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 55:sc= 0.0825 USER MOD Single : A 5 HIS : no HD1:sc= -0.459 X(o=-0.46,f=-0.76) USER MOD Single : A 7 HIS : no HD1:sc= -1.45 K(o=-1.4,f=-0.16) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -2.161 -1.308 -7.690 1.00 0.00 N ATOM 2 CA PRO A 1 -0.862 -1.991 -7.524 1.00 0.00 C ATOM 3 C PRO A 1 -1.035 -3.247 -6.684 1.00 0.00 C ATOM 4 O PRO A 1 -2.152 -3.731 -6.517 1.00 0.00 O ATOM 5 CB PRO A 1 0.113 -1.036 -6.852 1.00 0.00 C ATOM 6 CG PRO A 1 -0.630 0.254 -6.819 1.00 0.00 C ATOM 7 CD PRO A 1 -2.096 -0.107 -6.839 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.932 -1.914 -7.409 1.00 0.00 H new ATOM 0 H3 PRO A 1 -2.320 -1.057 -8.666 1.00 0.00 H new ATOM 0 HA PRO A 1 -0.472 -2.283 -8.499 1.00 0.00 H new ATOM 0 HB2 PRO A 1 0.378 -1.372 -5.850 1.00 0.00 H new ATOM 0 HB3 PRO A 1 1.042 -0.950 -7.415 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -0.381 0.824 -5.924 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.370 0.876 -7.676 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.470 -0.309 -5.835 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -2.700 0.703 -7.247 1.00 0.00 H new ATOM 17 N SER A 2 0.065 -3.772 -6.167 1.00 0.00 N ATOM 18 CA SER A 2 0.032 -4.976 -5.353 1.00 0.00 C ATOM 19 C SER A 2 -0.512 -4.699 -3.953 1.00 0.00 C ATOM 20 O SER A 2 0.222 -4.267 -3.054 1.00 0.00 O ATOM 21 CB SER A 2 1.434 -5.568 -5.271 1.00 0.00 C ATOM 22 OG SER A 2 2.404 -4.538 -5.152 1.00 0.00 O ATOM 0 H SER A 2 0.997 -3.380 -6.298 1.00 0.00 H new ATOM 0 HA SER A 2 -0.642 -5.690 -5.825 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.502 -6.240 -4.415 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.636 -6.164 -6.161 1.00 0.00 H new ATOM 0 HG SER A 2 2.180 -3.965 -4.389 1.00 0.00 H new ATOM 28 N ILE A 3 -1.801 -4.939 -3.769 1.00 0.00 N ATOM 29 CA ILE A 3 -2.421 -4.756 -2.471 1.00 0.00 C ATOM 30 C ILE A 3 -2.221 -6.007 -1.631 1.00 0.00 C ATOM 31 O ILE A 3 -3.051 -6.915 -1.622 1.00 0.00 O ATOM 32 CB ILE A 3 -3.927 -4.450 -2.567 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.188 -3.310 -3.563 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.478 -4.091 -1.190 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.656 -2.971 -3.726 1.00 0.00 C ATOM 0 H ILE A 3 -2.434 -5.260 -4.501 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.940 -3.895 -2.006 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.439 -5.342 -2.929 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.653 -2.420 -3.232 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.777 -3.586 -4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.544 -3.876 -1.269 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.326 -4.927 -0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.958 -3.212 -0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.764 -2.158 -4.444 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.194 -3.848 -4.087 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.067 -2.663 -2.765 1.00 0.00 H new HETATM 47 N HCS A 4 -1.079 -6.062 -0.979 1.00 0.00 N HETATM 48 CA HCS A 4 -0.748 -7.162 -0.087 1.00 0.00 C HETATM 49 CB HCS A 4 0.724 -7.077 0.321 1.00 0.00 C HETATM 50 CG HCS A 4 1.666 -6.881 -0.854 1.00 0.00 C HETATM 51 SD HCS A 4 3.417 -6.709 -0.391 1.00 0.00 S HETATM 52 C HCS A 4 -1.633 -7.074 1.139 1.00 0.00 C HETATM 53 O HCS A 4 -2.320 -8.021 1.509 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.563 -7.728 -1.532 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.359 -5.992 -1.406 1.00 0.00 H new HETATM 0 HCA HCS A 4 -0.912 -8.113 -0.593 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.852 -6.252 1.021 1.00 0.00 H new HETATM 0 HB2 HCS A 4 1.000 -7.989 0.850 1.00 0.00 H new HETATM 0 H HCS A 4 -0.364 -5.382 -1.237 1.00 0.00 H new ATOM 60 N HIS A 5 -1.606 -5.893 1.729 1.00 0.00 N ATOM 61 CA HIS A 5 -2.436 -5.532 2.865 1.00 0.00 C ATOM 62 C HIS A 5 -2.065 -4.112 3.261 1.00 0.00 C ATOM 63 O HIS A 5 -1.124 -3.880 4.020 1.00 0.00 O ATOM 64 CB HIS A 5 -2.296 -6.515 4.052 1.00 0.00 C ATOM 65 CG HIS A 5 -0.926 -6.621 4.651 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.581 -6.054 5.860 1.00 0.00 N ATOM 67 CD2 HIS A 5 0.175 -7.256 4.206 1.00 0.00 C ATOM 68 CE1 HIS A 5 0.678 -6.338 6.130 1.00 0.00 C ATOM 69 NE2 HIS A 5 1.161 -7.070 5.142 1.00 0.00 N ATOM 0 H HIS A 5 -0.991 -5.139 1.424 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.487 -5.590 2.580 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.992 -6.212 4.834 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.604 -7.506 3.717 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.265 -7.809 3.283 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.222 -6.025 7.009 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.111 -7.437 5.084 1.00 0.00 H new ATOM 78 N VAL A 6 -2.756 -3.153 2.680 1.00 0.00 N ATOM 79 CA VAL A 6 -2.380 -1.767 2.851 1.00 0.00 C ATOM 80 C VAL A 6 -3.595 -0.897 3.155 1.00 0.00 C ATOM 81 O VAL A 6 -4.735 -1.331 2.997 1.00 0.00 O ATOM 82 CB VAL A 6 -1.653 -1.190 1.623 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.330 -0.592 2.058 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.431 -2.231 0.537 1.00 0.00 C ATOM 0 H VAL A 6 -3.574 -3.307 2.090 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.691 -1.752 3.696 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.289 -0.417 1.192 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.187 -0.183 1.190 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.510 0.203 2.781 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.286 -1.366 2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.915 -1.772 -0.306 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.826 -3.047 0.933 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.393 -2.621 0.205 1.00 0.00 H new ATOM 94 N HIS A 7 -3.340 0.327 3.595 1.00 0.00 N ATOM 95 CA HIS A 7 -4.402 1.281 3.904 1.00 0.00 C ATOM 96 C HIS A 7 -5.122 1.752 2.636 1.00 0.00 C ATOM 97 O HIS A 7 -6.334 1.591 2.512 1.00 0.00 O ATOM 98 CB HIS A 7 -3.809 2.473 4.666 1.00 0.00 C ATOM 99 CG HIS A 7 -4.761 3.600 4.929 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.751 3.553 5.883 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.842 4.824 4.364 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.401 4.701 5.897 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.869 5.494 4.984 1.00 0.00 N ATOM 0 H HIS A 7 -2.398 0.688 3.748 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.144 0.784 4.529 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.420 2.117 5.620 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.961 2.859 4.101 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.215 5.206 3.571 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.228 4.950 6.545 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.171 6.446 4.774 1.00 0.00 H new ATOM 112 N ARG A 8 -4.378 2.339 1.702 1.00 0.00 N ATOM 113 CA ARG A 8 -4.972 2.852 0.472 1.00 0.00 C ATOM 114 C ARG A 8 -5.081 1.747 -0.570 1.00 0.00 C ATOM 115 O ARG A 8 -4.330 0.772 -0.531 1.00 0.00 O ATOM 116 CB ARG A 8 -4.143 4.007 -0.092 1.00 0.00 C ATOM 117 CG ARG A 8 -3.705 5.001 0.953 1.00 0.00 C ATOM 118 CD ARG A 8 -3.700 6.427 0.440 1.00 0.00 C ATOM 119 NE ARG A 8 -3.156 6.565 -0.909 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.263 7.493 -1.256 1.00 0.00 C ATOM 121 NH1 ARG A 8 -1.761 8.318 -0.340 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.885 7.608 -2.522 1.00 0.00 N ATOM 0 H ARG A 8 -3.369 2.470 1.773 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.970 3.218 0.711 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.261 3.602 -0.589 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.727 4.525 -0.852 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.369 4.932 1.815 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.705 4.741 1.299 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.720 6.811 0.452 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.118 7.047 1.122 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.477 5.915 -1.626 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.059 8.242 0.633 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.078 9.026 -0.611 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.277 6.987 -3.230 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.202 8.318 -2.788 1.00 0.00 H new ATOM 136 N PRO A 9 -6.029 1.874 -1.509 1.00 0.00 N ATOM 137 CA PRO A 9 -6.198 0.916 -2.591 1.00 0.00 C ATOM 138 C PRO A 9 -5.400 1.298 -3.839 1.00 0.00 C ATOM 139 O PRO A 9 -5.273 0.509 -4.776 1.00 0.00 O ATOM 140 CB PRO A 9 -7.699 0.996 -2.863 1.00 0.00 C ATOM 141 CG PRO A 9 -8.093 2.396 -2.506 1.00 0.00 C ATOM 142 CD PRO A 9 -7.032 2.946 -1.578 1.00 0.00 C ATOM 0 HA PRO A 9 -5.840 -0.080 -2.331 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.921 0.780 -3.908 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.246 0.269 -2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.175 3.011 -3.402 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.069 2.408 -2.021 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.603 3.870 -1.966 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.442 3.173 -0.594 1.00 0.00 H new ATOM 150 N ASP A 10 -4.870 2.513 -3.841 1.00 0.00 N ATOM 151 CA ASP A 10 -4.163 3.043 -4.996 1.00 0.00 C ATOM 152 C ASP A 10 -2.656 2.916 -4.828 1.00 0.00 C ATOM 153 O ASP A 10 -1.906 3.031 -5.797 1.00 0.00 O ATOM 154 CB ASP A 10 -4.524 4.514 -5.194 1.00 0.00 C ATOM 155 CG ASP A 10 -3.940 5.396 -4.108 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.036 6.203 -4.409 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.373 5.275 -2.942 1.00 0.00 O ATOM 0 H ASP A 10 -4.918 3.154 -3.049 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.465 2.463 -5.868 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.161 4.848 -6.166 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.609 4.622 -5.204 1.00 0.00 H new ATOM 162 N TRP A 11 -2.209 2.682 -3.604 1.00 0.00 N ATOM 163 CA TRP A 11 -0.786 2.629 -3.332 1.00 0.00 C ATOM 164 C TRP A 11 -0.340 1.182 -3.093 1.00 0.00 C ATOM 165 O TRP A 11 -1.174 0.304 -2.871 1.00 0.00 O ATOM 166 CB TRP A 11 -0.436 3.578 -2.159 1.00 0.00 C ATOM 167 CG TRP A 11 -0.760 3.101 -0.774 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.401 1.959 -0.399 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.456 3.800 0.433 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.504 1.907 0.962 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.929 3.020 1.497 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.178 5.011 0.713 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.790 3.408 2.823 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.316 5.396 2.030 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.167 4.595 3.071 1.00 0.00 C ATOM 0 H TRP A 11 -2.806 2.527 -2.792 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.230 2.982 -4.201 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.632 3.790 -2.203 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.955 4.523 -2.322 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.773 1.206 -1.078 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.942 1.154 1.493 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.553 5.634 -0.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.162 2.792 3.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.805 6.331 2.262 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.044 4.924 4.092 1.00 0.00 H new ATOM 186 N PRO A 12 0.969 0.901 -3.176 1.00 0.00 N ATOM 187 CA PRO A 12 1.501 -0.454 -2.984 1.00 0.00 C ATOM 188 C PRO A 12 1.592 -0.838 -1.509 1.00 0.00 C ATOM 189 O PRO A 12 1.074 -0.137 -0.645 1.00 0.00 O ATOM 190 CB PRO A 12 2.896 -0.349 -3.593 1.00 0.00 C ATOM 191 CG PRO A 12 3.294 1.056 -3.316 1.00 0.00 C ATOM 192 CD PRO A 12 2.040 1.870 -3.468 1.00 0.00 C ATOM 0 HA PRO A 12 0.869 -1.219 -3.435 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.587 -1.059 -3.137 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.883 -0.559 -4.663 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.706 1.156 -2.312 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.064 1.389 -4.012 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.021 2.712 -2.776 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.947 2.282 -4.473 1.00 0.00 H new ATOM 200 N CYS A 13 2.267 -1.946 -1.221 1.00 0.00 N ATOM 201 CA CYS A 13 2.431 -2.404 0.155 1.00 0.00 C ATOM 202 C CYS A 13 3.743 -1.900 0.749 1.00 0.00 C ATOM 203 O CYS A 13 4.116 -2.276 1.859 1.00 0.00 O ATOM 204 CB CYS A 13 2.393 -3.928 0.223 1.00 0.00 C ATOM 205 SG CYS A 13 3.766 -4.732 -0.665 1.00 0.00 S ATOM 0 H CYS A 13 2.709 -2.543 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 13 1.604 -1.998 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.416 -4.237 1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.448 -4.278 -0.192 1.00 0.00 H new ATOM 210 N TRP A 14 4.435 -1.045 0.009 1.00 0.00 N ATOM 211 CA TRP A 14 5.756 -0.581 0.413 1.00 0.00 C ATOM 212 C TRP A 14 5.871 0.936 0.296 1.00 0.00 C ATOM 213 O TRP A 14 6.300 1.589 1.239 1.00 0.00 O ATOM 214 CB TRP A 14 6.835 -1.286 -0.421 1.00 0.00 C ATOM 215 CG TRP A 14 6.547 -1.283 -1.892 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.807 -2.196 -2.577 1.00 0.00 C ATOM 217 CD2 TRP A 14 6.971 -0.310 -2.848 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.747 -1.855 -3.902 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.451 -0.699 -4.095 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.733 0.853 -2.769 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.671 0.035 -5.252 1.00 0.00 C ATOM 222 CZ3 TRP A 14 7.948 1.586 -3.915 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.417 1.176 -5.144 1.00 0.00 C ATOM 0 H TRP A 14 4.104 -0.658 -0.875 1.00 0.00 H new ATOM 0 HA TRP A 14 5.906 -0.834 1.462 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.795 -0.800 -0.245 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.932 -2.317 -0.079 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.335 -3.064 -2.140 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.257 -2.379 -4.627 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.148 1.175 -1.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.268 -0.283 -6.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.535 2.491 -3.865 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.600 1.773 -6.025 1.00 0.00 H new ATOM 234 N TYR A 15 5.458 1.470 -0.866 1.00 0.00 N ATOM 235 CA TYR A 15 5.448 2.918 -1.159 1.00 0.00 C ATOM 236 C TYR A 15 6.663 3.653 -0.582 1.00 0.00 C ATOM 237 O TYR A 15 6.626 4.198 0.521 1.00 0.00 O ATOM 238 CB TYR A 15 4.134 3.576 -0.703 1.00 0.00 C ATOM 239 CG TYR A 15 3.640 3.093 0.639 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.965 3.741 1.825 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.866 1.951 0.709 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.530 3.255 3.041 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.425 1.463 1.911 1.00 0.00 C ATOM 244 CZ TYR A 15 2.758 2.113 3.078 1.00 0.00 C ATOM 245 OH TYR A 15 2.323 1.617 4.283 1.00 0.00 O ATOM 0 H TYR A 15 5.116 0.902 -1.641 1.00 0.00 H new ATOM 0 HA TYR A 15 5.516 3.009 -2.243 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.276 4.656 -0.659 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.365 3.386 -1.452 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.566 4.637 1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.603 1.433 -0.201 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.792 3.765 3.956 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.818 0.571 1.943 1.00 0.00 H new ATOM 0 HH TYR A 15 1.790 0.809 4.131 1.00 0.00 H new ATOM 255 N ARG A 16 7.736 3.672 -1.352 1.00 0.00 N ATOM 256 CA ARG A 16 9.006 4.211 -0.887 1.00 0.00 C ATOM 257 C ARG A 16 9.642 5.088 -1.954 1.00 0.00 C ATOM 258 O ARG A 16 9.171 5.135 -3.092 1.00 0.00 O ATOM 259 CB ARG A 16 9.946 3.062 -0.519 1.00 0.00 C ATOM 260 CG ARG A 16 9.401 2.179 0.592 1.00 0.00 C ATOM 261 CD ARG A 16 10.168 0.874 0.698 1.00 0.00 C ATOM 262 NE ARG A 16 11.598 1.097 0.889 1.00 0.00 N ATOM 263 CZ ARG A 16 12.519 0.135 0.830 1.00 0.00 C ATOM 264 NH1 ARG A 16 12.162 -1.124 0.601 1.00 0.00 N ATOM 265 NH2 ARG A 16 13.798 0.437 1.004 1.00 0.00 N ATOM 0 H ARG A 16 7.755 3.318 -2.309 1.00 0.00 H new ATOM 0 HA ARG A 16 8.825 4.826 -0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.128 2.452 -1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.908 3.472 -0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.457 2.712 1.541 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.348 1.968 0.406 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.777 0.290 1.531 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.010 0.286 -0.206 1.00 0.00 H new ATOM 0 HE ARG A 16 11.912 2.049 1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.178 -1.359 0.469 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.872 -1.855 0.557 1.00 0.00 H new ATOM 0 HH21 ARG A 16 14.074 1.403 1.182 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.506 -0.296 0.960 1.00 0.00 H new TER 279 ARG A 16