA VAL A 48 -8.732 14.841 -4.335 1.00 0.00 C ATOM 762 C VAL A 48 -7.685 15.883 -3.989 1.00 0.00 C ATOM 763 O VAL A 48 -6.872 15.690 -3.069 1.00 0.00 O ATOM 764 CB VAL A 48 -9.472 14.394 -3.034 1.00 0.00 C ATOM 765 CG1 VAL A 48 -10.199 15.568 -2.385 1.00 0.00 C ATOM 766 CG2 VAL A 48 -10.448 13.255 -3.318 1.00 0.00 C ATOM 0 H VAL A 48 -7.338 13.305 -4.426 1.00 0.00 H new ATOM 0 HA VAL A 48 -9.480 15.249 -5.014 1.00 0.00 H new ATOM 0 HB VAL A 48 -8.717 14.030 -2.336 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -10.705 15.228 -1.482 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -9.479 16.344 -2.127 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -10.933 15.972 -3.082 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -10.948 12.965 -2.394 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -11.191 13.585 -4.044 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -9.903 12.400 -3.719 1.00 0.00 H new ATOM 776 N ASP A 49 -7.670 16.951 -4.728 1.00 0.00 N ATOM 777 CA ASP A 49 -6.705 18.010 -4.532 1.00 0.00 C ATOM 778 C ASP A 49 -7.428 19.302 -4.377 1.00 0.00 C ATOM 779 O ASP A 49 -7.958 19.816 -5.383 1.00 0.00 O ATOM 780 CB ASP A 49 -5.700 18.107 -5.690 1.00 0.00 C ATOM 781 CG ASP A 49 -4.778 16.919 -5.803 1.00 0.00 C ATOM 782 OD1 ASP A 49 -3.717 16.908 -5.145 1.00 0.00 O ATOM 783 OD2 ASP A 49 -5.079 15.986 -6.564 1.00 0.00 O ATOM 784 OXT ASP A 49 -7.507 19.812 -3.247 1.00 0.00 O ATOM 0 H ASP A 49 -8.327 17.121 -5.490 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.133 17.782 -3.632 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.249 18.218 -6.625 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.101 19.008 -5.563 1.00 0.00 H new TER 789 ASP A 49