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 X(o=0,f=0) 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 81:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.046 5.939 -3.883 1.00 20.00 N ATOM 16 CA ALA A 2 25.802 4.694 -3.770 1.00 20.00 C ATOM 17 C ALA A 2 26.133 4.316 -2.311 1.00 20.00 C ATOM 18 O ALA A 2 26.245 3.131 -1.998 1.00 20.00 O ATOM 19 CB ALA A 2 27.074 4.845 -4.612 1.00 20.00 C ATOM 0 HA ALA A 2 25.189 3.873 -4.141 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.663 3.930 -4.549 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.803 5.031 -5.651 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.662 5.682 -4.235 1.00 20.00 H new ATOM 25 N TYR A 3 26.231 5.297 -1.400 1.00 20.00 N ATOM 26 CA TYR A 3 26.535 5.070 0.020 1.00 20.00 C ATOM 27 C TYR A 3 25.493 4.166 0.708 1.00 20.00 C ATOM 28 O TYR A 3 25.838 3.333 1.548 1.00 20.00 O ATOM 29 CB TYR A 3 26.660 6.420 0.746 1.00 20.00 C ATOM 30 CG TYR A 3 27.647 6.406 1.901 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.368 5.695 3.084 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.860 7.111 1.785 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.304 5.679 4.136 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.797 7.107 2.834 1.00 20.00 C ATOM 35 CZ TYR A 3 29.516 6.391 4.018 1.00 20.00 C ATOM 36 OH TYR A 3 30.387 6.412 5.062 1.00 20.00 O ATOM 0 H TYR A 3 26.100 6.281 -1.632 1.00 20.00 H new ATOM 0 HA TYR A 3 27.486 4.541 0.077 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.966 7.181 0.028 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.679 6.712 1.122 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.435 5.161 3.185 1.00 20.00 H new ATOM 0 HD2 TYR A 3 29.073 7.661 0.880 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.093 5.120 5.036 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.726 7.649 2.734 1.00 20.00 H new ATOM 0 HH TYR A 3 31.174 6.944 4.821 1.00 20.00 H new ATOM 46 N ALA A 4 24.220 4.284 0.306 1.00 20.00 N ATOM 47 CA ALA A 4 23.134 3.433 0.786 1.00 20.00 C ATOM 48 C ALA A 4 23.335 1.954 0.419 1.00 20.00 C ATOM 49 O ALA A 4 22.912 1.077 1.171 1.00 20.00 O ATOM 50 CB ALA A 4 21.815 3.950 0.204 1.00 20.00 C ATOM 0 H ALA A 4 23.917 4.984 -0.371 1.00 20.00 H new ATOM 0 HA ALA A 4 23.119 3.481 1.875 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.993 3.325 0.553 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.652 4.978 0.529 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.860 3.916 -0.885 1.00 20.00 H new ATOM 56 N GLN A 5 23.984 1.677 -0.720 1.00 20.00 N ATOM 57 CA GLN A 5 24.399 0.333 -1.117 1.00 20.00 C ATOM 58 C GLN A 5 25.701 -0.061 -0.407 1.00 20.00 C ATOM 59 O GLN A 5 25.778 -1.155 0.139 1.00 20.00 O ATOM 60 CB GLN A 5 24.537 0.268 -2.647 1.00 20.00 C ATOM 61 CG GLN A 5 24.328 -1.154 -3.200 1.00 20.00 C ATOM 62 CD GLN A 5 23.194 -1.186 -4.222 1.00 20.00 C ATOM 63 OE1 GLN A 5 23.396 -1.051 -5.417 1.00 20.00 O ATOM 64 NE2 GLN A 5 21.955 -1.329 -3.790 1.00 20.00 N ATOM 0 H GLN A 5 24.237 2.395 -1.399 1.00 20.00 H new ATOM 0 HA GLN A 5 23.639 -0.388 -0.814 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.811 0.941 -3.103 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.526 0.624 -2.934 1.00 20.00 H new ATOM 0 HG2 GLN A 5 25.249 -1.506 -3.664 1.00 20.00 H new ATOM 0 HG3 GLN A 5 24.102 -1.837 -2.381 1.00 20.00 H new ATOM 0 HE21 GLN A 5 21.772 -1.443 -2.793 1.00 20.00 H new ATOM 0 HE22 GLN A 5 21.180 -1.326 -4.453 1.00 20.00 H new ATOM 73 N TRP A 6 26.679 0.853 -0.324 1.00 20.00 N ATOM 74 CA TRP A 6 27.945 0.653 0.389 1.00 20.00 C ATOM 75 C TRP A 6 27.736 0.084 1.800 1.00 20.00 C ATOM 76 O TRP A 6 28.292 -0.962 2.126 1.00 20.00 O ATOM 77 CB TRP A 6 28.743 1.965 0.417 1.00 20.00 C ATOM 78 CG TRP A 6 30.144 1.823 0.915 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.198 1.461 0.155 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.674 2.035 2.260 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.320 1.342 0.948 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.066 1.725 2.246 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.131 2.481 3.485 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.881 1.857 3.379 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.939 2.621 4.630 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.312 2.320 4.577 1.00 20.00 C ATOM 0 H TRP A 6 26.608 1.772 -0.761 1.00 20.00 H new ATOM 0 HA TRP A 6 28.523 -0.094 -0.154 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.768 2.382 -0.590 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.217 2.683 1.047 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.168 1.291 -0.911 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.225 1.011 0.614 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.079 2.719 3.545 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.930 1.607 3.332 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.501 2.962 5.556 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.928 2.445 5.456 1.00 20.00 H new ATOM 97 N LEU A 7 26.882 0.721 2.615 1.00 20.00 N ATOM 98 CA LEU A 7 26.513 0.205 3.941 1.00 20.00 C ATOM 99 C LEU A 7 25.832 -1.173 3.881 1.00 20.00 C ATOM 100 O LEU A 7 26.120 -2.028 4.718 1.00 20.00 O ATOM 101 CB LEU A 7 25.618 1.224 4.667 1.00 20.00 C ATOM 102 CG LEU A 7 26.354 2.507 5.098 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.337 3.533 5.602 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.373 2.245 6.214 1.00 20.00 C ATOM 0 H LEU A 7 26.430 1.603 2.375 1.00 20.00 H new ATOM 0 HA LEU A 7 27.437 0.064 4.502 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.789 1.495 4.013 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.187 0.751 5.549 1.00 20.00 H new ATOM 0 HG LEU A 7 26.890 2.881 4.226 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.857 4.441 5.907 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.632 3.769 4.805 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.796 3.121 6.454 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.866 3.179 6.483 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.861 1.840 7.087 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.118 1.529 5.866 1.00 20.00 H new ATOM 116 N LYS A 8 24.967 -1.401 2.884 1.00 20.00 N ATOM 117 CA LYS A 8 24.244 -2.659 2.639 1.00 20.00 C ATOM 118 C LYS A 8 25.202 -3.838 2.419 1.00 20.00 C ATOM 119 O LYS A 8 25.003 -4.900 2.999 1.00 20.00 O ATOM 120 CB LYS A 8 23.283 -2.448 1.451 1.00 20.00 C ATOM 121 CG LYS A 8 21.948 -3.194 1.584 1.00 20.00 C ATOM 122 CD LYS A 8 20.846 -2.551 0.722 1.00 20.00 C ATOM 123 CE LYS A 8 20.323 -1.259 1.374 1.00 20.00 C ATOM 124 NZ LYS A 8 19.104 -0.752 0.701 1.00 20.00 N ATOM 0 H LYS A 8 24.741 -0.683 2.195 1.00 20.00 H new ATOM 0 HA LYS A 8 23.662 -2.923 3.522 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.082 -1.382 1.345 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.778 -2.772 0.535 1.00 20.00 H new ATOM 0 HG2 LYS A 8 22.082 -4.234 1.287 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.636 -3.198 2.629 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.238 -2.329 -0.271 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.024 -3.255 0.590 1.00 20.00 H new ATOM 0 HE2 LYS A 8 20.105 -1.446 2.426 1.00 20.00 H new ATOM 0 HE3 LYS A 8 21.100 -0.495 1.340 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.785 0.119 1.171 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 19.317 -0.549 -0.296 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.353 -1.470 0.755 1.00 20.00 H new ATOM 138 N ASP A 9 26.287 -3.626 1.668 1.00 20.00 N ATOM 139 CA ASP A 9 27.406 -4.560 1.455 1.00 20.00 C ATOM 140 C ASP A 9 28.388 -4.662 2.658 1.00 20.00 C ATOM 141 O ASP A 9 29.582 -4.946 2.481 1.00 20.00 O ATOM 142 CB ASP A 9 28.125 -4.151 0.160 1.00 20.00 C ATOM 143 CG ASP A 9 27.283 -4.368 -1.103 1.00 20.00 C ATOM 144 OD1 ASP A 9 27.393 -5.474 -1.685 1.00 20.00 O ATOM 145 OD2 ASP A 9 26.684 -3.393 -1.600 1.00 20.00 O ATOM 0 H ASP A 9 26.419 -2.750 1.162 1.00 20.00 H new ATOM 0 HA ASP A 9 26.997 -5.566 1.365 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.403 -3.099 0.225 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.050 -4.720 0.072 1.00 20.00 H new ATOM 150 N GLY A 10 27.898 -4.433 3.887 1.00 20.00 N ATOM 151 CA GLY A 10 28.675 -4.491 5.131 1.00 20.00 C ATOM 152 C GLY A 10 29.630 -3.308 5.316 1.00 20.00 C ATOM 153 O GLY A 10 30.682 -3.455 5.941 1.00 20.00 O ATOM 0 H GLY A 10 26.919 -4.195 4.045 1.00 20.00 H new ATOM 0 HA2 GLY A 10 27.988 -4.528 5.977 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.250 -5.417 5.147 1.00 20.00 H new ATOM 157 N GLY A 11 29.292 -2.147 4.745 1.00 20.00 N ATOM 158 CA GLY A 11 30.136 -0.955 4.708 1.00 20.00 C ATOM 159 C GLY A 11 31.522 -1.263 4.124 1.00 20.00 C ATOM 160 O GLY A 11 31.614 -1.676 2.966 1.00 20.00 O ATOM 0 H GLY A 11 28.394 -2.010 4.282 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.651 -0.184 4.110 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.246 -0.555 5.716 1.00 20.00 H new ATOM 164 N PRO A 12 32.614 -1.105 4.898 1.00 20.00 N ATOM 165 CA PRO A 12 33.959 -1.365 4.400 1.00 20.00 C ATOM 166 C PRO A 12 34.291 -2.863 4.291 1.00 20.00 C ATOM 167 O PRO A 12 35.298 -3.200 3.670 1.00 20.00 O ATOM 168 CB PRO A 12 34.884 -0.637 5.380 1.00 20.00 C ATOM 169 CG PRO A 12 34.125 -0.686 6.706 1.00 20.00 C ATOM 170 CD PRO A 12 32.652 -0.680 6.292 1.00 20.00 C ATOM 0 HA PRO A 12 34.075 -1.005 3.378 1.00 20.00 H new ATOM 0 HB2 PRO A 12 35.853 -1.130 5.456 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.072 0.389 5.065 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.375 -1.581 7.276 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.366 0.171 7.335 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.070 -1.355 6.920 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.220 0.314 6.407 1.00 20.00 H new ATOM 178 N SER A 13 33.461 -3.766 4.843 1.00 20.00 N ATOM 179 CA SER A 13 33.738 -5.211 4.919 1.00 20.00 C ATOM 180 C SER A 13 34.050 -5.840 3.556 1.00 20.00 C ATOM 181 O SER A 13 34.963 -6.656 3.445 1.00 20.00 O ATOM 182 CB SER A 13 32.548 -5.926 5.570 1.00 20.00 C ATOM 183 OG SER A 13 32.841 -7.284 5.818 1.00 20.00 O ATOM 0 H SER A 13 32.565 -3.508 5.255 1.00 20.00 H new ATOM 0 HA SER A 13 34.634 -5.334 5.527 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.290 -5.430 6.506 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.676 -5.852 4.920 1.00 20.00 H new ATOM 0 HG SER A 13 32.066 -7.715 6.235 1.00 20.00 H new ATOM 189 N SER A 14 33.329 -5.419 2.510 1.00 20.00 N ATOM 190 CA SER A 14 33.512 -5.895 1.136 1.00 20.00 C ATOM 191 C SER A 14 34.748 -5.319 0.417 1.00 20.00 C ATOM 192 O SER A 14 35.041 -5.741 -0.698 1.00 20.00 O ATOM 193 CB SER A 14 32.272 -5.538 0.315 1.00 20.00 C ATOM 194 OG SER A 14 31.110 -6.188 0.791 1.00 20.00 O ATOM 0 H SER A 14 32.588 -4.724 2.598 1.00 20.00 H new ATOM 0 HA SER A 14 33.667 -6.971 1.212 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.119 -4.459 0.342 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.438 -5.811 -0.727 1.00 20.00 H new ATOM 0 HG SER A 14 30.754 -5.699 1.562 1.00 20.00 H new ATOM 200 N GLY A 15 35.445 -4.326 0.987 1.00 20.00 N ATOM 201 CA GLY A 15 36.645 -3.707 0.406 1.00 20.00 C ATOM 202 C GLY A 15 36.397 -2.638 -0.671 1.00 20.00 C ATOM 203 O GLY A 15 37.328 -1.923 -1.035 1.00 20.00 O ATOM 0 H GLY A 15 35.184 -3.921 1.886 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.223 -3.255 1.212 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.263 -4.494 -0.027 1.00 20.00 H new ATOM 207 N ARG A 16 35.160 -2.491 -1.166 1.00 20.00 N ATOM 208 CA ARG A 16 34.746 -1.414 -2.082 1.00 20.00 C ATOM 209 C ARG A 16 34.982 -0.024 -1.450 1.00 20.00 C ATOM 210 O ARG A 16 34.456 0.223 -0.362 1.00 20.00 O ATOM 211 CB ARG A 16 33.289 -1.617 -2.544 1.00 20.00 C ATOM 212 CG ARG A 16 32.237 -1.718 -1.421 1.00 20.00 C ATOM 213 CD ARG A 16 31.251 -2.865 -1.658 1.00 20.00 C ATOM 214 NE ARG A 16 30.334 -2.621 -2.785 1.00 20.00 N ATOM 215 CZ ARG A 16 29.507 -3.524 -3.298 1.00 20.00 C ATOM 216 NH1 ARG A 16 29.587 -4.793 -2.977 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.548 -3.171 -4.116 1.00 20.00 N ATOM 0 H ARG A 16 34.400 -3.132 -0.936 1.00 20.00 H new ATOM 0 HA ARG A 16 35.370 -1.459 -2.975 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.016 -0.789 -3.198 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.241 -2.526 -3.144 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.740 -1.865 -0.465 1.00 20.00 H new ATOM 0 HG3 ARG A 16 31.689 -0.778 -1.352 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.809 -3.782 -1.845 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.667 -3.026 -0.752 1.00 20.00 H new ATOM 0 HE ARG A 16 30.335 -1.690 -3.202 1.00 20.00 H new ATOM 0 HH11 ARG A 16 30.298 -5.108 -2.317 1.00 20.00 H new ATOM 0 HH12 ARG A 16 28.938 -5.465 -3.387 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.428 -2.190 -4.368 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.921 -3.877 -4.502 1.00 20.00 H new ATOM 231 N PRO A 17 35.760 0.884 -2.077 1.00 20.00 N ATOM 232 CA PRO A 17 36.000 2.230 -1.549 1.00 20.00 C ATOM 233 C PRO A 17 34.695 3.002 -1.253 1.00 20.00 C ATOM 234 O PRO A 17 33.779 2.963 -2.078 1.00 20.00 O ATOM 235 CB PRO A 17 36.841 2.950 -2.612 1.00 20.00 C ATOM 236 CG PRO A 17 37.554 1.812 -3.337 1.00 20.00 C ATOM 237 CD PRO A 17 36.526 0.684 -3.301 1.00 20.00 C ATOM 0 HA PRO A 17 36.513 2.174 -0.589 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.217 3.530 -3.292 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.550 3.644 -2.160 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.817 2.086 -4.359 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.480 1.531 -2.835 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.879 0.717 -4.177 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.014 -0.290 -3.302 1.00 20.00 H new ATOM 245 N PRO A 18 34.582 3.708 -0.108 1.00 20.00 N ATOM 246 CA PRO A 18 33.410 4.523 0.207 1.00 20.00 C ATOM 247 C PRO A 18 33.265 5.711 -0.760 1.00 20.00 C ATOM 248 O PRO A 18 34.229 6.455 -0.957 1.00 20.00 O ATOM 249 CB PRO A 18 33.583 4.994 1.654 1.00 20.00 C ATOM 250 CG PRO A 18 35.081 4.861 1.918 1.00 20.00 C ATOM 251 CD PRO A 18 35.520 3.718 1.004 1.00 20.00 C ATOM 0 HA PRO A 18 32.495 3.941 0.095 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.247 6.023 1.780 1.00 20.00 H new ATOM 0 HB3 PRO A 18 33.002 4.382 2.344 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.611 5.784 1.684 1.00 20.00 H new ATOM 0 HG3 PRO A 18 35.283 4.634 2.965 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.540 3.870 0.652 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.505 2.766 1.535 1.00 20.00 H new ATOM 259 N PRO A 19 32.073 5.928 -1.350 1.00 20.00 N ATOM 260 CA PRO A 19 31.819 7.073 -2.216 1.00 20.00 C ATOM 261 C PRO A 19 31.717 8.352 -1.370 1.00 20.00 C ATOM 262 O PRO A 19 30.921 8.420 -0.434 1.00 20.00 O ATOM 263 CB PRO A 19 30.519 6.730 -2.950 1.00 20.00 C ATOM 264 CG PRO A 19 29.758 5.855 -1.952 1.00 20.00 C ATOM 265 CD PRO A 19 30.862 5.135 -1.181 1.00 20.00 C ATOM 0 HA PRO A 19 32.617 7.264 -2.933 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.956 7.627 -3.207 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.714 6.198 -3.881 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.133 6.455 -1.290 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.099 5.150 -2.459 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.602 5.044 -0.126 1.00 20.00 H new ATOM 0 HD3 PRO A 19 31.005 4.124 -1.562 1.00 20.00 H new