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 Set 1.1: A 5 GLN : amide:sc= 0.743 K(o=1.8,f=-8.7!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 150:sc= 1.08 (180deg=-0.128) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 95:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 24.547 6.250 -3.622 1.00 20.00 N ATOM 16 CA ALA A 2 25.456 5.100 -3.593 1.00 20.00 C ATOM 17 C ALA A 2 25.781 4.588 -2.174 1.00 20.00 C ATOM 18 O ALA A 2 25.890 3.378 -1.967 1.00 20.00 O ATOM 19 CB ALA A 2 26.717 5.508 -4.360 1.00 20.00 C ATOM 0 HA ALA A 2 24.966 4.249 -4.065 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.425 4.679 -4.364 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.452 5.764 -5.386 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.173 6.372 -3.877 1.00 20.00 H new ATOM 25 N TYR A 3 25.889 5.482 -1.178 1.00 20.00 N ATOM 26 CA TYR A 3 26.260 5.134 0.204 1.00 20.00 C ATOM 27 C TYR A 3 25.306 4.114 0.853 1.00 20.00 C ATOM 28 O TYR A 3 25.743 3.222 1.578 1.00 20.00 O ATOM 29 CB TYR A 3 26.346 6.416 1.043 1.00 20.00 C ATOM 30 CG TYR A 3 27.125 6.245 2.334 1.00 20.00 C ATOM 31 CD1 TYR A 3 28.533 6.287 2.297 1.00 20.00 C ATOM 32 CD2 TYR A 3 26.458 6.049 3.560 1.00 20.00 C ATOM 33 CE1 TYR A 3 29.275 6.121 3.480 1.00 20.00 C ATOM 34 CE2 TYR A 3 27.199 5.909 4.751 1.00 20.00 C ATOM 35 CZ TYR A 3 28.610 5.936 4.709 1.00 20.00 C ATOM 36 OH TYR A 3 29.338 5.813 5.851 1.00 20.00 O ATOM 0 H TYR A 3 25.719 6.479 -1.311 1.00 20.00 H new ATOM 0 HA TYR A 3 27.234 4.645 0.169 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.814 7.200 0.447 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.337 6.754 1.279 1.00 20.00 H new ATOM 0 HD1 TYR A 3 29.043 6.447 1.359 1.00 20.00 H new ATOM 0 HD2 TYR A 3 25.379 6.006 3.587 1.00 20.00 H new ATOM 0 HE1 TYR A 3 30.354 6.135 3.447 1.00 20.00 H new ATOM 0 HE2 TYR A 3 26.688 5.781 5.694 1.00 20.00 H new ATOM 0 HH TYR A 3 28.734 5.692 6.613 1.00 20.00 H new ATOM 46 N ALA A 4 24.008 4.197 0.530 1.00 20.00 N ATOM 47 CA ALA A 4 22.992 3.229 0.939 1.00 20.00 C ATOM 48 C ALA A 4 23.344 1.796 0.502 1.00 20.00 C ATOM 49 O ALA A 4 23.198 0.856 1.282 1.00 20.00 O ATOM 50 CB ALA A 4 21.643 3.672 0.355 1.00 20.00 C ATOM 0 H ALA A 4 23.631 4.958 -0.036 1.00 20.00 H new ATOM 0 HA ALA A 4 22.940 3.206 2.028 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.869 2.963 0.648 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.390 4.662 0.734 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.711 3.706 -0.732 1.00 20.00 H new ATOM 56 N GLN A 5 23.844 1.634 -0.732 1.00 20.00 N ATOM 57 CA GLN A 5 24.295 0.345 -1.247 1.00 20.00 C ATOM 58 C GLN A 5 25.628 -0.068 -0.612 1.00 20.00 C ATOM 59 O GLN A 5 25.781 -1.222 -0.225 1.00 20.00 O ATOM 60 CB GLN A 5 24.388 0.400 -2.784 1.00 20.00 C ATOM 61 CG GLN A 5 24.185 -0.976 -3.439 1.00 20.00 C ATOM 62 CD GLN A 5 22.714 -1.390 -3.464 1.00 20.00 C ATOM 63 OE1 GLN A 5 22.089 -1.608 -2.435 1.00 20.00 O ATOM 64 NE2 GLN A 5 22.112 -1.564 -4.624 1.00 20.00 N ATOM 0 H GLN A 5 23.945 2.400 -1.398 1.00 20.00 H new ATOM 0 HA GLN A 5 23.566 -0.418 -0.976 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.638 1.094 -3.165 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.363 0.795 -3.071 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.572 -0.953 -4.458 1.00 20.00 H new ATOM 0 HG3 GLN A 5 24.762 -1.724 -2.896 1.00 20.00 H new ATOM 0 HE21 GLN A 5 22.617 -1.387 -5.492 1.00 20.00 H new ATOM 0 HE22 GLN A 5 21.141 -1.875 -4.653 1.00 20.00 H new ATOM 73 N TRP A 6 26.562 0.878 -0.436 1.00 20.00 N ATOM 74 CA TRP A 6 27.843 0.635 0.237 1.00 20.00 C ATOM 75 C TRP A 6 27.659 0.021 1.634 1.00 20.00 C ATOM 76 O TRP A 6 28.276 -0.998 1.942 1.00 20.00 O ATOM 77 CB TRP A 6 28.658 1.934 0.284 1.00 20.00 C ATOM 78 CG TRP A 6 30.058 1.783 0.793 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.088 1.250 0.098 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.599 2.140 2.103 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.222 1.245 0.886 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.983 1.797 2.121 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.067 2.710 3.281 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.806 2.028 3.232 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.882 2.937 4.408 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.249 2.609 4.382 1.00 20.00 C ATOM 0 H TRP A 6 26.448 1.839 -0.759 1.00 20.00 H new ATOM 0 HA TRP A 6 28.399 -0.103 -0.342 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.696 2.358 -0.719 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.133 2.652 0.914 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.032 0.885 -0.917 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.125 0.877 0.588 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.021 2.976 3.318 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.853 1.763 3.204 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.452 3.367 5.301 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.869 2.804 5.245 1.00 20.00 H new ATOM 97 N LEU A 7 26.763 0.581 2.460 1.00 20.00 N ATOM 98 CA LEU A 7 26.418 0.015 3.771 1.00 20.00 C ATOM 99 C LEU A 7 25.870 -1.419 3.677 1.00 20.00 C ATOM 100 O LEU A 7 26.227 -2.261 4.502 1.00 20.00 O ATOM 101 CB LEU A 7 25.395 0.919 4.478 1.00 20.00 C ATOM 102 CG LEU A 7 25.921 2.312 4.875 1.00 20.00 C ATOM 103 CD1 LEU A 7 24.729 3.163 5.323 1.00 20.00 C ATOM 104 CD2 LEU A 7 26.948 2.250 6.009 1.00 20.00 C ATOM 0 H LEU A 7 26.258 1.439 2.237 1.00 20.00 H new ATOM 0 HA LEU A 7 27.340 -0.033 4.350 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.532 1.046 3.824 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.043 0.411 5.376 1.00 20.00 H new ATOM 0 HG LEU A 7 26.422 2.746 4.010 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.078 4.155 5.609 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.016 3.251 4.503 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.244 2.689 6.176 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.286 3.258 6.249 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.490 1.801 6.890 1.00 20.00 H new ATOM 0 HD23 LEU A 7 27.800 1.647 5.696 1.00 20.00 H new ATOM 116 N LYS A 8 25.038 -1.710 2.664 1.00 20.00 N ATOM 117 CA LYS A 8 24.458 -3.038 2.401 1.00 20.00 C ATOM 118 C LYS A 8 25.525 -4.122 2.200 1.00 20.00 C ATOM 119 O LYS A 8 25.330 -5.250 2.639 1.00 20.00 O ATOM 120 CB LYS A 8 23.512 -2.954 1.181 1.00 20.00 C ATOM 121 CG LYS A 8 22.041 -3.287 1.496 1.00 20.00 C ATOM 122 CD LYS A 8 21.531 -4.585 0.847 1.00 20.00 C ATOM 123 CE LYS A 8 21.060 -4.424 -0.608 1.00 20.00 C ATOM 124 NZ LYS A 8 22.161 -4.118 -1.548 1.00 20.00 N ATOM 0 H LYS A 8 24.742 -1.008 1.986 1.00 20.00 H new ATOM 0 HA LYS A 8 23.890 -3.335 3.283 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.564 -1.948 0.764 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.870 -3.637 0.410 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.922 -3.364 2.577 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.415 -2.459 1.165 1.00 20.00 H new ATOM 0 HD2 LYS A 8 22.326 -5.330 0.879 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.705 -4.975 1.443 1.00 20.00 H new ATOM 0 HE2 LYS A 8 20.564 -5.341 -0.926 1.00 20.00 H new ATOM 0 HE3 LYS A 8 20.318 -3.627 -0.657 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 21.934 -4.504 -2.486 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 22.282 -3.087 -1.618 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 23.043 -4.547 -1.201 1.00 20.00 H new ATOM 138 N ASP A 9 26.665 -3.768 1.605 1.00 20.00 N ATOM 139 CA ASP A 9 27.851 -4.615 1.425 1.00 20.00 C ATOM 140 C ASP A 9 28.785 -4.629 2.660 1.00 20.00 C ATOM 141 O ASP A 9 29.984 -4.887 2.544 1.00 20.00 O ATOM 142 CB ASP A 9 28.556 -4.177 0.129 1.00 20.00 C ATOM 143 CG ASP A 9 27.790 -4.681 -1.098 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.843 -3.991 -1.541 1.00 20.00 O ATOM 145 OD2 ASP A 9 28.160 -5.779 -1.567 1.00 20.00 O ATOM 0 H ASP A 9 26.795 -2.835 1.214 1.00 20.00 H new ATOM 0 HA ASP A 9 27.541 -5.656 1.330 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.629 -3.090 0.098 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.574 -4.565 0.113 1.00 20.00 H new ATOM 150 N GLY A 10 28.253 -4.348 3.859 1.00 20.00 N ATOM 151 CA GLY A 10 29.026 -4.308 5.102 1.00 20.00 C ATOM 152 C GLY A 10 29.948 -3.088 5.190 1.00 20.00 C ATOM 153 O GLY A 10 30.974 -3.142 5.871 1.00 20.00 O ATOM 0 H GLY A 10 27.263 -4.140 3.990 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.341 -4.302 5.950 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.624 -5.216 5.182 1.00 20.00 H new ATOM 157 N GLY A 11 29.613 -2.007 4.474 1.00 20.00 N ATOM 158 CA GLY A 11 30.418 -0.798 4.340 1.00 20.00 C ATOM 159 C GLY A 11 31.832 -1.117 3.839 1.00 20.00 C ATOM 160 O GLY A 11 31.982 -1.565 2.701 1.00 20.00 O ATOM 0 H GLY A 11 28.737 -1.954 3.953 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.932 -0.111 3.647 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.478 -0.291 5.303 1.00 20.00 H new ATOM 164 N PRO A 12 32.883 -0.925 4.660 1.00 20.00 N ATOM 165 CA PRO A 12 34.252 -1.206 4.244 1.00 20.00 C ATOM 166 C PRO A 12 34.584 -2.711 4.220 1.00 20.00 C ATOM 167 O PRO A 12 35.624 -3.083 3.679 1.00 20.00 O ATOM 168 CB PRO A 12 35.123 -0.426 5.234 1.00 20.00 C ATOM 169 CG PRO A 12 34.299 -0.413 6.522 1.00 20.00 C ATOM 170 CD PRO A 12 32.851 -0.435 6.035 1.00 20.00 C ATOM 0 HA PRO A 12 34.426 -0.897 3.213 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.089 -0.909 5.383 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.324 0.585 4.879 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.523 -1.277 7.148 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.506 0.475 7.119 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.240 -1.083 6.664 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.411 0.561 6.082 1.00 20.00 H new ATOM 178 N SER A 13 33.719 -3.586 4.763 1.00 20.00 N ATOM 179 CA SER A 13 33.984 -5.026 4.901 1.00 20.00 C ATOM 180 C SER A 13 34.280 -5.722 3.564 1.00 20.00 C ATOM 181 O SER A 13 35.240 -6.484 3.478 1.00 20.00 O ATOM 182 CB SER A 13 32.812 -5.702 5.623 1.00 20.00 C ATOM 183 OG SER A 13 33.145 -7.023 5.993 1.00 20.00 O ATOM 0 H SER A 13 32.806 -3.308 5.122 1.00 20.00 H new ATOM 0 HA SER A 13 34.891 -5.129 5.496 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.546 -5.127 6.510 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.936 -5.711 4.974 1.00 20.00 H new ATOM 0 HG SER A 13 32.384 -7.435 6.453 1.00 20.00 H new ATOM 189 N SER A 14 33.525 -5.407 2.502 1.00 20.00 N ATOM 190 CA SER A 14 33.767 -5.906 1.137 1.00 20.00 C ATOM 191 C SER A 14 35.016 -5.322 0.444 1.00 20.00 C ATOM 192 O SER A 14 35.245 -5.621 -0.726 1.00 20.00 O ATOM 193 CB SER A 14 32.522 -5.667 0.270 1.00 20.00 C ATOM 194 OG SER A 14 31.521 -6.598 0.621 1.00 20.00 O ATOM 0 H SER A 14 32.716 -4.789 2.566 1.00 20.00 H new ATOM 0 HA SER A 14 33.969 -6.972 1.243 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.155 -4.651 0.413 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.775 -5.769 -0.785 1.00 20.00 H new ATOM 0 HG SER A 14 30.918 -6.196 1.281 1.00 20.00 H new ATOM 200 N GLY A 15 35.822 -4.475 1.106 1.00 20.00 N ATOM 201 CA GLY A 15 37.049 -3.906 0.527 1.00 20.00 C ATOM 202 C GLY A 15 36.812 -2.778 -0.488 1.00 20.00 C ATOM 203 O GLY A 15 37.742 -2.358 -1.175 1.00 20.00 O ATOM 0 H GLY A 15 35.640 -4.165 2.061 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.674 -3.525 1.335 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.609 -4.704 0.040 1.00 20.00 H new ATOM 207 N ARG A 16 35.569 -2.295 -0.598 1.00 20.00 N ATOM 208 CA ARG A 16 35.121 -1.237 -1.509 1.00 20.00 C ATOM 209 C ARG A 16 35.278 0.139 -0.835 1.00 20.00 C ATOM 210 O ARG A 16 34.765 0.308 0.275 1.00 20.00 O ATOM 211 CB ARG A 16 33.646 -1.528 -1.845 1.00 20.00 C ATOM 212 CG ARG A 16 32.990 -0.571 -2.852 1.00 20.00 C ATOM 213 CD ARG A 16 33.380 -0.853 -4.308 1.00 20.00 C ATOM 214 NE ARG A 16 32.525 -0.078 -5.226 1.00 20.00 N ATOM 215 CZ ARG A 16 32.614 -0.001 -6.547 1.00 20.00 C ATOM 216 NH1 ARG A 16 33.592 -0.570 -7.213 1.00 20.00 N ATOM 217 NH2 ARG A 16 31.701 0.653 -7.227 1.00 20.00 N ATOM 0 H ARG A 16 34.807 -2.652 -0.022 1.00 20.00 H new ATOM 0 HA ARG A 16 35.718 -1.218 -2.421 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.575 -2.543 -2.237 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.070 -1.503 -0.920 1.00 20.00 H new ATOM 0 HG2 ARG A 16 31.907 -0.641 -2.754 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.267 0.453 -2.602 1.00 20.00 H new ATOM 0 HD2 ARG A 16 34.426 -0.593 -4.468 1.00 20.00 H new ATOM 0 HD3 ARG A 16 33.280 -1.918 -4.519 1.00 20.00 H new ATOM 0 HE ARG A 16 31.776 0.463 -4.794 1.00 20.00 H new ATOM 0 HH11 ARG A 16 34.313 -1.091 -6.714 1.00 20.00 H new ATOM 0 HH12 ARG A 16 33.630 -0.491 -8.229 1.00 20.00 H new ATOM 0 HH21 ARG A 16 30.925 1.101 -6.739 1.00 20.00 H new ATOM 0 HH22 ARG A 16 31.768 0.713 -8.243 1.00 20.00 H new ATOM 231 N PRO A 17 35.914 1.144 -1.471 1.00 20.00 N ATOM 232 CA PRO A 17 36.011 2.485 -0.893 1.00 20.00 C ATOM 233 C PRO A 17 34.626 3.165 -0.824 1.00 20.00 C ATOM 234 O PRO A 17 33.794 2.935 -1.706 1.00 20.00 O ATOM 235 CB PRO A 17 36.988 3.248 -1.795 1.00 20.00 C ATOM 236 CG PRO A 17 36.858 2.554 -3.149 1.00 20.00 C ATOM 237 CD PRO A 17 36.540 1.104 -2.785 1.00 20.00 C ATOM 0 HA PRO A 17 36.368 2.461 0.137 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.728 4.305 -1.861 1.00 20.00 H new ATOM 0 HB3 PRO A 17 38.008 3.194 -1.415 1.00 20.00 H new ATOM 0 HG2 PRO A 17 36.066 2.998 -3.752 1.00 20.00 H new ATOM 0 HG3 PRO A 17 37.779 2.629 -3.727 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.873 0.655 -3.521 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.447 0.499 -2.766 1.00 20.00 H new ATOM 245 N PRO A 18 34.360 4.005 0.198 1.00 20.00 N ATOM 246 CA PRO A 18 33.085 4.704 0.340 1.00 20.00 C ATOM 247 C PRO A 18 32.881 5.751 -0.772 1.00 20.00 C ATOM 248 O PRO A 18 33.794 6.531 -1.048 1.00 20.00 O ATOM 249 CB PRO A 18 33.108 5.357 1.726 1.00 20.00 C ATOM 250 CG PRO A 18 34.595 5.480 2.053 1.00 20.00 C ATOM 251 CD PRO A 18 35.224 4.289 1.333 1.00 20.00 C ATOM 0 HA PRO A 18 32.250 4.010 0.245 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.620 6.331 1.716 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.586 4.747 2.463 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.006 6.425 1.698 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.773 5.438 3.127 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.237 4.522 1.004 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.295 3.426 1.995 1.00 20.00 H new ATOM 259 N PRO A 19 31.692 5.806 -1.403 1.00 20.00 N ATOM 260 CA PRO A 19 31.369 6.802 -2.418 1.00 20.00 C ATOM 261 C PRO A 19 31.023 8.154 -1.769 1.00 20.00 C ATOM 262 O PRO A 19 29.915 8.338 -1.261 1.00 20.00 O ATOM 263 CB PRO A 19 30.201 6.195 -3.201 1.00 20.00 C ATOM 264 CG PRO A 19 29.462 5.365 -2.149 1.00 20.00 C ATOM 265 CD PRO A 19 30.576 4.886 -1.221 1.00 20.00 C ATOM 0 HA PRO A 19 32.206 7.022 -3.081 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.560 6.966 -3.628 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.550 5.577 -4.028 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.723 5.962 -1.614 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.929 4.528 -2.601 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.242 4.882 -0.184 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.871 3.865 -1.464 1.00 20.00 H new