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= -0.253 K(o=-0.25,f=-0.77) 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 72:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 24.759 6.189 -3.396 1.00 20.00 N ATOM 16 CA ALA A 2 25.051 4.762 -3.266 1.00 20.00 C ATOM 17 C ALA A 2 25.541 4.366 -1.851 1.00 20.00 C ATOM 18 O ALA A 2 25.952 3.219 -1.643 1.00 20.00 O ATOM 19 CB ALA A 2 26.061 4.396 -4.363 1.00 20.00 C ATOM 0 HA ALA A 2 24.132 4.190 -3.397 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.303 3.335 -4.296 1.00 20.00 H new ATOM 0 HB2 ALA A 2 25.629 4.609 -5.341 1.00 20.00 H new ATOM 0 HB3 ALA A 2 26.969 4.984 -4.232 1.00 20.00 H new ATOM 25 N TYR A 3 25.512 5.288 -0.871 1.00 20.00 N ATOM 26 CA TYR A 3 26.140 5.061 0.441 1.00 20.00 C ATOM 27 C TYR A 3 25.351 4.059 1.294 1.00 20.00 C ATOM 28 O TYR A 3 25.936 3.240 2.005 1.00 20.00 O ATOM 29 CB TYR A 3 26.313 6.391 1.189 1.00 20.00 C ATOM 30 CG TYR A 3 27.453 6.370 2.196 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.315 5.715 3.437 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.669 7.005 1.878 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.390 5.693 4.347 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.746 6.990 2.782 1.00 20.00 C ATOM 35 CZ TYR A 3 29.604 6.336 4.025 1.00 20.00 C ATOM 36 OH TYR A 3 30.622 6.347 4.927 1.00 20.00 O ATOM 0 H TYR A 3 25.060 6.197 -0.965 1.00 20.00 H new ATOM 0 HA TYR A 3 27.123 4.625 0.261 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.491 7.187 0.465 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.385 6.633 1.706 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.384 5.230 3.690 1.00 20.00 H new ATOM 0 HD2 TYR A 3 28.776 7.509 0.929 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.285 5.183 5.293 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.676 7.476 2.527 1.00 20.00 H new ATOM 0 HH TYR A 3 31.387 6.829 4.550 1.00 20.00 H new ATOM 46 N ALA A 4 24.018 4.075 1.172 1.00 20.00 N ATOM 47 CA ALA A 4 23.142 3.087 1.793 1.00 20.00 C ATOM 48 C ALA A 4 23.564 1.661 1.405 1.00 20.00 C ATOM 49 O ALA A 4 23.749 0.812 2.275 1.00 20.00 O ATOM 50 CB ALA A 4 21.693 3.389 1.391 1.00 20.00 C ATOM 0 H ALA A 4 23.518 4.782 0.634 1.00 20.00 H new ATOM 0 HA ALA A 4 23.223 3.149 2.878 1.00 20.00 H new ATOM 0 HB1 ALA A 4 21.028 2.657 1.849 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.422 4.388 1.731 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.598 3.337 0.306 1.00 20.00 H new ATOM 56 N GLN A 5 23.779 1.424 0.103 1.00 20.00 N ATOM 57 CA GLN A 5 24.237 0.142 -0.425 1.00 20.00 C ATOM 58 C GLN A 5 25.660 -0.197 0.040 1.00 20.00 C ATOM 59 O GLN A 5 25.903 -1.332 0.437 1.00 20.00 O ATOM 60 CB GLN A 5 24.126 0.147 -1.961 1.00 20.00 C ATOM 61 CG GLN A 5 23.849 -1.257 -2.519 1.00 20.00 C ATOM 62 CD GLN A 5 22.468 -1.773 -2.108 1.00 20.00 C ATOM 63 OE1 GLN A 5 22.296 -2.536 -1.172 1.00 20.00 O ATOM 64 NE2 GLN A 5 21.411 -1.330 -2.760 1.00 20.00 N ATOM 0 H GLN A 5 23.636 2.131 -0.618 1.00 20.00 H new ATOM 0 HA GLN A 5 23.593 -0.643 -0.029 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.327 0.823 -2.265 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.050 0.533 -2.391 1.00 20.00 H new ATOM 0 HG2 GLN A 5 23.920 -1.236 -3.607 1.00 20.00 H new ATOM 0 HG3 GLN A 5 24.615 -1.946 -2.163 1.00 20.00 H new ATOM 0 HE21 GLN A 5 21.528 -0.691 -3.546 1.00 20.00 H new ATOM 0 HE22 GLN A 5 20.477 -1.626 -2.478 1.00 20.00 H new ATOM 73 N TRP A 6 26.578 0.788 0.063 1.00 20.00 N ATOM 74 CA TRP A 6 27.923 0.611 0.629 1.00 20.00 C ATOM 75 C TRP A 6 27.861 -0.010 2.027 1.00 20.00 C ATOM 76 O TRP A 6 28.489 -1.039 2.255 1.00 20.00 O ATOM 77 CB TRP A 6 28.709 1.934 0.627 1.00 20.00 C ATOM 78 CG TRP A 6 30.150 1.810 1.028 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.169 1.517 0.193 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.771 2.020 2.335 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.350 1.412 0.894 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.170 1.761 2.214 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.308 2.451 3.597 1.00 20.00 C ATOM 84 CZ2 TRP A 6 33.058 1.918 3.285 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.194 2.617 4.680 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.566 2.352 4.527 1.00 20.00 C ATOM 0 H TRP A 6 26.407 1.722 -0.309 1.00 20.00 H new ATOM 0 HA TRP A 6 28.463 -0.087 -0.011 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.660 2.368 -0.372 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.217 2.634 1.303 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.072 1.384 -0.874 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.238 1.116 0.490 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.257 2.657 3.735 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 34.110 1.708 3.158 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.816 2.950 5.635 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.239 2.482 5.361 1.00 20.00 H new ATOM 97 N LEU A 7 27.055 0.557 2.935 1.00 20.00 N ATOM 98 CA LEU A 7 26.801 -0.040 4.249 1.00 20.00 C ATOM 99 C LEU A 7 26.123 -1.417 4.137 1.00 20.00 C ATOM 100 O LEU A 7 26.614 -2.372 4.740 1.00 20.00 O ATOM 101 CB LEU A 7 25.991 0.931 5.128 1.00 20.00 C ATOM 102 CG LEU A 7 26.748 2.226 5.486 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.795 3.215 6.160 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.928 1.972 6.433 1.00 20.00 C ATOM 0 H LEU A 7 26.564 1.437 2.779 1.00 20.00 H new ATOM 0 HA LEU A 7 27.762 -0.214 4.732 1.00 20.00 H new ATOM 0 HB2 LEU A 7 25.068 1.192 4.610 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.706 0.421 6.049 1.00 20.00 H new ATOM 0 HG LEU A 7 27.138 2.632 4.552 1.00 20.00 H new ATOM 0 HD11 LEU A 7 26.335 4.128 6.411 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.977 3.453 5.480 1.00 20.00 H new ATOM 0 HD13 LEU A 7 25.393 2.770 7.070 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.427 2.916 6.654 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.562 1.530 7.360 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.634 1.290 5.959 1.00 20.00 H new ATOM 116 N LYS A 8 25.031 -1.537 3.365 1.00 20.00 N ATOM 117 CA LYS A 8 24.221 -2.763 3.248 1.00 20.00 C ATOM 118 C LYS A 8 25.011 -4.004 2.810 1.00 20.00 C ATOM 119 O LYS A 8 24.747 -5.085 3.330 1.00 20.00 O ATOM 120 CB LYS A 8 23.026 -2.518 2.304 1.00 20.00 C ATOM 121 CG LYS A 8 21.752 -3.279 2.702 1.00 20.00 C ATOM 122 CD LYS A 8 21.124 -2.710 3.989 1.00 20.00 C ATOM 123 CE LYS A 8 19.710 -3.243 4.246 1.00 20.00 C ATOM 124 NZ LYS A 8 19.698 -4.711 4.450 1.00 20.00 N ATOM 0 H LYS A 8 24.678 -0.770 2.793 1.00 20.00 H new ATOM 0 HA LYS A 8 23.865 -2.987 4.254 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.807 -1.450 2.280 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.309 -2.808 1.292 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.028 -3.225 1.889 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.989 -4.333 2.848 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.761 -2.957 4.839 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.091 -1.623 3.922 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.292 -2.752 5.124 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.068 -2.989 3.403 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.723 -5.030 4.621 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 20.073 -5.182 3.602 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 20.290 -4.952 5.271 1.00 20.00 H new ATOM 138 N ASP A 9 25.988 -3.852 1.910 1.00 20.00 N ATOM 139 CA ASP A 9 26.899 -4.921 1.470 1.00 20.00 C ATOM 140 C ASP A 9 27.953 -5.336 2.525 1.00 20.00 C ATOM 141 O ASP A 9 28.654 -6.326 2.318 1.00 20.00 O ATOM 142 CB ASP A 9 27.591 -4.490 0.162 1.00 20.00 C ATOM 143 CG ASP A 9 26.719 -4.701 -1.080 1.00 20.00 C ATOM 144 OD1 ASP A 9 25.754 -3.930 -1.261 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.045 -5.619 -1.864 1.00 20.00 O ATOM 0 H ASP A 9 26.174 -2.959 1.453 1.00 20.00 H new ATOM 0 HA ASP A 9 26.285 -5.808 1.312 1.00 20.00 H new ATOM 0 HB2 ASP A 9 27.863 -3.437 0.232 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.518 -5.052 0.047 1.00 20.00 H new ATOM 150 N GLY A 10 28.061 -4.627 3.660 1.00 20.00 N ATOM 151 CA GLY A 10 29.082 -4.860 4.691 1.00 20.00 C ATOM 152 C GLY A 10 30.059 -3.693 4.873 1.00 20.00 C ATOM 153 O GLY A 10 31.182 -3.895 5.337 1.00 20.00 O ATOM 0 H GLY A 10 27.428 -3.861 3.890 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.586 -5.057 5.641 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.646 -5.756 4.434 1.00 20.00 H new ATOM 157 N GLY A 11 29.665 -2.473 4.490 1.00 20.00 N ATOM 158 CA GLY A 11 30.515 -1.288 4.530 1.00 20.00 C ATOM 159 C GLY A 11 31.814 -1.495 3.731 1.00 20.00 C ATOM 160 O GLY A 11 31.765 -1.919 2.566 1.00 20.00 O ATOM 0 H GLY A 11 28.727 -2.283 4.137 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.970 -0.435 4.125 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.758 -1.049 5.565 1.00 20.00 H new ATOM 164 N PRO A 12 32.990 -1.236 4.342 1.00 20.00 N ATOM 165 CA PRO A 12 34.276 -1.285 3.650 1.00 20.00 C ATOM 166 C PRO A 12 34.703 -2.706 3.257 1.00 20.00 C ATOM 167 O PRO A 12 35.580 -2.859 2.409 1.00 20.00 O ATOM 168 CB PRO A 12 35.277 -0.645 4.620 1.00 20.00 C ATOM 169 CG PRO A 12 34.690 -0.942 5.998 1.00 20.00 C ATOM 170 CD PRO A 12 33.183 -0.925 5.754 1.00 20.00 C ATOM 0 HA PRO A 12 34.219 -0.754 2.700 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.273 -1.074 4.508 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.371 0.427 4.448 1.00 20.00 H new ATOM 0 HG2 PRO A 12 35.024 -1.908 6.377 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.987 -0.192 6.731 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.679 -1.657 6.385 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.761 0.050 5.998 1.00 20.00 H new ATOM 178 N SER A 13 34.071 -3.750 3.812 1.00 20.00 N ATOM 179 CA SER A 13 34.383 -5.157 3.522 1.00 20.00 C ATOM 180 C SER A 13 33.971 -5.609 2.113 1.00 20.00 C ATOM 181 O SER A 13 34.228 -6.748 1.733 1.00 20.00 O ATOM 182 CB SER A 13 33.715 -6.052 4.572 1.00 20.00 C ATOM 183 OG SER A 13 34.170 -5.695 5.864 1.00 20.00 O ATOM 0 H SER A 13 33.315 -3.638 4.487 1.00 20.00 H new ATOM 0 HA SER A 13 35.468 -5.251 3.564 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.631 -5.948 4.516 1.00 20.00 H new ATOM 0 HB3 SER A 13 33.945 -7.098 4.371 1.00 20.00 H new ATOM 0 HG SER A 13 33.740 -6.268 6.532 1.00 20.00 H new ATOM 189 N SER A 14 33.355 -4.719 1.331 1.00 20.00 N ATOM 190 CA SER A 14 32.715 -5.001 0.045 1.00 20.00 C ATOM 191 C SER A 14 33.653 -4.821 -1.166 1.00 20.00 C ATOM 192 O SER A 14 33.195 -4.870 -2.305 1.00 20.00 O ATOM 193 CB SER A 14 31.465 -4.114 -0.102 1.00 20.00 C ATOM 194 OG SER A 14 30.770 -3.906 1.118 1.00 20.00 O ATOM 0 H SER A 14 33.286 -3.735 1.590 1.00 20.00 H new ATOM 0 HA SER A 14 32.437 -6.055 0.048 1.00 20.00 H new ATOM 0 HB2 SER A 14 31.761 -3.148 -0.511 1.00 20.00 H new ATOM 0 HB3 SER A 14 30.788 -4.572 -0.823 1.00 20.00 H new ATOM 0 HG SER A 14 31.288 -3.303 1.691 1.00 20.00 H new ATOM 200 N GLY A 15 34.952 -4.558 -0.945 1.00 20.00 N ATOM 201 CA GLY A 15 35.953 -4.345 -2.004 1.00 20.00 C ATOM 202 C GLY A 15 35.837 -3.002 -2.743 1.00 20.00 C ATOM 203 O GLY A 15 36.461 -2.824 -3.787 1.00 20.00 O ATOM 0 H GLY A 15 35.344 -4.486 -0.006 1.00 20.00 H new ATOM 0 HA2 GLY A 15 36.947 -4.416 -1.563 1.00 20.00 H new ATOM 0 HA3 GLY A 15 35.868 -5.152 -2.732 1.00 20.00 H new ATOM 207 N ARG A 16 35.048 -2.061 -2.207 1.00 20.00 N ATOM 208 CA ARG A 16 34.721 -0.754 -2.794 1.00 20.00 C ATOM 209 C ARG A 16 35.012 0.384 -1.789 1.00 20.00 C ATOM 210 O ARG A 16 34.459 0.358 -0.684 1.00 20.00 O ATOM 211 CB ARG A 16 33.260 -0.729 -3.294 1.00 20.00 C ATOM 212 CG ARG A 16 32.253 -1.367 -2.319 1.00 20.00 C ATOM 213 CD ARG A 16 30.850 -0.757 -2.368 1.00 20.00 C ATOM 214 NE ARG A 16 29.959 -1.368 -3.366 1.00 20.00 N ATOM 215 CZ ARG A 16 28.721 -0.960 -3.623 1.00 20.00 C ATOM 216 NH1 ARG A 16 28.196 0.085 -3.019 1.00 20.00 N ATOM 217 NH2 ARG A 16 27.981 -1.591 -4.501 1.00 20.00 N ATOM 0 H ARG A 16 34.596 -2.199 -1.303 1.00 20.00 H new ATOM 0 HA ARG A 16 35.361 -0.590 -3.661 1.00 20.00 H new ATOM 0 HB2 ARG A 16 32.967 0.305 -3.477 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.205 -1.250 -4.250 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.180 -2.432 -2.537 1.00 20.00 H new ATOM 0 HG3 ARG A 16 32.640 -1.275 -1.304 1.00 20.00 H new ATOM 0 HD2 ARG A 16 30.392 -0.850 -1.383 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.937 0.309 -2.580 1.00 20.00 H new ATOM 0 HE ARG A 16 30.317 -2.161 -3.898 1.00 20.00 H new ATOM 0 HH11 ARG A 16 28.743 0.605 -2.333 1.00 20.00 H new ATOM 0 HH12 ARG A 16 27.243 0.374 -3.237 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.354 -2.402 -4.993 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.032 -1.271 -4.692 1.00 20.00 H new ATOM 231 N PRO A 17 35.870 1.371 -2.129 1.00 20.00 N ATOM 232 CA PRO A 17 36.170 2.511 -1.257 1.00 20.00 C ATOM 233 C PRO A 17 34.914 3.261 -0.757 1.00 20.00 C ATOM 234 O PRO A 17 33.916 3.300 -1.477 1.00 20.00 O ATOM 235 CB PRO A 17 37.056 3.444 -2.093 1.00 20.00 C ATOM 236 CG PRO A 17 37.729 2.510 -3.094 1.00 20.00 C ATOM 237 CD PRO A 17 36.657 1.457 -3.354 1.00 20.00 C ATOM 0 HA PRO A 17 36.659 2.160 -0.349 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.466 4.211 -2.596 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.789 3.961 -1.473 1.00 20.00 H new ATOM 0 HG2 PRO A 17 38.011 3.033 -4.008 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.638 2.068 -2.686 1.00 20.00 H new ATOM 0 HD2 PRO A 17 36.031 1.739 -4.201 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.107 0.494 -3.597 1.00 20.00 H new ATOM 245 N PRO A 18 34.955 3.889 0.438 1.00 20.00 N ATOM 246 CA PRO A 18 33.855 4.691 0.983 1.00 20.00 C ATOM 247 C PRO A 18 33.546 5.925 0.113 1.00 20.00 C ATOM 248 O PRO A 18 34.391 6.819 0.022 1.00 20.00 O ATOM 249 CB PRO A 18 34.278 5.095 2.403 1.00 20.00 C ATOM 250 CG PRO A 18 35.794 4.914 2.422 1.00 20.00 C ATOM 251 CD PRO A 18 36.046 3.811 1.398 1.00 20.00 C ATOM 0 HA PRO A 18 32.931 4.112 0.996 1.00 20.00 H new ATOM 0 HB2 PRO A 18 34.000 6.126 2.621 1.00 20.00 H new ATOM 0 HB3 PRO A 18 33.795 4.469 3.153 1.00 20.00 H new ATOM 0 HG2 PRO A 18 36.310 5.835 2.151 1.00 20.00 H new ATOM 0 HG3 PRO A 18 36.150 4.629 3.412 1.00 20.00 H new ATOM 0 HD2 PRO A 18 37.008 3.950 0.905 1.00 20.00 H new ATOM 0 HD3 PRO A 18 36.072 2.833 1.878 1.00 20.00 H new ATOM 259 N PRO A 19 32.354 6.020 -0.514 1.00 20.00 N ATOM 260 CA PRO A 19 31.975 7.156 -1.353 1.00 20.00 C ATOM 261 C PRO A 19 31.527 8.350 -0.489 1.00 20.00 C ATOM 262 O PRO A 19 30.349 8.710 -0.475 1.00 20.00 O ATOM 263 CB PRO A 19 30.880 6.597 -2.270 1.00 20.00 C ATOM 264 CG PRO A 19 30.160 5.579 -1.385 1.00 20.00 C ATOM 265 CD PRO A 19 31.274 5.036 -0.488 1.00 20.00 C ATOM 0 HA PRO A 19 32.797 7.560 -1.945 1.00 20.00 H new ATOM 0 HB2 PRO A 19 30.204 7.381 -2.612 1.00 20.00 H new ATOM 0 HB3 PRO A 19 31.301 6.129 -3.159 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.366 6.045 -0.802 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.699 4.788 -1.976 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.912 4.886 0.529 1.00 20.00 H new ATOM 0 HD3 PRO A 19 31.624 4.069 -0.848 1.00 20.00 H new