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= -0.404 X(o=-0.4,f=-0.013) USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 1.93 (180deg=1.89) USER MOD Single : A 13 SER OG : rot 102:sc= 1.26 USER MOD Single : A 14 SER OG : rot 85:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.191 5.698 -4.014 1.00 20.00 N ATOM 16 CA ALA A 2 26.079 4.546 -3.865 1.00 20.00 C ATOM 17 C ALA A 2 26.434 4.263 -2.393 1.00 20.00 C ATOM 18 O ALA A 2 26.588 3.098 -2.021 1.00 20.00 O ATOM 19 CB ALA A 2 27.334 4.776 -4.716 1.00 20.00 C ATOM 0 HA ALA A 2 25.558 3.656 -4.218 1.00 20.00 H new ATOM 0 HB1 ALA A 2 28.005 3.923 -4.613 1.00 20.00 H new ATOM 0 HB2 ALA A 2 27.049 4.889 -5.762 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.842 5.680 -4.379 1.00 20.00 H new ATOM 25 N TYR A 3 26.516 5.300 -1.543 1.00 20.00 N ATOM 26 CA TYR A 3 26.859 5.152 -0.123 1.00 20.00 C ATOM 27 C TYR A 3 25.807 4.333 0.646 1.00 20.00 C ATOM 28 O TYR A 3 26.150 3.507 1.494 1.00 20.00 O ATOM 29 CB TYR A 3 27.061 6.537 0.516 1.00 20.00 C ATOM 30 CG TYR A 3 28.072 6.545 1.653 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.806 5.864 2.858 1.00 20.00 C ATOM 32 CD2 TYR A 3 29.292 7.234 1.500 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.762 5.853 3.891 1.00 20.00 C ATOM 34 CE2 TYR A 3 30.246 7.241 2.536 1.00 20.00 C ATOM 35 CZ TYR A 3 29.979 6.548 3.737 1.00 20.00 C ATOM 36 OH TYR A 3 30.869 6.576 4.764 1.00 20.00 O ATOM 0 H TYR A 3 26.346 6.266 -1.824 1.00 20.00 H new ATOM 0 HA TYR A 3 27.794 4.594 -0.061 1.00 20.00 H new ATOM 0 HB2 TYR A 3 27.387 7.238 -0.253 1.00 20.00 H new ATOM 0 HB3 TYR A 3 26.103 6.897 0.891 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.866 5.349 2.989 1.00 20.00 H new ATOM 0 HD2 TYR A 3 29.497 7.761 0.580 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.563 5.311 4.804 1.00 20.00 H new ATOM 0 HE2 TYR A 3 31.177 7.774 2.412 1.00 20.00 H new ATOM 0 HH TYR A 3 31.657 7.094 4.500 1.00 20.00 H new ATOM 46 N ALA A 4 24.524 4.511 0.305 1.00 20.00 N ATOM 47 CA ALA A 4 23.422 3.727 0.857 1.00 20.00 C ATOM 48 C ALA A 4 23.646 2.222 0.628 1.00 20.00 C ATOM 49 O ALA A 4 23.540 1.421 1.560 1.00 20.00 O ATOM 50 CB ALA A 4 22.111 4.219 0.229 1.00 20.00 C ATOM 0 H ALA A 4 24.223 5.213 -0.371 1.00 20.00 H new ATOM 0 HA ALA A 4 23.369 3.866 1.937 1.00 20.00 H new ATOM 0 HB1 ALA A 4 21.277 3.644 0.630 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.969 5.274 0.462 1.00 20.00 H new ATOM 0 HB3 ALA A 4 22.154 4.089 -0.852 1.00 20.00 H new ATOM 56 N GLN A 5 24.020 1.844 -0.602 1.00 20.00 N ATOM 57 CA GLN A 5 24.350 0.461 -0.932 1.00 20.00 C ATOM 58 C GLN A 5 25.665 0.003 -0.282 1.00 20.00 C ATOM 59 O GLN A 5 25.747 -1.127 0.192 1.00 20.00 O ATOM 60 CB GLN A 5 24.379 0.264 -2.457 1.00 20.00 C ATOM 61 CG GLN A 5 23.849 -1.123 -2.854 1.00 20.00 C ATOM 62 CD GLN A 5 22.321 -1.163 -2.845 1.00 20.00 C ATOM 63 OE1 GLN A 5 21.668 -0.891 -3.839 1.00 20.00 O ATOM 64 NE2 GLN A 5 21.688 -1.470 -1.729 1.00 20.00 N ATOM 0 H GLN A 5 24.100 2.488 -1.389 1.00 20.00 H new ATOM 0 HA GLN A 5 23.564 -0.171 -0.517 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.777 1.036 -2.937 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.399 0.383 -2.821 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.215 -1.383 -3.847 1.00 20.00 H new ATOM 0 HG3 GLN A 5 24.238 -1.873 -2.165 1.00 20.00 H new ATOM 0 HE21 GLN A 5 22.218 -1.700 -0.889 1.00 20.00 H new ATOM 0 HE22 GLN A 5 20.668 -1.477 -1.707 1.00 20.00 H new ATOM 73 N TRP A 6 26.680 0.877 -0.222 1.00 20.00 N ATOM 74 CA TRP A 6 27.950 0.620 0.465 1.00 20.00 C ATOM 75 C TRP A 6 27.722 0.134 1.903 1.00 20.00 C ATOM 76 O TRP A 6 28.196 -0.943 2.262 1.00 20.00 O ATOM 77 CB TRP A 6 28.851 1.863 0.389 1.00 20.00 C ATOM 78 CG TRP A 6 30.272 1.641 0.798 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.260 1.208 -0.017 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.891 1.852 2.104 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.433 1.100 0.703 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.263 1.473 2.017 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.438 2.335 3.352 1.00 20.00 C ATOM 84 CZ2 TRP A 6 33.140 1.550 3.109 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.311 2.429 4.453 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.658 2.042 4.333 1.00 20.00 C ATOM 0 H TRP A 6 26.639 1.798 -0.658 1.00 20.00 H new ATOM 0 HA TRP A 6 28.471 -0.191 -0.044 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.838 2.240 -0.634 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.424 2.641 1.021 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.149 0.982 -1.067 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.319 0.782 0.309 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.407 2.637 3.463 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 34.169 1.236 3.010 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.943 2.801 5.398 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.321 2.123 5.182 1.00 20.00 H new ATOM 97 N LEU A 7 26.935 0.867 2.701 1.00 20.00 N ATOM 98 CA LEU A 7 26.554 0.435 4.050 1.00 20.00 C ATOM 99 C LEU A 7 25.733 -0.871 4.047 1.00 20.00 C ATOM 100 O LEU A 7 26.038 -1.768 4.834 1.00 20.00 O ATOM 101 CB LEU A 7 25.810 1.570 4.777 1.00 20.00 C ATOM 102 CG LEU A 7 26.687 2.801 5.091 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.802 3.946 5.591 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.748 2.511 6.161 1.00 20.00 C ATOM 0 H LEU A 7 26.547 1.771 2.431 1.00 20.00 H new ATOM 0 HA LEU A 7 27.471 0.210 4.595 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.965 1.886 4.165 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.400 1.182 5.710 1.00 20.00 H new ATOM 0 HG LEU A 7 27.199 3.070 4.167 1.00 20.00 H new ATOM 0 HD11 LEU A 7 26.422 4.815 5.813 1.00 20.00 H new ATOM 0 HD12 LEU A 7 25.074 4.206 4.822 1.00 20.00 H new ATOM 0 HD13 LEU A 7 25.279 3.634 6.495 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.336 3.410 6.343 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.258 2.204 7.085 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.404 1.712 5.816 1.00 20.00 H new ATOM 116 N LYS A 8 24.740 -1.015 3.151 1.00 20.00 N ATOM 117 CA LYS A 8 23.882 -2.215 3.026 1.00 20.00 C ATOM 118 C LYS A 8 24.650 -3.527 2.784 1.00 20.00 C ATOM 119 O LYS A 8 24.158 -4.604 3.134 1.00 20.00 O ATOM 120 CB LYS A 8 22.831 -1.956 1.926 1.00 20.00 C ATOM 121 CG LYS A 8 21.890 -3.144 1.644 1.00 20.00 C ATOM 122 CD LYS A 8 22.414 -4.070 0.527 1.00 20.00 C ATOM 123 CE LYS A 8 21.992 -5.529 0.727 1.00 20.00 C ATOM 124 NZ LYS A 8 23.161 -6.366 1.079 1.00 20.00 N ATOM 0 H LYS A 8 24.504 -0.286 2.477 1.00 20.00 H new ATOM 0 HA LYS A 8 23.395 -2.370 3.989 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.230 -1.093 2.213 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.348 -1.692 1.003 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.759 -3.723 2.558 1.00 20.00 H new ATOM 0 HG3 LYS A 8 20.907 -2.765 1.364 1.00 20.00 H new ATOM 0 HD2 LYS A 8 22.044 -3.717 -0.436 1.00 20.00 H new ATOM 0 HD3 LYS A 8 23.502 -4.012 0.492 1.00 20.00 H new ATOM 0 HE2 LYS A 8 21.242 -5.592 1.516 1.00 20.00 H new ATOM 0 HE3 LYS A 8 21.528 -5.907 -0.184 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 22.848 -7.341 1.260 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 23.841 -6.361 0.292 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 23.617 -5.984 1.932 1.00 20.00 H new ATOM 138 N ASP A 9 25.841 -3.461 2.191 1.00 20.00 N ATOM 139 CA ASP A 9 26.717 -4.619 1.969 1.00 20.00 C ATOM 140 C ASP A 9 27.783 -4.787 3.072 1.00 20.00 C ATOM 141 O ASP A 9 28.732 -5.555 2.925 1.00 20.00 O ATOM 142 CB ASP A 9 27.255 -4.562 0.530 1.00 20.00 C ATOM 143 CG ASP A 9 26.116 -4.758 -0.482 1.00 20.00 C ATOM 144 OD1 ASP A 9 25.337 -5.729 -0.303 1.00 20.00 O ATOM 145 OD2 ASP A 9 25.996 -3.919 -1.402 1.00 20.00 O ATOM 0 H ASP A 9 26.235 -2.587 1.844 1.00 20.00 H new ATOM 0 HA ASP A 9 26.144 -5.542 2.059 1.00 20.00 H new ATOM 0 HB2 ASP A 9 27.742 -3.603 0.356 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.011 -5.334 0.388 1.00 20.00 H new ATOM 150 N GLY A 10 27.598 -4.113 4.217 1.00 20.00 N ATOM 151 CA GLY A 10 28.455 -4.233 5.397 1.00 20.00 C ATOM 152 C GLY A 10 29.600 -3.220 5.408 1.00 20.00 C ATOM 153 O GLY A 10 30.613 -3.459 6.073 1.00 20.00 O ATOM 0 H GLY A 10 26.829 -3.455 4.347 1.00 20.00 H new ATOM 0 HA2 GLY A 10 27.850 -4.099 6.294 1.00 20.00 H new ATOM 0 HA3 GLY A 10 28.868 -5.241 5.438 1.00 20.00 H new ATOM 157 N GLY A 11 29.459 -2.123 4.650 1.00 20.00 N ATOM 158 CA GLY A 11 30.436 -1.051 4.496 1.00 20.00 C ATOM 159 C GLY A 11 31.807 -1.596 4.086 1.00 20.00 C ATOM 160 O GLY A 11 31.899 -2.183 2.999 1.00 20.00 O ATOM 0 H GLY A 11 28.615 -1.957 4.102 1.00 20.00 H new ATOM 0 HA2 GLY A 11 30.085 -0.343 3.745 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.527 -0.503 5.434 1.00 20.00 H new ATOM 164 N PRO A 12 32.846 -1.474 4.945 1.00 20.00 N ATOM 165 CA PRO A 12 34.185 -2.016 4.697 1.00 20.00 C ATOM 166 C PRO A 12 34.203 -3.505 4.335 1.00 20.00 C ATOM 167 O PRO A 12 35.071 -3.928 3.573 1.00 20.00 O ATOM 168 CB PRO A 12 34.984 -1.785 5.986 1.00 20.00 C ATOM 169 CG PRO A 12 34.260 -0.631 6.671 1.00 20.00 C ATOM 170 CD PRO A 12 32.807 -0.850 6.264 1.00 20.00 C ATOM 0 HA PRO A 12 34.612 -1.510 3.831 1.00 20.00 H new ATOM 0 HB2 PRO A 12 34.996 -2.677 6.613 1.00 20.00 H new ATOM 0 HB3 PRO A 12 36.022 -1.533 5.771 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.385 -0.661 7.753 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.632 0.336 6.334 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.293 -1.489 6.982 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.264 0.095 6.232 1.00 20.00 H new ATOM 178 N SER A 13 33.223 -4.282 4.822 1.00 20.00 N ATOM 179 CA SER A 13 33.062 -5.718 4.539 1.00 20.00 C ATOM 180 C SER A 13 33.015 -6.017 3.038 1.00 20.00 C ATOM 181 O SER A 13 33.441 -7.082 2.599 1.00 20.00 O ATOM 182 CB SER A 13 31.769 -6.258 5.169 1.00 20.00 C ATOM 183 OG SER A 13 31.601 -5.808 6.500 1.00 20.00 O ATOM 0 H SER A 13 32.499 -3.918 5.442 1.00 20.00 H new ATOM 0 HA SER A 13 33.934 -6.208 4.971 1.00 20.00 H new ATOM 0 HB2 SER A 13 30.915 -5.944 4.569 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.786 -7.348 5.154 1.00 20.00 H new ATOM 0 HG SER A 13 30.953 -5.073 6.517 1.00 20.00 H new ATOM 189 N SER A 14 32.525 -5.051 2.255 1.00 20.00 N ATOM 190 CA SER A 14 32.430 -5.094 0.798 1.00 20.00 C ATOM 191 C SER A 14 33.792 -5.008 0.091 1.00 20.00 C ATOM 192 O SER A 14 33.879 -5.340 -1.088 1.00 20.00 O ATOM 193 CB SER A 14 31.592 -3.909 0.294 1.00 20.00 C ATOM 194 OG SER A 14 30.542 -3.503 1.144 1.00 20.00 O ATOM 0 H SER A 14 32.168 -4.177 2.641 1.00 20.00 H new ATOM 0 HA SER A 14 31.974 -6.056 0.563 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.256 -3.059 0.134 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.170 -4.171 -0.676 1.00 20.00 H new ATOM 0 HG SER A 14 30.890 -2.887 1.822 1.00 20.00 H new ATOM 200 N GLY A 15 34.836 -4.496 0.763 1.00 20.00 N ATOM 201 CA GLY A 15 36.175 -4.291 0.197 1.00 20.00 C ATOM 202 C GLY A 15 36.274 -3.238 -0.919 1.00 20.00 C ATOM 203 O GLY A 15 37.264 -3.229 -1.647 1.00 20.00 O ATOM 0 H GLY A 15 34.768 -4.207 1.739 1.00 20.00 H new ATOM 0 HA2 GLY A 15 36.850 -4.003 1.003 1.00 20.00 H new ATOM 0 HA3 GLY A 15 36.533 -5.243 -0.194 1.00 20.00 H new ATOM 207 N ARG A 16 35.276 -2.352 -1.066 1.00 20.00 N ATOM 208 CA ARG A 16 35.199 -1.319 -2.117 1.00 20.00 C ATOM 209 C ARG A 16 35.374 0.092 -1.524 1.00 20.00 C ATOM 210 O ARG A 16 34.806 0.352 -0.461 1.00 20.00 O ATOM 211 CB ARG A 16 33.912 -1.443 -2.970 1.00 20.00 C ATOM 212 CG ARG A 16 32.683 -2.048 -2.268 1.00 20.00 C ATOM 213 CD ARG A 16 31.503 -2.273 -3.226 1.00 20.00 C ATOM 214 NE ARG A 16 30.221 -1.766 -2.691 1.00 20.00 N ATOM 215 CZ ARG A 16 29.267 -1.140 -3.374 1.00 20.00 C ATOM 216 NH1 ARG A 16 29.405 -0.839 -4.646 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.140 -0.802 -2.795 1.00 20.00 N ATOM 0 H ARG A 16 34.473 -2.333 -0.437 1.00 20.00 H new ATOM 0 HA ARG A 16 36.031 -1.489 -2.801 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.645 -0.450 -3.332 1.00 20.00 H new ATOM 0 HB3 ARG A 16 34.139 -2.051 -3.846 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.961 -2.998 -1.812 1.00 20.00 H new ATOM 0 HG3 ARG A 16 32.369 -1.387 -1.460 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.714 -1.781 -4.176 1.00 20.00 H new ATOM 0 HD3 ARG A 16 31.408 -3.339 -3.433 1.00 20.00 H new ATOM 0 HE ARG A 16 30.051 -1.911 -1.696 1.00 20.00 H new ATOM 0 HH11 ARG A 16 30.263 -1.086 -5.138 1.00 20.00 H new ATOM 0 HH12 ARG A 16 28.654 -0.358 -5.141 1.00 20.00 H new ATOM 0 HH21 ARG A 16 27.988 -1.019 -1.810 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.416 -0.322 -3.330 1.00 20.00 H new ATOM 231 N PRO A 17 36.123 1.006 -2.181 1.00 20.00 N ATOM 232 CA PRO A 17 36.310 2.387 -1.723 1.00 20.00 C ATOM 233 C PRO A 17 34.978 3.118 -1.439 1.00 20.00 C ATOM 234 O PRO A 17 34.095 3.099 -2.300 1.00 20.00 O ATOM 235 CB PRO A 17 37.105 3.090 -2.834 1.00 20.00 C ATOM 236 CG PRO A 17 37.864 1.953 -3.509 1.00 20.00 C ATOM 237 CD PRO A 17 36.894 0.780 -3.399 1.00 20.00 C ATOM 0 HA PRO A 17 36.838 2.399 -0.770 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.446 3.603 -3.535 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.784 3.839 -2.428 1.00 20.00 H new ATOM 0 HG2 PRO A 17 38.100 2.186 -4.547 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.809 1.744 -3.007 1.00 20.00 H new ATOM 0 HD2 PRO A 17 36.241 0.731 -4.270 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.431 -0.167 -3.350 1.00 20.00 H new ATOM 245 N PRO A 18 34.801 3.758 -0.264 1.00 20.00 N ATOM 246 CA PRO A 18 33.586 4.510 0.052 1.00 20.00 C ATOM 247 C PRO A 18 33.440 5.766 -0.832 1.00 20.00 C ATOM 248 O PRO A 18 34.402 6.525 -0.973 1.00 20.00 O ATOM 249 CB PRO A 18 33.685 4.881 1.535 1.00 20.00 C ATOM 250 CG PRO A 18 35.180 4.814 1.838 1.00 20.00 C ATOM 251 CD PRO A 18 35.699 3.743 0.881 1.00 20.00 C ATOM 0 HA PRO A 18 32.699 3.909 -0.147 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.284 5.877 1.724 1.00 20.00 H new ATOM 0 HB3 PRO A 18 33.121 4.187 2.158 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.666 5.774 1.665 1.00 20.00 H new ATOM 0 HG3 PRO A 18 35.366 4.545 2.878 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.724 3.956 0.576 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.706 2.763 1.359 1.00 20.00 H new ATOM 259 N PRO A 19 32.248 6.029 -1.404 1.00 20.00 N ATOM 260 CA PRO A 19 32.004 7.167 -2.289 1.00 20.00 C ATOM 261 C PRO A 19 31.851 8.475 -1.491 1.00 20.00 C ATOM 262 O PRO A 19 30.738 8.904 -1.193 1.00 20.00 O ATOM 263 CB PRO A 19 30.751 6.779 -3.083 1.00 20.00 C ATOM 264 CG PRO A 19 29.961 5.924 -2.093 1.00 20.00 C ATOM 265 CD PRO A 19 31.047 5.211 -1.291 1.00 20.00 C ATOM 0 HA PRO A 19 32.837 7.369 -2.962 1.00 20.00 H new ATOM 0 HB2 PRO A 19 30.186 7.656 -3.398 1.00 20.00 H new ATOM 0 HB3 PRO A 19 31.003 6.222 -3.985 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.325 6.536 -1.453 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.310 5.216 -2.605 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.750 5.100 -0.248 1.00 20.00 H new ATOM 0 HD3 PRO A 19 31.222 4.208 -1.681 1.00 20.00 H new