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=-0.11) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 109:sc= 1.2 USER MOD Single : A 14 SER OG : rot -59:sc= 0.127 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.330 5.604 -4.426 1.00 20.00 N ATOM 16 CA ALA A 2 25.349 4.205 -3.991 1.00 20.00 C ATOM 17 C ALA A 2 25.694 3.954 -2.497 1.00 20.00 C ATOM 18 O ALA A 2 25.875 2.817 -2.088 1.00 20.00 O ATOM 19 CB ALA A 2 26.307 3.459 -4.931 1.00 20.00 C ATOM 0 HA ALA A 2 24.328 3.828 -4.055 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.354 2.408 -4.644 1.00 20.00 H new ATOM 0 HB2 ALA A 2 25.947 3.540 -5.957 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.302 3.899 -4.860 1.00 20.00 H new ATOM 25 N TYR A 3 25.788 5.018 -1.669 1.00 20.00 N ATOM 26 CA TYR A 3 26.245 4.934 -0.273 1.00 20.00 C ATOM 27 C TYR A 3 25.336 4.081 0.628 1.00 20.00 C ATOM 28 O TYR A 3 25.820 3.343 1.486 1.00 20.00 O ATOM 29 CB TYR A 3 26.392 6.348 0.312 1.00 20.00 C ATOM 30 CG TYR A 3 27.458 6.439 1.388 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.203 6.014 2.709 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.728 6.944 1.052 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.211 6.108 3.690 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.739 7.026 2.022 1.00 20.00 C ATOM 35 CZ TYR A 3 29.482 6.623 3.347 1.00 20.00 C ATOM 36 OH TYR A 3 30.451 6.770 4.290 1.00 20.00 O ATOM 0 H TYR A 3 25.545 5.966 -1.958 1.00 20.00 H new ATOM 0 HA TYR A 3 27.210 4.428 -0.294 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.635 7.044 -0.491 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.436 6.664 0.729 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.233 5.616 2.969 1.00 20.00 H new ATOM 0 HD2 TYR A 3 28.926 7.270 0.042 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.013 5.787 4.702 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.716 7.399 1.752 1.00 20.00 H new ATOM 0 HH TYR A 3 31.259 7.137 3.874 1.00 20.00 H new ATOM 46 N ALA A 4 24.015 4.141 0.411 1.00 20.00 N ATOM 47 CA ALA A 4 23.053 3.294 1.114 1.00 20.00 C ATOM 48 C ALA A 4 23.360 1.803 0.890 1.00 20.00 C ATOM 49 O ALA A 4 23.376 1.015 1.837 1.00 20.00 O ATOM 50 CB ALA A 4 21.640 3.660 0.642 1.00 20.00 C ATOM 0 H ALA A 4 23.587 4.780 -0.259 1.00 20.00 H new ATOM 0 HA ALA A 4 23.126 3.468 2.188 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.911 3.036 1.158 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.442 4.709 0.865 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.562 3.496 -0.433 1.00 20.00 H new ATOM 56 N GLN A 5 23.650 1.424 -0.363 1.00 20.00 N ATOM 57 CA GLN A 5 24.060 0.067 -0.708 1.00 20.00 C ATOM 58 C GLN A 5 25.443 -0.271 -0.140 1.00 20.00 C ATOM 59 O GLN A 5 25.613 -1.342 0.436 1.00 20.00 O ATOM 60 CB GLN A 5 23.995 -0.141 -2.228 1.00 20.00 C ATOM 61 CG GLN A 5 23.665 -1.612 -2.521 1.00 20.00 C ATOM 62 CD GLN A 5 23.668 -1.941 -4.009 1.00 20.00 C ATOM 63 OE1 GLN A 5 23.270 -1.151 -4.852 1.00 20.00 O ATOM 64 NE2 GLN A 5 24.093 -3.133 -4.374 1.00 20.00 N ATOM 0 H GLN A 5 23.605 2.055 -1.163 1.00 20.00 H new ATOM 0 HA GLN A 5 23.359 -0.628 -0.245 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.236 0.509 -2.664 1.00 20.00 H new ATOM 0 HB3 GLN A 5 24.947 0.129 -2.685 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.389 -2.249 -2.013 1.00 20.00 H new ATOM 0 HG3 GLN A 5 22.686 -1.848 -2.105 1.00 20.00 H new ATOM 0 HE21 GLN A 5 24.425 -3.793 -3.671 1.00 20.00 H new ATOM 0 HE22 GLN A 5 24.090 -3.396 -5.360 1.00 20.00 H new ATOM 73 N TRP A 6 26.402 0.660 -0.222 1.00 20.00 N ATOM 74 CA TRP A 6 27.723 0.508 0.392 1.00 20.00 C ATOM 75 C TRP A 6 27.629 0.086 1.869 1.00 20.00 C ATOM 76 O TRP A 6 28.268 -0.885 2.264 1.00 20.00 O ATOM 77 CB TRP A 6 28.536 1.795 0.204 1.00 20.00 C ATOM 78 CG TRP A 6 29.963 1.691 0.626 1.00 20.00 C ATOM 79 CD1 TRP A 6 30.967 1.206 -0.137 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.566 2.052 1.908 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.135 1.210 0.594 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.955 1.745 1.846 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.090 2.609 3.115 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.835 1.993 2.906 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.962 2.852 4.196 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.333 2.555 4.090 1.00 20.00 C ATOM 0 H TRP A 6 26.281 1.543 -0.719 1.00 20.00 H new ATOM 0 HA TRP A 6 28.248 -0.302 -0.114 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.501 2.082 -0.847 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.060 2.596 0.769 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.870 0.869 -1.158 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.027 0.858 0.247 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.042 2.853 3.212 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.885 1.755 2.814 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.574 3.270 5.113 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.997 2.759 4.917 1.00 20.00 H new ATOM 97 N LEU A 7 26.784 0.753 2.669 1.00 20.00 N ATOM 98 CA LEU A 7 26.528 0.356 4.059 1.00 20.00 C ATOM 99 C LEU A 7 25.880 -1.034 4.186 1.00 20.00 C ATOM 100 O LEU A 7 26.337 -1.824 5.014 1.00 20.00 O ATOM 101 CB LEU A 7 25.680 1.425 4.768 1.00 20.00 C ATOM 102 CG LEU A 7 26.413 2.763 4.988 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.411 3.810 5.481 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.541 2.648 6.022 1.00 20.00 C ATOM 0 H LEU A 7 26.262 1.578 2.372 1.00 20.00 H new ATOM 0 HA LEU A 7 27.499 0.280 4.549 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.780 1.608 4.181 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.357 1.036 5.734 1.00 20.00 H new ATOM 0 HG LEU A 7 26.855 3.053 4.034 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.924 4.759 5.638 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.626 3.941 4.736 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.969 3.477 6.420 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.026 3.617 6.141 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.127 2.330 6.979 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.273 1.915 5.682 1.00 20.00 H new ATOM 116 N LYS A 8 24.860 -1.356 3.372 1.00 20.00 N ATOM 117 CA LYS A 8 24.180 -2.669 3.365 1.00 20.00 C ATOM 118 C LYS A 8 25.149 -3.845 3.201 1.00 20.00 C ATOM 119 O LYS A 8 24.986 -4.852 3.883 1.00 20.00 O ATOM 120 CB LYS A 8 23.122 -2.720 2.251 1.00 20.00 C ATOM 121 CG LYS A 8 21.829 -1.948 2.575 1.00 20.00 C ATOM 122 CD LYS A 8 21.146 -1.449 1.287 1.00 20.00 C ATOM 123 CE LYS A 8 19.683 -1.879 1.156 1.00 20.00 C ATOM 124 NZ LYS A 8 19.275 -1.893 -0.270 1.00 20.00 N ATOM 0 H LYS A 8 24.477 -0.703 2.689 1.00 20.00 H new ATOM 0 HA LYS A 8 23.704 -2.772 4.340 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.554 -2.316 1.336 1.00 20.00 H new ATOM 0 HB3 LYS A 8 22.870 -3.762 2.051 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.145 -2.593 3.127 1.00 20.00 H new ATOM 0 HG3 LYS A 8 22.059 -1.100 3.220 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.199 -0.361 1.257 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.702 -1.819 0.426 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.548 -2.870 1.589 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.045 -1.196 1.717 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.280 -2.187 -0.344 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 19.385 -0.940 -0.672 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 19.873 -2.562 -0.796 1.00 20.00 H new ATOM 138 N ASP A 9 26.173 -3.708 2.354 1.00 20.00 N ATOM 139 CA ASP A 9 27.234 -4.707 2.156 1.00 20.00 C ATOM 140 C ASP A 9 28.272 -4.766 3.312 1.00 20.00 C ATOM 141 O ASP A 9 29.353 -5.335 3.162 1.00 20.00 O ATOM 142 CB ASP A 9 27.878 -4.476 0.776 1.00 20.00 C ATOM 143 CG ASP A 9 26.911 -4.771 -0.380 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.535 -5.956 -0.519 1.00 20.00 O ATOM 145 OD2 ASP A 9 26.568 -3.826 -1.130 1.00 20.00 O ATOM 0 H ASP A 9 26.293 -2.880 1.771 1.00 20.00 H new ATOM 0 HA ASP A 9 26.778 -5.697 2.178 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.219 -3.443 0.706 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.759 -5.110 0.679 1.00 20.00 H new ATOM 150 N GLY A 10 27.970 -4.197 4.490 1.00 20.00 N ATOM 151 CA GLY A 10 28.883 -4.162 5.637 1.00 20.00 C ATOM 152 C GLY A 10 29.899 -3.019 5.548 1.00 20.00 C ATOM 153 O GLY A 10 31.015 -3.143 6.065 1.00 20.00 O ATOM 0 H GLY A 10 27.074 -3.744 4.672 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.304 -4.057 6.554 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.415 -5.111 5.702 1.00 20.00 H new ATOM 157 N GLY A 11 29.533 -1.927 4.868 1.00 20.00 N ATOM 158 CA GLY A 11 30.378 -0.766 4.610 1.00 20.00 C ATOM 159 C GLY A 11 31.671 -1.148 3.872 1.00 20.00 C ATOM 160 O GLY A 11 31.607 -1.676 2.758 1.00 20.00 O ATOM 0 H GLY A 11 28.600 -1.828 4.468 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.824 -0.039 4.017 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.629 -0.283 5.554 1.00 20.00 H new ATOM 164 N PRO A 12 32.857 -0.923 4.471 1.00 20.00 N ATOM 165 CA PRO A 12 34.130 -1.229 3.825 1.00 20.00 C ATOM 166 C PRO A 12 34.448 -2.734 3.796 1.00 20.00 C ATOM 167 O PRO A 12 35.412 -3.128 3.140 1.00 20.00 O ATOM 168 CB PRO A 12 35.171 -0.430 4.616 1.00 20.00 C ATOM 169 CG PRO A 12 34.589 -0.352 6.027 1.00 20.00 C ATOM 170 CD PRO A 12 33.076 -0.396 5.814 1.00 20.00 C ATOM 0 HA PRO A 12 34.114 -0.952 2.771 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.141 -0.926 4.612 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.319 0.563 4.191 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.928 -1.184 6.644 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.893 0.564 6.533 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.598 -1.030 6.561 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.642 0.599 5.915 1.00 20.00 H new ATOM 178 N SER A 13 33.649 -3.584 4.462 1.00 20.00 N ATOM 179 CA SER A 13 33.903 -5.026 4.617 1.00 20.00 C ATOM 180 C SER A 13 34.061 -5.763 3.281 1.00 20.00 C ATOM 181 O SER A 13 34.881 -6.665 3.171 1.00 20.00 O ATOM 182 CB SER A 13 32.788 -5.694 5.431 1.00 20.00 C ATOM 183 OG SER A 13 32.600 -5.038 6.670 1.00 20.00 O ATOM 0 H SER A 13 32.789 -3.281 4.918 1.00 20.00 H new ATOM 0 HA SER A 13 34.852 -5.101 5.148 1.00 20.00 H new ATOM 0 HB2 SER A 13 31.858 -5.677 4.862 1.00 20.00 H new ATOM 0 HB3 SER A 13 33.037 -6.741 5.604 1.00 20.00 H new ATOM 0 HG SER A 13 31.750 -4.551 6.657 1.00 20.00 H new ATOM 189 N SER A 14 33.315 -5.340 2.249 1.00 20.00 N ATOM 190 CA SER A 14 33.402 -5.838 0.870 1.00 20.00 C ATOM 191 C SER A 14 34.705 -5.480 0.138 1.00 20.00 C ATOM 192 O SER A 14 34.899 -5.926 -0.990 1.00 20.00 O ATOM 193 CB SER A 14 32.222 -5.316 0.022 1.00 20.00 C ATOM 194 OG SER A 14 31.248 -4.616 0.774 1.00 20.00 O ATOM 0 H SER A 14 32.607 -4.613 2.358 1.00 20.00 H new ATOM 0 HA SER A 14 33.373 -6.923 0.973 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.608 -4.659 -0.757 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.745 -6.158 -0.479 1.00 20.00 H new ATOM 0 HG SER A 14 30.890 -5.203 1.473 1.00 20.00 H new ATOM 200 N GLY A 15 35.566 -4.627 0.713 1.00 20.00 N ATOM 201 CA GLY A 15 36.772 -4.109 0.060 1.00 20.00 C ATOM 202 C GLY A 15 36.521 -2.936 -0.900 1.00 20.00 C ATOM 203 O GLY A 15 37.456 -2.474 -1.550 1.00 20.00 O ATOM 0 H GLY A 15 35.439 -4.273 1.661 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.477 -3.790 0.827 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.248 -4.919 -0.493 1.00 20.00 H new ATOM 207 N ARG A 16 35.274 -2.450 -1.008 1.00 20.00 N ATOM 208 CA ARG A 16 34.878 -1.349 -1.899 1.00 20.00 C ATOM 209 C ARG A 16 35.024 0.005 -1.180 1.00 20.00 C ATOM 210 O ARG A 16 34.568 0.112 -0.040 1.00 20.00 O ATOM 211 CB ARG A 16 33.436 -1.597 -2.389 1.00 20.00 C ATOM 212 CG ARG A 16 33.109 -0.764 -3.641 1.00 20.00 C ATOM 213 CD ARG A 16 31.915 -1.309 -4.440 1.00 20.00 C ATOM 214 NE ARG A 16 30.605 -0.913 -3.883 1.00 20.00 N ATOM 215 CZ ARG A 16 29.716 -0.087 -4.429 1.00 20.00 C ATOM 216 NH1 ARG A 16 29.966 0.585 -5.532 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.538 0.078 -3.873 1.00 20.00 N ATOM 0 H ARG A 16 34.495 -2.821 -0.465 1.00 20.00 H new ATOM 0 HA ARG A 16 35.535 -1.314 -2.768 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.304 -2.656 -2.612 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.734 -1.349 -1.593 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.898 0.262 -3.341 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.986 -0.733 -4.287 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.985 -0.957 -5.469 1.00 20.00 H new ATOM 0 HD3 ARG A 16 31.974 -2.397 -4.471 1.00 20.00 H new ATOM 0 HE ARG A 16 30.355 -1.317 -2.981 1.00 20.00 H new ATOM 0 HH11 ARG A 16 30.867 0.482 -5.999 1.00 20.00 H new ATOM 0 HH12 ARG A 16 29.259 1.209 -5.920 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.302 -0.428 -3.019 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.859 0.712 -4.295 1.00 20.00 H new ATOM 231 N PRO A 17 35.610 1.051 -1.798 1.00 20.00 N ATOM 232 CA PRO A 17 35.769 2.352 -1.144 1.00 20.00 C ATOM 233 C PRO A 17 34.427 3.110 -1.010 1.00 20.00 C ATOM 234 O PRO A 17 33.526 2.901 -1.828 1.00 20.00 O ATOM 235 CB PRO A 17 36.780 3.113 -2.009 1.00 20.00 C ATOM 236 CG PRO A 17 36.593 2.520 -3.405 1.00 20.00 C ATOM 237 CD PRO A 17 36.191 1.071 -3.133 1.00 20.00 C ATOM 0 HA PRO A 17 36.120 2.243 -0.118 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.584 4.185 -2.001 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.799 2.972 -1.649 1.00 20.00 H new ATOM 0 HG2 PRO A 17 35.823 3.051 -3.965 1.00 20.00 H new ATOM 0 HG3 PRO A 17 37.510 2.578 -3.991 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.473 0.721 -3.875 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.056 0.410 -3.190 1.00 20.00 H new ATOM 245 N PRO A 18 34.279 3.995 -0.002 1.00 20.00 N ATOM 246 CA PRO A 18 33.062 4.778 0.228 1.00 20.00 C ATOM 247 C PRO A 18 32.861 5.865 -0.851 1.00 20.00 C ATOM 248 O PRO A 18 33.756 6.688 -1.052 1.00 20.00 O ATOM 249 CB PRO A 18 33.222 5.395 1.623 1.00 20.00 C ATOM 250 CG PRO A 18 34.732 5.448 1.840 1.00 20.00 C ATOM 251 CD PRO A 18 35.251 4.246 1.055 1.00 20.00 C ATOM 0 HA PRO A 18 32.175 4.148 0.168 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.778 6.389 1.672 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.731 4.789 2.385 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.157 6.381 1.471 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.988 5.377 2.897 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.236 4.451 0.636 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.355 3.375 1.702 1.00 20.00 H new ATOM 259 N PRO A 19 31.709 5.899 -1.554 1.00 20.00 N ATOM 260 CA PRO A 19 31.444 6.867 -2.618 1.00 20.00 C ATOM 261 C PRO A 19 30.987 8.230 -2.061 1.00 20.00 C ATOM 262 O PRO A 19 29.785 8.478 -1.931 1.00 20.00 O ATOM 263 CB PRO A 19 30.386 6.189 -3.497 1.00 20.00 C ATOM 264 CG PRO A 19 29.571 5.368 -2.496 1.00 20.00 C ATOM 265 CD PRO A 19 30.615 4.938 -1.464 1.00 20.00 C ATOM 0 HA PRO A 19 32.339 7.111 -3.191 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.766 6.920 -4.017 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.841 5.557 -4.260 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.776 5.960 -2.042 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.097 4.509 -2.971 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.188 4.929 -0.461 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.969 3.928 -1.668 1.00 20.00 H new