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= -0.43 K(o=-0.43,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.539 1.199 0.791 1.00 0.00 N ATOM 35 CA PHE A 3 -22.307 1.920 1.073 1.00 0.00 C ATOM 36 C PHE A 3 -21.332 1.028 1.830 1.00 0.00 C ATOM 37 O PHE A 3 -20.120 1.105 1.630 1.00 0.00 O ATOM 38 CB PHE A 3 -22.602 3.182 1.882 1.00 0.00 C ATOM 39 CG PHE A 3 -21.561 4.246 1.714 1.00 0.00 C ATOM 40 CD1 PHE A 3 -20.758 4.628 2.776 1.00 0.00 C ATOM 41 CD2 PHE A 3 -21.382 4.860 0.487 1.00 0.00 C ATOM 42 CE1 PHE A 3 -19.794 5.605 2.616 1.00 0.00 C ATOM 43 CE2 PHE A 3 -20.421 5.837 0.319 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.625 6.211 1.385 1.00 0.00 C ATOM 0 HA PHE A 3 -21.852 2.210 0.126 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.571 3.580 1.582 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.678 2.920 2.937 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -20.887 4.157 3.739 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -22.001 4.572 -0.349 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -19.174 5.895 3.451 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -20.292 6.308 -0.644 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.873 6.975 1.257 1.00 0.00 H new ATOM 54 N ALA A 4 -21.872 0.184 2.704 1.00 0.00 N ATOM 55 CA ALA A 4 -21.054 -0.734 3.485 1.00 0.00 C ATOM 56 C ALA A 4 -20.458 -1.810 2.588 1.00 0.00 C ATOM 57 O ALA A 4 -19.287 -2.167 2.721 1.00 0.00 O ATOM 58 CB ALA A 4 -21.876 -1.363 4.599 1.00 0.00 C ATOM 0 H ALA A 4 -22.873 0.118 2.888 1.00 0.00 H new ATOM 0 HA ALA A 4 -20.237 -0.171 3.936 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -21.249 -2.046 5.172 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -22.257 -0.581 5.256 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.712 -1.913 4.168 1.00 0.00 H new ATOM 64 N GLU A 5 -21.275 -2.325 1.672 1.00 0.00 N ATOM 65 CA GLU A 5 -20.827 -3.353 0.741 1.00 0.00 C ATOM 66 C GLU A 5 -19.736 -2.805 -0.168 1.00 0.00 C ATOM 67 O GLU A 5 -18.892 -3.551 -0.667 1.00 0.00 O ATOM 68 CB GLU A 5 -22.000 -3.862 -0.101 1.00 0.00 C ATOM 69 CG GLU A 5 -23.000 -4.691 0.687 1.00 0.00 C ATOM 70 CD GLU A 5 -22.374 -5.926 1.304 1.00 0.00 C ATOM 71 OE1 GLU A 5 -22.001 -5.871 2.495 1.00 0.00 O ATOM 72 OE2 GLU A 5 -22.256 -6.948 0.596 1.00 0.00 O ATOM 0 H GLU A 5 -22.249 -2.046 1.556 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.422 -4.185 1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.516 -3.010 -0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.612 -4.462 -0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -23.435 -4.076 1.475 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.816 -4.991 0.030 1.00 0.00 H new ATOM 79 N LEU A 6 -19.763 -1.492 -0.380 1.00 0.00 N ATOM 80 CA LEU A 6 -18.776 -0.831 -1.222 1.00 0.00 C ATOM 81 C LEU A 6 -17.648 -0.264 -0.368 1.00 0.00 C ATOM 82 O LEU A 6 -16.593 0.103 -0.879 1.00 0.00 O ATOM 83 CB LEU A 6 -19.436 0.293 -2.027 1.00 0.00 C ATOM 84 CG LEU A 6 -18.625 0.810 -3.218 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.541 1.112 -4.395 1.00 0.00 C ATOM 86 CD2 LEU A 6 -17.838 2.054 -2.830 1.00 0.00 C ATOM 0 H LEU A 6 -20.460 -0.865 0.022 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.361 -1.565 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.400 -0.062 -2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.637 1.128 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 6 -17.921 0.033 -3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -18.948 1.478 -5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.065 0.203 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.268 1.871 -4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.268 2.407 -3.689 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.527 2.834 -2.507 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.155 1.813 -2.016 1.00 0.00 H new ATOM 98 N GLY A 7 -17.877 -0.214 0.941 1.00 0.00 N ATOM 99 CA GLY A 7 -16.877 0.314 1.850 1.00 0.00 C ATOM 100 C GLY A 7 -15.641 -0.559 1.934 1.00 0.00 C ATOM 101 O GLY A 7 -14.520 -0.059 1.881 1.00 0.00 O ATOM 0 H GLY A 7 -18.738 -0.530 1.388 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.589 1.314 1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.313 0.415 2.844 1.00 0.00 H new ATOM 105 N MET A 8 -15.845 -1.865 2.065 1.00 0.00 N ATOM 106 CA MET A 8 -14.734 -2.805 2.162 1.00 0.00 C ATOM 107 C MET A 8 -13.986 -2.913 0.837 1.00 0.00 C ATOM 108 O MET A 8 -12.757 -2.897 0.808 1.00 0.00 O ATOM 109 CB MET A 8 -15.242 -4.184 2.587 1.00 0.00 C ATOM 110 CG MET A 8 -15.873 -4.203 3.971 1.00 0.00 C ATOM 111 SD MET A 8 -14.679 -3.885 5.283 1.00 0.00 S ATOM 112 CE MET A 8 -15.691 -4.160 6.734 1.00 0.00 C ATOM 0 H MET A 8 -16.768 -2.297 2.106 1.00 0.00 H new ATOM 0 HA MET A 8 -14.042 -2.429 2.916 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.974 -4.532 1.859 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.412 -4.890 2.566 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.664 -3.454 4.016 1.00 0.00 H new ATOM 0 HG3 MET A 8 -16.342 -5.173 4.139 1.00 0.00 H new ATOM 0 HE1 MET A 8 -15.092 -4.001 7.631 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.530 -3.464 6.730 1.00 0.00 H new ATOM 0 HE3 MET A 8 -16.068 -5.183 6.726 1.00 0.00 H new ATOM 122 N ALA A 9 -14.731 -3.025 -0.257 1.00 0.00 N ATOM 123 CA ALA A 9 -14.129 -3.136 -1.581 1.00 0.00 C ATOM 124 C ALA A 9 -13.342 -1.878 -1.934 1.00 0.00 C ATOM 125 O ALA A 9 -12.233 -1.956 -2.462 1.00 0.00 O ATOM 126 CB ALA A 9 -15.201 -3.401 -2.628 1.00 0.00 C ATOM 0 H ALA A 9 -15.751 -3.041 -0.254 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.434 -3.976 -1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.737 -3.481 -3.611 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.717 -4.332 -2.393 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.918 -2.580 -2.631 1.00 0.00 H new ATOM 132 N PHE A 10 -13.924 -0.721 -1.637 1.00 0.00 N ATOM 133 CA PHE A 10 -13.283 0.558 -1.920 1.00 0.00 C ATOM 134 C PHE A 10 -12.069 0.781 -1.021 1.00 0.00 C ATOM 135 O PHE A 10 -11.018 1.218 -1.488 1.00 0.00 O ATOM 136 CB PHE A 10 -14.295 1.697 -1.751 1.00 0.00 C ATOM 137 CG PHE A 10 -13.681 3.067 -1.679 1.00 0.00 C ATOM 138 CD1 PHE A 10 -12.790 3.503 -2.649 1.00 0.00 C ATOM 139 CD2 PHE A 10 -14.002 3.922 -0.638 1.00 0.00 C ATOM 140 CE1 PHE A 10 -12.231 4.765 -2.579 1.00 0.00 C ATOM 141 CE2 PHE A 10 -13.447 5.184 -0.562 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.560 5.606 -1.533 1.00 0.00 C ATOM 0 H PHE A 10 -14.842 -0.643 -1.199 1.00 0.00 H new ATOM 0 HA PHE A 10 -12.931 0.544 -2.952 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -14.997 1.670 -2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.872 1.522 -0.843 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.530 2.849 -3.468 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -14.695 3.598 0.124 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.539 5.093 -3.340 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -13.706 5.840 0.256 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.124 6.592 -1.475 1.00 0.00 H new ATOM 152 N TRP A 11 -12.217 0.483 0.267 1.00 0.00 N ATOM 153 CA TRP A 11 -11.121 0.656 1.217 1.00 0.00 C ATOM 154 C TRP A 11 -9.956 -0.266 0.881 1.00 0.00 C ATOM 155 O TRP A 11 -8.795 0.137 0.948 1.00 0.00 O ATOM 156 CB TRP A 11 -11.596 0.400 2.648 1.00 0.00 C ATOM 157 CG TRP A 11 -12.001 1.648 3.371 1.00 0.00 C ATOM 158 CD1 TRP A 11 -13.257 1.991 3.782 1.00 0.00 C ATOM 159 CD2 TRP A 11 -11.141 2.723 3.766 1.00 0.00 C ATOM 160 NE1 TRP A 11 -13.229 3.212 4.413 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.942 3.681 4.416 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.771 2.968 3.636 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.418 4.863 4.934 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -9.251 4.141 4.150 1.00 0.00 C ATOM 165 CH2 TRP A 11 -10.073 5.076 4.793 1.00 0.00 C ATOM 0 H TRP A 11 -13.079 0.123 0.675 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.778 1.688 1.142 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.441 -0.289 2.625 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.799 -0.092 3.205 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -14.143 1.391 3.633 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -14.035 3.691 4.814 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -9.130 2.253 3.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -12.050 5.585 5.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -8.194 4.340 4.054 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.637 5.983 5.185 1.00 0.00 H new ATOM 176 N HIS A 12 -10.272 -1.504 0.524 1.00 0.00 N ATOM 177 CA HIS A 12 -9.250 -2.482 0.172 1.00 0.00 C ATOM 178 C HIS A 12 -8.562 -2.102 -1.134 1.00 0.00 C ATOM 179 O HIS A 12 -7.345 -2.239 -1.268 1.00 0.00 O ATOM 180 CB HIS A 12 -9.868 -3.877 0.058 1.00 0.00 C ATOM 181 CG HIS A 12 -10.256 -4.464 1.379 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.643 -3.715 2.468 1.00 0.00 N ATOM 183 CD2 HIS A 12 -10.309 -5.760 1.778 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.914 -4.559 3.472 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.727 -5.813 3.105 1.00 0.00 N ATOM 0 H HIS A 12 -11.228 -1.855 0.470 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.500 -2.492 0.963 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.749 -3.825 -0.581 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.157 -4.542 -0.432 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.066 -6.614 1.164 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.243 -4.253 4.454 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.861 -6.648 3.675 1.00 0.00 H new ATOM 193 N ASP A 13 -9.347 -1.623 -2.095 1.00 0.00 N ATOM 194 CA ASP A 13 -8.812 -1.229 -3.392 1.00 0.00 C ATOM 195 C ASP A 13 -7.891 -0.019 -3.267 1.00 0.00 C ATOM 196 O ASP A 13 -6.834 0.027 -3.894 1.00 0.00 O ATOM 197 CB ASP A 13 -9.950 -0.915 -4.365 1.00 0.00 C ATOM 198 CG ASP A 13 -9.442 -0.468 -5.722 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.258 0.752 -5.916 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.227 -1.339 -6.592 1.00 0.00 O ATOM 0 H ASP A 13 -10.355 -1.499 -1.999 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.229 -2.065 -3.778 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.575 -1.800 -4.487 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.582 -0.135 -3.941 1.00 0.00 H new ATOM 205 N LEU A 14 -8.298 0.962 -2.464 1.00 0.00 N ATOM 206 CA LEU A 14 -7.496 2.166 -2.269 1.00 0.00 C ATOM 207 C LEU A 14 -6.278 1.882 -1.398 1.00 0.00 C ATOM 208 O LEU A 14 -5.229 2.496 -1.570 1.00 0.00 O ATOM 209 CB LEU A 14 -8.340 3.296 -1.667 1.00 0.00 C ATOM 210 CG LEU A 14 -8.608 3.209 -0.165 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.493 3.890 0.612 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.952 3.841 0.167 1.00 0.00 C ATOM 0 H LEU A 14 -9.174 0.947 -1.941 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.142 2.489 -3.248 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.841 4.243 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.298 3.322 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.637 2.159 0.124 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.698 3.820 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.544 3.400 0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.436 4.939 0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.131 3.773 1.240 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.946 4.889 -0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.743 3.315 -0.367 1.00 0.00 H new ATOM 224 N ALA A 15 -6.426 0.950 -0.463 1.00 0.00 N ATOM 225 CA ALA A 15 -5.340 0.594 0.443 1.00 0.00 C ATOM 226 C ALA A 15 -4.221 -0.149 -0.280 1.00 0.00 C ATOM 227 O ALA A 15 -3.050 0.010 0.055 1.00 0.00 O ATOM 228 CB ALA A 15 -5.864 -0.238 1.603 1.00 0.00 C ATOM 0 H ALA A 15 -7.289 0.427 -0.312 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.922 1.522 0.833 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.040 -0.494 2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.610 0.335 2.154 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.318 -1.152 1.219 1.00 0.00 H new ATOM 234 N ALA A 16 -4.586 -0.967 -1.264 1.00 0.00 N ATOM 235 CA ALA A 16 -3.603 -1.742 -2.020 1.00 0.00 C ATOM 236 C ALA A 16 -2.425 -0.872 -2.487 1.00 0.00 C ATOM 237 O ALA A 16 -1.272 -1.190 -2.197 1.00 0.00 O ATOM 238 CB ALA A 16 -4.268 -2.448 -3.197 1.00 0.00 C ATOM 0 H ALA A 16 -5.552 -1.111 -1.557 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.194 -2.500 -1.352 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.521 -3.020 -3.748 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.041 -3.122 -2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.718 -1.708 -3.858 1.00 0.00 H new ATOM 244 N PRO A 17 -2.687 0.238 -3.216 1.00 0.00 N ATOM 245 CA PRO A 17 -1.623 1.131 -3.693 1.00 0.00 C ATOM 246 C PRO A 17 -1.001 1.955 -2.568 1.00 0.00 C ATOM 247 O PRO A 17 0.147 2.387 -2.667 1.00 0.00 O ATOM 248 CB PRO A 17 -2.346 2.048 -4.681 1.00 0.00 C ATOM 249 CG PRO A 17 -3.763 2.059 -4.230 1.00 0.00 C ATOM 250 CD PRO A 17 -4.023 0.700 -3.644 1.00 0.00 C ATOM 0 HA PRO A 17 -0.794 0.574 -4.129 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.921 3.052 -4.671 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.260 1.675 -5.702 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.931 2.841 -3.490 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.436 2.259 -5.064 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.716 0.753 -2.804 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.463 0.025 -4.378 1.00 0.00 H new ATOM 258 N VAL A 18 -1.765 2.168 -1.499 1.00 0.00 N ATOM 259 CA VAL A 18 -1.284 2.942 -0.358 1.00 0.00 C ATOM 260 C VAL A 18 -0.197 2.181 0.391 1.00 0.00 C ATOM 261 O VAL A 18 0.865 2.725 0.693 1.00 0.00 O ATOM 262 CB VAL A 18 -2.434 3.277 0.616 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.900 3.905 1.896 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.445 4.200 -0.049 1.00 0.00 C ATOM 0 H VAL A 18 -2.717 1.816 -1.399 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.871 3.872 -0.748 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.935 2.346 0.880 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.731 4.131 2.564 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.219 3.209 2.386 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.367 4.825 1.655 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.248 4.425 0.652 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.952 5.126 -0.346 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.860 3.711 -0.930 1.00 0.00 H new ATOM 274 N ILE A 19 -0.476 0.918 0.685 1.00 0.00 N ATOM 275 CA ILE A 19 0.466 0.066 1.396 1.00 0.00 C ATOM 276 C ILE A 19 1.662 -0.270 0.513 1.00 0.00 C ATOM 277 O ILE A 19 2.803 -0.280 0.974 1.00 0.00 O ATOM 278 CB ILE A 19 -0.212 -1.237 1.858 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.474 -0.916 2.662 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.751 -2.074 2.687 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.458 -2.062 2.724 1.00 0.00 C ATOM 0 H ILE A 19 -1.353 0.459 0.440 1.00 0.00 H new ATOM 0 HA ILE A 19 0.811 0.615 2.272 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.496 -1.815 0.978 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.188 -0.638 3.676 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.966 -0.049 2.221 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.255 -2.991 3.005 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.626 -2.324 2.086 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.063 -1.507 3.564 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.328 -1.764 3.309 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.773 -2.326 1.715 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.984 -2.924 3.193 1.00 0.00 H new ATOM 293 N ALA A 20 1.389 -0.543 -0.761 1.00 0.00 N ATOM 294 CA ALA A 20 2.440 -0.873 -1.714 1.00 0.00 C ATOM 295 C ALA A 20 3.398 0.299 -1.885 1.00 0.00 C ATOM 296 O ALA A 20 4.606 0.110 -2.035 1.00 0.00 O ATOM 297 CB ALA A 20 1.838 -1.268 -3.054 1.00 0.00 C ATOM 0 H ALA A 20 0.448 -0.542 -1.155 1.00 0.00 H new ATOM 0 HA ALA A 20 3.003 -1.721 -1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.637 -1.511 -3.754 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.194 -2.138 -2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.251 -0.438 -3.448 1.00 0.00 H new ATOM 303 N GLY A 21 2.851 1.512 -1.864 1.00 0.00 N ATOM 304 CA GLY A 21 3.675 2.697 -2.006 1.00 0.00 C ATOM 305 C GLY A 21 4.671 2.827 -0.873 1.00 0.00 C ATOM 306 O GLY A 21 5.841 3.142 -1.095 1.00 0.00 O ATOM 0 H GLY A 21 1.854 1.694 -1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.208 2.658 -2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.038 3.581 -2.034 1.00 0.00 H new