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= -0.0778 K(o=-0.078,f=-2.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 69:sc= 1.15 USER MOD Single : A 14 SER OG : rot -57:sc= 0.131 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.514 5.987 -3.789 1.00 20.00 N ATOM 16 CA ALA A 2 25.601 4.542 -3.540 1.00 20.00 C ATOM 17 C ALA A 2 25.885 4.185 -2.060 1.00 20.00 C ATOM 18 O ALA A 2 26.051 3.011 -1.725 1.00 20.00 O ATOM 19 CB ALA A 2 26.648 3.955 -4.499 1.00 20.00 C ATOM 0 HA ALA A 2 24.627 4.093 -3.736 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.731 2.881 -4.333 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.343 4.141 -5.529 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.614 4.426 -4.316 1.00 20.00 H new ATOM 25 N TYR A 3 25.933 5.183 -1.163 1.00 20.00 N ATOM 26 CA TYR A 3 26.347 5.023 0.237 1.00 20.00 C ATOM 27 C TYR A 3 25.408 4.110 1.046 1.00 20.00 C ATOM 28 O TYR A 3 25.864 3.311 1.864 1.00 20.00 O ATOM 29 CB TYR A 3 26.474 6.408 0.897 1.00 20.00 C ATOM 30 CG TYR A 3 27.544 6.454 1.973 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.347 5.797 3.204 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.760 7.120 1.724 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.381 5.760 4.156 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.798 7.089 2.674 1.00 20.00 C ATOM 35 CZ TYR A 3 29.616 6.383 3.884 1.00 20.00 C ATOM 36 OH TYR A 3 30.631 6.267 4.781 1.00 20.00 O ATOM 0 H TYR A 3 25.680 6.143 -1.397 1.00 20.00 H new ATOM 0 HA TYR A 3 27.317 4.525 0.236 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.703 7.150 0.132 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.515 6.686 1.334 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.401 5.321 3.416 1.00 20.00 H new ATOM 0 HD2 TYR A 3 28.897 7.658 0.798 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.229 5.253 5.098 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.728 7.602 2.479 1.00 20.00 H new ATOM 0 HH TYR A 3 31.417 6.750 4.450 1.00 20.00 H new ATOM 46 N ALA A 4 24.096 4.190 0.789 1.00 20.00 N ATOM 47 CA ALA A 4 23.101 3.316 1.408 1.00 20.00 C ATOM 48 C ALA A 4 23.411 1.833 1.133 1.00 20.00 C ATOM 49 O ALA A 4 23.437 1.020 2.058 1.00 20.00 O ATOM 50 CB ALA A 4 21.709 3.720 0.903 1.00 20.00 C ATOM 0 H ALA A 4 23.696 4.869 0.141 1.00 20.00 H new ATOM 0 HA ALA A 4 23.130 3.435 2.491 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.956 3.076 1.357 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.510 4.757 1.174 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.671 3.615 -0.181 1.00 20.00 H new ATOM 56 N GLN A 5 23.709 1.501 -0.132 1.00 20.00 N ATOM 57 CA GLN A 5 24.113 0.158 -0.543 1.00 20.00 C ATOM 58 C GLN A 5 25.480 -0.223 0.039 1.00 20.00 C ATOM 59 O GLN A 5 25.628 -1.327 0.553 1.00 20.00 O ATOM 60 CB GLN A 5 24.118 0.053 -2.078 1.00 20.00 C ATOM 61 CG GLN A 5 23.770 -1.369 -2.550 1.00 20.00 C ATOM 62 CD GLN A 5 22.260 -1.622 -2.556 1.00 20.00 C ATOM 63 OE1 GLN A 5 21.550 -1.372 -1.594 1.00 20.00 O ATOM 64 NE2 GLN A 5 21.705 -2.100 -3.654 1.00 20.00 N ATOM 0 H GLN A 5 23.674 2.168 -0.903 1.00 20.00 H new ATOM 0 HA GLN A 5 23.386 -0.551 -0.147 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.401 0.761 -2.494 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.100 0.333 -2.459 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.167 -1.525 -3.553 1.00 20.00 H new ATOM 0 HG3 GLN A 5 24.256 -2.095 -1.899 1.00 20.00 H new ATOM 0 HE21 GLN A 5 22.284 -2.314 -4.466 1.00 20.00 H new ATOM 0 HE22 GLN A 5 20.698 -2.255 -3.690 1.00 20.00 H new ATOM 73 N TRP A 6 26.450 0.706 0.031 1.00 20.00 N ATOM 74 CA TRP A 6 27.771 0.514 0.640 1.00 20.00 C ATOM 75 C TRP A 6 27.659 0.004 2.083 1.00 20.00 C ATOM 76 O TRP A 6 28.245 -1.024 2.414 1.00 20.00 O ATOM 77 CB TRP A 6 28.588 1.813 0.557 1.00 20.00 C ATOM 78 CG TRP A 6 30.020 1.690 0.975 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.029 1.288 0.171 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.627 1.944 2.282 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.207 1.258 0.888 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.022 1.666 2.187 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.148 2.377 3.538 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.900 1.817 3.269 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.018 2.523 4.638 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.391 2.251 4.504 1.00 20.00 C ATOM 0 H TRP A 6 26.335 1.621 -0.404 1.00 20.00 H new ATOM 0 HA TRP A 6 28.299 -0.255 0.077 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.555 2.180 -0.469 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.107 2.567 1.180 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.928 1.030 -0.873 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.105 0.968 0.501 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.098 2.600 3.658 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.952 1.603 3.155 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.627 2.846 5.591 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.053 2.375 5.349 1.00 20.00 H new ATOM 97 N LEU A 7 26.853 0.667 2.925 1.00 20.00 N ATOM 98 CA LEU A 7 26.554 0.187 4.278 1.00 20.00 C ATOM 99 C LEU A 7 25.870 -1.190 4.267 1.00 20.00 C ATOM 100 O LEU A 7 26.278 -2.069 5.028 1.00 20.00 O ATOM 101 CB LEU A 7 25.698 1.221 5.028 1.00 20.00 C ATOM 102 CG LEU A 7 26.434 2.539 5.337 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.427 3.584 5.822 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.510 2.361 6.416 1.00 20.00 C ATOM 0 H LEU A 7 26.393 1.546 2.687 1.00 20.00 H new ATOM 0 HA LEU A 7 27.501 0.063 4.803 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.811 1.443 4.434 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.353 0.782 5.964 1.00 20.00 H new ATOM 0 HG LEU A 7 26.921 2.863 4.417 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.947 4.517 6.041 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.681 3.758 5.046 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.934 3.223 6.725 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.002 3.316 6.600 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.047 2.008 7.337 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.247 1.633 6.078 1.00 20.00 H new ATOM 116 N LYS A 8 24.869 -1.393 3.395 1.00 20.00 N ATOM 117 CA LYS A 8 24.136 -2.660 3.239 1.00 20.00 C ATOM 118 C LYS A 8 25.055 -3.858 2.981 1.00 20.00 C ATOM 119 O LYS A 8 24.842 -4.918 3.564 1.00 20.00 O ATOM 120 CB LYS A 8 23.094 -2.529 2.109 1.00 20.00 C ATOM 121 CG LYS A 8 21.813 -3.329 2.378 1.00 20.00 C ATOM 122 CD LYS A 8 20.939 -2.629 3.429 1.00 20.00 C ATOM 123 CE LYS A 8 19.642 -3.408 3.651 1.00 20.00 C ATOM 124 NZ LYS A 8 18.806 -2.759 4.687 1.00 20.00 N ATOM 0 H LYS A 8 24.539 -0.663 2.764 1.00 20.00 H new ATOM 0 HA LYS A 8 23.633 -2.855 4.186 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.838 -1.478 1.978 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.537 -2.868 1.173 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.251 -3.445 1.451 1.00 20.00 H new ATOM 0 HG3 LYS A 8 22.071 -4.331 2.722 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.486 -2.546 4.368 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.710 -1.615 3.103 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.086 -3.470 2.716 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.874 -4.430 3.952 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 17.931 -3.306 4.820 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 19.331 -2.722 5.584 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.568 -1.793 4.386 1.00 20.00 H new ATOM 138 N ASP A 9 26.099 -3.669 2.172 1.00 20.00 N ATOM 139 CA ASP A 9 27.114 -4.676 1.839 1.00 20.00 C ATOM 140 C ASP A 9 28.135 -4.933 2.980 1.00 20.00 C ATOM 141 O ASP A 9 29.165 -5.572 2.767 1.00 20.00 O ATOM 142 CB ASP A 9 27.808 -4.273 0.521 1.00 20.00 C ATOM 143 CG ASP A 9 26.858 -4.091 -0.674 1.00 20.00 C ATOM 144 OD1 ASP A 9 25.888 -4.876 -0.775 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.141 -3.192 -1.503 1.00 20.00 O ATOM 0 H ASP A 9 26.269 -2.775 1.711 1.00 20.00 H new ATOM 0 HA ASP A 9 26.606 -5.631 1.707 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.351 -3.341 0.682 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.547 -5.033 0.268 1.00 20.00 H new ATOM 150 N GLY A 10 27.876 -4.450 4.205 1.00 20.00 N ATOM 151 CA GLY A 10 28.797 -4.565 5.341 1.00 20.00 C ATOM 152 C GLY A 10 29.839 -3.443 5.375 1.00 20.00 C ATOM 153 O GLY A 10 30.953 -3.652 5.867 1.00 20.00 O ATOM 0 H GLY A 10 27.010 -3.963 4.435 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.226 -4.552 6.269 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.307 -5.527 5.294 1.00 20.00 H new ATOM 157 N GLY A 11 29.498 -2.271 4.827 1.00 20.00 N ATOM 158 CA GLY A 11 30.367 -1.104 4.709 1.00 20.00 C ATOM 159 C GLY A 11 31.633 -1.413 3.897 1.00 20.00 C ATOM 160 O GLY A 11 31.532 -1.768 2.722 1.00 20.00 O ATOM 0 H GLY A 11 28.569 -2.107 4.439 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.820 -0.290 4.233 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.649 -0.759 5.704 1.00 20.00 H new ATOM 164 N PRO A 12 32.837 -1.317 4.496 1.00 20.00 N ATOM 165 CA PRO A 12 34.086 -1.588 3.790 1.00 20.00 C ATOM 166 C PRO A 12 34.342 -3.088 3.556 1.00 20.00 C ATOM 167 O PRO A 12 35.278 -3.426 2.831 1.00 20.00 O ATOM 168 CB PRO A 12 35.171 -0.944 4.658 1.00 20.00 C ATOM 169 CG PRO A 12 34.612 -1.039 6.077 1.00 20.00 C ATOM 170 CD PRO A 12 33.097 -0.961 5.885 1.00 20.00 C ATOM 0 HA PRO A 12 34.064 -1.175 2.782 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.121 -1.471 4.567 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.352 0.091 4.368 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.905 -1.971 6.560 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.977 -0.226 6.705 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.584 -1.644 6.563 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.729 0.042 6.104 1.00 20.00 H new ATOM 178 N SER A 13 33.522 -3.987 4.126 1.00 20.00 N ATOM 179 CA SER A 13 33.714 -5.448 4.080 1.00 20.00 C ATOM 180 C SER A 13 33.848 -6.003 2.656 1.00 20.00 C ATOM 181 O SER A 13 34.622 -6.928 2.426 1.00 20.00 O ATOM 182 CB SER A 13 32.564 -6.171 4.793 1.00 20.00 C ATOM 183 OG SER A 13 32.424 -5.711 6.124 1.00 20.00 O ATOM 0 H SER A 13 32.687 -3.712 4.644 1.00 20.00 H new ATOM 0 HA SER A 13 34.657 -5.636 4.594 1.00 20.00 H new ATOM 0 HB2 SER A 13 31.634 -6.008 4.248 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.749 -7.245 4.793 1.00 20.00 H new ATOM 0 HG SER A 13 32.094 -4.788 6.118 1.00 20.00 H new ATOM 189 N SER A 14 33.139 -5.407 1.693 1.00 20.00 N ATOM 190 CA SER A 14 33.172 -5.719 0.259 1.00 20.00 C ATOM 191 C SER A 14 34.484 -5.342 -0.444 1.00 20.00 C ATOM 192 O SER A 14 34.644 -5.658 -1.621 1.00 20.00 O ATOM 193 CB SER A 14 32.026 -4.982 -0.467 1.00 20.00 C ATOM 194 OG SER A 14 31.060 -4.491 0.443 1.00 20.00 O ATOM 0 H SER A 14 32.489 -4.650 1.904 1.00 20.00 H new ATOM 0 HA SER A 14 33.068 -6.803 0.202 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.435 -4.154 -1.046 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.548 -5.660 -1.174 1.00 20.00 H new ATOM 0 HG SER A 14 30.714 -5.231 0.984 1.00 20.00 H new ATOM 200 N GLY A 15 35.391 -4.609 0.218 1.00 20.00 N ATOM 201 CA GLY A 15 36.619 -4.086 -0.388 1.00 20.00 C ATOM 202 C GLY A 15 36.413 -2.850 -1.279 1.00 20.00 C ATOM 203 O GLY A 15 37.345 -2.438 -1.966 1.00 20.00 O ATOM 0 H GLY A 15 35.289 -4.361 1.202 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.322 -3.833 0.406 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.080 -4.874 -0.983 1.00 20.00 H new ATOM 207 N ARG A 16 35.210 -2.255 -1.284 1.00 20.00 N ATOM 208 CA ARG A 16 34.865 -1.057 -2.062 1.00 20.00 C ATOM 209 C ARG A 16 35.090 0.216 -1.226 1.00 20.00 C ATOM 210 O ARG A 16 34.582 0.275 -0.104 1.00 20.00 O ATOM 211 CB ARG A 16 33.405 -1.170 -2.552 1.00 20.00 C ATOM 212 CG ARG A 16 32.942 0.076 -3.339 1.00 20.00 C ATOM 213 CD ARG A 16 32.148 -0.240 -4.614 1.00 20.00 C ATOM 214 NE ARG A 16 30.693 -0.306 -4.388 1.00 20.00 N ATOM 215 CZ ARG A 16 29.785 -0.738 -5.256 1.00 20.00 C ATOM 216 NH1 ARG A 16 30.129 -1.280 -6.403 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.505 -0.624 -4.990 1.00 20.00 N ATOM 0 H ARG A 16 34.428 -2.605 -0.730 1.00 20.00 H new ATOM 0 HA ARG A 16 35.516 -0.986 -2.933 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.306 -2.052 -3.185 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.749 -1.318 -1.694 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.327 0.695 -2.686 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.817 0.667 -3.608 1.00 20.00 H new ATOM 0 HD2 ARG A 16 32.359 0.522 -5.364 1.00 20.00 H new ATOM 0 HD3 ARG A 16 32.490 -1.192 -5.021 1.00 20.00 H new ATOM 0 HE ARG A 16 30.351 0.010 -3.480 1.00 20.00 H new ATOM 0 HH11 ARG A 16 31.115 -1.378 -6.646 1.00 20.00 H new ATOM 0 HH12 ARG A 16 29.410 -1.603 -7.050 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.202 -0.202 -4.112 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.813 -0.958 -5.661 1.00 20.00 H new ATOM 231 N PRO A 17 35.779 1.256 -1.741 1.00 20.00 N ATOM 232 CA PRO A 17 35.911 2.527 -1.027 1.00 20.00 C ATOM 233 C PRO A 17 34.552 3.250 -0.865 1.00 20.00 C ATOM 234 O PRO A 17 33.676 3.103 -1.722 1.00 20.00 O ATOM 235 CB PRO A 17 36.917 3.353 -1.839 1.00 20.00 C ATOM 236 CG PRO A 17 36.825 2.775 -3.250 1.00 20.00 C ATOM 237 CD PRO A 17 36.504 1.302 -3.006 1.00 20.00 C ATOM 0 HA PRO A 17 36.261 2.373 -0.006 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.664 4.413 -1.826 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.925 3.261 -1.436 1.00 20.00 H new ATOM 0 HG2 PRO A 17 36.047 3.265 -3.835 1.00 20.00 H new ATOM 0 HG3 PRO A 17 37.760 2.898 -3.797 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.901 0.894 -3.817 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.416 0.707 -2.956 1.00 20.00 H new ATOM 245 N PRO A 18 34.361 4.035 0.217 1.00 20.00 N ATOM 246 CA PRO A 18 33.121 4.766 0.485 1.00 20.00 C ATOM 247 C PRO A 18 32.904 5.924 -0.511 1.00 20.00 C ATOM 248 O PRO A 18 33.795 6.761 -0.670 1.00 20.00 O ATOM 249 CB PRO A 18 33.243 5.284 1.923 1.00 20.00 C ATOM 250 CG PRO A 18 34.749 5.347 2.168 1.00 20.00 C ATOM 251 CD PRO A 18 35.293 4.199 1.323 1.00 20.00 C ATOM 0 HA PRO A 18 32.254 4.116 0.365 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.779 6.264 2.035 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.751 4.616 2.631 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.166 6.306 1.860 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.990 5.219 3.223 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.295 4.425 0.958 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.366 3.284 1.910 1.00 20.00 H new ATOM 259 N PRO A 19 31.730 6.023 -1.166 1.00 20.00 N ATOM 260 CA PRO A 19 31.439 7.066 -2.149 1.00 20.00 C ATOM 261 C PRO A 19 31.099 8.401 -1.460 1.00 20.00 C ATOM 262 O PRO A 19 29.935 8.668 -1.165 1.00 20.00 O ATOM 263 CB PRO A 19 30.282 6.500 -2.980 1.00 20.00 C ATOM 264 CG PRO A 19 29.507 5.652 -1.970 1.00 20.00 C ATOM 265 CD PRO A 19 30.600 5.109 -1.050 1.00 20.00 C ATOM 0 HA PRO A 19 32.293 7.303 -2.784 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.662 7.293 -3.400 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.642 5.901 -3.816 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.779 6.248 -1.420 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.957 4.848 -2.459 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.249 5.055 -0.020 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.887 4.099 -1.342 1.00 20.00 H new