USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 hydrogens (6 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 NoAdj-H: A 4 HCS H2 : A 4 HCS N : A 3 ILE C :(H bumps) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0184 X(o=-0.018,f=-0.067) USER MOD Single : A 7 HIS : no HD1:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 15 TYR OH : rot 103:sc= 0.00104 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.269 -1.224 -8.160 1.00 0.00 N ATOM 2 CA PRO A 1 -0.263 -2.055 -7.469 1.00 0.00 C ATOM 3 C PRO A 1 -0.934 -3.144 -6.652 1.00 0.00 C ATOM 4 O PRO A 1 -2.105 -3.028 -6.294 1.00 0.00 O ATOM 5 CB PRO A 1 0.575 -1.169 -6.561 1.00 0.00 C ATOM 6 CG PRO A 1 0.127 0.207 -6.905 1.00 0.00 C ATOM 7 CD PRO A 1 -1.275 0.068 -7.454 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.190 -1.662 -8.129 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.030 -1.102 -9.144 1.00 0.00 H new ATOM 0 HA PRO A 1 0.375 -2.532 -8.213 1.00 0.00 H new ATOM 0 HB2 PRO A 1 0.402 -1.396 -5.509 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.641 -1.301 -6.745 1.00 0.00 H new ATOM 0 HG2 PRO A 1 0.139 0.852 -6.026 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.791 0.660 -7.642 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.017 0.080 -6.655 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -1.520 0.888 -8.129 1.00 0.00 H new ATOM 17 N SER A 2 -0.194 -4.202 -6.373 1.00 0.00 N ATOM 18 CA SER A 2 -0.714 -5.313 -5.600 1.00 0.00 C ATOM 19 C SER A 2 -0.984 -4.894 -4.157 1.00 0.00 C ATOM 20 O SER A 2 -0.057 -4.643 -3.381 1.00 0.00 O ATOM 21 CB SER A 2 0.273 -6.478 -5.636 1.00 0.00 C ATOM 22 OG SER A 2 0.591 -6.828 -6.973 1.00 0.00 O ATOM 0 H SER A 2 0.774 -4.314 -6.673 1.00 0.00 H new ATOM 0 HA SER A 2 -1.658 -5.630 -6.043 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.183 -6.206 -5.100 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.155 -7.339 -5.122 1.00 0.00 H new ATOM 0 HG SER A 2 1.226 -7.575 -6.974 1.00 0.00 H new ATOM 28 N ILE A 3 -2.260 -4.800 -3.813 1.00 0.00 N ATOM 29 CA ILE A 3 -2.667 -4.480 -2.456 1.00 0.00 C ATOM 30 C ILE A 3 -2.481 -5.703 -1.572 1.00 0.00 C ATOM 31 O ILE A 3 -3.335 -6.585 -1.517 1.00 0.00 O ATOM 32 CB ILE A 3 -4.139 -4.031 -2.387 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.407 -2.904 -3.390 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.490 -3.576 -0.972 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.874 -2.565 -3.552 1.00 0.00 C ATOM 0 H ILE A 3 -3.035 -4.942 -4.461 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.045 -3.655 -2.109 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.770 -4.881 -2.647 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.871 -2.011 -3.070 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.001 -3.190 -4.360 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.533 -3.262 -0.939 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.337 -4.401 -0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.850 -2.740 -0.689 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.983 -1.759 -4.278 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.414 -3.444 -3.903 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.282 -2.247 -2.593 1.00 0.00 H new HETATM 47 N HCS A 4 -1.333 -5.765 -0.920 1.00 0.00 N HETATM 48 CA HCS A 4 -1.008 -6.880 -0.044 1.00 0.00 C HETATM 49 CB HCS A 4 0.477 -6.851 0.320 1.00 0.00 C HETATM 50 CG HCS A 4 1.403 -6.747 -0.883 1.00 0.00 C HETATM 51 SD HCS A 4 3.177 -6.805 -0.466 1.00 0.00 S HETATM 52 C HCS A 4 -1.857 -6.833 1.218 1.00 0.00 C HETATM 53 O HCS A 4 -2.527 -7.802 1.571 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.177 -7.560 -1.573 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.195 -5.815 -1.408 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.224 -7.808 -0.573 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.662 -6.006 0.983 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.722 -7.754 0.878 1.00 0.00 H new HETATM 0 H HCS A 4 -0.605 -5.107 -1.199 1.00 0.00 H new ATOM 60 N HIS A 5 -1.823 -5.686 1.884 1.00 0.00 N ATOM 61 CA HIS A 5 -2.556 -5.470 3.131 1.00 0.00 C ATOM 62 C HIS A 5 -2.331 -4.040 3.594 1.00 0.00 C ATOM 63 O HIS A 5 -2.129 -3.766 4.776 1.00 0.00 O ATOM 64 CB HIS A 5 -2.122 -6.472 4.215 1.00 0.00 C ATOM 65 CG HIS A 5 -0.666 -6.440 4.575 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.185 -5.887 5.739 1.00 0.00 N ATOM 67 CD2 HIS A 5 0.410 -6.934 3.926 1.00 0.00 C ATOM 68 CE1 HIS A 5 1.123 -6.045 5.789 1.00 0.00 C ATOM 69 NE2 HIS A 5 1.509 -6.677 4.700 1.00 0.00 N ATOM 0 H HIS A 5 -1.286 -4.875 1.576 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.619 -5.632 2.952 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.706 -6.282 5.116 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.374 -7.478 3.878 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.404 -7.439 2.971 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.769 -5.712 6.588 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.469 -6.933 4.471 1.00 0.00 H new ATOM 78 N VAL A 6 -2.399 -3.133 2.637 1.00 0.00 N ATOM 79 CA VAL A 6 -2.024 -1.744 2.865 1.00 0.00 C ATOM 80 C VAL A 6 -3.244 -0.866 3.153 1.00 0.00 C ATOM 81 O VAL A 6 -4.385 -1.312 3.032 1.00 0.00 O ATOM 82 CB VAL A 6 -1.268 -1.155 1.658 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.009 -0.437 2.115 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.936 -2.228 0.636 1.00 0.00 C ATOM 0 H VAL A 6 -2.712 -3.332 1.687 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.370 -1.747 3.737 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.923 -0.430 1.175 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.511 -0.028 1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.278 0.373 2.793 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.644 -1.141 2.631 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.403 -1.779 -0.202 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.309 -2.990 1.099 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.858 -2.686 0.277 1.00 0.00 H new ATOM 94 N HIS A 7 -2.981 0.380 3.542 1.00 0.00 N ATOM 95 CA HIS A 7 -4.030 1.360 3.821 1.00 0.00 C ATOM 96 C HIS A 7 -4.811 1.722 2.556 1.00 0.00 C ATOM 97 O HIS A 7 -5.993 1.405 2.442 1.00 0.00 O ATOM 98 CB HIS A 7 -3.406 2.617 4.447 1.00 0.00 C ATOM 99 CG HIS A 7 -4.354 3.767 4.645 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.200 3.881 5.728 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.576 4.861 3.882 1.00 0.00 C ATOM 102 CE1 HIS A 7 -5.904 4.993 5.620 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.543 5.605 4.509 1.00 0.00 N ATOM 0 H HIS A 7 -2.035 0.739 3.673 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.736 0.917 4.524 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.977 2.349 5.413 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.583 2.949 3.814 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.084 5.104 2.952 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.648 5.341 6.321 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.922 6.489 4.170 1.00 0.00 H new ATOM 112 N ARG A 8 -4.154 2.400 1.614 1.00 0.00 N ATOM 113 CA ARG A 8 -4.815 2.824 0.387 1.00 0.00 C ATOM 114 C ARG A 8 -5.085 1.631 -0.521 1.00 0.00 C ATOM 115 O ARG A 8 -4.410 0.607 -0.435 1.00 0.00 O ATOM 116 CB ARG A 8 -3.954 3.816 -0.396 1.00 0.00 C ATOM 117 CG ARG A 8 -3.509 5.047 0.366 1.00 0.00 C ATOM 118 CD ARG A 8 -2.833 6.008 -0.589 1.00 0.00 C ATOM 119 NE ARG A 8 -2.440 7.267 0.034 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.038 8.339 -0.650 1.00 0.00 C ATOM 121 NH1 ARG A 8 -2.036 8.325 -1.979 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.652 9.430 -0.006 1.00 0.00 N ATOM 0 H ARG A 8 -3.171 2.664 1.679 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.751 3.298 0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.067 3.294 -0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.512 4.138 -1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.367 5.527 0.837 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.822 4.766 1.165 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.949 5.528 -1.010 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.507 6.218 -1.419 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.475 7.331 1.051 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.343 7.492 -2.481 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.728 9.148 -2.497 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.662 9.451 1.014 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.345 10.250 -0.530 1.00 0.00 H new ATOM 136 N PRO A 9 -6.070 1.762 -1.413 1.00 0.00 N ATOM 137 CA PRO A 9 -6.307 0.811 -2.482 1.00 0.00 C ATOM 138 C PRO A 9 -5.613 1.254 -3.765 1.00 0.00 C ATOM 139 O PRO A 9 -5.765 0.644 -4.824 1.00 0.00 O ATOM 140 CB PRO A 9 -7.824 0.877 -2.636 1.00 0.00 C ATOM 141 CG PRO A 9 -8.181 2.293 -2.297 1.00 0.00 C ATOM 142 CD PRO A 9 -7.058 2.848 -1.447 1.00 0.00 C ATOM 0 HA PRO A 9 -5.928 -0.189 -2.274 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.130 0.624 -3.651 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.321 0.173 -1.968 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.306 2.885 -3.203 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.127 2.332 -1.757 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.639 3.756 -1.882 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.404 3.105 -0.446 1.00 0.00 H new ATOM 150 N ASP A 10 -4.854 2.332 -3.640 1.00 0.00 N ATOM 151 CA ASP A 10 -4.215 2.978 -4.773 1.00 0.00 C ATOM 152 C ASP A 10 -2.712 2.733 -4.774 1.00 0.00 C ATOM 153 O ASP A 10 -2.071 2.733 -5.824 1.00 0.00 O ATOM 154 CB ASP A 10 -4.506 4.483 -4.720 1.00 0.00 C ATOM 155 CG ASP A 10 -3.737 5.280 -5.754 1.00 0.00 C ATOM 156 OD1 ASP A 10 -2.742 5.937 -5.382 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.141 5.267 -6.933 1.00 0.00 O ATOM 0 H ASP A 10 -4.664 2.784 -2.746 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.619 2.554 -5.692 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.574 4.645 -4.868 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.261 4.858 -3.726 1.00 0.00 H new ATOM 162 N TRP A 11 -2.160 2.484 -3.599 1.00 0.00 N ATOM 163 CA TRP A 11 -0.716 2.411 -3.449 1.00 0.00 C ATOM 164 C TRP A 11 -0.270 0.975 -3.147 1.00 0.00 C ATOM 165 O TRP A 11 -1.092 0.125 -2.798 1.00 0.00 O ATOM 166 CB TRP A 11 -0.262 3.420 -2.371 1.00 0.00 C ATOM 167 CG TRP A 11 -0.552 3.059 -0.948 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.207 1.963 -0.472 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.183 3.831 0.193 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.270 2.011 0.890 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.644 3.143 1.324 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.494 5.040 0.368 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.451 3.617 2.611 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.688 5.510 1.649 1.00 0.00 C ATOM 175 CH2 TRP A 11 0.216 4.796 2.755 1.00 0.00 C ATOM 0 H TRP A 11 -2.686 2.330 -2.739 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.232 2.687 -4.386 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.813 3.566 -2.473 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.735 4.379 -2.582 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.616 1.172 -1.083 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.713 1.313 1.487 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.858 5.596 -0.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.816 3.072 3.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.212 6.442 1.801 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.384 5.189 3.747 1.00 0.00 H new ATOM 186 N PRO A 12 1.033 0.676 -3.303 1.00 0.00 N ATOM 187 CA PRO A 12 1.577 -0.665 -3.052 1.00 0.00 C ATOM 188 C PRO A 12 1.767 -0.946 -1.565 1.00 0.00 C ATOM 189 O PRO A 12 1.364 -0.155 -0.717 1.00 0.00 O ATOM 190 CB PRO A 12 2.933 -0.612 -3.748 1.00 0.00 C ATOM 191 CG PRO A 12 3.342 0.811 -3.633 1.00 0.00 C ATOM 192 CD PRO A 12 2.080 1.615 -3.740 1.00 0.00 C ATOM 0 HA PRO A 12 0.914 -1.452 -3.410 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.654 -1.274 -3.268 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.859 -0.923 -4.790 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.844 0.997 -2.683 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.044 1.080 -4.422 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.114 2.501 -3.106 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.909 1.959 -4.760 1.00 0.00 H new ATOM 200 N CYS A 13 2.409 -2.064 -1.253 1.00 0.00 N ATOM 201 CA CYS A 13 2.666 -2.430 0.133 1.00 0.00 C ATOM 202 C CYS A 13 4.035 -1.936 0.579 1.00 0.00 C ATOM 203 O CYS A 13 4.547 -2.335 1.623 1.00 0.00 O ATOM 204 CB CYS A 13 2.568 -3.940 0.312 1.00 0.00 C ATOM 205 SG CYS A 13 3.782 -4.881 -0.669 1.00 0.00 S ATOM 0 H CYS A 13 2.761 -2.732 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 13 1.909 -1.953 0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.703 -4.180 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.564 -4.264 0.037 1.00 0.00 H new ATOM 210 N TRP A 14 4.614 -1.053 -0.218 1.00 0.00 N ATOM 211 CA TRP A 14 5.925 -0.506 0.074 1.00 0.00 C ATOM 212 C TRP A 14 5.953 1.003 -0.144 1.00 0.00 C ATOM 213 O TRP A 14 6.269 1.744 0.781 1.00 0.00 O ATOM 214 CB TRP A 14 6.999 -1.202 -0.770 1.00 0.00 C ATOM 215 CG TRP A 14 6.636 -1.367 -2.213 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.907 -2.377 -2.752 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.988 -0.500 -3.295 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.777 -2.196 -4.104 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.432 -1.046 -4.463 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.716 0.685 -3.383 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.581 -0.443 -5.708 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.863 1.286 -4.613 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.297 0.722 -5.763 1.00 0.00 C ATOM 0 H TRP A 14 4.192 -0.699 -1.077 1.00 0.00 H new ATOM 0 HA TRP A 14 6.143 -0.692 1.126 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.924 -0.630 -0.703 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.200 -2.185 -0.343 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.490 -3.204 -2.196 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.275 -2.816 -4.740 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.158 1.125 -2.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.148 -0.878 -6.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.423 2.206 -4.692 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.428 1.217 -6.714 1.00 0.00 H new ATOM 234 N TYR A 15 5.578 1.425 -1.366 1.00 0.00 N ATOM 235 CA TYR A 15 5.574 2.837 -1.824 1.00 0.00 C ATOM 236 C TYR A 15 6.896 3.564 -1.549 1.00 0.00 C ATOM 237 O TYR A 15 7.633 3.864 -2.489 1.00 0.00 O ATOM 238 CB TYR A 15 4.342 3.634 -1.324 1.00 0.00 C ATOM 239 CG TYR A 15 3.875 3.310 0.079 1.00 0.00 C ATOM 240 CD1 TYR A 15 4.185 4.126 1.160 1.00 0.00 C ATOM 241 CD2 TYR A 15 3.127 2.168 0.312 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.764 3.802 2.437 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.704 1.841 1.577 1.00 0.00 C ATOM 244 CZ TYR A 15 3.022 2.657 2.640 1.00 0.00 C ATOM 245 OH TYR A 15 2.602 2.328 3.909 1.00 0.00 O ATOM 0 H TYR A 15 5.259 0.778 -2.087 1.00 0.00 H new ATOM 0 HA TYR A 15 5.480 2.787 -2.909 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.576 4.697 -1.373 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.515 3.458 -2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.762 5.025 1.001 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.872 1.523 -0.516 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.015 4.442 3.270 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.123 0.945 1.738 1.00 0.00 H new ATOM 0 HH TYR A 15 1.654 2.554 4.008 1.00 0.00 H new ATOM 255 N ARG A 16 7.195 3.844 -0.284 1.00 0.00 N ATOM 256 CA ARG A 16 8.499 4.381 0.108 1.00 0.00 C ATOM 257 C ARG A 16 8.771 5.731 -0.551 1.00 0.00 C ATOM 258 O ARG A 16 7.878 6.579 -0.639 1.00 0.00 O ATOM 259 CB ARG A 16 9.595 3.373 -0.259 1.00 0.00 C ATOM 260 CG ARG A 16 9.409 2.021 0.409 1.00 0.00 C ATOM 261 CD ARG A 16 10.273 0.949 -0.232 1.00 0.00 C ATOM 262 NE ARG A 16 10.144 -0.338 0.444 1.00 0.00 N ATOM 263 CZ ARG A 16 10.766 -1.455 0.062 1.00 0.00 C ATOM 264 NH1 ARG A 16 11.576 -1.448 -0.990 1.00 0.00 N ATOM 265 NH2 ARG A 16 10.568 -2.579 0.735 1.00 0.00 N ATOM 0 H ARG A 16 6.549 3.708 0.493 1.00 0.00 H new ATOM 0 HA ARG A 16 8.497 4.542 1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.609 3.238 -1.341 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.565 3.781 0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.657 2.102 1.467 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.361 1.727 0.348 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.993 0.837 -1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.316 1.265 -0.213 1.00 0.00 H new ATOM 0 HE ARG A 16 9.538 -0.387 1.263 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.726 -0.585 -1.512 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.048 -2.306 -1.276 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.943 -2.588 1.541 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.041 -3.436 0.447 1.00 0.00 H new TER 279 ARG A 16