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= -0.143 K(o=-0.14,f=-2.1!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -103:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.218 5.915 -3.531 1.00 20.00 N ATOM 16 CA ALA A 2 26.058 4.723 -3.390 1.00 20.00 C ATOM 17 C ALA A 2 26.358 4.371 -1.921 1.00 20.00 C ATOM 18 O ALA A 2 26.432 3.189 -1.586 1.00 20.00 O ATOM 19 CB ALA A 2 27.351 4.933 -4.190 1.00 20.00 C ATOM 0 HA ALA A 2 25.509 3.869 -3.788 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.986 4.052 -4.093 1.00 20.00 H new ATOM 0 HB2 ALA A 2 27.107 5.091 -5.241 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.880 5.805 -3.805 1.00 20.00 H new ATOM 25 N TYR A 3 26.492 5.369 -1.031 1.00 20.00 N ATOM 26 CA TYR A 3 26.787 5.162 0.394 1.00 20.00 C ATOM 27 C TYR A 3 25.733 4.287 1.102 1.00 20.00 C ATOM 28 O TYR A 3 26.080 3.469 1.956 1.00 20.00 O ATOM 29 CB TYR A 3 26.953 6.521 1.100 1.00 20.00 C ATOM 30 CG TYR A 3 27.933 6.482 2.263 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.623 5.769 3.439 1.00 20.00 C ATOM 32 CD2 TYR A 3 29.183 7.123 2.153 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.582 5.639 4.461 1.00 20.00 C ATOM 34 CE2 TYR A 3 30.148 6.990 3.167 1.00 20.00 C ATOM 35 CZ TYR A 3 29.855 6.225 4.316 1.00 20.00 C ATOM 36 OH TYR A 3 30.796 6.035 5.279 1.00 20.00 O ATOM 0 H TYR A 3 26.397 6.352 -1.285 1.00 20.00 H new ATOM 0 HA TYR A 3 27.726 4.611 0.457 1.00 20.00 H new ATOM 0 HB2 TYR A 3 27.291 7.260 0.374 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.981 6.854 1.464 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.647 5.321 3.556 1.00 20.00 H new ATOM 0 HD2 TYR A 3 29.402 7.722 1.282 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.341 5.089 5.359 1.00 20.00 H new ATOM 0 HE2 TYR A 3 31.110 7.471 3.067 1.00 20.00 H new ATOM 0 HH TYR A 3 31.619 6.504 5.029 1.00 20.00 H new ATOM 46 N ALA A 4 24.455 4.404 0.711 1.00 20.00 N ATOM 47 CA ALA A 4 23.381 3.554 1.219 1.00 20.00 C ATOM 48 C ALA A 4 23.693 2.065 0.977 1.00 20.00 C ATOM 49 O ALA A 4 23.666 1.256 1.907 1.00 20.00 O ATOM 50 CB ALA A 4 22.066 3.988 0.557 1.00 20.00 C ATOM 0 H ALA A 4 24.142 5.096 0.030 1.00 20.00 H new ATOM 0 HA ALA A 4 23.288 3.672 2.299 1.00 20.00 H new ATOM 0 HB1 ALA A 4 21.251 3.364 0.924 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.863 5.031 0.801 1.00 20.00 H new ATOM 0 HB3 ALA A 4 22.149 3.877 -0.524 1.00 20.00 H new ATOM 56 N GLN A 5 24.055 1.721 -0.267 1.00 20.00 N ATOM 57 CA GLN A 5 24.449 0.366 -0.648 1.00 20.00 C ATOM 58 C GLN A 5 25.809 -0.035 -0.059 1.00 20.00 C ATOM 59 O GLN A 5 25.992 -1.193 0.308 1.00 20.00 O ATOM 60 CB GLN A 5 24.456 0.240 -2.181 1.00 20.00 C ATOM 61 CG GLN A 5 24.167 -1.198 -2.639 1.00 20.00 C ATOM 62 CD GLN A 5 22.692 -1.564 -2.457 1.00 20.00 C ATOM 63 OE1 GLN A 5 22.231 -1.929 -1.387 1.00 20.00 O ATOM 64 NE2 GLN A 5 21.880 -1.439 -3.489 1.00 20.00 N ATOM 0 H GLN A 5 24.081 2.385 -1.041 1.00 20.00 H new ATOM 0 HA GLN A 5 23.715 -0.324 -0.232 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.710 0.913 -2.604 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.425 0.556 -2.567 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.443 -1.308 -3.688 1.00 20.00 H new ATOM 0 HG3 GLN A 5 24.787 -1.892 -2.072 1.00 20.00 H new ATOM 0 HE21 GLN A 5 22.245 -1.135 -4.392 1.00 20.00 H new ATOM 0 HE22 GLN A 5 20.887 -1.646 -3.384 1.00 20.00 H new ATOM 73 N TRP A 6 26.749 0.914 0.084 1.00 20.00 N ATOM 74 CA TRP A 6 28.020 0.703 0.783 1.00 20.00 C ATOM 75 C TRP A 6 27.781 0.123 2.180 1.00 20.00 C ATOM 76 O TRP A 6 28.271 -0.962 2.478 1.00 20.00 O ATOM 77 CB TRP A 6 28.855 1.994 0.817 1.00 20.00 C ATOM 78 CG TRP A 6 30.277 1.808 1.255 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.312 1.526 0.435 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.853 1.919 2.589 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.460 1.338 1.173 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.250 1.626 2.505 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.352 2.272 3.864 1.00 20.00 C ATOM 84 CZ2 TRP A 6 33.098 1.688 3.614 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.195 2.336 4.985 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.570 2.054 4.864 1.00 20.00 C ATOM 0 H TRP A 6 26.643 1.858 -0.288 1.00 20.00 H new ATOM 0 HA TRP A 6 28.603 -0.031 0.227 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.851 2.440 -0.178 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.373 2.705 1.487 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.249 1.458 -0.641 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.350 1.026 0.784 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.302 2.496 3.977 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 34.148 1.457 3.512 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.786 2.604 5.948 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.215 2.119 5.728 1.00 20.00 H new ATOM 97 N LEU A 7 26.965 0.791 3.008 1.00 20.00 N ATOM 98 CA LEU A 7 26.576 0.269 4.320 1.00 20.00 C ATOM 99 C LEU A 7 25.820 -1.063 4.217 1.00 20.00 C ATOM 100 O LEU A 7 26.167 -2.000 4.937 1.00 20.00 O ATOM 101 CB LEU A 7 25.754 1.317 5.089 1.00 20.00 C ATOM 102 CG LEU A 7 26.566 2.560 5.498 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.615 3.641 6.015 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.593 2.250 6.596 1.00 20.00 C ATOM 0 H LEU A 7 26.560 1.701 2.787 1.00 20.00 H new ATOM 0 HA LEU A 7 27.491 0.065 4.876 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.912 1.630 4.472 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.338 0.855 5.984 1.00 20.00 H new ATOM 0 HG LEU A 7 27.105 2.900 4.614 1.00 20.00 H new ATOM 0 HD11 LEU A 7 26.188 4.522 6.305 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.909 3.910 5.230 1.00 20.00 H new ATOM 0 HD13 LEU A 7 25.069 3.263 6.879 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.140 3.158 6.850 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.078 1.878 7.481 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.292 1.494 6.238 1.00 20.00 H new ATOM 116 N LYS A 8 24.822 -1.166 3.322 1.00 20.00 N ATOM 117 CA LYS A 8 24.014 -2.383 3.141 1.00 20.00 C ATOM 118 C LYS A 8 24.867 -3.626 2.844 1.00 20.00 C ATOM 119 O LYS A 8 24.606 -4.684 3.412 1.00 20.00 O ATOM 120 CB LYS A 8 22.957 -2.154 2.042 1.00 20.00 C ATOM 121 CG LYS A 8 21.791 -3.152 2.128 1.00 20.00 C ATOM 122 CD LYS A 8 20.838 -2.848 3.303 1.00 20.00 C ATOM 123 CE LYS A 8 20.488 -4.096 4.123 1.00 20.00 C ATOM 124 NZ LYS A 8 19.716 -5.083 3.333 1.00 20.00 N ATOM 0 H LYS A 8 24.553 -0.403 2.701 1.00 20.00 H new ATOM 0 HA LYS A 8 23.509 -2.584 4.086 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.568 -1.139 2.122 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.431 -2.238 1.064 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.229 -3.131 1.194 1.00 20.00 H new ATOM 0 HG3 LYS A 8 22.188 -4.161 2.238 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.299 -2.107 3.956 1.00 20.00 H new ATOM 0 HD3 LYS A 8 19.921 -2.405 2.915 1.00 20.00 H new ATOM 0 HE2 LYS A 8 21.405 -4.560 4.486 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.911 -3.803 5.000 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 19.501 -5.910 3.926 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 18.828 -4.650 3.008 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 20.276 -5.383 2.510 1.00 20.00 H new ATOM 138 N ASP A 9 25.917 -3.477 2.035 1.00 20.00 N ATOM 139 CA ASP A 9 26.864 -4.529 1.646 1.00 20.00 C ATOM 140 C ASP A 9 28.010 -4.702 2.676 1.00 20.00 C ATOM 141 O ASP A 9 29.145 -5.032 2.311 1.00 20.00 O ATOM 142 CB ASP A 9 27.396 -4.232 0.229 1.00 20.00 C ATOM 143 CG ASP A 9 26.341 -4.252 -0.896 1.00 20.00 C ATOM 144 OD1 ASP A 9 25.134 -4.388 -0.615 1.00 20.00 O ATOM 145 OD2 ASP A 9 26.764 -4.081 -2.067 1.00 20.00 O ATOM 0 H ASP A 9 26.143 -2.577 1.612 1.00 20.00 H new ATOM 0 HA ASP A 9 26.339 -5.484 1.633 1.00 20.00 H new ATOM 0 HB2 ASP A 9 27.874 -3.252 0.237 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.170 -4.962 -0.010 1.00 20.00 H new ATOM 150 N GLY A 10 27.734 -4.464 3.968 1.00 20.00 N ATOM 151 CA GLY A 10 28.678 -4.678 5.070 1.00 20.00 C ATOM 152 C GLY A 10 29.710 -3.557 5.238 1.00 20.00 C ATOM 153 O GLY A 10 30.818 -3.808 5.710 1.00 20.00 O ATOM 0 H GLY A 10 26.829 -4.110 4.279 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.117 -4.783 5.999 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.203 -5.619 4.906 1.00 20.00 H new ATOM 157 N GLY A 11 29.376 -2.329 4.833 1.00 20.00 N ATOM 158 CA GLY A 11 30.284 -1.184 4.849 1.00 20.00 C ATOM 159 C GLY A 11 31.547 -1.455 4.016 1.00 20.00 C ATOM 160 O GLY A 11 31.437 -1.668 2.809 1.00 20.00 O ATOM 0 H GLY A 11 28.447 -2.100 4.478 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.771 -0.306 4.458 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.567 -0.957 5.877 1.00 20.00 H new ATOM 164 N PRO A 12 32.753 -1.478 4.616 1.00 20.00 N ATOM 165 CA PRO A 12 33.982 -1.743 3.875 1.00 20.00 C ATOM 166 C PRO A 12 34.169 -3.227 3.504 1.00 20.00 C ATOM 167 O PRO A 12 34.990 -3.526 2.635 1.00 20.00 O ATOM 168 CB PRO A 12 35.105 -1.231 4.783 1.00 20.00 C ATOM 169 CG PRO A 12 34.548 -1.400 6.196 1.00 20.00 C ATOM 170 CD PRO A 12 33.037 -1.239 6.025 1.00 20.00 C ATOM 0 HA PRO A 12 33.968 -1.240 2.908 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.022 -1.804 4.645 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.345 -0.189 4.571 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.800 -2.377 6.609 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.954 -0.651 6.876 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.498 -1.946 6.655 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.717 -0.240 6.321 1.00 20.00 H new ATOM 178 N SER A 13 33.417 -4.162 4.112 1.00 20.00 N ATOM 179 CA SER A 13 33.607 -5.609 3.914 1.00 20.00 C ATOM 180 C SER A 13 33.406 -6.079 2.470 1.00 20.00 C ATOM 181 O SER A 13 33.967 -7.103 2.088 1.00 20.00 O ATOM 182 CB SER A 13 32.657 -6.403 4.816 1.00 20.00 C ATOM 183 OG SER A 13 32.972 -6.188 6.176 1.00 20.00 O ATOM 0 H SER A 13 32.659 -3.934 4.756 1.00 20.00 H new ATOM 0 HA SER A 13 34.649 -5.795 4.174 1.00 20.00 H new ATOM 0 HB2 SER A 13 31.627 -6.103 4.623 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.728 -7.466 4.584 1.00 20.00 H new ATOM 0 HG SER A 13 32.355 -6.700 6.740 1.00 20.00 H new ATOM 189 N SER A 14 32.649 -5.336 1.656 1.00 20.00 N ATOM 190 CA SER A 14 32.438 -5.609 0.230 1.00 20.00 C ATOM 191 C SER A 14 33.639 -5.240 -0.660 1.00 20.00 C ATOM 192 O SER A 14 33.586 -5.486 -1.863 1.00 20.00 O ATOM 193 CB SER A 14 31.155 -4.922 -0.279 1.00 20.00 C ATOM 194 OG SER A 14 30.676 -3.916 0.594 1.00 20.00 O ATOM 0 H SER A 14 32.153 -4.506 1.979 1.00 20.00 H new ATOM 0 HA SER A 14 32.324 -6.690 0.151 1.00 20.00 H new ATOM 0 HB2 SER A 14 31.350 -4.482 -1.257 1.00 20.00 H new ATOM 0 HB3 SER A 14 30.378 -5.674 -0.417 1.00 20.00 H new ATOM 0 HG SER A 14 29.903 -4.256 1.092 1.00 20.00 H new ATOM 200 N GLY A 15 34.720 -4.659 -0.113 1.00 20.00 N ATOM 201 CA GLY A 15 35.954 -4.383 -0.862 1.00 20.00 C ATOM 202 C GLY A 15 35.899 -3.141 -1.761 1.00 20.00 C ATOM 203 O GLY A 15 36.824 -2.905 -2.536 1.00 20.00 O ATOM 0 H GLY A 15 34.761 -4.367 0.864 1.00 20.00 H new ATOM 0 HA2 GLY A 15 36.773 -4.265 -0.153 1.00 20.00 H new ATOM 0 HA3 GLY A 15 36.189 -5.250 -1.479 1.00 20.00 H new ATOM 207 N ARG A 16 34.830 -2.340 -1.657 1.00 20.00 N ATOM 208 CA ARG A 16 34.634 -1.076 -2.378 1.00 20.00 C ATOM 209 C ARG A 16 35.026 0.122 -1.489 1.00 20.00 C ATOM 210 O ARG A 16 34.517 0.226 -0.368 1.00 20.00 O ATOM 211 CB ARG A 16 33.185 -0.958 -2.895 1.00 20.00 C ATOM 212 CG ARG A 16 32.102 -1.359 -1.875 1.00 20.00 C ATOM 213 CD ARG A 16 30.747 -0.696 -2.145 1.00 20.00 C ATOM 214 NE ARG A 16 30.014 -1.286 -3.280 1.00 20.00 N ATOM 215 CZ ARG A 16 28.785 -1.786 -3.242 1.00 20.00 C ATOM 216 NH1 ARG A 16 28.085 -1.837 -2.144 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.213 -2.276 -4.313 1.00 20.00 N ATOM 0 H ARG A 16 34.047 -2.564 -1.043 1.00 20.00 H new ATOM 0 HA ARG A 16 35.290 -1.067 -3.249 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.008 0.071 -3.207 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.078 -1.582 -3.782 1.00 20.00 H new ATOM 0 HG2 ARG A 16 31.979 -2.442 -1.891 1.00 20.00 H new ATOM 0 HG3 ARG A 16 32.438 -1.091 -0.873 1.00 20.00 H new ATOM 0 HD2 ARG A 16 30.131 -0.770 -1.249 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.904 0.365 -2.337 1.00 20.00 H new ATOM 0 HE ARG A 16 30.496 -1.312 -4.178 1.00 20.00 H new ATOM 0 HH11 ARG A 16 28.479 -1.485 -1.271 1.00 20.00 H new ATOM 0 HH12 ARG A 16 27.144 -2.229 -2.157 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.713 -2.279 -5.202 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.267 -2.655 -4.258 1.00 20.00 H new ATOM 231 N PRO A 17 35.900 1.042 -1.949 1.00 20.00 N ATOM 232 CA PRO A 17 36.192 2.284 -1.230 1.00 20.00 C ATOM 233 C PRO A 17 34.911 3.067 -0.864 1.00 20.00 C ATOM 234 O PRO A 17 33.996 3.133 -1.689 1.00 20.00 O ATOM 235 CB PRO A 17 37.092 3.103 -2.165 1.00 20.00 C ATOM 236 CG PRO A 17 37.767 2.042 -3.032 1.00 20.00 C ATOM 237 CD PRO A 17 36.684 0.976 -3.175 1.00 20.00 C ATOM 0 HA PRO A 17 36.679 2.072 -0.278 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.513 3.804 -2.767 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.822 3.689 -1.607 1.00 20.00 H new ATOM 0 HG2 PRO A 17 38.069 2.443 -4.000 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.665 1.645 -2.558 1.00 20.00 H new ATOM 0 HD2 PRO A 17 36.061 1.166 -4.049 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.123 -0.013 -3.306 1.00 20.00 H new ATOM 245 N PRO A 18 34.822 3.671 0.339 1.00 20.00 N ATOM 246 CA PRO A 18 33.685 4.507 0.719 1.00 20.00 C ATOM 247 C PRO A 18 33.584 5.750 -0.180 1.00 20.00 C ATOM 248 O PRO A 18 34.586 6.447 -0.354 1.00 20.00 O ATOM 249 CB PRO A 18 33.897 4.889 2.188 1.00 20.00 C ATOM 250 CG PRO A 18 35.388 4.658 2.432 1.00 20.00 C ATOM 251 CD PRO A 18 35.769 3.564 1.437 1.00 20.00 C ATOM 0 HA PRO A 18 32.745 3.970 0.593 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.621 5.927 2.372 1.00 20.00 H new ATOM 0 HB3 PRO A 18 33.287 4.275 2.850 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.964 5.568 2.263 1.00 20.00 H new ATOM 0 HG3 PRO A 18 35.579 4.346 3.459 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.792 3.697 1.084 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.718 2.579 1.902 1.00 20.00 H new ATOM 259 N PRO A 19 32.400 6.056 -0.747 1.00 20.00 N ATOM 260 CA PRO A 19 32.200 7.279 -1.515 1.00 20.00 C ATOM 261 C PRO A 19 32.141 8.504 -0.586 1.00 20.00 C ATOM 262 O PRO A 19 31.817 8.385 0.597 1.00 20.00 O ATOM 263 CB PRO A 19 30.896 7.047 -2.286 1.00 20.00 C ATOM 264 CG PRO A 19 30.095 6.111 -1.382 1.00 20.00 C ATOM 265 CD PRO A 19 31.157 5.302 -0.638 1.00 20.00 C ATOM 0 HA PRO A 19 33.021 7.491 -2.200 1.00 20.00 H new ATOM 0 HB2 PRO A 19 30.365 7.982 -2.463 1.00 20.00 H new ATOM 0 HB3 PRO A 19 31.083 6.597 -3.261 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.464 6.670 -0.691 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.437 5.464 -1.963 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.878 5.162 0.406 1.00 20.00 H new ATOM 0 HD3 PRO A 19 31.265 4.309 -1.075 1.00 20.00 H new