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= -0.04 X(o=-0.04,f=-0.18) USER MOD Single : A 7 HIS : no HD1:sc= -0.862 K(o=-0.86,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.045 -0.841 -8.164 1.00 0.00 N ATOM 2 CA PRO A 1 -0.015 -1.691 -7.536 1.00 0.00 C ATOM 3 C PRO A 1 -0.660 -2.890 -6.859 1.00 0.00 C ATOM 4 O PRO A 1 -1.887 -2.999 -6.818 1.00 0.00 O ATOM 5 CB PRO A 1 0.758 -0.870 -6.520 1.00 0.00 C ATOM 6 CG PRO A 1 0.291 0.519 -6.766 1.00 0.00 C ATOM 7 CD PRO A 1 -1.085 0.404 -7.376 1.00 0.00 C ATOM 0 H2 PRO A 1 -1.953 -1.305 -8.159 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.814 -0.648 -9.139 1.00 0.00 H new ATOM 0 HA PRO A 1 0.667 -2.057 -8.303 1.00 0.00 H new ATOM 0 HB2 PRO A 1 0.545 -1.190 -5.500 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.834 -0.963 -6.665 1.00 0.00 H new ATOM 0 HG2 PRO A 1 0.258 1.088 -5.837 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.971 1.044 -7.437 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -1.856 0.361 -6.607 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -1.311 1.264 -8.006 1.00 0.00 H new ATOM 17 N SER A 2 0.166 -3.787 -6.336 1.00 0.00 N ATOM 18 CA SER A 2 -0.325 -4.959 -5.637 1.00 0.00 C ATOM 19 C SER A 2 -0.694 -4.621 -4.194 1.00 0.00 C ATOM 20 O SER A 2 0.167 -4.262 -3.383 1.00 0.00 O ATOM 21 CB SER A 2 0.734 -6.060 -5.670 1.00 0.00 C ATOM 22 OG SER A 2 1.049 -6.409 -7.007 1.00 0.00 O ATOM 0 H SER A 2 1.183 -3.721 -6.385 1.00 0.00 H new ATOM 0 HA SER A 2 -1.226 -5.311 -6.140 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.633 -5.723 -5.155 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.371 -6.938 -5.135 1.00 0.00 H new ATOM 0 HG SER A 2 1.730 -7.114 -7.009 1.00 0.00 H new ATOM 28 N ILE A 3 -1.978 -4.723 -3.890 1.00 0.00 N ATOM 29 CA ILE A 3 -2.470 -4.489 -2.543 1.00 0.00 C ATOM 30 C ILE A 3 -2.307 -5.748 -1.706 1.00 0.00 C ATOM 31 O ILE A 3 -3.072 -6.703 -1.838 1.00 0.00 O ATOM 32 CB ILE A 3 -3.956 -4.076 -2.541 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.187 -2.929 -3.518 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.398 -3.672 -1.140 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.646 -2.588 -3.705 1.00 0.00 C ATOM 0 H ILE A 3 -2.703 -4.968 -4.564 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.885 -3.673 -2.119 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.552 -4.932 -2.858 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.657 -2.045 -3.162 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.756 -3.191 -4.484 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.449 -3.384 -1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.264 -4.513 -0.460 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.797 -2.830 -0.798 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.739 -1.764 -4.412 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.177 -3.459 -4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.077 -2.295 -2.748 1.00 0.00 H new HETATM 47 N HCS A 4 -1.284 -5.751 -0.873 1.00 0.00 N HETATM 48 CA HCS A 4 -1.008 -6.887 -0.010 1.00 0.00 C HETATM 49 CB HCS A 4 0.434 -6.818 0.501 1.00 0.00 C HETATM 50 CG HCS A 4 1.470 -6.721 -0.615 1.00 0.00 C HETATM 51 SD HCS A 4 3.205 -6.768 -0.053 1.00 0.00 S HETATM 52 C HCS A 4 -1.994 -6.921 1.154 1.00 0.00 C HETATM 53 O HCS A 4 -2.655 -7.928 1.391 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.307 -7.540 -1.315 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.306 -5.794 -1.165 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.128 -7.806 -0.584 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.537 -5.955 1.158 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.641 -7.703 1.102 1.00 0.00 H new HETATM 0 H HCS A 4 -0.557 -5.059 -1.053 1.00 0.00 H new ATOM 60 N HIS A 5 -2.085 -5.797 1.862 1.00 0.00 N ATOM 61 CA HIS A 5 -3.008 -5.626 2.990 1.00 0.00 C ATOM 62 C HIS A 5 -2.816 -4.226 3.558 1.00 0.00 C ATOM 63 O HIS A 5 -2.790 -4.010 4.768 1.00 0.00 O ATOM 64 CB HIS A 5 -2.795 -6.704 4.072 1.00 0.00 C ATOM 65 CG HIS A 5 -1.445 -6.698 4.725 1.00 0.00 C ATOM 66 ND1 HIS A 5 -1.226 -6.233 5.999 1.00 0.00 N ATOM 67 CD2 HIS A 5 -0.249 -7.127 4.270 1.00 0.00 C ATOM 68 CE1 HIS A 5 0.050 -6.373 6.300 1.00 0.00 C ATOM 69 NE2 HIS A 5 0.668 -6.914 5.265 1.00 0.00 N ATOM 0 H HIS A 5 -1.518 -4.971 1.670 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.033 -5.745 2.639 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.554 -6.576 4.844 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.959 -7.684 3.623 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.051 -7.559 3.300 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.512 -6.093 7.235 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.662 -7.136 5.215 1.00 0.00 H new ATOM 78 N VAL A 6 -2.716 -3.278 2.643 1.00 0.00 N ATOM 79 CA VAL A 6 -2.310 -1.919 2.968 1.00 0.00 C ATOM 80 C VAL A 6 -3.521 -1.020 3.204 1.00 0.00 C ATOM 81 O VAL A 6 -4.660 -1.433 2.994 1.00 0.00 O ATOM 82 CB VAL A 6 -1.455 -1.306 1.839 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.250 -0.577 2.411 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.014 -2.365 0.838 1.00 0.00 C ATOM 0 H VAL A 6 -2.914 -3.427 1.653 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.718 -1.979 3.882 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.077 -0.584 1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.339 -0.153 1.597 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.588 0.223 3.070 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.365 -1.278 2.976 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.414 -1.899 0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.420 -3.123 1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.892 -2.832 0.392 1.00 0.00 H new ATOM 94 N HIS A 7 -3.258 0.205 3.643 1.00 0.00 N ATOM 95 CA HIS A 7 -4.304 1.191 3.885 1.00 0.00 C ATOM 96 C HIS A 7 -5.003 1.603 2.583 1.00 0.00 C ATOM 97 O HIS A 7 -6.166 1.274 2.376 1.00 0.00 O ATOM 98 CB HIS A 7 -3.709 2.411 4.598 1.00 0.00 C ATOM 99 CG HIS A 7 -4.675 3.531 4.839 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.548 3.567 5.901 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.869 4.676 4.153 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.240 4.691 5.855 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.847 5.384 4.805 1.00 0.00 N ATOM 0 H HIS A 7 -2.316 0.542 3.841 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.061 0.739 4.525 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.300 2.090 5.556 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.876 2.790 4.006 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.350 4.980 3.256 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.001 4.992 6.560 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.210 6.295 4.524 1.00 0.00 H new ATOM 112 N ARG A 8 -4.302 2.326 1.707 1.00 0.00 N ATOM 113 CA ARG A 8 -4.903 2.780 0.457 1.00 0.00 C ATOM 114 C ARG A 8 -5.053 1.627 -0.519 1.00 0.00 C ATOM 115 O ARG A 8 -4.290 0.663 -0.477 1.00 0.00 O ATOM 116 CB ARG A 8 -4.065 3.874 -0.205 1.00 0.00 C ATOM 117 CG ARG A 8 -3.667 4.984 0.738 1.00 0.00 C ATOM 118 CD ARG A 8 -3.321 6.258 -0.005 1.00 0.00 C ATOM 119 NE ARG A 8 -2.275 6.071 -1.012 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.314 6.612 -2.231 1.00 0.00 C ATOM 121 NH1 ARG A 8 -3.362 7.330 -2.609 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.301 6.443 -3.067 1.00 0.00 N ATOM 0 H ARG A 8 -3.330 2.606 1.840 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.884 3.184 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.165 3.426 -0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.628 4.299 -1.036 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.483 5.179 1.434 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.810 4.666 1.332 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.218 6.644 -0.489 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.996 7.012 0.712 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.470 5.494 -0.768 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.142 7.471 -1.967 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.388 7.742 -3.542 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.488 5.898 -2.780 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.334 6.858 -3.998 1.00 0.00 H new ATOM 136 N PRO A 9 -6.040 1.721 -1.415 1.00 0.00 N ATOM 137 CA PRO A 9 -6.227 0.767 -2.491 1.00 0.00 C ATOM 138 C PRO A 9 -5.491 1.213 -3.755 1.00 0.00 C ATOM 139 O PRO A 9 -5.483 0.519 -4.771 1.00 0.00 O ATOM 140 CB PRO A 9 -7.740 0.800 -2.692 1.00 0.00 C ATOM 141 CG PRO A 9 -8.156 2.193 -2.322 1.00 0.00 C ATOM 142 CD PRO A 9 -7.069 2.772 -1.444 1.00 0.00 C ATOM 0 HA PRO A 9 -5.837 -0.227 -2.270 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.005 0.571 -3.724 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.237 0.061 -2.064 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.293 2.803 -3.215 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.110 2.181 -1.795 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.678 3.703 -1.854 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.440 2.995 -0.444 1.00 0.00 H new ATOM 150 N ASP A 10 -4.886 2.393 -3.666 1.00 0.00 N ATOM 151 CA ASP A 10 -4.175 2.997 -4.782 1.00 0.00 C ATOM 152 C ASP A 10 -2.680 2.748 -4.681 1.00 0.00 C ATOM 153 O ASP A 10 -1.955 2.882 -5.664 1.00 0.00 O ATOM 154 CB ASP A 10 -4.407 4.510 -4.800 1.00 0.00 C ATOM 155 CG ASP A 10 -5.874 4.890 -4.768 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.419 5.058 -3.657 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.478 5.040 -5.848 1.00 0.00 O ATOM 0 H ASP A 10 -4.876 2.956 -2.816 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.557 2.542 -5.696 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.904 4.958 -3.944 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.949 4.931 -5.695 1.00 0.00 H new ATOM 162 N TRP A 11 -2.213 2.395 -3.493 1.00 0.00 N ATOM 163 CA TRP A 11 -0.783 2.292 -3.263 1.00 0.00 C ATOM 164 C TRP A 11 -0.360 0.847 -2.968 1.00 0.00 C ATOM 165 O TRP A 11 -1.203 -0.010 -2.696 1.00 0.00 O ATOM 166 CB TRP A 11 -0.365 3.279 -2.152 1.00 0.00 C ATOM 167 CG TRP A 11 -0.705 2.902 -0.740 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.355 1.793 -0.294 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.403 3.678 0.424 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.471 1.831 1.066 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.887 2.972 1.533 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.237 4.901 0.631 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.753 3.447 2.833 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.371 5.371 1.920 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.120 4.642 3.006 1.00 0.00 C ATOM 0 H TRP A 11 -2.795 2.178 -2.684 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.253 2.572 -4.174 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.714 3.421 -2.214 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.826 4.243 -2.365 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.725 0.998 -0.924 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.922 1.120 1.641 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.620 5.469 -0.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.136 2.890 3.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.863 6.317 2.093 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.005 5.034 4.005 1.00 0.00 H new ATOM 186 N PRO A 12 0.950 0.552 -3.054 1.00 0.00 N ATOM 187 CA PRO A 12 1.488 -0.781 -2.767 1.00 0.00 C ATOM 188 C PRO A 12 1.665 -1.025 -1.272 1.00 0.00 C ATOM 189 O PRO A 12 1.149 -0.279 -0.448 1.00 0.00 O ATOM 190 CB PRO A 12 2.848 -0.742 -3.454 1.00 0.00 C ATOM 191 CG PRO A 12 3.271 0.674 -3.313 1.00 0.00 C ATOM 192 CD PRO A 12 2.017 1.491 -3.455 1.00 0.00 C ATOM 0 HA PRO A 12 0.828 -1.578 -3.110 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.556 -1.421 -2.979 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.777 -1.037 -4.501 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.743 0.847 -2.346 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.001 0.942 -4.077 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.037 2.373 -2.815 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.880 1.842 -4.478 1.00 0.00 H new ATOM 200 N CYS A 13 2.411 -2.065 -0.927 1.00 0.00 N ATOM 201 CA CYS A 13 2.647 -2.394 0.473 1.00 0.00 C ATOM 202 C CYS A 13 3.991 -1.851 0.957 1.00 0.00 C ATOM 203 O CYS A 13 4.473 -2.212 2.027 1.00 0.00 O ATOM 204 CB CYS A 13 2.577 -3.906 0.675 1.00 0.00 C ATOM 205 SG CYS A 13 3.822 -4.847 -0.262 1.00 0.00 S ATOM 0 H CYS A 13 2.861 -2.693 -1.593 1.00 0.00 H new ATOM 0 HA CYS A 13 1.867 -1.919 1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.697 -4.125 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.585 -4.253 0.388 1.00 0.00 H new ATOM 210 N TRP A 14 4.580 -0.960 0.171 1.00 0.00 N ATOM 211 CA TRP A 14 5.901 -0.423 0.482 1.00 0.00 C ATOM 212 C TRP A 14 5.953 1.091 0.251 1.00 0.00 C ATOM 213 O TRP A 14 6.386 1.829 1.131 1.00 0.00 O ATOM 214 CB TRP A 14 6.972 -1.151 -0.346 1.00 0.00 C ATOM 215 CG TRP A 14 6.632 -1.266 -1.798 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.913 -2.259 -2.381 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.986 -0.358 -2.841 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.792 -2.027 -3.726 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.445 -0.863 -4.034 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.707 0.837 -2.879 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.601 -0.212 -5.254 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.859 1.483 -4.084 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.308 0.959 -5.259 1.00 0.00 C ATOM 0 H TRP A 14 4.166 -0.593 -0.686 1.00 0.00 H new ATOM 0 HA TRP A 14 6.105 -0.594 1.539 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.920 -0.622 -0.244 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.119 -2.150 0.064 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.497 -3.109 -1.860 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.297 -2.623 -4.389 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.138 1.247 -1.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.180 -0.616 -6.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.412 2.410 -4.124 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.444 1.490 -6.189 1.00 0.00 H new ATOM 234 N TYR A 15 5.475 1.523 -0.931 1.00 0.00 N ATOM 235 CA TYR A 15 5.417 2.945 -1.346 1.00 0.00 C ATOM 236 C TYR A 15 6.622 3.764 -0.883 1.00 0.00 C ATOM 237 O TYR A 15 6.617 4.385 0.183 1.00 0.00 O ATOM 238 CB TYR A 15 4.105 3.616 -0.917 1.00 0.00 C ATOM 239 CG TYR A 15 3.651 3.230 0.467 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.968 3.994 1.583 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.928 2.068 0.650 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.568 3.604 2.845 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.524 1.673 1.895 1.00 0.00 C ATOM 244 CZ TYR A 15 2.843 2.438 2.997 1.00 0.00 C ATOM 245 OH TYR A 15 2.432 2.044 4.251 1.00 0.00 O ATOM 0 H TYR A 15 5.111 0.886 -1.640 1.00 0.00 H new ATOM 0 HA TYR A 15 5.452 2.928 -2.435 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.230 4.698 -0.960 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.324 3.356 -1.632 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.535 4.905 1.461 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.677 1.460 -0.206 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.820 4.205 3.706 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.956 0.763 2.015 1.00 0.00 H new ATOM 0 HH TYR A 15 1.933 1.204 4.183 1.00 0.00 H new ATOM 255 N ARG A 16 7.646 3.780 -1.712 1.00 0.00 N ATOM 256 CA ARG A 16 8.911 4.403 -1.363 1.00 0.00 C ATOM 257 C ARG A 16 9.452 5.195 -2.544 1.00 0.00 C ATOM 258 O ARG A 16 9.114 4.909 -3.696 1.00 0.00 O ATOM 259 CB ARG A 16 9.914 3.328 -0.949 1.00 0.00 C ATOM 260 CG ARG A 16 9.461 2.482 0.234 1.00 0.00 C ATOM 261 CD ARG A 16 10.357 1.267 0.419 1.00 0.00 C ATOM 262 NE ARG A 16 11.779 1.614 0.344 1.00 0.00 N ATOM 263 CZ ARG A 16 12.681 1.310 1.278 1.00 0.00 C ATOM 264 NH1 ARG A 16 12.314 0.701 2.400 1.00 0.00 N ATOM 265 NH2 ARG A 16 13.957 1.625 1.092 1.00 0.00 N ATOM 0 H ARG A 16 7.627 3.364 -2.643 1.00 0.00 H new ATOM 0 HA ARG A 16 8.753 5.087 -0.530 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.102 2.673 -1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.861 3.806 -0.699 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.472 3.086 1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.432 2.158 0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.147 0.806 1.384 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.124 0.526 -0.346 1.00 0.00 H new ATOM 0 HE ARG A 16 12.101 2.123 -0.479 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.334 0.462 2.553 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.012 0.473 3.108 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.246 2.099 0.236 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.649 1.393 1.805 1.00 0.00 H new TER 279 ARG A 16