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 79:sc= 0.305 USER MOD Single : A 5 GLN : amide:sc= 1.1 K(o=1.1,f=-0.13) USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00437) USER MOD Single : A 13 SER OG : rot 89:sc= 1.17 USER MOD Single : A 14 SER OG : rot -103:sc= 0.196 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.682 6.024 -3.812 1.00 20.00 N ATOM 16 CA ALA A 2 25.672 4.567 -3.648 1.00 20.00 C ATOM 17 C ALA A 2 25.957 4.131 -2.190 1.00 20.00 C ATOM 18 O ALA A 2 26.280 2.964 -1.935 1.00 20.00 O ATOM 19 CB ALA A 2 26.656 3.969 -4.664 1.00 20.00 C ATOM 0 HA ALA A 2 24.673 4.180 -3.850 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.668 2.884 -4.563 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.344 4.236 -5.674 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.655 4.362 -4.477 1.00 20.00 H new ATOM 25 N TYR A 3 25.869 5.078 -1.240 1.00 20.00 N ATOM 26 CA TYR A 3 26.174 4.895 0.183 1.00 20.00 C ATOM 27 C TYR A 3 25.212 3.913 0.869 1.00 20.00 C ATOM 28 O TYR A 3 25.641 3.080 1.667 1.00 20.00 O ATOM 29 CB TYR A 3 26.163 6.258 0.898 1.00 20.00 C ATOM 30 CG TYR A 3 27.093 6.293 2.095 1.00 20.00 C ATOM 31 CD1 TYR A 3 26.720 5.682 3.310 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.363 6.891 1.972 1.00 20.00 C ATOM 33 CE1 TYR A 3 27.629 5.638 4.383 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.279 6.840 3.040 1.00 20.00 C ATOM 35 CZ TYR A 3 28.917 6.195 4.243 1.00 20.00 C ATOM 36 OH TYR A 3 29.812 6.075 5.259 1.00 20.00 O ATOM 0 H TYR A 3 25.571 6.029 -1.455 1.00 20.00 H new ATOM 0 HA TYR A 3 27.169 4.456 0.253 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.454 7.037 0.193 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.148 6.486 1.224 1.00 20.00 H new ATOM 0 HD1 TYR A 3 25.737 5.248 3.417 1.00 20.00 H new ATOM 0 HD2 TYR A 3 28.635 7.391 1.054 1.00 20.00 H new ATOM 0 HE1 TYR A 3 27.340 5.177 5.316 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.255 7.292 2.940 1.00 20.00 H new ATOM 0 HH TYR A 3 30.206 5.178 5.244 1.00 20.00 H new ATOM 46 N ALA A 4 23.921 3.965 0.512 1.00 20.00 N ATOM 47 CA ALA A 4 22.914 3.008 0.965 1.00 20.00 C ATOM 48 C ALA A 4 23.341 1.566 0.646 1.00 20.00 C ATOM 49 O ALA A 4 23.329 0.707 1.528 1.00 20.00 O ATOM 50 CB ALA A 4 21.567 3.363 0.322 1.00 20.00 C ATOM 0 H ALA A 4 23.547 4.684 -0.107 1.00 20.00 H new ATOM 0 HA ALA A 4 22.811 3.068 2.048 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.808 2.655 0.653 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.277 4.371 0.618 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.658 3.316 -0.763 1.00 20.00 H new ATOM 56 N GLN A 5 23.777 1.318 -0.597 1.00 20.00 N ATOM 57 CA GLN A 5 24.310 0.023 -1.014 1.00 20.00 C ATOM 58 C GLN A 5 25.632 -0.302 -0.303 1.00 20.00 C ATOM 59 O GLN A 5 25.807 -1.427 0.150 1.00 20.00 O ATOM 60 CB GLN A 5 24.498 -0.015 -2.538 1.00 20.00 C ATOM 61 CG GLN A 5 24.437 -1.463 -3.052 1.00 20.00 C ATOM 62 CD GLN A 5 25.333 -1.679 -4.265 1.00 20.00 C ATOM 63 OE1 GLN A 5 25.083 -1.167 -5.344 1.00 20.00 O ATOM 64 NE2 GLN A 5 26.417 -2.414 -4.122 1.00 20.00 N ATOM 0 H GLN A 5 23.768 2.016 -1.341 1.00 20.00 H new ATOM 0 HA GLN A 5 23.585 -0.739 -0.728 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.724 0.581 -3.021 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.456 0.431 -2.803 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.737 -2.143 -2.255 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.408 -1.712 -3.313 1.00 20.00 H new ATOM 0 HE21 GLN A 5 26.627 -2.843 -3.221 1.00 20.00 H new ATOM 0 HE22 GLN A 5 27.046 -2.554 -4.913 1.00 20.00 H new ATOM 73 N TRP A 6 26.547 0.673 -0.179 1.00 20.00 N ATOM 74 CA TRP A 6 27.829 0.514 0.522 1.00 20.00 C ATOM 75 C TRP A 6 27.643 -0.019 1.948 1.00 20.00 C ATOM 76 O TRP A 6 28.290 -0.992 2.333 1.00 20.00 O ATOM 77 CB TRP A 6 28.602 1.841 0.526 1.00 20.00 C ATOM 78 CG TRP A 6 30.014 1.739 1.009 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.055 1.253 0.296 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.557 2.097 2.317 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.197 1.273 1.071 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.952 1.799 2.318 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.016 2.637 3.505 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.775 2.043 3.426 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.829 2.871 4.631 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.206 2.587 4.590 1.00 20.00 C ATOM 0 H TRP A 6 26.414 1.606 -0.569 1.00 20.00 H new ATOM 0 HA TRP A 6 28.413 -0.230 -0.020 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.607 2.246 -0.486 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.068 2.555 1.153 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.001 0.903 -0.724 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.109 0.939 0.758 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.963 2.874 3.550 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.830 1.816 3.386 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.392 3.272 5.533 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.825 2.787 5.452 1.00 20.00 H new ATOM 97 N LEU A 7 26.714 0.565 2.715 1.00 20.00 N ATOM 98 CA LEU A 7 26.324 0.021 4.016 1.00 20.00 C ATOM 99 C LEU A 7 25.738 -1.393 3.889 1.00 20.00 C ATOM 100 O LEU A 7 26.156 -2.283 4.629 1.00 20.00 O ATOM 101 CB LEU A 7 25.348 0.979 4.719 1.00 20.00 C ATOM 102 CG LEU A 7 25.991 2.303 5.179 1.00 20.00 C ATOM 103 CD1 LEU A 7 24.908 3.200 5.785 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.089 2.086 6.229 1.00 20.00 C ATOM 0 H LEU A 7 26.218 1.417 2.453 1.00 20.00 H new ATOM 0 HA LEU A 7 27.220 -0.068 4.631 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.524 1.203 4.042 1.00 20.00 H new ATOM 0 HB3 LEU A 7 24.920 0.474 5.585 1.00 20.00 H new ATOM 0 HG LEU A 7 26.448 2.766 4.305 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.355 4.139 6.113 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.143 3.404 5.036 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.454 2.696 6.639 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.510 3.049 6.520 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.663 1.597 7.105 1.00 20.00 H new ATOM 0 HD23 LEU A 7 27.875 1.458 5.809 1.00 20.00 H new ATOM 116 N LYS A 8 24.819 -1.618 2.938 1.00 20.00 N ATOM 117 CA LYS A 8 24.154 -2.911 2.700 1.00 20.00 C ATOM 118 C LYS A 8 25.123 -4.063 2.403 1.00 20.00 C ATOM 119 O LYS A 8 24.908 -5.166 2.896 1.00 20.00 O ATOM 120 CB LYS A 8 23.118 -2.746 1.574 1.00 20.00 C ATOM 121 CG LYS A 8 21.862 -3.594 1.807 1.00 20.00 C ATOM 122 CD LYS A 8 20.684 -3.052 0.980 1.00 20.00 C ATOM 123 CE LYS A 8 19.355 -3.663 1.437 1.00 20.00 C ATOM 124 NZ LYS A 8 18.868 -3.036 2.691 1.00 20.00 N ATOM 0 H LYS A 8 24.509 -0.888 2.296 1.00 20.00 H new ATOM 0 HA LYS A 8 23.657 -3.195 3.627 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.835 -1.696 1.495 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.571 -3.026 0.623 1.00 20.00 H new ATOM 0 HG2 LYS A 8 22.060 -4.630 1.533 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.604 -3.588 2.866 1.00 20.00 H new ATOM 0 HD2 LYS A 8 20.639 -1.967 1.074 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.845 -3.274 -0.075 1.00 20.00 H new ATOM 0 HE2 LYS A 8 18.608 -3.538 0.653 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.480 -4.735 1.590 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 17.943 -3.438 2.943 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 19.546 -3.220 3.458 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.773 -2.010 2.552 1.00 20.00 H new ATOM 138 N ASP A 9 26.191 -3.801 1.642 1.00 20.00 N ATOM 139 CA ASP A 9 27.280 -4.748 1.368 1.00 20.00 C ATOM 140 C ASP A 9 28.139 -5.082 2.611 1.00 20.00 C ATOM 141 O ASP A 9 28.844 -6.094 2.601 1.00 20.00 O ATOM 142 CB ASP A 9 28.187 -4.178 0.259 1.00 20.00 C ATOM 143 CG ASP A 9 27.559 -4.168 -1.139 1.00 20.00 C ATOM 144 OD1 ASP A 9 27.132 -5.251 -1.590 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.563 -3.091 -1.789 1.00 20.00 O ATOM 0 H ASP A 9 26.327 -2.899 1.186 1.00 20.00 H new ATOM 0 HA ASP A 9 26.811 -5.680 1.052 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.466 -3.158 0.525 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.107 -4.761 0.225 1.00 20.00 H new ATOM 150 N GLY A 10 28.083 -4.261 3.674 1.00 20.00 N ATOM 151 CA GLY A 10 28.861 -4.417 4.910 1.00 20.00 C ATOM 152 C GLY A 10 29.828 -3.263 5.213 1.00 20.00 C ATOM 153 O GLY A 10 30.799 -3.460 5.953 1.00 20.00 O ATOM 0 H GLY A 10 27.473 -3.444 3.694 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.170 -4.522 5.746 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.431 -5.344 4.849 1.00 20.00 H new ATOM 157 N GLY A 11 29.602 -2.072 4.643 1.00 20.00 N ATOM 158 CA GLY A 11 30.472 -0.908 4.792 1.00 20.00 C ATOM 159 C GLY A 11 31.856 -1.169 4.181 1.00 20.00 C ATOM 160 O GLY A 11 31.936 -1.618 3.037 1.00 20.00 O ATOM 0 H GLY A 11 28.790 -1.892 4.053 1.00 20.00 H new ATOM 0 HA2 GLY A 11 30.015 -0.045 4.309 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.578 -0.663 5.849 1.00 20.00 H new ATOM 164 N PRO A 12 32.964 -0.921 4.908 1.00 20.00 N ATOM 165 CA PRO A 12 34.305 -1.161 4.380 1.00 20.00 C ATOM 166 C PRO A 12 34.673 -2.657 4.323 1.00 20.00 C ATOM 167 O PRO A 12 35.670 -3.012 3.696 1.00 20.00 O ATOM 168 CB PRO A 12 35.230 -0.357 5.300 1.00 20.00 C ATOM 169 CG PRO A 12 34.510 -0.362 6.649 1.00 20.00 C ATOM 170 CD PRO A 12 33.027 -0.438 6.282 1.00 20.00 C ATOM 0 HA PRO A 12 34.390 -0.845 3.340 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.216 -0.815 5.373 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.376 0.658 4.930 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.813 -1.213 7.259 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.733 0.538 7.223 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.495 -1.111 6.954 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.555 0.540 6.371 1.00 20.00 H new ATOM 178 N SER A 13 33.867 -3.543 4.932 1.00 20.00 N ATOM 179 CA SER A 13 34.156 -4.978 5.083 1.00 20.00 C ATOM 180 C SER A 13 34.336 -5.696 3.743 1.00 20.00 C ATOM 181 O SER A 13 35.155 -6.603 3.628 1.00 20.00 O ATOM 182 CB SER A 13 33.040 -5.686 5.865 1.00 20.00 C ATOM 183 OG SER A 13 32.617 -4.930 6.983 1.00 20.00 O ATOM 0 H SER A 13 32.973 -3.273 5.343 1.00 20.00 H new ATOM 0 HA SER A 13 35.097 -5.031 5.631 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.191 -5.864 5.205 1.00 20.00 H new ATOM 0 HB3 SER A 13 33.394 -6.661 6.199 1.00 20.00 H new ATOM 0 HG SER A 13 31.895 -4.324 6.714 1.00 20.00 H new ATOM 189 N SER A 14 33.584 -5.273 2.722 1.00 20.00 N ATOM 190 CA SER A 14 33.598 -5.813 1.360 1.00 20.00 C ATOM 191 C SER A 14 34.830 -5.390 0.545 1.00 20.00 C ATOM 192 O SER A 14 34.962 -5.808 -0.603 1.00 20.00 O ATOM 193 CB SER A 14 32.336 -5.341 0.619 1.00 20.00 C ATOM 194 OG SER A 14 31.241 -5.197 1.504 1.00 20.00 O ATOM 0 H SER A 14 32.917 -4.508 2.829 1.00 20.00 H new ATOM 0 HA SER A 14 33.630 -6.898 1.454 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.536 -4.389 0.127 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.082 -6.057 -0.163 1.00 20.00 H new ATOM 0 HG SER A 14 30.637 -5.962 1.404 1.00 20.00 H new ATOM 200 N GLY A 15 35.703 -4.525 1.087 1.00 20.00 N ATOM 201 CA GLY A 15 36.891 -4.014 0.395 1.00 20.00 C ATOM 202 C GLY A 15 36.612 -2.904 -0.630 1.00 20.00 C ATOM 203 O GLY A 15 37.505 -2.546 -1.395 1.00 20.00 O ATOM 0 H GLY A 15 35.599 -4.157 2.033 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.592 -3.635 1.138 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.383 -4.843 -0.113 1.00 20.00 H new ATOM 207 N ARG A 16 35.385 -2.362 -0.664 1.00 20.00 N ATOM 208 CA ARG A 16 34.944 -1.312 -1.593 1.00 20.00 C ATOM 209 C ARG A 16 35.096 0.080 -0.949 1.00 20.00 C ATOM 210 O ARG A 16 34.635 0.262 0.181 1.00 20.00 O ATOM 211 CB ARG A 16 33.483 -1.598 -1.984 1.00 20.00 C ATOM 212 CG ARG A 16 32.898 -0.564 -2.960 1.00 20.00 C ATOM 213 CD ARG A 16 31.442 -0.897 -3.322 1.00 20.00 C ATOM 214 NE ARG A 16 30.607 0.320 -3.365 1.00 20.00 N ATOM 215 CZ ARG A 16 29.321 0.426 -3.037 1.00 20.00 C ATOM 216 NH1 ARG A 16 28.596 -0.604 -2.666 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.746 1.608 -3.056 1.00 20.00 N ATOM 0 H ARG A 16 34.647 -2.653 -0.023 1.00 20.00 H new ATOM 0 HA ARG A 16 35.564 -1.315 -2.489 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.423 -2.588 -2.436 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.871 -1.622 -1.082 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.945 0.429 -2.512 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.502 -0.534 -3.867 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.411 -1.396 -4.291 1.00 20.00 H new ATOM 0 HD3 ARG A 16 31.034 -1.595 -2.591 1.00 20.00 H new ATOM 0 HE ARG A 16 31.066 1.174 -3.681 1.00 20.00 H new ATOM 0 HH11 ARG A 16 29.015 -1.533 -2.620 1.00 20.00 H new ATOM 0 HH12 ARG A 16 27.614 -0.475 -2.424 1.00 20.00 H new ATOM 0 HH21 ARG A 16 29.285 2.433 -3.320 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.761 1.700 -2.806 1.00 20.00 H new ATOM 231 N PRO A 17 35.666 1.085 -1.646 1.00 20.00 N ATOM 232 CA PRO A 17 35.773 2.439 -1.107 1.00 20.00 C ATOM 233 C PRO A 17 34.386 3.108 -0.973 1.00 20.00 C ATOM 234 O PRO A 17 33.515 2.878 -1.819 1.00 20.00 O ATOM 235 CB PRO A 17 36.692 3.193 -2.076 1.00 20.00 C ATOM 236 CG PRO A 17 36.519 2.459 -3.405 1.00 20.00 C ATOM 237 CD PRO A 17 36.222 1.018 -2.991 1.00 20.00 C ATOM 0 HA PRO A 17 36.183 2.441 -0.097 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.407 4.242 -2.160 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.729 3.170 -1.741 1.00 20.00 H new ATOM 0 HG2 PRO A 17 35.704 2.882 -3.992 1.00 20.00 H new ATOM 0 HG3 PRO A 17 37.419 2.522 -4.017 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.517 0.553 -3.680 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.129 0.414 -3.007 1.00 20.00 H new ATOM 245 N PRO A 18 34.161 3.938 0.066 1.00 20.00 N ATOM 246 CA PRO A 18 32.903 4.658 0.248 1.00 20.00 C ATOM 247 C PRO A 18 32.704 5.722 -0.847 1.00 20.00 C ATOM 248 O PRO A 18 33.648 6.446 -1.167 1.00 20.00 O ATOM 249 CB PRO A 18 32.975 5.295 1.640 1.00 20.00 C ATOM 250 CG PRO A 18 34.473 5.398 1.924 1.00 20.00 C ATOM 251 CD PRO A 18 35.067 4.210 1.171 1.00 20.00 C ATOM 0 HA PRO A 18 32.049 3.985 0.168 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.498 6.275 1.655 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.469 4.682 2.386 1.00 20.00 H new ATOM 0 HG2 PRO A 18 34.884 6.343 1.569 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.683 5.341 2.992 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.068 4.441 0.806 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.158 3.341 1.823 1.00 20.00 H new ATOM 259 N PRO A 19 31.489 5.848 -1.415 1.00 20.00 N ATOM 260 CA PRO A 19 31.173 6.887 -2.389 1.00 20.00 C ATOM 261 C PRO A 19 30.953 8.237 -1.689 1.00 20.00 C ATOM 262 O PRO A 19 30.267 8.301 -0.668 1.00 20.00 O ATOM 263 CB PRO A 19 29.904 6.389 -3.085 1.00 20.00 C ATOM 264 CG PRO A 19 29.184 5.613 -1.984 1.00 20.00 C ATOM 265 CD PRO A 19 30.314 5.036 -1.134 1.00 20.00 C ATOM 0 HA PRO A 19 31.979 7.057 -3.102 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.298 7.215 -3.457 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.136 5.754 -3.940 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.536 6.263 -1.397 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.555 4.825 -2.398 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.061 5.071 -0.074 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.494 3.991 -1.384 1.00 20.00 H new