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+ -156:sc= -0.17 (180deg=-1.02) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot -160:sc= 0.0694 USER MOD Single : A 11 GLN :FLIP amide:sc= -3.78! C(o=-4.8!,f=-3.8!) USER MOD Single : A 12 GLN : amide:sc= -0.0044 X(o=-0.0044,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0047 USER MOD Single : A 23 TYR OH : rot 150:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.221 K(o=-0.22,f=-2.3!) USER MOD Single : A 32 TYR OH : rot 129:sc= -0.586 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.782 -7.467 7.952 1.00 0.00 N ATOM 2 CA CYS A 1 -2.826 -7.367 6.862 1.00 0.00 C ATOM 3 C CYS A 1 -3.345 -6.335 5.860 1.00 0.00 C ATOM 4 O CYS A 1 -4.410 -5.753 6.057 1.00 0.00 O ATOM 5 CB CYS A 1 -2.575 -8.726 6.205 1.00 0.00 C ATOM 6 SG CYS A 1 -4.058 -9.512 5.476 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.301 -7.819 8.804 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.187 -6.529 8.146 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.543 -8.125 7.687 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.861 -7.040 7.250 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.825 -8.603 5.424 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.152 -9.401 6.949 1.00 0.00 H new ATOM 11 N VAL A 2 -2.568 -6.139 4.805 1.00 0.00 N ATOM 12 CA VAL A 2 -2.936 -5.186 3.771 1.00 0.00 C ATOM 13 C VAL A 2 -2.728 -5.827 2.397 1.00 0.00 C ATOM 14 O VAL A 2 -1.614 -6.219 2.053 1.00 0.00 O ATOM 15 CB VAL A 2 -2.147 -3.888 3.951 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.265 -3.000 2.710 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.602 -3.140 5.206 1.00 0.00 C ATOM 0 H VAL A 2 -1.685 -6.624 4.644 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.991 -4.923 3.851 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.096 -4.148 4.079 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.695 -2.083 2.863 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.871 -3.531 1.844 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.312 -2.752 2.538 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.025 -2.221 5.311 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.661 -2.896 5.120 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.444 -3.769 6.082 1.00 0.00 H new ATOM 27 N ARG A 3 -3.818 -5.913 1.648 1.00 0.00 N ATOM 28 CA ARG A 3 -3.769 -6.498 0.320 1.00 0.00 C ATOM 29 C ARG A 3 -3.197 -5.494 -0.684 1.00 0.00 C ATOM 30 O ARG A 3 -3.149 -4.296 -0.408 1.00 0.00 O ATOM 31 CB ARG A 3 -5.160 -6.934 -0.142 1.00 0.00 C ATOM 32 CG ARG A 3 -6.040 -7.317 1.051 1.00 0.00 C ATOM 33 CD ARG A 3 -5.277 -8.215 2.027 1.00 0.00 C ATOM 34 NE ARG A 3 -5.373 -7.668 3.398 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.462 -7.765 4.172 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.554 -8.390 3.715 1.00 0.00 N ATOM 37 NH2 ARG A 3 -6.459 -7.237 5.404 1.00 0.00 N ATOM 0 H ARG A 3 -4.740 -5.587 1.937 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.123 -7.375 0.369 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.631 -6.126 -0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.072 -7.782 -0.821 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.374 -6.416 1.565 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.933 -7.833 0.698 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.686 -9.225 2.000 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.231 -8.286 1.727 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.558 -7.186 3.778 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.557 -8.792 2.778 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.383 -8.464 4.304 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.627 -6.761 5.753 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.289 -7.311 5.993 1.00 0.00 H new ATOM 51 N LEU A 4 -2.779 -6.018 -1.826 1.00 0.00 N ATOM 52 CA LEU A 4 -2.214 -5.182 -2.870 1.00 0.00 C ATOM 53 C LEU A 4 -3.131 -3.981 -3.110 1.00 0.00 C ATOM 54 O LEU A 4 -2.657 -2.877 -3.368 1.00 0.00 O ATOM 55 CB LEU A 4 -1.940 -6.008 -4.129 1.00 0.00 C ATOM 56 CG LEU A 4 -0.834 -5.486 -5.048 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.549 -5.795 -4.472 1.00 0.00 C ATOM 58 CD2 LEU A 4 -1.000 -6.029 -6.468 1.00 0.00 C ATOM 0 H LEU A 4 -2.820 -7.012 -2.051 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.247 -4.787 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.683 -7.023 -3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.863 -6.072 -4.705 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.922 -4.401 -5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.317 -5.413 -5.145 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.652 -5.319 -3.497 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.665 -6.873 -4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.201 -5.643 -7.101 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.954 -7.118 -6.449 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.964 -5.714 -6.868 1.00 0.00 H new ATOM 70 N HIS A 5 -4.427 -4.240 -3.015 1.00 0.00 N ATOM 71 CA HIS A 5 -5.416 -3.194 -3.219 1.00 0.00 C ATOM 72 C HIS A 5 -5.863 -2.641 -1.864 1.00 0.00 C ATOM 73 O HIS A 5 -7.057 -2.483 -1.618 1.00 0.00 O ATOM 74 CB HIS A 5 -6.583 -3.707 -4.064 1.00 0.00 C ATOM 75 CG HIS A 5 -6.980 -2.781 -5.188 1.00 0.00 C ATOM 76 ND1 HIS A 5 -6.776 -3.090 -6.522 1.00 0.00 N ATOM 77 CD2 HIS A 5 -7.570 -1.551 -5.164 1.00 0.00 C ATOM 78 CE1 HIS A 5 -7.227 -2.086 -7.259 1.00 0.00 C ATOM 79 NE2 HIS A 5 -7.718 -1.132 -6.415 1.00 0.00 N ATOM 0 H HIS A 5 -4.815 -5.158 -2.800 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.972 -2.372 -3.780 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.316 -4.677 -4.483 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.445 -3.866 -3.416 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.866 -1.010 -4.278 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.209 -2.032 -8.337 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.131 -0.243 -6.699 1.00 0.00 H new ATOM 88 N GLU A 6 -4.881 -2.361 -1.021 1.00 0.00 N ATOM 89 CA GLU A 6 -5.157 -1.828 0.302 1.00 0.00 C ATOM 90 C GLU A 6 -4.084 -0.815 0.702 1.00 0.00 C ATOM 91 O GLU A 6 -2.938 -1.186 0.957 1.00 0.00 O ATOM 92 CB GLU A 6 -5.261 -2.952 1.334 1.00 0.00 C ATOM 93 CG GLU A 6 -6.595 -3.693 1.204 1.00 0.00 C ATOM 94 CD GLU A 6 -7.000 -4.329 2.536 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.276 -4.086 3.526 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.025 -5.044 2.535 1.00 0.00 O ATOM 0 H GLU A 6 -3.891 -2.493 -1.229 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.118 -1.315 0.272 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.437 -3.652 1.199 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.167 -2.539 2.338 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.370 -3.000 0.877 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.514 -4.464 0.438 1.00 0.00 H new ATOM 103 N SER A 7 -4.490 0.445 0.745 1.00 0.00 N ATOM 104 CA SER A 7 -3.577 1.515 1.110 1.00 0.00 C ATOM 105 C SER A 7 -2.807 1.136 2.377 1.00 0.00 C ATOM 106 O SER A 7 -3.260 0.300 3.157 1.00 0.00 O ATOM 107 CB SER A 7 -4.327 2.832 1.319 1.00 0.00 C ATOM 108 OG SER A 7 -3.824 3.562 2.435 1.00 0.00 O ATOM 0 H SER A 7 -5.440 0.749 0.533 1.00 0.00 H new ATOM 0 HA SER A 7 -2.871 1.656 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.245 3.443 0.420 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.387 2.626 1.469 1.00 0.00 H new ATOM 0 HG SER A 7 -4.497 4.210 2.732 1.00 0.00 H new ATOM 114 N CYS A 8 -1.656 1.770 2.541 1.00 0.00 N ATOM 115 CA CYS A 8 -0.819 1.510 3.700 1.00 0.00 C ATOM 116 C CYS A 8 -0.676 2.812 4.493 1.00 0.00 C ATOM 117 O CYS A 8 -0.055 2.832 5.554 1.00 0.00 O ATOM 118 CB CYS A 8 0.542 0.936 3.298 1.00 0.00 C ATOM 119 SG CYS A 8 0.966 1.136 1.529 1.00 0.00 S ATOM 0 H CYS A 8 -1.283 2.463 1.892 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.289 0.753 4.328 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.315 1.415 3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.560 -0.126 3.544 1.00 0.00 H new ATOM 124 N LEU A 9 -1.262 3.867 3.946 1.00 0.00 N ATOM 125 CA LEU A 9 -1.208 5.169 4.589 1.00 0.00 C ATOM 126 C LEU A 9 -1.365 4.994 6.099 1.00 0.00 C ATOM 127 O LEU A 9 -2.426 4.593 6.576 1.00 0.00 O ATOM 128 CB LEU A 9 -2.241 6.115 3.968 1.00 0.00 C ATOM 129 CG LEU A 9 -1.839 6.769 2.644 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.990 7.600 2.074 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.562 7.595 2.807 1.00 0.00 C ATOM 0 H LEU A 9 -1.776 3.847 3.065 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.238 5.637 4.422 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.165 5.559 3.810 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.462 6.903 4.688 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.622 5.980 1.924 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.680 8.054 1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.852 6.956 1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.260 8.382 2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.298 8.049 1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.727 8.378 3.548 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.250 6.948 3.138 1.00 0.00 H new ATOM 143 N GLY A 10 -0.293 5.303 6.813 1.00 0.00 N ATOM 144 CA GLY A 10 -0.298 5.186 8.262 1.00 0.00 C ATOM 145 C GLY A 10 -0.936 3.866 8.702 1.00 0.00 C ATOM 146 O GLY A 10 -1.740 3.843 9.631 1.00 0.00 O ATOM 0 H GLY A 10 0.586 5.635 6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.723 5.244 8.639 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.846 6.022 8.696 1.00 0.00 H new ATOM 150 N GLN A 11 -0.552 2.800 8.013 1.00 0.00 N ATOM 151 CA GLN A 11 -1.077 1.482 8.321 1.00 0.00 C ATOM 152 C GLN A 11 -0.404 0.923 9.577 1.00 0.00 C ATOM 153 O GLN A 11 0.548 1.510 10.088 1.00 0.00 O ATOM 154 CB GLN A 11 -0.902 0.531 7.136 1.00 0.00 C ATOM 155 CG GLN A 11 0.557 0.483 6.683 1.00 0.00 C ATOM 156 CD GLN A 11 1.140 -0.922 6.858 1.00 0.00 C ATOM 157 OE1 GLN A 11 1.491 -1.209 8.108 1.00 0.00 O flip ATOM 158 NE2 GLN A 11 1.264 -1.693 5.921 1.00 0.00 N flip ATOM 0 H GLN A 11 0.116 2.824 7.243 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.146 1.574 8.515 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.233 -0.469 7.416 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.533 0.855 6.309 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.627 0.782 5.637 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.144 1.199 7.259 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.974 -1.409 4.985 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.658 -2.622 6.073 1.00 0.00 H new ATOM 167 N GLN A 12 -0.926 -0.206 10.037 1.00 0.00 N ATOM 168 CA GLN A 12 -0.386 -0.850 11.221 1.00 0.00 C ATOM 169 C GLN A 12 -0.212 -2.351 10.977 1.00 0.00 C ATOM 170 O GLN A 12 0.279 -3.071 11.844 1.00 0.00 O ATOM 171 CB GLN A 12 -1.276 -0.592 12.439 1.00 0.00 C ATOM 172 CG GLN A 12 -0.561 0.291 13.464 1.00 0.00 C ATOM 173 CD GLN A 12 -1.330 0.332 14.785 1.00 0.00 C ATOM 174 OE1 GLN A 12 -2.510 0.641 14.836 1.00 0.00 O ATOM 175 NE2 GLN A 12 -0.602 0.003 15.848 1.00 0.00 N ATOM 0 H GLN A 12 -1.716 -0.690 9.611 1.00 0.00 H new ATOM 0 HA GLN A 12 0.594 -0.420 11.430 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.201 -0.111 12.122 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.551 -1.541 12.900 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.446 -0.089 13.637 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.457 1.301 13.069 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.381 -0.246 15.736 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.026 -0.001 16.775 1.00 0.00 H new ATOM 184 N VAL A 13 -0.627 -2.777 9.792 1.00 0.00 N ATOM 185 CA VAL A 13 -0.524 -4.178 9.424 1.00 0.00 C ATOM 186 C VAL A 13 0.406 -4.316 8.216 1.00 0.00 C ATOM 187 O VAL A 13 0.545 -3.384 7.425 1.00 0.00 O ATOM 188 CB VAL A 13 -1.918 -4.758 9.173 1.00 0.00 C ATOM 189 CG1 VAL A 13 -2.313 -5.734 10.282 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.956 -3.644 9.028 1.00 0.00 C ATOM 0 H VAL A 13 -1.035 -2.176 9.076 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.088 -4.755 10.239 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.887 -5.312 8.235 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.307 -6.132 10.080 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.595 -6.553 10.318 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.318 -5.214 11.240 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.938 -4.083 8.850 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.983 -3.051 9.942 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.687 -3.003 8.188 1.00 0.00 H new ATOM 200 N PRO A 14 1.036 -5.517 8.111 1.00 0.00 N ATOM 201 CA PRO A 14 1.950 -5.788 7.013 1.00 0.00 C ATOM 202 C PRO A 14 1.184 -6.036 5.712 1.00 0.00 C ATOM 203 O PRO A 14 -0.044 -6.113 5.714 1.00 0.00 O ATOM 204 CB PRO A 14 2.759 -6.992 7.466 1.00 0.00 C ATOM 205 CG PRO A 14 1.962 -7.634 8.590 1.00 0.00 C ATOM 206 CD PRO A 14 0.897 -6.643 9.029 1.00 0.00 C ATOM 0 HA PRO A 14 2.605 -4.945 6.790 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.909 -7.693 6.645 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.748 -6.690 7.812 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.503 -8.563 8.251 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.615 -7.888 9.425 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.099 -7.081 8.970 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.048 -6.332 10.063 1.00 0.00 H new ATOM 214 N CYS A 15 1.943 -6.155 4.632 1.00 0.00 N ATOM 215 CA CYS A 15 1.351 -6.392 3.325 1.00 0.00 C ATOM 216 C CYS A 15 0.945 -7.865 3.243 1.00 0.00 C ATOM 217 O CYS A 15 1.795 -8.752 3.300 1.00 0.00 O ATOM 218 CB CYS A 15 2.302 -5.998 2.195 1.00 0.00 C ATOM 219 SG CYS A 15 2.196 -4.246 1.677 1.00 0.00 S ATOM 0 H CYS A 15 2.961 -6.092 4.635 1.00 0.00 H new ATOM 0 HA CYS A 15 0.468 -5.765 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.324 -6.208 2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.099 -6.630 1.331 1.00 0.00 H new ATOM 224 N CYS A 16 -0.356 -8.080 3.110 1.00 0.00 N ATOM 225 CA CYS A 16 -0.884 -9.431 3.019 1.00 0.00 C ATOM 226 C CYS A 16 -0.185 -10.144 1.861 1.00 0.00 C ATOM 227 O CYS A 16 0.189 -11.310 1.981 1.00 0.00 O ATOM 228 CB CYS A 16 -2.406 -9.433 2.854 1.00 0.00 C ATOM 229 SG CYS A 16 -3.291 -10.637 3.908 1.00 0.00 S ATOM 0 H CYS A 16 -1.059 -7.342 3.063 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.683 -9.965 3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.782 -8.434 3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.644 -9.641 1.811 1.00 0.00 H new ATOM 234 N ASP A 17 -0.028 -9.415 0.766 1.00 0.00 N ATOM 235 CA ASP A 17 0.621 -9.963 -0.412 1.00 0.00 C ATOM 236 C ASP A 17 2.016 -10.466 -0.033 1.00 0.00 C ATOM 237 O ASP A 17 2.570 -10.062 0.987 1.00 0.00 O ATOM 238 CB ASP A 17 0.781 -8.898 -1.499 1.00 0.00 C ATOM 239 CG ASP A 17 -0.279 -8.932 -2.600 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.434 -8.567 -2.287 1.00 0.00 O ATOM 241 OD2 ASP A 17 0.086 -9.323 -3.729 1.00 0.00 O ATOM 0 H ASP A 17 -0.340 -8.448 0.670 1.00 0.00 H new ATOM 0 HA ASP A 17 0.001 -10.775 -0.792 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.763 -7.915 -1.028 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.763 -9.014 -1.958 1.00 0.00 H new ATOM 246 N PRO A 18 2.557 -11.364 -0.899 1.00 0.00 N ATOM 247 CA PRO A 18 3.876 -11.926 -0.666 1.00 0.00 C ATOM 248 C PRO A 18 4.971 -10.907 -0.985 1.00 0.00 C ATOM 249 O PRO A 18 5.458 -10.214 -0.092 1.00 0.00 O ATOM 250 CB PRO A 18 3.940 -13.162 -1.550 1.00 0.00 C ATOM 251 CG PRO A 18 2.843 -12.988 -2.587 1.00 0.00 C ATOM 252 CD PRO A 18 1.931 -11.867 -2.118 1.00 0.00 C ATOM 0 HA PRO A 18 4.041 -12.190 0.379 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.917 -13.252 -2.026 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.785 -14.069 -0.966 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.272 -12.749 -3.560 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.280 -13.914 -2.706 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.846 -11.084 -2.872 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.923 -12.232 -1.923 1.00 0.00 H new ATOM 260 N ALA A 19 5.328 -10.848 -2.259 1.00 0.00 N ATOM 261 CA ALA A 19 6.357 -9.924 -2.708 1.00 0.00 C ATOM 262 C ALA A 19 5.725 -8.558 -2.979 1.00 0.00 C ATOM 263 O ALA A 19 5.999 -7.936 -4.005 1.00 0.00 O ATOM 264 CB ALA A 19 7.056 -10.499 -3.941 1.00 0.00 C ATOM 0 H ALA A 19 4.923 -11.425 -2.996 1.00 0.00 H new ATOM 0 HA ALA A 19 7.116 -9.789 -1.937 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.827 -9.807 -4.278 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.513 -11.456 -3.687 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.327 -10.645 -4.738 1.00 0.00 H new ATOM 270 N ALA A 20 4.891 -8.130 -2.043 1.00 0.00 N ATOM 271 CA ALA A 20 4.219 -6.847 -2.168 1.00 0.00 C ATOM 272 C ALA A 20 5.175 -5.732 -1.744 1.00 0.00 C ATOM 273 O ALA A 20 6.151 -5.980 -1.036 1.00 0.00 O ATOM 274 CB ALA A 20 2.933 -6.862 -1.338 1.00 0.00 C ATOM 0 H ALA A 20 4.665 -8.649 -1.194 1.00 0.00 H new ATOM 0 HA ALA A 20 3.936 -6.661 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.429 -5.900 -1.431 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.276 -7.653 -1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.178 -7.043 -0.291 1.00 0.00 H new ATOM 280 N THR A 21 4.862 -4.525 -2.193 1.00 0.00 N ATOM 281 CA THR A 21 5.682 -3.370 -1.868 1.00 0.00 C ATOM 282 C THR A 21 4.809 -2.122 -1.718 1.00 0.00 C ATOM 283 O THR A 21 4.350 -1.557 -2.710 1.00 0.00 O ATOM 284 CB THR A 21 6.756 -3.233 -2.950 1.00 0.00 C ATOM 285 OG1 THR A 21 6.330 -4.126 -3.977 1.00 0.00 O ATOM 286 CG2 THR A 21 8.108 -3.794 -2.507 1.00 0.00 C ATOM 0 H THR A 21 4.052 -4.322 -2.779 1.00 0.00 H new ATOM 0 HA THR A 21 6.182 -3.497 -0.908 1.00 0.00 H new ATOM 0 HB THR A 21 6.869 -2.183 -3.218 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.969 -4.099 -4.720 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.834 -3.672 -3.311 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.452 -3.258 -1.623 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.003 -4.853 -2.271 1.00 0.00 H new ATOM 294 N CYS A 22 4.605 -1.729 -0.470 1.00 0.00 N ATOM 295 CA CYS A 22 3.796 -0.559 -0.175 1.00 0.00 C ATOM 296 C CYS A 22 4.381 0.633 -0.936 1.00 0.00 C ATOM 297 O CYS A 22 5.223 1.359 -0.408 1.00 0.00 O ATOM 298 CB CYS A 22 3.714 -0.291 1.328 1.00 0.00 C ATOM 299 SG CYS A 22 3.063 1.359 1.781 1.00 0.00 S ATOM 0 H CYS A 22 4.987 -2.201 0.350 1.00 0.00 H new ATOM 0 HA CYS A 22 2.771 -0.731 -0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.082 -1.053 1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.710 -0.403 1.757 1.00 0.00 H new ATOM 304 N TYR A 23 3.913 0.797 -2.165 1.00 0.00 N ATOM 305 CA TYR A 23 4.379 1.889 -3.002 1.00 0.00 C ATOM 306 C TYR A 23 3.389 3.056 -2.985 1.00 0.00 C ATOM 307 O TYR A 23 2.179 2.847 -2.908 1.00 0.00 O ATOM 308 CB TYR A 23 4.459 1.326 -4.423 1.00 0.00 C ATOM 309 CG TYR A 23 5.344 2.142 -5.367 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.588 2.569 -4.951 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.897 2.452 -6.636 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.420 3.337 -5.840 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.729 3.221 -7.524 1.00 0.00 C ATOM 314 CZ TYR A 23 6.949 3.625 -7.083 1.00 0.00 C ATOM 315 OH TYR A 23 7.735 4.350 -7.923 1.00 0.00 O ATOM 0 H TYR A 23 3.217 0.192 -2.601 1.00 0.00 H new ATOM 0 HA TYR A 23 5.338 2.263 -2.645 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.839 0.305 -4.377 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.453 1.274 -4.839 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.938 2.327 -3.958 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.923 2.118 -6.962 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.396 3.677 -5.527 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.391 3.471 -8.519 1.00 0.00 H new ATOM 0 HH TYR A 23 7.546 4.095 -8.850 1.00 0.00 H new ATOM 325 N CYS A 24 3.940 4.259 -3.057 1.00 0.00 N ATOM 326 CA CYS A 24 3.120 5.459 -3.049 1.00 0.00 C ATOM 327 C CYS A 24 3.477 6.291 -4.283 1.00 0.00 C ATOM 328 O CYS A 24 4.648 6.586 -4.519 1.00 0.00 O ATOM 329 CB CYS A 24 3.292 6.254 -1.755 1.00 0.00 C ATOM 330 SG CYS A 24 3.976 5.298 -0.351 1.00 0.00 S ATOM 0 H CYS A 24 4.944 4.428 -3.121 1.00 0.00 H new ATOM 0 HA CYS A 24 2.066 5.183 -3.089 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.947 7.103 -1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.323 6.659 -1.463 1.00 0.00 H new ATOM 335 N ARG A 25 2.448 6.648 -5.036 1.00 0.00 N ATOM 336 CA ARG A 25 2.638 7.441 -6.238 1.00 0.00 C ATOM 337 C ARG A 25 3.184 8.823 -5.881 1.00 0.00 C ATOM 338 O ARG A 25 4.062 9.345 -6.566 1.00 0.00 O ATOM 339 CB ARG A 25 1.323 7.602 -7.006 1.00 0.00 C ATOM 340 CG ARG A 25 1.512 7.275 -8.489 1.00 0.00 C ATOM 341 CD ARG A 25 2.797 7.907 -9.031 1.00 0.00 C ATOM 342 NE ARG A 25 3.875 6.894 -9.082 1.00 0.00 N ATOM 343 CZ ARG A 25 4.942 6.974 -9.887 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.080 8.018 -10.716 1.00 0.00 N ATOM 345 NH2 ARG A 25 5.872 6.009 -9.866 1.00 0.00 N ATOM 0 H ARG A 25 1.478 6.402 -4.837 1.00 0.00 H new ATOM 0 HA ARG A 25 3.353 6.916 -6.871 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.565 6.945 -6.579 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.957 8.623 -6.899 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.549 6.194 -8.625 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.656 7.639 -9.057 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.621 8.313 -10.027 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.099 8.740 -8.396 1.00 0.00 H new ATOM 0 HE ARG A 25 3.800 6.085 -8.466 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.372 8.752 -10.734 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.893 8.078 -11.329 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.767 5.213 -9.237 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.685 6.070 -10.479 1.00 0.00 H new ATOM 359 N PHE A 26 2.641 9.379 -4.806 1.00 0.00 N ATOM 360 CA PHE A 26 3.065 10.693 -4.350 1.00 0.00 C ATOM 361 C PHE A 26 3.830 10.594 -3.029 1.00 0.00 C ATOM 362 O PHE A 26 4.239 9.505 -2.625 1.00 0.00 O ATOM 363 CB PHE A 26 1.796 11.518 -4.129 1.00 0.00 C ATOM 364 CG PHE A 26 1.743 12.810 -4.947 1.00 0.00 C ATOM 365 CD1 PHE A 26 2.053 12.790 -6.271 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.387 13.979 -4.351 1.00 0.00 C ATOM 367 CE1 PHE A 26 2.004 13.989 -7.031 1.00 0.00 C ATOM 368 CE2 PHE A 26 1.338 15.178 -5.110 1.00 0.00 C ATOM 369 CZ PHE A 26 1.648 15.157 -6.434 1.00 0.00 C ATOM 0 H PHE A 26 1.913 8.944 -4.239 1.00 0.00 H new ATOM 0 HA PHE A 26 3.725 11.149 -5.088 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.929 10.906 -4.379 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.716 11.767 -3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.337 11.862 -6.745 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.141 13.996 -3.299 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.249 13.973 -8.083 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.055 16.106 -4.636 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.611 16.069 -7.011 1.00 0.00 H new ATOM 379 N PHE A 27 4.003 11.744 -2.394 1.00 0.00 N ATOM 380 CA PHE A 27 4.713 11.799 -1.127 1.00 0.00 C ATOM 381 C PHE A 27 3.808 11.371 0.029 1.00 0.00 C ATOM 382 O PHE A 27 4.199 10.552 0.858 1.00 0.00 O ATOM 383 CB PHE A 27 5.136 13.254 -0.916 1.00 0.00 C ATOM 384 CG PHE A 27 6.371 13.421 -0.028 1.00 0.00 C ATOM 385 CD1 PHE A 27 7.615 13.250 -0.554 1.00 0.00 C ATOM 386 CD2 PHE A 27 6.227 13.738 1.286 1.00 0.00 C ATOM 387 CE1 PHE A 27 8.761 13.404 0.269 1.00 0.00 C ATOM 388 CE2 PHE A 27 7.373 13.893 2.108 1.00 0.00 C ATOM 389 CZ PHE A 27 8.616 13.722 1.584 1.00 0.00 C ATOM 0 H PHE A 27 3.664 12.644 -2.733 1.00 0.00 H new ATOM 0 HA PHE A 27 5.569 11.125 -1.151 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.335 13.708 -1.887 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.305 13.802 -0.472 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.730 12.997 -1.598 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.240 13.872 1.704 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.748 13.269 -0.148 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.258 14.147 3.151 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.488 13.839 2.211 1.00 0.00 H new ATOM 399 N ASN A 28 2.613 11.945 0.046 1.00 0.00 N ATOM 400 CA ASN A 28 1.649 11.633 1.088 1.00 0.00 C ATOM 401 C ASN A 28 0.237 11.681 0.499 1.00 0.00 C ATOM 402 O ASN A 28 -0.514 12.620 0.754 1.00 0.00 O ATOM 403 CB ASN A 28 1.721 12.650 2.227 1.00 0.00 C ATOM 404 CG ASN A 28 1.384 11.994 3.568 1.00 0.00 C ATOM 405 OD1 ASN A 28 1.476 10.791 3.741 1.00 0.00 O ATOM 406 ND2 ASN A 28 0.989 12.853 4.505 1.00 0.00 N ATOM 0 H ASN A 28 2.291 12.623 -0.644 1.00 0.00 H new ATOM 0 HA ASN A 28 1.880 10.641 1.476 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.720 13.083 2.271 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.027 13.468 2.034 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.741 12.515 5.435 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.934 13.849 4.293 1.00 0.00 H new ATOM 413 N ALA A 29 -0.081 10.655 -0.277 1.00 0.00 N ATOM 414 CA ALA A 29 -1.389 10.569 -0.904 1.00 0.00 C ATOM 415 C ALA A 29 -1.711 9.103 -1.202 1.00 0.00 C ATOM 416 O ALA A 29 -2.248 8.396 -0.349 1.00 0.00 O ATOM 417 CB ALA A 29 -1.412 11.438 -2.163 1.00 0.00 C ATOM 0 H ALA A 29 0.544 9.877 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.161 10.947 -0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.394 11.373 -2.632 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.207 12.474 -1.894 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.652 11.087 -2.861 1.00 0.00 H new ATOM 423 N PHE A 30 -1.370 8.690 -2.414 1.00 0.00 N ATOM 424 CA PHE A 30 -1.617 7.322 -2.836 1.00 0.00 C ATOM 425 C PHE A 30 -0.483 6.398 -2.386 1.00 0.00 C ATOM 426 O PHE A 30 0.645 6.515 -2.863 1.00 0.00 O ATOM 427 CB PHE A 30 -1.678 7.327 -4.364 1.00 0.00 C ATOM 428 CG PHE A 30 -3.014 7.814 -4.931 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.567 8.967 -4.469 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.646 7.094 -5.897 1.00 0.00 C ATOM 431 CE1 PHE A 30 -4.807 9.420 -4.995 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.884 7.547 -6.422 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.439 8.700 -5.961 1.00 0.00 C ATOM 0 H PHE A 30 -0.924 9.279 -3.117 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.545 6.959 -2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.879 7.962 -4.747 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.486 6.318 -4.729 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.064 9.538 -3.703 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.206 6.179 -6.264 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.247 10.335 -4.628 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.386 6.976 -7.189 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.381 9.044 -6.362 1.00 0.00 H new ATOM 443 N CYS A 31 -0.822 5.498 -1.474 1.00 0.00 N ATOM 444 CA CYS A 31 0.154 4.555 -0.954 1.00 0.00 C ATOM 445 C CYS A 31 -0.573 3.253 -0.611 1.00 0.00 C ATOM 446 O CYS A 31 -1.417 3.227 0.283 1.00 0.00 O ATOM 447 CB CYS A 31 0.907 5.123 0.249 1.00 0.00 C ATOM 448 SG CYS A 31 2.531 4.348 0.575 1.00 0.00 S ATOM 0 H CYS A 31 -1.759 5.402 -1.082 1.00 0.00 H new ATOM 0 HA CYS A 31 0.913 4.358 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.055 6.192 0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.283 5.012 1.136 1.00 0.00 H new ATOM 453 N TYR A 32 -0.218 2.204 -1.338 1.00 0.00 N ATOM 454 CA TYR A 32 -0.826 0.902 -1.121 1.00 0.00 C ATOM 455 C TYR A 32 0.172 -0.223 -1.403 1.00 0.00 C ATOM 456 O TYR A 32 1.275 0.028 -1.887 1.00 0.00 O ATOM 457 CB TYR A 32 -1.982 0.805 -2.119 1.00 0.00 C ATOM 458 CG TYR A 32 -1.907 1.820 -3.260 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.786 1.873 -4.064 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.959 2.684 -3.487 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.714 2.829 -5.138 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.888 3.640 -4.560 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.769 3.665 -5.334 1.00 0.00 C ATOM 464 OH TYR A 32 -1.701 4.568 -6.348 1.00 0.00 O ATOM 0 H TYR A 32 0.483 2.229 -2.078 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.157 0.800 -0.087 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.000 -0.200 -2.541 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.922 0.943 -1.585 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.037 1.197 -3.887 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.836 2.643 -2.859 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.158 2.881 -5.774 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.704 4.322 -4.747 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.509 4.503 -6.898 1.00 0.00 H new ATOM 474 N CYS A 33 -0.252 -1.439 -1.090 1.00 0.00 N ATOM 475 CA CYS A 33 0.591 -2.604 -1.304 1.00 0.00 C ATOM 476 C CYS A 33 0.705 -2.843 -2.811 1.00 0.00 C ATOM 477 O CYS A 33 -0.291 -3.124 -3.475 1.00 0.00 O ATOM 478 CB CYS A 33 0.052 -3.833 -0.570 1.00 0.00 C ATOM 479 SG CYS A 33 0.320 -3.823 1.241 1.00 0.00 S ATOM 0 H CYS A 33 -1.168 -1.643 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 33 1.583 -2.421 -0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.017 -3.915 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.521 -4.724 -0.988 1.00 0.00 H new ATOM 484 N ARG A 34 1.929 -2.723 -3.305 1.00 0.00 N ATOM 485 CA ARG A 34 2.186 -2.923 -4.721 1.00 0.00 C ATOM 486 C ARG A 34 3.409 -3.822 -4.916 1.00 0.00 C ATOM 487 O ARG A 34 3.433 -4.955 -4.438 1.00 0.00 O ATOM 488 CB ARG A 34 2.424 -1.589 -5.432 1.00 0.00 C ATOM 489 CG ARG A 34 1.648 -1.523 -6.747 1.00 0.00 C ATOM 490 CD ARG A 34 2.396 -2.257 -7.864 1.00 0.00 C ATOM 491 NE ARG A 34 1.440 -3.014 -8.700 1.00 0.00 N ATOM 492 CZ ARG A 34 1.044 -4.269 -8.442 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.520 -4.913 -7.368 1.00 0.00 N ATOM 494 NH2 ARG A 34 0.173 -4.877 -9.257 1.00 0.00 N ATOM 0 H ARG A 34 2.753 -2.490 -2.750 1.00 0.00 H new ATOM 0 HA ARG A 34 1.307 -3.400 -5.153 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.118 -0.768 -4.784 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.489 -1.462 -5.627 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.661 -1.966 -6.613 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.494 -0.482 -7.031 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.942 -1.541 -8.479 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.133 -2.936 -7.435 1.00 0.00 H new ATOM 0 HE ARG A 34 1.057 -2.552 -9.525 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.183 -4.449 -6.747 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.219 -5.868 -7.171 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.189 -4.386 -10.074 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.128 -5.832 -9.061 1.00 0.00 H new