USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 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+ -147:sc= 0.099 (180deg=0) 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= -7.66! C(o=-7.7!,f=-6.6!) USER MOD Single : A 12 GLN : amide:sc= -0.0286 X(o=-0.029,f=-0.16) USER MOD Single : A 21 THR OG1 : rot 14:sc= 0.543! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0627 X(o=-0.063,f=-0.47) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.974 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.998 -7.513 8.138 1.00 0.00 N ATOM 2 CA CYS A 1 -3.047 -7.365 7.051 1.00 0.00 C ATOM 3 C CYS A 1 -3.640 -6.402 6.020 1.00 0.00 C ATOM 4 O CYS A 1 -4.688 -5.803 6.256 1.00 0.00 O ATOM 5 CB CYS A 1 -2.686 -8.716 6.427 1.00 0.00 C ATOM 6 SG CYS A 1 -4.071 -9.569 5.592 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.485 -7.654 9.031 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.583 -6.656 8.206 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.608 -8.335 7.956 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.113 -6.954 7.436 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.883 -8.564 5.705 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.294 -9.368 7.208 1.00 0.00 H new ATOM 11 N VAL A 2 -2.943 -6.282 4.899 1.00 0.00 N ATOM 12 CA VAL A 2 -3.388 -5.401 3.833 1.00 0.00 C ATOM 13 C VAL A 2 -3.237 -6.118 2.489 1.00 0.00 C ATOM 14 O VAL A 2 -2.288 -6.873 2.287 1.00 0.00 O ATOM 15 CB VAL A 2 -2.623 -4.078 3.892 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.344 -3.541 2.487 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.378 -3.046 4.734 1.00 0.00 C ATOM 0 H VAL A 2 -2.074 -6.780 4.706 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.443 -5.156 3.956 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.664 -4.267 4.374 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.799 -2.600 2.559 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.746 -4.265 1.933 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.287 -3.375 1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.813 -2.114 4.760 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.358 -2.864 4.293 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.501 -3.424 5.749 1.00 0.00 H new ATOM 27 N ARG A 3 -4.188 -5.856 1.605 1.00 0.00 N ATOM 28 CA ARG A 3 -4.173 -6.466 0.286 1.00 0.00 C ATOM 29 C ARG A 3 -3.329 -5.629 -0.677 1.00 0.00 C ATOM 30 O ARG A 3 -2.933 -4.512 -0.350 1.00 0.00 O ATOM 31 CB ARG A 3 -5.590 -6.602 -0.274 1.00 0.00 C ATOM 32 CG ARG A 3 -6.310 -7.807 0.339 1.00 0.00 C ATOM 33 CD ARG A 3 -5.924 -9.100 -0.381 1.00 0.00 C ATOM 34 NE ARG A 3 -4.589 -9.552 0.069 1.00 0.00 N ATOM 35 CZ ARG A 3 -3.792 -10.364 -0.638 1.00 0.00 C ATOM 36 NH1 ARG A 3 -4.191 -10.819 -1.834 1.00 0.00 N ATOM 37 NH2 ARG A 3 -2.596 -10.722 -0.150 1.00 0.00 N ATOM 0 H ARG A 3 -4.974 -5.229 1.776 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.737 -7.460 0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.155 -5.693 -0.068 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.547 -6.712 -1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.058 -7.886 1.397 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.388 -7.661 0.278 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.666 -9.873 -0.180 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.918 -8.938 -1.459 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.254 -9.225 0.975 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.101 -10.547 -2.205 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -3.584 -11.437 -2.373 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -2.292 -10.376 0.760 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.990 -11.340 -0.689 1.00 0.00 H new ATOM 51 N LEU A 4 -3.079 -6.202 -1.845 1.00 0.00 N ATOM 52 CA LEU A 4 -2.290 -5.522 -2.859 1.00 0.00 C ATOM 53 C LEU A 4 -2.931 -4.172 -3.177 1.00 0.00 C ATOM 54 O LEU A 4 -2.299 -3.127 -3.024 1.00 0.00 O ATOM 55 CB LEU A 4 -2.102 -6.420 -4.082 1.00 0.00 C ATOM 56 CG LEU A 4 -0.795 -6.236 -4.857 1.00 0.00 C ATOM 57 CD1 LEU A 4 -0.790 -4.906 -5.614 1.00 0.00 C ATOM 58 CD2 LEU A 4 0.414 -6.372 -3.930 1.00 0.00 C ATOM 0 H LEU A 4 -3.409 -7.130 -2.112 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.286 -5.317 -2.488 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.166 -7.459 -3.758 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.933 -6.248 -4.765 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.723 -7.030 -5.600 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.149 -4.800 -6.156 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.621 -4.886 -6.320 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.895 -4.084 -4.906 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.330 -6.237 -4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.361 -5.614 -3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.414 -7.362 -3.475 1.00 0.00 H new ATOM 70 N HIS A 5 -4.180 -4.234 -3.616 1.00 0.00 N ATOM 71 CA HIS A 5 -4.915 -3.028 -3.958 1.00 0.00 C ATOM 72 C HIS A 5 -5.553 -2.442 -2.698 1.00 0.00 C ATOM 73 O HIS A 5 -6.732 -2.090 -2.701 1.00 0.00 O ATOM 74 CB HIS A 5 -5.934 -3.309 -5.064 1.00 0.00 C ATOM 75 CG HIS A 5 -6.001 -2.236 -6.124 1.00 0.00 C ATOM 76 ND1 HIS A 5 -5.269 -2.296 -7.298 1.00 0.00 N ATOM 77 CD2 HIS A 5 -6.720 -1.078 -6.177 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.543 -1.217 -8.016 1.00 0.00 C ATOM 79 NE2 HIS A 5 -6.441 -0.463 -7.320 1.00 0.00 N ATOM 0 H HIS A 5 -4.702 -5.101 -3.743 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.230 -2.280 -4.357 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.688 -4.259 -5.538 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.920 -3.424 -4.615 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.401 -0.722 -5.418 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.128 -0.977 -8.984 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -6.834 0.427 -7.627 1.00 0.00 H new ATOM 88 N GLU A 6 -4.747 -2.354 -1.650 1.00 0.00 N ATOM 89 CA GLU A 6 -5.219 -1.816 -0.386 1.00 0.00 C ATOM 90 C GLU A 6 -4.192 -0.841 0.192 1.00 0.00 C ATOM 91 O GLU A 6 -3.107 -1.247 0.604 1.00 0.00 O ATOM 92 CB GLU A 6 -5.528 -2.938 0.607 1.00 0.00 C ATOM 93 CG GLU A 6 -6.951 -3.464 0.413 1.00 0.00 C ATOM 94 CD GLU A 6 -7.351 -4.398 1.559 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.424 -4.949 2.192 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.574 -4.542 1.773 1.00 0.00 O ATOM 0 H GLU A 6 -3.770 -2.646 -1.651 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.146 -1.272 -0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.815 -3.752 0.476 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.408 -2.570 1.626 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.648 -2.628 0.361 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.020 -3.996 -0.536 1.00 0.00 H new ATOM 103 N SER A 7 -4.571 0.429 0.204 1.00 0.00 N ATOM 104 CA SER A 7 -3.696 1.466 0.725 1.00 0.00 C ATOM 105 C SER A 7 -2.870 0.918 1.890 1.00 0.00 C ATOM 106 O SER A 7 -3.324 0.034 2.616 1.00 0.00 O ATOM 107 CB SER A 7 -4.498 2.689 1.174 1.00 0.00 C ATOM 108 OG SER A 7 -4.001 3.236 2.392 1.00 0.00 O ATOM 0 H SER A 7 -5.472 0.763 -0.139 1.00 0.00 H new ATOM 0 HA SER A 7 -3.024 1.778 -0.074 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.465 3.450 0.395 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.544 2.410 1.302 1.00 0.00 H new ATOM 0 HG SER A 7 -4.539 4.016 2.644 1.00 0.00 H new ATOM 114 N CYS A 8 -1.671 1.463 2.032 1.00 0.00 N ATOM 115 CA CYS A 8 -0.776 1.039 3.096 1.00 0.00 C ATOM 116 C CYS A 8 -0.386 2.272 3.916 1.00 0.00 C ATOM 117 O CYS A 8 0.411 2.175 4.848 1.00 0.00 O ATOM 118 CB CYS A 8 0.450 0.307 2.547 1.00 0.00 C ATOM 119 SG CYS A 8 1.844 0.158 3.723 1.00 0.00 S ATOM 0 H CYS A 8 -1.298 2.195 1.428 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.286 0.322 3.740 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.149 -0.693 2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.799 0.829 1.656 1.00 0.00 H new ATOM 124 N LEU A 9 -0.968 3.401 3.539 1.00 0.00 N ATOM 125 CA LEU A 9 -0.690 4.651 4.226 1.00 0.00 C ATOM 126 C LEU A 9 -0.720 4.413 5.738 1.00 0.00 C ATOM 127 O LEU A 9 -1.710 3.917 6.273 1.00 0.00 O ATOM 128 CB LEU A 9 -1.651 5.746 3.756 1.00 0.00 C ATOM 129 CG LEU A 9 -1.016 6.921 3.010 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.084 7.902 2.522 1.00 0.00 C ATOM 131 CD2 LEU A 9 0.044 7.608 3.873 1.00 0.00 C ATOM 0 H LEU A 9 -1.630 3.476 2.767 1.00 0.00 H new ATOM 0 HA LEU A 9 0.309 5.009 3.978 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.399 5.291 3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.179 6.136 4.626 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.509 6.533 2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.606 8.728 1.995 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.768 7.388 1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.639 8.290 3.376 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.480 8.440 3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.417 7.982 4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.825 6.892 4.128 1.00 0.00 H new ATOM 143 N GLY A 10 0.378 4.779 6.383 1.00 0.00 N ATOM 144 CA GLY A 10 0.490 4.612 7.822 1.00 0.00 C ATOM 145 C GLY A 10 -0.263 3.366 8.290 1.00 0.00 C ATOM 146 O GLY A 10 -1.215 3.464 9.061 1.00 0.00 O ATOM 0 H GLY A 10 1.197 5.190 5.936 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.541 4.533 8.102 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.092 5.493 8.326 1.00 0.00 H new ATOM 150 N GLN A 11 0.194 2.220 7.803 1.00 0.00 N ATOM 151 CA GLN A 11 -0.424 0.956 8.162 1.00 0.00 C ATOM 152 C GLN A 11 0.323 0.312 9.332 1.00 0.00 C ATOM 153 O GLN A 11 1.553 0.316 9.365 1.00 0.00 O ATOM 154 CB GLN A 11 -0.479 0.012 6.960 1.00 0.00 C ATOM 155 CG GLN A 11 -1.924 -0.240 6.524 1.00 0.00 C ATOM 156 CD GLN A 11 -2.521 -1.435 7.268 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.507 -1.326 7.977 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.871 -2.577 7.067 1.00 0.00 N ATOM 0 H GLN A 11 0.985 2.142 7.163 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.449 1.152 8.476 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.085 0.440 6.131 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.002 -0.935 7.215 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.525 0.649 6.715 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.957 -0.423 5.450 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.051 -2.597 6.460 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.192 -3.433 7.520 1.00 0.00 H new ATOM 167 N GLN A 12 -0.452 -0.226 10.264 1.00 0.00 N ATOM 168 CA GLN A 12 0.123 -0.872 11.432 1.00 0.00 C ATOM 169 C GLN A 12 0.240 -2.379 11.201 1.00 0.00 C ATOM 170 O GLN A 12 0.942 -3.071 11.935 1.00 0.00 O ATOM 171 CB GLN A 12 -0.703 -0.570 12.685 1.00 0.00 C ATOM 172 CG GLN A 12 0.198 -0.148 13.846 1.00 0.00 C ATOM 173 CD GLN A 12 0.350 1.374 13.897 1.00 0.00 C ATOM 174 OE1 GLN A 12 -0.615 2.121 13.893 1.00 0.00 O ATOM 175 NE2 GLN A 12 1.613 1.789 13.943 1.00 0.00 N ATOM 0 H GLN A 12 -1.472 -0.228 10.234 1.00 0.00 H new ATOM 0 HA GLN A 12 1.124 -0.471 11.591 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.420 0.222 12.470 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.277 -1.452 12.968 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.222 -0.507 14.786 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.179 -0.612 13.737 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.373 1.109 13.944 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.821 2.787 13.978 1.00 0.00 H new ATOM 184 N VAL A 13 -0.462 -2.846 10.178 1.00 0.00 N ATOM 185 CA VAL A 13 -0.445 -4.258 9.840 1.00 0.00 C ATOM 186 C VAL A 13 0.311 -4.456 8.526 1.00 0.00 C ATOM 187 O VAL A 13 0.346 -3.560 7.684 1.00 0.00 O ATOM 188 CB VAL A 13 -1.876 -4.801 9.796 1.00 0.00 C ATOM 189 CG1 VAL A 13 -2.038 -5.993 10.741 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.889 -3.703 10.116 1.00 0.00 C ATOM 0 H VAL A 13 -1.046 -2.270 9.572 1.00 0.00 H new ATOM 0 HA VAL A 13 0.082 -4.828 10.605 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.072 -5.149 8.782 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.063 -6.360 10.691 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.353 -6.788 10.445 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.813 -5.682 11.761 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.897 -4.116 10.078 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.696 -3.309 11.114 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.798 -2.900 9.385 1.00 0.00 H new ATOM 200 N PRO A 14 0.915 -5.667 8.386 1.00 0.00 N ATOM 201 CA PRO A 14 1.669 -5.993 7.188 1.00 0.00 C ATOM 202 C PRO A 14 0.733 -6.285 6.013 1.00 0.00 C ATOM 203 O PRO A 14 -0.487 -6.223 6.157 1.00 0.00 O ATOM 204 CB PRO A 14 2.526 -7.188 7.576 1.00 0.00 C ATOM 205 CG PRO A 14 1.884 -7.773 8.823 1.00 0.00 C ATOM 206 CD PRO A 14 0.895 -6.752 9.362 1.00 0.00 C ATOM 0 HA PRO A 14 2.292 -5.167 6.845 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.558 -7.923 6.772 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.554 -6.884 7.772 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.377 -8.709 8.588 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.643 -8.001 9.572 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.103 -7.180 9.458 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.188 -6.400 10.351 1.00 0.00 H new ATOM 214 N CYS A 15 1.340 -6.600 4.878 1.00 0.00 N ATOM 215 CA CYS A 15 0.576 -6.901 3.680 1.00 0.00 C ATOM 216 C CYS A 15 0.473 -8.422 3.547 1.00 0.00 C ATOM 217 O CYS A 15 1.488 -9.120 3.554 1.00 0.00 O ATOM 218 CB CYS A 15 1.196 -6.261 2.437 1.00 0.00 C ATOM 219 SG CYS A 15 0.017 -5.930 1.077 1.00 0.00 S ATOM 0 H CYS A 15 2.352 -6.653 4.763 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.424 -6.475 3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.669 -5.322 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.985 -6.914 2.064 1.00 0.00 H new ATOM 224 N CYS A 16 -0.760 -8.894 3.427 1.00 0.00 N ATOM 225 CA CYS A 16 -1.008 -10.319 3.292 1.00 0.00 C ATOM 226 C CYS A 16 -0.184 -10.839 2.112 1.00 0.00 C ATOM 227 O CYS A 16 0.173 -12.015 2.070 1.00 0.00 O ATOM 228 CB CYS A 16 -2.497 -10.620 3.127 1.00 0.00 C ATOM 229 SG CYS A 16 -3.343 -11.175 4.651 1.00 0.00 S ATOM 0 H CYS A 16 -1.599 -8.313 3.421 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.701 -10.833 4.203 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.995 -9.724 2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.615 -11.388 2.363 1.00 0.00 H new ATOM 234 N ASP A 17 0.092 -9.937 1.182 1.00 0.00 N ATOM 235 CA ASP A 17 0.866 -10.292 0.004 1.00 0.00 C ATOM 236 C ASP A 17 2.354 -10.088 0.296 1.00 0.00 C ATOM 237 O ASP A 17 2.758 -9.023 0.760 1.00 0.00 O ATOM 238 CB ASP A 17 0.493 -9.406 -1.188 1.00 0.00 C ATOM 239 CG ASP A 17 -0.715 -9.885 -1.995 1.00 0.00 C ATOM 240 OD1 ASP A 17 -0.579 -10.944 -2.645 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.747 -9.182 -1.945 1.00 0.00 O ATOM 0 H ASP A 17 -0.206 -8.962 1.220 1.00 0.00 H new ATOM 0 HA ASP A 17 0.652 -11.333 -0.239 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.292 -8.399 -0.824 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.353 -9.338 -1.855 1.00 0.00 H new ATOM 246 N PRO A 18 3.149 -11.151 0.005 1.00 0.00 N ATOM 247 CA PRO A 18 4.582 -11.100 0.231 1.00 0.00 C ATOM 248 C PRO A 18 5.276 -10.248 -0.834 1.00 0.00 C ATOM 249 O PRO A 18 6.309 -9.636 -0.569 1.00 0.00 O ATOM 250 CB PRO A 18 5.036 -12.551 0.219 1.00 0.00 C ATOM 251 CG PRO A 18 3.928 -13.327 -0.472 1.00 0.00 C ATOM 252 CD PRO A 18 2.704 -12.429 -0.546 1.00 0.00 C ATOM 0 HA PRO A 18 4.841 -10.624 1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 18 5.981 -12.661 -0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.197 -12.918 1.232 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.240 -13.629 -1.472 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.699 -14.239 0.080 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.356 -12.318 -1.573 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.875 -12.841 0.029 1.00 0.00 H new ATOM 260 N ALA A 19 4.678 -10.234 -2.016 1.00 0.00 N ATOM 261 CA ALA A 19 5.224 -9.468 -3.123 1.00 0.00 C ATOM 262 C ALA A 19 4.568 -8.085 -3.153 1.00 0.00 C ATOM 263 O ALA A 19 4.440 -7.478 -4.215 1.00 0.00 O ATOM 264 CB ALA A 19 5.021 -10.238 -4.428 1.00 0.00 C ATOM 0 H ALA A 19 3.820 -10.741 -2.231 1.00 0.00 H new ATOM 0 HA ALA A 19 6.297 -9.322 -2.996 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.431 -9.662 -5.258 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.531 -11.199 -4.366 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.956 -10.402 -4.592 1.00 0.00 H new ATOM 270 N ALA A 20 4.170 -7.628 -1.974 1.00 0.00 N ATOM 271 CA ALA A 20 3.531 -6.330 -1.853 1.00 0.00 C ATOM 272 C ALA A 20 4.497 -5.350 -1.185 1.00 0.00 C ATOM 273 O ALA A 20 5.067 -5.653 -0.137 1.00 0.00 O ATOM 274 CB ALA A 20 2.220 -6.477 -1.077 1.00 0.00 C ATOM 0 H ALA A 20 4.278 -8.134 -1.095 1.00 0.00 H new ATOM 0 HA ALA A 20 3.285 -5.930 -2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.740 -5.503 -0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.557 -7.160 -1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.428 -6.873 -0.083 1.00 0.00 H new ATOM 280 N THR A 21 4.653 -4.198 -1.818 1.00 0.00 N ATOM 281 CA THR A 21 5.541 -3.172 -1.296 1.00 0.00 C ATOM 282 C THR A 21 4.773 -1.870 -1.061 1.00 0.00 C ATOM 283 O THR A 21 4.090 -1.377 -1.958 1.00 0.00 O ATOM 284 CB THR A 21 6.711 -3.020 -2.272 1.00 0.00 C ATOM 285 OG1 THR A 21 6.146 -2.333 -3.385 1.00 0.00 O ATOM 286 CG2 THR A 21 7.167 -4.359 -2.852 1.00 0.00 C ATOM 0 H THR A 21 4.180 -3.951 -2.687 1.00 0.00 H new ATOM 0 HA THR A 21 5.943 -3.454 -0.323 1.00 0.00 H new ATOM 0 HB THR A 21 7.548 -2.541 -1.764 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.272 -1.967 -3.134 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.998 -4.194 -3.537 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.488 -5.015 -2.043 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.340 -4.823 -3.389 1.00 0.00 H new ATOM 294 N CYS A 22 4.910 -1.350 0.150 1.00 0.00 N ATOM 295 CA CYS A 22 4.237 -0.116 0.515 1.00 0.00 C ATOM 296 C CYS A 22 4.755 1.001 -0.396 1.00 0.00 C ATOM 297 O CYS A 22 5.654 1.749 -0.015 1.00 0.00 O ATOM 298 CB CYS A 22 4.432 0.219 1.995 1.00 0.00 C ATOM 299 SG CYS A 22 3.212 1.398 2.681 1.00 0.00 S ATOM 0 H CYS A 22 5.478 -1.761 0.891 1.00 0.00 H new ATOM 0 HA CYS A 22 3.162 -0.230 0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.387 -0.705 2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.432 0.632 2.131 1.00 0.00 H new ATOM 304 N TYR A 23 4.165 1.078 -1.580 1.00 0.00 N ATOM 305 CA TYR A 23 4.557 2.089 -2.546 1.00 0.00 C ATOM 306 C TYR A 23 3.579 3.266 -2.533 1.00 0.00 C ATOM 307 O TYR A 23 2.382 3.082 -2.317 1.00 0.00 O ATOM 308 CB TYR A 23 4.498 1.408 -3.916 1.00 0.00 C ATOM 309 CG TYR A 23 5.369 2.079 -4.981 1.00 0.00 C ATOM 310 CD1 TYR A 23 4.860 3.119 -5.732 1.00 0.00 C ATOM 311 CD2 TYR A 23 6.661 1.643 -5.191 1.00 0.00 C ATOM 312 CE1 TYR A 23 5.679 3.751 -6.734 1.00 0.00 C ATOM 313 CE2 TYR A 23 7.480 2.275 -6.194 1.00 0.00 C ATOM 314 CZ TYR A 23 6.948 3.298 -6.916 1.00 0.00 C ATOM 315 OH TYR A 23 7.720 3.894 -7.862 1.00 0.00 O ATOM 0 H TYR A 23 3.419 0.457 -1.892 1.00 0.00 H new ATOM 0 HA TYR A 23 5.549 2.478 -2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.809 0.369 -3.808 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.464 1.397 -4.261 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.848 3.459 -5.568 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.058 0.828 -4.604 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.294 4.567 -7.328 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.493 1.944 -6.369 1.00 0.00 H new ATOM 0 HH TYR A 23 8.602 3.468 -7.880 1.00 0.00 H new ATOM 325 N CYS A 24 4.125 4.449 -2.769 1.00 0.00 N ATOM 326 CA CYS A 24 3.316 5.657 -2.787 1.00 0.00 C ATOM 327 C CYS A 24 3.630 6.425 -4.072 1.00 0.00 C ATOM 328 O CYS A 24 4.787 6.753 -4.338 1.00 0.00 O ATOM 329 CB CYS A 24 3.547 6.511 -1.540 1.00 0.00 C ATOM 330 SG CYS A 24 3.975 5.567 -0.032 1.00 0.00 S ATOM 0 H CYS A 24 5.118 4.598 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 24 2.259 5.391 -2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.348 7.221 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.647 7.093 -1.344 1.00 0.00 H new ATOM 335 N ARG A 25 2.581 6.693 -4.836 1.00 0.00 N ATOM 336 CA ARG A 25 2.730 7.418 -6.086 1.00 0.00 C ATOM 337 C ARG A 25 3.220 8.843 -5.819 1.00 0.00 C ATOM 338 O ARG A 25 4.333 9.202 -6.198 1.00 0.00 O ATOM 339 CB ARG A 25 1.407 7.475 -6.852 1.00 0.00 C ATOM 340 CG ARG A 25 1.459 8.533 -7.957 1.00 0.00 C ATOM 341 CD ARG A 25 2.767 8.440 -8.742 1.00 0.00 C ATOM 342 NE ARG A 25 3.113 7.021 -8.986 1.00 0.00 N ATOM 343 CZ ARG A 25 3.861 6.596 -10.013 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.348 7.477 -10.898 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.124 5.290 -10.154 1.00 0.00 N ATOM 0 H ARG A 25 1.624 6.421 -4.613 1.00 0.00 H new ATOM 0 HA ARG A 25 3.464 6.886 -6.692 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.192 6.499 -7.288 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.593 7.703 -6.163 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.614 8.400 -8.633 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.363 9.527 -7.519 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.669 8.967 -9.691 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.569 8.928 -8.188 1.00 0.00 H new ATOM 0 HE ARG A 25 2.760 6.323 -8.331 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.149 8.472 -10.790 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.917 7.153 -11.680 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.755 4.620 -9.480 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.693 4.966 -10.936 1.00 0.00 H new ATOM 359 N PHE A 26 2.365 9.616 -5.167 1.00 0.00 N ATOM 360 CA PHE A 26 2.696 10.993 -4.844 1.00 0.00 C ATOM 361 C PHE A 26 3.587 11.066 -3.603 1.00 0.00 C ATOM 362 O PHE A 26 4.277 10.103 -3.273 1.00 0.00 O ATOM 363 CB PHE A 26 1.377 11.714 -4.554 1.00 0.00 C ATOM 364 CG PHE A 26 1.320 13.146 -5.088 1.00 0.00 C ATOM 365 CD1 PHE A 26 2.472 13.832 -5.322 1.00 0.00 C ATOM 366 CD2 PHE A 26 0.119 13.736 -5.329 1.00 0.00 C ATOM 367 CE1 PHE A 26 2.420 15.162 -5.816 1.00 0.00 C ATOM 368 CE2 PHE A 26 0.066 15.065 -5.823 1.00 0.00 C ATOM 369 CZ PHE A 26 1.218 15.750 -6.057 1.00 0.00 C ATOM 0 H PHE A 26 1.442 9.315 -4.853 1.00 0.00 H new ATOM 0 HA PHE A 26 3.236 11.450 -5.673 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.558 11.142 -4.990 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.214 11.732 -3.476 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.427 13.364 -5.132 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.796 13.192 -5.144 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.334 15.706 -6.000 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.889 15.533 -6.013 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.178 16.761 -6.434 1.00 0.00 H new ATOM 379 N PHE A 27 3.545 12.218 -2.950 1.00 0.00 N ATOM 380 CA PHE A 27 4.340 12.429 -1.753 1.00 0.00 C ATOM 381 C PHE A 27 3.711 11.730 -0.546 1.00 0.00 C ATOM 382 O PHE A 27 4.312 10.831 0.036 1.00 0.00 O ATOM 383 CB PHE A 27 4.370 13.938 -1.495 1.00 0.00 C ATOM 384 CG PHE A 27 5.512 14.391 -0.584 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.760 14.564 -1.093 1.00 0.00 C ATOM 386 CD2 PHE A 27 5.276 14.621 0.736 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.819 14.985 -0.246 1.00 0.00 C ATOM 388 CE2 PHE A 27 6.336 15.042 1.582 1.00 0.00 C ATOM 389 CZ PHE A 27 7.586 15.216 1.073 1.00 0.00 C ATOM 0 H PHE A 27 2.972 13.015 -3.228 1.00 0.00 H new ATOM 0 HA PHE A 27 5.341 12.020 -1.895 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.452 14.458 -2.450 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.422 14.239 -1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.946 14.381 -2.141 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.284 14.484 1.140 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.811 15.122 -0.650 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.150 15.224 2.630 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.392 15.537 1.716 1.00 0.00 H new ATOM 399 N ASN A 28 2.509 12.172 -0.207 1.00 0.00 N ATOM 400 CA ASN A 28 1.792 11.600 0.920 1.00 0.00 C ATOM 401 C ASN A 28 0.290 11.615 0.624 1.00 0.00 C ATOM 402 O ASN A 28 -0.441 12.455 1.144 1.00 0.00 O ATOM 403 CB ASN A 28 2.029 12.413 2.194 1.00 0.00 C ATOM 404 CG ASN A 28 1.961 11.520 3.435 1.00 0.00 C ATOM 405 OD1 ASN A 28 2.507 10.430 3.477 1.00 0.00 O ATOM 406 ND2 ASN A 28 1.261 12.042 4.438 1.00 0.00 N ATOM 0 H ASN A 28 2.014 12.920 -0.693 1.00 0.00 H new ATOM 0 HA ASN A 28 2.154 10.583 1.068 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.004 12.898 2.144 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.283 13.204 2.269 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.155 11.524 5.310 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.830 12.961 4.335 1.00 0.00 H new ATOM 413 N ALA A 29 -0.124 10.673 -0.211 1.00 0.00 N ATOM 414 CA ALA A 29 -1.525 10.567 -0.584 1.00 0.00 C ATOM 415 C ALA A 29 -1.825 9.130 -1.016 1.00 0.00 C ATOM 416 O ALA A 29 -2.376 8.349 -0.242 1.00 0.00 O ATOM 417 CB ALA A 29 -1.840 11.584 -1.682 1.00 0.00 C ATOM 0 H ALA A 29 0.486 9.977 -0.640 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.167 10.797 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.891 11.504 -1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.638 12.590 -1.315 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.217 11.383 -2.553 1.00 0.00 H new ATOM 423 N PHE A 30 -1.450 8.826 -2.249 1.00 0.00 N ATOM 424 CA PHE A 30 -1.672 7.497 -2.792 1.00 0.00 C ATOM 425 C PHE A 30 -0.543 6.545 -2.393 1.00 0.00 C ATOM 426 O PHE A 30 0.572 6.653 -2.900 1.00 0.00 O ATOM 427 CB PHE A 30 -1.693 7.634 -4.317 1.00 0.00 C ATOM 428 CG PHE A 30 -3.063 8.004 -4.888 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.532 9.276 -4.763 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.812 7.063 -5.524 1.00 0.00 C ATOM 431 CE1 PHE A 30 -4.803 9.619 -5.294 1.00 0.00 C ATOM 432 CE2 PHE A 30 -5.082 7.406 -6.057 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.552 8.677 -5.930 1.00 0.00 C ATOM 0 H PHE A 30 -0.994 9.477 -2.888 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.607 7.090 -2.407 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.970 8.394 -4.614 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.367 6.693 -4.761 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.937 10.024 -4.260 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.440 6.054 -5.623 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.176 10.628 -5.193 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.675 6.659 -6.563 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.519 8.938 -6.334 1.00 0.00 H new ATOM 443 N CYS A 31 -0.872 5.633 -1.489 1.00 0.00 N ATOM 444 CA CYS A 31 0.101 4.664 -1.017 1.00 0.00 C ATOM 445 C CYS A 31 -0.633 3.357 -0.711 1.00 0.00 C ATOM 446 O CYS A 31 -1.558 3.336 0.103 1.00 0.00 O ATOM 447 CB CYS A 31 0.873 5.182 0.198 1.00 0.00 C ATOM 448 SG CYS A 31 2.499 4.388 0.470 1.00 0.00 S ATOM 0 H CYS A 31 -1.799 5.545 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 31 0.848 4.489 -1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.023 6.256 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.261 5.038 1.088 1.00 0.00 H new ATOM 453 N TYR A 32 -0.195 2.299 -1.376 1.00 0.00 N ATOM 454 CA TYR A 32 -0.801 0.991 -1.185 1.00 0.00 C ATOM 455 C TYR A 32 0.242 -0.120 -1.321 1.00 0.00 C ATOM 456 O TYR A 32 1.444 0.141 -1.269 1.00 0.00 O ATOM 457 CB TYR A 32 -1.838 0.839 -2.299 1.00 0.00 C ATOM 458 CG TYR A 32 -1.784 1.945 -3.355 1.00 0.00 C ATOM 459 CD1 TYR A 32 -2.390 3.160 -3.114 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.129 1.726 -4.550 1.00 0.00 C ATOM 461 CE1 TYR A 32 -2.340 4.201 -4.107 1.00 0.00 C ATOM 462 CE2 TYR A 32 -1.077 2.768 -5.544 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.685 3.953 -5.274 1.00 0.00 C ATOM 464 OH TYR A 32 -1.636 4.936 -6.212 1.00 0.00 O ATOM 0 H TYR A 32 0.572 2.320 -2.048 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.242 0.914 -0.191 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.692 -0.124 -2.788 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.833 0.823 -1.855 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.903 3.331 -2.179 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.656 0.774 -4.740 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.811 5.157 -3.930 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.566 2.611 -6.483 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.135 4.619 -6.992 1.00 0.00 H new ATOM 474 N CYS A 33 -0.255 -1.336 -1.493 1.00 0.00 N ATOM 475 CA CYS A 33 0.619 -2.488 -1.637 1.00 0.00 C ATOM 476 C CYS A 33 0.859 -2.725 -3.129 1.00 0.00 C ATOM 477 O CYS A 33 -0.032 -3.190 -3.839 1.00 0.00 O ATOM 478 CB CYS A 33 0.040 -3.726 -0.948 1.00 0.00 C ATOM 479 SG CYS A 33 0.478 -3.894 0.822 1.00 0.00 S ATOM 0 H CYS A 33 -1.252 -1.549 -1.536 1.00 0.00 H new ATOM 0 HA CYS A 33 1.571 -2.290 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.046 -3.700 -1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.383 -4.614 -1.479 1.00 0.00 H new ATOM 484 N ARG A 34 2.068 -2.396 -3.562 1.00 0.00 N ATOM 485 CA ARG A 34 2.437 -2.567 -4.957 1.00 0.00 C ATOM 486 C ARG A 34 3.675 -3.459 -5.073 1.00 0.00 C ATOM 487 O ARG A 34 3.791 -4.461 -4.371 1.00 0.00 O ATOM 488 CB ARG A 34 2.721 -1.219 -5.621 1.00 0.00 C ATOM 489 CG ARG A 34 3.431 -1.408 -6.963 1.00 0.00 C ATOM 490 CD ARG A 34 2.545 -2.172 -7.949 1.00 0.00 C ATOM 491 NE ARG A 34 3.350 -3.173 -8.685 1.00 0.00 N ATOM 492 CZ ARG A 34 3.459 -4.459 -8.328 1.00 0.00 C ATOM 493 NH1 ARG A 34 2.812 -4.911 -7.244 1.00 0.00 N ATOM 494 NH2 ARG A 34 4.212 -5.296 -9.054 1.00 0.00 N ATOM 0 H ARG A 34 2.805 -2.012 -2.970 1.00 0.00 H new ATOM 0 HA ARG A 34 1.597 -3.039 -5.467 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.786 -0.680 -5.773 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.338 -0.608 -4.962 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.692 -0.436 -7.381 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.364 -1.950 -6.812 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.735 -2.667 -7.414 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.085 -1.477 -8.651 1.00 0.00 H new ATOM 0 HE ARG A 34 3.853 -2.864 -9.516 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.237 -4.275 -6.691 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.895 -5.891 -6.972 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.703 -4.954 -9.880 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.294 -6.275 -8.781 1.00 0.00 H new TER 508 ARG A 34