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= -0.123 K(o=-0.12,f=-1.9) USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.108) USER MOD Single : A 13 SER OG : rot 97:sc= 1.29 USER MOD Single : A 14 SER OG : rot 81:sc= 0.45 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 24.708 5.664 -4.209 1.00 20.00 N ATOM 16 CA ALA A 2 25.585 4.486 -4.115 1.00 20.00 C ATOM 17 C ALA A 2 26.057 4.135 -2.687 1.00 20.00 C ATOM 18 O ALA A 2 26.213 2.957 -2.360 1.00 20.00 O ATOM 19 CB ALA A 2 26.786 4.706 -5.044 1.00 20.00 C ATOM 0 HA ALA A 2 24.993 3.624 -4.422 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.450 3.844 -4.990 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.435 4.831 -6.069 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.327 5.600 -4.734 1.00 20.00 H new ATOM 25 N TYR A 3 26.241 5.144 -1.825 1.00 20.00 N ATOM 26 CA TYR A 3 26.628 4.977 -0.420 1.00 20.00 C ATOM 27 C TYR A 3 25.613 4.157 0.397 1.00 20.00 C ATOM 28 O TYR A 3 26.004 3.414 1.299 1.00 20.00 O ATOM 29 CB TYR A 3 26.840 6.361 0.213 1.00 20.00 C ATOM 30 CG TYR A 3 27.801 6.352 1.386 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.377 5.956 2.670 1.00 20.00 C ATOM 32 CD2 TYR A 3 29.138 6.744 1.186 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.291 5.952 3.741 1.00 20.00 C ATOM 34 CE2 TYR A 3 30.057 6.734 2.249 1.00 20.00 C ATOM 35 CZ TYR A 3 29.631 6.340 3.535 1.00 20.00 C ATOM 36 OH TYR A 3 30.498 6.354 4.582 1.00 20.00 O ATOM 0 H TYR A 3 26.122 6.121 -2.093 1.00 20.00 H new ATOM 0 HA TYR A 3 27.557 4.407 -0.402 1.00 20.00 H new ATOM 0 HB2 TYR A 3 27.215 7.046 -0.548 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.878 6.750 0.546 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.352 5.656 2.832 1.00 20.00 H new ATOM 0 HD2 TYR A 3 29.461 7.056 0.204 1.00 20.00 H new ATOM 0 HE1 TYR A 3 27.964 5.650 4.725 1.00 20.00 H new ATOM 0 HE2 TYR A 3 31.083 7.026 2.083 1.00 20.00 H new ATOM 0 HH TYR A 3 31.381 6.644 4.271 1.00 20.00 H new ATOM 46 N ALA A 4 24.316 4.244 0.062 1.00 20.00 N ATOM 47 CA ALA A 4 23.273 3.447 0.706 1.00 20.00 C ATOM 48 C ALA A 4 23.522 1.947 0.485 1.00 20.00 C ATOM 49 O ALA A 4 23.434 1.157 1.423 1.00 20.00 O ATOM 50 CB ALA A 4 21.902 3.879 0.166 1.00 20.00 C ATOM 0 H ALA A 4 23.966 4.870 -0.663 1.00 20.00 H new ATOM 0 HA ALA A 4 23.293 3.619 1.782 1.00 20.00 H new ATOM 0 HB1 ALA A 4 21.120 3.288 0.643 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.742 4.935 0.383 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.869 3.721 -0.912 1.00 20.00 H new ATOM 56 N GLN A 5 23.887 1.571 -0.748 1.00 20.00 N ATOM 57 CA GLN A 5 24.264 0.208 -1.114 1.00 20.00 C ATOM 58 C GLN A 5 25.609 -0.190 -0.484 1.00 20.00 C ATOM 59 O GLN A 5 25.712 -1.280 0.072 1.00 20.00 O ATOM 60 CB GLN A 5 24.259 0.093 -2.648 1.00 20.00 C ATOM 61 CG GLN A 5 24.160 -1.354 -3.158 1.00 20.00 C ATOM 62 CD GLN A 5 25.506 -1.921 -3.610 1.00 20.00 C ATOM 63 OE1 GLN A 5 26.447 -2.098 -2.858 1.00 20.00 O ATOM 64 NE2 GLN A 5 25.693 -2.170 -4.890 1.00 20.00 N ATOM 0 H GLN A 5 23.928 2.223 -1.532 1.00 20.00 H new ATOM 0 HA GLN A 5 23.538 -0.501 -0.715 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.421 0.667 -3.044 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.169 0.546 -3.041 1.00 20.00 H new ATOM 0 HG2 GLN A 5 23.753 -1.985 -2.368 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.458 -1.393 -3.991 1.00 20.00 H new ATOM 0 HE21 GLN A 5 24.930 -2.034 -5.553 1.00 20.00 H new ATOM 0 HE22 GLN A 5 26.601 -2.499 -5.218 1.00 20.00 H new ATOM 73 N TRP A 6 26.602 0.714 -0.481 1.00 20.00 N ATOM 74 CA TRP A 6 27.901 0.495 0.173 1.00 20.00 C ATOM 75 C TRP A 6 27.748 0.050 1.637 1.00 20.00 C ATOM 76 O TRP A 6 28.297 -0.983 2.024 1.00 20.00 O ATOM 77 CB TRP A 6 28.777 1.752 0.048 1.00 20.00 C ATOM 78 CG TRP A 6 30.196 1.587 0.503 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.193 1.039 -0.228 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.796 1.952 1.786 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.358 1.021 0.515 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.163 1.546 1.773 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.327 2.579 2.963 1.00 20.00 C ATOM 84 CZ2 TRP A 6 33.016 1.726 2.872 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.179 2.785 4.066 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.520 2.361 4.023 1.00 20.00 C ATOM 0 H TRP A 6 26.525 1.624 -0.936 1.00 20.00 H new ATOM 0 HA TRP A 6 28.401 -0.325 -0.343 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.781 2.071 -0.994 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.318 2.555 0.625 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.094 0.671 -1.239 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.251 0.664 0.174 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.299 2.905 3.018 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 34.039 1.382 2.834 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.800 3.272 4.952 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.166 2.523 4.873 1.00 20.00 H new ATOM 97 N LEU A 7 26.958 0.782 2.440 1.00 20.00 N ATOM 98 CA LEU A 7 26.638 0.381 3.815 1.00 20.00 C ATOM 99 C LEU A 7 25.868 -0.948 3.888 1.00 20.00 C ATOM 100 O LEU A 7 26.113 -1.733 4.803 1.00 20.00 O ATOM 101 CB LEU A 7 25.830 1.484 4.522 1.00 20.00 C ATOM 102 CG LEU A 7 26.608 2.780 4.816 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.629 3.819 5.371 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.730 2.571 5.842 1.00 20.00 C ATOM 0 H LEU A 7 26.527 1.661 2.155 1.00 20.00 H new ATOM 0 HA LEU A 7 27.591 0.233 4.323 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.965 1.730 3.906 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.449 1.087 5.463 1.00 20.00 H new ATOM 0 HG LEU A 7 27.066 3.112 3.884 1.00 20.00 H new ATOM 0 HD11 LEU A 7 26.163 4.745 5.585 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.848 4.013 4.635 1.00 20.00 H new ATOM 0 HD13 LEU A 7 25.178 3.440 6.288 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.247 3.515 6.013 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.304 2.215 6.780 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.437 1.834 5.462 1.00 20.00 H new ATOM 116 N LYS A 8 24.965 -1.217 2.934 1.00 20.00 N ATOM 117 CA LYS A 8 24.114 -2.417 2.901 1.00 20.00 C ATOM 118 C LYS A 8 24.905 -3.728 2.838 1.00 20.00 C ATOM 119 O LYS A 8 24.495 -4.705 3.458 1.00 20.00 O ATOM 120 CB LYS A 8 23.121 -2.293 1.733 1.00 20.00 C ATOM 121 CG LYS A 8 21.843 -3.113 1.954 1.00 20.00 C ATOM 122 CD LYS A 8 20.672 -2.502 1.166 1.00 20.00 C ATOM 123 CE LYS A 8 19.340 -3.174 1.517 1.00 20.00 C ATOM 124 NZ LYS A 8 18.907 -2.841 2.896 1.00 20.00 N ATOM 0 H LYS A 8 24.802 -0.592 2.145 1.00 20.00 H new ATOM 0 HA LYS A 8 23.570 -2.466 3.844 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.856 -1.245 1.596 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.605 -2.622 0.813 1.00 20.00 H new ATOM 0 HG2 LYS A 8 22.005 -4.143 1.637 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.600 -3.141 3.016 1.00 20.00 H new ATOM 0 HD2 LYS A 8 20.608 -1.435 1.378 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.860 -2.604 0.097 1.00 20.00 H new ATOM 0 HE2 LYS A 8 18.574 -2.858 0.808 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.440 -4.255 1.417 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 17.920 -3.138 3.031 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 19.514 -3.336 3.580 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.983 -1.815 3.045 1.00 20.00 H new ATOM 138 N ASP A 9 26.060 -3.718 2.169 1.00 20.00 N ATOM 139 CA ASP A 9 27.016 -4.835 2.120 1.00 20.00 C ATOM 140 C ASP A 9 27.972 -4.882 3.338 1.00 20.00 C ATOM 141 O ASP A 9 28.850 -5.741 3.403 1.00 20.00 O ATOM 142 CB ASP A 9 27.781 -4.778 0.782 1.00 20.00 C ATOM 143 CG ASP A 9 27.048 -5.489 -0.364 1.00 20.00 C ATOM 144 OD1 ASP A 9 25.798 -5.430 -0.403 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.761 -6.093 -1.196 1.00 20.00 O ATOM 0 H ASP A 9 26.368 -2.910 1.629 1.00 20.00 H new ATOM 0 HA ASP A 9 26.453 -5.766 2.178 1.00 20.00 H new ATOM 0 HB2 ASP A 9 27.945 -3.736 0.509 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.764 -5.231 0.913 1.00 20.00 H new ATOM 150 N GLY A 10 27.805 -3.990 4.326 1.00 20.00 N ATOM 151 CA GLY A 10 28.643 -3.921 5.526 1.00 20.00 C ATOM 152 C GLY A 10 29.758 -2.872 5.449 1.00 20.00 C ATOM 153 O GLY A 10 30.701 -2.942 6.244 1.00 20.00 O ATOM 0 H GLY A 10 27.069 -3.284 4.310 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.010 -3.701 6.386 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.090 -4.899 5.701 1.00 20.00 H new ATOM 157 N GLY A 11 29.668 -1.927 4.503 1.00 20.00 N ATOM 158 CA GLY A 11 30.557 -0.779 4.322 1.00 20.00 C ATOM 159 C GLY A 11 32.027 -1.174 4.139 1.00 20.00 C ATOM 160 O GLY A 11 32.374 -1.703 3.083 1.00 20.00 O ATOM 0 H GLY A 11 28.926 -1.948 3.803 1.00 20.00 H new ATOM 0 HA2 GLY A 11 30.230 -0.209 3.453 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.470 -0.121 5.186 1.00 20.00 H new ATOM 164 N PRO A 12 32.909 -0.960 5.138 1.00 20.00 N ATOM 165 CA PRO A 12 34.288 -1.449 5.089 1.00 20.00 C ATOM 166 C PRO A 12 34.393 -2.965 4.861 1.00 20.00 C ATOM 167 O PRO A 12 35.349 -3.421 4.236 1.00 20.00 O ATOM 168 CB PRO A 12 34.919 -1.054 6.430 1.00 20.00 C ATOM 169 CG PRO A 12 34.061 0.113 6.909 1.00 20.00 C ATOM 170 CD PRO A 12 32.673 -0.244 6.384 1.00 20.00 C ATOM 0 HA PRO A 12 34.806 -1.006 4.238 1.00 20.00 H new ATOM 0 HB2 PRO A 12 34.900 -1.881 7.139 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.962 -0.760 6.310 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.071 0.202 7.995 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.412 1.064 6.508 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.129 -0.863 7.097 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.073 0.651 6.217 1.00 20.00 H new ATOM 178 N SER A 13 33.400 -3.737 5.327 1.00 20.00 N ATOM 179 CA SER A 13 33.363 -5.206 5.249 1.00 20.00 C ATOM 180 C SER A 13 33.476 -5.719 3.810 1.00 20.00 C ATOM 181 O SER A 13 34.115 -6.738 3.566 1.00 20.00 O ATOM 182 CB SER A 13 32.068 -5.761 5.862 1.00 20.00 C ATOM 183 OG SER A 13 31.765 -5.144 7.099 1.00 20.00 O ATOM 0 H SER A 13 32.576 -3.345 5.782 1.00 20.00 H new ATOM 0 HA SER A 13 34.226 -5.557 5.815 1.00 20.00 H new ATOM 0 HB2 SER A 13 31.242 -5.607 5.167 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.167 -6.837 6.007 1.00 20.00 H new ATOM 0 HG SER A 13 31.118 -4.423 6.955 1.00 20.00 H new ATOM 189 N SER A 14 32.879 -4.994 2.858 1.00 20.00 N ATOM 190 CA SER A 14 32.886 -5.287 1.424 1.00 20.00 C ATOM 191 C SER A 14 34.243 -5.021 0.758 1.00 20.00 C ATOM 192 O SER A 14 34.446 -5.439 -0.379 1.00 20.00 O ATOM 193 CB SER A 14 31.816 -4.436 0.706 1.00 20.00 C ATOM 194 OG SER A 14 30.891 -3.843 1.603 1.00 20.00 O ATOM 0 H SER A 14 32.354 -4.148 3.078 1.00 20.00 H new ATOM 0 HA SER A 14 32.671 -6.352 1.331 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.308 -3.653 0.129 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.276 -5.063 -0.003 1.00 20.00 H new ATOM 0 HG SER A 14 31.286 -3.036 1.995 1.00 20.00 H new ATOM 200 N GLY A 15 35.151 -4.276 1.409 1.00 20.00 N ATOM 201 CA GLY A 15 36.463 -3.884 0.875 1.00 20.00 C ATOM 202 C GLY A 15 36.435 -2.953 -0.351 1.00 20.00 C ATOM 203 O GLY A 15 37.488 -2.644 -0.905 1.00 20.00 O ATOM 0 H GLY A 15 34.986 -3.920 2.350 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.025 -3.392 1.669 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.011 -4.788 0.609 1.00 20.00 H new ATOM 207 N ARG A 16 35.251 -2.504 -0.786 1.00 20.00 N ATOM 208 CA ARG A 16 35.042 -1.618 -1.938 1.00 20.00 C ATOM 209 C ARG A 16 35.332 -0.155 -1.555 1.00 20.00 C ATOM 210 O ARG A 16 34.838 0.279 -0.511 1.00 20.00 O ATOM 211 CB ARG A 16 33.598 -1.814 -2.432 1.00 20.00 C ATOM 212 CG ARG A 16 33.132 -0.797 -3.487 1.00 20.00 C ATOM 213 CD ARG A 16 31.811 -1.258 -4.119 1.00 20.00 C ATOM 214 NE ARG A 16 30.942 -0.123 -4.480 1.00 20.00 N ATOM 215 CZ ARG A 16 29.614 -0.140 -4.553 1.00 20.00 C ATOM 216 NH1 ARG A 16 28.921 -1.246 -4.397 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.954 0.972 -4.775 1.00 20.00 N ATOM 0 H ARG A 16 34.377 -2.758 -0.326 1.00 20.00 H new ATOM 0 HA ARG A 16 35.731 -1.867 -2.745 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.505 -2.817 -2.849 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.926 -1.761 -1.575 1.00 20.00 H new ATOM 0 HG2 ARG A 16 33.001 0.182 -3.026 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.894 -0.687 -4.259 1.00 20.00 H new ATOM 0 HD2 ARG A 16 32.023 -1.849 -5.010 1.00 20.00 H new ATOM 0 HD3 ARG A 16 31.284 -1.910 -3.422 1.00 20.00 H new ATOM 0 HE ARG A 16 31.404 0.761 -4.695 1.00 20.00 H new ATOM 0 HH11 ARG A 16 29.401 -2.127 -4.214 1.00 20.00 H new ATOM 0 HH12 ARG A 16 27.903 -1.223 -4.459 1.00 20.00 H new ATOM 0 HH21 ARG A 16 29.459 1.850 -4.892 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.936 0.958 -4.831 1.00 20.00 H new ATOM 231 N PRO A 17 36.050 0.623 -2.395 1.00 20.00 N ATOM 232 CA PRO A 17 36.278 2.056 -2.197 1.00 20.00 C ATOM 233 C PRO A 17 35.008 2.832 -1.783 1.00 20.00 C ATOM 234 O PRO A 17 34.022 2.797 -2.524 1.00 20.00 O ATOM 235 CB PRO A 17 36.850 2.569 -3.524 1.00 20.00 C ATOM 236 CG PRO A 17 37.609 1.358 -4.058 1.00 20.00 C ATOM 237 CD PRO A 17 36.744 0.183 -3.602 1.00 20.00 C ATOM 0 HA PRO A 17 36.964 2.217 -1.366 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.063 2.886 -4.208 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.508 3.425 -3.376 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.708 1.390 -5.143 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.617 1.300 -3.648 1.00 20.00 H new ATOM 0 HD2 PRO A 17 36.032 -0.099 -4.378 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.358 -0.695 -3.399 1.00 20.00 H new ATOM 245 N PRO A 18 34.998 3.515 -0.617 1.00 20.00 N ATOM 246 CA PRO A 18 33.866 4.330 -0.184 1.00 20.00 C ATOM 247 C PRO A 18 33.687 5.544 -1.112 1.00 20.00 C ATOM 248 O PRO A 18 34.640 6.307 -1.285 1.00 20.00 O ATOM 249 CB PRO A 18 34.180 4.768 1.251 1.00 20.00 C ATOM 250 CG PRO A 18 35.701 4.675 1.349 1.00 20.00 C ATOM 251 CD PRO A 18 36.059 3.550 0.381 1.00 20.00 C ATOM 0 HA PRO A 18 32.931 3.771 -0.224 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.830 5.782 1.443 1.00 20.00 H new ATOM 0 HB3 PRO A 18 33.694 4.120 1.980 1.00 20.00 H new ATOM 0 HG2 PRO A 18 36.178 5.613 1.066 1.00 20.00 H new ATOM 0 HG3 PRO A 18 36.023 4.447 2.365 1.00 20.00 H new ATOM 0 HD2 PRO A 18 37.027 3.733 -0.087 1.00 20.00 H new ATOM 0 HD3 PRO A 18 36.133 2.596 0.904 1.00 20.00 H new ATOM 259 N PRO A 19 32.498 5.752 -1.713 1.00 20.00 N ATOM 260 CA PRO A 19 32.233 6.949 -2.503 1.00 20.00 C ATOM 261 C PRO A 19 32.043 8.176 -1.593 1.00 20.00 C ATOM 262 O PRO A 19 31.660 8.044 -0.429 1.00 20.00 O ATOM 263 CB PRO A 19 30.978 6.608 -3.313 1.00 20.00 C ATOM 264 CG PRO A 19 30.220 5.609 -2.438 1.00 20.00 C ATOM 265 CD PRO A 19 31.310 4.912 -1.621 1.00 20.00 C ATOM 0 HA PRO A 19 33.060 7.217 -3.160 1.00 20.00 H new ATOM 0 HB2 PRO A 19 30.379 7.497 -3.511 1.00 20.00 H new ATOM 0 HB3 PRO A 19 31.235 6.175 -4.280 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.501 6.113 -1.792 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.660 4.896 -3.043 1.00 20.00 H new ATOM 0 HD2 PRO A 19 31.000 4.792 -0.583 1.00 20.00 H new ATOM 0 HD3 PRO A 19 31.509 3.914 -2.012 1.00 20.00 H new