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 -67:sc= 0.172 USER MOD Single : A 5 GLN : amide:sc= 1.19 K(o=1.2,f=-0.11) 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 -68:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 23.665 6.051 -3.339 1.00 20.00 N ATOM 16 CA ALA A 2 24.637 4.968 -3.516 1.00 20.00 C ATOM 17 C ALA A 2 25.292 4.541 -2.190 1.00 20.00 C ATOM 18 O ALA A 2 25.625 3.367 -2.012 1.00 20.00 O ATOM 19 CB ALA A 2 25.687 5.434 -4.531 1.00 20.00 C ATOM 0 HA ALA A 2 24.120 4.083 -3.886 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.424 4.645 -4.681 1.00 20.00 H new ATOM 0 HB2 ALA A 2 25.200 5.661 -5.480 1.00 20.00 H new ATOM 0 HB3 ALA A 2 26.185 6.328 -4.155 1.00 20.00 H new ATOM 25 N TYR A 3 25.445 5.475 -1.241 1.00 20.00 N ATOM 26 CA TYR A 3 26.068 5.216 0.056 1.00 20.00 C ATOM 27 C TYR A 3 25.257 4.215 0.893 1.00 20.00 C ATOM 28 O TYR A 3 25.846 3.364 1.565 1.00 20.00 O ATOM 29 CB TYR A 3 26.278 6.540 0.800 1.00 20.00 C ATOM 30 CG TYR A 3 27.292 6.425 1.921 1.00 20.00 C ATOM 31 CD1 TYR A 3 28.664 6.573 1.637 1.00 20.00 C ATOM 32 CD2 TYR A 3 26.874 6.142 3.235 1.00 20.00 C ATOM 33 CE1 TYR A 3 29.621 6.406 2.654 1.00 20.00 C ATOM 34 CE2 TYR A 3 27.826 6.001 4.262 1.00 20.00 C ATOM 35 CZ TYR A 3 29.203 6.118 3.970 1.00 20.00 C ATOM 36 OH TYR A 3 30.127 5.964 4.956 1.00 20.00 O ATOM 0 H TYR A 3 25.135 6.440 -1.357 1.00 20.00 H new ATOM 0 HA TYR A 3 27.040 4.753 -0.114 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.608 7.301 0.093 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.326 6.877 1.210 1.00 20.00 H new ATOM 0 HD1 TYR A 3 28.982 6.816 0.634 1.00 20.00 H new ATOM 0 HD2 TYR A 3 25.822 6.033 3.455 1.00 20.00 H new ATOM 0 HE1 TYR A 3 30.673 6.498 2.428 1.00 20.00 H new ATOM 0 HE2 TYR A 3 27.504 5.803 5.274 1.00 20.00 H new ATOM 0 HH TYR A 3 30.651 5.153 4.789 1.00 20.00 H new ATOM 46 N ALA A 4 23.917 4.246 0.784 1.00 20.00 N ATOM 47 CA ALA A 4 23.059 3.209 1.351 1.00 20.00 C ATOM 48 C ALA A 4 23.459 1.801 0.875 1.00 20.00 C ATOM 49 O ALA A 4 23.587 0.897 1.700 1.00 20.00 O ATOM 50 CB ALA A 4 21.600 3.530 1.009 1.00 20.00 C ATOM 0 H ALA A 4 23.408 4.988 0.303 1.00 20.00 H new ATOM 0 HA ALA A 4 23.182 3.203 2.434 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.951 2.761 1.428 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.333 4.500 1.429 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.478 3.558 -0.074 1.00 20.00 H new ATOM 56 N GLN A 5 23.702 1.611 -0.433 1.00 20.00 N ATOM 57 CA GLN A 5 24.124 0.316 -0.972 1.00 20.00 C ATOM 58 C GLN A 5 25.526 -0.077 -0.489 1.00 20.00 C ATOM 59 O GLN A 5 25.729 -1.228 -0.108 1.00 20.00 O ATOM 60 CB GLN A 5 24.081 0.294 -2.509 1.00 20.00 C ATOM 61 CG GLN A 5 23.896 -1.156 -2.998 1.00 20.00 C ATOM 62 CD GLN A 5 24.612 -1.440 -4.313 1.00 20.00 C ATOM 63 OE1 GLN A 5 24.273 -0.903 -5.356 1.00 20.00 O ATOM 64 NE2 GLN A 5 25.605 -2.308 -4.322 1.00 20.00 N ATOM 0 H GLN A 5 23.612 2.345 -1.136 1.00 20.00 H new ATOM 0 HA GLN A 5 23.411 -0.416 -0.594 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.263 0.918 -2.869 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.003 0.711 -2.915 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.266 -1.840 -2.235 1.00 20.00 H new ATOM 0 HG3 GLN A 5 22.832 -1.359 -3.119 1.00 20.00 H new ATOM 0 HE21 GLN A 5 25.894 -2.761 -3.455 1.00 20.00 H new ATOM 0 HE22 GLN A 5 26.084 -2.526 -5.196 1.00 20.00 H new ATOM 73 N TRP A 6 26.474 0.873 -0.464 1.00 20.00 N ATOM 74 CA TRP A 6 27.826 0.633 0.053 1.00 20.00 C ATOM 75 C TRP A 6 27.788 0.062 1.478 1.00 20.00 C ATOM 76 O TRP A 6 28.417 -0.963 1.738 1.00 20.00 O ATOM 77 CB TRP A 6 28.672 1.912 -0.032 1.00 20.00 C ATOM 78 CG TRP A 6 30.103 1.743 0.389 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.089 1.212 -0.370 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.725 2.075 1.670 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.267 1.175 0.352 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.095 1.677 1.622 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.271 2.661 2.872 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.966 1.831 2.709 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.143 2.840 3.964 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.486 2.432 3.884 1.00 20.00 C ATOM 0 H TRP A 6 26.324 1.824 -0.800 1.00 20.00 H new ATOM 0 HA TRP A 6 28.303 -0.120 -0.574 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.650 2.279 -1.058 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.212 2.679 0.591 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.973 0.869 -1.387 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.152 0.820 -0.011 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.241 2.976 2.955 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.990 1.493 2.644 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.776 3.295 4.872 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.147 2.581 4.725 1.00 20.00 H new ATOM 97 N LEU A 7 26.995 0.664 2.378 1.00 20.00 N ATOM 98 CA LEU A 7 26.751 0.098 3.708 1.00 20.00 C ATOM 99 C LEU A 7 26.016 -1.252 3.659 1.00 20.00 C ATOM 100 O LEU A 7 26.407 -2.162 4.388 1.00 20.00 O ATOM 101 CB LEU A 7 25.986 1.102 4.587 1.00 20.00 C ATOM 102 CG LEU A 7 26.805 2.333 5.024 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.899 3.243 5.858 1.00 20.00 C ATOM 104 CD2 LEU A 7 28.025 1.960 5.877 1.00 20.00 C ATOM 0 H LEU A 7 26.512 1.545 2.205 1.00 20.00 H new ATOM 0 HA LEU A 7 27.727 -0.096 4.152 1.00 20.00 H new ATOM 0 HB2 LEU A 7 25.106 1.443 4.042 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.629 0.585 5.478 1.00 20.00 H new ATOM 0 HG LEU A 7 27.167 2.827 4.122 1.00 20.00 H new ATOM 0 HD11 LEU A 7 26.460 4.121 6.178 1.00 20.00 H new ATOM 0 HD12 LEU A 7 25.046 3.557 5.257 1.00 20.00 H new ATOM 0 HD13 LEU A 7 25.545 2.700 6.734 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.564 2.865 6.156 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.695 1.442 6.777 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.684 1.307 5.304 1.00 20.00 H new ATOM 116 N LYS A 8 24.998 -1.414 2.798 1.00 20.00 N ATOM 117 CA LYS A 8 24.251 -2.673 2.614 1.00 20.00 C ATOM 118 C LYS A 8 25.161 -3.865 2.283 1.00 20.00 C ATOM 119 O LYS A 8 24.976 -4.943 2.839 1.00 20.00 O ATOM 120 CB LYS A 8 23.195 -2.496 1.510 1.00 20.00 C ATOM 121 CG LYS A 8 21.968 -3.395 1.702 1.00 20.00 C ATOM 122 CD LYS A 8 21.162 -3.460 0.397 1.00 20.00 C ATOM 123 CE LYS A 8 19.689 -3.767 0.676 1.00 20.00 C ATOM 124 NZ LYS A 8 18.927 -3.919 -0.585 1.00 20.00 N ATOM 0 H LYS A 8 24.663 -0.660 2.198 1.00 20.00 H new ATOM 0 HA LYS A 8 23.767 -2.899 3.564 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.875 -1.454 1.486 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.649 -2.713 0.543 1.00 20.00 H new ATOM 0 HG2 LYS A 8 22.282 -4.396 1.997 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.344 -3.007 2.507 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.245 -2.511 -0.133 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.580 -4.227 -0.255 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.610 -4.681 1.264 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.254 -2.965 1.273 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 17.932 -4.127 -0.366 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 18.984 -3.037 -1.134 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 19.329 -4.700 -1.142 1.00 20.00 H new ATOM 138 N ASP A 9 26.149 -3.659 1.404 1.00 20.00 N ATOM 139 CA ASP A 9 27.195 -4.632 1.059 1.00 20.00 C ATOM 140 C ASP A 9 28.219 -4.880 2.196 1.00 20.00 C ATOM 141 O ASP A 9 29.087 -5.747 2.049 1.00 20.00 O ATOM 142 CB ASP A 9 27.935 -4.154 -0.210 1.00 20.00 C ATOM 143 CG ASP A 9 27.169 -4.390 -1.518 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.852 -5.565 -1.795 1.00 20.00 O ATOM 145 OD2 ASP A 9 26.987 -3.415 -2.289 1.00 20.00 O ATOM 0 H ASP A 9 26.246 -2.780 0.895 1.00 20.00 H new ATOM 0 HA ASP A 9 26.693 -5.584 0.887 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.145 -3.089 -0.114 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.896 -4.664 -0.269 1.00 20.00 H new ATOM 150 N GLY A 10 28.174 -4.124 3.305 1.00 20.00 N ATOM 151 CA GLY A 10 29.088 -4.235 4.452 1.00 20.00 C ATOM 152 C GLY A 10 30.124 -3.107 4.583 1.00 20.00 C ATOM 153 O GLY A 10 30.960 -3.159 5.485 1.00 20.00 O ATOM 0 H GLY A 10 27.475 -3.392 3.431 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.494 -4.268 5.366 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.618 -5.185 4.382 1.00 20.00 H new ATOM 157 N GLY A 11 30.092 -2.095 3.708 1.00 20.00 N ATOM 158 CA GLY A 11 31.006 -0.953 3.662 1.00 20.00 C ATOM 159 C GLY A 11 32.489 -1.331 3.804 1.00 20.00 C ATOM 160 O GLY A 11 33.041 -1.934 2.879 1.00 20.00 O ATOM 0 H GLY A 11 29.387 -2.051 2.972 1.00 20.00 H new ATOM 0 HA2 GLY A 11 30.865 -0.426 2.718 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.741 -0.257 4.458 1.00 20.00 H new ATOM 164 N PRO A 12 33.161 -1.015 4.935 1.00 20.00 N ATOM 165 CA PRO A 12 34.551 -1.412 5.169 1.00 20.00 C ATOM 166 C PRO A 12 34.792 -2.922 5.034 1.00 20.00 C ATOM 167 O PRO A 12 35.849 -3.323 4.550 1.00 20.00 O ATOM 168 CB PRO A 12 34.903 -0.925 6.581 1.00 20.00 C ATOM 169 CG PRO A 12 33.898 0.193 6.843 1.00 20.00 C ATOM 170 CD PRO A 12 32.657 -0.280 6.087 1.00 20.00 C ATOM 0 HA PRO A 12 35.189 -0.964 4.407 1.00 20.00 H new ATOM 0 HB2 PRO A 12 34.811 -1.726 7.315 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.929 -0.561 6.634 1.00 20.00 H new ATOM 0 HG2 PRO A 12 33.700 0.317 7.908 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.256 1.153 6.472 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.033 -0.915 6.715 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.041 0.564 5.776 1.00 20.00 H new ATOM 178 N SER A 13 33.816 -3.762 5.412 1.00 20.00 N ATOM 179 CA SER A 13 33.918 -5.223 5.307 1.00 20.00 C ATOM 180 C SER A 13 33.969 -5.712 3.857 1.00 20.00 C ATOM 181 O SER A 13 34.581 -6.742 3.588 1.00 20.00 O ATOM 182 CB SER A 13 32.727 -5.894 6.001 1.00 20.00 C ATOM 183 OG SER A 13 32.653 -5.516 7.362 1.00 20.00 O ATOM 0 H SER A 13 32.929 -3.443 5.801 1.00 20.00 H new ATOM 0 HA SER A 13 34.854 -5.497 5.794 1.00 20.00 H new ATOM 0 HB2 SER A 13 31.803 -5.618 5.493 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.821 -6.977 5.926 1.00 20.00 H new ATOM 0 HG SER A 13 31.884 -5.956 7.782 1.00 20.00 H new ATOM 189 N SER A 14 33.343 -4.987 2.922 1.00 20.00 N ATOM 190 CA SER A 14 33.294 -5.338 1.498 1.00 20.00 C ATOM 191 C SER A 14 34.593 -4.993 0.758 1.00 20.00 C ATOM 192 O SER A 14 34.804 -5.472 -0.353 1.00 20.00 O ATOM 193 CB SER A 14 32.151 -4.586 0.795 1.00 20.00 C ATOM 194 OG SER A 14 31.100 -4.248 1.673 1.00 20.00 O ATOM 0 H SER A 14 32.847 -4.123 3.139 1.00 20.00 H new ATOM 0 HA SER A 14 33.139 -6.416 1.463 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.545 -3.677 0.340 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.759 -5.203 -0.014 1.00 20.00 H new ATOM 0 HG SER A 14 30.645 -5.064 1.968 1.00 20.00 H new ATOM 200 N GLY A 15 35.433 -4.116 1.329 1.00 20.00 N ATOM 201 CA GLY A 15 36.692 -3.655 0.734 1.00 20.00 C ATOM 202 C GLY A 15 36.547 -2.739 -0.494 1.00 20.00 C ATOM 203 O GLY A 15 37.550 -2.396 -1.117 1.00 20.00 O ATOM 0 H GLY A 15 35.248 -3.698 2.241 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.261 -3.124 1.497 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.279 -4.527 0.448 1.00 20.00 H new ATOM 207 N ARG A 16 35.320 -2.338 -0.857 1.00 20.00 N ATOM 208 CA ARG A 16 35.020 -1.446 -1.986 1.00 20.00 C ATOM 209 C ARG A 16 35.296 0.022 -1.604 1.00 20.00 C ATOM 210 O ARG A 16 34.805 0.447 -0.555 1.00 20.00 O ATOM 211 CB ARG A 16 33.551 -1.660 -2.402 1.00 20.00 C ATOM 212 CG ARG A 16 33.051 -0.712 -3.516 1.00 20.00 C ATOM 213 CD ARG A 16 32.468 -1.450 -4.727 1.00 20.00 C ATOM 214 NE ARG A 16 31.220 -2.168 -4.398 1.00 20.00 N ATOM 215 CZ ARG A 16 30.664 -3.159 -5.087 1.00 20.00 C ATOM 216 NH1 ARG A 16 31.216 -3.620 -6.189 1.00 20.00 N ATOM 217 NH2 ARG A 16 29.539 -3.704 -4.680 1.00 20.00 N ATOM 0 H ARG A 16 34.482 -2.635 -0.357 1.00 20.00 H new ATOM 0 HA ARG A 16 35.666 -1.680 -2.832 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.429 -2.690 -2.738 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.917 -1.534 -1.524 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.291 -0.048 -3.104 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.878 -0.084 -3.846 1.00 20.00 H new ATOM 0 HD2 ARG A 16 32.273 -0.735 -5.526 1.00 20.00 H new ATOM 0 HD3 ARG A 16 33.204 -2.159 -5.106 1.00 20.00 H new ATOM 0 HE ARG A 16 30.733 -1.872 -3.552 1.00 20.00 H new ATOM 0 HH11 ARG A 16 32.088 -3.216 -6.530 1.00 20.00 H new ATOM 0 HH12 ARG A 16 30.772 -4.381 -6.702 1.00 20.00 H new ATOM 0 HH21 ARG A 16 29.087 -3.367 -3.830 1.00 20.00 H new ATOM 0 HH22 ARG A 16 29.118 -4.464 -5.214 1.00 20.00 H new ATOM 231 N PRO A 17 35.997 0.813 -2.448 1.00 20.00 N ATOM 232 CA PRO A 17 36.183 2.256 -2.270 1.00 20.00 C ATOM 233 C PRO A 17 34.911 3.007 -1.810 1.00 20.00 C ATOM 234 O PRO A 17 33.893 2.932 -2.504 1.00 20.00 O ATOM 235 CB PRO A 17 36.684 2.769 -3.626 1.00 20.00 C ATOM 236 CG PRO A 17 37.483 1.586 -4.165 1.00 20.00 C ATOM 237 CD PRO A 17 36.700 0.377 -3.653 1.00 20.00 C ATOM 0 HA PRO A 17 36.892 2.443 -1.464 1.00 20.00 H new ATOM 0 HB2 PRO A 17 35.859 3.034 -4.287 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.304 3.659 -3.517 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.538 1.599 -5.254 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.508 1.589 -3.794 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.995 0.025 -4.406 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.371 -0.453 -3.431 1.00 20.00 H new ATOM 245 N PRO A 18 34.932 3.711 -0.657 1.00 20.00 N ATOM 246 CA PRO A 18 33.785 4.471 -0.158 1.00 20.00 C ATOM 247 C PRO A 18 33.456 5.680 -1.057 1.00 20.00 C ATOM 248 O PRO A 18 34.349 6.481 -1.342 1.00 20.00 O ATOM 249 CB PRO A 18 34.157 4.923 1.259 1.00 20.00 C ATOM 250 CG PRO A 18 35.682 4.877 1.286 1.00 20.00 C ATOM 251 CD PRO A 18 36.028 3.765 0.300 1.00 20.00 C ATOM 0 HA PRO A 18 32.887 3.853 -0.158 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.786 5.927 1.466 1.00 20.00 H new ATOM 0 HB3 PRO A 18 33.726 4.263 2.012 1.00 20.00 H new ATOM 0 HG2 PRO A 18 36.117 5.830 0.984 1.00 20.00 H new ATOM 0 HG3 PRO A 18 36.058 4.658 2.285 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.973 3.971 -0.203 1.00 20.00 H new ATOM 0 HD3 PRO A 18 36.142 2.811 0.815 1.00 20.00 H new ATOM 259 N PRO A 19 32.193 5.851 -1.499 1.00 20.00 N ATOM 260 CA PRO A 19 31.776 7.005 -2.288 1.00 20.00 C ATOM 261 C PRO A 19 31.523 8.228 -1.387 1.00 20.00 C ATOM 262 O PRO A 19 30.406 8.441 -0.911 1.00 20.00 O ATOM 263 CB PRO A 19 30.533 6.529 -3.046 1.00 20.00 C ATOM 264 CG PRO A 19 29.891 5.521 -2.093 1.00 20.00 C ATOM 265 CD PRO A 19 31.077 4.927 -1.327 1.00 20.00 C ATOM 0 HA PRO A 19 32.540 7.346 -2.987 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.858 7.356 -3.268 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.797 6.068 -3.998 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.183 6.004 -1.420 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.341 4.752 -2.636 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.834 4.806 -0.271 1.00 20.00 H new ATOM 0 HD3 PRO A 19 31.330 3.939 -1.711 1.00 20.00 H new