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= -0.4 K(o=-0.4,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.294 0.942 1.652 1.00 0.00 N ATOM 35 CA PHE A 3 -22.061 1.529 2.152 1.00 0.00 C ATOM 36 C PHE A 3 -21.118 0.454 2.684 1.00 0.00 C ATOM 37 O PHE A 3 -19.900 0.557 2.538 1.00 0.00 O ATOM 38 CB PHE A 3 -22.369 2.546 3.251 1.00 0.00 C ATOM 39 CG PHE A 3 -21.305 3.590 3.407 1.00 0.00 C ATOM 40 CD1 PHE A 3 -21.003 4.438 2.357 1.00 0.00 C ATOM 41 CD2 PHE A 3 -20.609 3.722 4.596 1.00 0.00 C ATOM 42 CE1 PHE A 3 -20.023 5.403 2.488 1.00 0.00 C ATOM 43 CE2 PHE A 3 -19.628 4.685 4.735 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.334 5.527 3.679 1.00 0.00 C ATOM 0 HA PHE A 3 -21.567 2.036 1.323 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.318 3.034 3.029 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.495 2.021 4.198 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -21.539 4.345 1.424 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.835 3.066 5.423 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -19.796 6.059 1.661 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -19.092 4.780 5.668 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.567 6.280 3.785 1.00 0.00 H new ATOM 54 N ALA A 4 -21.688 -0.575 3.305 1.00 0.00 N ATOM 55 CA ALA A 4 -20.893 -1.667 3.855 1.00 0.00 C ATOM 56 C ALA A 4 -20.264 -2.496 2.743 1.00 0.00 C ATOM 57 O ALA A 4 -19.095 -2.876 2.823 1.00 0.00 O ATOM 58 CB ALA A 4 -21.749 -2.548 4.752 1.00 0.00 C ATOM 0 H ALA A 4 -22.694 -0.675 3.439 1.00 0.00 H new ATOM 0 HA ALA A 4 -20.091 -1.234 4.453 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -21.140 -3.358 5.154 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -22.149 -1.952 5.573 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.572 -2.966 4.173 1.00 0.00 H new ATOM 64 N GLU A 5 -21.047 -2.774 1.706 1.00 0.00 N ATOM 65 CA GLU A 5 -20.567 -3.554 0.573 1.00 0.00 C ATOM 66 C GLU A 5 -19.531 -2.768 -0.224 1.00 0.00 C ATOM 67 O GLU A 5 -18.581 -3.340 -0.758 1.00 0.00 O ATOM 68 CB GLU A 5 -21.732 -3.951 -0.336 1.00 0.00 C ATOM 69 CG GLU A 5 -22.714 -4.913 0.315 1.00 0.00 C ATOM 70 CD GLU A 5 -22.059 -6.208 0.754 1.00 0.00 C ATOM 71 OE1 GLU A 5 -22.031 -7.162 -0.052 1.00 0.00 O ATOM 72 OE2 GLU A 5 -21.575 -6.268 1.904 1.00 0.00 O ATOM 0 H GLU A 5 -22.017 -2.470 1.628 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.097 -4.458 0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.266 -3.051 -0.641 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.335 -4.409 -1.242 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -23.171 -4.430 1.179 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.517 -5.136 -0.387 1.00 0.00 H new ATOM 79 N LEU A 6 -19.721 -1.453 -0.297 1.00 0.00 N ATOM 80 CA LEU A 6 -18.800 -0.591 -1.029 1.00 0.00 C ATOM 81 C LEU A 6 -17.634 -0.179 -0.139 1.00 0.00 C ATOM 82 O LEU A 6 -16.620 0.318 -0.620 1.00 0.00 O ATOM 83 CB LEU A 6 -19.533 0.654 -1.537 1.00 0.00 C ATOM 84 CG LEU A 6 -18.882 1.362 -2.730 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.945 1.968 -3.632 1.00 0.00 C ATOM 86 CD2 LEU A 6 -17.917 2.440 -2.256 1.00 0.00 C ATOM 0 H LEU A 6 -20.502 -0.963 0.140 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.410 -1.147 -1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.547 0.369 -1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.616 1.366 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 6 -18.319 0.622 -3.300 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.466 2.467 -4.474 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.601 1.180 -4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.532 2.692 -3.067 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.466 2.930 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.458 3.177 -1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.135 1.986 -1.647 1.00 0.00 H new ATOM 98 N GLY A 7 -17.779 -0.408 1.161 1.00 0.00 N ATOM 99 CA GLY A 7 -16.730 -0.049 2.096 1.00 0.00 C ATOM 100 C GLY A 7 -15.489 -0.899 1.929 1.00 0.00 C ATOM 101 O GLY A 7 -14.395 -0.378 1.737 1.00 0.00 O ATOM 0 H GLY A 7 -18.603 -0.835 1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.469 1.000 1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.104 -0.154 3.114 1.00 0.00 H new ATOM 105 N MET A 8 -15.662 -2.213 1.996 1.00 0.00 N ATOM 106 CA MET A 8 -14.545 -3.139 1.859 1.00 0.00 C ATOM 107 C MET A 8 -13.923 -3.057 0.470 1.00 0.00 C ATOM 108 O MET A 8 -12.703 -2.999 0.333 1.00 0.00 O ATOM 109 CB MET A 8 -15.010 -4.568 2.138 1.00 0.00 C ATOM 110 CG MET A 8 -15.563 -4.764 3.539 1.00 0.00 C ATOM 111 SD MET A 8 -14.313 -4.528 4.817 1.00 0.00 S ATOM 112 CE MET A 8 -15.251 -4.936 6.286 1.00 0.00 C ATOM 0 H MET A 8 -16.566 -2.662 2.144 1.00 0.00 H new ATOM 0 HA MET A 8 -13.785 -2.857 2.587 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.776 -4.840 1.412 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.173 -5.250 1.988 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.382 -4.064 3.704 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.979 -5.768 3.624 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.613 -4.837 7.164 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.100 -4.258 6.376 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.612 -5.962 6.214 1.00 0.00 H new ATOM 122 N ALA A 9 -14.765 -3.052 -0.557 1.00 0.00 N ATOM 123 CA ALA A 9 -14.288 -2.983 -1.935 1.00 0.00 C ATOM 124 C ALA A 9 -13.489 -1.707 -2.188 1.00 0.00 C ATOM 125 O ALA A 9 -12.412 -1.748 -2.785 1.00 0.00 O ATOM 126 CB ALA A 9 -15.459 -3.075 -2.902 1.00 0.00 C ATOM 0 H ALA A 9 -15.780 -3.095 -0.463 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.622 -3.830 -2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.090 -3.022 -3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.981 -4.020 -2.752 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -16.146 -2.248 -2.721 1.00 0.00 H new ATOM 132 N PHE A 10 -14.020 -0.577 -1.733 1.00 0.00 N ATOM 133 CA PHE A 10 -13.354 0.709 -1.916 1.00 0.00 C ATOM 134 C PHE A 10 -12.088 0.804 -1.069 1.00 0.00 C ATOM 135 O PHE A 10 -11.042 1.234 -1.554 1.00 0.00 O ATOM 136 CB PHE A 10 -14.313 1.854 -1.575 1.00 0.00 C ATOM 137 CG PHE A 10 -13.644 3.191 -1.412 1.00 0.00 C ATOM 138 CD1 PHE A 10 -13.857 3.945 -0.270 1.00 0.00 C ATOM 139 CD2 PHE A 10 -12.805 3.693 -2.396 1.00 0.00 C ATOM 140 CE1 PHE A 10 -13.247 5.174 -0.110 1.00 0.00 C ATOM 141 CE2 PHE A 10 -12.193 4.923 -2.242 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.414 5.664 -1.098 1.00 0.00 C ATOM 0 H PHE A 10 -14.909 -0.525 -1.235 1.00 0.00 H new ATOM 0 HA PHE A 10 -13.061 0.792 -2.963 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.064 1.930 -2.361 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.840 1.609 -0.653 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -14.508 3.568 0.505 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -12.628 3.117 -3.292 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.421 5.751 0.786 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.543 5.304 -3.016 1.00 0.00 H new ATOM 0 HZ PHE A 10 -11.937 6.625 -0.975 1.00 0.00 H new ATOM 152 N TRP A 11 -12.185 0.407 0.196 1.00 0.00 N ATOM 153 CA TRP A 11 -11.041 0.455 1.098 1.00 0.00 C ATOM 154 C TRP A 11 -9.909 -0.440 0.605 1.00 0.00 C ATOM 155 O TRP A 11 -8.738 -0.076 0.693 1.00 0.00 O ATOM 156 CB TRP A 11 -11.459 0.058 2.514 1.00 0.00 C ATOM 157 CG TRP A 11 -11.928 1.220 3.338 1.00 0.00 C ATOM 158 CD1 TRP A 11 -13.207 1.488 3.733 1.00 0.00 C ATOM 159 CD2 TRP A 11 -11.117 2.275 3.866 1.00 0.00 C ATOM 160 NE1 TRP A 11 -13.240 2.641 4.478 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.969 3.143 4.575 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.752 2.569 3.810 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.499 4.283 5.223 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -9.287 3.701 4.453 1.00 0.00 C ATOM 165 CH2 TRP A 11 -10.159 4.545 5.152 1.00 0.00 C ATOM 0 H TRP A 11 -13.042 0.049 0.618 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.673 1.481 1.117 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.256 -0.684 2.456 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.616 -0.418 3.015 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -14.068 0.881 3.494 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -14.075 3.056 4.892 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -9.072 1.923 3.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -12.169 4.936 5.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -8.234 3.938 4.416 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.765 5.421 5.645 1.00 0.00 H new ATOM 176 N HIS A 12 -10.263 -1.611 0.087 1.00 0.00 N ATOM 177 CA HIS A 12 -9.272 -2.549 -0.429 1.00 0.00 C ATOM 178 C HIS A 12 -8.615 -1.999 -1.690 1.00 0.00 C ATOM 179 O HIS A 12 -7.406 -2.134 -1.883 1.00 0.00 O ATOM 180 CB HIS A 12 -9.919 -3.904 -0.727 1.00 0.00 C ATOM 181 CG HIS A 12 -10.259 -4.689 0.502 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.523 -4.120 1.728 1.00 0.00 N ATOM 183 CD2 HIS A 12 -10.375 -6.031 0.679 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.784 -5.109 2.593 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.709 -6.289 2.006 1.00 0.00 N ATOM 0 H HIS A 12 -11.228 -1.933 0.013 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.506 -2.684 0.334 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.827 -3.744 -1.308 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.243 -4.492 -1.348 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.231 -6.778 -0.087 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.025 -4.960 3.635 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.864 -7.201 2.436 1.00 0.00 H new ATOM 193 N ASP A 13 -9.421 -1.376 -2.544 1.00 0.00 N ATOM 194 CA ASP A 13 -8.928 -0.811 -3.794 1.00 0.00 C ATOM 195 C ASP A 13 -7.995 0.370 -3.542 1.00 0.00 C ATOM 196 O ASP A 13 -6.955 0.493 -4.188 1.00 0.00 O ATOM 197 CB ASP A 13 -10.101 -0.367 -4.669 1.00 0.00 C ATOM 198 CG ASP A 13 -9.658 0.096 -6.043 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.259 1.272 -6.173 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.711 -0.717 -6.989 1.00 0.00 O ATOM 0 H ASP A 13 -10.422 -1.250 -2.392 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.362 -1.586 -4.310 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.803 -1.194 -4.777 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.635 0.442 -4.171 1.00 0.00 H new ATOM 205 N LEU A 14 -8.370 1.239 -2.606 1.00 0.00 N ATOM 206 CA LEU A 14 -7.552 2.402 -2.279 1.00 0.00 C ATOM 207 C LEU A 14 -6.311 1.985 -1.505 1.00 0.00 C ATOM 208 O LEU A 14 -5.270 2.630 -1.591 1.00 0.00 O ATOM 209 CB LEU A 14 -8.361 3.440 -1.491 1.00 0.00 C ATOM 210 CG LEU A 14 -8.617 3.118 -0.021 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.459 3.603 0.836 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.922 3.753 0.434 1.00 0.00 C ATOM 0 H LEU A 14 -9.230 1.160 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.234 2.864 -3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.840 4.396 -1.547 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.323 3.572 -1.986 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.699 2.037 0.093 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.656 3.366 1.882 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.540 3.110 0.519 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.349 4.682 0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.095 3.517 1.484 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.863 4.834 0.310 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.745 3.363 -0.166 1.00 0.00 H new ATOM 224 N ALA A 15 -6.435 0.907 -0.740 1.00 0.00 N ATOM 225 CA ALA A 15 -5.324 0.399 0.054 1.00 0.00 C ATOM 226 C ALA A 15 -4.229 -0.182 -0.833 1.00 0.00 C ATOM 227 O ALA A 15 -3.048 -0.088 -0.508 1.00 0.00 O ATOM 228 CB ALA A 15 -5.813 -0.646 1.043 1.00 0.00 C ATOM 0 H ALA A 15 -7.296 0.367 -0.653 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.899 1.236 0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.971 -1.015 1.628 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.550 -0.199 1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.269 -1.474 0.501 1.00 0.00 H new ATOM 234 N ALA A 16 -4.629 -0.793 -1.945 1.00 0.00 N ATOM 235 CA ALA A 16 -3.679 -1.401 -2.874 1.00 0.00 C ATOM 236 C ALA A 16 -2.508 -0.459 -3.194 1.00 0.00 C ATOM 237 O ALA A 16 -1.351 -0.832 -3.000 1.00 0.00 O ATOM 238 CB ALA A 16 -4.393 -1.854 -4.144 1.00 0.00 C ATOM 0 H ALA A 16 -5.606 -0.881 -2.225 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.252 -2.279 -2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.672 -2.305 -4.826 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.159 -2.587 -3.889 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.859 -0.994 -4.625 1.00 0.00 H new ATOM 244 N PRO A 17 -2.777 0.772 -3.688 1.00 0.00 N ATOM 245 CA PRO A 17 -1.714 1.737 -4.005 1.00 0.00 C ATOM 246 C PRO A 17 -1.048 2.304 -2.754 1.00 0.00 C ATOM 247 O PRO A 17 0.103 2.739 -2.795 1.00 0.00 O ATOM 248 CB PRO A 17 -2.453 2.845 -4.756 1.00 0.00 C ATOM 249 CG PRO A 17 -3.855 2.767 -4.270 1.00 0.00 C ATOM 250 CD PRO A 17 -4.116 1.313 -3.995 1.00 0.00 C ATOM 0 HA PRO A 17 -0.907 1.276 -4.575 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.017 3.822 -4.548 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.400 2.695 -5.834 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.990 3.365 -3.369 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.549 3.154 -5.016 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.803 1.180 -3.160 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.562 0.816 -4.857 1.00 0.00 H new ATOM 258 N VAL A 18 -1.781 2.298 -1.643 1.00 0.00 N ATOM 259 CA VAL A 18 -1.265 2.813 -0.379 1.00 0.00 C ATOM 260 C VAL A 18 -0.172 1.900 0.174 1.00 0.00 C ATOM 261 O VAL A 18 0.889 2.363 0.593 1.00 0.00 O ATOM 262 CB VAL A 18 -2.393 2.954 0.667 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.832 3.353 2.024 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.433 3.964 0.200 1.00 0.00 C ATOM 0 H VAL A 18 -2.735 1.941 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.843 3.798 -0.577 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.877 1.983 0.774 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.647 3.445 2.742 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.132 2.591 2.366 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.315 4.309 1.937 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.219 4.050 0.950 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.959 4.935 0.059 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.866 3.631 -0.743 1.00 0.00 H new ATOM 274 N ILE A 19 -0.446 0.601 0.167 1.00 0.00 N ATOM 275 CA ILE A 19 0.495 -0.395 0.662 1.00 0.00 C ATOM 276 C ILE A 19 1.693 -0.532 -0.272 1.00 0.00 C ATOM 277 O ILE A 19 2.830 -0.684 0.176 1.00 0.00 O ATOM 278 CB ILE A 19 -0.191 -1.766 0.814 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.440 -1.636 1.688 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.772 -2.786 1.405 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.423 -2.772 1.512 1.00 0.00 C ATOM 0 H ILE A 19 -1.322 0.210 -0.180 1.00 0.00 H new ATOM 0 HA ILE A 19 0.844 -0.057 1.637 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.491 -2.116 -0.174 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.138 -1.587 2.734 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.939 -0.695 1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.268 -3.747 1.504 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.635 -2.895 0.748 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.104 -2.447 2.387 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.283 -2.613 2.162 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.755 -2.809 0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.941 -3.714 1.772 1.00 0.00 H new ATOM 293 N ALA A 20 1.428 -0.480 -1.574 1.00 0.00 N ATOM 294 CA ALA A 20 2.479 -0.602 -2.577 1.00 0.00 C ATOM 295 C ALA A 20 3.410 0.605 -2.554 1.00 0.00 C ATOM 296 O ALA A 20 4.611 0.478 -2.793 1.00 0.00 O ATOM 297 CB ALA A 20 1.866 -0.774 -3.959 1.00 0.00 C ATOM 0 H ALA A 20 0.492 -0.354 -1.959 1.00 0.00 H new ATOM 0 HA ALA A 20 3.073 -1.485 -2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.660 -0.864 -4.700 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.251 -1.674 -3.975 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.248 0.092 -4.193 1.00 0.00 H new ATOM 303 N GLY A 21 2.848 1.777 -2.268 1.00 0.00 N ATOM 304 CA GLY A 21 3.645 2.989 -2.220 1.00 0.00 C ATOM 305 C GLY A 21 4.608 3.000 -1.049 1.00 0.00 C ATOM 306 O GLY A 21 5.781 3.340 -1.205 1.00 0.00 O ATOM 0 H GLY A 21 1.856 1.908 -2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.206 3.089 -3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.984 3.853 -2.152 1.00 0.00 H new