USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 hydrogens (0 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 Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -66:sc= 0.985 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.898 5.792 -4.097 1.00 20.00 N ATOM 16 CA ALA A 2 25.692 4.380 -3.756 1.00 20.00 C ATOM 17 C ALA A 2 25.820 4.062 -2.248 1.00 20.00 C ATOM 18 O ALA A 2 25.919 2.895 -1.874 1.00 20.00 O ATOM 19 CB ALA A 2 26.621 3.536 -4.641 1.00 20.00 C ATOM 0 HA ALA A 2 24.654 4.120 -3.965 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.487 2.480 -4.406 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.380 3.708 -5.690 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.657 3.820 -4.456 1.00 20.00 H new ATOM 25 N TYR A 3 25.822 5.078 -1.373 1.00 20.00 N ATOM 26 CA TYR A 3 26.121 4.963 0.062 1.00 20.00 C ATOM 27 C TYR A 3 25.196 3.986 0.808 1.00 20.00 C ATOM 28 O TYR A 3 25.663 3.160 1.593 1.00 20.00 O ATOM 29 CB TYR A 3 26.078 6.359 0.701 1.00 20.00 C ATOM 30 CG TYR A 3 26.745 6.420 2.061 1.00 20.00 C ATOM 31 CD1 TYR A 3 28.152 6.409 2.137 1.00 20.00 C ATOM 32 CD2 TYR A 3 25.976 6.494 3.240 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.793 6.449 3.388 1.00 20.00 C ATOM 34 CE2 TYR A 3 26.616 6.559 4.493 1.00 20.00 C ATOM 35 CZ TYR A 3 28.026 6.524 4.569 1.00 20.00 C ATOM 36 OH TYR A 3 28.650 6.554 5.777 1.00 20.00 O ATOM 0 H TYR A 3 25.608 6.035 -1.654 1.00 20.00 H new ATOM 0 HA TYR A 3 27.122 4.540 0.152 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.564 7.071 0.034 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.039 6.673 0.800 1.00 20.00 H new ATOM 0 HD1 TYR A 3 28.740 6.370 1.232 1.00 20.00 H new ATOM 0 HD2 TYR A 3 24.898 6.501 3.183 1.00 20.00 H new ATOM 0 HE1 TYR A 3 29.871 6.422 3.444 1.00 20.00 H new ATOM 0 HE2 TYR A 3 26.028 6.636 5.396 1.00 20.00 H new ATOM 0 HH TYR A 3 27.980 6.607 6.490 1.00 20.00 H new ATOM 46 N ALA A 4 23.889 4.035 0.521 1.00 20.00 N ATOM 47 CA ALA A 4 22.904 3.092 1.048 1.00 20.00 C ATOM 48 C ALA A 4 23.273 1.633 0.719 1.00 20.00 C ATOM 49 O ALA A 4 23.225 0.765 1.590 1.00 20.00 O ATOM 50 CB ALA A 4 21.526 3.472 0.488 1.00 20.00 C ATOM 0 H ALA A 4 23.484 4.742 -0.093 1.00 20.00 H new ATOM 0 HA ALA A 4 22.886 3.155 2.136 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.775 2.780 0.869 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.275 4.487 0.797 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.549 3.420 -0.601 1.00 20.00 H new ATOM 56 N GLN A 5 23.677 1.369 -0.531 1.00 20.00 N ATOM 57 CA GLN A 5 24.107 0.047 -0.986 1.00 20.00 C ATOM 58 C GLN A 5 25.464 -0.346 -0.384 1.00 20.00 C ATOM 59 O GLN A 5 25.612 -1.461 0.108 1.00 20.00 O ATOM 60 CB GLN A 5 24.136 0.029 -2.525 1.00 20.00 C ATOM 61 CG GLN A 5 23.782 -1.355 -3.103 1.00 20.00 C ATOM 62 CD GLN A 5 22.728 -1.256 -4.204 1.00 20.00 C ATOM 63 OE1 GLN A 5 22.983 -1.501 -5.371 1.00 20.00 O ATOM 64 NE2 GLN A 5 21.504 -0.879 -3.876 1.00 20.00 N ATOM 0 H GLN A 5 23.713 2.080 -1.262 1.00 20.00 H new ATOM 0 HA GLN A 5 23.393 -0.699 -0.638 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.434 0.770 -2.908 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.128 0.321 -2.870 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.682 -1.823 -3.502 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.414 -1.999 -2.304 1.00 20.00 H new ATOM 0 HE21 GLN A 5 21.278 -0.671 -2.903 1.00 20.00 H new ATOM 0 HE22 GLN A 5 20.786 -0.796 -4.596 1.00 20.00 H new ATOM 73 N TRP A 6 26.418 0.595 -0.347 1.00 20.00 N ATOM 74 CA TRP A 6 27.732 0.441 0.281 1.00 20.00 C ATOM 75 C TRP A 6 27.614 -0.074 1.721 1.00 20.00 C ATOM 76 O TRP A 6 28.247 -1.068 2.073 1.00 20.00 O ATOM 77 CB TRP A 6 28.492 1.776 0.219 1.00 20.00 C ATOM 78 CG TRP A 6 29.901 1.707 0.713 1.00 20.00 C ATOM 79 CD1 TRP A 6 30.945 1.258 -0.014 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.450 2.071 2.018 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.078 1.232 0.771 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.838 1.735 2.028 1.00 20.00 C ATOM 83 CE3 TRP A 6 29.925 2.651 3.194 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.659 1.942 3.146 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.744 2.885 4.316 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.107 2.535 4.294 1.00 20.00 C ATOM 0 H TRP A 6 26.289 1.515 -0.769 1.00 20.00 H new ATOM 0 HA TRP A 6 28.297 -0.310 -0.272 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.498 2.129 -0.812 1.00 20.00 H new ATOM 0 HB3 TRP A 6 27.950 2.517 0.807 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.900 0.964 -1.052 1.00 20.00 H new ATOM 0 HE1 TRP A 6 32.984 0.882 0.458 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.880 2.919 3.234 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.699 1.650 3.125 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.322 3.337 5.201 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.728 2.722 5.158 1.00 20.00 H new ATOM 97 N LEU A 7 26.758 0.559 2.535 1.00 20.00 N ATOM 98 CA LEU A 7 26.443 0.087 3.884 1.00 20.00 C ATOM 99 C LEU A 7 25.789 -1.304 3.873 1.00 20.00 C ATOM 100 O LEU A 7 26.198 -2.162 4.654 1.00 20.00 O ATOM 101 CB LEU A 7 25.544 1.109 4.597 1.00 20.00 C ATOM 102 CG LEU A 7 26.222 2.461 4.891 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.156 3.452 5.360 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.306 2.357 5.970 1.00 20.00 C ATOM 0 H LEU A 7 26.266 1.413 2.273 1.00 20.00 H new ATOM 0 HA LEU A 7 27.380 -0.010 4.432 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.660 1.286 3.985 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.200 0.678 5.537 1.00 20.00 H new ATOM 0 HG LEU A 7 26.704 2.794 3.972 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.622 4.414 5.572 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.406 3.576 4.579 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.679 3.073 6.264 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.749 3.339 6.136 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.862 1.998 6.898 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.078 1.660 5.644 1.00 20.00 H new ATOM 116 N LYS A 8 24.814 -1.551 2.981 1.00 20.00 N ATOM 117 CA LYS A 8 24.118 -2.842 2.838 1.00 20.00 C ATOM 118 C LYS A 8 25.077 -4.014 2.581 1.00 20.00 C ATOM 119 O LYS A 8 24.900 -5.076 3.170 1.00 20.00 O ATOM 120 CB LYS A 8 23.073 -2.743 1.715 1.00 20.00 C ATOM 121 CG LYS A 8 21.957 -3.788 1.847 1.00 20.00 C ATOM 122 CD LYS A 8 21.062 -3.793 0.593 1.00 20.00 C ATOM 123 CE LYS A 8 19.569 -3.696 0.929 1.00 20.00 C ATOM 124 NZ LYS A 8 19.059 -4.932 1.567 1.00 20.00 N ATOM 0 H LYS A 8 24.481 -0.844 2.326 1.00 20.00 H new ATOM 0 HA LYS A 8 23.624 -3.052 3.787 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.633 -1.746 1.721 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.568 -2.867 0.752 1.00 20.00 H new ATOM 0 HG2 LYS A 8 22.393 -4.776 1.992 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.354 -3.573 2.729 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.340 -2.958 -0.050 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.244 -4.706 0.026 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.402 -2.850 1.595 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.005 -3.500 0.017 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.046 -4.822 1.777 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 19.194 -5.737 0.922 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 19.579 -5.106 2.451 1.00 20.00 H new ATOM 138 N ASP A 9 26.097 -3.812 1.738 1.00 20.00 N ATOM 139 CA ASP A 9 27.173 -4.780 1.477 1.00 20.00 C ATOM 140 C ASP A 9 28.139 -4.982 2.669 1.00 20.00 C ATOM 141 O ASP A 9 29.018 -5.847 2.591 1.00 20.00 O ATOM 142 CB ASP A 9 27.989 -4.331 0.246 1.00 20.00 C ATOM 143 CG ASP A 9 27.275 -4.500 -1.098 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.841 -5.640 -1.372 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.258 -3.514 -1.873 1.00 20.00 O ATOM 0 H ASP A 9 26.201 -2.949 1.204 1.00 20.00 H new ATOM 0 HA ASP A 9 26.681 -5.737 1.301 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.257 -3.282 0.369 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.920 -4.897 0.220 1.00 20.00 H new ATOM 150 N GLY A 10 28.047 -4.179 3.742 1.00 20.00 N ATOM 151 CA GLY A 10 28.937 -4.232 4.911 1.00 20.00 C ATOM 152 C GLY A 10 29.993 -3.117 4.984 1.00 20.00 C ATOM 153 O GLY A 10 30.875 -3.180 5.842 1.00 20.00 O ATOM 0 H GLY A 10 27.332 -3.456 3.821 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.327 -4.192 5.813 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.448 -5.195 4.914 1.00 20.00 H new ATOM 157 N GLY A 11 29.928 -2.109 4.105 1.00 20.00 N ATOM 158 CA GLY A 11 30.815 -0.947 4.045 1.00 20.00 C ATOM 159 C GLY A 11 32.310 -1.303 4.108 1.00 20.00 C ATOM 160 O GLY A 11 32.822 -1.889 3.150 1.00 20.00 O ATOM 0 H GLY A 11 29.214 -2.084 3.377 1.00 20.00 H new ATOM 0 HA2 GLY A 11 30.620 -0.400 3.123 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.576 -0.276 4.870 1.00 20.00 H new ATOM 164 N PRO A 12 33.031 -0.992 5.209 1.00 20.00 N ATOM 165 CA PRO A 12 34.436 -1.373 5.371 1.00 20.00 C ATOM 166 C PRO A 12 34.696 -2.880 5.227 1.00 20.00 C ATOM 167 O PRO A 12 35.781 -3.266 4.799 1.00 20.00 O ATOM 168 CB PRO A 12 34.853 -0.890 6.767 1.00 20.00 C ATOM 169 CG PRO A 12 33.831 0.190 7.112 1.00 20.00 C ATOM 170 CD PRO A 12 32.569 -0.282 6.396 1.00 20.00 C ATOM 0 HA PRO A 12 35.022 -0.914 4.574 1.00 20.00 H new ATOM 0 HB2 PRO A 12 34.833 -1.704 7.492 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.868 -0.491 6.764 1.00 20.00 H new ATOM 0 HG2 PRO A 12 33.677 0.270 8.188 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.149 1.172 6.762 1.00 20.00 H new ATOM 0 HD2 PRO A 12 31.976 -0.935 7.037 1.00 20.00 H new ATOM 0 HD3 PRO A 12 31.934 0.561 6.125 1.00 20.00 H new ATOM 178 N SER A 13 33.711 -3.733 5.552 1.00 20.00 N ATOM 179 CA SER A 13 33.831 -5.192 5.448 1.00 20.00 C ATOM 180 C SER A 13 33.882 -5.685 3.999 1.00 20.00 C ATOM 181 O SER A 13 34.467 -6.733 3.735 1.00 20.00 O ATOM 182 CB SER A 13 32.640 -5.856 6.146 1.00 20.00 C ATOM 183 OG SER A 13 32.829 -7.255 6.231 1.00 20.00 O ATOM 0 H SER A 13 32.802 -3.424 5.897 1.00 20.00 H new ATOM 0 HA SER A 13 34.772 -5.464 5.926 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.519 -5.439 7.146 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.723 -5.640 5.597 1.00 20.00 H new ATOM 0 HG SER A 13 32.060 -7.662 6.681 1.00 20.00 H new ATOM 189 N SER A 14 33.239 -4.970 3.071 1.00 20.00 N ATOM 190 CA SER A 14 33.126 -5.350 1.660 1.00 20.00 C ATOM 191 C SER A 14 34.370 -4.975 0.847 1.00 20.00 C ATOM 192 O SER A 14 34.571 -5.494 -0.248 1.00 20.00 O ATOM 193 CB SER A 14 31.940 -4.615 1.026 1.00 20.00 C ATOM 194 OG SER A 14 30.930 -4.289 1.952 1.00 20.00 O ATOM 0 H SER A 14 32.771 -4.089 3.286 1.00 20.00 H new ATOM 0 HA SER A 14 33.000 -6.432 1.640 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.298 -3.701 0.552 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.515 -5.237 0.238 1.00 20.00 H new ATOM 0 HG SER A 14 30.516 -5.111 2.288 1.00 20.00 H new ATOM 200 N GLY A 15 35.165 -4.016 1.340 1.00 20.00 N ATOM 201 CA GLY A 15 36.423 -3.554 0.746 1.00 20.00 C ATOM 202 C GLY A 15 36.284 -2.566 -0.421 1.00 20.00 C ATOM 203 O GLY A 15 37.262 -1.912 -0.778 1.00 20.00 O ATOM 0 H GLY A 15 34.937 -3.520 2.202 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.021 -3.084 1.527 1.00 20.00 H new ATOM 0 HA3 GLY A 15 36.980 -4.424 0.398 1.00 20.00 H new ATOM 207 N ARG A 16 35.086 -2.419 -1.006 1.00 20.00 N ATOM 208 CA ARG A 16 34.781 -1.393 -2.016 1.00 20.00 C ATOM 209 C ARG A 16 34.948 0.026 -1.432 1.00 20.00 C ATOM 210 O ARG A 16 34.386 0.289 -0.367 1.00 20.00 O ATOM 211 CB ARG A 16 33.387 -1.615 -2.638 1.00 20.00 C ATOM 212 CG ARG A 16 32.205 -1.783 -1.657 1.00 20.00 C ATOM 213 CD ARG A 16 31.382 -3.062 -1.886 1.00 20.00 C ATOM 214 NE ARG A 16 30.526 -2.992 -3.085 1.00 20.00 N ATOM 215 CZ ARG A 16 30.748 -3.506 -4.290 1.00 20.00 C ATOM 216 NH1 ARG A 16 31.822 -4.210 -4.572 1.00 20.00 N ATOM 217 NH2 ARG A 16 29.877 -3.313 -5.250 1.00 20.00 N ATOM 0 H ARG A 16 34.290 -3.018 -0.788 1.00 20.00 H new ATOM 0 HA ARG A 16 35.503 -1.489 -2.827 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.168 -0.771 -3.292 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.434 -2.503 -3.269 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.590 -1.788 -0.637 1.00 20.00 H new ATOM 0 HG3 ARG A 16 31.547 -0.919 -1.745 1.00 20.00 H new ATOM 0 HD2 ARG A 16 32.059 -3.911 -1.979 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.758 -3.247 -1.012 1.00 20.00 H new ATOM 0 HE ARG A 16 29.649 -2.483 -2.975 1.00 20.00 H new ATOM 0 HH11 ARG A 16 32.524 -4.380 -3.852 1.00 20.00 H new ATOM 0 HH12 ARG A 16 31.953 -4.587 -5.511 1.00 20.00 H new ATOM 0 HH21 ARG A 16 29.032 -2.770 -5.071 1.00 20.00 H new ATOM 0 HH22 ARG A 16 30.044 -3.706 -6.176 1.00 20.00 H new ATOM 231 N PRO A 17 35.690 0.947 -2.086 1.00 20.00 N ATOM 232 CA PRO A 17 35.827 2.334 -1.631 1.00 20.00 C ATOM 233 C PRO A 17 34.462 3.026 -1.409 1.00 20.00 C ATOM 234 O PRO A 17 33.582 2.892 -2.264 1.00 20.00 O ATOM 235 CB PRO A 17 36.640 3.051 -2.718 1.00 20.00 C ATOM 236 CG PRO A 17 37.432 1.928 -3.382 1.00 20.00 C ATOM 237 CD PRO A 17 36.489 0.732 -3.285 1.00 20.00 C ATOM 0 HA PRO A 17 36.322 2.369 -0.661 1.00 20.00 H new ATOM 0 HB2 PRO A 17 35.992 3.560 -3.432 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.299 3.807 -2.291 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.676 2.165 -4.417 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.374 1.741 -2.867 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.855 0.662 -4.169 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.048 -0.201 -3.219 1.00 20.00 H new ATOM 245 N PRO A 18 34.259 3.765 -0.298 1.00 20.00 N ATOM 246 CA PRO A 18 33.016 4.496 -0.052 1.00 20.00 C ATOM 247 C PRO A 18 32.781 5.614 -1.086 1.00 20.00 C ATOM 248 O PRO A 18 33.707 6.372 -1.380 1.00 20.00 O ATOM 249 CB PRO A 18 33.117 5.062 1.369 1.00 20.00 C ATOM 250 CG PRO A 18 34.609 5.026 1.691 1.00 20.00 C ATOM 251 CD PRO A 18 35.148 3.873 0.847 1.00 20.00 C ATOM 0 HA PRO A 18 32.160 3.828 -0.150 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.724 6.078 1.420 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.544 4.463 2.076 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.094 5.968 1.435 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.783 4.857 2.754 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.172 4.068 0.529 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.163 2.945 1.418 1.00 20.00 H new ATOM 259 N PRO A 19 31.554 5.747 -1.628 1.00 20.00 N ATOM 260 CA PRO A 19 31.200 6.797 -2.577 1.00 20.00 C ATOM 261 C PRO A 19 30.925 8.124 -1.849 1.00 20.00 C ATOM 262 O PRO A 19 29.928 8.244 -1.133 1.00 20.00 O ATOM 263 CB PRO A 19 29.962 6.265 -3.304 1.00 20.00 C ATOM 264 CG PRO A 19 29.260 5.433 -2.229 1.00 20.00 C ATOM 265 CD PRO A 19 30.410 4.873 -1.397 1.00 20.00 C ATOM 0 HA PRO A 19 32.005 7.018 -3.278 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.328 7.074 -3.666 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.232 5.660 -4.170 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.589 6.043 -1.625 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.659 4.637 -2.668 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.148 4.849 -0.339 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.639 3.849 -1.692 1.00 20.00 H new