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= -0.0614 K(o=-0.061,f=-2.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 103:sc= 1.27 USER MOD Single : A 14 SER OG : rot 94:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.109 5.783 -3.987 1.00 20.00 N ATOM 16 CA ALA A 2 26.067 4.679 -3.839 1.00 20.00 C ATOM 17 C ALA A 2 26.450 4.357 -2.377 1.00 20.00 C ATOM 18 O ALA A 2 26.684 3.191 -2.047 1.00 20.00 O ATOM 19 CB ALA A 2 27.309 5.011 -4.676 1.00 20.00 C ATOM 0 HA ALA A 2 25.582 3.771 -4.197 1.00 20.00 H new ATOM 0 HB1 ALA A 2 28.037 4.205 -4.583 1.00 20.00 H new ATOM 0 HB2 ALA A 2 27.024 5.123 -5.722 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.750 5.941 -4.319 1.00 20.00 H new ATOM 25 N TYR A 3 26.483 5.369 -1.495 1.00 20.00 N ATOM 26 CA TYR A 3 26.810 5.214 -0.072 1.00 20.00 C ATOM 27 C TYR A 3 25.778 4.347 0.673 1.00 20.00 C ATOM 28 O TYR A 3 26.149 3.539 1.527 1.00 20.00 O ATOM 29 CB TYR A 3 26.957 6.598 0.594 1.00 20.00 C ATOM 30 CG TYR A 3 27.981 6.625 1.719 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.773 5.881 2.898 1.00 20.00 C ATOM 32 CD2 TYR A 3 29.175 7.361 1.569 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.779 5.807 3.879 1.00 20.00 C ATOM 34 CE2 TYR A 3 30.186 7.289 2.544 1.00 20.00 C ATOM 35 CZ TYR A 3 29.999 6.490 3.692 1.00 20.00 C ATOM 36 OH TYR A 3 30.990 6.363 4.614 1.00 20.00 O ATOM 0 H TYR A 3 26.279 6.333 -1.757 1.00 20.00 H new ATOM 0 HA TYR A 3 27.763 4.689 -0.008 1.00 20.00 H new ATOM 0 HB2 TYR A 3 27.242 7.328 -0.163 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.989 6.908 0.987 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.836 5.365 3.049 1.00 20.00 H new ATOM 0 HD2 TYR A 3 29.314 7.985 0.698 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.617 5.227 4.776 1.00 20.00 H new ATOM 0 HE2 TYR A 3 31.103 7.844 2.414 1.00 20.00 H new ATOM 0 HH TYR A 3 31.765 6.896 4.337 1.00 20.00 H new ATOM 46 N ALA A 4 24.490 4.463 0.317 1.00 20.00 N ATOM 47 CA ALA A 4 23.431 3.628 0.880 1.00 20.00 C ATOM 48 C ALA A 4 23.728 2.141 0.630 1.00 20.00 C ATOM 49 O ALA A 4 23.700 1.337 1.563 1.00 20.00 O ATOM 50 CB ALA A 4 22.081 4.061 0.290 1.00 20.00 C ATOM 0 H ALA A 4 24.158 5.140 -0.370 1.00 20.00 H new ATOM 0 HA ALA A 4 23.386 3.760 1.961 1.00 20.00 H new ATOM 0 HB1 ALA A 4 21.287 3.442 0.706 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.894 5.106 0.538 1.00 20.00 H new ATOM 0 HB3 ALA A 4 22.103 3.943 -0.793 1.00 20.00 H new ATOM 56 N GLN A 5 24.088 1.794 -0.614 1.00 20.00 N ATOM 57 CA GLN A 5 24.486 0.434 -0.973 1.00 20.00 C ATOM 58 C GLN A 5 25.813 0.016 -0.313 1.00 20.00 C ATOM 59 O GLN A 5 25.922 -1.121 0.141 1.00 20.00 O ATOM 60 CB GLN A 5 24.544 0.288 -2.503 1.00 20.00 C ATOM 61 CG GLN A 5 24.215 -1.147 -2.953 1.00 20.00 C ATOM 62 CD GLN A 5 22.709 -1.432 -2.998 1.00 20.00 C ATOM 63 OE1 GLN A 5 21.953 -1.146 -2.081 1.00 20.00 O ATOM 64 NE2 GLN A 5 22.215 -2.012 -4.076 1.00 20.00 N ATOM 0 H GLN A 5 24.110 2.450 -1.395 1.00 20.00 H new ATOM 0 HA GLN A 5 23.728 -0.247 -0.586 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.841 0.983 -2.961 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.538 0.561 -2.857 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.641 -1.318 -3.942 1.00 20.00 H new ATOM 0 HG3 GLN A 5 24.692 -1.853 -2.274 1.00 20.00 H new ATOM 0 HE21 GLN A 5 22.831 -2.258 -4.851 1.00 20.00 H new ATOM 0 HE22 GLN A 5 21.217 -2.215 -4.134 1.00 20.00 H new ATOM 73 N TRP A 6 26.796 0.930 -0.214 1.00 20.00 N ATOM 74 CA TRP A 6 28.066 0.696 0.492 1.00 20.00 C ATOM 75 C TRP A 6 27.821 0.186 1.917 1.00 20.00 C ATOM 76 O TRP A 6 28.339 -0.865 2.288 1.00 20.00 O ATOM 77 CB TRP A 6 28.947 1.963 0.477 1.00 20.00 C ATOM 78 CG TRP A 6 30.349 1.784 0.986 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.437 1.542 0.221 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.859 1.890 2.354 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.539 1.331 1.021 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.253 1.579 2.344 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.299 2.255 3.598 1.00 20.00 C ATOM 84 CZ2 TRP A 6 33.045 1.610 3.502 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.087 2.312 4.764 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.456 1.994 4.718 1.00 20.00 C ATOM 0 H TRP A 6 26.729 1.860 -0.627 1.00 20.00 H new ATOM 0 HA TRP A 6 28.611 -0.085 -0.039 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.996 2.338 -0.545 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.458 2.731 1.075 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.442 1.518 -0.859 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.450 1.029 0.676 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.248 2.495 3.656 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 34.091 1.343 3.459 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.636 2.602 5.701 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.054 2.045 5.616 1.00 20.00 H new ATOM 97 N LEU A 7 26.981 0.885 2.694 1.00 20.00 N ATOM 98 CA LEU A 7 26.567 0.430 4.025 1.00 20.00 C ATOM 99 C LEU A 7 25.816 -0.911 3.972 1.00 20.00 C ATOM 100 O LEU A 7 26.128 -1.803 4.760 1.00 20.00 O ATOM 101 CB LEU A 7 25.721 1.518 4.710 1.00 20.00 C ATOM 102 CG LEU A 7 26.516 2.788 5.075 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.553 3.910 5.468 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.483 2.549 6.241 1.00 20.00 C ATOM 0 H LEU A 7 26.572 1.778 2.417 1.00 20.00 H new ATOM 0 HA LEU A 7 27.466 0.257 4.616 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.898 1.793 4.051 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.279 1.104 5.617 1.00 20.00 H new ATOM 0 HG LEU A 7 27.096 3.065 4.195 1.00 20.00 H new ATOM 0 HD11 LEU A 7 26.121 4.804 5.725 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.889 4.129 4.632 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.961 3.597 6.328 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.021 3.471 6.462 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.921 2.236 7.121 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.195 1.770 5.969 1.00 20.00 H new ATOM 116 N LYS A 8 24.864 -1.074 3.038 1.00 20.00 N ATOM 117 CA LYS A 8 24.048 -2.293 2.883 1.00 20.00 C ATOM 118 C LYS A 8 24.868 -3.577 2.706 1.00 20.00 C ATOM 119 O LYS A 8 24.506 -4.599 3.282 1.00 20.00 O ATOM 120 CB LYS A 8 23.058 -2.124 1.717 1.00 20.00 C ATOM 121 CG LYS A 8 21.611 -2.362 2.163 1.00 20.00 C ATOM 122 CD LYS A 8 20.668 -2.282 0.958 1.00 20.00 C ATOM 123 CE LYS A 8 19.227 -2.047 1.415 1.00 20.00 C ATOM 124 NZ LYS A 8 18.287 -2.147 0.276 1.00 20.00 N ATOM 0 H LYS A 8 24.635 -0.350 2.357 1.00 20.00 H new ATOM 0 HA LYS A 8 23.505 -2.414 3.821 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.151 -1.120 1.303 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.312 -2.822 0.919 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.525 -3.339 2.638 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.325 -1.619 2.908 1.00 20.00 H new ATOM 0 HD2 LYS A 8 20.982 -1.474 0.297 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.726 -3.206 0.382 1.00 20.00 H new ATOM 0 HE2 LYS A 8 18.959 -2.779 2.177 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.143 -1.062 1.875 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 17.316 -1.984 0.612 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 18.531 -1.432 -0.439 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.353 -3.095 -0.146 1.00 20.00 H new ATOM 138 N ASP A 9 25.977 -3.523 1.961 1.00 20.00 N ATOM 139 CA ASP A 9 26.927 -4.638 1.796 1.00 20.00 C ATOM 140 C ASP A 9 27.820 -4.904 3.032 1.00 20.00 C ATOM 141 O ASP A 9 28.715 -5.748 2.983 1.00 20.00 O ATOM 142 CB ASP A 9 27.773 -4.397 0.534 1.00 20.00 C ATOM 143 CG ASP A 9 27.013 -4.728 -0.750 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.544 -5.885 -0.871 1.00 20.00 O ATOM 145 OD2 ASP A 9 26.952 -3.849 -1.631 1.00 20.00 O ATOM 0 H ASP A 9 26.249 -2.687 1.443 1.00 20.00 H new ATOM 0 HA ASP A 9 26.335 -5.547 1.686 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.090 -3.355 0.506 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.677 -5.004 0.585 1.00 20.00 H new ATOM 150 N GLY A 10 27.595 -4.212 4.158 1.00 20.00 N ATOM 151 CA GLY A 10 28.406 -4.349 5.369 1.00 20.00 C ATOM 152 C GLY A 10 29.587 -3.375 5.409 1.00 20.00 C ATOM 153 O GLY A 10 30.571 -3.642 6.108 1.00 20.00 O ATOM 0 H GLY A 10 26.837 -3.536 4.251 1.00 20.00 H new ATOM 0 HA2 GLY A 10 27.776 -4.184 6.243 1.00 20.00 H new ATOM 0 HA3 GLY A 10 28.781 -5.370 5.435 1.00 20.00 H new ATOM 157 N GLY A 11 29.509 -2.275 4.646 1.00 20.00 N ATOM 158 CA GLY A 11 30.495 -1.202 4.571 1.00 20.00 C ATOM 159 C GLY A 11 31.897 -1.716 4.224 1.00 20.00 C ATOM 160 O GLY A 11 32.080 -2.234 3.113 1.00 20.00 O ATOM 0 H GLY A 11 28.711 -2.107 4.034 1.00 20.00 H new ATOM 0 HA2 GLY A 11 30.181 -0.477 3.820 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.530 -0.678 5.526 1.00 20.00 H new ATOM 164 N PRO A 12 32.877 -1.626 5.151 1.00 20.00 N ATOM 165 CA PRO A 12 34.228 -2.153 4.952 1.00 20.00 C ATOM 166 C PRO A 12 34.272 -3.637 4.573 1.00 20.00 C ATOM 167 O PRO A 12 35.187 -4.043 3.861 1.00 20.00 O ATOM 168 CB PRO A 12 34.971 -1.927 6.275 1.00 20.00 C ATOM 169 CG PRO A 12 34.199 -0.798 6.948 1.00 20.00 C ATOM 170 CD PRO A 12 32.768 -1.038 6.481 1.00 20.00 C ATOM 0 HA PRO A 12 34.688 -1.636 4.110 1.00 20.00 H new ATOM 0 HB2 PRO A 12 34.975 -2.828 6.889 1.00 20.00 H new ATOM 0 HB3 PRO A 12 36.012 -1.652 6.105 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.282 -0.843 8.034 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.565 0.181 6.640 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.241 -1.707 7.162 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.205 -0.105 6.451 1.00 20.00 H new ATOM 178 N SER A 13 33.275 -4.431 4.998 1.00 20.00 N ATOM 179 CA SER A 13 33.170 -5.878 4.740 1.00 20.00 C ATOM 180 C SER A 13 33.300 -6.211 3.251 1.00 20.00 C ATOM 181 O SER A 13 33.924 -7.198 2.872 1.00 20.00 O ATOM 182 CB SER A 13 31.822 -6.420 5.243 1.00 20.00 C ATOM 183 OG SER A 13 31.547 -5.987 6.562 1.00 20.00 O ATOM 0 H SER A 13 32.495 -4.072 5.548 1.00 20.00 H new ATOM 0 HA SER A 13 33.993 -6.349 5.277 1.00 20.00 H new ATOM 0 HB2 SER A 13 31.025 -6.090 4.577 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.832 -7.509 5.212 1.00 20.00 H new ATOM 0 HG SER A 13 30.893 -5.258 6.537 1.00 20.00 H new ATOM 189 N SER A 14 32.724 -5.344 2.417 1.00 20.00 N ATOM 190 CA SER A 14 32.726 -5.382 0.959 1.00 20.00 C ATOM 191 C SER A 14 34.089 -5.088 0.314 1.00 20.00 C ATOM 192 O SER A 14 34.284 -5.408 -0.855 1.00 20.00 O ATOM 193 CB SER A 14 31.756 -4.314 0.425 1.00 20.00 C ATOM 194 OG SER A 14 30.887 -3.732 1.384 1.00 20.00 O ATOM 0 H SER A 14 32.207 -4.539 2.772 1.00 20.00 H new ATOM 0 HA SER A 14 32.441 -6.401 0.699 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.340 -3.519 -0.037 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.149 -4.762 -0.362 1.00 20.00 H new ATOM 0 HG SER A 14 31.290 -2.911 1.735 1.00 20.00 H new ATOM 200 N GLY A 15 34.986 -4.374 1.006 1.00 20.00 N ATOM 201 CA GLY A 15 36.265 -3.875 0.484 1.00 20.00 C ATOM 202 C GLY A 15 36.196 -2.800 -0.620 1.00 20.00 C ATOM 203 O GLY A 15 37.237 -2.254 -0.980 1.00 20.00 O ATOM 0 H GLY A 15 34.835 -4.118 1.982 1.00 20.00 H new ATOM 0 HA2 GLY A 15 36.836 -3.468 1.318 1.00 20.00 H new ATOM 0 HA3 GLY A 15 36.828 -4.724 0.096 1.00 20.00 H new ATOM 207 N ARG A 16 35.009 -2.460 -1.153 1.00 20.00 N ATOM 208 CA ARG A 16 34.826 -1.371 -2.132 1.00 20.00 C ATOM 209 C ARG A 16 35.170 0.002 -1.514 1.00 20.00 C ATOM 210 O ARG A 16 34.665 0.306 -0.428 1.00 20.00 O ATOM 211 CB ARG A 16 33.410 -1.355 -2.762 1.00 20.00 C ATOM 212 CG ARG A 16 32.237 -1.663 -1.809 1.00 20.00 C ATOM 213 CD ARG A 16 30.944 -0.872 -2.067 1.00 20.00 C ATOM 214 NE ARG A 16 29.794 -1.671 -2.533 1.00 20.00 N ATOM 215 CZ ARG A 16 28.644 -1.163 -2.967 1.00 20.00 C ATOM 216 NH1 ARG A 16 28.468 0.130 -3.120 1.00 20.00 N ATOM 217 NH2 ARG A 16 27.621 -1.923 -3.245 1.00 20.00 N ATOM 0 H ARG A 16 34.140 -2.938 -0.914 1.00 20.00 H new ATOM 0 HA ARG A 16 35.526 -1.570 -2.943 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.243 -0.373 -3.205 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.389 -2.079 -3.576 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.010 -2.727 -1.874 1.00 20.00 H new ATOM 0 HG3 ARG A 16 32.562 -1.469 -0.787 1.00 20.00 H new ATOM 0 HD2 ARG A 16 30.661 -0.362 -1.146 1.00 20.00 H new ATOM 0 HD3 ARG A 16 31.152 -0.100 -2.808 1.00 20.00 H new ATOM 0 HE ARG A 16 29.888 -2.687 -2.521 1.00 20.00 H new ATOM 0 HH11 ARG A 16 29.226 0.777 -2.904 1.00 20.00 H new ATOM 0 HH12 ARG A 16 27.573 0.487 -3.455 1.00 20.00 H new ATOM 0 HH21 ARG A 16 27.691 -2.934 -3.131 1.00 20.00 H new ATOM 0 HH22 ARG A 16 26.751 -1.506 -3.576 1.00 20.00 H new ATOM 231 N PRO A 17 35.970 0.858 -2.189 1.00 20.00 N ATOM 232 CA PRO A 17 36.212 2.240 -1.769 1.00 20.00 C ATOM 233 C PRO A 17 34.900 3.005 -1.484 1.00 20.00 C ATOM 234 O PRO A 17 34.017 3.011 -2.347 1.00 20.00 O ATOM 235 CB PRO A 17 37.004 2.893 -2.911 1.00 20.00 C ATOM 236 CG PRO A 17 37.717 1.715 -3.568 1.00 20.00 C ATOM 237 CD PRO A 17 36.710 0.577 -3.413 1.00 20.00 C ATOM 0 HA PRO A 17 36.765 2.266 -0.830 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.347 3.407 -3.613 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.712 3.633 -2.537 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.944 1.913 -4.615 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.662 1.488 -3.074 1.00 20.00 H new ATOM 0 HD2 PRO A 17 36.040 0.529 -4.272 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.217 -0.386 -3.350 1.00 20.00 H new ATOM 245 N PRO A 18 34.731 3.633 -0.302 1.00 20.00 N ATOM 246 CA PRO A 18 33.549 4.441 -0.012 1.00 20.00 C ATOM 247 C PRO A 18 33.467 5.670 -0.932 1.00 20.00 C ATOM 248 O PRO A 18 34.489 6.317 -1.171 1.00 20.00 O ATOM 249 CB PRO A 18 33.647 4.841 1.464 1.00 20.00 C ATOM 250 CG PRO A 18 35.127 4.672 1.803 1.00 20.00 C ATOM 251 CD PRO A 18 35.605 3.572 0.858 1.00 20.00 C ATOM 0 HA PRO A 18 32.636 3.876 -0.197 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.318 5.868 1.621 1.00 20.00 H new ATOM 0 HB3 PRO A 18 33.020 4.206 2.091 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.679 5.599 1.647 1.00 20.00 H new ATOM 0 HG3 PRO A 18 35.267 4.389 2.846 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.645 3.728 0.572 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.550 2.595 1.337 1.00 20.00 H new ATOM 259 N PRO A 19 32.269 6.019 -1.441 1.00 20.00 N ATOM 260 CA PRO A 19 32.085 7.219 -2.247 1.00 20.00 C ATOM 261 C PRO A 19 32.147 8.479 -1.370 1.00 20.00 C ATOM 262 O PRO A 19 31.792 8.445 -0.190 1.00 20.00 O ATOM 263 CB PRO A 19 30.722 7.038 -2.922 1.00 20.00 C ATOM 264 CG PRO A 19 29.937 6.185 -1.927 1.00 20.00 C ATOM 265 CD PRO A 19 31.000 5.335 -1.235 1.00 20.00 C ATOM 0 HA PRO A 19 32.871 7.351 -2.990 1.00 20.00 H new ATOM 0 HB2 PRO A 19 30.233 7.996 -3.101 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.816 6.542 -3.888 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.396 6.805 -1.212 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.198 5.563 -2.433 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.783 5.231 -0.172 1.00 20.00 H new ATOM 0 HD3 PRO A 19 31.028 4.330 -1.655 1.00 20.00 H new