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 69:sc= 0.647 USER MOD Single : A 5 GLN : amide:sc= -0.0645 X(o=-0.064,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -32:sc= 0.497 USER MOD Single : A 14 SER OG : rot 86:sc= 0.18 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 24.822 5.715 -4.300 1.00 20.00 N ATOM 16 CA ALA A 2 25.062 4.293 -3.962 1.00 20.00 C ATOM 17 C ALA A 2 25.393 3.934 -2.483 1.00 20.00 C ATOM 18 O ALA A 2 25.436 2.757 -2.120 1.00 20.00 O ATOM 19 CB ALA A 2 26.093 3.736 -4.954 1.00 20.00 C ATOM 0 HA ALA A 2 24.094 3.801 -4.063 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.288 2.688 -4.726 1.00 20.00 H new ATOM 0 HB2 ALA A 2 25.704 3.821 -5.969 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.020 4.303 -4.872 1.00 20.00 H new ATOM 25 N TYR A 3 25.568 4.929 -1.607 1.00 20.00 N ATOM 26 CA TYR A 3 26.067 4.813 -0.236 1.00 20.00 C ATOM 27 C TYR A 3 25.199 3.930 0.676 1.00 20.00 C ATOM 28 O TYR A 3 25.720 3.217 1.534 1.00 20.00 O ATOM 29 CB TYR A 3 26.223 6.227 0.352 1.00 20.00 C ATOM 30 CG TYR A 3 27.329 6.306 1.384 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.128 5.813 2.688 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.587 6.820 1.016 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.196 5.794 3.603 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.664 6.776 1.917 1.00 20.00 C ATOM 35 CZ TYR A 3 29.471 6.255 3.214 1.00 20.00 C ATOM 36 OH TYR A 3 30.509 6.192 4.088 1.00 20.00 O ATOM 0 H TYR A 3 25.351 5.895 -1.853 1.00 20.00 H new ATOM 0 HA TYR A 3 27.030 4.305 -0.282 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.431 6.931 -0.454 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.282 6.533 0.808 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.155 5.450 2.985 1.00 20.00 H new ATOM 0 HD2 TYR A 3 28.725 7.251 0.035 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.039 5.425 4.606 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.636 7.140 1.618 1.00 20.00 H new ATOM 0 HH TYR A 3 30.756 5.255 4.236 1.00 20.00 H new ATOM 46 N ALA A 4 23.876 3.935 0.472 1.00 20.00 N ATOM 47 CA ALA A 4 22.958 3.059 1.195 1.00 20.00 C ATOM 48 C ALA A 4 23.320 1.578 0.980 1.00 20.00 C ATOM 49 O ALA A 4 23.413 0.814 1.942 1.00 20.00 O ATOM 50 CB ALA A 4 21.521 3.368 0.755 1.00 20.00 C ATOM 0 H ALA A 4 23.416 4.549 -0.200 1.00 20.00 H new ATOM 0 HA ALA A 4 23.043 3.246 2.266 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.829 2.718 1.290 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.288 4.409 0.979 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.424 3.197 -0.317 1.00 20.00 H new ATOM 56 N GLN A 5 23.584 1.191 -0.277 1.00 20.00 N ATOM 57 CA GLN A 5 24.035 -0.152 -0.630 1.00 20.00 C ATOM 58 C GLN A 5 25.415 -0.447 -0.031 1.00 20.00 C ATOM 59 O GLN A 5 25.590 -1.499 0.579 1.00 20.00 O ATOM 60 CB GLN A 5 24.051 -0.331 -2.158 1.00 20.00 C ATOM 61 CG GLN A 5 23.772 -1.787 -2.567 1.00 20.00 C ATOM 62 CD GLN A 5 22.278 -2.035 -2.772 1.00 20.00 C ATOM 63 OE1 GLN A 5 21.770 -2.011 -3.880 1.00 20.00 O ATOM 64 NE2 GLN A 5 21.505 -2.245 -1.723 1.00 20.00 N ATOM 0 H GLN A 5 23.488 1.812 -1.081 1.00 20.00 H new ATOM 0 HA GLN A 5 23.330 -0.868 -0.207 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.303 0.322 -2.608 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.021 -0.023 -2.550 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.310 -2.017 -3.487 1.00 20.00 H new ATOM 0 HG3 GLN A 5 24.152 -2.461 -1.799 1.00 20.00 H new ATOM 0 HE21 GLN A 5 21.910 -2.269 -0.787 1.00 20.00 H new ATOM 0 HE22 GLN A 5 20.502 -2.384 -1.848 1.00 20.00 H new ATOM 73 N TRP A 6 26.358 0.505 -0.138 1.00 20.00 N ATOM 74 CA TRP A 6 27.693 0.404 0.465 1.00 20.00 C ATOM 75 C TRP A 6 27.617 0.019 1.949 1.00 20.00 C ATOM 76 O TRP A 6 28.270 -0.936 2.365 1.00 20.00 O ATOM 77 CB TRP A 6 28.478 1.709 0.252 1.00 20.00 C ATOM 78 CG TRP A 6 29.909 1.664 0.691 1.00 20.00 C ATOM 79 CD1 TRP A 6 30.945 1.244 -0.069 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.492 2.058 1.972 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.110 1.285 0.668 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.893 1.795 1.928 1.00 20.00 C ATOM 83 CE3 TRP A 6 29.987 2.630 3.161 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.748 2.075 3.003 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.837 2.924 4.245 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.214 2.653 4.166 1.00 20.00 C ATOM 0 H TRP A 6 26.211 1.374 -0.651 1.00 20.00 H new ATOM 0 HA TRP A 6 28.233 -0.399 -0.038 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.446 1.966 -0.807 1.00 20.00 H new ATOM 0 HB3 TRP A 6 27.973 2.511 0.790 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.872 0.925 -1.098 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.019 0.976 0.323 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.932 2.845 3.240 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.802 1.849 2.938 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.428 3.361 5.144 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.860 2.889 4.998 1.00 20.00 H new ATOM 97 N LEU A 7 26.772 0.704 2.734 1.00 20.00 N ATOM 98 CA LEU A 7 26.485 0.318 4.118 1.00 20.00 C ATOM 99 C LEU A 7 25.851 -1.079 4.209 1.00 20.00 C ATOM 100 O LEU A 7 26.397 -1.927 4.916 1.00 20.00 O ATOM 101 CB LEU A 7 25.612 1.382 4.807 1.00 20.00 C ATOM 102 CG LEU A 7 26.321 2.734 5.017 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.300 3.779 5.471 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.433 2.651 6.070 1.00 20.00 C ATOM 0 H LEU A 7 26.272 1.538 2.426 1.00 20.00 H new ATOM 0 HA LEU A 7 27.435 0.263 4.649 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.714 1.543 4.210 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.287 1.000 5.775 1.00 20.00 H new ATOM 0 HG LEU A 7 26.773 3.013 4.065 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.800 4.736 5.620 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.528 3.888 4.710 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.843 3.459 6.408 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.902 3.629 6.182 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.008 2.341 7.025 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.181 1.924 5.753 1.00 20.00 H new ATOM 116 N LYS A 8 24.740 -1.339 3.494 1.00 20.00 N ATOM 117 CA LYS A 8 24.031 -2.635 3.519 1.00 20.00 C ATOM 118 C LYS A 8 24.929 -3.844 3.241 1.00 20.00 C ATOM 119 O LYS A 8 24.736 -4.881 3.869 1.00 20.00 O ATOM 120 CB LYS A 8 22.861 -2.658 2.521 1.00 20.00 C ATOM 121 CG LYS A 8 21.647 -1.814 2.951 1.00 20.00 C ATOM 122 CD LYS A 8 20.326 -2.575 2.754 1.00 20.00 C ATOM 123 CE LYS A 8 20.136 -3.683 3.801 1.00 20.00 C ATOM 124 NZ LYS A 8 19.693 -3.136 5.105 1.00 20.00 N ATOM 0 H LYS A 8 24.305 -0.652 2.878 1.00 20.00 H new ATOM 0 HA LYS A 8 23.662 -2.723 4.541 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.215 -2.298 1.555 1.00 20.00 H new ATOM 0 HB3 LYS A 8 22.540 -3.690 2.379 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.752 -1.533 3.999 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.624 -0.890 2.374 1.00 20.00 H new ATOM 0 HD2 LYS A 8 19.493 -1.875 2.812 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.305 -3.013 1.756 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.401 -4.403 3.440 1.00 20.00 H new ATOM 0 HE3 LYS A 8 21.073 -4.224 3.933 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 19.576 -3.913 5.786 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 20.406 -2.468 5.462 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.786 -2.642 4.984 1.00 20.00 H new ATOM 138 N ASP A 9 25.896 -3.713 2.333 1.00 20.00 N ATOM 139 CA ASP A 9 26.841 -4.778 1.987 1.00 20.00 C ATOM 140 C ASP A 9 27.885 -5.071 3.084 1.00 20.00 C ATOM 141 O ASP A 9 28.575 -6.086 3.008 1.00 20.00 O ATOM 142 CB ASP A 9 27.564 -4.398 0.694 1.00 20.00 C ATOM 143 CG ASP A 9 26.660 -4.285 -0.527 1.00 20.00 C ATOM 144 OD1 ASP A 9 25.647 -5.008 -0.623 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.117 -3.572 -1.447 1.00 20.00 O ATOM 0 H ASP A 9 26.048 -2.852 1.809 1.00 20.00 H new ATOM 0 HA ASP A 9 26.255 -5.690 1.869 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.072 -3.445 0.843 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.335 -5.142 0.492 1.00 20.00 H new ATOM 150 N GLY A 10 28.001 -4.208 4.105 1.00 20.00 N ATOM 151 CA GLY A 10 28.987 -4.321 5.186 1.00 20.00 C ATOM 152 C GLY A 10 29.971 -3.148 5.260 1.00 20.00 C ATOM 153 O GLY A 10 31.077 -3.308 5.782 1.00 20.00 O ATOM 0 H GLY A 10 27.396 -3.393 4.202 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.460 -4.400 6.137 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.549 -5.246 5.055 1.00 20.00 H new ATOM 157 N GLY A 11 29.609 -1.982 4.710 1.00 20.00 N ATOM 158 CA GLY A 11 30.489 -0.822 4.610 1.00 20.00 C ATOM 159 C GLY A 11 31.803 -1.184 3.899 1.00 20.00 C ATOM 160 O GLY A 11 31.771 -1.825 2.837 1.00 20.00 O ATOM 0 H GLY A 11 28.681 -1.821 4.318 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.984 -0.025 4.064 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.705 -0.439 5.607 1.00 20.00 H new ATOM 164 N PRO A 12 32.971 -0.839 4.482 1.00 20.00 N ATOM 165 CA PRO A 12 34.263 -1.073 3.846 1.00 20.00 C ATOM 166 C PRO A 12 34.628 -2.564 3.776 1.00 20.00 C ATOM 167 O PRO A 12 35.484 -2.935 2.972 1.00 20.00 O ATOM 168 CB PRO A 12 35.270 -0.271 4.677 1.00 20.00 C ATOM 169 CG PRO A 12 34.666 -0.279 6.080 1.00 20.00 C ATOM 170 CD PRO A 12 33.158 -0.296 5.826 1.00 20.00 C ATOM 0 HA PRO A 12 34.253 -0.753 2.804 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.258 -0.731 4.663 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.386 0.744 4.296 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.986 -1.152 6.649 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.966 0.600 6.650 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.646 -0.910 6.567 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.740 0.708 5.901 1.00 20.00 H new ATOM 178 N SER A 13 33.948 -3.436 4.543 1.00 20.00 N ATOM 179 CA SER A 13 34.204 -4.882 4.547 1.00 20.00 C ATOM 180 C SER A 13 33.942 -5.552 3.195 1.00 20.00 C ATOM 181 O SER A 13 34.374 -6.686 2.994 1.00 20.00 O ATOM 182 CB SER A 13 33.337 -5.585 5.594 1.00 20.00 C ATOM 183 OG SER A 13 33.794 -6.915 5.732 1.00 20.00 O ATOM 0 H SER A 13 33.203 -3.153 5.179 1.00 20.00 H new ATOM 0 HA SER A 13 35.264 -4.984 4.781 1.00 20.00 H new ATOM 0 HB2 SER A 13 33.397 -5.062 6.549 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.290 -5.573 5.289 1.00 20.00 H new ATOM 0 HG SER A 13 34.137 -7.234 4.871 1.00 20.00 H new ATOM 189 N SER A 14 33.236 -4.866 2.292 1.00 20.00 N ATOM 190 CA SER A 14 32.932 -5.314 0.934 1.00 20.00 C ATOM 191 C SER A 14 34.111 -5.165 -0.040 1.00 20.00 C ATOM 192 O SER A 14 34.013 -5.628 -1.174 1.00 20.00 O ATOM 193 CB SER A 14 31.776 -4.481 0.371 1.00 20.00 C ATOM 194 OG SER A 14 30.705 -4.314 1.272 1.00 20.00 O ATOM 0 H SER A 14 32.846 -3.946 2.497 1.00 20.00 H new ATOM 0 HA SER A 14 32.685 -6.373 1.015 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.154 -3.500 0.084 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.405 -4.958 -0.536 1.00 20.00 H new ATOM 0 HG SER A 14 30.886 -3.549 1.857 1.00 20.00 H new ATOM 200 N GLY A 15 35.195 -4.471 0.347 1.00 20.00 N ATOM 201 CA GLY A 15 36.350 -4.224 -0.526 1.00 20.00 C ATOM 202 C GLY A 15 36.142 -3.124 -1.580 1.00 20.00 C ATOM 203 O GLY A 15 36.961 -2.994 -2.487 1.00 20.00 O ATOM 0 H GLY A 15 35.293 -4.065 1.278 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.205 -3.955 0.094 1.00 20.00 H new ATOM 0 HA3 GLY A 15 36.606 -5.152 -1.037 1.00 20.00 H new ATOM 207 N ARG A 16 35.070 -2.325 -1.465 1.00 20.00 N ATOM 208 CA ARG A 16 34.738 -1.194 -2.348 1.00 20.00 C ATOM 209 C ARG A 16 34.961 0.143 -1.619 1.00 20.00 C ATOM 210 O ARG A 16 34.407 0.312 -0.529 1.00 20.00 O ATOM 211 CB ARG A 16 33.305 -1.296 -2.919 1.00 20.00 C ATOM 212 CG ARG A 16 32.263 -1.941 -1.991 1.00 20.00 C ATOM 213 CD ARG A 16 30.828 -1.794 -2.522 1.00 20.00 C ATOM 214 NE ARG A 16 30.019 -3.005 -2.279 1.00 20.00 N ATOM 215 CZ ARG A 16 29.602 -3.895 -3.173 1.00 20.00 C ATOM 216 NH1 ARG A 16 29.810 -3.759 -4.461 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.924 -4.938 -2.783 1.00 20.00 N ATOM 0 H ARG A 16 34.382 -2.454 -0.724 1.00 20.00 H new ATOM 0 HA ARG A 16 35.414 -1.236 -3.202 1.00 20.00 H new ATOM 0 HB2 ARG A 16 32.964 -0.293 -3.177 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.343 -1.868 -3.846 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.495 -2.999 -1.870 1.00 20.00 H new ATOM 0 HG3 ARG A 16 32.330 -1.485 -1.003 1.00 20.00 H new ATOM 0 HD2 ARG A 16 30.351 -0.938 -2.044 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.857 -1.587 -3.592 1.00 20.00 H new ATOM 0 HE ARG A 16 29.748 -3.179 -1.311 1.00 20.00 H new ATOM 0 HH11 ARG A 16 30.311 -2.943 -4.813 1.00 20.00 H new ATOM 0 HH12 ARG A 16 29.471 -4.469 -5.110 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.715 -5.069 -1.793 1.00 20.00 H new ATOM 0 HH22 ARG A 16 28.603 -5.623 -3.467 1.00 20.00 H new ATOM 231 N PRO A 17 35.743 1.091 -2.180 1.00 20.00 N ATOM 232 CA PRO A 17 35.923 2.429 -1.610 1.00 20.00 C ATOM 233 C PRO A 17 34.588 3.150 -1.309 1.00 20.00 C ATOM 234 O PRO A 17 33.659 3.047 -2.113 1.00 20.00 O ATOM 235 CB PRO A 17 36.748 3.208 -2.643 1.00 20.00 C ATOM 236 CG PRO A 17 37.529 2.121 -3.377 1.00 20.00 C ATOM 237 CD PRO A 17 36.552 0.949 -3.385 1.00 20.00 C ATOM 0 HA PRO A 17 36.422 2.361 -0.643 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.109 3.771 -3.324 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.414 3.926 -2.164 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.799 2.429 -4.387 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.456 1.871 -2.861 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.928 0.968 -4.278 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.084 -0.002 -3.388 1.00 20.00 H new ATOM 245 N PRO A 18 34.471 3.890 -0.187 1.00 20.00 N ATOM 246 CA PRO A 18 33.272 4.661 0.150 1.00 20.00 C ATOM 247 C PRO A 18 33.013 5.801 -0.853 1.00 20.00 C ATOM 248 O PRO A 18 33.904 6.625 -1.064 1.00 20.00 O ATOM 249 CB PRO A 18 33.499 5.216 1.561 1.00 20.00 C ATOM 250 CG PRO A 18 35.009 5.132 1.777 1.00 20.00 C ATOM 251 CD PRO A 18 35.452 3.977 0.885 1.00 20.00 C ATOM 0 HA PRO A 18 32.389 4.024 0.107 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.144 6.243 1.643 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.960 4.632 2.307 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.503 6.063 1.498 1.00 20.00 H new ATOM 0 HG3 PRO A 18 35.252 4.943 2.823 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.450 4.155 0.485 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.496 3.045 1.449 1.00 20.00 H new ATOM 259 N PRO A 19 31.809 5.905 -1.454 1.00 20.00 N ATOM 260 CA PRO A 19 31.463 6.986 -2.378 1.00 20.00 C ATOM 261 C PRO A 19 31.087 8.287 -1.629 1.00 20.00 C ATOM 262 O PRO A 19 29.952 8.765 -1.709 1.00 20.00 O ATOM 263 CB PRO A 19 30.346 6.395 -3.250 1.00 20.00 C ATOM 264 CG PRO A 19 29.613 5.444 -2.304 1.00 20.00 C ATOM 265 CD PRO A 19 30.717 4.940 -1.372 1.00 20.00 C ATOM 0 HA PRO A 19 32.298 7.308 -3.001 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.682 7.171 -3.631 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.749 5.868 -4.115 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.825 5.956 -1.752 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.141 4.625 -2.846 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.351 4.856 -0.349 1.00 20.00 H new ATOM 0 HD3 PRO A 19 31.054 3.948 -1.672 1.00 20.00 H new