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=-0.013) 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 -85:sc= 0.212 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.156 5.993 -4.123 1.00 20.00 N ATOM 16 CA ALA A 2 25.529 4.583 -3.926 1.00 20.00 C ATOM 17 C ALA A 2 25.865 4.204 -2.464 1.00 20.00 C ATOM 18 O ALA A 2 26.172 3.046 -2.173 1.00 20.00 O ATOM 19 CB ALA A 2 26.669 4.272 -4.905 1.00 20.00 C ATOM 0 HA ALA A 2 24.662 3.957 -4.138 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.975 3.232 -4.789 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.327 4.438 -5.926 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.517 4.925 -4.696 1.00 20.00 H new ATOM 25 N TYR A 3 25.790 5.165 -1.533 1.00 20.00 N ATOM 26 CA TYR A 3 26.190 5.002 -0.129 1.00 20.00 C ATOM 27 C TYR A 3 25.302 4.015 0.650 1.00 20.00 C ATOM 28 O TYR A 3 25.802 3.231 1.456 1.00 20.00 O ATOM 29 CB TYR A 3 26.211 6.378 0.555 1.00 20.00 C ATOM 30 CG TYR A 3 27.279 6.491 1.626 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.105 5.867 2.878 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.467 7.197 1.352 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.123 5.939 3.847 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.486 7.273 2.318 1.00 20.00 C ATOM 35 CZ TYR A 3 29.316 6.639 3.567 1.00 20.00 C ATOM 36 OH TYR A 3 30.287 6.722 4.515 1.00 20.00 O ATOM 0 H TYR A 3 25.441 6.101 -1.741 1.00 20.00 H new ATOM 0 HA TYR A 3 27.189 4.565 -0.123 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.376 7.149 -0.197 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.235 6.571 1.001 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.191 5.334 3.093 1.00 20.00 H new ATOM 0 HD2 TYR A 3 28.596 7.682 0.396 1.00 20.00 H new ATOM 0 HE1 TYR A 3 27.991 5.458 4.805 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.396 7.815 2.105 1.00 20.00 H new ATOM 0 HH TYR A 3 31.044 7.236 4.164 1.00 20.00 H new ATOM 46 N ALA A 4 23.990 4.013 0.380 1.00 20.00 N ATOM 47 CA ALA A 4 23.053 3.046 0.953 1.00 20.00 C ATOM 48 C ALA A 4 23.458 1.604 0.605 1.00 20.00 C ATOM 49 O ALA A 4 23.492 0.732 1.475 1.00 20.00 O ATOM 50 CB ALA A 4 21.641 3.375 0.451 1.00 20.00 C ATOM 0 H ALA A 4 23.549 4.687 -0.246 1.00 20.00 H new ATOM 0 HA ALA A 4 23.072 3.118 2.040 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.931 2.662 0.870 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.370 4.384 0.763 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.618 3.313 -0.637 1.00 20.00 H new ATOM 56 N GLN A 5 23.821 1.368 -0.664 1.00 20.00 N ATOM 57 CA GLN A 5 24.317 0.075 -1.121 1.00 20.00 C ATOM 58 C GLN A 5 25.679 -0.261 -0.494 1.00 20.00 C ATOM 59 O GLN A 5 25.882 -1.388 -0.055 1.00 20.00 O ATOM 60 CB GLN A 5 24.378 0.039 -2.654 1.00 20.00 C ATOM 61 CG GLN A 5 24.154 -1.399 -3.144 1.00 20.00 C ATOM 62 CD GLN A 5 24.378 -1.540 -4.644 1.00 20.00 C ATOM 63 OE1 GLN A 5 23.974 -0.711 -5.444 1.00 20.00 O ATOM 64 NE2 GLN A 5 25.046 -2.591 -5.075 1.00 20.00 N ATOM 0 H GLN A 5 23.776 2.074 -1.399 1.00 20.00 H new ATOM 0 HA GLN A 5 23.618 -0.693 -0.790 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.619 0.699 -3.074 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.345 0.405 -2.998 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.829 -2.071 -2.613 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.138 -1.710 -2.900 1.00 20.00 H new ATOM 0 HE21 GLN A 5 25.386 -3.287 -4.411 1.00 20.00 H new ATOM 0 HE22 GLN A 5 25.223 -2.709 -6.073 1.00 20.00 H new ATOM 73 N TRP A 6 26.588 0.719 -0.390 1.00 20.00 N ATOM 74 CA TRP A 6 27.868 0.545 0.304 1.00 20.00 C ATOM 75 C TRP A 6 27.673 0.020 1.736 1.00 20.00 C ATOM 76 O TRP A 6 28.276 -0.985 2.106 1.00 20.00 O ATOM 77 CB TRP A 6 28.670 1.854 0.264 1.00 20.00 C ATOM 78 CG TRP A 6 30.073 1.738 0.769 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.123 1.262 0.061 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.598 2.074 2.090 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.251 1.265 0.855 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.992 1.778 2.104 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.045 2.599 3.279 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.805 2.014 3.220 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.848 2.827 4.414 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.227 2.549 4.382 1.00 20.00 C ATOM 0 H TRP A 6 26.456 1.651 -0.784 1.00 20.00 H new ATOM 0 HA TRP A 6 28.446 -0.217 -0.219 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.696 2.218 -0.763 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.146 2.605 0.855 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.084 0.931 -0.966 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.165 0.928 0.553 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.991 2.829 3.319 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.861 1.788 3.187 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.401 3.218 5.316 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.839 2.747 5.249 1.00 20.00 H new ATOM 97 N LEU A 7 26.782 0.641 2.524 1.00 20.00 N ATOM 98 CA LEU A 7 26.432 0.150 3.863 1.00 20.00 C ATOM 99 C LEU A 7 25.781 -1.246 3.839 1.00 20.00 C ATOM 100 O LEU A 7 26.140 -2.078 4.673 1.00 20.00 O ATOM 101 CB LEU A 7 25.536 1.169 4.587 1.00 20.00 C ATOM 102 CG LEU A 7 26.240 2.496 4.932 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.203 3.503 5.437 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.315 2.329 6.015 1.00 20.00 C ATOM 0 H LEU A 7 26.288 1.491 2.253 1.00 20.00 H new ATOM 0 HA LEU A 7 27.364 0.040 4.418 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.669 1.382 3.962 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.163 0.719 5.507 1.00 20.00 H new ATOM 0 HG LEU A 7 26.727 2.846 4.022 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.698 4.443 5.682 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.457 3.677 4.662 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.715 3.107 6.328 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.779 3.294 6.219 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.856 1.947 6.927 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.074 1.628 5.669 1.00 20.00 H new ATOM 116 N LYS A 8 24.880 -1.534 2.883 1.00 20.00 N ATOM 117 CA LYS A 8 24.236 -2.855 2.715 1.00 20.00 C ATOM 118 C LYS A 8 25.223 -4.021 2.607 1.00 20.00 C ATOM 119 O LYS A 8 24.933 -5.091 3.133 1.00 20.00 O ATOM 120 CB LYS A 8 23.309 -2.854 1.485 1.00 20.00 C ATOM 121 CG LYS A 8 21.864 -2.471 1.816 1.00 20.00 C ATOM 122 CD LYS A 8 21.109 -3.597 2.549 1.00 20.00 C ATOM 123 CE LYS A 8 19.919 -4.124 1.733 1.00 20.00 C ATOM 124 NZ LYS A 8 20.347 -5.038 0.646 1.00 20.00 N ATOM 0 H LYS A 8 24.572 -0.848 2.194 1.00 20.00 H new ATOM 0 HA LYS A 8 23.660 -3.015 3.626 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.701 -2.158 0.744 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.320 -3.844 1.030 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.862 -1.574 2.435 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.337 -2.224 0.895 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.796 -4.417 2.757 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.753 -3.227 3.511 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.230 -4.647 2.395 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.373 -3.283 1.305 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 19.512 -5.369 0.122 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 20.984 -4.532 -0.002 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 20.845 -5.854 1.055 1.00 20.00 H new ATOM 138 N ASP A 9 26.374 -3.817 1.963 1.00 20.00 N ATOM 139 CA ASP A 9 27.457 -4.804 1.851 1.00 20.00 C ATOM 140 C ASP A 9 28.351 -4.893 3.116 1.00 20.00 C ATOM 141 O ASP A 9 29.397 -5.540 3.091 1.00 20.00 O ATOM 142 CB ASP A 9 28.257 -4.504 0.569 1.00 20.00 C ATOM 143 CG ASP A 9 27.491 -4.907 -0.699 1.00 20.00 C ATOM 144 OD1 ASP A 9 27.468 -6.124 -0.983 1.00 20.00 O ATOM 145 OD2 ASP A 9 26.962 -4.007 -1.393 1.00 20.00 O ATOM 0 H ASP A 9 26.587 -2.938 1.491 1.00 20.00 H new ATOM 0 HA ASP A 9 27.016 -5.798 1.778 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.490 -3.440 0.528 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.207 -5.037 0.602 1.00 20.00 H new ATOM 150 N GLY A 10 27.961 -4.271 4.240 1.00 20.00 N ATOM 151 CA GLY A 10 28.764 -4.224 5.468 1.00 20.00 C ATOM 152 C GLY A 10 29.745 -3.048 5.488 1.00 20.00 C ATOM 153 O GLY A 10 30.789 -3.121 6.139 1.00 20.00 O ATOM 0 H GLY A 10 27.069 -3.782 4.320 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.100 -4.152 6.329 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.319 -5.157 5.570 1.00 20.00 H new ATOM 157 N GLY A 11 29.430 -1.974 4.754 1.00 20.00 N ATOM 158 CA GLY A 11 30.255 -0.779 4.613 1.00 20.00 C ATOM 159 C GLY A 11 31.651 -1.112 4.071 1.00 20.00 C ATOM 160 O GLY A 11 31.761 -1.578 2.936 1.00 20.00 O ATOM 0 H GLY A 11 28.560 -1.916 4.224 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.763 -0.075 3.942 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.349 -0.286 5.580 1.00 20.00 H new ATOM 164 N PRO A 12 32.730 -0.904 4.852 1.00 20.00 N ATOM 165 CA PRO A 12 34.086 -1.189 4.398 1.00 20.00 C ATOM 166 C PRO A 12 34.446 -2.687 4.442 1.00 20.00 C ATOM 167 O PRO A 12 35.509 -3.055 3.943 1.00 20.00 O ATOM 168 CB PRO A 12 34.978 -0.336 5.306 1.00 20.00 C ATOM 169 CG PRO A 12 34.210 -0.265 6.625 1.00 20.00 C ATOM 170 CD PRO A 12 32.742 -0.378 6.213 1.00 20.00 C ATOM 0 HA PRO A 12 34.215 -0.941 3.345 1.00 20.00 H new ATOM 0 HB2 PRO A 12 35.960 -0.790 5.441 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.141 0.657 4.886 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.498 -1.073 7.297 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.405 0.670 7.149 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.200 -1.039 6.889 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.251 0.594 6.257 1.00 20.00 H new ATOM 178 N SER A 13 33.585 -3.561 4.994 1.00 20.00 N ATOM 179 CA SER A 13 33.865 -4.996 5.179 1.00 20.00 C ATOM 180 C SER A 13 34.230 -5.722 3.874 1.00 20.00 C ATOM 181 O SER A 13 35.171 -6.512 3.846 1.00 20.00 O ATOM 182 CB SER A 13 32.662 -5.667 5.850 1.00 20.00 C ATOM 183 OG SER A 13 32.976 -6.987 6.241 1.00 20.00 O ATOM 0 H SER A 13 32.662 -3.286 5.329 1.00 20.00 H new ATOM 0 HA SER A 13 34.744 -5.072 5.819 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.357 -5.088 6.722 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.816 -5.678 5.162 1.00 20.00 H new ATOM 0 HG SER A 13 32.195 -7.396 6.668 1.00 20.00 H new ATOM 189 N SER A 14 33.541 -5.397 2.777 1.00 20.00 N ATOM 190 CA SER A 14 33.778 -5.862 1.404 1.00 20.00 C ATOM 191 C SER A 14 35.096 -5.381 0.776 1.00 20.00 C ATOM 192 O SER A 14 35.410 -5.799 -0.337 1.00 20.00 O ATOM 193 CB SER A 14 32.610 -5.407 0.498 1.00 20.00 C ATOM 194 OG SER A 14 31.786 -4.458 1.159 1.00 20.00 O ATOM 0 H SER A 14 32.748 -4.758 2.826 1.00 20.00 H new ATOM 0 HA SER A 14 33.847 -6.948 1.474 1.00 20.00 H new ATOM 0 HB2 SER A 14 33.006 -4.972 -0.419 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.013 -6.272 0.208 1.00 20.00 H new ATOM 0 HG SER A 14 31.116 -4.927 1.699 1.00 20.00 H new ATOM 200 N GLY A 15 35.848 -4.476 1.420 1.00 20.00 N ATOM 201 CA GLY A 15 37.072 -3.893 0.858 1.00 20.00 C ATOM 202 C GLY A 15 36.832 -2.837 -0.232 1.00 20.00 C ATOM 203 O GLY A 15 37.774 -2.443 -0.917 1.00 20.00 O ATOM 0 H GLY A 15 35.621 -4.127 2.351 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.647 -3.440 1.665 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.683 -4.694 0.442 1.00 20.00 H new ATOM 207 N ARG A 16 35.583 -2.383 -0.413 1.00 20.00 N ATOM 208 CA ARG A 16 35.174 -1.403 -1.429 1.00 20.00 C ATOM 209 C ARG A 16 35.267 0.029 -0.870 1.00 20.00 C ATOM 210 O ARG A 16 34.759 0.265 0.230 1.00 20.00 O ATOM 211 CB ARG A 16 33.742 -1.747 -1.872 1.00 20.00 C ATOM 212 CG ARG A 16 33.212 -0.828 -2.983 1.00 20.00 C ATOM 213 CD ARG A 16 31.848 -1.318 -3.484 1.00 20.00 C ATOM 214 NE ARG A 16 30.944 -0.199 -3.802 1.00 20.00 N ATOM 215 CZ ARG A 16 29.624 -0.274 -3.934 1.00 20.00 C ATOM 216 NH1 ARG A 16 28.981 -1.417 -3.859 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.919 0.815 -4.137 1.00 20.00 N ATOM 0 H ARG A 16 34.803 -2.699 0.164 1.00 20.00 H new ATOM 0 HA ARG A 16 35.840 -1.447 -2.291 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.715 -2.779 -2.220 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.078 -1.684 -1.010 1.00 20.00 H new ATOM 0 HG2 ARG A 16 33.123 0.191 -2.607 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.921 -0.802 -3.810 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.988 -1.935 -4.372 1.00 20.00 H new ATOM 0 HD3 ARG A 16 31.389 -1.951 -2.725 1.00 20.00 H new ATOM 0 HE ARG A 16 31.371 0.718 -3.933 1.00 20.00 H new ATOM 0 HH11 ARG A 16 29.496 -2.282 -3.695 1.00 20.00 H new ATOM 0 HH12 ARG A 16 27.967 -1.439 -3.965 1.00 20.00 H new ATOM 0 HH21 ARG A 16 29.385 1.721 -4.194 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.906 0.755 -4.238 1.00 20.00 H new ATOM 231 N PRO A 17 35.835 1.007 -1.603 1.00 20.00 N ATOM 232 CA PRO A 17 35.909 2.388 -1.129 1.00 20.00 C ATOM 233 C PRO A 17 34.512 3.046 -1.075 1.00 20.00 C ATOM 234 O PRO A 17 33.677 2.771 -1.944 1.00 20.00 O ATOM 235 CB PRO A 17 36.856 3.102 -2.100 1.00 20.00 C ATOM 236 CG PRO A 17 36.735 2.305 -3.398 1.00 20.00 C ATOM 237 CD PRO A 17 36.427 0.883 -2.929 1.00 20.00 C ATOM 0 HA PRO A 17 36.282 2.447 -0.107 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.568 4.143 -2.244 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.881 3.104 -1.728 1.00 20.00 H new ATOM 0 HG2 PRO A 17 35.941 2.696 -4.035 1.00 20.00 H new ATOM 0 HG3 PRO A 17 37.657 2.344 -3.978 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.741 0.387 -3.616 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.334 0.280 -2.895 1.00 20.00 H new ATOM 245 N PRO A 18 34.235 3.910 -0.076 1.00 20.00 N ATOM 246 CA PRO A 18 32.965 4.627 0.029 1.00 20.00 C ATOM 247 C PRO A 18 32.817 5.679 -1.087 1.00 20.00 C ATOM 248 O PRO A 18 33.794 6.348 -1.427 1.00 20.00 O ATOM 249 CB PRO A 18 32.963 5.282 1.415 1.00 20.00 C ATOM 250 CG PRO A 18 34.444 5.413 1.763 1.00 20.00 C ATOM 251 CD PRO A 18 35.089 4.221 1.060 1.00 20.00 C ATOM 0 HA PRO A 18 32.120 3.948 -0.089 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.470 6.254 1.397 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.434 4.670 2.145 1.00 20.00 H new ATOM 0 HG2 PRO A 18 34.856 6.358 1.409 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.607 5.378 2.840 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.100 4.463 0.732 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.167 3.367 1.733 1.00 20.00 H new ATOM 259 N PRO A 19 31.607 5.862 -1.651 1.00 20.00 N ATOM 260 CA PRO A 19 31.353 6.874 -2.671 1.00 20.00 C ATOM 261 C PRO A 19 31.239 8.273 -2.043 1.00 20.00 C ATOM 262 O PRO A 19 30.475 8.471 -1.098 1.00 20.00 O ATOM 263 CB PRO A 19 30.052 6.430 -3.345 1.00 20.00 C ATOM 264 CG PRO A 19 29.291 5.719 -2.225 1.00 20.00 C ATOM 265 CD PRO A 19 30.393 5.110 -1.360 1.00 20.00 C ATOM 0 HA PRO A 19 32.165 6.954 -3.394 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.491 7.280 -3.734 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.243 5.763 -4.186 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.675 6.416 -1.656 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.624 4.953 -2.619 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.138 5.177 -0.302 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.527 4.053 -1.589 1.00 20.00 H new