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= -0.565 X(o=-0.56,f=-0.88) USER MOD Single : A 7 HIS : no HD1:sc= -0.319 X(o=-0.32,f=0) USER MOD Single : A 15 TYR OH : rot 103:sc= 0.0523 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.030 -0.597 -7.748 1.00 0.00 N ATOM 2 CA PRO A 1 -0.146 -1.768 -7.584 1.00 0.00 C ATOM 3 C PRO A 1 -0.859 -2.869 -6.809 1.00 0.00 C ATOM 4 O PRO A 1 -2.000 -2.685 -6.380 1.00 0.00 O ATOM 5 CB PRO A 1 1.112 -1.332 -6.848 1.00 0.00 C ATOM 6 CG PRO A 1 0.909 0.125 -6.612 1.00 0.00 C ATOM 7 CD PRO A 1 -0.170 0.581 -7.570 1.00 0.00 C ATOM 0 H2 PRO A 1 -1.783 -0.608 -7.060 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.468 -0.595 -8.669 1.00 0.00 H new ATOM 0 HA PRO A 1 0.121 -2.165 -8.564 1.00 0.00 H new ATOM 0 HB2 PRO A 1 1.233 -1.874 -5.910 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.006 -1.519 -7.442 1.00 0.00 H new ATOM 0 HG2 PRO A 1 0.612 0.311 -5.580 1.00 0.00 H new ATOM 0 HG3 PRO A 1 1.834 0.676 -6.782 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -0.730 1.423 -7.164 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.255 0.909 -8.519 1.00 0.00 H new ATOM 17 N SER A 2 -0.185 -4.003 -6.632 1.00 0.00 N ATOM 18 CA SER A 2 -0.749 -5.136 -5.906 1.00 0.00 C ATOM 19 C SER A 2 -1.015 -4.785 -4.444 1.00 0.00 C ATOM 20 O SER A 2 -0.134 -4.282 -3.743 1.00 0.00 O ATOM 21 CB SER A 2 0.199 -6.333 -5.991 1.00 0.00 C ATOM 22 OG SER A 2 0.312 -6.796 -7.328 1.00 0.00 O ATOM 0 H SER A 2 0.759 -4.161 -6.985 1.00 0.00 H new ATOM 0 HA SER A 2 -1.702 -5.392 -6.369 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.182 -6.050 -5.616 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.167 -7.138 -5.353 1.00 0.00 H new ATOM 0 HG SER A 2 0.924 -7.561 -7.359 1.00 0.00 H new ATOM 28 N ILE A 3 -2.230 -5.047 -3.991 1.00 0.00 N ATOM 29 CA ILE A 3 -2.594 -4.799 -2.607 1.00 0.00 C ATOM 30 C ILE A 3 -2.300 -6.023 -1.752 1.00 0.00 C ATOM 31 O ILE A 3 -3.061 -6.989 -1.752 1.00 0.00 O ATOM 32 CB ILE A 3 -4.086 -4.455 -2.454 1.00 0.00 C ATOM 33 CG1 ILE A 3 -4.480 -3.345 -3.432 1.00 0.00 C ATOM 34 CG2 ILE A 3 -4.390 -4.040 -1.015 1.00 0.00 C ATOM 35 CD1 ILE A 3 -5.965 -3.065 -3.467 1.00 0.00 C ATOM 0 H ILE A 3 -2.982 -5.432 -4.563 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.999 -3.948 -2.277 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.675 -5.342 -2.687 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.953 -2.430 -3.161 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.147 -3.620 -4.433 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.449 -3.800 -0.922 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.143 -4.860 -0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.795 -3.164 -0.755 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.168 -2.268 -4.182 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.498 -3.967 -3.768 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.301 -2.759 -2.476 1.00 0.00 H new HETATM 47 N HCS A 4 -1.178 -5.987 -1.056 1.00 0.00 N HETATM 48 CA HCS A 4 -0.846 -7.033 -0.099 1.00 0.00 C HETATM 49 CB HCS A 4 0.615 -6.922 0.339 1.00 0.00 C HETATM 50 CG HCS A 4 1.582 -6.737 -0.815 1.00 0.00 C HETATM 51 SD HCS A 4 3.331 -6.633 -0.322 1.00 0.00 S HETATM 52 C HCS A 4 -1.758 -6.907 1.105 1.00 0.00 C HETATM 53 O HCS A 4 -2.520 -7.812 1.436 1.00 0.00 O HETATM 0 HG3 HCS A 4 1.462 -7.568 -1.510 1.00 0.00 H new HETATM 0 HG2 HCS A 4 1.315 -5.829 -1.355 1.00 0.00 H new HETATM 0 HCA HCS A 4 -0.986 -8.006 -0.570 1.00 0.00 H new HETATM 0 HB3 HCS A 4 0.717 -6.082 1.026 1.00 0.00 H new HETATM 0 HB2 HCS A 4 0.889 -7.821 0.892 1.00 0.00 H new HETATM 0 H HCS A 4 -0.468 -5.312 -1.340 1.00 0.00 H new ATOM 60 N HIS A 5 -1.674 -5.744 1.728 1.00 0.00 N ATOM 61 CA HIS A 5 -2.496 -5.368 2.867 1.00 0.00 C ATOM 62 C HIS A 5 -2.078 -3.971 3.283 1.00 0.00 C ATOM 63 O HIS A 5 -1.123 -3.782 4.029 1.00 0.00 O ATOM 64 CB HIS A 5 -2.390 -6.373 4.037 1.00 0.00 C ATOM 65 CG HIS A 5 -1.025 -6.520 4.646 1.00 0.00 C ATOM 66 ND1 HIS A 5 -0.666 -5.966 5.859 1.00 0.00 N ATOM 67 CD2 HIS A 5 0.061 -7.191 4.208 1.00 0.00 C ATOM 68 CE1 HIS A 5 0.583 -6.294 6.133 1.00 0.00 C ATOM 69 NE2 HIS A 5 1.045 -7.036 5.148 1.00 0.00 N ATOM 0 H HIS A 5 -1.016 -5.016 1.449 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.548 -5.383 2.580 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.086 -6.068 4.819 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.717 -7.351 3.683 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.140 -7.748 3.286 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.133 -6.003 7.016 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.984 -7.431 5.094 1.00 0.00 H new ATOM 78 N VAL A 6 -2.736 -2.983 2.717 1.00 0.00 N ATOM 79 CA VAL A 6 -2.318 -1.612 2.921 1.00 0.00 C ATOM 80 C VAL A 6 -3.513 -0.711 3.213 1.00 0.00 C ATOM 81 O VAL A 6 -4.659 -1.108 3.010 1.00 0.00 O ATOM 82 CB VAL A 6 -1.557 -1.049 1.706 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.258 -0.404 2.158 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.295 -2.125 0.663 1.00 0.00 C ATOM 0 H VAL A 6 -3.554 -3.100 2.118 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.646 -1.623 3.779 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.182 -0.289 1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.273 -0.009 1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.477 0.408 2.851 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.364 -1.148 2.656 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.756 -1.691 -0.180 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.697 -2.922 1.105 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.244 -2.534 0.316 1.00 0.00 H new ATOM 94 N HIS A 7 -3.237 0.494 3.703 1.00 0.00 N ATOM 95 CA HIS A 7 -4.278 1.485 3.972 1.00 0.00 C ATOM 96 C HIS A 7 -5.046 1.845 2.695 1.00 0.00 C ATOM 97 O HIS A 7 -6.243 1.585 2.593 1.00 0.00 O ATOM 98 CB HIS A 7 -3.642 2.733 4.596 1.00 0.00 C ATOM 99 CG HIS A 7 -4.584 3.872 4.837 1.00 0.00 C ATOM 100 ND1 HIS A 7 -5.350 4.000 5.974 1.00 0.00 N ATOM 101 CD2 HIS A 7 -4.863 4.949 4.072 1.00 0.00 C ATOM 102 CE1 HIS A 7 -6.065 5.107 5.895 1.00 0.00 C ATOM 103 NE2 HIS A 7 -5.789 5.704 4.748 1.00 0.00 N ATOM 0 H HIS A 7 -2.293 0.811 3.924 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.996 1.059 4.672 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.184 2.453 5.545 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.839 3.077 3.944 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.436 5.175 3.106 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.759 5.465 6.642 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.196 6.580 4.420 1.00 0.00 H new ATOM 112 N ARG A 8 -4.359 2.452 1.730 1.00 0.00 N ATOM 113 CA ARG A 8 -4.986 2.813 0.464 1.00 0.00 C ATOM 114 C ARG A 8 -5.098 1.590 -0.439 1.00 0.00 C ATOM 115 O ARG A 8 -4.304 0.657 -0.332 1.00 0.00 O ATOM 116 CB ARG A 8 -4.185 3.897 -0.266 1.00 0.00 C ATOM 117 CG ARG A 8 -3.827 5.101 0.585 1.00 0.00 C ATOM 118 CD ARG A 8 -3.322 6.235 -0.278 1.00 0.00 C ATOM 119 NE ARG A 8 -3.086 7.456 0.488 1.00 0.00 N ATOM 120 CZ ARG A 8 -2.910 8.653 -0.068 1.00 0.00 C ATOM 121 NH1 ARG A 8 -2.930 8.780 -1.390 1.00 0.00 N ATOM 122 NH2 ARG A 8 -2.710 9.720 0.697 1.00 0.00 N ATOM 0 H ARG A 8 -3.373 2.703 1.801 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.979 3.200 0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.266 3.454 -0.650 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.760 4.236 -1.128 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.701 5.428 1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.064 4.824 1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.396 5.931 -0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.047 6.438 -1.066 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.054 7.388 1.505 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.080 7.961 -1.979 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.795 9.697 -1.816 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.691 9.623 1.712 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.575 10.636 0.269 1.00 0.00 H new ATOM 136 N PRO A 9 -6.087 1.579 -1.336 1.00 0.00 N ATOM 137 CA PRO A 9 -6.262 0.516 -2.315 1.00 0.00 C ATOM 138 C PRO A 9 -5.597 0.853 -3.649 1.00 0.00 C ATOM 139 O PRO A 9 -5.719 0.115 -4.627 1.00 0.00 O ATOM 140 CB PRO A 9 -7.777 0.482 -2.464 1.00 0.00 C ATOM 141 CG PRO A 9 -8.209 1.905 -2.289 1.00 0.00 C ATOM 142 CD PRO A 9 -7.144 2.593 -1.461 1.00 0.00 C ATOM 0 HA PRO A 9 -5.814 -0.430 -2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.070 0.097 -3.441 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.234 -0.165 -1.716 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.322 2.395 -3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.177 1.956 -1.791 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.777 3.495 -1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.527 2.893 -0.486 1.00 0.00 H new ATOM 150 N ASP A 10 -4.901 1.981 -3.677 1.00 0.00 N ATOM 151 CA ASP A 10 -4.287 2.477 -4.902 1.00 0.00 C ATOM 152 C ASP A 10 -2.766 2.438 -4.811 1.00 0.00 C ATOM 153 O ASP A 10 -2.073 2.348 -5.821 1.00 0.00 O ATOM 154 CB ASP A 10 -4.763 3.906 -5.173 1.00 0.00 C ATOM 155 CG ASP A 10 -4.276 4.448 -6.503 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.818 4.034 -7.550 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.365 5.301 -6.504 1.00 0.00 O ATOM 0 H ASP A 10 -4.747 2.573 -2.861 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.589 1.830 -5.726 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.853 3.930 -5.153 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.415 4.558 -4.371 1.00 0.00 H new ATOM 162 N TRP A 11 -2.253 2.474 -3.589 1.00 0.00 N ATOM 163 CA TRP A 11 -0.812 2.513 -3.374 1.00 0.00 C ATOM 164 C TRP A 11 -0.294 1.107 -3.050 1.00 0.00 C ATOM 165 O TRP A 11 -1.086 0.221 -2.729 1.00 0.00 O ATOM 166 CB TRP A 11 -0.475 3.548 -2.277 1.00 0.00 C ATOM 167 CG TRP A 11 -0.791 3.159 -0.866 1.00 0.00 C ATOM 168 CD1 TRP A 11 -1.425 2.040 -0.417 1.00 0.00 C ATOM 169 CD2 TRP A 11 -0.466 3.923 0.294 1.00 0.00 C ATOM 170 NE1 TRP A 11 -1.519 2.070 0.945 1.00 0.00 N ATOM 171 CE2 TRP A 11 -0.930 3.209 1.409 1.00 0.00 C ATOM 172 CE3 TRP A 11 0.181 5.143 0.498 1.00 0.00 C ATOM 173 CZ2 TRP A 11 -0.772 3.674 2.705 1.00 0.00 C ATOM 174 CZ3 TRP A 11 0.338 5.601 1.787 1.00 0.00 C ATOM 175 CH2 TRP A 11 -0.132 4.864 2.875 1.00 0.00 C ATOM 0 H TRP A 11 -2.810 2.477 -2.734 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.304 2.835 -4.283 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.590 3.774 -2.338 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.010 4.470 -2.504 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.799 1.246 -1.046 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.960 1.354 1.523 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.551 5.716 -0.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.143 3.113 3.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.833 6.546 1.959 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.015 5.246 3.874 1.00 0.00 H new ATOM 186 N PRO A 12 1.026 0.862 -3.150 1.00 0.00 N ATOM 187 CA PRO A 12 1.596 -0.463 -2.895 1.00 0.00 C ATOM 188 C PRO A 12 1.662 -0.792 -1.408 1.00 0.00 C ATOM 189 O PRO A 12 1.151 -0.050 -0.577 1.00 0.00 O ATOM 190 CB PRO A 12 3.000 -0.352 -3.481 1.00 0.00 C ATOM 191 CG PRO A 12 3.348 1.086 -3.335 1.00 0.00 C ATOM 192 CD PRO A 12 2.063 1.846 -3.518 1.00 0.00 C ATOM 0 HA PRO A 12 0.995 -1.260 -3.332 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.705 -0.988 -2.946 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.020 -0.662 -4.526 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.782 1.284 -2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.087 1.386 -4.078 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.024 2.728 -2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.943 2.191 -4.545 1.00 0.00 H new ATOM 200 N CYS A 13 2.308 -1.900 -1.073 1.00 0.00 N ATOM 201 CA CYS A 13 2.441 -2.314 0.315 1.00 0.00 C ATOM 202 C CYS A 13 3.751 -1.794 0.912 1.00 0.00 C ATOM 203 O CYS A 13 4.142 -2.189 2.009 1.00 0.00 O ATOM 204 CB CYS A 13 2.395 -3.839 0.407 1.00 0.00 C ATOM 205 SG CYS A 13 3.745 -4.658 -0.502 1.00 0.00 S ATOM 0 H CYS A 13 2.748 -2.528 -1.745 1.00 0.00 H new ATOM 0 HA CYS A 13 1.612 -1.893 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.441 -4.134 1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.439 -4.191 0.018 1.00 0.00 H new ATOM 210 N TRP A 14 4.412 -0.895 0.190 1.00 0.00 N ATOM 211 CA TRP A 14 5.729 -0.407 0.588 1.00 0.00 C ATOM 212 C TRP A 14 5.859 1.106 0.364 1.00 0.00 C ATOM 213 O TRP A 14 6.247 1.829 1.278 1.00 0.00 O ATOM 214 CB TRP A 14 6.823 -1.170 -0.178 1.00 0.00 C ATOM 215 CG TRP A 14 6.563 -1.277 -1.649 1.00 0.00 C ATOM 216 CD1 TRP A 14 5.834 -2.236 -2.279 1.00 0.00 C ATOM 217 CD2 TRP A 14 7.023 -0.391 -2.669 1.00 0.00 C ATOM 218 NE1 TRP A 14 5.805 -1.997 -3.630 1.00 0.00 N ATOM 219 CE2 TRP A 14 6.533 -0.870 -3.896 1.00 0.00 C ATOM 220 CE3 TRP A 14 7.803 0.759 -2.656 1.00 0.00 C ATOM 221 CZ2 TRP A 14 6.794 -0.227 -5.100 1.00 0.00 C ATOM 222 CZ3 TRP A 14 8.061 1.401 -3.845 1.00 0.00 C ATOM 223 CH2 TRP A 14 7.559 0.907 -5.056 1.00 0.00 C ATOM 0 H TRP A 14 4.057 -0.489 -0.676 1.00 0.00 H new ATOM 0 HA TRP A 14 5.853 -0.588 1.656 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.779 -0.671 -0.022 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.915 -2.173 0.240 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.348 -3.066 -1.787 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.320 -2.567 -4.323 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.200 1.142 -1.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.408 -0.607 -6.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.660 2.300 -3.845 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.780 1.432 -5.974 1.00 0.00 H new ATOM 234 N TYR A 15 5.509 1.553 -0.854 1.00 0.00 N ATOM 235 CA TYR A 15 5.544 2.973 -1.267 1.00 0.00 C ATOM 236 C TYR A 15 6.736 3.738 -0.687 1.00 0.00 C ATOM 237 O TYR A 15 6.634 4.446 0.317 1.00 0.00 O ATOM 238 CB TYR A 15 4.214 3.689 -0.972 1.00 0.00 C ATOM 239 CG TYR A 15 3.642 3.387 0.391 1.00 0.00 C ATOM 240 CD1 TYR A 15 3.880 4.213 1.480 1.00 0.00 C ATOM 241 CD2 TYR A 15 2.885 2.246 0.588 1.00 0.00 C ATOM 242 CE1 TYR A 15 3.379 3.907 2.726 1.00 0.00 C ATOM 243 CE2 TYR A 15 2.378 1.934 1.824 1.00 0.00 C ATOM 244 CZ TYR A 15 2.628 2.763 2.896 1.00 0.00 C ATOM 245 OH TYR A 15 2.125 2.453 4.139 1.00 0.00 O ATOM 0 H TYR A 15 5.188 0.930 -1.595 1.00 0.00 H new ATOM 0 HA TYR A 15 5.683 2.966 -2.348 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.365 4.765 -1.061 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.485 3.406 -1.731 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.467 5.110 1.349 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.690 1.589 -0.246 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.573 4.559 3.565 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.785 1.041 1.956 1.00 0.00 H new ATOM 0 HH TYR A 15 1.172 2.679 4.172 1.00 0.00 H new ATOM 255 N ARG A 16 7.868 3.591 -1.350 1.00 0.00 N ATOM 256 CA ARG A 16 9.120 4.171 -0.895 1.00 0.00 C ATOM 257 C ARG A 16 9.767 4.978 -2.011 1.00 0.00 C ATOM 258 O ARG A 16 9.774 4.544 -3.166 1.00 0.00 O ATOM 259 CB ARG A 16 10.061 3.054 -0.446 1.00 0.00 C ATOM 260 CG ARG A 16 9.541 2.268 0.746 1.00 0.00 C ATOM 261 CD ARG A 16 10.245 0.930 0.881 1.00 0.00 C ATOM 262 NE ARG A 16 9.827 0.212 2.084 1.00 0.00 N ATOM 263 CZ ARG A 16 10.050 -1.083 2.295 1.00 0.00 C ATOM 264 NH1 ARG A 16 10.688 -1.808 1.382 1.00 0.00 N ATOM 265 NH2 ARG A 16 9.632 -1.646 3.422 1.00 0.00 N ATOM 0 H ARG A 16 7.946 3.065 -2.221 1.00 0.00 H new ATOM 0 HA ARG A 16 8.920 4.839 -0.057 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.224 2.370 -1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 16 11.030 3.485 -0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.685 2.849 1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.469 2.107 0.637 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.035 0.319 0.003 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.323 1.088 0.909 1.00 0.00 H new ATOM 0 HE ARG A 16 9.334 0.736 2.807 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.008 -1.372 0.517 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.858 -2.800 1.546 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.143 -1.087 4.121 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.800 -2.638 3.589 1.00 0.00 H new TER 279 ARG A 16