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 -39:sc= 0.00537 USER MOD Single : A 14 SER OG : rot 134:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.390 5.867 -4.079 1.00 20.00 N ATOM 16 CA ALA A 2 25.477 4.432 -3.799 1.00 20.00 C ATOM 17 C ALA A 2 25.723 4.078 -2.313 1.00 20.00 C ATOM 18 O ALA A 2 25.918 2.909 -1.977 1.00 20.00 O ATOM 19 CB ALA A 2 26.566 3.864 -4.721 1.00 20.00 C ATOM 0 HA ALA A 2 24.508 3.975 -4.001 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.667 2.793 -4.547 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.290 4.039 -5.761 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.515 4.357 -4.510 1.00 20.00 H new ATOM 25 N TYR A 3 25.720 5.071 -1.414 1.00 20.00 N ATOM 26 CA TYR A 3 26.097 4.930 -0.003 1.00 20.00 C ATOM 27 C TYR A 3 25.189 3.961 0.776 1.00 20.00 C ATOM 28 O TYR A 3 25.671 3.183 1.599 1.00 20.00 O ATOM 29 CB TYR A 3 26.119 6.318 0.655 1.00 20.00 C ATOM 30 CG TYR A 3 27.118 6.436 1.791 1.00 20.00 C ATOM 31 CD1 TYR A 3 26.846 5.854 3.045 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.328 7.129 1.586 1.00 20.00 C ATOM 33 CE1 TYR A 3 27.778 5.972 4.093 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.259 7.259 2.633 1.00 20.00 C ATOM 35 CZ TYR A 3 28.981 6.682 3.893 1.00 20.00 C ATOM 36 OH TYR A 3 29.854 6.830 4.925 1.00 20.00 O ATOM 0 H TYR A 3 25.447 6.023 -1.657 1.00 20.00 H new ATOM 0 HA TYR A 3 27.092 4.487 0.030 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.353 7.066 -0.102 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.123 6.547 1.033 1.00 20.00 H new ATOM 0 HD1 TYR A 3 25.922 5.317 3.202 1.00 20.00 H new ATOM 0 HD2 TYR A 3 28.542 7.563 0.620 1.00 20.00 H new ATOM 0 HE1 TYR A 3 27.572 5.519 5.051 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.182 7.797 2.475 1.00 20.00 H new ATOM 0 HH TYR A 3 30.633 7.342 4.623 1.00 20.00 H new ATOM 46 N ALA A 4 23.882 3.964 0.483 1.00 20.00 N ATOM 47 CA ALA A 4 22.928 3.012 1.052 1.00 20.00 C ATOM 48 C ALA A 4 23.324 1.559 0.734 1.00 20.00 C ATOM 49 O ALA A 4 23.330 0.699 1.617 1.00 20.00 O ATOM 50 CB ALA A 4 21.529 3.345 0.517 1.00 20.00 C ATOM 0 H ALA A 4 23.457 4.632 -0.160 1.00 20.00 H new ATOM 0 HA ALA A 4 22.931 3.100 2.138 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.805 2.644 0.932 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.260 4.360 0.809 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.527 3.268 -0.570 1.00 20.00 H new ATOM 56 N GLN A 5 23.698 1.298 -0.526 1.00 20.00 N ATOM 57 CA GLN A 5 24.167 -0.009 -0.971 1.00 20.00 C ATOM 58 C GLN A 5 25.540 -0.347 -0.375 1.00 20.00 C ATOM 59 O GLN A 5 25.720 -1.453 0.126 1.00 20.00 O ATOM 60 CB GLN A 5 24.149 -0.067 -2.504 1.00 20.00 C ATOM 61 CG GLN A 5 24.189 -1.514 -3.017 1.00 20.00 C ATOM 62 CD GLN A 5 23.535 -1.624 -4.392 1.00 20.00 C ATOM 63 OE1 GLN A 5 23.906 -0.950 -5.339 1.00 20.00 O ATOM 64 NE2 GLN A 5 22.512 -2.447 -4.538 1.00 20.00 N ATOM 0 H GLN A 5 23.681 1.999 -1.267 1.00 20.00 H new ATOM 0 HA GLN A 5 23.490 -0.779 -0.602 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.251 0.427 -2.877 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.003 0.483 -2.899 1.00 20.00 H new ATOM 0 HG2 GLN A 5 25.223 -1.855 -3.073 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.675 -2.168 -2.312 1.00 20.00 H new ATOM 0 HE21 GLN A 5 22.197 -3.013 -3.750 1.00 20.00 H new ATOM 0 HE22 GLN A 5 22.037 -2.516 -5.438 1.00 20.00 H new ATOM 73 N TRP A 6 26.466 0.624 -0.336 1.00 20.00 N ATOM 74 CA TRP A 6 27.760 0.493 0.343 1.00 20.00 C ATOM 75 C TRP A 6 27.602 -0.029 1.778 1.00 20.00 C ATOM 76 O TRP A 6 28.215 -1.036 2.123 1.00 20.00 O ATOM 77 CB TRP A 6 28.524 1.825 0.296 1.00 20.00 C ATOM 78 CG TRP A 6 29.923 1.763 0.823 1.00 20.00 C ATOM 79 CD1 TRP A 6 30.990 1.284 0.146 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.431 2.175 2.132 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.108 1.336 0.951 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.831 1.906 2.171 1.00 20.00 C ATOM 83 CE3 TRP A 6 29.862 2.755 3.288 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.631 2.216 3.278 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.654 3.059 4.414 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.036 2.801 4.408 1.00 20.00 C ATOM 0 H TRP A 6 26.333 1.532 -0.781 1.00 20.00 H new ATOM 0 HA TRP A 6 28.350 -0.252 -0.191 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.554 2.174 -0.736 1.00 20.00 H new ATOM 0 HB3 TRP A 6 27.968 2.568 0.868 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.970 0.917 -0.870 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.028 0.993 0.675 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.804 2.969 3.309 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.691 2.008 3.263 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.195 3.494 5.289 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.638 3.052 5.269 1.00 20.00 H new ATOM 97 N LEU A 7 26.737 0.593 2.593 1.00 20.00 N ATOM 98 CA LEU A 7 26.416 0.095 3.936 1.00 20.00 C ATOM 99 C LEU A 7 25.815 -1.321 3.912 1.00 20.00 C ATOM 100 O LEU A 7 26.265 -2.170 4.682 1.00 20.00 O ATOM 101 CB LEU A 7 25.482 1.076 4.665 1.00 20.00 C ATOM 102 CG LEU A 7 26.124 2.436 5.003 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.042 3.381 5.530 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.225 2.319 6.064 1.00 20.00 C ATOM 0 H LEU A 7 26.244 1.450 2.341 1.00 20.00 H new ATOM 0 HA LEU A 7 27.355 0.027 4.486 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.601 1.248 4.046 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.137 0.611 5.589 1.00 20.00 H new ATOM 0 HG LEU A 7 26.578 2.818 4.089 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.488 4.346 5.772 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.275 3.517 4.768 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.592 2.955 6.426 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.643 3.305 6.265 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.803 1.910 6.982 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.012 1.658 5.700 1.00 20.00 H new ATOM 116 N LYS A 8 24.845 -1.596 3.022 1.00 20.00 N ATOM 117 CA LYS A 8 24.251 -2.935 2.841 1.00 20.00 C ATOM 118 C LYS A 8 25.297 -4.029 2.606 1.00 20.00 C ATOM 119 O LYS A 8 25.204 -5.089 3.218 1.00 20.00 O ATOM 120 CB LYS A 8 23.231 -2.937 1.687 1.00 20.00 C ATOM 121 CG LYS A 8 21.781 -3.034 2.175 1.00 20.00 C ATOM 122 CD LYS A 8 20.865 -3.440 1.014 1.00 20.00 C ATOM 123 CE LYS A 8 19.413 -3.534 1.490 1.00 20.00 C ATOM 124 NZ LYS A 8 18.555 -4.198 0.480 1.00 20.00 N ATOM 0 H LYS A 8 24.447 -0.890 2.402 1.00 20.00 H new ATOM 0 HA LYS A 8 23.743 -3.165 3.778 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.352 -2.026 1.100 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.443 -3.775 1.023 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.707 -3.765 2.980 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.461 -2.076 2.584 1.00 20.00 H new ATOM 0 HD2 LYS A 8 20.944 -2.711 0.208 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.185 -4.400 0.608 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.371 -4.089 2.427 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.030 -2.534 1.694 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 17.578 -4.246 0.832 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 18.577 -3.654 -0.406 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.907 -5.161 0.304 1.00 20.00 H new ATOM 138 N ASP A 9 26.304 -3.764 1.772 1.00 20.00 N ATOM 139 CA ASP A 9 27.443 -4.653 1.507 1.00 20.00 C ATOM 140 C ASP A 9 28.442 -4.768 2.688 1.00 20.00 C ATOM 141 O ASP A 9 29.573 -5.211 2.495 1.00 20.00 O ATOM 142 CB ASP A 9 28.135 -4.201 0.204 1.00 20.00 C ATOM 143 CG ASP A 9 27.285 -4.479 -1.041 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.940 -5.664 -1.243 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.021 -3.512 -1.793 1.00 20.00 O ATOM 0 H ASP A 9 26.353 -2.894 1.242 1.00 20.00 H new ATOM 0 HA ASP A 9 27.054 -5.664 1.388 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.350 -3.134 0.262 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.092 -4.714 0.108 1.00 20.00 H new ATOM 150 N GLY A 10 28.074 -4.382 3.918 1.00 20.00 N ATOM 151 CA GLY A 10 28.965 -4.431 5.084 1.00 20.00 C ATOM 152 C GLY A 10 29.863 -3.195 5.209 1.00 20.00 C ATOM 153 O GLY A 10 30.917 -3.258 5.847 1.00 20.00 O ATOM 0 H GLY A 10 27.143 -4.025 4.132 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.364 -4.529 5.988 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.590 -5.321 5.018 1.00 20.00 H new ATOM 157 N GLY A 11 29.468 -2.082 4.580 1.00 20.00 N ATOM 158 CA GLY A 11 30.209 -0.826 4.541 1.00 20.00 C ATOM 159 C GLY A 11 31.644 -1.029 4.036 1.00 20.00 C ATOM 160 O GLY A 11 31.835 -1.526 2.924 1.00 20.00 O ATOM 0 H GLY A 11 28.588 -2.035 4.066 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.692 -0.118 3.893 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.233 -0.386 5.538 1.00 20.00 H new ATOM 164 N PRO A 12 32.672 -0.685 4.834 1.00 20.00 N ATOM 165 CA PRO A 12 34.064 -0.819 4.416 1.00 20.00 C ATOM 166 C PRO A 12 34.564 -2.277 4.412 1.00 20.00 C ATOM 167 O PRO A 12 35.652 -2.539 3.902 1.00 20.00 O ATOM 168 CB PRO A 12 34.845 0.069 5.392 1.00 20.00 C ATOM 169 CG PRO A 12 34.017 0.038 6.677 1.00 20.00 C ATOM 170 CD PRO A 12 32.582 -0.163 6.192 1.00 20.00 C ATOM 0 HA PRO A 12 34.199 -0.509 3.380 1.00 20.00 H new ATOM 0 HB2 PRO A 12 35.852 -0.313 5.559 1.00 20.00 H new ATOM 0 HB3 PRO A 12 34.949 1.085 5.010 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.332 -0.772 7.335 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.121 0.965 7.241 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.048 -0.858 6.840 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.031 0.777 6.210 1.00 20.00 H new ATOM 178 N SER A 13 33.791 -3.236 4.947 1.00 20.00 N ATOM 179 CA SER A 13 34.241 -4.622 5.148 1.00 20.00 C ATOM 180 C SER A 13 34.284 -5.471 3.863 1.00 20.00 C ATOM 181 O SER A 13 34.904 -6.531 3.847 1.00 20.00 O ATOM 182 CB SER A 13 33.359 -5.284 6.213 1.00 20.00 C ATOM 183 OG SER A 13 34.067 -6.331 6.843 1.00 20.00 O ATOM 0 H SER A 13 32.832 -3.070 5.253 1.00 20.00 H new ATOM 0 HA SER A 13 35.277 -4.573 5.483 1.00 20.00 H new ATOM 0 HB2 SER A 13 33.051 -4.545 6.953 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.450 -5.673 5.754 1.00 20.00 H new ATOM 0 HG SER A 13 34.604 -6.810 6.177 1.00 20.00 H new ATOM 189 N SER A 14 33.686 -4.997 2.761 1.00 20.00 N ATOM 190 CA SER A 14 33.654 -5.698 1.462 1.00 20.00 C ATOM 191 C SER A 14 34.762 -5.260 0.491 1.00 20.00 C ATOM 192 O SER A 14 34.670 -5.521 -0.707 1.00 20.00 O ATOM 193 CB SER A 14 32.263 -5.570 0.830 1.00 20.00 C ATOM 194 OG SER A 14 31.408 -6.490 1.470 1.00 20.00 O ATOM 0 H SER A 14 33.201 -4.100 2.743 1.00 20.00 H new ATOM 0 HA SER A 14 33.859 -6.749 1.667 1.00 20.00 H new ATOM 0 HB2 SER A 14 31.884 -4.554 0.945 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.310 -5.774 -0.240 1.00 20.00 H new ATOM 0 HG SER A 14 30.562 -6.049 1.695 1.00 20.00 H new ATOM 200 N GLY A 15 35.806 -4.572 0.975 1.00 20.00 N ATOM 201 CA GLY A 15 36.936 -4.146 0.138 1.00 20.00 C ATOM 202 C GLY A 15 36.591 -3.033 -0.861 1.00 20.00 C ATOM 203 O GLY A 15 37.336 -2.819 -1.816 1.00 20.00 O ATOM 0 H GLY A 15 35.891 -4.296 1.953 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.744 -3.802 0.784 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.313 -5.009 -0.411 1.00 20.00 H new ATOM 207 N ARG A 16 35.460 -2.341 -0.661 1.00 20.00 N ATOM 208 CA ARG A 16 34.873 -1.379 -1.600 1.00 20.00 C ATOM 209 C ARG A 16 34.935 0.043 -1.020 1.00 20.00 C ATOM 210 O ARG A 16 34.495 0.239 0.116 1.00 20.00 O ATOM 211 CB ARG A 16 33.437 -1.828 -1.927 1.00 20.00 C ATOM 212 CG ARG A 16 32.889 -1.137 -3.186 1.00 20.00 C ATOM 213 CD ARG A 16 31.623 -1.830 -3.719 1.00 20.00 C ATOM 214 NE ARG A 16 30.392 -1.046 -3.496 1.00 20.00 N ATOM 215 CZ ARG A 16 29.791 -0.233 -4.359 1.00 20.00 C ATOM 216 NH1 ARG A 16 30.302 0.036 -5.540 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.644 0.326 -4.053 1.00 20.00 N ATOM 0 H ARG A 16 34.910 -2.441 0.192 1.00 20.00 H new ATOM 0 HA ARG A 16 35.441 -1.353 -2.530 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.419 -2.908 -2.070 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.787 -1.607 -1.080 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.664 -0.095 -2.959 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.655 -1.135 -3.961 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.740 -2.014 -4.787 1.00 20.00 H new ATOM 0 HD3 ARG A 16 31.519 -2.802 -3.237 1.00 20.00 H new ATOM 0 HE ARG A 16 29.955 -1.138 -2.579 1.00 20.00 H new ATOM 0 HH11 ARG A 16 31.188 -0.384 -5.820 1.00 20.00 H new ATOM 0 HH12 ARG A 16 29.812 0.665 -6.176 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.210 0.137 -3.150 1.00 20.00 H new ATOM 0 HH22 ARG A 16 28.187 0.949 -4.719 1.00 20.00 H new ATOM 231 N PRO A 17 35.468 1.042 -1.749 1.00 20.00 N ATOM 232 CA PRO A 17 35.627 2.394 -1.217 1.00 20.00 C ATOM 233 C PRO A 17 34.266 3.114 -1.069 1.00 20.00 C ATOM 234 O PRO A 17 33.367 2.884 -1.882 1.00 20.00 O ATOM 235 CB PRO A 17 36.557 3.104 -2.207 1.00 20.00 C ATOM 236 CG PRO A 17 36.289 2.395 -3.534 1.00 20.00 C ATOM 237 CD PRO A 17 35.971 0.961 -3.114 1.00 20.00 C ATOM 0 HA PRO A 17 36.047 2.390 -0.211 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.335 4.169 -2.271 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.602 3.014 -1.909 1.00 20.00 H new ATOM 0 HG2 PRO A 17 35.457 2.850 -4.071 1.00 20.00 H new ATOM 0 HG3 PRO A 17 37.156 2.437 -4.194 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.229 0.516 -3.777 1.00 20.00 H new ATOM 0 HD3 PRO A 17 36.861 0.334 -3.165 1.00 20.00 H new ATOM 245 N PRO A 18 34.097 3.987 -0.053 1.00 20.00 N ATOM 246 CA PRO A 18 32.861 4.737 0.161 1.00 20.00 C ATOM 247 C PRO A 18 32.639 5.810 -0.923 1.00 20.00 C ATOM 248 O PRO A 18 33.543 6.609 -1.181 1.00 20.00 O ATOM 249 CB PRO A 18 32.986 5.377 1.548 1.00 20.00 C ATOM 250 CG PRO A 18 34.492 5.444 1.794 1.00 20.00 C ATOM 251 CD PRO A 18 35.040 4.243 1.026 1.00 20.00 C ATOM 0 HA PRO A 18 31.997 4.075 0.100 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.534 6.369 1.572 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.484 4.780 2.309 1.00 20.00 H new ATOM 0 HG2 PRO A 18 34.916 6.380 1.429 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.727 5.381 2.856 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.034 4.453 0.632 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.132 3.374 1.677 1.00 20.00 H new ATOM 259 N PRO A 19 31.439 5.883 -1.535 1.00 20.00 N ATOM 260 CA PRO A 19 31.110 6.886 -2.543 1.00 20.00 C ATOM 261 C PRO A 19 30.900 8.258 -1.884 1.00 20.00 C ATOM 262 O PRO A 19 29.828 8.539 -1.345 1.00 20.00 O ATOM 263 CB PRO A 19 29.858 6.351 -3.246 1.00 20.00 C ATOM 264 CG PRO A 19 29.147 5.568 -2.142 1.00 20.00 C ATOM 265 CD PRO A 19 30.289 5.023 -1.286 1.00 20.00 C ATOM 0 HA PRO A 19 31.909 7.043 -3.268 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.236 7.159 -3.631 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.113 5.713 -4.092 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.483 6.209 -1.562 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.536 4.764 -2.552 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.020 5.031 -0.230 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.513 3.989 -1.550 1.00 20.00 H new