USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 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= -0.0266 X(o=-0.027,f=-0.28) USER MOD Single : A 7 HIS :FLIP no HD1:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 15 TYR OH : rot 96:sc= 0.0242 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.363 -0.523 -6.546 1.00 0.00 N ATOM 2 CA PRO A 1 -0.654 -1.655 -7.169 1.00 0.00 C ATOM 3 C PRO A 1 -0.361 -2.735 -6.143 1.00 0.00 C ATOM 4 O PRO A 1 0.399 -2.511 -5.202 1.00 0.00 O ATOM 5 CB PRO A 1 0.640 -1.145 -7.790 1.00 0.00 C ATOM 6 CG PRO A 1 0.651 0.301 -7.442 1.00 0.00 C ATOM 7 CD PRO A 1 -0.786 0.677 -7.164 1.00 0.00 C ATOM 0 H2 PRO A 1 -1.231 -0.517 -5.535 1.00 0.00 H new ATOM 0 H3 PRO A 1 -2.367 -0.579 -6.715 1.00 0.00 H new ATOM 0 HA PRO A 1 -1.283 -2.094 -7.943 1.00 0.00 H new ATOM 0 HB2 PRO A 1 1.510 -1.661 -7.384 1.00 0.00 H new ATOM 0 HB3 PRO A 1 0.654 -1.297 -8.869 1.00 0.00 H new ATOM 0 HG2 PRO A 1 1.278 0.487 -6.570 1.00 0.00 H new ATOM 0 HG3 PRO A 1 1.058 0.895 -8.260 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -0.850 1.537 -6.498 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -1.312 0.944 -8.081 1.00 0.00 H new ATOM 17 N SER A 2 -1.003 -3.884 -6.325 1.00 0.00 N ATOM 18 CA SER A 2 -0.794 -5.054 -5.479 1.00 0.00 C ATOM 19 C SER A 2 -1.181 -4.767 -4.031 1.00 0.00 C ATOM 20 O SER A 2 -0.338 -4.421 -3.200 1.00 0.00 O ATOM 21 CB SER A 2 0.660 -5.530 -5.553 1.00 0.00 C ATOM 22 OG SER A 2 1.086 -5.660 -6.898 1.00 0.00 O ATOM 0 H SER A 2 -1.687 -4.031 -7.068 1.00 0.00 H new ATOM 0 HA SER A 2 -1.440 -5.848 -5.854 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.304 -4.823 -5.031 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.759 -6.488 -5.043 1.00 0.00 H new ATOM 0 HG SER A 2 2.018 -5.963 -6.918 1.00 0.00 H new ATOM 28 N ILE A 3 -2.464 -4.889 -3.738 1.00 0.00 N ATOM 29 CA ILE A 3 -2.945 -4.699 -2.382 1.00 0.00 C ATOM 30 C ILE A 3 -2.609 -5.917 -1.537 1.00 0.00 C ATOM 31 O ILE A 3 -3.360 -6.893 -1.499 1.00 0.00 O ATOM 32 CB ILE A 3 -4.464 -4.467 -2.333 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.879 -3.367 -3.313 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.892 -4.102 -0.916 1.00 0.00 C ATOM 35 CD1 ILE A 3 -6.377 -3.178 -3.419 1.00 0.00 C ATOM 0 H ILE A 3 -3.189 -5.118 -4.418 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.450 -3.811 -1.988 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.963 -5.390 -2.627 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.424 -2.426 -3.003 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.481 -3.603 -4.300 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.970 -3.940 -0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.632 -4.914 -0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.381 -3.191 -0.605 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.594 -2.382 -4.132 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.838 -4.105 -3.759 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.780 -2.910 -2.442 1.00 0.00 H new HETATM 47 N HCS A 4 -1.451 -5.871 -0.903 1.00 0.00 N HETATM 48 CA HCS A 4 -1.014 -6.950 -0.029 1.00 0.00 C HETATM 49 CB HCS A 4 0.475 -6.801 0.296 1.00 0.00 C HETATM 50 CG HCS A 4 1.354 -6.714 -0.943 1.00 0.00 C HETATM 51 SD HCS A 4 3.147 -6.698 -0.612 1.00 0.00 S HETATM 52 C HCS A 4 -1.843 -6.950 1.247 1.00 0.00 C HETATM 53 O HCS A 4 -2.410 -7.969 1.635 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.127 -7.560 -1.592 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.093 -5.810 -1.493 1.00 0.00 H new HETATM 0 HCA HCS A 4 -1.159 -7.902 -0.540 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.620 -5.905 0.900 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.795 -7.649 0.901 1.00 0.00 H new HETATM 0 H HCS A 4 -0.786 -5.159 -1.206 1.00 0.00 H new ATOM 60 N HIS A 5 -1.915 -5.784 1.877 1.00 0.00 N ATOM 61 CA HIS A 5 -2.717 -5.576 3.077 1.00 0.00 C ATOM 62 C HIS A 5 -2.550 -4.134 3.517 1.00 0.00 C ATOM 63 O HIS A 5 -2.481 -3.823 4.704 1.00 0.00 O ATOM 64 CB HIS A 5 -2.325 -6.552 4.205 1.00 0.00 C ATOM 65 CG HIS A 5 -0.926 -6.406 4.732 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.624 -5.766 5.915 1.00 0.00 N ATOM 67 CD2 HIS A 5 0.247 -6.863 4.247 1.00 0.00 C ATOM 68 CE1 HIS A 5 0.674 -5.839 6.134 1.00 0.00 C ATOM 69 NE2 HIS A 5 1.225 -6.500 5.136 1.00 0.00 N ATOM 0 H HIS A 5 -1.415 -4.950 1.568 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.764 -5.777 2.850 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.022 -6.421 5.033 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.452 -7.571 3.840 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.389 -7.413 3.328 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.196 -5.428 6.985 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.219 -6.708 5.041 1.00 0.00 H new ATOM 78 N VAL A 6 -2.508 -3.256 2.529 1.00 0.00 N ATOM 79 CA VAL A 6 -2.171 -1.860 2.757 1.00 0.00 C ATOM 80 C VAL A 6 -3.410 -1.028 3.070 1.00 0.00 C ATOM 81 O VAL A 6 -4.536 -1.502 2.941 1.00 0.00 O ATOM 82 CB VAL A 6 -1.462 -1.230 1.544 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.205 -0.508 1.986 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.138 -2.265 0.486 1.00 0.00 C ATOM 0 H VAL A 6 -2.704 -3.487 1.555 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.495 -1.854 3.612 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.145 -0.508 1.097 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.286 -0.068 1.118 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.467 0.279 2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.472 -1.216 2.465 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.638 -1.782 -0.354 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.482 -3.026 0.910 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.060 -2.733 0.140 1.00 0.00 H new ATOM 94 N HIS A 7 -3.182 0.216 3.481 1.00 0.00 N ATOM 95 CA HIS A 7 -4.264 1.151 3.779 1.00 0.00 C ATOM 96 C HIS A 7 -5.005 1.570 2.504 1.00 0.00 C ATOM 97 O HIS A 7 -6.196 1.300 2.358 1.00 0.00 O ATOM 98 CB HIS A 7 -3.696 2.377 4.500 1.00 0.00 C ATOM 99 CG HIS A 7 -4.698 3.449 4.781 1.00 0.00 C ATOM 100 ND1 HIS A 7 -4.977 4.576 4.095 1.00 0.00 N flip ATOM 101 CD2 HIS A 7 -5.543 3.441 5.867 1.00 0.00 C flip ATOM 102 CE1 HIS A 7 -5.978 5.226 4.765 1.00 0.00 C flip ATOM 103 NE2 HIS A 7 -6.304 4.519 5.832 1.00 0.00 N flip ATOM 0 H HIS A 7 -2.248 0.603 3.616 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.985 0.653 4.427 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.252 2.056 5.442 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.892 2.798 3.896 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.578 2.675 6.627 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.427 6.163 4.470 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.022 4.764 6.513 1.00 0.00 H new ATOM 112 N ARG A 8 -4.309 2.250 1.596 1.00 0.00 N ATOM 113 CA ARG A 8 -4.906 2.657 0.332 1.00 0.00 C ATOM 114 C ARG A 8 -4.940 1.474 -0.624 1.00 0.00 C ATOM 115 O ARG A 8 -4.122 0.563 -0.523 1.00 0.00 O ATOM 116 CB ARG A 8 -4.124 3.810 -0.308 1.00 0.00 C ATOM 117 CG ARG A 8 -3.807 4.937 0.649 1.00 0.00 C ATOM 118 CD ARG A 8 -3.556 6.247 -0.073 1.00 0.00 C ATOM 119 NE ARG A 8 -2.475 6.166 -1.057 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.209 7.121 -1.955 1.00 0.00 C ATOM 121 NH1 ARG A 8 -2.986 8.191 -2.041 1.00 0.00 N ATOM 122 NH2 ARG A 8 -1.168 7.004 -2.770 1.00 0.00 N ATOM 0 H ARG A 8 -3.335 2.529 1.714 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.920 3.002 0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.192 3.421 -0.718 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.699 4.207 -1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.634 5.062 1.348 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.929 4.675 1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.472 6.559 -0.574 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.315 7.017 0.659 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.889 5.331 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.790 8.288 -1.421 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.780 8.917 -2.727 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.566 6.183 -2.714 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.970 7.735 -3.453 1.00 0.00 H new ATOM 136 N PRO A 9 -5.901 1.463 -1.548 1.00 0.00 N ATOM 137 CA PRO A 9 -6.015 0.419 -2.551 1.00 0.00 C ATOM 138 C PRO A 9 -5.270 0.770 -3.835 1.00 0.00 C ATOM 139 O PRO A 9 -5.121 -0.063 -4.730 1.00 0.00 O ATOM 140 CB PRO A 9 -7.523 0.374 -2.797 1.00 0.00 C ATOM 141 CG PRO A 9 -8.004 1.771 -2.552 1.00 0.00 C ATOM 142 CD PRO A 9 -6.979 2.455 -1.678 1.00 0.00 C ATOM 0 HA PRO A 9 -5.583 -0.529 -2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.746 0.054 -3.815 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.010 -0.333 -2.126 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.124 2.306 -3.494 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.979 1.761 -2.065 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.619 3.378 -2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.396 2.720 -0.707 1.00 0.00 H new ATOM 150 N ASP A 10 -4.806 2.011 -3.918 1.00 0.00 N ATOM 151 CA ASP A 10 -4.189 2.522 -5.125 1.00 0.00 C ATOM 152 C ASP A 10 -2.683 2.713 -4.957 1.00 0.00 C ATOM 153 O ASP A 10 -1.988 3.027 -5.920 1.00 0.00 O ATOM 154 CB ASP A 10 -4.849 3.843 -5.517 1.00 0.00 C ATOM 155 CG ASP A 10 -4.633 4.932 -4.485 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.204 6.036 -4.868 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.897 4.681 -3.289 1.00 0.00 O ATOM 0 H ASP A 10 -4.849 2.684 -3.153 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.337 1.788 -5.917 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.451 4.173 -6.477 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.919 3.684 -5.653 1.00 0.00 H new ATOM 162 N TRP A 11 -2.175 2.534 -3.744 1.00 0.00 N ATOM 163 CA TRP A 11 -0.736 2.597 -3.521 1.00 0.00 C ATOM 164 C TRP A 11 -0.178 1.181 -3.298 1.00 0.00 C ATOM 165 O TRP A 11 -0.950 0.242 -3.099 1.00 0.00 O ATOM 166 CB TRP A 11 -0.414 3.565 -2.358 1.00 0.00 C ATOM 167 CG TRP A 11 -0.744 3.101 -0.974 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.327 1.935 -0.592 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.505 3.840 0.226 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.458 1.900 0.768 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.953 3.054 1.296 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.053 5.089 0.494 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.861 3.475 2.616 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.143 5.508 1.804 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.308 4.702 2.851 1.00 0.00 C ATOM 0 H TRP A 11 -2.730 2.346 -2.909 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.241 2.999 -4.405 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.651 3.794 -2.393 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.947 4.499 -2.538 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.641 1.150 -1.265 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.868 1.134 1.303 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.408 5.717 -0.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.214 2.855 3.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.569 6.476 2.024 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.218 5.056 3.867 1.00 0.00 H new ATOM 186 N PRO A 12 1.155 0.988 -3.370 1.00 0.00 N ATOM 187 CA PRO A 12 1.766 -0.333 -3.184 1.00 0.00 C ATOM 188 C PRO A 12 1.810 -0.746 -1.715 1.00 0.00 C ATOM 189 O PRO A 12 1.259 -0.063 -0.856 1.00 0.00 O ATOM 190 CB PRO A 12 3.180 -0.140 -3.722 1.00 0.00 C ATOM 191 CG PRO A 12 3.476 1.300 -3.489 1.00 0.00 C ATOM 192 CD PRO A 12 2.167 2.026 -3.638 1.00 0.00 C ATOM 0 HA PRO A 12 1.204 -1.120 -3.687 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.893 -0.780 -3.203 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.239 -0.391 -4.781 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.897 1.455 -2.495 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.209 1.668 -4.207 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.087 2.854 -2.934 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.054 2.446 -4.638 1.00 0.00 H new ATOM 200 N CYS A 13 2.474 -1.857 -1.421 1.00 0.00 N ATOM 201 CA CYS A 13 2.588 -2.319 -0.046 1.00 0.00 C ATOM 202 C CYS A 13 3.912 -1.871 0.573 1.00 0.00 C ATOM 203 O CYS A 13 4.316 -2.363 1.623 1.00 0.00 O ATOM 204 CB CYS A 13 2.442 -3.840 0.026 1.00 0.00 C ATOM 205 SG CYS A 13 3.667 -4.767 -0.948 1.00 0.00 S ATOM 0 H CYS A 13 2.937 -2.449 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 13 1.779 -1.870 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.517 -4.150 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.444 -4.112 -0.317 1.00 0.00 H new ATOM 210 N TRP A 14 4.569 -0.913 -0.074 1.00 0.00 N ATOM 211 CA TRP A 14 5.865 -0.426 0.382 1.00 0.00 C ATOM 212 C TRP A 14 5.956 1.100 0.265 1.00 0.00 C ATOM 213 O TRP A 14 6.295 1.769 1.238 1.00 0.00 O ATOM 214 CB TRP A 14 6.995 -1.112 -0.401 1.00 0.00 C ATOM 215 CG TRP A 14 6.779 -1.118 -1.883 1.00 0.00 C ATOM 216 CD1 TRP A 14 6.085 -2.043 -2.600 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.236 -0.142 -2.822 1.00 0.00 C ATOM 218 NE1 TRP A 14 6.096 -1.709 -3.931 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.791 -0.545 -4.090 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.977 1.034 -2.713 1.00 0.00 C ATOM 221 CZ2 TRP A 14 7.059 0.184 -5.240 1.00 0.00 C ATOM 222 CZ3 TRP A 14 8.242 1.761 -3.852 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.781 1.335 -5.103 1.00 0.00 C ATOM 0 H TRP A 14 4.223 -0.458 -0.919 1.00 0.00 H new ATOM 0 HA TRP A 14 5.976 -0.678 1.437 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.936 -0.608 -0.181 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.095 -2.140 -0.053 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.597 -2.912 -2.183 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.656 -2.244 -4.680 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.337 1.369 -1.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.710 -0.147 -6.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.814 2.674 -3.779 1.00 0.00 H new ATOM 0 HH2 TRP A 14 8.001 1.929 -5.978 1.00 0.00 H new ATOM 234 N TYR A 15 5.622 1.619 -0.931 1.00 0.00 N ATOM 235 CA TYR A 15 5.613 3.067 -1.245 1.00 0.00 C ATOM 236 C TYR A 15 6.748 3.835 -0.566 1.00 0.00 C ATOM 237 O TYR A 15 6.592 4.409 0.511 1.00 0.00 O ATOM 238 CB TYR A 15 4.242 3.704 -0.952 1.00 0.00 C ATOM 239 CG TYR A 15 3.648 3.309 0.373 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.776 4.104 1.505 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.971 2.112 0.487 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.242 3.703 2.713 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.436 1.706 1.681 1.00 0.00 C ATOM 244 CZ TYR A 15 2.575 2.501 2.796 1.00 0.00 C ATOM 245 OH TYR A 15 2.041 2.097 3.998 1.00 0.00 O ATOM 0 H TYR A 15 5.346 1.037 -1.722 1.00 0.00 H new ATOM 0 HA TYR A 15 5.793 3.145 -2.317 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.344 4.789 -0.983 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.548 3.427 -1.746 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.299 5.046 1.439 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.861 1.482 -0.383 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.347 4.328 3.588 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.908 0.766 1.747 1.00 0.00 H new ATOM 0 HH TYR A 15 1.094 2.346 4.035 1.00 0.00 H new ATOM 255 N ARG A 16 7.892 3.841 -1.224 1.00 0.00 N ATOM 256 CA ARG A 16 9.098 4.436 -0.672 1.00 0.00 C ATOM 257 C ARG A 16 9.806 5.268 -1.728 1.00 0.00 C ATOM 258 O ARG A 16 9.676 4.991 -2.924 1.00 0.00 O ATOM 259 CB ARG A 16 10.025 3.330 -0.167 1.00 0.00 C ATOM 260 CG ARG A 16 9.422 2.500 0.953 1.00 0.00 C ATOM 261 CD ARG A 16 10.076 1.131 1.058 1.00 0.00 C ATOM 262 NE ARG A 16 9.502 0.333 2.143 1.00 0.00 N ATOM 263 CZ ARG A 16 9.766 -0.958 2.344 1.00 0.00 C ATOM 264 NH1 ARG A 16 10.610 -1.603 1.546 1.00 0.00 N ATOM 265 NH2 ARG A 16 9.185 -1.605 3.350 1.00 0.00 N ATOM 0 H ARG A 16 8.013 3.436 -2.152 1.00 0.00 H new ATOM 0 HA ARG A 16 8.827 5.088 0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.281 2.673 -0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.955 3.778 0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.535 3.030 1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.353 2.379 0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.957 0.599 0.114 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.147 1.252 1.224 1.00 0.00 H new ATOM 0 HE ARG A 16 8.859 0.794 2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.060 -1.110 0.775 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.808 -2.591 1.705 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.538 -1.113 3.967 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.386 -2.593 3.505 1.00 0.00 H new TER 279 ARG A 16