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= -0.329 K(o=-0.33,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.368 -0.993 -2.082 1.00 0.00 N ATOM 35 CA PHE A 3 -22.074 -1.624 -2.306 1.00 0.00 C ATOM 36 C PHE A 3 -21.040 -0.588 -2.732 1.00 0.00 C ATOM 37 O PHE A 3 -19.861 -0.699 -2.396 1.00 0.00 O ATOM 38 CB PHE A 3 -22.191 -2.717 -3.370 1.00 0.00 C ATOM 39 CG PHE A 3 -21.199 -3.830 -3.188 1.00 0.00 C ATOM 40 CD1 PHE A 3 -21.259 -4.646 -2.071 1.00 0.00 C ATOM 41 CD2 PHE A 3 -20.211 -4.061 -4.131 1.00 0.00 C ATOM 42 CE1 PHE A 3 -20.350 -5.670 -1.894 1.00 0.00 C ATOM 43 CE2 PHE A 3 -19.299 -5.085 -3.960 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.369 -5.891 -2.841 1.00 0.00 C ATOM 0 HA PHE A 3 -21.748 -2.078 -1.370 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.199 -3.131 -3.347 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.051 -2.272 -4.355 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -22.026 -4.479 -1.329 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.153 -3.434 -5.009 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -20.406 -6.297 -1.017 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -18.532 -5.255 -4.701 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.658 -6.693 -2.706 1.00 0.00 H new ATOM 54 N ALA A 4 -21.492 0.419 -3.474 1.00 0.00 N ATOM 55 CA ALA A 4 -20.609 1.479 -3.942 1.00 0.00 C ATOM 56 C ALA A 4 -20.112 2.320 -2.773 1.00 0.00 C ATOM 57 O ALA A 4 -18.940 2.695 -2.718 1.00 0.00 O ATOM 58 CB ALA A 4 -21.324 2.352 -4.963 1.00 0.00 C ATOM 0 H ALA A 4 -22.465 0.522 -3.763 1.00 0.00 H new ATOM 0 HA ALA A 4 -19.745 1.020 -4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -20.651 3.139 -5.303 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -21.628 1.742 -5.814 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.205 2.801 -4.505 1.00 0.00 H new ATOM 64 N GLU A 5 -21.013 2.614 -1.839 1.00 0.00 N ATOM 65 CA GLU A 5 -20.662 3.401 -0.664 1.00 0.00 C ATOM 66 C GLU A 5 -19.640 2.655 0.184 1.00 0.00 C ATOM 67 O GLU A 5 -18.755 3.262 0.787 1.00 0.00 O ATOM 68 CB GLU A 5 -21.910 3.711 0.167 1.00 0.00 C ATOM 69 CG GLU A 5 -22.880 4.658 -0.521 1.00 0.00 C ATOM 70 CD GLU A 5 -22.263 6.009 -0.822 1.00 0.00 C ATOM 71 OE1 GLU A 5 -22.295 6.888 0.065 1.00 0.00 O ATOM 72 OE2 GLU A 5 -21.746 6.189 -1.944 1.00 0.00 O ATOM 0 H GLU A 5 -21.989 2.319 -1.874 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.224 4.342 -0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.426 2.778 0.394 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.604 4.146 1.118 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -23.226 4.206 -1.451 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.757 4.796 0.111 1.00 0.00 H new ATOM 79 N LEU A 6 -19.768 1.332 0.222 1.00 0.00 N ATOM 80 CA LEU A 6 -18.849 0.500 0.987 1.00 0.00 C ATOM 81 C LEU A 6 -17.630 0.155 0.142 1.00 0.00 C ATOM 82 O LEU A 6 -16.621 -0.324 0.656 1.00 0.00 O ATOM 83 CB LEU A 6 -19.544 -0.783 1.451 1.00 0.00 C ATOM 84 CG LEU A 6 -18.798 -1.572 2.531 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.768 -2.079 3.587 1.00 0.00 C ATOM 86 CD2 LEU A 6 -18.033 -2.734 1.913 1.00 0.00 C ATOM 0 H LEU A 6 -20.498 0.815 -0.268 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.527 1.058 1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.533 -0.525 1.829 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.692 -1.431 0.587 1.00 0.00 H new ATOM 0 HG LEU A 6 -18.083 -0.904 3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.220 -2.637 4.346 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.273 -1.233 4.053 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.506 -2.731 3.120 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.509 -3.282 2.696 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.731 -3.401 1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.310 -2.351 1.193 1.00 0.00 H new ATOM 98 N GLY A 7 -17.731 0.413 -1.158 1.00 0.00 N ATOM 99 CA GLY A 7 -16.633 0.123 -2.060 1.00 0.00 C ATOM 100 C GLY A 7 -15.433 1.016 -1.822 1.00 0.00 C ATOM 101 O GLY A 7 -14.303 0.539 -1.766 1.00 0.00 O ATOM 0 H GLY A 7 -18.555 0.818 -1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.335 -0.919 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.972 0.242 -3.089 1.00 0.00 H new ATOM 105 N MET A 8 -15.679 2.314 -1.679 1.00 0.00 N ATOM 106 CA MET A 8 -14.606 3.277 -1.453 1.00 0.00 C ATOM 107 C MET A 8 -13.967 3.084 -0.081 1.00 0.00 C ATOM 108 O MET A 8 -12.744 3.052 0.041 1.00 0.00 O ATOM 109 CB MET A 8 -15.141 4.706 -1.581 1.00 0.00 C ATOM 110 CG MET A 8 -15.611 5.059 -2.984 1.00 0.00 C ATOM 111 SD MET A 8 -14.267 5.073 -4.185 1.00 0.00 S ATOM 112 CE MET A 8 -15.124 5.651 -5.647 1.00 0.00 C ATOM 0 H MET A 8 -16.612 2.724 -1.716 1.00 0.00 H new ATOM 0 HA MET A 8 -13.842 3.108 -2.212 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.970 4.838 -0.886 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.360 5.405 -1.282 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.368 4.341 -3.300 1.00 0.00 H new ATOM 0 HG3 MET A 8 -16.088 6.039 -2.967 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.423 5.713 -6.479 1.00 0.00 H new ATOM 0 HE2 MET A 8 -15.925 4.956 -5.898 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.547 6.637 -5.455 1.00 0.00 H new ATOM 122 N ALA A 9 -14.797 2.958 0.948 1.00 0.00 N ATOM 123 CA ALA A 9 -14.305 2.774 2.309 1.00 0.00 C ATOM 124 C ALA A 9 -13.496 1.486 2.438 1.00 0.00 C ATOM 125 O ALA A 9 -12.423 1.474 3.042 1.00 0.00 O ATOM 126 CB ALA A 9 -15.467 2.769 3.291 1.00 0.00 C ATOM 0 H ALA A 9 -15.813 2.980 0.866 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.644 3.608 2.544 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.087 2.631 4.303 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.999 3.718 3.229 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -16.148 1.954 3.045 1.00 0.00 H new ATOM 132 N PHE A 10 -14.018 0.408 1.866 1.00 0.00 N ATOM 133 CA PHE A 10 -13.353 -0.890 1.917 1.00 0.00 C ATOM 134 C PHE A 10 -12.075 -0.892 1.081 1.00 0.00 C ATOM 135 O PHE A 10 -11.049 -1.419 1.509 1.00 0.00 O ATOM 136 CB PHE A 10 -14.314 -1.983 1.438 1.00 0.00 C ATOM 137 CG PHE A 10 -13.657 -3.297 1.117 1.00 0.00 C ATOM 138 CD1 PHE A 10 -13.892 -3.913 -0.101 1.00 0.00 C ATOM 139 CD2 PHE A 10 -12.813 -3.915 2.026 1.00 0.00 C ATOM 140 CE1 PHE A 10 -13.296 -5.121 -0.409 1.00 0.00 C ATOM 141 CE2 PHE A 10 -12.214 -5.124 1.724 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.456 -5.728 0.505 1.00 0.00 C ATOM 0 H PHE A 10 -14.903 0.406 1.359 1.00 0.00 H new ATOM 0 HA PHE A 10 -13.069 -1.092 2.950 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.069 -2.147 2.207 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.836 -1.626 0.550 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -14.549 -3.444 -0.818 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -12.621 -3.447 2.980 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.486 -5.590 -1.363 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.558 -5.596 2.440 1.00 0.00 H new ATOM 0 HZ PHE A 10 -11.990 -6.673 0.267 1.00 0.00 H new ATOM 152 N TRP A 11 -12.139 -0.305 -0.110 1.00 0.00 N ATOM 153 CA TRP A 11 -10.975 -0.248 -0.987 1.00 0.00 C ATOM 154 C TRP A 11 -9.867 0.598 -0.372 1.00 0.00 C ATOM 155 O TRP A 11 -8.691 0.246 -0.450 1.00 0.00 O ATOM 156 CB TRP A 11 -11.356 0.305 -2.361 1.00 0.00 C ATOM 157 CG TRP A 11 -11.640 -0.766 -3.369 1.00 0.00 C ATOM 158 CD1 TRP A 11 -12.843 -1.055 -3.945 1.00 0.00 C ATOM 159 CD2 TRP A 11 -10.699 -1.696 -3.916 1.00 0.00 C ATOM 160 NE1 TRP A 11 -12.707 -2.103 -4.822 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.400 -2.515 -4.821 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.331 -1.914 -3.731 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -10.779 -3.535 -5.538 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -8.716 -2.927 -4.443 1.00 0.00 C ATOM 165 CH2 TRP A 11 -9.440 -3.726 -5.337 1.00 0.00 C ATOM 0 H TRP A 11 -12.978 0.135 -0.488 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.604 -1.265 -1.110 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.235 0.941 -2.259 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.547 0.936 -2.729 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -13.767 -0.535 -3.741 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -13.456 -2.509 -5.383 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -8.765 -1.302 -3.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.335 -4.153 -6.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.659 -3.105 -4.308 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -8.930 -4.509 -5.879 1.00 0.00 H new ATOM 176 N HIS A 12 -10.249 1.715 0.236 1.00 0.00 N ATOM 177 CA HIS A 12 -9.286 2.609 0.869 1.00 0.00 C ATOM 178 C HIS A 12 -8.661 1.955 2.098 1.00 0.00 C ATOM 179 O HIS A 12 -7.462 2.089 2.341 1.00 0.00 O ATOM 180 CB HIS A 12 -9.959 3.927 1.258 1.00 0.00 C ATOM 181 CG HIS A 12 -10.263 4.811 0.089 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.565 4.343 -1.171 1.00 0.00 N ATOM 183 CD2 HIS A 12 -10.307 6.166 0.004 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.776 5.403 -1.964 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.633 6.532 -1.299 1.00 0.00 N ATOM 0 H HIS A 12 -11.219 2.023 0.304 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.493 2.816 0.150 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.886 3.709 1.789 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.313 4.465 1.952 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.119 6.851 0.818 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.030 5.340 -3.012 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.739 7.479 -1.664 1.00 0.00 H new ATOM 193 N ASP A 13 -9.483 1.249 2.870 1.00 0.00 N ATOM 194 CA ASP A 13 -9.011 0.580 4.077 1.00 0.00 C ATOM 195 C ASP A 13 -8.058 -0.562 3.739 1.00 0.00 C ATOM 196 O ASP A 13 -7.030 -0.733 4.392 1.00 0.00 O ATOM 197 CB ASP A 13 -10.195 0.050 4.888 1.00 0.00 C ATOM 198 CG ASP A 13 -9.758 -0.638 6.167 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.550 0.065 7.179 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.627 -1.880 6.157 1.00 0.00 O ATOM 0 H ASP A 13 -10.478 1.126 2.681 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.467 1.312 4.674 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.863 0.876 5.133 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.765 -0.651 4.278 1.00 0.00 H new ATOM 205 N LEU A 14 -8.404 -1.344 2.719 1.00 0.00 N ATOM 206 CA LEU A 14 -7.565 -2.463 2.302 1.00 0.00 C ATOM 207 C LEU A 14 -6.315 -1.968 1.584 1.00 0.00 C ATOM 208 O LEU A 14 -5.268 -2.610 1.633 1.00 0.00 O ATOM 209 CB LEU A 14 -8.351 -3.441 1.417 1.00 0.00 C ATOM 210 CG LEU A 14 -8.540 -3.028 -0.043 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.339 -3.451 -0.873 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.815 -3.641 -0.603 1.00 0.00 C ATOM 0 H LEU A 14 -9.255 -1.224 2.169 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.251 -2.998 3.198 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.843 -4.405 1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.335 -3.590 1.861 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.626 -1.942 -0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.489 -3.150 -1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.440 -2.973 -0.483 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.225 -4.534 -0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.938 -3.339 -1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.752 -4.728 -0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.670 -3.296 -0.022 1.00 0.00 H new ATOM 224 N ALA A 15 -6.434 -0.828 0.911 1.00 0.00 N ATOM 225 CA ALA A 15 -5.315 -0.251 0.172 1.00 0.00 C ATOM 226 C ALA A 15 -4.236 0.285 1.107 1.00 0.00 C ATOM 227 O ALA A 15 -3.050 0.216 0.793 1.00 0.00 O ATOM 228 CB ALA A 15 -5.802 0.851 -0.758 1.00 0.00 C ATOM 0 H ALA A 15 -7.295 -0.284 0.862 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.871 -1.048 -0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.955 1.270 -1.301 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.519 0.438 -1.467 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.282 1.636 -0.173 1.00 0.00 H new ATOM 234 N ALA A 16 -4.652 0.824 2.249 1.00 0.00 N ATOM 235 CA ALA A 16 -3.714 1.385 3.220 1.00 0.00 C ATOM 236 C ALA A 16 -2.536 0.437 3.489 1.00 0.00 C ATOM 237 O ALA A 16 -1.380 0.836 3.345 1.00 0.00 O ATOM 238 CB ALA A 16 -4.440 1.745 4.512 1.00 0.00 C ATOM 0 H ALA A 16 -5.632 0.885 2.526 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.296 2.297 2.793 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.729 2.161 5.225 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.215 2.481 4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.896 0.850 4.935 1.00 0.00 H new ATOM 244 N PRO A 17 -2.800 -0.829 3.883 1.00 0.00 N ATOM 245 CA PRO A 17 -1.735 -1.805 4.151 1.00 0.00 C ATOM 246 C PRO A 17 -1.064 -2.309 2.874 1.00 0.00 C ATOM 247 O PRO A 17 0.088 -2.743 2.898 1.00 0.00 O ATOM 248 CB PRO A 17 -2.476 -2.949 4.844 1.00 0.00 C ATOM 249 CG PRO A 17 -3.871 -2.864 4.336 1.00 0.00 C ATOM 250 CD PRO A 17 -4.141 -1.403 4.118 1.00 0.00 C ATOM 0 HA PRO A 17 -0.928 -1.372 4.742 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.027 -3.913 4.605 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.443 -2.842 5.928 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.984 -3.425 3.408 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.574 -3.289 5.052 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.801 -1.241 3.266 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.623 -0.951 4.985 1.00 0.00 H new ATOM 258 N VAL A 18 -1.792 -2.250 1.763 1.00 0.00 N ATOM 259 CA VAL A 18 -1.270 -2.708 0.478 1.00 0.00 C ATOM 260 C VAL A 18 -0.181 -1.774 -0.043 1.00 0.00 C ATOM 261 O VAL A 18 0.890 -2.221 -0.455 1.00 0.00 O ATOM 262 CB VAL A 18 -2.398 -2.816 -0.572 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.831 -3.090 -1.958 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.391 -3.900 -0.177 1.00 0.00 C ATOM 0 H VAL A 18 -2.745 -1.890 1.726 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.838 -3.695 0.641 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.921 -1.860 -0.605 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.647 -3.161 -2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.164 -2.277 -2.245 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.276 -4.028 -1.945 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.179 -3.963 -0.928 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.876 -4.858 -0.111 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.830 -3.656 0.790 1.00 0.00 H new ATOM 274 N ILE A 19 -0.464 -0.478 -0.022 1.00 0.00 N ATOM 275 CA ILE A 19 0.479 0.526 -0.494 1.00 0.00 C ATOM 276 C ILE A 19 1.672 0.652 0.446 1.00 0.00 C ATOM 277 O ILE A 19 2.813 0.782 0.002 1.00 0.00 O ATOM 278 CB ILE A 19 -0.202 1.900 -0.632 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.473 1.774 -1.473 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.755 2.908 -1.254 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.455 2.905 -1.261 1.00 0.00 C ATOM 0 H ILE A 19 -1.346 -0.096 0.320 1.00 0.00 H new ATOM 0 HA ILE A 19 0.832 0.198 -1.472 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.476 2.257 0.361 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.199 1.735 -2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.963 0.830 -1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.258 3.874 -1.344 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.636 3.011 -0.621 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.057 2.561 -2.242 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.331 2.749 -1.890 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.759 2.931 -0.215 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.983 3.851 -1.526 1.00 0.00 H new ATOM 293 N ALA A 20 1.401 0.615 1.747 1.00 0.00 N ATOM 294 CA ALA A 20 2.453 0.727 2.750 1.00 0.00 C ATOM 295 C ALA A 20 3.410 -0.458 2.682 1.00 0.00 C ATOM 296 O ALA A 20 4.611 -0.312 2.911 1.00 0.00 O ATOM 297 CB ALA A 20 1.846 0.840 4.140 1.00 0.00 C ATOM 0 H ALA A 20 0.462 0.508 2.131 1.00 0.00 H new ATOM 0 HA ALA A 20 3.025 1.631 2.540 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.643 0.923 4.879 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.212 1.725 4.189 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.248 -0.047 4.349 1.00 0.00 H new ATOM 303 N GLY A 21 2.871 -1.633 2.367 1.00 0.00 N ATOM 304 CA GLY A 21 3.695 -2.825 2.277 1.00 0.00 C ATOM 305 C GLY A 21 4.651 -2.782 1.102 1.00 0.00 C ATOM 306 O GLY A 21 5.832 -3.103 1.241 1.00 0.00 O ATOM 0 H GLY A 21 1.881 -1.780 2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.264 -2.940 3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.053 -3.701 2.187 1.00 0.00 H new