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= -2! C(o=-2!,f=-2.3!) USER MOD Single : A 7 HIS : no HD1:sc= -0.33 X(o=-0.33,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.740 -1.451 -8.233 1.00 0.00 N ATOM 2 CA PRO A 1 -0.469 -1.907 -7.634 1.00 0.00 C ATOM 3 C PRO A 1 -0.682 -3.206 -6.882 1.00 0.00 C ATOM 4 O PRO A 1 -1.811 -3.694 -6.785 1.00 0.00 O ATOM 5 CB PRO A 1 0.046 -0.838 -6.690 1.00 0.00 C ATOM 6 CG PRO A 1 -1.143 0.020 -6.471 1.00 0.00 C ATOM 7 CD PRO A 1 -1.976 -0.083 -7.727 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.507 -2.071 -7.973 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.684 -1.457 -9.251 1.00 0.00 H new ATOM 0 HA PRO A 1 0.263 -2.081 -8.423 1.00 0.00 H new ATOM 0 HB2 PRO A 1 0.411 -1.267 -5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 1 0.872 -0.278 -7.128 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -1.708 -0.313 -5.601 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.848 1.052 -6.283 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -3.032 0.082 -7.514 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -1.678 0.666 -8.461 1.00 0.00 H new ATOM 17 N SER A 2 0.397 -3.766 -6.356 1.00 0.00 N ATOM 18 CA SER A 2 0.316 -4.994 -5.597 1.00 0.00 C ATOM 19 C SER A 2 -0.316 -4.730 -4.233 1.00 0.00 C ATOM 20 O SER A 2 0.363 -4.308 -3.288 1.00 0.00 O ATOM 21 CB SER A 2 1.707 -5.606 -5.429 1.00 0.00 C ATOM 22 OG SER A 2 2.357 -5.767 -6.681 1.00 0.00 O ATOM 0 H SER A 2 1.339 -3.385 -6.444 1.00 0.00 H new ATOM 0 HA SER A 2 -0.311 -5.701 -6.141 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.311 -4.969 -4.783 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.623 -6.573 -4.934 1.00 0.00 H new ATOM 0 HG SER A 2 3.244 -6.159 -6.541 1.00 0.00 H new ATOM 28 N ILE A 3 -1.618 -4.947 -4.141 1.00 0.00 N ATOM 29 CA ILE A 3 -2.330 -4.742 -2.896 1.00 0.00 C ATOM 30 C ILE A 3 -2.165 -5.948 -1.996 1.00 0.00 C ATOM 31 O ILE A 3 -2.796 -6.986 -2.189 1.00 0.00 O ATOM 32 CB ILE A 3 -3.826 -4.466 -3.123 1.00 0.00 C ATOM 33 CG1 ILE A 3 -3.997 -3.168 -3.914 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.580 -4.395 -1.798 1.00 0.00 C ATOM 35 CD1 ILE A 3 -3.543 -1.925 -3.174 1.00 0.00 C ATOM 0 H ILE A 3 -2.201 -5.265 -4.915 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.899 -3.863 -2.418 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.249 -5.290 -3.697 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.437 -3.247 -4.846 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.047 -3.055 -4.182 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.635 -4.199 -1.990 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.477 -5.343 -1.270 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.167 -3.592 -1.187 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.698 -1.049 -3.804 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.120 -1.818 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.484 -2.013 -2.930 1.00 0.00 H new HETATM 47 N HCS A 4 -1.274 -5.816 -1.042 1.00 0.00 N HETATM 48 CA HCS A 4 -1.068 -6.854 -0.055 1.00 0.00 C HETATM 49 CB HCS A 4 0.345 -6.761 0.519 1.00 0.00 C HETATM 50 CG HCS A 4 1.405 -6.700 -0.568 1.00 0.00 C HETATM 51 SD HCS A 4 3.124 -6.710 0.033 1.00 0.00 S HETATM 52 C HCS A 4 -2.135 -6.731 1.024 1.00 0.00 C HETATM 53 O HCS A 4 -2.673 -7.727 1.499 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.265 -7.548 -1.239 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.247 -5.797 -1.158 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.161 -7.837 -0.516 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.422 -5.874 1.149 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.533 -7.623 1.159 1.00 0.00 H new HETATM 0 H HCS A 4 -0.523 -5.161 -1.257 1.00 0.00 H new ATOM 60 N HIS A 5 -2.454 -5.479 1.357 1.00 0.00 N ATOM 61 CA HIS A 5 -3.529 -5.128 2.291 1.00 0.00 C ATOM 62 C HIS A 5 -3.477 -3.630 2.557 1.00 0.00 C ATOM 63 O HIS A 5 -4.363 -2.890 2.142 1.00 0.00 O ATOM 64 CB HIS A 5 -3.493 -5.952 3.607 1.00 0.00 C ATOM 65 CG HIS A 5 -2.247 -5.837 4.435 1.00 0.00 C ATOM 66 ND1 HIS A 5 -2.188 -5.129 5.613 1.00 0.00 N ATOM 67 CD2 HIS A 5 -1.017 -6.362 4.251 1.00 0.00 C ATOM 68 CE1 HIS A 5 -0.970 -5.212 6.111 1.00 0.00 C ATOM 69 NE2 HIS A 5 -0.241 -5.954 5.302 1.00 0.00 N ATOM 0 H HIS A 5 -1.966 -4.667 0.980 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.481 -5.386 1.827 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.341 -5.650 4.222 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.640 -7.002 3.356 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.704 -6.987 3.428 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.628 -4.751 7.026 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.743 -6.187 5.437 1.00 0.00 H new ATOM 78 N VAL A 6 -2.389 -3.211 3.193 1.00 0.00 N ATOM 79 CA VAL A 6 -2.052 -1.802 3.433 1.00 0.00 C ATOM 80 C VAL A 6 -3.251 -0.948 3.885 1.00 0.00 C ATOM 81 O VAL A 6 -4.243 -1.457 4.408 1.00 0.00 O ATOM 82 CB VAL A 6 -1.424 -1.150 2.181 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.226 -0.310 2.576 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.018 -2.174 1.129 1.00 0.00 C ATOM 0 H VAL A 6 -1.694 -3.856 3.569 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.330 -1.823 4.249 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.189 -0.515 1.734 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.209 0.145 1.686 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.542 0.473 3.266 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.518 -0.942 3.061 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.583 -1.661 0.271 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.284 -2.860 1.553 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.896 -2.735 0.809 1.00 0.00 H new ATOM 94 N HIS A 7 -3.117 0.366 3.711 1.00 0.00 N ATOM 95 CA HIS A 7 -4.183 1.314 4.012 1.00 0.00 C ATOM 96 C HIS A 7 -4.966 1.658 2.748 1.00 0.00 C ATOM 97 O HIS A 7 -6.147 1.344 2.634 1.00 0.00 O ATOM 98 CB HIS A 7 -3.586 2.585 4.630 1.00 0.00 C ATOM 99 CG HIS A 7 -4.562 3.701 4.842 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.422 3.759 5.909 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.785 4.821 4.119 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.135 4.864 5.837 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.768 5.531 4.758 1.00 0.00 N ATOM 0 H HIS A 7 -2.265 0.801 3.357 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.869 0.858 4.726 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.136 2.328 5.589 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.782 2.942 3.986 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.282 5.104 3.206 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.893 5.173 6.542 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.152 6.425 4.451 1.00 0.00 H new ATOM 112 N ARG A 8 -4.299 2.314 1.804 1.00 0.00 N ATOM 113 CA ARG A 8 -4.943 2.721 0.565 1.00 0.00 C ATOM 114 C ARG A 8 -5.116 1.536 -0.371 1.00 0.00 C ATOM 115 O ARG A 8 -4.373 0.560 -0.290 1.00 0.00 O ATOM 116 CB ARG A 8 -4.120 3.780 -0.162 1.00 0.00 C ATOM 117 CG ARG A 8 -3.722 4.965 0.682 1.00 0.00 C ATOM 118 CD ARG A 8 -3.191 6.067 -0.203 1.00 0.00 C ATOM 119 NE ARG A 8 -2.874 7.282 0.540 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.432 8.394 -0.036 1.00 0.00 C ATOM 121 NH1 ARG A 8 -2.259 8.436 -1.351 1.00 0.00 N ATOM 122 NH2 ARG A 8 -2.161 9.460 0.702 1.00 0.00 N ATOM 0 H ARG A 8 -3.315 2.574 1.875 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.917 3.130 0.835 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.217 3.312 -0.554 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.691 4.138 -1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.581 5.324 1.250 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.962 4.669 1.406 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.296 5.716 -0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.929 6.298 -0.971 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.998 7.277 1.552 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.466 7.614 -1.919 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.920 9.290 -1.794 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.292 9.427 1.713 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.822 10.314 0.259 1.00 0.00 H new ATOM 136 N PRO A 9 -6.093 1.616 -1.277 1.00 0.00 N ATOM 137 CA PRO A 9 -6.269 0.636 -2.329 1.00 0.00 C ATOM 138 C PRO A 9 -5.536 1.041 -3.607 1.00 0.00 C ATOM 139 O PRO A 9 -5.521 0.302 -4.593 1.00 0.00 O ATOM 140 CB PRO A 9 -7.778 0.664 -2.541 1.00 0.00 C ATOM 141 CG PRO A 9 -8.181 2.077 -2.256 1.00 0.00 C ATOM 142 CD PRO A 9 -7.132 2.663 -1.338 1.00 0.00 C ATOM 0 HA PRO A 9 -5.871 -0.346 -2.074 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.039 0.376 -3.559 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.284 -0.033 -1.873 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.249 2.652 -3.180 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.165 2.110 -1.787 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.734 3.599 -1.731 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.540 2.880 -0.351 1.00 0.00 H new ATOM 150 N ASP A 10 -4.941 2.230 -3.577 1.00 0.00 N ATOM 151 CA ASP A 10 -4.282 2.796 -4.743 1.00 0.00 C ATOM 152 C ASP A 10 -2.763 2.728 -4.629 1.00 0.00 C ATOM 153 O ASP A 10 -2.055 2.953 -5.613 1.00 0.00 O ATOM 154 CB ASP A 10 -4.714 4.252 -4.931 1.00 0.00 C ATOM 155 CG ASP A 10 -4.357 5.135 -3.747 1.00 0.00 C ATOM 156 OD1 ASP A 10 -5.077 5.075 -2.730 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.372 5.899 -3.835 1.00 0.00 O ATOM 0 H ASP A 10 -4.904 2.823 -2.748 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.581 2.203 -5.607 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.244 4.651 -5.830 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.791 4.288 -5.092 1.00 0.00 H new ATOM 162 N TRP A 11 -2.255 2.424 -3.442 1.00 0.00 N ATOM 163 CA TRP A 11 -0.817 2.390 -3.242 1.00 0.00 C ATOM 164 C TRP A 11 -0.349 0.965 -2.913 1.00 0.00 C ATOM 165 O TRP A 11 -1.168 0.105 -2.583 1.00 0.00 O ATOM 166 CB TRP A 11 -0.419 3.425 -2.167 1.00 0.00 C ATOM 167 CG TRP A 11 -0.715 3.071 -0.740 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.346 1.967 -0.254 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.383 3.871 0.398 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.415 2.025 1.109 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.826 3.184 1.539 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.257 5.099 0.559 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.653 3.685 2.825 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.426 5.598 1.832 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.023 4.888 2.951 1.00 0.00 C ATOM 0 H TRP A 11 -2.810 2.201 -2.616 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.307 2.670 -4.164 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.651 3.611 -2.255 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.925 4.363 -2.396 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.736 1.162 -0.859 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.838 1.318 1.710 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.614 5.649 -0.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.004 3.142 3.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.913 6.552 1.968 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.133 5.302 3.936 1.00 0.00 H new ATOM 186 N PRO A 12 0.961 0.679 -3.035 1.00 0.00 N ATOM 187 CA PRO A 12 1.502 -0.657 -2.758 1.00 0.00 C ATOM 188 C PRO A 12 1.653 -0.934 -1.266 1.00 0.00 C ATOM 189 O PRO A 12 1.134 -0.198 -0.433 1.00 0.00 O ATOM 190 CB PRO A 12 2.876 -0.610 -3.413 1.00 0.00 C ATOM 191 CG PRO A 12 3.279 0.819 -3.306 1.00 0.00 C ATOM 192 CD PRO A 12 2.016 1.619 -3.456 1.00 0.00 C ATOM 0 HA PRO A 12 0.846 -1.444 -3.131 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.584 -1.263 -2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.834 -0.936 -4.452 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.756 1.019 -2.346 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.000 1.080 -4.081 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.030 2.512 -2.832 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.871 1.951 -4.484 1.00 0.00 H new ATOM 200 N CYS A 13 2.385 -1.988 -0.930 1.00 0.00 N ATOM 201 CA CYS A 13 2.613 -2.334 0.465 1.00 0.00 C ATOM 202 C CYS A 13 3.971 -1.822 0.952 1.00 0.00 C ATOM 203 O CYS A 13 4.464 -2.236 2.000 1.00 0.00 O ATOM 204 CB CYS A 13 2.510 -3.845 0.659 1.00 0.00 C ATOM 205 SG CYS A 13 3.732 -4.804 -0.280 1.00 0.00 S ATOM 0 H CYS A 13 2.829 -2.615 -1.601 1.00 0.00 H new ATOM 0 HA CYS A 13 1.842 -1.848 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.624 -4.072 1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.511 -4.169 0.369 1.00 0.00 H new ATOM 210 N TRP A 14 4.557 -0.898 0.197 1.00 0.00 N ATOM 211 CA TRP A 14 5.881 -0.369 0.511 1.00 0.00 C ATOM 212 C TRP A 14 5.944 1.141 0.271 1.00 0.00 C ATOM 213 O TRP A 14 6.345 1.888 1.158 1.00 0.00 O ATOM 214 CB TRP A 14 6.962 -1.100 -0.303 1.00 0.00 C ATOM 215 CG TRP A 14 6.630 -1.255 -1.754 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.915 -2.264 -2.316 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.982 -0.369 -2.821 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.807 -2.070 -3.670 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.453 -0.908 -4.005 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.693 0.826 -2.885 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.614 -0.287 -5.240 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.849 1.445 -4.103 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.310 0.889 -5.269 1.00 0.00 C ATOM 0 H TRP A 14 4.134 -0.498 -0.641 1.00 0.00 H new ATOM 0 HA TRP A 14 6.072 -0.544 1.570 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.902 -0.555 -0.212 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.123 -2.087 0.130 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.493 -3.098 -1.775 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.325 -2.689 -4.321 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.116 1.261 -1.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.204 -0.718 -6.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.396 2.375 -4.161 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.447 1.400 -6.211 1.00 0.00 H new ATOM 234 N TYR A 15 5.515 1.566 -0.930 1.00 0.00 N ATOM 235 CA TYR A 15 5.469 2.984 -1.346 1.00 0.00 C ATOM 236 C TYR A 15 6.680 3.781 -0.861 1.00 0.00 C ATOM 237 O TYR A 15 6.646 4.444 0.178 1.00 0.00 O ATOM 238 CB TYR A 15 4.155 3.667 -0.929 1.00 0.00 C ATOM 239 CG TYR A 15 3.683 3.299 0.457 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.985 4.076 1.569 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.951 2.142 0.644 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.564 3.700 2.828 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.527 1.761 1.888 1.00 0.00 C ATOM 244 CZ TYR A 15 2.836 2.540 2.984 1.00 0.00 C ATOM 245 OH TYR A 15 2.414 2.156 4.237 1.00 0.00 O ATOM 0 H TYR A 15 5.185 0.926 -1.652 1.00 0.00 H new ATOM 0 HA TYR A 15 5.508 2.976 -2.435 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.287 4.748 -0.981 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.378 3.406 -1.647 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.556 4.985 1.446 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.709 1.526 -0.209 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.803 4.311 3.686 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.953 0.855 2.011 1.00 0.00 H new ATOM 0 HH TYR A 15 1.913 1.317 4.170 1.00 0.00 H new ATOM 255 N ARG A 16 7.747 3.719 -1.638 1.00 0.00 N ATOM 256 CA ARG A 16 9.024 4.284 -1.234 1.00 0.00 C ATOM 257 C ARG A 16 9.626 5.092 -2.375 1.00 0.00 C ATOM 258 O ARG A 16 9.277 4.881 -3.538 1.00 0.00 O ATOM 259 CB ARG A 16 9.975 3.155 -0.826 1.00 0.00 C ATOM 260 CG ARG A 16 9.402 2.244 0.249 1.00 0.00 C ATOM 261 CD ARG A 16 10.240 0.991 0.430 1.00 0.00 C ATOM 262 NE ARG A 16 11.594 1.303 0.879 1.00 0.00 N ATOM 263 CZ ARG A 16 12.364 0.465 1.570 1.00 0.00 C ATOM 264 NH1 ARG A 16 11.931 -0.746 1.879 1.00 0.00 N ATOM 265 NH2 ARG A 16 13.576 0.844 1.954 1.00 0.00 N ATOM 0 H ARG A 16 7.754 3.280 -2.559 1.00 0.00 H new ATOM 0 HA ARG A 16 8.870 4.949 -0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.219 2.559 -1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.908 3.588 -0.466 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.348 2.785 1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.382 1.964 -0.017 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.759 0.334 1.155 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.286 0.446 -0.513 1.00 0.00 H new ATOM 0 HE ARG A 16 11.974 2.221 0.649 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.000 -1.045 1.588 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.528 -1.381 2.409 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.917 1.776 1.720 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.167 0.203 2.483 1.00 0.00 H new TER 279 ARG A 16