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+ -151:sc= -2.41! (180deg=-4.8!) USER MOD Single : A 5 HIS : no HD1:sc= -0.299 X(o=-0.3,f=-0.47) USER MOD Single : A 7 SER OG : rot -170:sc= 0.258 USER MOD Single : A 11 GLN : amide:sc= -7.78! C(o=-7.8!,f=-7.2!) USER MOD Single : A 12 GLN : amide:sc= -0.062 K(o=-0.062,f=-1.8!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0858 K(o=-0.086,f=-0.88) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.002 -8.004 8.174 1.00 0.00 N ATOM 2 CA CYS A 1 -2.263 -7.643 6.976 1.00 0.00 C ATOM 3 C CYS A 1 -3.143 -6.721 6.128 1.00 0.00 C ATOM 4 O CYS A 1 -4.236 -6.344 6.546 1.00 0.00 O ATOM 5 CB CYS A 1 -1.813 -8.880 6.194 1.00 0.00 C ATOM 6 SG CYS A 1 -3.105 -10.155 5.967 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.336 -8.185 8.952 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.638 -7.224 8.438 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.562 -8.861 7.991 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.349 -7.118 7.254 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.458 -8.563 5.213 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.965 -9.330 6.710 1.00 0.00 H new ATOM 11 N VAL A 2 -2.630 -6.385 4.952 1.00 0.00 N ATOM 12 CA VAL A 2 -3.356 -5.515 4.042 1.00 0.00 C ATOM 13 C VAL A 2 -3.265 -6.078 2.623 1.00 0.00 C ATOM 14 O VAL A 2 -2.273 -6.711 2.266 1.00 0.00 O ATOM 15 CB VAL A 2 -2.825 -4.084 4.154 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.673 -3.448 2.770 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.725 -3.233 5.052 1.00 0.00 C ATOM 0 H VAL A 2 -1.722 -6.699 4.610 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.412 -5.478 4.308 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.838 -4.127 4.615 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.294 -2.431 2.876 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.974 -4.035 2.174 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.642 -3.424 2.272 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.325 -2.221 5.114 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.731 -3.200 4.633 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.762 -3.671 6.050 1.00 0.00 H new ATOM 27 N ARG A 3 -4.314 -5.829 1.852 1.00 0.00 N ATOM 28 CA ARG A 3 -4.364 -6.302 0.480 1.00 0.00 C ATOM 29 C ARG A 3 -3.506 -5.413 -0.420 1.00 0.00 C ATOM 30 O ARG A 3 -3.181 -4.284 -0.058 1.00 0.00 O ATOM 31 CB ARG A 3 -5.800 -6.314 -0.045 1.00 0.00 C ATOM 32 CG ARG A 3 -6.677 -7.267 0.771 1.00 0.00 C ATOM 33 CD ARG A 3 -5.935 -8.571 1.073 1.00 0.00 C ATOM 34 NE ARG A 3 -5.184 -8.444 2.342 1.00 0.00 N ATOM 35 CZ ARG A 3 -5.751 -8.468 3.556 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.078 -8.613 3.673 1.00 0.00 N ATOM 37 NH2 ARG A 3 -4.991 -8.346 4.653 1.00 0.00 N ATOM 0 H ARG A 3 -5.136 -5.305 2.153 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.975 -7.320 0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.215 -5.307 -0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.805 -6.617 -1.092 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.971 -6.787 1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.593 -7.484 0.222 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.645 -9.395 1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.251 -8.807 0.258 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.172 -8.331 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.657 -8.705 2.838 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.510 -8.631 4.597 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.981 -8.235 4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.423 -8.364 5.577 1.00 0.00 H new ATOM 51 N LEU A 4 -3.161 -5.955 -1.579 1.00 0.00 N ATOM 52 CA LEU A 4 -2.347 -5.225 -2.534 1.00 0.00 C ATOM 53 C LEU A 4 -3.078 -3.949 -2.952 1.00 0.00 C ATOM 54 O LEU A 4 -2.473 -2.881 -3.037 1.00 0.00 O ATOM 55 CB LEU A 4 -1.963 -6.127 -3.711 1.00 0.00 C ATOM 56 CG LEU A 4 -0.726 -5.702 -4.506 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.119 -6.918 -4.893 1.00 0.00 C ATOM 58 CD2 LEU A 4 -1.118 -4.864 -5.724 1.00 0.00 C ATOM 0 H LEU A 4 -3.431 -6.892 -1.878 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.407 -4.918 -2.076 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.798 -7.135 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.810 -6.179 -4.395 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.109 -5.070 -3.868 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.992 -6.590 -5.457 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.444 -7.437 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.476 -7.594 -5.507 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.221 -4.575 -6.271 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.767 -5.450 -6.375 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.646 -3.969 -5.395 1.00 0.00 H new ATOM 70 N HIS A 5 -4.371 -4.100 -3.201 1.00 0.00 N ATOM 71 CA HIS A 5 -5.192 -2.972 -3.608 1.00 0.00 C ATOM 72 C HIS A 5 -5.825 -2.328 -2.373 1.00 0.00 C ATOM 73 O HIS A 5 -7.021 -2.039 -2.363 1.00 0.00 O ATOM 74 CB HIS A 5 -6.226 -3.401 -4.649 1.00 0.00 C ATOM 75 CG HIS A 5 -5.868 -3.017 -6.065 1.00 0.00 C ATOM 76 ND1 HIS A 5 -5.287 -1.804 -6.390 1.00 0.00 N ATOM 77 CD2 HIS A 5 -6.011 -3.701 -7.237 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.095 -1.769 -7.700 1.00 0.00 C ATOM 79 NE2 HIS A 5 -5.545 -2.946 -8.224 1.00 0.00 N ATOM 0 H HIS A 5 -4.870 -4.987 -3.129 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.569 -2.218 -4.090 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.351 -4.483 -4.597 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.188 -2.956 -4.395 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.432 -4.690 -7.343 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.659 -0.952 -8.256 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.526 -3.203 -9.211 1.00 0.00 H new ATOM 88 N GLU A 6 -4.995 -2.119 -1.361 1.00 0.00 N ATOM 89 CA GLU A 6 -5.459 -1.515 -0.123 1.00 0.00 C ATOM 90 C GLU A 6 -4.389 -0.580 0.443 1.00 0.00 C ATOM 91 O GLU A 6 -3.354 -1.036 0.926 1.00 0.00 O ATOM 92 CB GLU A 6 -5.848 -2.586 0.898 1.00 0.00 C ATOM 93 CG GLU A 6 -7.233 -3.159 0.590 1.00 0.00 C ATOM 94 CD GLU A 6 -7.656 -4.172 1.655 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.747 -4.693 2.336 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.880 -4.404 1.764 1.00 0.00 O ATOM 0 H GLU A 6 -4.003 -2.357 -1.373 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.351 -0.927 -0.340 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.109 -3.387 0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.842 -2.157 1.900 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.963 -2.351 0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.223 -3.638 -0.389 1.00 0.00 H new ATOM 103 N SER A 7 -4.676 0.711 0.366 1.00 0.00 N ATOM 104 CA SER A 7 -3.752 1.715 0.866 1.00 0.00 C ATOM 105 C SER A 7 -3.164 1.264 2.204 1.00 0.00 C ATOM 106 O SER A 7 -3.747 0.426 2.892 1.00 0.00 O ATOM 107 CB SER A 7 -4.442 3.072 1.018 1.00 0.00 C ATOM 108 OG SER A 7 -3.999 3.768 2.181 1.00 0.00 O ATOM 0 H SER A 7 -5.536 1.085 -0.035 1.00 0.00 H new ATOM 0 HA SER A 7 -2.945 1.828 0.142 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.246 3.680 0.135 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.521 2.926 1.071 1.00 0.00 H new ATOM 0 HG SER A 7 -4.569 4.551 2.331 1.00 0.00 H new ATOM 114 N CYS A 8 -2.018 1.839 2.535 1.00 0.00 N ATOM 115 CA CYS A 8 -1.344 1.508 3.779 1.00 0.00 C ATOM 116 C CYS A 8 -1.039 2.810 4.522 1.00 0.00 C ATOM 117 O CYS A 8 -0.333 2.804 5.528 1.00 0.00 O ATOM 118 CB CYS A 8 -0.082 0.680 3.536 1.00 0.00 C ATOM 119 SG CYS A 8 0.552 0.733 1.821 1.00 0.00 S ATOM 0 H CYS A 8 -1.538 2.533 1.962 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.994 0.885 4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.701 1.031 4.209 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.288 -0.357 3.800 1.00 0.00 H new ATOM 124 N LEU A 9 -1.586 3.897 3.997 1.00 0.00 N ATOM 125 CA LEU A 9 -1.382 5.203 4.598 1.00 0.00 C ATOM 126 C LEU A 9 -1.563 5.099 6.113 1.00 0.00 C ATOM 127 O LEU A 9 -2.684 4.948 6.598 1.00 0.00 O ATOM 128 CB LEU A 9 -2.290 6.244 3.940 1.00 0.00 C ATOM 129 CG LEU A 9 -1.773 6.858 2.638 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.930 7.192 1.691 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.891 8.078 2.916 1.00 0.00 C ATOM 0 H LEU A 9 -2.171 3.899 3.161 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.362 5.546 4.423 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.256 5.780 3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.464 7.049 4.654 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.149 6.118 2.138 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.535 7.627 0.773 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.480 6.282 1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.599 7.905 2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.538 8.494 1.973 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.470 8.831 3.451 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.037 7.779 3.523 1.00 0.00 H new ATOM 143 N GLY A 10 -0.445 5.181 6.818 1.00 0.00 N ATOM 144 CA GLY A 10 -0.467 5.097 8.269 1.00 0.00 C ATOM 145 C GLY A 10 -1.063 3.765 8.731 1.00 0.00 C ATOM 146 O GLY A 10 -1.904 3.736 9.629 1.00 0.00 O ATOM 0 H GLY A 10 0.482 5.305 6.412 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.546 5.201 8.659 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.052 5.922 8.676 1.00 0.00 H new ATOM 150 N GLN A 11 -0.605 2.695 8.097 1.00 0.00 N ATOM 151 CA GLN A 11 -1.083 1.365 8.433 1.00 0.00 C ATOM 152 C GLN A 11 -0.282 0.793 9.604 1.00 0.00 C ATOM 153 O GLN A 11 0.693 1.397 10.047 1.00 0.00 O ATOM 154 CB GLN A 11 -1.018 0.437 7.219 1.00 0.00 C ATOM 155 CG GLN A 11 0.332 -0.279 7.147 1.00 0.00 C ATOM 156 CD GLN A 11 0.406 -1.189 5.920 1.00 0.00 C ATOM 157 OE1 GLN A 11 1.373 -1.192 5.175 1.00 0.00 O ATOM 158 NE2 GLN A 11 -0.666 -1.957 5.749 1.00 0.00 N ATOM 0 H GLN A 11 0.092 2.723 7.353 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.127 1.441 8.736 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.821 -0.298 7.275 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.177 1.013 6.308 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.136 0.456 7.108 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.483 -0.869 8.051 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.441 -1.905 6.410 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.713 -2.598 4.957 1.00 0.00 H new ATOM 167 N GLN A 12 -0.724 -0.365 10.071 1.00 0.00 N ATOM 168 CA GLN A 12 -0.059 -1.026 11.183 1.00 0.00 C ATOM 169 C GLN A 12 0.153 -2.507 10.869 1.00 0.00 C ATOM 170 O GLN A 12 0.751 -3.234 11.662 1.00 0.00 O ATOM 171 CB GLN A 12 -0.853 -0.848 12.480 1.00 0.00 C ATOM 172 CG GLN A 12 -0.015 -1.250 13.695 1.00 0.00 C ATOM 173 CD GLN A 12 -0.560 -0.611 14.973 1.00 0.00 C ATOM 174 OE1 GLN A 12 -1.384 0.289 14.945 1.00 0.00 O ATOM 175 NE2 GLN A 12 -0.055 -1.124 16.091 1.00 0.00 N ATOM 0 H GLN A 12 -1.534 -0.863 9.701 1.00 0.00 H new ATOM 0 HA GLN A 12 0.917 -0.562 11.326 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.168 0.191 12.578 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.759 -1.453 12.442 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.015 -2.335 13.798 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.020 -0.944 13.544 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.632 -1.877 16.042 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.354 -0.765 16.998 1.00 0.00 H new ATOM 184 N VAL A 13 -0.347 -2.912 9.711 1.00 0.00 N ATOM 185 CA VAL A 13 -0.219 -4.295 9.282 1.00 0.00 C ATOM 186 C VAL A 13 0.651 -4.356 8.025 1.00 0.00 C ATOM 187 O VAL A 13 0.682 -3.408 7.241 1.00 0.00 O ATOM 188 CB VAL A 13 -1.605 -4.912 9.081 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.833 -6.076 10.045 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.702 -3.855 9.231 1.00 0.00 C ATOM 0 H VAL A 13 -0.842 -2.307 9.056 1.00 0.00 H new ATOM 0 HA VAL A 13 0.277 -4.888 10.050 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.652 -5.304 8.065 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.825 -6.496 9.880 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.080 -6.845 9.871 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.756 -5.718 11.072 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.677 -4.319 9.084 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.654 -3.420 10.229 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.557 -3.072 8.487 1.00 0.00 H new ATOM 200 N PRO A 14 1.354 -5.509 7.868 1.00 0.00 N ATOM 201 CA PRO A 14 2.222 -5.707 6.721 1.00 0.00 C ATOM 202 C PRO A 14 1.405 -5.993 5.459 1.00 0.00 C ATOM 203 O PRO A 14 0.176 -5.998 5.498 1.00 0.00 O ATOM 204 CB PRO A 14 3.136 -6.857 7.109 1.00 0.00 C ATOM 205 CG PRO A 14 2.446 -7.564 8.266 1.00 0.00 C ATOM 206 CD PRO A 14 1.342 -6.652 8.777 1.00 0.00 C ATOM 0 HA PRO A 14 2.805 -4.819 6.478 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.287 -7.536 6.270 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.120 -6.492 7.405 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.032 -8.518 7.939 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.160 -7.782 9.061 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.376 -7.156 8.766 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.529 -6.342 9.805 1.00 0.00 H new ATOM 214 N CYS A 15 2.121 -6.223 4.368 1.00 0.00 N ATOM 215 CA CYS A 15 1.479 -6.510 3.097 1.00 0.00 C ATOM 216 C CYS A 15 1.118 -7.997 3.066 1.00 0.00 C ATOM 217 O CYS A 15 2.000 -8.853 3.044 1.00 0.00 O ATOM 218 CB CYS A 15 2.364 -6.113 1.914 1.00 0.00 C ATOM 219 SG CYS A 15 2.323 -4.333 1.489 1.00 0.00 S ATOM 0 H CYS A 15 3.141 -6.216 4.338 1.00 0.00 H new ATOM 0 HA CYS A 15 0.571 -5.915 3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.393 -6.395 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.058 -6.688 1.040 1.00 0.00 H new ATOM 224 N CYS A 16 -0.182 -8.258 3.064 1.00 0.00 N ATOM 225 CA CYS A 16 -0.670 -9.625 3.036 1.00 0.00 C ATOM 226 C CYS A 16 -0.071 -10.325 1.814 1.00 0.00 C ATOM 227 O CYS A 16 0.255 -11.509 1.869 1.00 0.00 O ATOM 228 CB CYS A 16 -2.199 -9.679 3.033 1.00 0.00 C ATOM 229 SG CYS A 16 -2.924 -10.937 4.147 1.00 0.00 S ATOM 0 H CYS A 16 -0.911 -7.545 3.081 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.355 -10.145 3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.584 -8.699 3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.540 -9.875 2.016 1.00 0.00 H new ATOM 234 N ASP A 17 0.056 -9.561 0.739 1.00 0.00 N ATOM 235 CA ASP A 17 0.611 -10.092 -0.495 1.00 0.00 C ATOM 236 C ASP A 17 2.042 -10.569 -0.242 1.00 0.00 C ATOM 237 O ASP A 17 2.645 -10.225 0.773 1.00 0.00 O ATOM 238 CB ASP A 17 0.656 -9.019 -1.586 1.00 0.00 C ATOM 239 CG ASP A 17 -0.431 -9.139 -2.656 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.618 -9.044 -2.271 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.053 -9.321 -3.832 1.00 0.00 O ATOM 0 H ASP A 17 -0.216 -8.579 0.697 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.025 -10.914 -0.824 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.574 -8.039 -1.115 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.630 -9.058 -2.073 1.00 0.00 H new ATOM 246 N PRO A 18 2.559 -11.375 -1.208 1.00 0.00 N ATOM 247 CA PRO A 18 3.907 -11.904 -1.100 1.00 0.00 C ATOM 248 C PRO A 18 4.946 -10.820 -1.402 1.00 0.00 C ATOM 249 O PRO A 18 5.478 -10.194 -0.486 1.00 0.00 O ATOM 250 CB PRO A 18 3.956 -13.062 -2.083 1.00 0.00 C ATOM 251 CG PRO A 18 2.792 -12.851 -3.035 1.00 0.00 C ATOM 252 CD PRO A 18 1.874 -11.804 -2.424 1.00 0.00 C ATOM 0 HA PRO A 18 4.146 -12.244 -0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.903 -13.077 -2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.869 -14.017 -1.565 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.151 -12.522 -4.010 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.254 -13.786 -3.193 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.717 -10.968 -3.106 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.892 -12.221 -2.199 1.00 0.00 H new ATOM 260 N ALA A 19 5.204 -10.633 -2.687 1.00 0.00 N ATOM 261 CA ALA A 19 6.169 -9.638 -3.120 1.00 0.00 C ATOM 262 C ALA A 19 5.484 -8.271 -3.201 1.00 0.00 C ATOM 263 O ALA A 19 5.650 -7.547 -4.180 1.00 0.00 O ATOM 264 CB ALA A 19 6.777 -10.064 -4.457 1.00 0.00 C ATOM 0 H ALA A 19 4.761 -11.154 -3.443 1.00 0.00 H new ATOM 0 HA ALA A 19 6.985 -9.557 -2.402 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.501 -9.317 -4.782 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.276 -11.026 -4.340 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.988 -10.153 -5.204 1.00 0.00 H new ATOM 270 N ALA A 20 4.729 -7.961 -2.158 1.00 0.00 N ATOM 271 CA ALA A 20 4.019 -6.695 -2.097 1.00 0.00 C ATOM 272 C ALA A 20 4.824 -5.702 -1.256 1.00 0.00 C ATOM 273 O ALA A 20 5.472 -6.089 -0.285 1.00 0.00 O ATOM 274 CB ALA A 20 2.613 -6.925 -1.540 1.00 0.00 C ATOM 0 H ALA A 20 4.593 -8.565 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 20 3.910 -6.269 -3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.080 -5.975 -1.494 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.072 -7.613 -2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.683 -7.350 -0.539 1.00 0.00 H new ATOM 280 N THR A 21 4.757 -4.442 -1.659 1.00 0.00 N ATOM 281 CA THR A 21 5.470 -3.392 -0.955 1.00 0.00 C ATOM 282 C THR A 21 4.639 -2.107 -0.927 1.00 0.00 C ATOM 283 O THR A 21 4.198 -1.627 -1.969 1.00 0.00 O ATOM 284 CB THR A 21 6.835 -3.217 -1.626 1.00 0.00 C ATOM 285 OG1 THR A 21 7.764 -3.657 -0.639 1.00 0.00 O ATOM 286 CG2 THR A 21 7.195 -1.746 -1.848 1.00 0.00 C ATOM 0 H THR A 21 4.219 -4.125 -2.465 1.00 0.00 H new ATOM 0 HA THR A 21 5.635 -3.658 0.089 1.00 0.00 H new ATOM 0 HB THR A 21 6.839 -3.739 -2.583 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.676 -3.580 -0.990 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.172 -1.679 -2.326 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.445 -1.280 -2.487 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.225 -1.230 -0.888 1.00 0.00 H new ATOM 294 N CYS A 22 4.452 -1.589 0.278 1.00 0.00 N ATOM 295 CA CYS A 22 3.680 -0.370 0.456 1.00 0.00 C ATOM 296 C CYS A 22 4.338 0.739 -0.365 1.00 0.00 C ATOM 297 O CYS A 22 5.162 1.495 0.150 1.00 0.00 O ATOM 298 CB CYS A 22 3.556 0.011 1.932 1.00 0.00 C ATOM 299 SG CYS A 22 2.494 1.463 2.264 1.00 0.00 S ATOM 0 H CYS A 22 4.821 -1.990 1.140 1.00 0.00 H new ATOM 0 HA CYS A 22 2.661 -0.528 0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.161 -0.844 2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.553 0.210 2.326 1.00 0.00 H new ATOM 304 N TYR A 23 3.953 0.803 -1.632 1.00 0.00 N ATOM 305 CA TYR A 23 4.496 1.807 -2.531 1.00 0.00 C ATOM 306 C TYR A 23 3.592 3.042 -2.584 1.00 0.00 C ATOM 307 O TYR A 23 2.369 2.921 -2.548 1.00 0.00 O ATOM 308 CB TYR A 23 4.535 1.157 -3.915 1.00 0.00 C ATOM 309 CG TYR A 23 5.521 1.815 -4.883 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.876 1.775 -4.619 1.00 0.00 C ATOM 311 CD2 TYR A 23 5.057 2.446 -6.019 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.804 2.393 -5.531 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.986 3.065 -6.929 1.00 0.00 C ATOM 314 CZ TYR A 23 7.313 3.008 -6.640 1.00 0.00 C ATOM 315 OH TYR A 23 8.190 3.592 -7.500 1.00 0.00 O ATOM 0 H TYR A 23 3.271 0.175 -2.057 1.00 0.00 H new ATOM 0 HA TYR A 23 5.481 2.132 -2.195 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.798 0.105 -3.804 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.536 1.192 -4.350 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.239 1.281 -3.730 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.997 2.476 -6.226 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.866 2.368 -5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.636 3.563 -7.821 1.00 0.00 H new ATOM 0 HH TYR A 23 7.698 3.992 -8.248 1.00 0.00 H new ATOM 325 N CYS A 24 4.230 4.199 -2.669 1.00 0.00 N ATOM 326 CA CYS A 24 3.500 5.454 -2.727 1.00 0.00 C ATOM 327 C CYS A 24 3.899 6.182 -4.012 1.00 0.00 C ATOM 328 O CYS A 24 5.080 6.427 -4.250 1.00 0.00 O ATOM 329 CB CYS A 24 3.746 6.311 -1.484 1.00 0.00 C ATOM 330 SG CYS A 24 4.092 5.366 0.044 1.00 0.00 S ATOM 0 H CYS A 24 5.245 4.294 -2.699 1.00 0.00 H new ATOM 0 HA CYS A 24 2.429 5.254 -2.742 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.586 6.978 -1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.872 6.940 -1.315 1.00 0.00 H new ATOM 335 N ARG A 25 2.890 6.508 -4.808 1.00 0.00 N ATOM 336 CA ARG A 25 3.120 7.203 -6.062 1.00 0.00 C ATOM 337 C ARG A 25 3.604 8.631 -5.797 1.00 0.00 C ATOM 338 O ARG A 25 4.741 8.974 -6.113 1.00 0.00 O ATOM 339 CB ARG A 25 1.846 7.253 -6.907 1.00 0.00 C ATOM 340 CG ARG A 25 1.965 8.297 -8.018 1.00 0.00 C ATOM 341 CD ARG A 25 3.313 8.186 -8.734 1.00 0.00 C ATOM 342 NE ARG A 25 3.664 6.762 -8.932 1.00 0.00 N ATOM 343 CZ ARG A 25 4.456 6.313 -9.915 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.983 7.174 -10.797 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.721 5.003 -10.018 1.00 0.00 N ATOM 0 H ARG A 25 1.911 6.303 -4.608 1.00 0.00 H new ATOM 0 HA ARG A 25 3.884 6.652 -6.610 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.656 6.272 -7.344 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.993 7.489 -6.271 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.156 8.163 -8.736 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.855 9.296 -7.596 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.266 8.695 -9.697 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.087 8.682 -8.149 1.00 0.00 H new ATOM 0 HE ARG A 25 3.279 6.080 -8.279 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.781 8.171 -10.720 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.586 6.832 -11.545 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.320 4.347 -9.348 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.324 4.662 -10.767 1.00 0.00 H new ATOM 359 N PHE A 26 2.714 9.424 -5.219 1.00 0.00 N ATOM 360 CA PHE A 26 3.036 10.808 -4.907 1.00 0.00 C ATOM 361 C PHE A 26 3.839 10.904 -3.608 1.00 0.00 C ATOM 362 O PHE A 26 4.495 9.944 -3.207 1.00 0.00 O ATOM 363 CB PHE A 26 1.708 11.546 -4.727 1.00 0.00 C ATOM 364 CG PHE A 26 1.708 12.969 -5.289 1.00 0.00 C ATOM 365 CD1 PHE A 26 1.973 13.182 -6.605 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.444 14.022 -4.468 1.00 0.00 C ATOM 367 CE1 PHE A 26 1.973 14.504 -7.125 1.00 0.00 C ATOM 368 CE2 PHE A 26 1.444 15.344 -4.989 1.00 0.00 C ATOM 369 CZ PHE A 26 1.708 15.557 -6.306 1.00 0.00 C ATOM 0 H PHE A 26 1.771 9.136 -4.958 1.00 0.00 H new ATOM 0 HA PHE A 26 3.637 11.240 -5.707 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.917 10.974 -5.213 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.467 11.585 -3.665 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.184 12.346 -7.255 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.235 13.853 -3.422 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.183 14.673 -8.171 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.234 16.180 -4.339 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.707 16.562 -6.701 1.00 0.00 H new ATOM 379 N PHE A 27 3.760 12.072 -2.987 1.00 0.00 N ATOM 380 CA PHE A 27 4.472 12.306 -1.742 1.00 0.00 C ATOM 381 C PHE A 27 3.751 11.643 -0.566 1.00 0.00 C ATOM 382 O PHE A 27 4.296 10.744 0.074 1.00 0.00 O ATOM 383 CB PHE A 27 4.498 13.820 -1.520 1.00 0.00 C ATOM 384 CG PHE A 27 5.580 14.287 -0.544 1.00 0.00 C ATOM 385 CD1 PHE A 27 5.348 14.249 0.796 1.00 0.00 C ATOM 386 CD2 PHE A 27 6.772 14.740 -1.015 1.00 0.00 C ATOM 387 CE1 PHE A 27 6.351 14.684 1.702 1.00 0.00 C ATOM 388 CE2 PHE A 27 7.776 15.173 -0.109 1.00 0.00 C ATOM 389 CZ PHE A 27 7.544 15.136 1.231 1.00 0.00 C ATOM 0 H PHE A 27 3.214 12.866 -3.322 1.00 0.00 H new ATOM 0 HA PHE A 27 5.476 11.886 -1.802 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.650 14.315 -2.479 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.525 14.139 -1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.401 13.888 1.170 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.956 14.771 -2.079 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.166 14.656 2.766 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.723 15.532 -0.484 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.307 15.466 1.921 1.00 0.00 H new ATOM 399 N ASN A 28 2.538 12.112 -0.316 1.00 0.00 N ATOM 400 CA ASN A 28 1.738 11.576 0.773 1.00 0.00 C ATOM 401 C ASN A 28 0.260 11.609 0.377 1.00 0.00 C ATOM 402 O ASN A 28 -0.485 12.480 0.820 1.00 0.00 O ATOM 403 CB ASN A 28 1.905 12.412 2.043 1.00 0.00 C ATOM 404 CG ASN A 28 1.687 11.558 3.294 1.00 0.00 C ATOM 405 OD1 ASN A 28 2.105 10.416 3.377 1.00 0.00 O ATOM 406 ND2 ASN A 28 1.009 12.176 4.257 1.00 0.00 N ATOM 0 H ASN A 28 2.089 12.857 -0.848 1.00 0.00 H new ATOM 0 HA ASN A 28 2.071 10.556 0.966 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.903 12.849 2.066 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.195 13.239 2.034 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.810 11.691 5.132 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.688 13.135 4.120 1.00 0.00 H new ATOM 413 N ALA A 29 -0.118 10.647 -0.453 1.00 0.00 N ATOM 414 CA ALA A 29 -1.493 10.555 -0.914 1.00 0.00 C ATOM 415 C ALA A 29 -1.796 9.110 -1.315 1.00 0.00 C ATOM 416 O ALA A 29 -2.521 8.406 -0.613 1.00 0.00 O ATOM 417 CB ALA A 29 -1.713 11.538 -2.066 1.00 0.00 C ATOM 0 H ALA A 29 0.504 9.925 -0.818 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.184 10.828 -0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.744 11.469 -2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.513 12.553 -1.722 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.038 11.294 -2.887 1.00 0.00 H new ATOM 423 N PHE A 30 -1.226 8.710 -2.442 1.00 0.00 N ATOM 424 CA PHE A 30 -1.425 7.361 -2.945 1.00 0.00 C ATOM 425 C PHE A 30 -0.325 6.422 -2.446 1.00 0.00 C ATOM 426 O PHE A 30 0.815 6.500 -2.899 1.00 0.00 O ATOM 427 CB PHE A 30 -1.361 7.439 -4.470 1.00 0.00 C ATOM 428 CG PHE A 30 -2.723 7.615 -5.143 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.775 6.839 -4.764 1.00 0.00 C ATOM 430 CD2 PHE A 30 -2.885 8.546 -6.120 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.039 7.003 -5.388 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.150 8.710 -6.745 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.201 7.935 -6.365 1.00 0.00 C ATOM 0 H PHE A 30 -0.626 9.297 -3.022 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.382 6.971 -2.598 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.717 8.271 -4.754 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.894 6.530 -4.850 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.648 6.098 -3.988 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.051 9.162 -6.422 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.873 6.387 -5.087 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.277 9.450 -7.522 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.164 8.060 -6.839 1.00 0.00 H new ATOM 443 N CYS A 31 -0.707 5.555 -1.518 1.00 0.00 N ATOM 444 CA CYS A 31 0.233 4.603 -0.953 1.00 0.00 C ATOM 445 C CYS A 31 -0.527 3.318 -0.619 1.00 0.00 C ATOM 446 O CYS A 31 -1.411 3.320 0.236 1.00 0.00 O ATOM 447 CB CYS A 31 0.952 5.174 0.270 1.00 0.00 C ATOM 448 SG CYS A 31 2.551 4.376 0.663 1.00 0.00 S ATOM 0 H CYS A 31 -1.654 5.493 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 31 1.014 4.384 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.123 6.238 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.295 5.084 1.135 1.00 0.00 H new ATOM 453 N TYR A 32 -0.158 2.251 -1.313 1.00 0.00 N ATOM 454 CA TYR A 32 -0.796 0.962 -1.101 1.00 0.00 C ATOM 455 C TYR A 32 0.206 -0.180 -1.280 1.00 0.00 C ATOM 456 O TYR A 32 1.360 0.051 -1.637 1.00 0.00 O ATOM 457 CB TYR A 32 -1.880 0.846 -2.174 1.00 0.00 C ATOM 458 CG TYR A 32 -1.718 1.834 -3.332 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.524 1.900 -4.021 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.767 2.658 -3.687 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.372 2.830 -5.109 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.615 3.587 -4.777 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.424 3.627 -5.434 1.00 0.00 C ATOM 464 OH TYR A 32 -1.281 4.505 -6.463 1.00 0.00 O ATOM 0 H TYR A 32 0.575 2.253 -2.023 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.200 0.895 -0.091 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.875 -0.169 -2.572 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.854 1.002 -1.710 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.296 1.254 -3.744 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.701 2.606 -3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.558 2.893 -5.655 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.428 4.237 -5.066 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.114 5.008 -6.582 1.00 0.00 H new ATOM 474 N CYS A 33 -0.271 -1.389 -1.024 1.00 0.00 N ATOM 475 CA CYS A 33 0.568 -2.567 -1.151 1.00 0.00 C ATOM 476 C CYS A 33 0.809 -2.828 -2.639 1.00 0.00 C ATOM 477 O CYS A 33 -0.139 -2.930 -3.416 1.00 0.00 O ATOM 478 CB CYS A 33 -0.050 -3.780 -0.453 1.00 0.00 C ATOM 479 SG CYS A 33 0.385 -3.954 1.316 1.00 0.00 S ATOM 0 H CYS A 33 -1.229 -1.578 -0.729 1.00 0.00 H new ATOM 0 HA CYS A 33 1.522 -2.391 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.135 -3.718 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.262 -4.682 -0.979 1.00 0.00 H new ATOM 484 N ARG A 34 2.081 -2.926 -2.993 1.00 0.00 N ATOM 485 CA ARG A 34 2.457 -3.171 -4.373 1.00 0.00 C ATOM 486 C ARG A 34 3.178 -4.515 -4.498 1.00 0.00 C ATOM 487 O ARG A 34 4.402 -4.581 -4.390 1.00 0.00 O ATOM 488 CB ARG A 34 3.371 -2.063 -4.901 1.00 0.00 C ATOM 489 CG ARG A 34 3.833 -2.365 -6.329 1.00 0.00 C ATOM 490 CD ARG A 34 2.660 -2.300 -7.310 1.00 0.00 C ATOM 491 NE ARG A 34 3.005 -3.018 -8.557 1.00 0.00 N ATOM 492 CZ ARG A 34 2.988 -4.352 -8.686 1.00 0.00 C ATOM 493 NH1 ARG A 34 2.644 -5.121 -7.644 1.00 0.00 N ATOM 494 NH2 ARG A 34 3.316 -4.916 -9.857 1.00 0.00 N ATOM 0 H ARG A 34 2.865 -2.840 -2.346 1.00 0.00 H new ATOM 0 HA ARG A 34 1.542 -3.188 -4.966 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.842 -1.110 -4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.238 -1.961 -4.249 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.600 -1.650 -6.626 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.288 -3.355 -6.366 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.772 -2.743 -6.859 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.419 -1.261 -7.533 1.00 0.00 H new ATOM 0 HE ARG A 34 3.273 -2.463 -9.370 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.395 -4.691 -6.753 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.631 -6.136 -7.742 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.578 -4.330 -10.650 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.303 -5.931 -9.955 1.00 0.00 H new TER 508 ARG A 34