USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 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 CYS N :NH3+ -146:sc= 0.719 (180deg=0.0927) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -14.1! C(o=-14!,f=-22!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 21 THR OG1 : rot 47:sc= 0.0557! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.983 F(o=-1.5,f=-0.98) USER MOD Single : A 32 TYR OH : rot 177:sc= 0.722 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.064 -8.190 8.102 1.00 0.00 N ATOM 2 CA CYS A 1 -2.294 -7.632 7.004 1.00 0.00 C ATOM 3 C CYS A 1 -3.254 -6.880 6.080 1.00 0.00 C ATOM 4 O CYS A 1 -4.470 -6.998 6.212 1.00 0.00 O ATOM 5 CB CYS A 1 -1.511 -8.714 6.255 1.00 0.00 C ATOM 6 SG CYS A 1 -2.354 -10.333 6.144 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.489 -8.183 8.968 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.921 -7.620 8.250 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.334 -9.168 7.874 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.548 -6.940 7.393 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.303 -8.359 5.246 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.549 -8.854 6.749 1.00 0.00 H new ATOM 11 N VAL A 2 -2.668 -6.121 5.164 1.00 0.00 N ATOM 12 CA VAL A 2 -3.455 -5.348 4.218 1.00 0.00 C ATOM 13 C VAL A 2 -3.388 -6.013 2.841 1.00 0.00 C ATOM 14 O VAL A 2 -2.475 -6.791 2.569 1.00 0.00 O ATOM 15 CB VAL A 2 -2.978 -3.895 4.204 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.762 -3.403 2.771 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.957 -2.989 4.953 1.00 0.00 C ATOM 0 H VAL A 2 -1.658 -6.025 5.057 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.502 -5.329 4.519 1.00 0.00 H new ATOM 0 HB VAL A 2 -2.020 -3.852 4.721 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.423 -2.367 2.789 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.010 -4.023 2.283 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.699 -3.468 2.219 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.594 -1.962 4.928 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.936 -3.040 4.477 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.039 -3.319 5.988 1.00 0.00 H new ATOM 27 N ARG A 3 -4.366 -5.683 2.010 1.00 0.00 N ATOM 28 CA ARG A 3 -4.429 -6.238 0.670 1.00 0.00 C ATOM 29 C ARG A 3 -3.461 -5.498 -0.256 1.00 0.00 C ATOM 30 O ARG A 3 -2.895 -4.474 0.120 1.00 0.00 O ATOM 31 CB ARG A 3 -5.845 -6.141 0.099 1.00 0.00 C ATOM 32 CG ARG A 3 -6.825 -6.982 0.919 1.00 0.00 C ATOM 33 CD ARG A 3 -6.250 -8.370 1.204 1.00 0.00 C ATOM 34 NE ARG A 3 -5.648 -8.402 2.557 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.335 -8.654 3.679 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.652 -8.897 3.618 1.00 0.00 N ATOM 37 NH2 ARG A 3 -5.707 -8.662 4.861 1.00 0.00 N ATOM 0 H ARG A 3 -5.122 -5.037 2.240 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.147 -7.289 0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.169 -5.100 0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.847 -6.480 -0.937 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.046 -6.476 1.859 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.767 -7.078 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.037 -9.121 1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.498 -8.621 0.456 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.648 -8.221 2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.131 -8.890 2.717 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.175 -9.089 4.472 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.705 -8.476 4.907 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.230 -8.854 5.715 1.00 0.00 H new ATOM 51 N LEU A 4 -3.300 -6.048 -1.451 1.00 0.00 N ATOM 52 CA LEU A 4 -2.410 -5.453 -2.435 1.00 0.00 C ATOM 53 C LEU A 4 -2.974 -4.099 -2.873 1.00 0.00 C ATOM 54 O LEU A 4 -2.325 -3.068 -2.703 1.00 0.00 O ATOM 55 CB LEU A 4 -2.167 -6.423 -3.593 1.00 0.00 C ATOM 56 CG LEU A 4 -0.824 -6.286 -4.311 1.00 0.00 C ATOM 57 CD1 LEU A 4 -0.319 -7.647 -4.792 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.910 -5.272 -5.452 1.00 0.00 C ATOM 0 H LEU A 4 -3.770 -6.899 -1.760 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.430 -5.264 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.251 -7.441 -3.212 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.963 -6.290 -4.325 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.094 -5.904 -3.597 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.638 -7.522 -5.299 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.192 -8.311 -3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.042 -8.080 -5.483 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.059 -5.195 -5.944 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.659 -5.599 -6.174 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.192 -4.298 -5.053 1.00 0.00 H new ATOM 70 N HIS A 5 -4.175 -4.147 -3.429 1.00 0.00 N ATOM 71 CA HIS A 5 -4.834 -2.938 -3.894 1.00 0.00 C ATOM 72 C HIS A 5 -5.552 -2.264 -2.725 1.00 0.00 C ATOM 73 O HIS A 5 -6.718 -1.889 -2.840 1.00 0.00 O ATOM 74 CB HIS A 5 -5.767 -3.243 -5.067 1.00 0.00 C ATOM 75 CG HIS A 5 -5.225 -2.820 -6.411 1.00 0.00 C ATOM 76 ND1 HIS A 5 -4.827 -3.727 -7.378 1.00 0.00 N ATOM 77 CD2 HIS A 5 -5.018 -1.579 -6.938 1.00 0.00 C ATOM 78 CE1 HIS A 5 -4.401 -3.051 -8.435 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.520 -1.720 -8.160 1.00 0.00 N ATOM 0 H HIS A 5 -4.710 -5.004 -3.568 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.090 -2.237 -4.272 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.968 -4.314 -5.089 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.721 -2.743 -4.898 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.224 -0.641 -6.444 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.026 -3.479 -9.353 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.268 -0.959 -8.790 1.00 0.00 H new ATOM 88 N GLU A 6 -4.827 -2.129 -1.623 1.00 0.00 N ATOM 89 CA GLU A 6 -5.381 -1.506 -0.433 1.00 0.00 C ATOM 90 C GLU A 6 -4.362 -0.549 0.188 1.00 0.00 C ATOM 91 O GLU A 6 -3.377 -0.985 0.784 1.00 0.00 O ATOM 92 CB GLU A 6 -5.830 -2.561 0.580 1.00 0.00 C ATOM 93 CG GLU A 6 -7.261 -3.022 0.293 1.00 0.00 C ATOM 94 CD GLU A 6 -7.822 -3.829 1.466 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.608 -3.385 2.614 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.451 -4.872 1.186 1.00 0.00 O ATOM 0 H GLU A 6 -3.860 -2.441 -1.530 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.260 -0.931 -0.724 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.155 -3.416 0.544 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.771 -2.151 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.896 -2.156 0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.277 -3.630 -0.612 1.00 0.00 H new ATOM 103 N SER A 7 -4.633 0.738 0.029 1.00 0.00 N ATOM 104 CA SER A 7 -3.752 1.761 0.567 1.00 0.00 C ATOM 105 C SER A 7 -3.212 1.322 1.929 1.00 0.00 C ATOM 106 O SER A 7 -3.853 0.543 2.633 1.00 0.00 O ATOM 107 CB SER A 7 -4.475 3.103 0.690 1.00 0.00 C ATOM 108 OG SER A 7 -4.299 3.689 1.976 1.00 0.00 O ATOM 0 H SER A 7 -5.450 1.096 -0.465 1.00 0.00 H new ATOM 0 HA SER A 7 -2.918 1.891 -0.123 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.103 3.786 -0.073 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.539 2.960 0.499 1.00 0.00 H new ATOM 0 HG SER A 7 -4.775 4.545 2.013 1.00 0.00 H new ATOM 114 N CYS A 8 -2.038 1.841 2.262 1.00 0.00 N ATOM 115 CA CYS A 8 -1.406 1.512 3.527 1.00 0.00 C ATOM 116 C CYS A 8 -1.139 2.816 4.282 1.00 0.00 C ATOM 117 O CYS A 8 -0.587 2.799 5.383 1.00 0.00 O ATOM 118 CB CYS A 8 -0.127 0.698 3.325 1.00 0.00 C ATOM 119 SG CYS A 8 0.548 0.737 1.625 1.00 0.00 S ATOM 0 H CYS A 8 -1.509 2.487 1.676 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.071 0.881 4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.634 1.068 4.012 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.326 -0.338 3.598 1.00 0.00 H new ATOM 124 N LEU A 9 -1.542 3.915 3.663 1.00 0.00 N ATOM 125 CA LEU A 9 -1.353 5.226 4.264 1.00 0.00 C ATOM 126 C LEU A 9 -1.585 5.128 5.773 1.00 0.00 C ATOM 127 O LEU A 9 -2.723 5.020 6.224 1.00 0.00 O ATOM 128 CB LEU A 9 -2.238 6.264 3.571 1.00 0.00 C ATOM 129 CG LEU A 9 -1.789 6.706 2.177 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.825 7.630 1.535 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.400 7.347 2.225 1.00 0.00 C ATOM 0 H LEU A 9 -1.999 3.926 2.751 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.328 5.568 4.121 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.247 5.859 3.494 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.296 7.146 4.209 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.713 5.820 1.546 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.481 7.930 0.545 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.776 7.104 1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.957 8.516 2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.105 7.652 1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.425 8.220 2.877 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.320 6.626 2.611 1.00 0.00 H new ATOM 143 N GLY A 10 -0.486 5.170 6.512 1.00 0.00 N ATOM 144 CA GLY A 10 -0.555 5.088 7.960 1.00 0.00 C ATOM 145 C GLY A 10 -1.086 3.725 8.408 1.00 0.00 C ATOM 146 O GLY A 10 -2.085 3.647 9.121 1.00 0.00 O ATOM 0 H GLY A 10 0.457 5.260 6.134 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.435 5.254 8.385 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.202 5.878 8.342 1.00 0.00 H new ATOM 150 N GLN A 11 -0.395 2.683 7.970 1.00 0.00 N ATOM 151 CA GLN A 11 -0.785 1.327 8.316 1.00 0.00 C ATOM 152 C GLN A 11 0.001 0.844 9.537 1.00 0.00 C ATOM 153 O GLN A 11 0.924 1.517 9.992 1.00 0.00 O ATOM 154 CB GLN A 11 -0.590 0.381 7.130 1.00 0.00 C ATOM 155 CG GLN A 11 -1.926 -0.215 6.679 1.00 0.00 C ATOM 156 CD GLN A 11 -1.721 -1.576 6.009 1.00 0.00 C ATOM 157 OE1 GLN A 11 -1.643 -1.693 4.797 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.641 -2.592 6.862 1.00 0.00 N ATOM 0 H GLN A 11 0.433 2.751 7.378 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.846 1.328 8.568 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.130 0.920 6.302 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.095 -0.420 7.408 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.588 -0.325 7.538 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.416 0.467 5.984 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.714 -2.423 7.865 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.506 -3.541 6.513 1.00 0.00 H new ATOM 167 N GLN A 12 -0.394 -0.319 10.032 1.00 0.00 N ATOM 168 CA GLN A 12 0.261 -0.901 11.192 1.00 0.00 C ATOM 169 C GLN A 12 0.571 -2.379 10.942 1.00 0.00 C ATOM 170 O GLN A 12 1.170 -3.042 11.786 1.00 0.00 O ATOM 171 CB GLN A 12 -0.591 -0.724 12.450 1.00 0.00 C ATOM 172 CG GLN A 12 0.282 -0.705 13.705 1.00 0.00 C ATOM 173 CD GLN A 12 -0.443 -0.022 14.868 1.00 0.00 C ATOM 174 OE1 GLN A 12 -1.628 -0.212 15.090 1.00 0.00 O ATOM 175 NE2 GLN A 12 0.331 0.779 15.594 1.00 0.00 N ATOM 0 H GLN A 12 -1.160 -0.875 9.651 1.00 0.00 H new ATOM 0 HA GLN A 12 1.202 -0.376 11.354 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.157 0.205 12.382 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.316 -1.535 12.519 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.545 -1.725 13.985 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.215 -0.181 13.496 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.316 0.893 15.353 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.060 1.280 16.392 1.00 0.00 H new ATOM 184 N VAL A 13 0.148 -2.849 9.777 1.00 0.00 N ATOM 185 CA VAL A 13 0.373 -4.235 9.405 1.00 0.00 C ATOM 186 C VAL A 13 1.019 -4.290 8.020 1.00 0.00 C ATOM 187 O VAL A 13 0.883 -3.355 7.231 1.00 0.00 O ATOM 188 CB VAL A 13 -0.940 -5.019 9.483 1.00 0.00 C ATOM 189 CG1 VAL A 13 -0.774 -6.285 10.325 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.069 -4.141 10.029 1.00 0.00 C ATOM 0 H VAL A 13 -0.349 -2.295 9.079 1.00 0.00 H new ATOM 0 HA VAL A 13 1.062 -4.709 10.104 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.210 -5.323 8.472 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.721 -6.823 10.364 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.013 -6.923 9.876 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.470 -6.013 11.336 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.991 -4.721 10.075 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.809 -3.794 11.029 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.212 -3.283 9.373 1.00 0.00 H new ATOM 200 N PRO A 14 1.726 -5.422 7.758 1.00 0.00 N ATOM 201 CA PRO A 14 2.393 -5.609 6.481 1.00 0.00 C ATOM 202 C PRO A 14 1.385 -5.943 5.380 1.00 0.00 C ATOM 203 O PRO A 14 0.179 -5.951 5.619 1.00 0.00 O ATOM 204 CB PRO A 14 3.399 -6.723 6.723 1.00 0.00 C ATOM 205 CG PRO A 14 2.941 -7.432 7.987 1.00 0.00 C ATOM 206 CD PRO A 14 1.908 -6.549 8.668 1.00 0.00 C ATOM 0 HA PRO A 14 2.894 -4.706 6.131 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.430 -7.411 5.879 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.405 -6.321 6.843 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.512 -8.404 7.745 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.786 -7.613 8.651 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.972 -7.085 8.827 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.255 -6.216 9.646 1.00 0.00 H new ATOM 214 N CYS A 15 1.917 -6.212 4.198 1.00 0.00 N ATOM 215 CA CYS A 15 1.080 -6.546 3.058 1.00 0.00 C ATOM 216 C CYS A 15 0.784 -8.047 3.102 1.00 0.00 C ATOM 217 O CYS A 15 1.702 -8.865 3.082 1.00 0.00 O ATOM 218 CB CYS A 15 1.729 -6.132 1.735 1.00 0.00 C ATOM 219 SG CYS A 15 1.958 -4.329 1.525 1.00 0.00 S ATOM 0 H CYS A 15 2.918 -6.206 4.004 1.00 0.00 H new ATOM 0 HA CYS A 15 0.145 -5.989 3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.701 -6.619 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.117 -6.505 0.914 1.00 0.00 H new ATOM 224 N CYS A 16 -0.502 -8.363 3.163 1.00 0.00 N ATOM 225 CA CYS A 16 -0.930 -9.750 3.211 1.00 0.00 C ATOM 226 C CYS A 16 -0.159 -10.528 2.144 1.00 0.00 C ATOM 227 O CYS A 16 0.077 -11.726 2.292 1.00 0.00 O ATOM 228 CB CYS A 16 -2.444 -9.882 3.031 1.00 0.00 C ATOM 229 SG CYS A 16 -3.335 -10.550 4.482 1.00 0.00 S ATOM 0 H CYS A 16 -1.261 -7.682 3.180 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.709 -10.167 4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.854 -8.901 2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.639 -10.527 2.174 1.00 0.00 H new ATOM 234 N ASP A 17 0.213 -9.814 1.090 1.00 0.00 N ATOM 235 CA ASP A 17 0.954 -10.424 -0.002 1.00 0.00 C ATOM 236 C ASP A 17 2.455 -10.281 0.264 1.00 0.00 C ATOM 237 O ASP A 17 2.920 -9.214 0.657 1.00 0.00 O ATOM 238 CB ASP A 17 0.642 -9.735 -1.330 1.00 0.00 C ATOM 239 CG ASP A 17 -0.541 -10.324 -2.103 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.675 -10.178 -1.601 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.283 -10.907 -3.178 1.00 0.00 O ATOM 0 H ASP A 17 0.015 -8.821 0.970 1.00 0.00 H new ATOM 0 HA ASP A 17 0.664 -11.473 -0.063 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.442 -8.681 -1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.529 -9.780 -1.963 1.00 0.00 H new ATOM 246 N PRO A 18 3.189 -11.403 0.030 1.00 0.00 N ATOM 247 CA PRO A 18 4.627 -11.413 0.240 1.00 0.00 C ATOM 248 C PRO A 18 5.348 -10.665 -0.883 1.00 0.00 C ATOM 249 O PRO A 18 6.404 -10.072 -0.660 1.00 0.00 O ATOM 250 CB PRO A 18 5.003 -12.884 0.311 1.00 0.00 C ATOM 251 CG PRO A 18 3.846 -13.641 -0.321 1.00 0.00 C ATOM 252 CD PRO A 18 2.671 -12.686 -0.436 1.00 0.00 C ATOM 0 HA PRO A 18 4.924 -10.895 1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.933 -13.076 -0.224 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.158 -13.198 1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.128 -14.019 -1.304 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.578 -14.505 0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.314 -12.619 -1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.830 -13.018 0.173 1.00 0.00 H new ATOM 260 N ALA A 19 4.752 -10.715 -2.065 1.00 0.00 N ATOM 261 CA ALA A 19 5.325 -10.050 -3.223 1.00 0.00 C ATOM 262 C ALA A 19 4.685 -8.669 -3.380 1.00 0.00 C ATOM 263 O ALA A 19 4.568 -8.160 -4.494 1.00 0.00 O ATOM 264 CB ALA A 19 5.135 -10.926 -4.461 1.00 0.00 C ATOM 0 H ALA A 19 3.877 -11.206 -2.246 1.00 0.00 H new ATOM 0 HA ALA A 19 6.397 -9.903 -3.091 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.565 -10.427 -5.329 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.633 -11.883 -4.309 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.071 -11.093 -4.629 1.00 0.00 H new ATOM 270 N ALA A 20 4.287 -8.103 -2.250 1.00 0.00 N ATOM 271 CA ALA A 20 3.663 -6.792 -2.249 1.00 0.00 C ATOM 272 C ALA A 20 4.614 -5.779 -1.610 1.00 0.00 C ATOM 273 O ALA A 20 5.360 -6.116 -0.692 1.00 0.00 O ATOM 274 CB ALA A 20 2.318 -6.867 -1.523 1.00 0.00 C ATOM 0 H ALA A 20 4.385 -8.529 -1.329 1.00 0.00 H new ATOM 0 HA ALA A 20 3.466 -6.461 -3.269 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.850 -5.883 -1.522 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.668 -7.578 -2.033 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.477 -7.194 -0.495 1.00 0.00 H new ATOM 280 N THR A 21 4.557 -4.557 -2.121 1.00 0.00 N ATOM 281 CA THR A 21 5.404 -3.493 -1.610 1.00 0.00 C ATOM 282 C THR A 21 4.599 -2.201 -1.447 1.00 0.00 C ATOM 283 O THR A 21 4.217 -1.575 -2.434 1.00 0.00 O ATOM 284 CB THR A 21 6.600 -3.348 -2.554 1.00 0.00 C ATOM 285 OG1 THR A 21 6.220 -4.086 -3.712 1.00 0.00 O ATOM 286 CG2 THR A 21 7.843 -4.076 -2.038 1.00 0.00 C ATOM 0 H THR A 21 3.938 -4.281 -2.883 1.00 0.00 H new ATOM 0 HA THR A 21 5.782 -3.731 -0.616 1.00 0.00 H new ATOM 0 HB THR A 21 6.829 -2.291 -2.691 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.306 -3.843 -3.970 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.663 -3.942 -2.744 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.128 -3.667 -1.069 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.625 -5.139 -1.933 1.00 0.00 H new ATOM 294 N CYS A 22 4.366 -1.842 -0.193 1.00 0.00 N ATOM 295 CA CYS A 22 3.613 -0.638 0.112 1.00 0.00 C ATOM 296 C CYS A 22 4.325 0.551 -0.536 1.00 0.00 C ATOM 297 O CYS A 22 5.144 1.211 0.102 1.00 0.00 O ATOM 298 CB CYS A 22 3.439 -0.446 1.619 1.00 0.00 C ATOM 299 SG CYS A 22 2.574 1.092 2.103 1.00 0.00 S ATOM 0 H CYS A 22 4.685 -2.364 0.623 1.00 0.00 H new ATOM 0 HA CYS A 22 2.606 -0.723 -0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.887 -1.297 2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.423 -0.456 2.088 1.00 0.00 H new ATOM 304 N TYR A 23 3.987 0.788 -1.796 1.00 0.00 N ATOM 305 CA TYR A 23 4.585 1.885 -2.537 1.00 0.00 C ATOM 306 C TYR A 23 3.636 3.083 -2.603 1.00 0.00 C ATOM 307 O TYR A 23 2.419 2.912 -2.683 1.00 0.00 O ATOM 308 CB TYR A 23 4.822 1.358 -3.954 1.00 0.00 C ATOM 309 CG TYR A 23 5.875 2.142 -4.741 1.00 0.00 C ATOM 310 CD1 TYR A 23 5.589 3.411 -5.200 1.00 0.00 C ATOM 311 CD2 TYR A 23 7.109 1.579 -4.991 1.00 0.00 C ATOM 312 CE1 TYR A 23 6.579 4.148 -5.942 1.00 0.00 C ATOM 313 CE2 TYR A 23 8.100 2.316 -5.733 1.00 0.00 C ATOM 314 CZ TYR A 23 7.786 3.564 -6.171 1.00 0.00 C ATOM 315 OH TYR A 23 8.721 4.261 -6.870 1.00 0.00 O ATOM 0 H TYR A 23 3.307 0.239 -2.322 1.00 0.00 H new ATOM 0 HA TYR A 23 5.505 2.217 -2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.129 0.314 -3.896 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.880 1.383 -4.502 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.623 3.852 -5.003 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.332 0.586 -4.631 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.368 5.142 -6.308 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.070 1.887 -5.937 1.00 0.00 H new ATOM 0 HH TYR A 23 9.534 3.721 -6.957 1.00 0.00 H new ATOM 325 N CYS A 24 4.226 4.268 -2.570 1.00 0.00 N ATOM 326 CA CYS A 24 3.448 5.494 -2.626 1.00 0.00 C ATOM 327 C CYS A 24 3.978 6.348 -3.779 1.00 0.00 C ATOM 328 O CYS A 24 5.164 6.671 -3.822 1.00 0.00 O ATOM 329 CB CYS A 24 3.482 6.248 -1.295 1.00 0.00 C ATOM 330 SG CYS A 24 4.005 5.242 0.142 1.00 0.00 S ATOM 0 H CYS A 24 5.235 4.406 -2.505 1.00 0.00 H new ATOM 0 HA CYS A 24 2.400 5.254 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.158 7.098 -1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.489 6.652 -1.096 1.00 0.00 H new ATOM 335 N ARG A 25 3.075 6.689 -4.686 1.00 0.00 N ATOM 336 CA ARG A 25 3.436 7.499 -5.836 1.00 0.00 C ATOM 337 C ARG A 25 3.910 8.882 -5.384 1.00 0.00 C ATOM 338 O ARG A 25 5.066 9.246 -5.596 1.00 0.00 O ATOM 339 CB ARG A 25 2.252 7.662 -6.791 1.00 0.00 C ATOM 340 CG ARG A 25 2.480 8.829 -7.754 1.00 0.00 C ATOM 341 CD ARG A 25 3.878 8.765 -8.371 1.00 0.00 C ATOM 342 NE ARG A 25 4.226 7.364 -8.694 1.00 0.00 N ATOM 343 CZ ARG A 25 5.063 7.003 -9.676 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.643 7.940 -10.438 1.00 0.00 N ATOM 345 NH2 ARG A 25 5.321 5.707 -9.896 1.00 0.00 N ATOM 0 H ARG A 25 2.092 6.418 -4.647 1.00 0.00 H new ATOM 0 HA ARG A 25 4.243 6.987 -6.360 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.108 6.742 -7.357 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.340 7.831 -6.219 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.729 8.806 -8.543 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.356 9.773 -7.223 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.914 9.375 -9.274 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.610 9.179 -7.677 1.00 0.00 H new ATOM 0 HE ARG A 25 3.802 6.625 -8.133 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.447 8.927 -10.270 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.280 7.666 -11.186 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.880 4.994 -9.316 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.958 5.434 -10.644 1.00 0.00 H new ATOM 359 N PHE A 26 2.994 9.614 -4.768 1.00 0.00 N ATOM 360 CA PHE A 26 3.304 10.949 -4.284 1.00 0.00 C ATOM 361 C PHE A 26 3.883 10.897 -2.869 1.00 0.00 C ATOM 362 O PHE A 26 4.514 9.913 -2.488 1.00 0.00 O ATOM 363 CB PHE A 26 1.989 11.731 -4.256 1.00 0.00 C ATOM 364 CG PHE A 26 2.143 13.217 -4.586 1.00 0.00 C ATOM 365 CD1 PHE A 26 2.753 13.598 -5.741 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.669 14.158 -3.725 1.00 0.00 C ATOM 367 CE1 PHE A 26 2.895 14.978 -6.048 1.00 0.00 C ATOM 368 CE2 PHE A 26 1.812 15.537 -4.031 1.00 0.00 C ATOM 369 CZ PHE A 26 2.422 15.917 -5.186 1.00 0.00 C ATOM 0 H PHE A 26 2.037 9.308 -4.593 1.00 0.00 H new ATOM 0 HA PHE A 26 4.043 11.419 -4.933 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.295 11.281 -4.966 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.541 11.633 -3.267 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.129 12.851 -6.425 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.184 13.856 -2.809 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.378 15.281 -6.965 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.437 16.284 -3.347 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.531 16.966 -5.419 1.00 0.00 H new ATOM 379 N PHE A 27 3.647 11.971 -2.128 1.00 0.00 N ATOM 380 CA PHE A 27 4.137 12.060 -0.764 1.00 0.00 C ATOM 381 C PHE A 27 3.292 11.205 0.181 1.00 0.00 C ATOM 382 O PHE A 27 3.794 10.258 0.785 1.00 0.00 O ATOM 383 CB PHE A 27 4.024 13.527 -0.343 1.00 0.00 C ATOM 384 CG PHE A 27 4.563 13.817 1.059 1.00 0.00 C ATOM 385 CD1 PHE A 27 5.905 13.919 1.264 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.704 13.971 2.101 1.00 0.00 C ATOM 387 CE1 PHE A 27 6.406 14.187 2.565 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.204 14.240 3.402 1.00 0.00 C ATOM 389 CZ PHE A 27 5.544 14.341 3.607 1.00 0.00 C ATOM 0 H PHE A 27 3.123 12.786 -2.447 1.00 0.00 H new ATOM 0 HA PHE A 27 5.165 11.700 -0.715 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.563 14.143 -1.063 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.977 13.827 -0.388 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.588 13.796 0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.639 13.889 1.939 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.471 14.269 2.728 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.520 14.364 4.229 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.925 14.544 4.597 1.00 0.00 H new ATOM 399 N ASN A 28 2.021 11.568 0.278 1.00 0.00 N ATOM 400 CA ASN A 28 1.100 10.845 1.138 1.00 0.00 C ATOM 401 C ASN A 28 -0.305 10.898 0.534 1.00 0.00 C ATOM 402 O ASN A 28 -1.298 10.873 1.259 1.00 0.00 O ATOM 403 CB ASN A 28 1.038 11.474 2.532 1.00 0.00 C ATOM 404 CG ASN A 28 0.730 10.420 3.597 1.00 0.00 C ATOM 405 OD1 ASN A 28 -0.556 10.346 3.929 1.00 0.00 O flip ATOM 406 ND2 ASN A 28 1.602 9.720 4.085 1.00 0.00 N flip ATOM 0 H ASN A 28 1.608 12.353 -0.225 1.00 0.00 H new ATOM 0 HA ASN A 28 1.454 9.817 1.221 1.00 0.00 H new ATOM 0 HB2 ASN A 28 1.988 11.958 2.759 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.272 12.250 2.551 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.571 9.829 3.785 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.362 9.026 4.793 1.00 0.00 H new ATOM 413 N ALA A 29 -0.342 10.971 -0.788 1.00 0.00 N ATOM 414 CA ALA A 29 -1.608 11.028 -1.499 1.00 0.00 C ATOM 415 C ALA A 29 -1.976 9.626 -1.990 1.00 0.00 C ATOM 416 O ALA A 29 -3.141 9.234 -1.942 1.00 0.00 O ATOM 417 CB ALA A 29 -1.506 12.038 -2.644 1.00 0.00 C ATOM 0 H ALA A 29 0.484 10.992 -1.386 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.405 11.365 -0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.456 12.081 -3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.272 13.023 -2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.718 11.731 -3.331 1.00 0.00 H new ATOM 423 N PHE A 30 -0.961 8.910 -2.451 1.00 0.00 N ATOM 424 CA PHE A 30 -1.164 7.561 -2.951 1.00 0.00 C ATOM 425 C PHE A 30 -0.122 6.599 -2.371 1.00 0.00 C ATOM 426 O PHE A 30 1.064 6.702 -2.683 1.00 0.00 O ATOM 427 CB PHE A 30 -0.997 7.617 -4.471 1.00 0.00 C ATOM 428 CG PHE A 30 -2.278 7.302 -5.247 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.490 7.608 -4.713 1.00 0.00 C ATOM 430 CD2 PHE A 30 -2.203 6.717 -6.473 1.00 0.00 C ATOM 431 CE1 PHE A 30 -4.678 7.316 -5.435 1.00 0.00 C ATOM 432 CE2 PHE A 30 -3.391 6.425 -7.194 1.00 0.00 C ATOM 433 CZ PHE A 30 -4.603 6.731 -6.660 1.00 0.00 C ATOM 0 H PHE A 30 0.004 9.238 -2.489 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.152 7.202 -2.663 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.649 8.611 -4.752 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.221 6.911 -4.768 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.550 8.073 -3.740 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.240 6.475 -6.898 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.641 7.559 -5.011 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.332 5.960 -8.167 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.506 6.509 -7.209 1.00 0.00 H new ATOM 443 N CYS A 31 -0.604 5.689 -1.540 1.00 0.00 N ATOM 444 CA CYS A 31 0.269 4.710 -0.914 1.00 0.00 C ATOM 445 C CYS A 31 -0.530 3.425 -0.690 1.00 0.00 C ATOM 446 O CYS A 31 -1.468 3.405 0.107 1.00 0.00 O ATOM 447 CB CYS A 31 0.874 5.242 0.389 1.00 0.00 C ATOM 448 SG CYS A 31 2.411 4.404 0.918 1.00 0.00 S ATOM 0 H CYS A 31 -1.588 5.608 -1.285 1.00 0.00 H new ATOM 0 HA CYS A 31 1.113 4.500 -1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.079 6.306 0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.133 5.147 1.183 1.00 0.00 H new ATOM 453 N TYR A 32 -0.130 2.385 -1.406 1.00 0.00 N ATOM 454 CA TYR A 32 -0.798 1.099 -1.295 1.00 0.00 C ATOM 455 C TYR A 32 0.192 -0.051 -1.490 1.00 0.00 C ATOM 456 O TYR A 32 1.360 0.177 -1.802 1.00 0.00 O ATOM 457 CB TYR A 32 -1.833 1.063 -2.421 1.00 0.00 C ATOM 458 CG TYR A 32 -1.490 1.962 -3.610 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.231 1.914 -4.174 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.441 2.825 -4.120 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.091 2.759 -5.293 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.119 3.670 -5.240 1.00 0.00 C ATOM 463 CZ TYR A 32 -0.868 3.596 -5.770 1.00 0.00 C ATOM 464 OH TYR A 32 -0.564 4.396 -6.828 1.00 0.00 O ATOM 0 H TYR A 32 0.648 2.406 -2.065 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.249 0.984 -0.309 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.937 0.037 -2.773 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.802 1.362 -2.020 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.513 1.241 -3.775 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.426 2.866 -3.678 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.072 2.729 -5.744 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.854 4.347 -5.650 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.359 4.905 -7.092 1.00 0.00 H new ATOM 474 N CYS A 33 -0.313 -1.262 -1.300 1.00 0.00 N ATOM 475 CA CYS A 33 0.512 -2.448 -1.451 1.00 0.00 C ATOM 476 C CYS A 33 0.712 -2.707 -2.947 1.00 0.00 C ATOM 477 O CYS A 33 -0.252 -2.727 -3.711 1.00 0.00 O ATOM 478 CB CYS A 33 -0.099 -3.657 -0.742 1.00 0.00 C ATOM 479 SG CYS A 33 0.151 -3.688 1.072 1.00 0.00 S ATOM 0 H CYS A 33 -1.283 -1.447 -1.043 1.00 0.00 H new ATOM 0 HA CYS A 33 1.480 -2.282 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.169 -3.679 -0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.327 -4.565 -1.169 1.00 0.00 H new ATOM 484 N ARG A 34 1.970 -2.896 -3.319 1.00 0.00 N ATOM 485 CA ARG A 34 2.308 -3.152 -4.709 1.00 0.00 C ATOM 486 C ARG A 34 2.805 -4.589 -4.878 1.00 0.00 C ATOM 487 O ARG A 34 4.004 -4.850 -4.791 1.00 0.00 O ATOM 488 CB ARG A 34 3.388 -2.186 -5.199 1.00 0.00 C ATOM 489 CG ARG A 34 3.825 -2.530 -6.625 1.00 0.00 C ATOM 490 CD ARG A 34 2.699 -2.260 -7.625 1.00 0.00 C ATOM 491 NE ARG A 34 2.742 -3.259 -8.716 1.00 0.00 N ATOM 492 CZ ARG A 34 2.188 -4.477 -8.643 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.547 -4.855 -7.528 1.00 0.00 N ATOM 494 NH2 ARG A 34 2.277 -5.318 -9.683 1.00 0.00 N ATOM 0 H ARG A 34 2.767 -2.877 -2.682 1.00 0.00 H new ATOM 0 HA ARG A 34 1.406 -3.003 -5.303 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.009 -1.165 -5.167 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.248 -2.228 -4.531 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.702 -1.941 -6.892 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.118 -3.579 -6.676 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.734 -2.303 -7.119 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.799 -1.256 -8.036 1.00 0.00 H new ATOM 0 HE ARG A 34 3.224 -3.004 -9.578 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.481 -4.216 -6.736 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.125 -5.782 -7.472 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.767 -5.031 -10.531 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.855 -6.245 -9.627 1.00 0.00 H new