USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 136 hydrogens (2 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 ILE N :NH3+ -149:sc= -1.29 (180deg=-2.2!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -13.868 -12.125 -2.526 1.00 0.00 N ATOM 2 CA ILE A 1 -14.068 -11.703 -1.110 1.00 0.00 C ATOM 3 C ILE A 1 -13.271 -10.427 -0.820 1.00 0.00 C ATOM 4 O ILE A 1 -12.137 -10.284 -1.233 1.00 0.00 O ATOM 5 CB ILE A 1 -13.544 -12.868 -0.268 1.00 0.00 C ATOM 6 CG1 ILE A 1 -12.016 -12.920 -0.358 1.00 0.00 C ATOM 7 CG2 ILE A 1 -14.128 -14.180 -0.797 1.00 0.00 C ATOM 8 CD1 ILE A 1 -11.488 -13.995 0.593 1.00 0.00 C ATOM 0 H1 ILE A 1 -14.726 -12.602 -2.871 1.00 0.00 H new ATOM 0 H2 ILE A 1 -13.677 -11.289 -3.114 1.00 0.00 H new ATOM 0 H3 ILE A 1 -13.062 -12.779 -2.583 1.00 0.00 H new ATOM 0 HA ILE A 1 -15.112 -11.481 -0.890 1.00 0.00 H new ATOM 0 HB ILE A 1 -13.842 -12.727 0.771 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -11.708 -13.140 -1.380 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -11.592 -11.950 -0.099 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -13.756 -15.011 -0.198 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -15.216 -14.146 -0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -13.829 -14.319 -1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -10.400 -14.034 0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -11.784 -13.755 1.614 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -11.902 -14.964 0.313 1.00 0.00 H new ATOM 22 N LEU A 2 -13.856 -9.497 -0.115 1.00 0.00 N ATOM 23 CA LEU A 2 -13.135 -8.231 0.200 1.00 0.00 C ATOM 24 C LEU A 2 -12.532 -7.637 -1.077 1.00 0.00 C ATOM 25 O LEU A 2 -11.328 -7.614 -1.244 1.00 0.00 O ATOM 26 CB LEU A 2 -12.034 -8.636 1.178 1.00 0.00 C ATOM 27 CG LEU A 2 -12.559 -8.518 2.610 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.758 -9.918 3.198 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.548 -7.744 3.461 1.00 0.00 C ATOM 0 H LEU A 2 -14.804 -9.560 0.257 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.794 -7.472 0.622 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.714 -9.659 0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.161 -7.997 1.045 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.512 -7.988 2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.132 -9.834 4.218 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.477 -10.468 2.592 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.806 -10.449 3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.921 -7.659 4.482 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.595 -8.274 3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.407 -6.748 3.042 1.00 0.00 H new ATOM 41 N PRO A 3 -13.399 -7.178 -1.936 1.00 0.00 N ATOM 42 CA PRO A 3 -12.963 -6.576 -3.218 1.00 0.00 C ATOM 43 C PRO A 3 -12.440 -5.150 -3.001 1.00 0.00 C ATOM 44 O PRO A 3 -12.160 -4.434 -3.942 1.00 0.00 O ATOM 45 CB PRO A 3 -14.240 -6.559 -4.053 1.00 0.00 C ATOM 46 CG PRO A 3 -15.361 -6.544 -3.063 1.00 0.00 C ATOM 47 CD PRO A 3 -14.859 -7.183 -1.791 1.00 0.00 C ATOM 0 HA PRO A 3 -12.149 -7.126 -3.691 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -14.275 -5.682 -4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -14.298 -7.435 -4.700 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -15.690 -5.522 -2.874 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -16.221 -7.089 -3.451 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -15.174 -6.620 -0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -15.244 -8.196 -1.676 1.00 0.00 H new ATOM 55 N TRP A 4 -12.310 -4.729 -1.772 1.00 0.00 N ATOM 56 CA TRP A 4 -11.811 -3.350 -1.506 1.00 0.00 C ATOM 57 C TRP A 4 -10.432 -3.393 -0.842 1.00 0.00 C ATOM 58 O TRP A 4 -9.936 -2.394 -0.358 1.00 0.00 O ATOM 59 CB TRP A 4 -12.833 -2.687 -0.579 1.00 0.00 C ATOM 60 CG TRP A 4 -13.589 -3.706 0.188 1.00 0.00 C ATOM 61 CD1 TRP A 4 -13.056 -4.530 1.098 1.00 0.00 C ATOM 62 CD2 TRP A 4 -14.992 -4.029 0.099 1.00 0.00 C ATOM 63 NE1 TRP A 4 -14.058 -5.344 1.605 1.00 0.00 N ATOM 64 CE2 TRP A 4 -15.279 -5.067 1.013 1.00 0.00 C ATOM 65 CE3 TRP A 4 -16.031 -3.514 -0.678 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -16.569 -5.579 1.150 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -17.334 -4.022 -0.550 1.00 0.00 C ATOM 68 CH2 TRP A 4 -17.602 -5.055 0.364 1.00 0.00 C ATOM 0 H TRP A 4 -12.528 -5.280 -0.942 1.00 0.00 H new ATOM 0 HA TRP A 4 -11.701 -2.789 -2.434 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -12.323 -2.013 0.109 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -13.523 -2.081 -1.166 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -12.016 -4.557 1.390 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -13.914 -6.055 2.322 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -15.832 -2.720 -1.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -16.769 -6.372 1.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -18.132 -3.618 -1.155 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -18.605 -5.445 0.460 1.00 0.00 H new ATOM 79 N LYS A 5 -9.804 -4.538 -0.820 1.00 0.00 N ATOM 80 CA LYS A 5 -8.457 -4.635 -0.190 1.00 0.00 C ATOM 81 C LYS A 5 -7.492 -3.658 -0.866 1.00 0.00 C ATOM 82 O LYS A 5 -7.412 -3.587 -2.077 1.00 0.00 O ATOM 83 CB LYS A 5 -8.009 -6.078 -0.428 1.00 0.00 C ATOM 84 CG LYS A 5 -7.943 -6.817 0.909 1.00 0.00 C ATOM 85 CD LYS A 5 -6.824 -6.220 1.766 1.00 0.00 C ATOM 86 CE LYS A 5 -5.605 -7.148 1.739 1.00 0.00 C ATOM 87 NZ LYS A 5 -4.604 -6.501 2.637 1.00 0.00 N ATOM 0 H LYS A 5 -10.165 -5.408 -1.210 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.477 -4.385 0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.705 -6.580 -1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.033 -6.092 -0.912 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.897 -6.736 1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.761 -7.879 0.742 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.551 -5.234 1.390 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.169 -6.086 2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.862 -8.147 2.091 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.215 -7.257 0.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.741 -7.080 2.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.373 -5.554 2.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.000 -6.417 3.595 1.00 0.00 H new ATOM 101 N TRP A 6 -6.761 -2.901 -0.094 1.00 0.00 N ATOM 102 CA TRP A 6 -5.806 -1.926 -0.692 1.00 0.00 C ATOM 103 C TRP A 6 -4.376 -2.473 -0.620 1.00 0.00 C ATOM 104 O TRP A 6 -3.953 -2.976 0.402 1.00 0.00 O ATOM 105 CB TRP A 6 -5.946 -0.672 0.162 1.00 0.00 C ATOM 106 CG TRP A 6 -6.591 0.403 -0.637 1.00 0.00 C ATOM 107 CD1 TRP A 6 -7.912 0.507 -0.884 1.00 0.00 C ATOM 108 CD2 TRP A 6 -5.960 1.522 -1.294 1.00 0.00 C ATOM 109 NE1 TRP A 6 -8.132 1.633 -1.660 1.00 0.00 N ATOM 110 CE2 TRP A 6 -6.953 2.295 -1.938 1.00 0.00 C ATOM 111 CE3 TRP A 6 -4.631 1.933 -1.385 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -6.626 3.447 -2.657 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -4.290 3.089 -2.103 1.00 0.00 C ATOM 114 CH2 TRP A 6 -5.287 3.847 -2.740 1.00 0.00 C ATOM 0 H TRP A 6 -6.784 -2.916 0.926 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.015 -1.730 -1.744 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.542 -0.888 1.049 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.966 -0.344 0.509 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.673 -0.175 -0.535 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -9.050 1.935 -1.985 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.858 1.357 -0.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.399 4.023 -3.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.257 3.398 -2.166 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.021 4.736 -3.292 1.00 0.00 H new ATOM 125 N PRO A 7 -3.681 -2.358 -1.720 1.00 0.00 N ATOM 126 CA PRO A 7 -2.287 -2.850 -1.795 1.00 0.00 C ATOM 127 C PRO A 7 -1.313 -1.823 -1.202 1.00 0.00 C ATOM 128 O PRO A 7 -1.423 -0.636 -1.439 1.00 0.00 O ATOM 129 CB PRO A 7 -2.050 -3.007 -3.291 1.00 0.00 C ATOM 130 CG PRO A 7 -3.004 -2.058 -3.953 1.00 0.00 C ATOM 131 CD PRO A 7 -4.127 -1.772 -2.984 1.00 0.00 C ATOM 0 HA PRO A 7 -2.132 -3.772 -1.235 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.018 -2.771 -3.551 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.232 -4.033 -3.611 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.494 -1.135 -4.228 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.396 -2.492 -4.873 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.302 -0.701 -2.885 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.063 -2.218 -3.319 1.00 0.00 H new ATOM 139 N TRP A 8 -0.357 -2.278 -0.440 1.00 0.00 N ATOM 140 CA TRP A 8 0.637 -1.341 0.163 1.00 0.00 C ATOM 141 C TRP A 8 1.618 -2.126 1.040 1.00 0.00 C ATOM 142 O TRP A 8 1.335 -2.431 2.181 1.00 0.00 O ATOM 143 CB TRP A 8 -0.181 -0.371 1.021 1.00 0.00 C ATOM 144 CG TRP A 8 0.483 0.969 1.089 1.00 0.00 C ATOM 145 CD1 TRP A 8 1.144 1.602 0.085 1.00 0.00 C ATOM 146 CD2 TRP A 8 0.538 1.853 2.231 1.00 0.00 C ATOM 147 NE1 TRP A 8 1.611 2.818 0.560 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.260 3.015 1.881 1.00 0.00 C ATOM 149 CE3 TRP A 8 0.035 1.743 3.526 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.474 4.043 2.802 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.242 2.770 4.461 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.963 3.919 4.099 1.00 0.00 C ATOM 0 H TRP A 8 -0.220 -3.262 -0.207 1.00 0.00 H new ATOM 0 HA TRP A 8 1.218 -0.815 -0.594 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.182 -0.265 0.603 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.296 -0.776 2.026 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.283 1.221 -0.916 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.147 3.484 0.003 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.518 0.861 3.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.028 4.925 2.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.154 2.676 5.461 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.123 4.706 4.821 1.00 0.00 H new ATOM 163 N TRP A 9 2.764 -2.459 0.515 1.00 0.00 N ATOM 164 CA TRP A 9 3.752 -3.224 1.320 1.00 0.00 C ATOM 165 C TRP A 9 5.043 -2.418 1.472 1.00 0.00 C ATOM 166 O TRP A 9 6.031 -2.701 0.823 1.00 0.00 O ATOM 167 CB TRP A 9 4.005 -4.503 0.523 1.00 0.00 C ATOM 168 CG TRP A 9 4.076 -5.676 1.446 1.00 0.00 C ATOM 169 CD1 TRP A 9 3.850 -6.964 1.095 1.00 0.00 C ATOM 170 CD2 TRP A 9 4.392 -5.689 2.862 1.00 0.00 C ATOM 171 NE1 TRP A 9 4.005 -7.763 2.215 1.00 0.00 N ATOM 172 CE2 TRP A 9 4.342 -7.022 3.329 1.00 0.00 C ATOM 173 CE3 TRP A 9 4.714 -4.677 3.771 1.00 0.00 C ATOM 174 CZ2 TRP A 9 4.602 -7.338 4.664 1.00 0.00 C ATOM 175 CZ3 TRP A 9 4.979 -4.985 5.116 1.00 0.00 C ATOM 176 CH2 TRP A 9 4.923 -6.315 5.563 1.00 0.00 C ATOM 0 H TRP A 9 3.058 -2.234 -0.436 1.00 0.00 H new ATOM 0 HA TRP A 9 3.392 -3.438 2.326 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.208 -4.651 -0.205 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.936 -4.414 -0.037 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.592 -7.311 0.105 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.885 -8.776 2.216 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.759 -3.651 3.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.556 -8.363 5.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.227 -4.195 5.809 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.127 -6.548 6.598 1.00 0.00 H new ATOM 187 N PRO A 10 4.989 -1.438 2.329 1.00 0.00 N ATOM 188 CA PRO A 10 6.168 -0.574 2.571 1.00 0.00 C ATOM 189 C PRO A 10 7.211 -1.320 3.411 1.00 0.00 C ATOM 190 O PRO A 10 6.875 -2.010 4.353 1.00 0.00 O ATOM 191 CB PRO A 10 5.596 0.605 3.346 1.00 0.00 C ATOM 192 CG PRO A 10 4.363 0.076 4.009 1.00 0.00 C ATOM 193 CD PRO A 10 3.838 -1.042 3.144 1.00 0.00 C ATOM 0 HA PRO A 10 6.672 -0.271 1.653 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.310 0.977 4.081 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.360 1.436 2.681 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.590 -0.287 5.011 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.616 0.863 4.117 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.472 -1.873 3.747 1.00 0.00 H new ATOM 0 HD3 PRO A 10 3.007 -0.708 2.523 1.00 0.00 H new ATOM 201 N TRP A 11 8.468 -1.193 3.061 1.00 0.00 N ATOM 202 CA TRP A 11 9.557 -1.898 3.825 1.00 0.00 C ATOM 203 C TRP A 11 9.189 -2.037 5.299 1.00 0.00 C ATOM 204 O TRP A 11 9.010 -3.124 5.812 1.00 0.00 O ATOM 205 CB TRP A 11 10.845 -1.065 3.689 1.00 0.00 C ATOM 206 CG TRP A 11 10.600 0.194 2.945 1.00 0.00 C ATOM 207 CD1 TRP A 11 9.861 1.229 3.374 1.00 0.00 C ATOM 208 CD2 TRP A 11 11.071 0.535 1.634 1.00 0.00 C ATOM 209 NE1 TRP A 11 9.870 2.215 2.398 1.00 0.00 N ATOM 210 CE2 TRP A 11 10.610 1.824 1.298 1.00 0.00 C ATOM 211 CE3 TRP A 11 11.857 -0.158 0.726 1.00 0.00 C ATOM 212 CZ2 TRP A 11 10.931 2.410 0.073 1.00 0.00 C ATOM 213 CZ3 TRP A 11 12.189 0.414 -0.511 1.00 0.00 C ATOM 214 CH2 TRP A 11 11.726 1.701 -0.838 1.00 0.00 C ATOM 0 H TRP A 11 8.793 -0.629 2.275 1.00 0.00 H new ATOM 0 HA TRP A 11 9.697 -2.900 3.421 1.00 0.00 H new ATOM 0 HB2 TRP A 11 11.236 -0.834 4.680 1.00 0.00 H new ATOM 0 HB3 TRP A 11 11.606 -1.651 3.174 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.345 1.285 4.321 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.392 3.112 2.481 1.00 0.00 H new ATOM 0 HE3 TRP A 11 12.216 -1.146 0.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.571 3.399 -0.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 12.800 -0.134 -1.213 1.00 0.00 H new ATOM 0 HH2 TRP A 11 11.983 2.142 -1.790 1.00 0.00 H new ATOM 225 N ARG A 12 9.078 -0.939 5.978 1.00 0.00 N ATOM 226 CA ARG A 12 8.725 -0.972 7.415 1.00 0.00 C ATOM 227 C ARG A 12 7.282 -1.452 7.598 1.00 0.00 C ATOM 228 O ARG A 12 6.455 -1.307 6.718 1.00 0.00 O ATOM 229 CB ARG A 12 8.872 0.479 7.863 1.00 0.00 C ATOM 230 CG ARG A 12 7.985 1.374 6.996 1.00 0.00 C ATOM 231 CD ARG A 12 7.264 2.391 7.883 1.00 0.00 C ATOM 232 NE ARG A 12 6.201 1.612 8.579 1.00 0.00 N ATOM 233 CZ ARG A 12 5.553 2.144 9.580 1.00 0.00 C ATOM 234 NH1 ARG A 12 6.132 2.259 10.742 1.00 0.00 N ATOM 235 NH2 ARG A 12 4.326 2.559 9.416 1.00 0.00 N ATOM 0 H ARG A 12 9.219 -0.005 5.592 1.00 0.00 H new ATOM 0 HA ARG A 12 9.352 -1.653 7.991 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.591 0.577 8.912 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.913 0.792 7.781 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.590 1.890 6.250 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.258 0.769 6.454 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.949 2.848 8.597 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.836 3.199 7.289 1.00 0.00 H new ATOM 0 HE ARG A 12 5.980 0.664 8.274 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.090 1.934 10.869 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.627 2.674 11.525 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.874 2.468 8.506 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.819 2.975 10.198 1.00 0.00 H new ATOM 249 N ARG A 13 6.974 -2.021 8.729 1.00 0.00 N ATOM 250 CA ARG A 13 5.590 -2.507 8.967 1.00 0.00 C ATOM 251 C ARG A 13 4.766 -1.405 9.648 1.00 0.00 C ATOM 252 O ARG A 13 5.000 -1.066 10.791 1.00 0.00 O ATOM 253 CB ARG A 13 5.761 -3.725 9.885 1.00 0.00 C ATOM 254 CG ARG A 13 4.505 -3.926 10.732 1.00 0.00 C ATOM 255 CD ARG A 13 4.408 -5.388 11.172 1.00 0.00 C ATOM 256 NE ARG A 13 3.550 -6.042 10.146 1.00 0.00 N ATOM 257 CZ ARG A 13 2.672 -6.937 10.504 1.00 0.00 C ATOM 258 NH1 ARG A 13 2.877 -7.665 11.567 1.00 0.00 N ATOM 259 NH2 ARG A 13 1.587 -7.107 9.798 1.00 0.00 N ATOM 0 H ARG A 13 7.624 -2.170 9.501 1.00 0.00 H new ATOM 0 HA ARG A 13 5.063 -2.769 8.049 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.952 -4.616 9.287 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.627 -3.583 10.532 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.536 -3.275 11.605 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.620 -3.649 10.159 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.393 -5.853 11.218 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.969 -5.473 12.166 1.00 0.00 H new ATOM 0 HE ARG A 13 3.649 -5.790 9.163 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.725 -7.534 12.119 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.189 -8.365 11.846 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.426 -6.540 8.966 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.901 -7.807 10.079 1.00 0.00 H new HETATM 273 N NH2 A 14 3.806 -0.824 8.981 1.00 0.00 N TER 276 NH2 A 14