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= 0.00184 K(o=0.0018,f=-2.6!) 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 144:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.053 6.305 -3.334 1.00 20.00 N ATOM 16 CA ALA A 2 25.141 4.849 -3.196 1.00 20.00 C ATOM 17 C ALA A 2 25.447 4.386 -1.752 1.00 20.00 C ATOM 18 O ALA A 2 25.676 3.197 -1.533 1.00 20.00 O ATOM 19 CB ALA A 2 26.162 4.325 -4.217 1.00 20.00 C ATOM 0 HA ALA A 2 24.163 4.418 -3.409 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.241 3.241 -4.129 1.00 20.00 H new ATOM 0 HB2 ALA A 2 25.835 4.584 -5.224 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.135 4.777 -4.023 1.00 20.00 H new ATOM 25 N TYR A 3 25.449 5.288 -0.758 1.00 20.00 N ATOM 26 CA TYR A 3 25.882 5.015 0.617 1.00 20.00 C ATOM 27 C TYR A 3 25.035 3.930 1.298 1.00 20.00 C ATOM 28 O TYR A 3 25.573 3.042 1.959 1.00 20.00 O ATOM 29 CB TYR A 3 25.864 6.325 1.419 1.00 20.00 C ATOM 30 CG TYR A 3 26.641 6.243 2.718 1.00 20.00 C ATOM 31 CD1 TYR A 3 28.047 6.346 2.692 1.00 20.00 C ATOM 32 CD2 TYR A 3 25.972 6.053 3.942 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.790 6.211 3.879 1.00 20.00 C ATOM 34 CE2 TYR A 3 26.710 5.945 5.135 1.00 20.00 C ATOM 35 CZ TYR A 3 28.120 5.991 5.103 1.00 20.00 C ATOM 36 OH TYR A 3 28.822 5.797 6.250 1.00 20.00 O ATOM 0 H TYR A 3 25.141 6.251 -0.894 1.00 20.00 H new ATOM 0 HA TYR A 3 26.898 4.622 0.583 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.279 7.124 0.805 1.00 20.00 H new ATOM 0 HB3 TYR A 3 24.831 6.595 1.638 1.00 20.00 H new ATOM 0 HD1 TYR A 3 28.556 6.529 1.757 1.00 20.00 H new ATOM 0 HD2 TYR A 3 24.894 5.990 3.965 1.00 20.00 H new ATOM 0 HE1 TYR A 3 29.868 6.275 3.855 1.00 20.00 H new ATOM 0 HE2 TYR A 3 26.196 5.827 6.078 1.00 20.00 H new ATOM 0 HH TYR A 3 28.200 5.662 6.995 1.00 20.00 H new ATOM 46 N ALA A 4 23.715 3.946 1.070 1.00 20.00 N ATOM 47 CA ALA A 4 22.795 2.907 1.532 1.00 20.00 C ATOM 48 C ALA A 4 23.220 1.507 1.034 1.00 20.00 C ATOM 49 O ALA A 4 23.259 0.555 1.817 1.00 20.00 O ATOM 50 CB ALA A 4 21.380 3.261 1.058 1.00 20.00 C ATOM 0 H ALA A 4 23.253 4.693 0.552 1.00 20.00 H new ATOM 0 HA ALA A 4 22.816 2.866 2.621 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.681 2.495 1.395 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.088 4.226 1.472 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.364 3.314 -0.031 1.00 20.00 H new ATOM 56 N GLN A 5 23.564 1.399 -0.246 1.00 20.00 N ATOM 57 CA GLN A 5 24.041 0.148 -0.846 1.00 20.00 C ATOM 58 C GLN A 5 25.446 -0.205 -0.351 1.00 20.00 C ATOM 59 O GLN A 5 25.683 -1.359 0.005 1.00 20.00 O ATOM 60 CB GLN A 5 23.983 0.256 -2.374 1.00 20.00 C ATOM 61 CG GLN A 5 23.919 -1.140 -3.007 1.00 20.00 C ATOM 62 CD GLN A 5 23.843 -1.046 -4.523 1.00 20.00 C ATOM 63 OE1 GLN A 5 24.853 -1.128 -5.210 1.00 20.00 O ATOM 64 NE2 GLN A 5 22.655 -0.850 -5.073 1.00 20.00 N ATOM 0 H GLN A 5 23.521 2.178 -0.903 1.00 20.00 H new ATOM 0 HA GLN A 5 23.388 -0.667 -0.535 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.110 0.837 -2.671 1.00 20.00 H new ATOM 0 HB3 GLN A 5 24.860 0.789 -2.741 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.799 -1.715 -2.718 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.049 -1.676 -2.628 1.00 20.00 H new ATOM 0 HE21 GLN A 5 21.825 -0.784 -4.484 1.00 20.00 H new ATOM 0 HE22 GLN A 5 22.570 -0.765 -6.086 1.00 20.00 H new ATOM 73 N TRP A 6 26.353 0.772 -0.244 1.00 20.00 N ATOM 74 CA TRP A 6 27.686 0.587 0.331 1.00 20.00 C ATOM 75 C TRP A 6 27.619 -0.091 1.707 1.00 20.00 C ATOM 76 O TRP A 6 28.294 -1.095 1.925 1.00 20.00 O ATOM 77 CB TRP A 6 28.425 1.930 0.393 1.00 20.00 C ATOM 78 CG TRP A 6 29.842 1.828 0.857 1.00 20.00 C ATOM 79 CD1 TRP A 6 30.871 1.376 0.108 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.406 2.151 2.168 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.021 1.370 0.869 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.804 1.875 2.128 1.00 20.00 C ATOM 83 CE3 TRP A 6 29.889 2.647 3.386 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.656 2.118 3.211 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.732 2.874 4.493 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.115 2.630 4.402 1.00 20.00 C ATOM 0 H TRP A 6 26.177 1.726 -0.559 1.00 20.00 H new ATOM 0 HA TRP A 6 28.251 -0.082 -0.318 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.410 2.386 -0.597 1.00 20.00 H new ATOM 0 HB3 TRP A 6 27.883 2.600 1.061 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.804 1.068 -0.925 1.00 20.00 H new ATOM 0 HE1 TRP A 6 32.924 1.031 0.537 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.833 2.855 3.470 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.714 1.915 3.132 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.313 3.238 5.419 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.758 2.836 5.245 1.00 20.00 H new ATOM 97 N LEU A 7 26.754 0.396 2.607 1.00 20.00 N ATOM 98 CA LEU A 7 26.497 -0.254 3.896 1.00 20.00 C ATOM 99 C LEU A 7 25.960 -1.689 3.740 1.00 20.00 C ATOM 100 O LEU A 7 26.440 -2.581 4.443 1.00 20.00 O ATOM 101 CB LEU A 7 25.534 0.602 4.735 1.00 20.00 C ATOM 102 CG LEU A 7 26.086 1.979 5.155 1.00 20.00 C ATOM 103 CD1 LEU A 7 24.943 2.787 5.773 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.229 1.879 6.171 1.00 20.00 C ATOM 0 H LEU A 7 26.215 1.249 2.461 1.00 20.00 H new ATOM 0 HA LEU A 7 27.452 -0.336 4.415 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.616 0.753 4.167 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.265 0.046 5.633 1.00 20.00 H new ATOM 0 HG LEU A 7 26.489 2.461 4.264 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.313 3.766 6.077 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.147 2.912 5.039 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.554 2.259 6.644 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.576 2.880 6.428 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.873 1.376 7.070 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.052 1.310 5.738 1.00 20.00 H new ATOM 116 N LYS A 8 25.017 -1.940 2.815 1.00 20.00 N ATOM 117 CA LYS A 8 24.483 -3.289 2.536 1.00 20.00 C ATOM 118 C LYS A 8 25.564 -4.301 2.142 1.00 20.00 C ATOM 119 O LYS A 8 25.479 -5.450 2.564 1.00 20.00 O ATOM 120 CB LYS A 8 23.375 -3.256 1.468 1.00 20.00 C ATOM 121 CG LYS A 8 22.092 -2.558 1.958 1.00 20.00 C ATOM 122 CD LYS A 8 20.852 -3.458 1.864 1.00 20.00 C ATOM 123 CE LYS A 8 20.415 -3.649 0.407 1.00 20.00 C ATOM 124 NZ LYS A 8 19.157 -4.428 0.318 1.00 20.00 N ATOM 0 H LYS A 8 24.601 -1.211 2.236 1.00 20.00 H new ATOM 0 HA LYS A 8 24.054 -3.628 3.479 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.747 -2.742 0.582 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.136 -4.276 1.168 1.00 20.00 H new ATOM 0 HG2 LYS A 8 22.228 -2.242 2.992 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.926 -1.656 1.368 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.069 -4.428 2.312 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.036 -3.018 2.437 1.00 20.00 H new ATOM 0 HE2 LYS A 8 20.276 -2.676 -0.064 1.00 20.00 H new ATOM 0 HE3 LYS A 8 21.202 -4.161 -0.146 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.888 -4.540 -0.680 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 19.298 -5.365 0.746 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.401 -3.926 0.826 1.00 20.00 H new ATOM 138 N ASP A 9 26.600 -3.884 1.410 1.00 20.00 N ATOM 139 CA ASP A 9 27.783 -4.707 1.109 1.00 20.00 C ATOM 140 C ASP A 9 28.741 -4.907 2.307 1.00 20.00 C ATOM 141 O ASP A 9 29.874 -5.344 2.113 1.00 20.00 O ATOM 142 CB ASP A 9 28.530 -4.112 -0.094 1.00 20.00 C ATOM 143 CG ASP A 9 27.705 -4.222 -1.368 1.00 20.00 C ATOM 144 OD1 ASP A 9 27.655 -5.327 -1.946 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.171 -3.170 -1.781 1.00 20.00 O ATOM 0 H ASP A 9 26.645 -2.951 1.001 1.00 20.00 H new ATOM 0 HA ASP A 9 27.414 -5.705 0.870 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.763 -3.065 0.102 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.480 -4.630 -0.227 1.00 20.00 H new ATOM 150 N GLY A 10 28.346 -4.588 3.546 1.00 20.00 N ATOM 151 CA GLY A 10 29.237 -4.661 4.710 1.00 20.00 C ATOM 152 C GLY A 10 30.123 -3.419 4.859 1.00 20.00 C ATOM 153 O GLY A 10 31.180 -3.483 5.491 1.00 20.00 O ATOM 0 H GLY A 10 27.402 -4.273 3.769 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.639 -4.785 5.613 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.869 -5.544 4.623 1.00 20.00 H new ATOM 157 N GLY A 11 29.715 -2.296 4.255 1.00 20.00 N ATOM 158 CA GLY A 11 30.439 -1.029 4.255 1.00 20.00 C ATOM 159 C GLY A 11 31.878 -1.195 3.750 1.00 20.00 C ATOM 160 O GLY A 11 32.079 -1.652 2.622 1.00 20.00 O ATOM 0 H GLY A 11 28.839 -2.248 3.735 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.914 -0.310 3.626 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.453 -0.618 5.265 1.00 20.00 H new ATOM 164 N PRO A 12 32.899 -0.859 4.561 1.00 20.00 N ATOM 165 CA PRO A 12 34.293 -0.947 4.140 1.00 20.00 C ATOM 166 C PRO A 12 34.829 -2.391 4.113 1.00 20.00 C ATOM 167 O PRO A 12 35.915 -2.623 3.585 1.00 20.00 O ATOM 168 CB PRO A 12 35.050 -0.064 5.140 1.00 20.00 C ATOM 169 CG PRO A 12 34.231 -0.170 6.427 1.00 20.00 C ATOM 170 CD PRO A 12 32.800 -0.398 5.941 1.00 20.00 C ATOM 0 HA PRO A 12 34.420 -0.611 3.111 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.071 -0.415 5.288 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.114 0.967 4.792 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.576 -0.994 7.052 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.309 0.738 7.025 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.293 -1.137 6.561 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.219 0.522 6.002 1.00 20.00 H new ATOM 178 N SER A 13 34.088 -3.372 4.654 1.00 20.00 N ATOM 179 CA SER A 13 34.579 -4.745 4.839 1.00 20.00 C ATOM 180 C SER A 13 34.693 -5.549 3.531 1.00 20.00 C ATOM 181 O SER A 13 35.469 -6.498 3.465 1.00 20.00 O ATOM 182 CB SER A 13 33.681 -5.459 5.857 1.00 20.00 C ATOM 183 OG SER A 13 34.351 -6.553 6.448 1.00 20.00 O ATOM 0 H SER A 13 33.130 -3.234 4.976 1.00 20.00 H new ATOM 0 HA SER A 13 35.600 -4.680 5.215 1.00 20.00 H new ATOM 0 HB2 SER A 13 33.373 -4.756 6.631 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.773 -5.808 5.364 1.00 20.00 H new ATOM 0 HG SER A 13 33.757 -6.990 7.094 1.00 20.00 H new ATOM 189 N SER A 14 33.994 -5.133 2.465 1.00 20.00 N ATOM 190 CA SER A 14 34.005 -5.792 1.146 1.00 20.00 C ATOM 191 C SER A 14 35.044 -5.218 0.170 1.00 20.00 C ATOM 192 O SER A 14 34.953 -5.455 -1.032 1.00 20.00 O ATOM 193 CB SER A 14 32.600 -5.763 0.535 1.00 20.00 C ATOM 194 OG SER A 14 31.779 -6.648 1.263 1.00 20.00 O ATOM 0 H SER A 14 33.391 -4.311 2.494 1.00 20.00 H new ATOM 0 HA SER A 14 34.310 -6.824 1.317 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.192 -4.753 0.570 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.637 -6.056 -0.514 1.00 20.00 H new ATOM 0 HG SER A 14 30.876 -6.275 1.332 1.00 20.00 H new ATOM 200 N GLY A 15 36.019 -4.431 0.651 1.00 20.00 N ATOM 201 CA GLY A 15 37.068 -3.852 -0.198 1.00 20.00 C ATOM 202 C GLY A 15 36.584 -2.731 -1.130 1.00 20.00 C ATOM 203 O GLY A 15 37.279 -2.374 -2.069 1.00 20.00 O ATOM 0 H GLY A 15 36.101 -4.180 1.636 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.860 -3.460 0.440 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.508 -4.645 -0.802 1.00 20.00 H new ATOM 207 N ARG A 16 35.371 -2.193 -0.881 1.00 20.00 N ATOM 208 CA ARG A 16 34.674 -1.245 -1.755 1.00 20.00 C ATOM 209 C ARG A 16 34.767 0.177 -1.173 1.00 20.00 C ATOM 210 O ARG A 16 34.425 0.357 -0.003 1.00 20.00 O ATOM 211 CB ARG A 16 33.220 -1.737 -1.950 1.00 20.00 C ATOM 212 CG ARG A 16 32.564 -1.133 -3.207 1.00 20.00 C ATOM 213 CD ARG A 16 31.493 -2.031 -3.859 1.00 20.00 C ATOM 214 NE ARG A 16 30.104 -1.804 -3.386 1.00 20.00 N ATOM 215 CZ ARG A 16 29.014 -1.702 -4.155 1.00 20.00 C ATOM 216 NH1 ARG A 16 29.067 -1.814 -5.460 1.00 20.00 N ATOM 217 NH2 ARG A 16 27.820 -1.503 -3.657 1.00 20.00 N ATOM 0 H ARG A 16 34.840 -2.418 -0.040 1.00 20.00 H new ATOM 0 HA ARG A 16 35.142 -1.198 -2.738 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.213 -2.824 -2.026 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.629 -1.475 -1.072 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.109 -0.179 -2.942 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.341 -0.922 -3.942 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.522 -1.879 -4.938 1.00 20.00 H new ATOM 0 HD3 ARG A 16 31.756 -3.073 -3.677 1.00 20.00 H new ATOM 0 HE ARG A 16 29.968 -1.718 -2.379 1.00 20.00 H new ATOM 0 HH11 ARG A 16 29.961 -1.985 -5.921 1.00 20.00 H new ATOM 0 HH12 ARG A 16 28.215 -1.730 -6.014 1.00 20.00 H new ATOM 0 HH21 ARG A 16 27.696 -1.420 -2.648 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.014 -1.431 -4.278 1.00 20.00 H new ATOM 231 N PRO A 17 35.229 1.193 -1.930 1.00 20.00 N ATOM 232 CA PRO A 17 35.418 2.542 -1.395 1.00 20.00 C ATOM 233 C PRO A 17 34.066 3.236 -1.121 1.00 20.00 C ATOM 234 O PRO A 17 33.117 3.029 -1.882 1.00 20.00 O ATOM 235 CB PRO A 17 36.242 3.283 -2.454 1.00 20.00 C ATOM 236 CG PRO A 17 35.864 2.587 -3.761 1.00 20.00 C ATOM 237 CD PRO A 17 35.611 1.141 -3.335 1.00 20.00 C ATOM 0 HA PRO A 17 35.929 2.530 -0.433 1.00 20.00 H new ATOM 0 HB2 PRO A 17 35.997 4.345 -2.481 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.311 3.207 -2.255 1.00 20.00 H new ATOM 0 HG2 PRO A 17 34.978 3.034 -4.212 1.00 20.00 H new ATOM 0 HG3 PRO A 17 36.665 2.654 -4.498 1.00 20.00 H new ATOM 0 HD2 PRO A 17 34.822 0.690 -3.937 1.00 20.00 H new ATOM 0 HD3 PRO A 17 36.505 0.532 -3.473 1.00 20.00 H new ATOM 245 N PRO A 18 33.954 4.060 -0.058 1.00 20.00 N ATOM 246 CA PRO A 18 32.723 4.783 0.254 1.00 20.00 C ATOM 247 C PRO A 18 32.423 5.877 -0.788 1.00 20.00 C ATOM 248 O PRO A 18 33.325 6.626 -1.165 1.00 20.00 O ATOM 249 CB PRO A 18 32.922 5.382 1.650 1.00 20.00 C ATOM 250 CG PRO A 18 34.439 5.462 1.809 1.00 20.00 C ATOM 251 CD PRO A 18 34.958 4.296 0.968 1.00 20.00 C ATOM 0 HA PRO A 18 31.864 4.113 0.231 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.460 6.366 1.731 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.473 4.755 2.420 1.00 20.00 H new ATOM 0 HG2 PRO A 18 34.828 6.416 1.453 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.737 5.366 2.853 1.00 20.00 H new ATOM 0 HD2 PRO A 18 35.923 4.537 0.521 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.104 3.407 1.582 1.00 20.00 H new ATOM 259 N PRO A 19 31.160 6.015 -1.240 1.00 20.00 N ATOM 260 CA PRO A 19 30.747 7.040 -2.195 1.00 20.00 C ATOM 261 C PRO A 19 30.541 8.396 -1.493 1.00 20.00 C ATOM 262 O PRO A 19 29.409 8.841 -1.294 1.00 20.00 O ATOM 263 CB PRO A 19 29.470 6.470 -2.827 1.00 20.00 C ATOM 264 CG PRO A 19 28.833 5.708 -1.665 1.00 20.00 C ATOM 265 CD PRO A 19 30.038 5.144 -0.919 1.00 20.00 C ATOM 0 HA PRO A 19 31.495 7.252 -2.959 1.00 20.00 H new ATOM 0 HB2 PRO A 19 28.817 7.258 -3.201 1.00 20.00 H new ATOM 0 HB3 PRO A 19 29.692 5.814 -3.668 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.237 6.365 -1.031 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.170 4.917 -2.017 1.00 20.00 H new ATOM 0 HD2 PRO A 19 29.856 5.124 0.156 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.241 4.118 -1.227 1.00 20.00 H new