USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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= 1.05 K(o=1.1,f=-0.19) USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= -0.184 (180deg=-0.913) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -93:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.401 6.179 -3.638 1.00 20.00 N ATOM 16 CA ALA A 2 25.472 4.723 -3.466 1.00 20.00 C ATOM 17 C ALA A 2 25.742 4.290 -2.003 1.00 20.00 C ATOM 18 O ALA A 2 25.936 3.106 -1.727 1.00 20.00 O ATOM 19 CB ALA A 2 26.506 4.170 -4.458 1.00 20.00 C ATOM 0 HA ALA A 2 24.495 4.292 -3.687 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.575 3.088 -4.347 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.199 4.411 -5.476 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.479 4.618 -4.257 1.00 20.00 H new ATOM 25 N TYR A 3 25.734 5.232 -1.046 1.00 20.00 N ATOM 26 CA TYR A 3 26.106 5.000 0.356 1.00 20.00 C ATOM 27 C TYR A 3 25.206 3.964 1.056 1.00 20.00 C ATOM 28 O TYR A 3 25.689 3.118 1.811 1.00 20.00 O ATOM 29 CB TYR A 3 26.097 6.344 1.105 1.00 20.00 C ATOM 30 CG TYR A 3 27.134 6.440 2.208 1.00 20.00 C ATOM 31 CD1 TYR A 3 26.987 5.693 3.394 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.253 7.281 2.044 1.00 20.00 C ATOM 33 CE1 TYR A 3 27.953 5.791 4.412 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.215 7.393 3.064 1.00 20.00 C ATOM 35 CZ TYR A 3 29.061 6.651 4.256 1.00 20.00 C ATOM 36 OH TYR A 3 29.954 6.785 5.272 1.00 20.00 O ATOM 0 H TYR A 3 25.462 6.197 -1.232 1.00 20.00 H new ATOM 0 HA TYR A 3 27.109 4.573 0.372 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.266 7.149 0.389 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.108 6.503 1.535 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.132 5.045 3.521 1.00 20.00 H new ATOM 0 HD2 TYR A 3 28.373 7.843 1.129 1.00 20.00 H new ATOM 0 HE1 TYR A 3 27.846 5.207 5.314 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.068 8.043 2.936 1.00 20.00 H new ATOM 0 HH TYR A 3 30.659 7.412 5.007 1.00 20.00 H new ATOM 46 N ALA A 4 23.897 3.988 0.766 1.00 20.00 N ATOM 47 CA ALA A 4 22.930 3.022 1.288 1.00 20.00 C ATOM 48 C ALA A 4 23.226 1.580 0.835 1.00 20.00 C ATOM 49 O ALA A 4 22.975 0.631 1.583 1.00 20.00 O ATOM 50 CB ALA A 4 21.527 3.447 0.839 1.00 20.00 C ATOM 0 H ALA A 4 23.479 4.689 0.154 1.00 20.00 H new ATOM 0 HA ALA A 4 23.001 3.021 2.376 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.793 2.737 1.220 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.306 4.441 1.228 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.483 3.465 -0.250 1.00 20.00 H new ATOM 56 N GLN A 5 23.769 1.414 -0.380 1.00 20.00 N ATOM 57 CA GLN A 5 24.248 0.130 -0.883 1.00 20.00 C ATOM 58 C GLN A 5 25.603 -0.225 -0.258 1.00 20.00 C ATOM 59 O GLN A 5 25.773 -1.347 0.206 1.00 20.00 O ATOM 60 CB GLN A 5 24.338 0.155 -2.416 1.00 20.00 C ATOM 61 CG GLN A 5 24.277 -1.270 -2.997 1.00 20.00 C ATOM 62 CD GLN A 5 25.286 -1.471 -4.122 1.00 20.00 C ATOM 63 OE1 GLN A 5 25.157 -0.926 -5.208 1.00 20.00 O ATOM 64 NE2 GLN A 5 26.328 -2.245 -3.899 1.00 20.00 N ATOM 0 H GLN A 5 23.887 2.179 -1.044 1.00 20.00 H new ATOM 0 HA GLN A 5 23.534 -0.642 -0.597 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.521 0.752 -2.822 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.267 0.636 -2.721 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.469 -1.993 -2.204 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.272 -1.466 -3.372 1.00 20.00 H new ATOM 0 HE21 GLN A 5 26.440 -2.702 -2.994 1.00 20.00 H new ATOM 0 HE22 GLN A 5 27.023 -2.388 -4.631 1.00 20.00 H new ATOM 73 N TRP A 6 26.534 0.736 -0.163 1.00 20.00 N ATOM 74 CA TRP A 6 27.830 0.542 0.497 1.00 20.00 C ATOM 75 C TRP A 6 27.670 -0.073 1.896 1.00 20.00 C ATOM 76 O TRP A 6 28.267 -1.107 2.188 1.00 20.00 O ATOM 77 CB TRP A 6 28.609 1.866 0.534 1.00 20.00 C ATOM 78 CG TRP A 6 30.031 1.739 0.984 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.047 1.284 0.219 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.616 2.033 2.292 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.210 1.254 0.960 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.007 1.722 2.237 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.120 2.525 3.519 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.867 1.903 3.328 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.972 2.704 4.627 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.343 2.403 4.531 1.00 20.00 C ATOM 0 H TRP A 6 26.407 1.673 -0.544 1.00 20.00 H new ATOM 0 HA TRP A 6 28.409 -0.173 -0.087 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.595 2.309 -0.462 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.092 2.558 1.198 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.962 0.988 -0.816 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.108 0.926 0.605 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.072 2.768 3.610 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.916 1.662 3.245 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.569 3.075 5.558 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.991 2.556 5.381 1.00 20.00 H new ATOM 97 N LEU A 7 26.797 0.500 2.737 1.00 20.00 N ATOM 98 CA LEU A 7 26.462 -0.076 4.044 1.00 20.00 C ATOM 99 C LEU A 7 25.819 -1.474 3.942 1.00 20.00 C ATOM 100 O LEU A 7 26.152 -2.346 4.744 1.00 20.00 O ATOM 101 CB LEU A 7 25.559 0.893 4.826 1.00 20.00 C ATOM 102 CG LEU A 7 26.240 2.221 5.217 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.194 3.171 5.806 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.355 2.026 6.252 1.00 20.00 C ATOM 0 H LEU A 7 26.307 1.370 2.531 1.00 20.00 H new ATOM 0 HA LEU A 7 27.398 -0.216 4.585 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.677 1.114 4.225 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.211 0.396 5.732 1.00 20.00 H new ATOM 0 HG LEU A 7 26.686 2.633 4.312 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.671 4.111 6.084 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.418 3.363 5.065 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.746 2.716 6.690 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.801 2.991 6.492 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.938 1.583 7.157 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.119 1.365 5.843 1.00 20.00 H new ATOM 116 N LYS A 8 24.941 -1.712 2.952 1.00 20.00 N ATOM 117 CA LYS A 8 24.296 -3.015 2.699 1.00 20.00 C ATOM 118 C LYS A 8 25.317 -4.137 2.475 1.00 20.00 C ATOM 119 O LYS A 8 25.151 -5.220 3.028 1.00 20.00 O ATOM 120 CB LYS A 8 23.334 -2.901 1.499 1.00 20.00 C ATOM 121 CG LYS A 8 22.318 -4.050 1.385 1.00 20.00 C ATOM 122 CD LYS A 8 21.192 -4.035 2.435 1.00 20.00 C ATOM 123 CE LYS A 8 19.978 -3.180 2.037 1.00 20.00 C ATOM 124 NZ LYS A 8 20.266 -1.724 2.029 1.00 20.00 N ATOM 0 H LYS A 8 24.653 -0.990 2.291 1.00 20.00 H new ATOM 0 HA LYS A 8 23.729 -3.282 3.591 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.791 -1.959 1.573 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.921 -2.859 0.582 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.868 -4.019 0.393 1.00 20.00 H new ATOM 0 HG3 LYS A 8 22.853 -4.996 1.463 1.00 20.00 H new ATOM 0 HD2 LYS A 8 20.861 -5.058 2.612 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.593 -3.662 3.378 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.638 -3.482 1.046 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.160 -3.378 2.729 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 19.375 -1.193 2.109 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 20.883 -1.488 2.832 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 20.742 -1.469 1.140 1.00 20.00 H new ATOM 138 N ASP A 9 26.390 -3.863 1.727 1.00 20.00 N ATOM 139 CA ASP A 9 27.511 -4.782 1.467 1.00 20.00 C ATOM 140 C ASP A 9 28.532 -4.880 2.627 1.00 20.00 C ATOM 141 O ASP A 9 29.674 -5.315 2.423 1.00 20.00 O ATOM 142 CB ASP A 9 28.191 -4.371 0.153 1.00 20.00 C ATOM 143 CG ASP A 9 27.260 -4.556 -1.044 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.985 -5.728 -1.380 1.00 20.00 O ATOM 145 OD2 ASP A 9 26.840 -3.530 -1.625 1.00 20.00 O ATOM 0 H ASP A 9 26.510 -2.961 1.266 1.00 20.00 H new ATOM 0 HA ASP A 9 27.097 -5.787 1.382 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.503 -3.328 0.215 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.093 -4.965 0.008 1.00 20.00 H new ATOM 150 N GLY A 10 28.140 -4.466 3.842 1.00 20.00 N ATOM 151 CA GLY A 10 28.967 -4.515 5.049 1.00 20.00 C ATOM 152 C GLY A 10 29.892 -3.306 5.204 1.00 20.00 C ATOM 153 O GLY A 10 30.913 -3.404 5.884 1.00 20.00 O ATOM 0 H GLY A 10 27.212 -4.078 4.012 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.318 -4.580 5.922 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.569 -5.423 5.031 1.00 20.00 H new ATOM 157 N GLY A 11 29.567 -2.181 4.558 1.00 20.00 N ATOM 158 CA GLY A 11 30.392 -0.978 4.526 1.00 20.00 C ATOM 159 C GLY A 11 31.763 -1.276 3.909 1.00 20.00 C ATOM 160 O GLY A 11 31.826 -1.651 2.738 1.00 20.00 O ATOM 0 H GLY A 11 28.699 -2.084 4.031 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.889 -0.202 3.949 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.519 -0.592 5.537 1.00 20.00 H new ATOM 164 N PRO A 12 32.872 -1.144 4.660 1.00 20.00 N ATOM 165 CA PRO A 12 34.203 -1.410 4.128 1.00 20.00 C ATOM 166 C PRO A 12 34.539 -2.909 4.026 1.00 20.00 C ATOM 167 O PRO A 12 35.531 -3.247 3.380 1.00 20.00 O ATOM 168 CB PRO A 12 35.151 -0.665 5.071 1.00 20.00 C ATOM 169 CG PRO A 12 34.431 -0.699 6.419 1.00 20.00 C ATOM 170 CD PRO A 12 32.947 -0.718 6.052 1.00 20.00 C ATOM 0 HA PRO A 12 34.288 -1.067 3.097 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.124 -1.152 5.126 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.325 0.358 4.737 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.709 -1.580 6.997 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.680 0.172 7.025 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.396 -1.402 6.698 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.503 0.269 6.180 1.00 20.00 H new ATOM 178 N SER A 13 33.736 -3.820 4.606 1.00 20.00 N ATOM 179 CA SER A 13 34.036 -5.264 4.647 1.00 20.00 C ATOM 180 C SER A 13 34.203 -5.910 3.268 1.00 20.00 C ATOM 181 O SER A 13 34.970 -6.858 3.126 1.00 20.00 O ATOM 182 CB SER A 13 32.941 -6.019 5.402 1.00 20.00 C ATOM 183 OG SER A 13 32.999 -5.700 6.776 1.00 20.00 O ATOM 0 H SER A 13 32.857 -3.575 5.061 1.00 20.00 H new ATOM 0 HA SER A 13 34.994 -5.339 5.161 1.00 20.00 H new ATOM 0 HB2 SER A 13 31.962 -5.757 5.000 1.00 20.00 H new ATOM 0 HB3 SER A 13 33.065 -7.093 5.263 1.00 20.00 H new ATOM 0 HG SER A 13 32.294 -6.185 7.254 1.00 20.00 H new ATOM 189 N SER A 14 33.515 -5.391 2.248 1.00 20.00 N ATOM 190 CA SER A 14 33.622 -5.818 0.849 1.00 20.00 C ATOM 191 C SER A 14 34.883 -5.287 0.137 1.00 20.00 C ATOM 192 O SER A 14 35.098 -5.619 -1.026 1.00 20.00 O ATOM 193 CB SER A 14 32.348 -5.411 0.076 1.00 20.00 C ATOM 194 OG SER A 14 31.550 -4.464 0.773 1.00 20.00 O ATOM 0 H SER A 14 32.843 -4.634 2.378 1.00 20.00 H new ATOM 0 HA SER A 14 33.719 -6.904 0.859 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.634 -4.995 -0.890 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.752 -6.301 -0.124 1.00 20.00 H new ATOM 0 HG SER A 14 30.873 -4.934 1.303 1.00 20.00 H new ATOM 200 N GLY A 15 35.712 -4.456 0.790 1.00 20.00 N ATOM 201 CA GLY A 15 36.925 -3.862 0.208 1.00 20.00 C ATOM 202 C GLY A 15 36.663 -2.696 -0.757 1.00 20.00 C ATOM 203 O GLY A 15 37.591 -2.198 -1.393 1.00 20.00 O ATOM 0 H GLY A 15 35.554 -4.173 1.757 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.566 -3.511 1.016 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.476 -4.639 -0.322 1.00 20.00 H new ATOM 207 N ARG A 16 35.402 -2.262 -0.879 1.00 20.00 N ATOM 208 CA ARG A 16 34.929 -1.170 -1.735 1.00 20.00 C ATOM 209 C ARG A 16 35.138 0.186 -1.031 1.00 20.00 C ATOM 210 O ARG A 16 34.691 0.332 0.110 1.00 20.00 O ATOM 211 CB ARG A 16 33.435 -1.432 -2.007 1.00 20.00 C ATOM 212 CG ARG A 16 32.704 -0.385 -2.865 1.00 20.00 C ATOM 213 CD ARG A 16 32.624 -0.737 -4.354 1.00 20.00 C ATOM 214 NE ARG A 16 31.658 0.150 -5.031 1.00 20.00 N ATOM 215 CZ ARG A 16 31.182 0.032 -6.264 1.00 20.00 C ATOM 216 NH1 ARG A 16 31.640 -0.873 -7.097 1.00 20.00 N ATOM 217 NH2 ARG A 16 30.224 0.827 -6.683 1.00 20.00 N ATOM 0 H ARG A 16 34.641 -2.690 -0.351 1.00 20.00 H new ATOM 0 HA ARG A 16 35.484 -1.131 -2.672 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.341 -2.401 -2.497 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.921 -1.508 -1.049 1.00 20.00 H new ATOM 0 HG2 ARG A 16 31.693 -0.257 -2.479 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.210 0.574 -2.757 1.00 20.00 H new ATOM 0 HD2 ARG A 16 33.607 -0.636 -4.813 1.00 20.00 H new ATOM 0 HD3 ARG A 16 32.322 -1.777 -4.475 1.00 20.00 H new ATOM 0 HE ARG A 16 31.317 0.944 -4.489 1.00 20.00 H new ATOM 0 HH11 ARG A 16 32.381 -1.509 -6.802 1.00 20.00 H new ATOM 0 HH12 ARG A 16 31.255 -0.940 -8.039 1.00 20.00 H new ATOM 0 HH21 ARG A 16 29.843 1.539 -6.060 1.00 20.00 H new ATOM 0 HH22 ARG A 16 29.861 0.733 -7.632 1.00 20.00 H new ATOM 231 N PRO A 17 35.732 1.206 -1.683 1.00 20.00 N ATOM 232 CA PRO A 17 35.848 2.541 -1.095 1.00 20.00 C ATOM 233 C PRO A 17 34.464 3.212 -0.942 1.00 20.00 C ATOM 234 O PRO A 17 33.604 3.030 -1.809 1.00 20.00 O ATOM 235 CB PRO A 17 36.771 3.323 -2.035 1.00 20.00 C ATOM 236 CG PRO A 17 36.601 2.633 -3.388 1.00 20.00 C ATOM 237 CD PRO A 17 36.300 1.179 -3.024 1.00 20.00 C ATOM 0 HA PRO A 17 36.258 2.505 -0.086 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.489 4.375 -2.086 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.807 3.287 -1.697 1.00 20.00 H new ATOM 0 HG2 PRO A 17 35.789 3.077 -3.964 1.00 20.00 H new ATOM 0 HG3 PRO A 17 37.503 2.715 -3.994 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.601 0.736 -3.734 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.207 0.575 -3.051 1.00 20.00 H new ATOM 245 N PRO A 18 34.228 3.993 0.133 1.00 20.00 N ATOM 246 CA PRO A 18 32.962 4.693 0.347 1.00 20.00 C ATOM 247 C PRO A 18 32.751 5.812 -0.691 1.00 20.00 C ATOM 248 O PRO A 18 33.676 6.586 -0.945 1.00 20.00 O ATOM 249 CB PRO A 18 33.021 5.253 1.772 1.00 20.00 C ATOM 250 CG PRO A 18 34.516 5.356 2.068 1.00 20.00 C ATOM 251 CD PRO A 18 35.125 4.213 1.257 1.00 20.00 C ATOM 0 HA PRO A 18 32.116 4.017 0.226 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.533 6.225 1.839 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.518 4.595 2.481 1.00 20.00 H new ATOM 0 HG2 PRO A 18 34.919 6.322 1.764 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.722 5.246 3.133 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.126 4.470 0.912 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.219 3.312 1.863 1.00 20.00 H new ATOM 259 N PRO A 19 31.548 5.932 -1.286 1.00 20.00 N ATOM 260 CA PRO A 19 31.232 6.991 -2.238 1.00 20.00 C ATOM 261 C PRO A 19 30.971 8.319 -1.511 1.00 20.00 C ATOM 262 O PRO A 19 30.153 8.375 -0.591 1.00 20.00 O ATOM 263 CB PRO A 19 29.994 6.488 -2.985 1.00 20.00 C ATOM 264 CG PRO A 19 29.267 5.643 -1.937 1.00 20.00 C ATOM 265 CD PRO A 19 30.396 5.063 -1.087 1.00 20.00 C ATOM 0 HA PRO A 19 32.053 7.196 -2.925 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.374 7.313 -3.337 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.265 5.897 -3.860 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.586 6.248 -1.338 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.671 4.857 -2.401 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.112 5.029 -0.035 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.624 4.041 -1.389 1.00 20.00 H new