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=-0.00399 K(o=-0.004,f=-0.75) USER MOD Single : A 8 LYS NZ :NH3+ -173:sc= 1.19 (180deg=1.05) USER MOD Single : A 13 SER OG : rot 91:sc= 0.0202 USER MOD Single : A 14 SER OG : rot 95:sc= 0.408 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 24.932 5.807 -4.278 1.00 20.00 N ATOM 16 CA ALA A 2 25.106 4.377 -3.934 1.00 20.00 C ATOM 17 C ALA A 2 25.403 4.041 -2.443 1.00 20.00 C ATOM 18 O ALA A 2 25.625 2.878 -2.095 1.00 20.00 O ATOM 19 CB ALA A 2 26.144 3.763 -4.889 1.00 20.00 C ATOM 0 HA ALA A 2 24.127 3.918 -4.071 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.282 2.709 -4.647 1.00 20.00 H new ATOM 0 HB2 ALA A 2 25.793 3.856 -5.917 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.093 4.288 -4.781 1.00 20.00 H new ATOM 25 N TYR A 3 25.378 5.035 -1.545 1.00 20.00 N ATOM 26 CA TYR A 3 25.804 4.937 -0.145 1.00 20.00 C ATOM 27 C TYR A 3 24.995 3.919 0.677 1.00 20.00 C ATOM 28 O TYR A 3 25.570 3.141 1.437 1.00 20.00 O ATOM 29 CB TYR A 3 25.735 6.338 0.480 1.00 20.00 C ATOM 30 CG TYR A 3 26.356 6.430 1.860 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.754 6.329 2.007 1.00 20.00 C ATOM 32 CD2 TYR A 3 25.541 6.619 2.994 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.337 6.368 3.288 1.00 20.00 C ATOM 34 CE2 TYR A 3 26.123 6.694 4.272 1.00 20.00 C ATOM 35 CZ TYR A 3 27.516 6.537 4.426 1.00 20.00 C ATOM 36 OH TYR A 3 28.048 6.516 5.678 1.00 20.00 O ATOM 0 H TYR A 3 25.046 5.969 -1.786 1.00 20.00 H new ATOM 0 HA TYR A 3 26.827 4.560 -0.129 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.237 7.044 -0.181 1.00 20.00 H new ATOM 0 HB3 TYR A 3 24.691 6.646 0.541 1.00 20.00 H new ATOM 0 HD1 TYR A 3 28.380 6.221 1.134 1.00 20.00 H new ATOM 0 HD2 TYR A 3 24.470 6.706 2.882 1.00 20.00 H new ATOM 0 HE1 TYR A 3 29.407 6.269 3.401 1.00 20.00 H new ATOM 0 HE2 TYR A 3 25.502 6.872 5.137 1.00 20.00 H new ATOM 0 HH TYR A 3 27.336 6.649 6.338 1.00 20.00 H new ATOM 46 N ALA A 4 23.670 3.874 0.488 1.00 20.00 N ATOM 47 CA ALA A 4 22.797 2.881 1.116 1.00 20.00 C ATOM 48 C ALA A 4 23.241 1.443 0.789 1.00 20.00 C ATOM 49 O ALA A 4 23.327 0.594 1.677 1.00 20.00 O ATOM 50 CB ALA A 4 21.355 3.140 0.659 1.00 20.00 C ATOM 0 H ALA A 4 23.172 4.533 -0.111 1.00 20.00 H new ATOM 0 HA ALA A 4 22.860 2.981 2.200 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.691 2.408 1.118 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.053 4.143 0.960 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.296 3.053 -0.426 1.00 20.00 H new ATOM 56 N GLN A 5 23.565 1.186 -0.485 1.00 20.00 N ATOM 57 CA GLN A 5 24.046 -0.112 -0.947 1.00 20.00 C ATOM 58 C GLN A 5 25.446 -0.420 -0.399 1.00 20.00 C ATOM 59 O GLN A 5 25.683 -1.534 0.057 1.00 20.00 O ATOM 60 CB GLN A 5 23.981 -0.171 -2.480 1.00 20.00 C ATOM 61 CG GLN A 5 23.775 -1.616 -2.966 1.00 20.00 C ATOM 62 CD GLN A 5 23.345 -1.694 -4.431 1.00 20.00 C ATOM 63 OE1 GLN A 5 22.665 -0.832 -4.965 1.00 20.00 O ATOM 64 NE2 GLN A 5 23.693 -2.753 -5.134 1.00 20.00 N ATOM 0 H GLN A 5 23.498 1.883 -1.227 1.00 20.00 H new ATOM 0 HA GLN A 5 23.396 -0.895 -0.556 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.165 0.457 -2.838 1.00 20.00 H new ATOM 0 HB3 GLN A 5 24.902 0.231 -2.903 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.702 -2.174 -2.834 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.021 -2.099 -2.345 1.00 20.00 H new ATOM 0 HE21 GLN A 5 24.261 -3.485 -4.707 1.00 20.00 H new ATOM 0 HE22 GLN A 5 23.394 -2.841 -6.105 1.00 20.00 H new ATOM 73 N TRP A 6 26.342 0.578 -0.359 1.00 20.00 N ATOM 74 CA TRP A 6 27.649 0.460 0.295 1.00 20.00 C ATOM 75 C TRP A 6 27.522 -0.009 1.754 1.00 20.00 C ATOM 76 O TRP A 6 28.138 -1.003 2.137 1.00 20.00 O ATOM 77 CB TRP A 6 28.417 1.785 0.176 1.00 20.00 C ATOM 78 CG TRP A 6 29.839 1.709 0.628 1.00 20.00 C ATOM 79 CD1 TRP A 6 30.854 1.189 -0.097 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.426 2.126 1.902 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.014 1.228 0.647 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.817 1.819 1.869 1.00 20.00 C ATOM 83 CE3 TRP A 6 29.934 2.726 3.083 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.685 2.111 2.927 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.794 3.008 4.165 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.168 2.714 4.084 1.00 20.00 C ATOM 0 H TRP A 6 26.177 1.492 -0.782 1.00 20.00 H new ATOM 0 HA TRP A 6 28.222 -0.312 -0.219 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.394 2.113 -0.863 1.00 20.00 H new ATOM 0 HB3 TRP A 6 27.901 2.546 0.762 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.770 0.803 -1.102 1.00 20.00 H new ATOM 0 HE1 TRP A 6 32.911 0.862 0.327 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.885 2.972 3.158 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.737 1.876 2.854 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.394 3.454 5.064 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.822 2.952 4.910 1.00 20.00 H new ATOM 97 N LEU A 7 26.672 0.644 2.558 1.00 20.00 N ATOM 98 CA LEU A 7 26.384 0.214 3.932 1.00 20.00 C ATOM 99 C LEU A 7 25.812 -1.215 3.991 1.00 20.00 C ATOM 100 O LEU A 7 26.242 -2.009 4.829 1.00 20.00 O ATOM 101 CB LEU A 7 25.425 1.210 4.604 1.00 20.00 C ATOM 102 CG LEU A 7 25.994 2.629 4.802 1.00 20.00 C ATOM 103 CD1 LEU A 7 24.848 3.552 5.220 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.089 2.684 5.871 1.00 20.00 C ATOM 0 H LEU A 7 26.166 1.483 2.275 1.00 20.00 H new ATOM 0 HA LEU A 7 27.328 0.199 4.476 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.518 1.279 4.004 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.135 0.812 5.576 1.00 20.00 H new ATOM 0 HG LEU A 7 26.444 2.943 3.860 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.229 4.563 5.366 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.085 3.561 4.441 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.412 3.191 6.151 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.452 3.707 5.967 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.682 2.352 6.826 1.00 20.00 H new ATOM 0 HD23 LEU A 7 27.913 2.032 5.582 1.00 20.00 H new ATOM 116 N LYS A 8 24.891 -1.569 3.080 1.00 20.00 N ATOM 117 CA LYS A 8 24.292 -2.912 2.959 1.00 20.00 C ATOM 118 C LYS A 8 25.283 -4.046 2.678 1.00 20.00 C ATOM 119 O LYS A 8 24.913 -5.197 2.918 1.00 20.00 O ATOM 120 CB LYS A 8 23.219 -2.902 1.855 1.00 20.00 C ATOM 121 CG LYS A 8 21.795 -2.702 2.384 1.00 20.00 C ATOM 122 CD LYS A 8 21.230 -3.900 3.168 1.00 20.00 C ATOM 123 CE LYS A 8 21.179 -5.189 2.330 1.00 20.00 C ATOM 124 NZ LYS A 8 22.302 -6.117 2.629 1.00 20.00 N ATOM 0 H LYS A 8 24.531 -0.912 2.387 1.00 20.00 H new ATOM 0 HA LYS A 8 23.866 -3.123 3.940 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.448 -2.108 1.145 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.265 -3.843 1.307 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.781 -1.823 3.029 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.135 -2.491 1.543 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.843 -4.071 4.053 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.226 -3.659 3.517 1.00 20.00 H new ATOM 0 HE2 LYS A 8 20.234 -5.699 2.514 1.00 20.00 H new ATOM 0 HE3 LYS A 8 21.200 -4.930 1.272 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 22.285 -6.910 1.956 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 23.205 -5.608 2.543 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 22.202 -6.482 3.598 1.00 20.00 H new ATOM 138 N ASP A 9 26.489 -3.735 2.199 1.00 20.00 N ATOM 139 CA ASP A 9 27.627 -4.639 2.001 1.00 20.00 C ATOM 140 C ASP A 9 28.614 -4.606 3.195 1.00 20.00 C ATOM 141 O ASP A 9 29.777 -4.984 3.059 1.00 20.00 O ATOM 142 CB ASP A 9 28.306 -4.284 0.658 1.00 20.00 C ATOM 143 CG ASP A 9 27.575 -4.857 -0.561 1.00 20.00 C ATOM 144 OD1 ASP A 9 27.504 -6.104 -0.625 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.172 -4.067 -1.448 1.00 20.00 O ATOM 0 H ASP A 9 26.713 -2.780 1.920 1.00 20.00 H new ATOM 0 HA ASP A 9 27.271 -5.668 1.957 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.362 -3.200 0.563 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.330 -4.657 0.667 1.00 20.00 H new ATOM 150 N GLY A 10 28.176 -4.145 4.378 1.00 20.00 N ATOM 151 CA GLY A 10 29.031 -4.010 5.562 1.00 20.00 C ATOM 152 C GLY A 10 29.950 -2.788 5.491 1.00 20.00 C ATOM 153 O GLY A 10 31.014 -2.779 6.107 1.00 20.00 O ATOM 0 H GLY A 10 27.211 -3.854 4.538 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.405 -3.937 6.451 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.637 -4.909 5.672 1.00 20.00 H new ATOM 157 N GLY A 11 29.572 -1.770 4.710 1.00 20.00 N ATOM 158 CA GLY A 11 30.385 -0.591 4.437 1.00 20.00 C ATOM 159 C GLY A 11 31.737 -0.977 3.822 1.00 20.00 C ATOM 160 O GLY A 11 31.761 -1.516 2.714 1.00 20.00 O ATOM 0 H GLY A 11 28.667 -1.748 4.240 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.850 0.073 3.758 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.548 -0.037 5.361 1.00 20.00 H new ATOM 164 N PRO A 12 32.873 -0.738 4.508 1.00 20.00 N ATOM 165 CA PRO A 12 34.187 -1.047 3.956 1.00 20.00 C ATOM 166 C PRO A 12 34.534 -2.549 4.004 1.00 20.00 C ATOM 167 O PRO A 12 35.515 -2.953 3.378 1.00 20.00 O ATOM 168 CB PRO A 12 35.158 -0.180 4.765 1.00 20.00 C ATOM 169 CG PRO A 12 34.492 -0.041 6.134 1.00 20.00 C ATOM 170 CD PRO A 12 32.995 -0.163 5.844 1.00 20.00 C ATOM 0 HA PRO A 12 34.235 -0.824 2.890 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.138 -0.650 4.846 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.309 0.792 4.296 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.828 -0.818 6.820 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.730 0.917 6.596 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.508 -0.797 6.584 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.511 0.812 5.891 1.00 20.00 H new ATOM 178 N SER A 13 33.745 -3.393 4.693 1.00 20.00 N ATOM 179 CA SER A 13 34.048 -4.822 4.878 1.00 20.00 C ATOM 180 C SER A 13 34.167 -5.621 3.574 1.00 20.00 C ATOM 181 O SER A 13 34.989 -6.530 3.509 1.00 20.00 O ATOM 182 CB SER A 13 32.999 -5.485 5.776 1.00 20.00 C ATOM 183 OG SER A 13 33.086 -4.977 7.092 1.00 20.00 O ATOM 0 H SER A 13 32.875 -3.101 5.139 1.00 20.00 H new ATOM 0 HA SER A 13 35.031 -4.842 5.349 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.002 -5.305 5.375 1.00 20.00 H new ATOM 0 HB3 SER A 13 33.149 -6.565 5.785 1.00 20.00 H new ATOM 0 HG SER A 13 32.495 -4.200 7.182 1.00 20.00 H new ATOM 189 N SER A 14 33.409 -5.272 2.527 1.00 20.00 N ATOM 190 CA SER A 14 33.505 -5.908 1.200 1.00 20.00 C ATOM 191 C SER A 14 34.688 -5.407 0.349 1.00 20.00 C ATOM 192 O SER A 14 34.738 -5.693 -0.846 1.00 20.00 O ATOM 193 CB SER A 14 32.176 -5.758 0.445 1.00 20.00 C ATOM 194 OG SER A 14 31.233 -6.651 1.001 1.00 20.00 O ATOM 0 H SER A 14 32.705 -4.535 2.574 1.00 20.00 H new ATOM 0 HA SER A 14 33.706 -6.964 1.378 1.00 20.00 H new ATOM 0 HB2 SER A 14 31.814 -4.733 0.519 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.318 -5.971 -0.615 1.00 20.00 H new ATOM 0 HG SER A 14 30.700 -6.184 1.678 1.00 20.00 H new ATOM 200 N GLY A 15 35.635 -4.645 0.919 1.00 20.00 N ATOM 201 CA GLY A 15 36.825 -4.173 0.200 1.00 20.00 C ATOM 202 C GLY A 15 36.544 -3.040 -0.794 1.00 20.00 C ATOM 203 O GLY A 15 37.357 -2.796 -1.684 1.00 20.00 O ATOM 0 H GLY A 15 35.596 -4.340 1.891 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.563 -3.831 0.925 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.269 -5.011 -0.336 1.00 20.00 H new ATOM 207 N ARG A 16 35.393 -2.363 -0.665 1.00 20.00 N ATOM 208 CA ARG A 16 34.895 -1.355 -1.607 1.00 20.00 C ATOM 209 C ARG A 16 34.972 0.046 -0.977 1.00 20.00 C ATOM 210 O ARG A 16 34.525 0.199 0.161 1.00 20.00 O ATOM 211 CB ARG A 16 33.465 -1.749 -2.035 1.00 20.00 C ATOM 212 CG ARG A 16 33.078 -1.139 -3.396 1.00 20.00 C ATOM 213 CD ARG A 16 32.249 -2.085 -4.274 1.00 20.00 C ATOM 214 NE ARG A 16 30.830 -2.180 -3.879 1.00 20.00 N ATOM 215 CZ ARG A 16 29.947 -3.041 -4.378 1.00 20.00 C ATOM 216 NH1 ARG A 16 30.298 -3.939 -5.271 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.693 -3.023 -3.991 1.00 20.00 N ATOM 0 H ARG A 16 34.764 -2.509 0.125 1.00 20.00 H new ATOM 0 HA ARG A 16 35.515 -1.319 -2.502 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.390 -2.835 -2.091 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.756 -1.419 -1.276 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.512 -0.223 -3.227 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.985 -0.860 -3.932 1.00 20.00 H new ATOM 0 HD2 ARG A 16 32.306 -1.747 -5.309 1.00 20.00 H new ATOM 0 HD3 ARG A 16 32.693 -3.080 -4.239 1.00 20.00 H new ATOM 0 HE ARG A 16 30.499 -1.532 -3.164 1.00 20.00 H new ATOM 0 HH11 ARG A 16 31.264 -3.986 -5.595 1.00 20.00 H new ATOM 0 HH12 ARG A 16 29.604 -4.589 -5.640 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.383 -2.342 -3.298 1.00 20.00 H new ATOM 0 HH22 ARG A 16 28.029 -3.690 -4.383 1.00 20.00 H new ATOM 231 N PRO A 17 35.513 1.075 -1.661 1.00 20.00 N ATOM 232 CA PRO A 17 35.667 2.403 -1.069 1.00 20.00 C ATOM 233 C PRO A 17 34.311 3.127 -0.922 1.00 20.00 C ATOM 234 O PRO A 17 33.404 2.882 -1.721 1.00 20.00 O ATOM 235 CB PRO A 17 36.622 3.152 -2.005 1.00 20.00 C ATOM 236 CG PRO A 17 36.396 2.500 -3.367 1.00 20.00 C ATOM 237 CD PRO A 17 36.012 1.061 -3.030 1.00 20.00 C ATOM 0 HA PRO A 17 36.064 2.349 -0.055 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.399 4.219 -2.032 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.658 3.051 -1.682 1.00 20.00 H new ATOM 0 HG2 PRO A 17 35.606 3.004 -3.924 1.00 20.00 H new ATOM 0 HG3 PRO A 17 37.295 2.539 -3.982 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.250 0.692 -3.717 1.00 20.00 H new ATOM 0 HD3 PRO A 17 36.872 0.398 -3.122 1.00 20.00 H new ATOM 245 N PRO A 18 34.160 4.026 0.073 1.00 20.00 N ATOM 246 CA PRO A 18 32.928 4.781 0.297 1.00 20.00 C ATOM 247 C PRO A 18 32.682 5.811 -0.821 1.00 20.00 C ATOM 248 O PRO A 18 33.556 6.639 -1.084 1.00 20.00 O ATOM 249 CB PRO A 18 33.092 5.465 1.657 1.00 20.00 C ATOM 250 CG PRO A 18 34.605 5.565 1.841 1.00 20.00 C ATOM 251 CD PRO A 18 35.142 4.344 1.099 1.00 20.00 C ATOM 0 HA PRO A 18 32.060 4.122 0.287 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.623 6.449 1.668 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.631 4.883 2.455 1.00 20.00 H new ATOM 0 HG2 PRO A 18 34.999 6.492 1.424 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.882 5.547 2.895 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.114 4.556 0.654 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.279 3.504 1.780 1.00 20.00 H new ATOM 259 N PRO A 19 31.509 5.795 -1.481 1.00 20.00 N ATOM 260 CA PRO A 19 31.162 6.758 -2.521 1.00 20.00 C ATOM 261 C PRO A 19 30.655 8.084 -1.922 1.00 20.00 C ATOM 262 O PRO A 19 29.560 8.147 -1.358 1.00 20.00 O ATOM 263 CB PRO A 19 30.099 6.046 -3.358 1.00 20.00 C ATOM 264 CG PRO A 19 29.359 5.186 -2.329 1.00 20.00 C ATOM 265 CD PRO A 19 30.451 4.801 -1.336 1.00 20.00 C ATOM 0 HA PRO A 19 32.021 7.048 -3.126 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.430 6.755 -3.846 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.547 5.437 -4.144 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.555 5.741 -1.846 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.908 4.307 -2.790 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.064 4.792 -0.317 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.828 3.799 -1.543 1.00 20.00 H new