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 82:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.352 6.252 -3.739 1.00 20.00 N ATOM 16 CA ALA A 2 25.510 4.793 -3.593 1.00 20.00 C ATOM 17 C ALA A 2 25.824 4.330 -2.149 1.00 20.00 C ATOM 18 O ALA A 2 26.143 3.161 -1.918 1.00 20.00 O ATOM 19 CB ALA A 2 26.546 4.333 -4.628 1.00 20.00 C ATOM 0 HA ALA A 2 24.554 4.308 -3.791 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.687 3.255 -4.547 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.193 4.579 -5.630 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.494 4.838 -4.443 1.00 20.00 H new ATOM 25 N TYR A 3 25.719 5.232 -1.163 1.00 20.00 N ATOM 26 CA TYR A 3 26.077 4.978 0.238 1.00 20.00 C ATOM 27 C TYR A 3 25.202 3.904 0.909 1.00 20.00 C ATOM 28 O TYR A 3 25.710 3.073 1.658 1.00 20.00 O ATOM 29 CB TYR A 3 26.021 6.297 1.021 1.00 20.00 C ATOM 30 CG TYR A 3 26.786 6.243 2.329 1.00 20.00 C ATOM 31 CD1 TYR A 3 28.194 6.290 2.303 1.00 20.00 C ATOM 32 CD2 TYR A 3 26.106 6.139 3.560 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.926 6.206 3.501 1.00 20.00 C ATOM 34 CE2 TYR A 3 26.837 6.087 4.763 1.00 20.00 C ATOM 35 CZ TYR A 3 28.249 6.103 4.733 1.00 20.00 C ATOM 36 OH TYR A 3 28.962 6.044 5.888 1.00 20.00 O ATOM 0 H TYR A 3 25.375 6.179 -1.322 1.00 20.00 H new ATOM 0 HA TYR A 3 27.091 4.578 0.248 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.426 7.098 0.402 1.00 20.00 H new ATOM 0 HB3 TYR A 3 24.980 6.548 1.225 1.00 20.00 H new ATOM 0 HD1 TYR A 3 28.712 6.391 1.361 1.00 20.00 H new ATOM 0 HD2 TYR A 3 25.027 6.099 3.580 1.00 20.00 H new ATOM 0 HE1 TYR A 3 30.006 6.220 3.477 1.00 20.00 H new ATOM 0 HE2 TYR A 3 26.318 6.035 5.708 1.00 20.00 H new ATOM 0 HH TYR A 3 28.348 5.976 6.649 1.00 20.00 H new ATOM 46 N ALA A 4 23.900 3.867 0.599 1.00 20.00 N ATOM 47 CA ALA A 4 22.990 2.831 1.092 1.00 20.00 C ATOM 48 C ALA A 4 23.449 1.427 0.656 1.00 20.00 C ATOM 49 O ALA A 4 23.522 0.505 1.471 1.00 20.00 O ATOM 50 CB ALA A 4 21.571 3.144 0.599 1.00 20.00 C ATOM 0 H ALA A 4 23.449 4.557 -0.002 1.00 20.00 H new ATOM 0 HA ALA A 4 22.996 2.831 2.182 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.883 2.379 0.960 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.261 4.118 0.977 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.559 3.158 -0.491 1.00 20.00 H new ATOM 56 N GLN A 5 23.823 1.284 -0.624 1.00 20.00 N ATOM 57 CA GLN A 5 24.384 0.050 -1.164 1.00 20.00 C ATOM 58 C GLN A 5 25.764 -0.259 -0.567 1.00 20.00 C ATOM 59 O GLN A 5 26.105 -1.423 -0.383 1.00 20.00 O ATOM 60 CB GLN A 5 24.490 0.137 -2.692 1.00 20.00 C ATOM 61 CG GLN A 5 24.497 -1.268 -3.317 1.00 20.00 C ATOM 62 CD GLN A 5 25.190 -1.264 -4.671 1.00 20.00 C ATOM 63 OE1 GLN A 5 24.712 -0.697 -5.639 1.00 20.00 O ATOM 64 NE2 GLN A 5 26.361 -1.864 -4.773 1.00 20.00 N ATOM 0 H GLN A 5 23.741 2.031 -1.314 1.00 20.00 H new ATOM 0 HA GLN A 5 23.709 -0.761 -0.890 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.653 0.712 -3.087 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.401 0.668 -2.969 1.00 20.00 H new ATOM 0 HG2 GLN A 5 25.004 -1.964 -2.648 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.473 -1.623 -3.431 1.00 20.00 H new ATOM 0 HE21 GLN A 5 26.763 -2.339 -3.965 1.00 20.00 H new ATOM 0 HE22 GLN A 5 26.864 -1.853 -5.660 1.00 20.00 H new ATOM 73 N TRP A 6 26.587 0.758 -0.282 1.00 20.00 N ATOM 74 CA TRP A 6 27.852 0.577 0.434 1.00 20.00 C ATOM 75 C TRP A 6 27.626 -0.062 1.810 1.00 20.00 C ATOM 76 O TRP A 6 28.205 -1.107 2.100 1.00 20.00 O ATOM 77 CB TRP A 6 28.616 1.902 0.495 1.00 20.00 C ATOM 78 CG TRP A 6 30.000 1.785 1.037 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.072 1.331 0.353 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.481 2.105 2.377 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.180 1.338 1.175 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.878 1.826 2.427 1.00 20.00 C ATOM 83 CE3 TRP A 6 29.880 2.614 3.549 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.649 2.067 3.573 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.642 2.846 4.710 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.024 2.584 4.720 1.00 20.00 C ATOM 0 H TRP A 6 26.394 1.725 -0.541 1.00 20.00 H new ATOM 0 HA TRP A 6 28.479 -0.125 -0.115 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.665 2.327 -0.508 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.055 2.604 1.111 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.063 1.012 -0.679 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.107 1.021 0.891 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.821 2.828 3.555 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.709 1.858 3.574 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.162 3.228 5.599 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.604 2.780 5.609 1.00 20.00 H new ATOM 97 N LEU A 7 26.725 0.504 2.623 1.00 20.00 N ATOM 98 CA LEU A 7 26.352 -0.054 3.926 1.00 20.00 C ATOM 99 C LEU A 7 25.780 -1.479 3.819 1.00 20.00 C ATOM 100 O LEU A 7 26.196 -2.347 4.587 1.00 20.00 O ATOM 101 CB LEU A 7 25.358 0.883 4.628 1.00 20.00 C ATOM 102 CG LEU A 7 25.927 2.269 4.987 1.00 20.00 C ATOM 103 CD1 LEU A 7 24.763 3.166 5.416 1.00 20.00 C ATOM 104 CD2 LEU A 7 26.962 2.210 6.116 1.00 20.00 C ATOM 0 H LEU A 7 26.232 1.367 2.393 1.00 20.00 H new ATOM 0 HA LEU A 7 27.261 -0.131 4.522 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.489 1.017 3.984 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.007 0.401 5.541 1.00 20.00 H new ATOM 0 HG LEU A 7 26.437 2.664 4.108 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.142 4.155 5.676 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.050 3.254 4.596 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.267 2.729 6.282 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.328 3.215 6.327 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.499 1.797 7.012 1.00 20.00 H new ATOM 0 HD23 LEU A 7 27.795 1.576 5.813 1.00 20.00 H new ATOM 116 N LYS A 8 24.879 -1.740 2.856 1.00 20.00 N ATOM 117 CA LYS A 8 24.303 -3.073 2.588 1.00 20.00 C ATOM 118 C LYS A 8 25.357 -4.174 2.416 1.00 20.00 C ATOM 119 O LYS A 8 25.143 -5.279 2.905 1.00 20.00 O ATOM 120 CB LYS A 8 23.405 -3.019 1.340 1.00 20.00 C ATOM 121 CG LYS A 8 21.934 -2.662 1.628 1.00 20.00 C ATOM 122 CD LYS A 8 20.996 -3.862 1.406 1.00 20.00 C ATOM 123 CE LYS A 8 21.127 -4.939 2.493 1.00 20.00 C ATOM 124 NZ LYS A 8 20.216 -4.679 3.633 1.00 20.00 N ATOM 0 H LYS A 8 24.523 -1.018 2.229 1.00 20.00 H new ATOM 0 HA LYS A 8 23.717 -3.334 3.469 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.814 -2.286 0.644 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.440 -3.987 0.840 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.840 -2.314 2.657 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.628 -1.838 0.983 1.00 20.00 H new ATOM 0 HD2 LYS A 8 19.965 -3.509 1.375 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.209 -4.307 0.434 1.00 20.00 H new ATOM 0 HE2 LYS A 8 20.905 -5.917 2.065 1.00 20.00 H new ATOM 0 HE3 LYS A 8 22.156 -4.973 2.850 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 20.332 -5.426 4.347 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 20.444 -3.757 4.056 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 19.232 -4.671 3.296 1.00 20.00 H new ATOM 138 N ASP A 9 26.485 -3.871 1.771 1.00 20.00 N ATOM 139 CA ASP A 9 27.627 -4.771 1.561 1.00 20.00 C ATOM 140 C ASP A 9 28.604 -4.818 2.763 1.00 20.00 C ATOM 141 O ASP A 9 29.797 -5.099 2.604 1.00 20.00 O ATOM 142 CB ASP A 9 28.307 -4.365 0.242 1.00 20.00 C ATOM 143 CG ASP A 9 27.519 -4.863 -0.975 1.00 20.00 C ATOM 144 OD1 ASP A 9 27.477 -6.094 -1.167 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.027 -4.003 -1.739 1.00 20.00 O ATOM 0 H ASP A 9 26.637 -2.950 1.361 1.00 20.00 H new ATOM 0 HA ASP A 9 27.269 -5.798 1.487 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.398 -3.280 0.198 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.318 -4.771 0.213 1.00 20.00 H new ATOM 150 N GLY A 10 28.114 -4.542 3.980 1.00 20.00 N ATOM 151 CA GLY A 10 28.913 -4.536 5.208 1.00 20.00 C ATOM 152 C GLY A 10 29.794 -3.291 5.342 1.00 20.00 C ATOM 153 O GLY A 10 30.848 -3.350 5.977 1.00 20.00 O ATOM 0 H GLY A 10 27.133 -4.313 4.138 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.247 -4.597 6.069 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.544 -5.425 5.229 1.00 20.00 H new ATOM 157 N GLY A 11 29.394 -2.178 4.714 1.00 20.00 N ATOM 158 CA GLY A 11 30.159 -0.936 4.638 1.00 20.00 C ATOM 159 C GLY A 11 31.579 -1.177 4.106 1.00 20.00 C ATOM 160 O GLY A 11 31.731 -1.606 2.960 1.00 20.00 O ATOM 0 H GLY A 11 28.498 -2.120 4.230 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.642 -0.229 3.989 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.213 -0.480 5.627 1.00 20.00 H new ATOM 164 N PRO A 12 32.634 -0.947 4.913 1.00 20.00 N ATOM 165 CA PRO A 12 34.009 -1.151 4.472 1.00 20.00 C ATOM 166 C PRO A 12 34.412 -2.638 4.395 1.00 20.00 C ATOM 167 O PRO A 12 35.460 -2.946 3.827 1.00 20.00 O ATOM 168 CB PRO A 12 34.855 -0.347 5.466 1.00 20.00 C ATOM 169 CG PRO A 12 34.047 -0.376 6.764 1.00 20.00 C ATOM 170 CD PRO A 12 32.595 -0.505 6.303 1.00 20.00 C ATOM 0 HA PRO A 12 34.157 -0.810 3.447 1.00 20.00 H new ATOM 0 HB2 PRO A 12 35.840 -0.793 5.601 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.013 0.674 5.119 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.340 -1.215 7.396 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.200 0.532 7.348 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.055 -1.221 6.922 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.075 0.449 6.391 1.00 20.00 H new ATOM 178 N SER A 13 33.589 -3.571 4.906 1.00 20.00 N ATOM 179 CA SER A 13 33.918 -5.003 4.982 1.00 20.00 C ATOM 180 C SER A 13 34.137 -5.658 3.615 1.00 20.00 C ATOM 181 O SER A 13 34.962 -6.561 3.504 1.00 20.00 O ATOM 182 CB SER A 13 32.807 -5.756 5.721 1.00 20.00 C ATOM 183 OG SER A 13 33.204 -7.082 6.009 1.00 20.00 O ATOM 0 H SER A 13 32.667 -3.348 5.281 1.00 20.00 H new ATOM 0 HA SER A 13 34.862 -5.066 5.523 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.563 -5.236 6.647 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.902 -5.766 5.113 1.00 20.00 H new ATOM 0 HG SER A 13 32.481 -7.544 6.482 1.00 20.00 H new ATOM 189 N SER A 14 33.409 -5.223 2.580 1.00 20.00 N ATOM 190 CA SER A 14 33.543 -5.753 1.216 1.00 20.00 C ATOM 191 C SER A 14 34.760 -5.207 0.449 1.00 20.00 C ATOM 192 O SER A 14 34.955 -5.574 -0.707 1.00 20.00 O ATOM 193 CB SER A 14 32.253 -5.502 0.429 1.00 20.00 C ATOM 194 OG SER A 14 31.232 -6.329 0.944 1.00 20.00 O ATOM 0 H SER A 14 32.706 -4.489 2.665 1.00 20.00 H new ATOM 0 HA SER A 14 33.716 -6.824 1.318 1.00 20.00 H new ATOM 0 HB2 SER A 14 31.963 -4.454 0.506 1.00 20.00 H new ATOM 0 HB3 SER A 14 32.410 -5.713 -0.629 1.00 20.00 H new ATOM 0 HG SER A 14 30.849 -5.915 1.746 1.00 20.00 H new ATOM 200 N GLY A 15 35.579 -4.328 1.050 1.00 20.00 N ATOM 201 CA GLY A 15 36.823 -3.839 0.439 1.00 20.00 C ATOM 202 C GLY A 15 36.633 -2.789 -0.664 1.00 20.00 C ATOM 203 O GLY A 15 37.567 -2.505 -1.410 1.00 20.00 O ATOM 0 H GLY A 15 35.396 -3.937 1.974 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.452 -3.413 1.221 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.364 -4.688 0.022 1.00 20.00 H new ATOM 207 N ARG A 16 35.431 -2.208 -0.768 1.00 20.00 N ATOM 208 CA ARG A 16 35.051 -1.172 -1.736 1.00 20.00 C ATOM 209 C ARG A 16 35.127 0.221 -1.083 1.00 20.00 C ATOM 210 O ARG A 16 34.473 0.422 -0.056 1.00 20.00 O ATOM 211 CB ARG A 16 33.666 -1.472 -2.350 1.00 20.00 C ATOM 212 CG ARG A 16 32.568 -1.903 -1.357 1.00 20.00 C ATOM 213 CD ARG A 16 31.270 -2.322 -2.064 1.00 20.00 C ATOM 214 NE ARG A 16 30.552 -1.174 -2.656 1.00 20.00 N ATOM 215 CZ ARG A 16 29.249 -0.923 -2.568 1.00 20.00 C ATOM 216 NH1 ARG A 16 28.412 -1.771 -2.032 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.751 0.203 -3.015 1.00 20.00 N ATOM 0 H ARG A 16 34.660 -2.460 -0.149 1.00 20.00 H new ATOM 0 HA ARG A 16 35.761 -1.177 -2.563 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.323 -0.582 -2.877 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.783 -2.258 -3.096 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.934 -2.733 -0.753 1.00 20.00 H new ATOM 0 HG3 ARG A 16 32.357 -1.081 -0.674 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.503 -3.043 -2.847 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.618 -2.826 -1.351 1.00 20.00 H new ATOM 0 HE ARG A 16 31.113 -0.507 -3.186 1.00 20.00 H new ATOM 0 HH11 ARG A 16 28.752 -2.659 -1.664 1.00 20.00 H new ATOM 0 HH12 ARG A 16 27.419 -1.545 -1.982 1.00 20.00 H new ATOM 0 HH21 ARG A 16 29.365 0.900 -3.437 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.750 0.383 -2.941 1.00 20.00 H new ATOM 231 N PRO A 17 35.905 1.180 -1.630 1.00 20.00 N ATOM 232 CA PRO A 17 35.954 2.552 -1.120 1.00 20.00 C ATOM 233 C PRO A 17 34.552 3.190 -1.000 1.00 20.00 C ATOM 234 O PRO A 17 33.731 3.005 -1.903 1.00 20.00 O ATOM 235 CB PRO A 17 36.839 3.331 -2.103 1.00 20.00 C ATOM 236 CG PRO A 17 37.729 2.255 -2.721 1.00 20.00 C ATOM 237 CD PRO A 17 36.816 1.032 -2.757 1.00 20.00 C ATOM 0 HA PRO A 17 36.359 2.570 -0.108 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.243 3.841 -2.860 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.428 4.094 -1.593 1.00 20.00 H new ATOM 0 HG2 PRO A 17 38.067 2.535 -3.718 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.621 2.075 -2.121 1.00 20.00 H new ATOM 0 HD2 PRO A 17 36.268 0.981 -3.698 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.393 0.111 -2.674 1.00 20.00 H new ATOM 245 N PRO A 18 34.254 3.939 0.081 1.00 20.00 N ATOM 246 CA PRO A 18 32.973 4.625 0.238 1.00 20.00 C ATOM 247 C PRO A 18 32.769 5.715 -0.832 1.00 20.00 C ATOM 248 O PRO A 18 33.693 6.483 -1.101 1.00 20.00 O ATOM 249 CB PRO A 18 32.968 5.216 1.652 1.00 20.00 C ATOM 250 CG PRO A 18 34.443 5.268 2.046 1.00 20.00 C ATOM 251 CD PRO A 18 35.072 4.114 1.271 1.00 20.00 C ATOM 0 HA PRO A 18 32.146 3.928 0.103 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.517 6.208 1.666 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.394 4.595 2.340 1.00 20.00 H new ATOM 0 HG2 PRO A 18 34.895 6.223 1.777 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.574 5.145 3.121 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.105 4.339 1.005 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.088 3.204 1.871 1.00 20.00 H new ATOM 259 N PRO A 19 31.568 5.814 -1.435 1.00 20.00 N ATOM 260 CA PRO A 19 31.248 6.837 -2.424 1.00 20.00 C ATOM 261 C PRO A 19 30.931 8.180 -1.743 1.00 20.00 C ATOM 262 O PRO A 19 29.945 8.288 -1.012 1.00 20.00 O ATOM 263 CB PRO A 19 30.049 6.272 -3.192 1.00 20.00 C ATOM 264 CG PRO A 19 29.311 5.439 -2.141 1.00 20.00 C ATOM 265 CD PRO A 19 30.427 4.929 -1.232 1.00 20.00 C ATOM 0 HA PRO A 19 32.081 7.051 -3.094 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.417 7.066 -3.591 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.366 5.662 -4.038 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.589 6.040 -1.589 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.759 4.617 -2.597 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.111 4.937 -0.189 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.687 3.899 -1.478 1.00 20.00 H new