USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -162:sc= 1.15 (180deg=0.514) USER MOD Single : A 5 TYR OH : rot 30:sc= 0.39 USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -0.0227 (180deg=-0.25) USER MOD Single : A 10 HIS : no HE2:sc= 0.829 K(o=0.83,f=-5.1!) USER MOD Single : A 12 LYS NZ :NH3+ -140:sc= 1.27 (180deg=-1.25) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.736 8.587 2.691 1.00 0.00 N ATOM 2 CA GLY A 1 -1.653 9.474 3.184 1.00 0.00 C ATOM 3 C GLY A 1 -0.492 9.531 2.216 1.00 0.00 C ATOM 4 O GLY A 1 -0.688 9.435 1.010 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.617 8.799 3.201 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.878 8.745 1.673 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.473 7.594 2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.047 10.478 3.339 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.302 9.117 4.152 1.00 0.00 H new ATOM 10 N LEU A 2 0.717 9.674 2.740 1.00 0.00 N ATOM 11 CA LEU A 2 1.908 9.739 1.903 1.00 0.00 C ATOM 12 C LEU A 2 3.023 8.900 2.522 1.00 0.00 C ATOM 13 O LEU A 2 4.165 9.336 2.639 1.00 0.00 O ATOM 14 CB LEU A 2 2.355 11.197 1.733 1.00 0.00 C ATOM 15 CG LEU A 2 3.437 11.438 0.674 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.926 11.070 -0.711 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.898 12.888 0.706 1.00 0.00 C ATOM 0 H LEU A 2 0.900 9.747 3.741 1.00 0.00 H new ATOM 0 HA LEU A 2 1.676 9.335 0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.482 11.799 1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.724 11.560 2.693 1.00 0.00 H new ATOM 0 HG LEU A 2 4.290 10.799 0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.710 11.249 -1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.646 10.017 -0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.056 11.681 -0.952 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.666 13.042 -0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.051 13.544 0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.307 13.118 1.690 1.00 0.00 H new ATOM 29 N LEU A 3 2.671 7.687 2.919 1.00 0.00 N ATOM 30 CA LEU A 3 3.621 6.767 3.528 1.00 0.00 C ATOM 31 C LEU A 3 3.378 5.361 3.006 1.00 0.00 C ATOM 32 O LEU A 3 2.241 4.894 2.983 1.00 0.00 O ATOM 33 CB LEU A 3 3.489 6.780 5.057 1.00 0.00 C ATOM 34 CG LEU A 3 3.906 8.082 5.746 1.00 0.00 C ATOM 35 CD1 LEU A 3 3.561 8.032 7.226 1.00 0.00 C ATOM 36 CD2 LEU A 3 5.394 8.333 5.557 1.00 0.00 C ATOM 0 H LEU A 3 1.726 7.314 2.829 1.00 0.00 H new ATOM 0 HA LEU A 3 4.629 7.087 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.451 6.569 5.316 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.090 5.966 5.463 1.00 0.00 H new ATOM 0 HG LEU A 3 3.357 8.905 5.289 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.864 8.965 7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.486 7.896 7.345 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.086 7.199 7.694 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.672 9.263 6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.960 7.508 5.989 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.618 8.409 4.493 1.00 0.00 H new ATOM 48 N CYS A 4 4.440 4.701 2.579 1.00 0.00 N ATOM 49 CA CYS A 4 4.338 3.350 2.048 1.00 0.00 C ATOM 50 C CYS A 4 4.034 2.346 3.156 1.00 0.00 C ATOM 51 O CYS A 4 4.571 2.444 4.260 1.00 0.00 O ATOM 52 CB CYS A 4 5.631 2.961 1.337 1.00 0.00 C ATOM 53 SG CYS A 4 6.036 3.992 -0.112 1.00 0.00 S ATOM 0 H CYS A 4 5.387 5.079 2.589 1.00 0.00 H new ATOM 0 HA CYS A 4 3.516 3.332 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.454 3.018 2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.557 1.921 1.018 1.00 0.00 H new ATOM 58 N TYR A 5 3.179 1.380 2.850 1.00 0.00 N ATOM 59 CA TYR A 5 2.800 0.348 3.803 1.00 0.00 C ATOM 60 C TYR A 5 2.284 -0.876 3.065 1.00 0.00 C ATOM 61 O TYR A 5 1.849 -0.777 1.919 1.00 0.00 O ATOM 62 CB TYR A 5 1.757 0.862 4.813 1.00 0.00 C ATOM 63 CG TYR A 5 0.656 1.736 4.232 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.096 1.334 3.131 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.368 2.970 4.802 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.098 2.139 2.619 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.631 3.778 4.297 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.361 3.360 3.206 1.00 0.00 C ATOM 69 OH TYR A 5 -2.357 4.168 2.701 1.00 0.00 O ATOM 0 H TYR A 5 2.731 1.290 1.938 1.00 0.00 H new ATOM 0 HA TYR A 5 3.687 0.069 4.372 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.296 0.003 5.301 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.275 1.428 5.587 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.106 0.379 2.670 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.937 3.304 5.657 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.672 1.813 1.764 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.839 4.734 4.755 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.059 3.612 2.303 1.00 0.00 H new ATOM 79 N CYS A 6 2.362 -2.029 3.705 1.00 0.00 N ATOM 80 CA CYS A 6 1.917 -3.265 3.083 1.00 0.00 C ATOM 81 C CYS A 6 0.399 -3.402 3.154 1.00 0.00 C ATOM 82 O CYS A 6 -0.185 -3.522 4.237 1.00 0.00 O ATOM 83 CB CYS A 6 2.604 -4.463 3.741 1.00 0.00 C ATOM 84 SG CYS A 6 4.424 -4.396 3.637 1.00 0.00 S ATOM 0 H CYS A 6 2.728 -2.136 4.651 1.00 0.00 H new ATOM 0 HA CYS A 6 2.196 -3.239 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.308 -4.512 4.789 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.253 -5.380 3.267 1.00 0.00 H new ATOM 89 N GLY A 7 -0.226 -3.387 1.987 1.00 0.00 N ATOM 90 CA GLY A 7 -1.659 -3.517 1.893 1.00 0.00 C ATOM 91 C GLY A 7 -2.096 -4.959 2.022 1.00 0.00 C ATOM 92 O GLY A 7 -1.394 -5.869 1.574 1.00 0.00 O ATOM 0 H GLY A 7 0.247 -3.285 1.089 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.131 -2.922 2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.000 -3.117 0.938 1.00 0.00 H new ATOM 96 N LYS A 8 -3.251 -5.166 2.630 1.00 0.00 N ATOM 97 CA LYS A 8 -3.787 -6.503 2.815 1.00 0.00 C ATOM 98 C LYS A 8 -4.668 -6.879 1.635 1.00 0.00 C ATOM 99 O LYS A 8 -5.705 -6.254 1.405 1.00 0.00 O ATOM 100 CB LYS A 8 -4.592 -6.574 4.115 1.00 0.00 C ATOM 101 CG LYS A 8 -3.777 -6.245 5.356 1.00 0.00 C ATOM 102 CD LYS A 8 -4.634 -6.264 6.614 1.00 0.00 C ATOM 103 CE LYS A 8 -5.645 -5.128 6.623 1.00 0.00 C ATOM 104 NZ LYS A 8 -4.983 -3.793 6.659 1.00 0.00 N ATOM 0 H LYS A 8 -3.838 -4.421 3.006 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.958 -7.208 2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.433 -5.884 4.050 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.009 -7.576 4.220 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.964 -6.964 5.459 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.321 -5.262 5.241 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.157 -7.218 6.683 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.993 -6.188 7.492 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.275 -5.196 5.736 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.300 -5.232 7.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.681 -3.066 6.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.217 -3.804 7.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.589 -3.576 5.722 1.00 0.00 H new ATOM 118 N GLY A 9 -4.254 -7.890 0.888 1.00 0.00 N ATOM 119 CA GLY A 9 -5.019 -8.328 -0.263 1.00 0.00 C ATOM 120 C GLY A 9 -4.830 -7.434 -1.477 1.00 0.00 C ATOM 121 O GLY A 9 -4.597 -7.929 -2.578 1.00 0.00 O ATOM 0 H GLY A 9 -3.398 -8.418 1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.728 -9.346 -0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.076 -8.356 -0.000 1.00 0.00 H new ATOM 125 N HIS A 10 -4.932 -6.122 -1.276 1.00 0.00 N ATOM 126 CA HIS A 10 -4.771 -5.156 -2.362 1.00 0.00 C ATOM 127 C HIS A 10 -4.798 -3.734 -1.815 1.00 0.00 C ATOM 128 O HIS A 10 -5.419 -3.475 -0.784 1.00 0.00 O ATOM 129 CB HIS A 10 -5.874 -5.327 -3.427 1.00 0.00 C ATOM 130 CG HIS A 10 -7.252 -4.934 -2.970 1.00 0.00 C ATOM 131 ND1 HIS A 10 -7.654 -3.621 -2.811 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.319 -5.692 -2.623 1.00 0.00 C ATOM 133 CE1 HIS A 10 -8.903 -3.592 -2.385 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.331 -4.836 -2.264 1.00 0.00 N ATOM 0 H HIS A 10 -5.126 -5.701 -0.367 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.806 -5.341 -2.833 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.612 -4.731 -4.301 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.895 -6.369 -3.746 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -7.075 -2.801 -2.994 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.366 -6.771 -2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.477 -2.703 -2.172 1.00 0.00 H new ATOM 143 N CYS A 11 -4.149 -2.819 -2.518 1.00 0.00 N ATOM 144 CA CYS A 11 -4.127 -1.422 -2.109 1.00 0.00 C ATOM 145 C CYS A 11 -5.448 -0.766 -2.497 1.00 0.00 C ATOM 146 O CYS A 11 -6.191 -1.300 -3.331 1.00 0.00 O ATOM 147 CB CYS A 11 -2.975 -0.671 -2.788 1.00 0.00 C ATOM 148 SG CYS A 11 -1.399 -1.585 -2.854 1.00 0.00 S ATOM 0 H CYS A 11 -3.631 -3.018 -3.374 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.983 -1.378 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.275 -0.418 -3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.812 0.269 -2.260 1.00 0.00 H new ATOM 153 N LYS A 12 -5.739 0.382 -1.914 1.00 0.00 N ATOM 154 CA LYS A 12 -6.961 1.103 -2.231 1.00 0.00 C ATOM 155 C LYS A 12 -6.642 2.329 -3.079 1.00 0.00 C ATOM 156 O LYS A 12 -5.473 2.678 -3.264 1.00 0.00 O ATOM 157 CB LYS A 12 -7.728 1.507 -0.964 1.00 0.00 C ATOM 158 CG LYS A 12 -6.845 1.754 0.245 1.00 0.00 C ATOM 159 CD LYS A 12 -7.501 2.693 1.243 1.00 0.00 C ATOM 160 CE LYS A 12 -7.572 4.113 0.702 1.00 0.00 C ATOM 161 NZ LYS A 12 -6.226 4.638 0.341 1.00 0.00 N ATOM 0 H LYS A 12 -5.147 0.836 -1.219 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.605 0.434 -2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.301 2.411 -1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.446 0.723 -0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.622 0.805 0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.894 2.176 -0.080 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.506 2.339 1.473 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.939 2.685 2.177 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.218 4.135 -0.176 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.027 4.764 1.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.154 5.635 0.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.495 4.084 0.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.088 4.561 -0.687 1.00 0.00 H new ATOM 175 N ARG A 13 -7.685 2.969 -3.601 1.00 0.00 N ATOM 176 CA ARG A 13 -7.529 4.151 -4.447 1.00 0.00 C ATOM 177 C ARG A 13 -6.602 5.179 -3.801 1.00 0.00 C ATOM 178 O ARG A 13 -6.699 5.456 -2.600 1.00 0.00 O ATOM 179 CB ARG A 13 -8.894 4.786 -4.735 1.00 0.00 C ATOM 180 CG ARG A 13 -9.842 3.871 -5.496 1.00 0.00 C ATOM 181 CD ARG A 13 -11.171 4.555 -5.790 1.00 0.00 C ATOM 182 NE ARG A 13 -11.018 5.717 -6.669 1.00 0.00 N ATOM 183 CZ ARG A 13 -12.034 6.473 -7.095 1.00 0.00 C ATOM 184 NH1 ARG A 13 -13.279 6.190 -6.723 1.00 0.00 N ATOM 185 NH2 ARG A 13 -11.802 7.512 -7.893 1.00 0.00 N ATOM 0 H ARG A 13 -8.654 2.687 -3.452 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.078 3.829 -5.386 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.358 5.073 -3.792 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.746 5.701 -5.309 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.377 3.562 -6.432 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.019 2.966 -4.915 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.850 3.839 -6.253 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.630 4.870 -4.853 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.077 5.964 -6.975 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.460 5.394 -6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.053 6.769 -7.050 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.848 7.732 -8.180 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.578 8.089 -8.218 1.00 0.00 H new ATOM 199 N GLY A 14 -5.696 5.721 -4.605 1.00 0.00 N ATOM 200 CA GLY A 14 -4.746 6.697 -4.113 1.00 0.00 C ATOM 201 C GLY A 14 -3.384 6.086 -3.850 1.00 0.00 C ATOM 202 O GLY A 14 -2.362 6.774 -3.913 1.00 0.00 O ATOM 0 H GLY A 14 -5.603 5.499 -5.596 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.647 7.504 -4.839 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.127 7.141 -3.194 1.00 0.00 H new ATOM 206 N GLU A 15 -3.372 4.796 -3.546 1.00 0.00 N ATOM 207 CA GLU A 15 -2.136 4.084 -3.258 1.00 0.00 C ATOM 208 C GLU A 15 -1.597 3.383 -4.499 1.00 0.00 C ATOM 209 O GLU A 15 -2.346 2.755 -5.246 1.00 0.00 O ATOM 210 CB GLU A 15 -2.384 3.065 -2.151 1.00 0.00 C ATOM 211 CG GLU A 15 -2.947 3.690 -0.893 1.00 0.00 C ATOM 212 CD GLU A 15 -3.659 2.702 -0.003 1.00 0.00 C ATOM 213 OE1 GLU A 15 -3.754 1.517 -0.374 1.00 0.00 O ATOM 214 OE2 GLU A 15 -4.161 3.130 1.059 1.00 0.00 O ATOM 0 H GLU A 15 -4.211 4.218 -3.492 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.389 4.809 -2.933 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.074 2.303 -2.513 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.448 2.560 -1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.136 4.155 -0.332 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.640 4.485 -1.169 1.00 0.00 H new ATOM 221 N ARG A 16 -0.293 3.485 -4.708 1.00 0.00 N ATOM 222 CA ARG A 16 0.346 2.844 -5.845 1.00 0.00 C ATOM 223 C ARG A 16 1.081 1.588 -5.394 1.00 0.00 C ATOM 224 O ARG A 16 1.880 1.633 -4.457 1.00 0.00 O ATOM 225 CB ARG A 16 1.316 3.804 -6.537 1.00 0.00 C ATOM 226 CG ARG A 16 0.631 4.970 -7.231 1.00 0.00 C ATOM 227 CD ARG A 16 -0.351 4.486 -8.287 1.00 0.00 C ATOM 228 NE ARG A 16 -0.949 5.595 -9.034 1.00 0.00 N ATOM 229 CZ ARG A 16 -1.872 5.442 -9.984 1.00 0.00 C ATOM 230 NH1 ARG A 16 -2.320 4.227 -10.292 1.00 0.00 N ATOM 231 NH2 ARG A 16 -2.349 6.504 -10.626 1.00 0.00 N ATOM 0 H ARG A 16 0.343 4.006 -4.104 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.427 2.565 -6.561 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.017 4.193 -5.798 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.901 3.249 -7.270 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.105 5.577 -6.494 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.381 5.611 -7.695 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.162 3.818 -8.979 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.139 3.905 -7.809 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.641 6.542 -8.814 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.957 3.410 -9.801 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.026 4.113 -11.019 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.009 7.437 -10.392 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.055 6.386 -11.353 1.00 0.00 H new ATOM 245 N VAL A 17 0.804 0.477 -6.060 1.00 0.00 N ATOM 246 CA VAL A 17 1.435 -0.794 -5.733 1.00 0.00 C ATOM 247 C VAL A 17 2.895 -0.813 -6.190 1.00 0.00 C ATOM 248 O VAL A 17 3.223 -0.335 -7.277 1.00 0.00 O ATOM 249 CB VAL A 17 0.664 -1.982 -6.364 1.00 0.00 C ATOM 250 CG1 VAL A 17 0.558 -1.827 -7.876 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.315 -3.310 -6.005 1.00 0.00 C ATOM 0 H VAL A 17 0.142 0.430 -6.835 1.00 0.00 H new ATOM 0 HA VAL A 17 1.407 -0.904 -4.649 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.345 -1.977 -5.952 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.013 -2.674 -8.291 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.028 -0.904 -8.111 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.558 -1.792 -8.309 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.753 -4.125 -6.461 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.340 -3.324 -6.375 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.318 -3.433 -4.922 1.00 0.00 H new ATOM 261 N ARG A 18 3.768 -1.353 -5.349 1.00 0.00 N ATOM 262 CA ARG A 18 5.189 -1.425 -5.661 1.00 0.00 C ATOM 263 C ARG A 18 5.757 -2.796 -5.306 1.00 0.00 C ATOM 264 O ARG A 18 6.881 -2.907 -4.820 1.00 0.00 O ATOM 265 CB ARG A 18 5.962 -0.341 -4.910 1.00 0.00 C ATOM 266 CG ARG A 18 5.737 1.065 -5.437 1.00 0.00 C ATOM 267 CD ARG A 18 6.462 2.088 -4.580 1.00 0.00 C ATOM 268 NE ARG A 18 7.898 1.821 -4.497 1.00 0.00 N ATOM 269 CZ ARG A 18 8.717 2.404 -3.618 1.00 0.00 C ATOM 270 NH1 ARG A 18 8.230 3.232 -2.699 1.00 0.00 N ATOM 271 NH2 ARG A 18 10.019 2.137 -3.641 1.00 0.00 N ATOM 0 H ARG A 18 3.516 -1.748 -4.443 1.00 0.00 H new ATOM 0 HA ARG A 18 5.301 -1.265 -6.733 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.679 -0.372 -3.858 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.027 -0.569 -4.960 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.089 1.132 -6.466 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.670 1.286 -5.450 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.303 3.084 -4.993 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.035 2.087 -3.577 1.00 0.00 H new ATOM 0 HE ARG A 18 8.298 1.148 -5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.229 3.423 -2.664 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.858 3.676 -2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.394 1.486 -4.331 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.643 2.583 -2.969 1.00 0.00 H new ATOM 285 N GLY A 19 4.976 -3.835 -5.557 1.00 0.00 N ATOM 286 CA GLY A 19 5.421 -5.184 -5.268 1.00 0.00 C ATOM 287 C GLY A 19 4.672 -5.805 -4.109 1.00 0.00 C ATOM 288 O GLY A 19 3.500 -5.511 -3.896 1.00 0.00 O ATOM 0 H GLY A 19 4.040 -3.769 -5.957 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.290 -5.804 -6.155 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.487 -5.171 -5.042 1.00 0.00 H new ATOM 292 N THR A 20 5.351 -6.664 -3.364 1.00 0.00 N ATOM 293 CA THR A 20 4.756 -7.346 -2.222 1.00 0.00 C ATOM 294 C THR A 20 5.703 -7.311 -1.028 1.00 0.00 C ATOM 295 O THR A 20 6.911 -7.142 -1.200 1.00 0.00 O ATOM 296 CB THR A 20 4.424 -8.811 -2.566 1.00 0.00 C ATOM 297 OG1 THR A 20 5.526 -9.408 -3.263 1.00 0.00 O ATOM 298 CG2 THR A 20 3.166 -8.907 -3.418 1.00 0.00 C ATOM 0 H THR A 20 6.327 -6.908 -3.532 1.00 0.00 H new ATOM 0 HA THR A 20 3.833 -6.825 -1.968 1.00 0.00 H new ATOM 0 HB THR A 20 4.245 -9.346 -1.633 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.311 -10.340 -3.478 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.958 -9.953 -3.644 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.324 -8.479 -2.873 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.313 -8.357 -4.348 1.00 0.00 H new ATOM 306 N CYS A 21 5.165 -7.463 0.176 1.00 0.00 N ATOM 307 CA CYS A 21 5.990 -7.437 1.380 1.00 0.00 C ATOM 308 C CYS A 21 5.348 -8.216 2.521 1.00 0.00 C ATOM 309 O CYS A 21 5.293 -7.754 3.658 1.00 0.00 O ATOM 310 CB CYS A 21 6.262 -5.996 1.813 1.00 0.00 C ATOM 311 SG CYS A 21 4.817 -4.886 1.705 1.00 0.00 S ATOM 0 H CYS A 21 4.169 -7.605 0.346 1.00 0.00 H new ATOM 0 HA CYS A 21 6.936 -7.921 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.624 -6.001 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.063 -5.590 1.195 1.00 0.00 H new ATOM 316 N GLY A 22 4.869 -9.405 2.209 1.00 0.00 N ATOM 317 CA GLY A 22 4.241 -10.240 3.209 1.00 0.00 C ATOM 318 C GLY A 22 3.285 -11.227 2.584 1.00 0.00 C ATOM 319 O GLY A 22 2.916 -11.072 1.420 1.00 0.00 O ATOM 0 H GLY A 22 4.903 -9.811 1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.006 -10.778 3.769 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.705 -9.614 3.923 1.00 0.00 H new ATOM 323 N ILE A 23 2.875 -12.236 3.343 1.00 0.00 N ATOM 324 CA ILE A 23 1.942 -13.223 2.827 1.00 0.00 C ATOM 325 C ILE A 23 0.605 -12.559 2.524 1.00 0.00 C ATOM 326 O ILE A 23 -0.086 -12.089 3.423 1.00 0.00 O ATOM 327 CB ILE A 23 1.736 -14.406 3.797 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.461 -13.910 5.222 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.950 -15.324 3.769 1.00 0.00 C ATOM 330 CD1 ILE A 23 1.149 -15.018 6.206 1.00 0.00 C ATOM 0 H ILE A 23 3.171 -12.389 4.307 1.00 0.00 H new ATOM 0 HA ILE A 23 2.372 -13.630 1.912 1.00 0.00 H new ATOM 0 HB ILE A 23 0.863 -14.971 3.469 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.329 -13.355 5.577 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.624 -13.212 5.198 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.794 -16.155 4.457 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.091 -15.710 2.760 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.836 -14.765 4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.966 -14.589 7.191 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.262 -15.559 5.876 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.994 -15.705 6.260 1.00 0.00 H new ATOM 342 N ARG A 24 0.282 -12.494 1.237 1.00 0.00 N ATOM 343 CA ARG A 24 -0.942 -11.852 0.754 1.00 0.00 C ATOM 344 C ARG A 24 -0.895 -10.342 0.992 1.00 0.00 C ATOM 345 O ARG A 24 -1.923 -9.663 0.953 1.00 0.00 O ATOM 346 CB ARG A 24 -2.193 -12.457 1.407 1.00 0.00 C ATOM 347 CG ARG A 24 -2.452 -13.905 1.017 1.00 0.00 C ATOM 348 CD ARG A 24 -2.605 -14.062 -0.490 1.00 0.00 C ATOM 349 NE ARG A 24 -3.697 -13.247 -1.037 1.00 0.00 N ATOM 350 CZ ARG A 24 -4.997 -13.479 -0.823 1.00 0.00 C ATOM 351 NH1 ARG A 24 -5.385 -14.524 -0.096 1.00 0.00 N ATOM 352 NH2 ARG A 24 -5.910 -12.667 -1.349 1.00 0.00 N ATOM 0 H ARG A 24 0.861 -12.885 0.494 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.003 -12.034 -0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.091 -12.395 2.490 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.060 -11.856 1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.630 -14.529 1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.355 -14.260 1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.670 -13.784 -0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.787 -15.111 -0.725 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.447 -12.449 -1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.689 -15.155 0.302 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.378 -14.694 0.063 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.618 -11.870 -1.914 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.902 -12.842 -1.187 1.00 0.00 H new ATOM 366 N PHE A 25 0.310 -9.822 1.213 1.00 0.00 N ATOM 367 CA PHE A 25 0.508 -8.395 1.430 1.00 0.00 C ATOM 368 C PHE A 25 1.334 -7.812 0.299 1.00 0.00 C ATOM 369 O PHE A 25 2.335 -8.398 -0.127 1.00 0.00 O ATOM 370 CB PHE A 25 1.216 -8.102 2.753 1.00 0.00 C ATOM 371 CG PHE A 25 0.352 -8.214 3.983 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.589 -9.222 4.113 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.497 -7.307 5.020 1.00 0.00 C ATOM 374 CE1 PHE A 25 -1.367 -9.324 5.249 1.00 0.00 C ATOM 375 CE2 PHE A 25 -0.279 -7.402 6.159 1.00 0.00 C ATOM 376 CZ PHE A 25 -1.213 -8.412 6.274 1.00 0.00 C ATOM 0 H PHE A 25 1.168 -10.373 1.246 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.481 -7.937 1.463 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.057 -8.788 2.856 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.630 -7.094 2.710 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.716 -9.938 3.315 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.227 -6.515 4.937 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.095 -10.117 5.336 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.155 -6.687 6.959 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.821 -8.489 7.163 1.00 0.00 H new ATOM 386 N LEU A 26 0.926 -6.657 -0.172 1.00 0.00 N ATOM 387 CA LEU A 26 1.628 -5.985 -1.254 1.00 0.00 C ATOM 388 C LEU A 26 2.090 -4.607 -0.806 1.00 0.00 C ATOM 389 O LEU A 26 1.528 -4.031 0.115 1.00 0.00 O ATOM 390 CB LEU A 26 0.757 -5.894 -2.522 1.00 0.00 C ATOM 391 CG LEU A 26 -0.529 -5.065 -2.424 1.00 0.00 C ATOM 392 CD1 LEU A 26 -1.110 -4.841 -3.810 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.559 -5.752 -1.544 1.00 0.00 C ATOM 0 H LEU A 26 0.108 -6.156 0.175 1.00 0.00 H new ATOM 0 HA LEU A 26 2.506 -6.579 -1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.368 -5.479 -3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.486 -6.907 -2.820 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.277 -4.105 -1.974 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.023 -4.251 -3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.386 -4.308 -4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.338 -5.803 -4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.460 -5.141 -1.493 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.805 -6.727 -1.965 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.152 -5.882 -0.541 1.00 0.00 H new ATOM 405 N TYR A 27 3.126 -4.095 -1.444 1.00 0.00 N ATOM 406 CA TYR A 27 3.665 -2.794 -1.088 1.00 0.00 C ATOM 407 C TYR A 27 2.792 -1.696 -1.682 1.00 0.00 C ATOM 408 O TYR A 27 2.598 -1.643 -2.895 1.00 0.00 O ATOM 409 CB TYR A 27 5.102 -2.678 -1.603 1.00 0.00 C ATOM 410 CG TYR A 27 5.948 -1.654 -0.881 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.864 -1.495 0.498 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.843 -0.855 -1.579 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.647 -0.567 1.156 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.632 0.072 -0.927 1.00 0.00 C ATOM 415 CZ TYR A 27 7.530 0.212 0.439 1.00 0.00 C ATOM 416 OH TYR A 27 8.315 1.136 1.090 1.00 0.00 O ATOM 0 H TYR A 27 3.612 -4.559 -2.211 1.00 0.00 H new ATOM 0 HA TYR A 27 3.671 -2.683 -0.004 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.584 -3.652 -1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.075 -2.426 -2.663 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.176 -2.107 1.063 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.924 -0.960 -2.651 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.568 -0.452 2.227 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.325 0.684 -1.485 1.00 0.00 H new ATOM 0 HH TYR A 27 8.882 1.600 0.439 1.00 0.00 H new ATOM 426 N CYS A 28 2.250 -0.838 -0.830 1.00 0.00 N ATOM 427 CA CYS A 28 1.382 0.233 -1.288 1.00 0.00 C ATOM 428 C CYS A 28 1.939 1.588 -0.882 1.00 0.00 C ATOM 429 O CYS A 28 2.250 1.818 0.286 1.00 0.00 O ATOM 430 CB CYS A 28 -0.024 0.062 -0.700 1.00 0.00 C ATOM 431 SG CYS A 28 -0.745 -1.598 -0.934 1.00 0.00 S ATOM 0 H CYS A 28 2.396 -0.864 0.179 1.00 0.00 H new ATOM 0 HA CYS A 28 1.329 0.185 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.013 0.281 0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.686 0.799 -1.154 1.00 0.00 H new ATOM 436 N CYS A 29 2.053 2.486 -1.844 1.00 0.00 N ATOM 437 CA CYS A 29 2.554 3.825 -1.582 1.00 0.00 C ATOM 438 C CYS A 29 1.540 4.856 -2.056 1.00 0.00 C ATOM 439 O CYS A 29 1.467 5.173 -3.245 1.00 0.00 O ATOM 440 CB CYS A 29 3.898 4.050 -2.273 1.00 0.00 C ATOM 441 SG CYS A 29 5.237 2.969 -1.674 1.00 0.00 S ATOM 0 H CYS A 29 1.805 2.312 -2.818 1.00 0.00 H new ATOM 0 HA CYS A 29 2.703 3.935 -0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.773 3.895 -3.345 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.196 5.089 -2.134 1.00 0.00 H new ATOM 446 N PRO A 30 0.726 5.371 -1.131 1.00 0.00 N ATOM 447 CA PRO A 30 -0.306 6.357 -1.440 1.00 0.00 C ATOM 448 C PRO A 30 0.254 7.752 -1.652 1.00 0.00 C ATOM 449 O PRO A 30 1.252 8.137 -1.043 1.00 0.00 O ATOM 450 CB PRO A 30 -1.196 6.334 -0.203 1.00 0.00 C ATOM 451 CG PRO A 30 -0.284 5.941 0.906 1.00 0.00 C ATOM 452 CD PRO A 30 0.734 5.014 0.300 1.00 0.00 C ATOM 0 HA PRO A 30 -0.823 6.117 -2.369 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.646 7.310 -0.020 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.014 5.622 -0.316 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.197 6.816 1.344 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.834 5.446 1.706 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.720 5.158 0.743 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.465 3.969 0.453 1.00 0.00 H new ATOM 460 N ARG A 31 -0.413 8.510 -2.503 1.00 0.00 N ATOM 461 CA ARG A 31 -0.013 9.879 -2.786 1.00 0.00 C ATOM 462 C ARG A 31 -1.163 10.824 -2.460 1.00 0.00 C ATOM 463 O ARG A 31 -1.343 11.863 -3.101 1.00 0.00 O ATOM 464 CB ARG A 31 0.412 10.036 -4.247 1.00 0.00 C ATOM 465 CG ARG A 31 -0.669 9.664 -5.249 1.00 0.00 C ATOM 466 CD ARG A 31 -0.291 10.062 -6.672 1.00 0.00 C ATOM 467 NE ARG A 31 -0.300 11.518 -6.873 1.00 0.00 N ATOM 468 CZ ARG A 31 0.748 12.324 -6.662 1.00 0.00 C ATOM 469 NH1 ARG A 31 1.932 11.819 -6.324 1.00 0.00 N ATOM 470 NH2 ARG A 31 0.614 13.638 -6.810 1.00 0.00 N ATOM 0 H ARG A 31 -1.239 8.199 -3.014 1.00 0.00 H new ATOM 0 HA ARG A 31 0.845 10.129 -2.162 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.712 11.070 -4.418 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.290 9.416 -4.428 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.847 8.589 -5.208 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.603 10.152 -4.972 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.701 9.673 -6.903 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.986 9.598 -7.372 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.168 11.945 -7.197 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.046 10.810 -6.224 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.725 12.441 -6.165 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.286 14.031 -7.084 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.412 14.253 -6.650 1.00 0.00 H new ATOM 484 N ARG A 32 -1.932 10.440 -1.450 1.00 0.00 N ATOM 485 CA ARG A 32 -3.074 11.210 -0.994 1.00 0.00 C ATOM 486 C ARG A 32 -3.567 10.640 0.328 1.00 0.00 C ATOM 487 O ARG A 32 -3.708 9.401 0.425 1.00 0.00 O ATOM 488 CB ARG A 32 -4.200 11.188 -2.038 1.00 0.00 C ATOM 489 CG ARG A 32 -5.460 11.948 -1.630 1.00 0.00 C ATOM 490 CD ARG A 32 -5.183 13.424 -1.360 1.00 0.00 C ATOM 491 NE ARG A 32 -4.507 13.635 -0.080 1.00 0.00 N ATOM 492 CZ ARG A 32 -4.102 14.816 0.373 1.00 0.00 C ATOM 493 NH1 ARG A 32 -4.300 15.915 -0.350 1.00 0.00 N ATOM 494 NH2 ARG A 32 -3.493 14.894 1.550 1.00 0.00 N ATOM 495 OXT ARG A 32 -3.779 11.426 1.275 1.00 0.00 O ATOM 0 H ARG A 32 -1.778 9.580 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.769 12.247 -0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.822 11.610 -2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.467 10.151 -2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.207 11.859 -2.419 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.884 11.491 -0.736 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.569 13.830 -2.164 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.123 13.976 -1.368 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.335 12.818 0.506 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.764 15.853 -1.256 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.987 16.820 0.002 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.338 14.050 2.101 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.180 15.798 1.903 1.00 0.00 H new TER 509 ARG A 32