USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 134 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 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.498 K(o=-0.5,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 23.272 -0.329 1.548 1.00 0.00 N ATOM 35 CA PHE A 3 22.035 -1.006 1.915 1.00 0.00 C ATOM 36 C PHE A 3 21.012 -0.005 2.438 1.00 0.00 C ATOM 37 O PHE A 3 19.809 -0.177 2.250 1.00 0.00 O ATOM 38 CB PHE A 3 22.302 -2.082 2.967 1.00 0.00 C ATOM 39 CG PHE A 3 21.362 -3.249 2.868 1.00 0.00 C ATOM 40 CD1 PHE A 3 20.423 -3.491 3.857 1.00 0.00 C ATOM 41 CD2 PHE A 3 21.418 -4.101 1.778 1.00 0.00 C ATOM 42 CE1 PHE A 3 19.556 -4.564 3.759 1.00 0.00 C ATOM 43 CE2 PHE A 3 20.556 -5.173 1.675 1.00 0.00 C ATOM 44 CZ PHE A 3 19.623 -5.406 2.666 1.00 0.00 C ATOM 0 HA PHE A 3 21.632 -1.484 1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.327 -2.439 2.861 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.219 -1.640 3.960 1.00 0.00 H new ATOM 0 HD1 PHE A 3 20.367 -2.835 4.713 1.00 0.00 H new ATOM 0 HD2 PHE A 3 22.145 -3.924 0.999 1.00 0.00 H new ATOM 0 HE1 PHE A 3 18.828 -4.743 4.536 1.00 0.00 H new ATOM 0 HE2 PHE A 3 20.611 -5.830 0.820 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.947 -6.245 2.587 1.00 0.00 H new ATOM 54 N ALA A 4 21.501 1.038 3.102 1.00 0.00 N ATOM 55 CA ALA A 4 20.630 2.071 3.651 1.00 0.00 C ATOM 56 C ALA A 4 20.001 2.903 2.538 1.00 0.00 C ATOM 57 O ALA A 4 18.811 3.215 2.583 1.00 0.00 O ATOM 58 CB ALA A 4 21.407 2.965 4.607 1.00 0.00 C ATOM 0 H ALA A 4 22.495 1.190 3.273 1.00 0.00 H new ATOM 0 HA ALA A 4 19.828 1.581 4.203 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.744 3.731 5.009 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.805 2.364 5.425 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.229 3.441 4.073 1.00 0.00 H new ATOM 64 N GLU A 5 20.805 3.256 1.538 1.00 0.00 N ATOM 65 CA GLU A 5 20.318 4.049 0.414 1.00 0.00 C ATOM 66 C GLU A 5 19.328 3.246 -0.419 1.00 0.00 C ATOM 67 O GLU A 5 18.428 3.807 -1.045 1.00 0.00 O ATOM 68 CB GLU A 5 21.483 4.520 -0.460 1.00 0.00 C ATOM 69 CG GLU A 5 22.368 5.555 0.215 1.00 0.00 C ATOM 70 CD GLU A 5 21.616 6.822 0.575 1.00 0.00 C ATOM 71 OE1 GLU A 5 21.137 6.922 1.724 1.00 0.00 O ATOM 72 OE2 GLU A 5 21.505 7.713 -0.293 1.00 0.00 O ATOM 0 H GLU A 5 21.792 3.006 1.484 1.00 0.00 H new ATOM 0 HA GLU A 5 19.807 4.925 0.813 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.091 3.658 -0.736 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.087 4.940 -1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 5 22.800 5.124 1.118 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.197 5.805 -0.447 1.00 0.00 H new ATOM 79 N LEU A 6 19.501 1.928 -0.423 1.00 0.00 N ATOM 80 CA LEU A 6 18.614 1.046 -1.171 1.00 0.00 C ATOM 81 C LEU A 6 17.488 0.551 -0.272 1.00 0.00 C ATOM 82 O LEU A 6 16.493 0.010 -0.747 1.00 0.00 O ATOM 83 CB LEU A 6 19.394 -0.146 -1.735 1.00 0.00 C ATOM 84 CG LEU A 6 18.695 -0.909 -2.865 1.00 0.00 C ATOM 85 CD1 LEU A 6 19.705 -1.352 -3.912 1.00 0.00 C ATOM 86 CD2 LEU A 6 17.946 -2.113 -2.314 1.00 0.00 C ATOM 0 H LEU A 6 20.246 1.449 0.083 1.00 0.00 H new ATOM 0 HA LEU A 6 18.186 1.608 -2.001 1.00 0.00 H new ATOM 0 HB2 LEU A 6 20.357 0.211 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.600 -0.842 -0.922 1.00 0.00 H new ATOM 0 HG LEU A 6 17.976 -0.239 -3.336 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.191 -1.892 -4.707 1.00 0.00 H new ATOM 0 HD12 LEU A 6 20.203 -0.477 -4.330 1.00 0.00 H new ATOM 0 HD13 LEU A 6 20.446 -2.004 -3.450 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.456 -2.642 -3.131 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.648 -2.783 -1.818 1.00 0.00 H new ATOM 0 HD23 LEU A 6 17.196 -1.778 -1.597 1.00 0.00 H new ATOM 98 N GLY A 7 17.649 0.760 1.031 1.00 0.00 N ATOM 99 CA GLY A 7 16.643 0.323 1.982 1.00 0.00 C ATOM 100 C GLY A 7 15.351 1.108 1.875 1.00 0.00 C ATOM 101 O GLY A 7 14.268 0.526 1.860 1.00 0.00 O ATOM 0 H GLY A 7 18.458 1.224 1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.434 -0.735 1.822 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.039 0.420 2.993 1.00 0.00 H new ATOM 105 N MET A 8 15.464 2.429 1.801 1.00 0.00 N ATOM 106 CA MET A 8 14.290 3.291 1.704 1.00 0.00 C ATOM 107 C MET A 8 13.609 3.152 0.347 1.00 0.00 C ATOM 108 O MET A 8 12.386 3.063 0.267 1.00 0.00 O ATOM 109 CB MET A 8 14.681 4.750 1.945 1.00 0.00 C ATOM 110 CG MET A 8 15.288 4.998 3.316 1.00 0.00 C ATOM 111 SD MET A 8 14.152 4.603 4.659 1.00 0.00 S ATOM 112 CE MET A 8 15.228 4.797 6.078 1.00 0.00 C ATOM 0 H MET A 8 16.354 2.927 1.806 1.00 0.00 H new ATOM 0 HA MET A 8 13.583 2.977 2.472 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.394 5.058 1.180 1.00 0.00 H new ATOM 0 HB3 MET A 8 13.798 5.378 1.829 1.00 0.00 H new ATOM 0 HG2 MET A 8 16.193 4.399 3.422 1.00 0.00 H new ATOM 0 HG3 MET A 8 15.587 6.043 3.393 1.00 0.00 H new ATOM 0 HE1 MET A 8 14.669 4.586 6.990 1.00 0.00 H new ATOM 0 HE2 MET A 8 16.066 4.104 5.997 1.00 0.00 H new ATOM 0 HE3 MET A 8 15.605 5.819 6.112 1.00 0.00 H new ATOM 122 N ALA A 9 14.404 3.139 -0.717 1.00 0.00 N ATOM 123 CA ALA A 9 13.867 3.009 -2.067 1.00 0.00 C ATOM 124 C ALA A 9 13.161 1.670 -2.249 1.00 0.00 C ATOM 125 O ALA A 9 12.078 1.601 -2.828 1.00 0.00 O ATOM 126 CB ALA A 9 14.977 3.167 -3.095 1.00 0.00 C ATOM 0 H ALA A 9 15.420 3.217 -0.672 1.00 0.00 H new ATOM 0 HA ALA A 9 13.133 3.801 -2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.561 3.068 -4.098 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.435 4.150 -2.988 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.732 2.396 -2.937 1.00 0.00 H new ATOM 132 N PHE A 10 13.786 0.609 -1.751 1.00 0.00 N ATOM 133 CA PHE A 10 13.226 -0.734 -1.856 1.00 0.00 C ATOM 134 C PHE A 10 11.984 -0.887 -0.980 1.00 0.00 C ATOM 135 O PHE A 10 10.969 -1.423 -1.423 1.00 0.00 O ATOM 136 CB PHE A 10 14.287 -1.771 -1.472 1.00 0.00 C ATOM 137 CG PHE A 10 13.753 -3.156 -1.235 1.00 0.00 C ATOM 138 CD1 PHE A 10 14.085 -3.841 -0.078 1.00 0.00 C ATOM 139 CD2 PHE A 10 12.925 -3.773 -2.162 1.00 0.00 C ATOM 140 CE1 PHE A 10 13.603 -5.115 0.153 1.00 0.00 C ATOM 141 CE2 PHE A 10 12.439 -5.048 -1.936 1.00 0.00 C ATOM 142 CZ PHE A 10 12.779 -5.720 -0.777 1.00 0.00 C ATOM 0 H PHE A 10 14.684 0.653 -1.269 1.00 0.00 H new ATOM 0 HA PHE A 10 12.922 -0.900 -2.890 1.00 0.00 H new ATOM 0 HB2 PHE A 10 15.036 -1.815 -2.263 1.00 0.00 H new ATOM 0 HB3 PHE A 10 14.796 -1.433 -0.570 1.00 0.00 H new ATOM 0 HD1 PHE A 10 14.729 -3.374 0.653 1.00 0.00 H new ATOM 0 HD2 PHE A 10 12.657 -3.252 -3.069 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.870 -5.638 1.060 1.00 0.00 H new ATOM 0 HE2 PHE A 10 11.795 -5.518 -2.664 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.401 -6.716 -0.599 1.00 0.00 H new ATOM 152 N TRP A 11 12.069 -0.421 0.263 1.00 0.00 N ATOM 153 CA TRP A 11 10.943 -0.515 1.187 1.00 0.00 C ATOM 154 C TRP A 11 9.748 0.287 0.684 1.00 0.00 C ATOM 155 O TRP A 11 8.610 -0.171 0.754 1.00 0.00 O ATOM 156 CB TRP A 11 11.345 -0.041 2.584 1.00 0.00 C ATOM 157 CG TRP A 11 11.776 -1.159 3.486 1.00 0.00 C ATOM 158 CD1 TRP A 11 13.027 -1.374 3.991 1.00 0.00 C ATOM 159 CD2 TRP A 11 10.955 -2.221 3.986 1.00 0.00 C ATOM 160 NE1 TRP A 11 13.031 -2.499 4.778 1.00 0.00 N ATOM 161 CE2 TRP A 11 11.772 -3.037 4.791 1.00 0.00 C ATOM 162 CE3 TRP A 11 9.606 -2.559 3.834 1.00 0.00 C ATOM 163 CZ2 TRP A 11 11.286 -4.169 5.440 1.00 0.00 C ATOM 164 CZ3 TRP A 11 9.125 -3.684 4.478 1.00 0.00 C ATOM 165 CH2 TRP A 11 9.962 -4.476 5.273 1.00 0.00 C ATOM 0 H TRP A 11 12.901 0.023 0.652 1.00 0.00 H new ATOM 0 HA TRP A 11 10.651 -1.564 1.244 1.00 0.00 H new ATOM 0 HB2 TRP A 11 12.158 0.680 2.496 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.504 0.481 3.040 1.00 0.00 H new ATOM 0 HD1 TRP A 11 13.887 -0.750 3.799 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.841 -2.873 5.273 1.00 0.00 H new ATOM 0 HE3 TRP A 11 8.952 -1.952 3.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 11.930 -4.783 6.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.086 -3.956 4.366 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.555 -5.347 5.765 1.00 0.00 H new ATOM 176 N HIS A 12 10.013 1.487 0.182 1.00 0.00 N ATOM 177 CA HIS A 12 8.956 2.347 -0.337 1.00 0.00 C ATOM 178 C HIS A 12 8.354 1.765 -1.613 1.00 0.00 C ATOM 179 O HIS A 12 7.141 1.816 -1.816 1.00 0.00 O ATOM 180 CB HIS A 12 9.493 3.755 -0.599 1.00 0.00 C ATOM 181 CG HIS A 12 9.796 4.517 0.655 1.00 0.00 C ATOM 182 ND1 HIS A 12 10.223 3.930 1.825 1.00 0.00 N ATOM 183 CD2 HIS A 12 9.723 5.849 0.910 1.00 0.00 C ATOM 184 CE1 HIS A 12 10.393 4.900 2.734 1.00 0.00 C ATOM 185 NE2 HIS A 12 10.103 6.083 2.229 1.00 0.00 N ATOM 0 H HIS A 12 10.950 1.887 0.123 1.00 0.00 H new ATOM 0 HA HIS A 12 8.169 2.405 0.415 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.399 3.685 -1.201 1.00 0.00 H new ATOM 0 HB3 HIS A 12 8.763 4.311 -1.186 1.00 0.00 H new ATOM 0 HD2 HIS A 12 9.419 6.606 0.202 1.00 0.00 H new ATOM 0 HE1 HIS A 12 10.724 4.734 3.748 1.00 0.00 H new ATOM 0 HE2 HIS A 12 10.148 6.983 2.706 1.00 0.00 H new ATOM 193 N ASP A 13 9.210 1.214 -2.471 1.00 0.00 N ATOM 194 CA ASP A 13 8.759 0.629 -3.729 1.00 0.00 C ATOM 195 C ASP A 13 7.892 -0.602 -3.487 1.00 0.00 C ATOM 196 O ASP A 13 6.868 -0.783 -4.143 1.00 0.00 O ATOM 197 CB ASP A 13 9.958 0.254 -4.603 1.00 0.00 C ATOM 198 CG ASP A 13 9.538 -0.340 -5.933 1.00 0.00 C ATOM 199 OD1 ASP A 13 9.387 0.429 -6.906 1.00 0.00 O ATOM 200 OD2 ASP A 13 9.359 -1.574 -6.002 1.00 0.00 O ATOM 0 H ASP A 13 10.217 1.161 -2.318 1.00 0.00 H new ATOM 0 HA ASP A 13 8.157 1.377 -4.246 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.567 1.140 -4.780 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.584 -0.462 -4.070 1.00 0.00 H new ATOM 205 N LEU A 14 8.309 -1.450 -2.548 1.00 0.00 N ATOM 206 CA LEU A 14 7.556 -2.660 -2.228 1.00 0.00 C ATOM 207 C LEU A 14 6.291 -2.318 -1.454 1.00 0.00 C ATOM 208 O LEU A 14 5.285 -3.016 -1.554 1.00 0.00 O ATOM 209 CB LEU A 14 8.420 -3.650 -1.437 1.00 0.00 C ATOM 210 CG LEU A 14 8.602 -3.345 0.050 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.470 -3.956 0.861 1.00 0.00 C ATOM 212 CD2 LEU A 14 9.946 -3.870 0.532 1.00 0.00 C ATOM 0 H LEU A 14 9.159 -1.322 -1.999 1.00 0.00 H new ATOM 0 HA LEU A 14 7.268 -3.135 -3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.979 -4.642 -1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.405 -3.693 -1.902 1.00 0.00 H new ATOM 0 HG LEU A 14 8.579 -2.264 0.190 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.615 -3.729 1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.519 -3.541 0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.463 -5.037 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.065 -3.647 1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.991 -4.949 0.381 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.747 -3.391 -0.031 1.00 0.00 H new ATOM 224 N ALA A 15 6.354 -1.242 -0.680 1.00 0.00 N ATOM 225 CA ALA A 15 5.220 -0.805 0.124 1.00 0.00 C ATOM 226 C ALA A 15 4.097 -0.248 -0.744 1.00 0.00 C ATOM 227 O ALA A 15 2.922 -0.414 -0.425 1.00 0.00 O ATOM 228 CB ALA A 15 5.664 0.230 1.146 1.00 0.00 C ATOM 0 H ALA A 15 7.182 -0.654 -0.592 1.00 0.00 H new ATOM 0 HA ALA A 15 4.830 -1.677 0.649 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.806 0.547 1.739 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.417 -0.206 1.802 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.087 1.092 0.630 1.00 0.00 H new ATOM 234 N ALA A 16 4.462 0.419 -1.835 1.00 0.00 N ATOM 235 CA ALA A 16 3.478 1.012 -2.738 1.00 0.00 C ATOM 236 C ALA A 16 2.363 0.020 -3.103 1.00 0.00 C ATOM 237 O ALA A 16 1.184 0.321 -2.910 1.00 0.00 O ATOM 238 CB ALA A 16 4.161 1.557 -3.986 1.00 0.00 C ATOM 0 H ALA A 16 5.432 0.563 -2.116 1.00 0.00 H new ATOM 0 HA ALA A 16 3.004 1.842 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.414 1.995 -4.648 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.885 2.320 -3.701 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.673 0.746 -4.504 1.00 0.00 H new ATOM 244 N PRO A 17 2.706 -1.175 -3.635 1.00 0.00 N ATOM 245 CA PRO A 17 1.704 -2.185 -4.005 1.00 0.00 C ATOM 246 C PRO A 17 1.071 -2.853 -2.788 1.00 0.00 C ATOM 247 O PRO A 17 -0.066 -3.322 -2.847 1.00 0.00 O ATOM 248 CB PRO A 17 2.513 -3.206 -4.806 1.00 0.00 C ATOM 249 CG PRO A 17 3.902 -3.082 -4.290 1.00 0.00 C ATOM 250 CD PRO A 17 4.079 -1.634 -3.932 1.00 0.00 C ATOM 0 HA PRO A 17 0.871 -1.747 -4.555 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.127 -4.215 -4.664 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.468 -2.995 -5.875 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.054 -3.721 -3.420 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.628 -3.390 -5.043 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.737 -1.512 -3.071 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.521 -1.070 -4.753 1.00 0.00 H new ATOM 258 N VAL A 18 1.813 -2.895 -1.685 1.00 0.00 N ATOM 259 CA VAL A 18 1.325 -3.509 -0.454 1.00 0.00 C ATOM 260 C VAL A 18 0.174 -2.702 0.137 1.00 0.00 C ATOM 261 O VAL A 18 -0.870 -3.251 0.492 1.00 0.00 O ATOM 262 CB VAL A 18 2.454 -3.630 0.593 1.00 0.00 C ATOM 263 CG1 VAL A 18 1.902 -4.054 1.946 1.00 0.00 C ATOM 264 CG2 VAL A 18 3.519 -4.609 0.119 1.00 0.00 C ATOM 0 H VAL A 18 2.755 -2.511 -1.619 1.00 0.00 H new ATOM 0 HA VAL A 18 0.969 -4.507 -0.708 1.00 0.00 H new ATOM 0 HB VAL A 18 2.913 -2.648 0.709 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.718 -4.131 2.664 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.182 -3.313 2.294 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.409 -5.022 1.851 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.306 -4.681 0.869 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.070 -5.591 -0.032 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.945 -4.257 -0.821 1.00 0.00 H new ATOM 274 N ILE A 19 0.378 -1.395 0.239 1.00 0.00 N ATOM 275 CA ILE A 19 -0.627 -0.495 0.785 1.00 0.00 C ATOM 276 C ILE A 19 -1.813 -0.355 -0.163 1.00 0.00 C ATOM 277 O ILE A 19 -2.959 -0.261 0.271 1.00 0.00 O ATOM 278 CB ILE A 19 -0.026 0.898 1.054 1.00 0.00 C ATOM 279 CG1 ILE A 19 1.231 0.770 1.918 1.00 0.00 C ATOM 280 CG2 ILE A 19 -1.049 1.801 1.727 1.00 0.00 C ATOM 281 CD1 ILE A 19 2.156 1.961 1.819 1.00 0.00 C ATOM 0 H ILE A 19 1.239 -0.932 -0.052 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.973 -0.926 1.724 1.00 0.00 H new ATOM 0 HB ILE A 19 0.250 1.349 0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.935 0.636 2.958 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.775 -0.128 1.623 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.606 2.780 1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.919 1.911 1.080 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.356 1.360 2.675 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.025 1.801 2.457 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.482 2.084 0.786 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.629 2.859 2.142 1.00 0.00 H new ATOM 293 N ALA A 20 -1.525 -0.342 -1.461 1.00 0.00 N ATOM 294 CA ALA A 20 -2.563 -0.207 -2.476 1.00 0.00 C ATOM 295 C ALA A 20 -3.496 -1.414 -2.484 1.00 0.00 C ATOM 296 O ALA A 20 -4.698 -1.277 -2.714 1.00 0.00 O ATOM 297 CB ALA A 20 -1.933 -0.022 -3.847 1.00 0.00 C ATOM 0 H ALA A 20 -0.579 -0.424 -1.835 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.158 0.673 -2.232 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.717 0.078 -4.597 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.316 0.876 -3.846 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.314 -0.887 -4.083 1.00 0.00 H new ATOM 303 N GLY A 21 -2.936 -2.595 -2.236 1.00 0.00 N ATOM 304 CA GLY A 21 -3.740 -3.804 -2.224 1.00 0.00 C ATOM 305 C GLY A 21 -4.693 -3.850 -1.046 1.00 0.00 C ATOM 306 O GLY A 21 -5.871 -4.169 -1.206 1.00 0.00 O ATOM 0 H GLY A 21 -1.944 -2.736 -2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.309 -3.868 -3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.084 -4.674 -2.192 1.00 0.00 H new