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= -0.974 K(o=-0.97,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.394 -1.310 -1.365 1.00 0.00 N ATOM 35 CA PHE A 3 -22.096 -1.902 -1.648 1.00 0.00 C ATOM 36 C PHE A 3 -21.156 -0.871 -2.261 1.00 0.00 C ATOM 37 O PHE A 3 -19.947 -0.907 -2.032 1.00 0.00 O ATOM 38 CB PHE A 3 -22.255 -3.095 -2.589 1.00 0.00 C ATOM 39 CG PHE A 3 -21.135 -4.086 -2.484 1.00 0.00 C ATOM 40 CD1 PHE A 3 -20.917 -4.770 -1.301 1.00 0.00 C ATOM 41 CD2 PHE A 3 -20.303 -4.332 -3.562 1.00 0.00 C ATOM 42 CE1 PHE A 3 -19.886 -5.683 -1.193 1.00 0.00 C ATOM 43 CE2 PHE A 3 -19.270 -5.244 -3.462 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.061 -5.921 -2.276 1.00 0.00 C ATOM 0 HA PHE A 3 -21.663 -2.247 -0.709 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.197 -3.598 -2.371 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.316 -2.734 -3.616 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -21.560 -4.588 -0.453 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.463 -3.806 -4.491 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -19.725 -6.210 -0.264 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -18.627 -5.427 -4.310 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.255 -6.635 -2.195 1.00 0.00 H new ATOM 54 N ALA A 4 -21.718 0.045 -3.046 1.00 0.00 N ATOM 55 CA ALA A 4 -20.926 1.090 -3.685 1.00 0.00 C ATOM 56 C ALA A 4 -20.382 2.066 -2.648 1.00 0.00 C ATOM 57 O ALA A 4 -19.227 2.485 -2.723 1.00 0.00 O ATOM 58 CB ALA A 4 -21.756 1.829 -4.723 1.00 0.00 C ATOM 0 H ALA A 4 -22.716 0.084 -3.254 1.00 0.00 H new ATOM 0 HA ALA A 4 -20.082 0.617 -4.187 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -21.149 2.605 -5.189 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -22.095 1.127 -5.485 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.620 2.286 -4.240 1.00 0.00 H new ATOM 64 N GLU A 5 -21.223 2.424 -1.682 1.00 0.00 N ATOM 65 CA GLU A 5 -20.824 3.346 -0.626 1.00 0.00 C ATOM 66 C GLU A 5 -19.741 2.723 0.247 1.00 0.00 C ATOM 67 O GLU A 5 -18.848 3.416 0.735 1.00 0.00 O ATOM 68 CB GLU A 5 -22.031 3.732 0.232 1.00 0.00 C ATOM 69 CG GLU A 5 -23.134 4.430 -0.547 1.00 0.00 C ATOM 70 CD GLU A 5 -22.666 5.719 -1.195 1.00 0.00 C ATOM 71 OE1 GLU A 5 -22.701 6.770 -0.520 1.00 0.00 O ATOM 72 OE2 GLU A 5 -22.264 5.677 -2.376 1.00 0.00 O ATOM 0 H GLU A 5 -22.184 2.089 -1.610 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.423 4.246 -1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.438 2.834 0.696 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.699 4.385 1.039 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -23.511 3.757 -1.317 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.966 4.646 0.123 1.00 0.00 H new ATOM 79 N LEU A 6 -19.828 1.410 0.440 1.00 0.00 N ATOM 80 CA LEU A 6 -18.850 0.691 1.248 1.00 0.00 C ATOM 81 C LEU A 6 -17.681 0.234 0.386 1.00 0.00 C ATOM 82 O LEU A 6 -16.635 -0.158 0.897 1.00 0.00 O ATOM 83 CB LEU A 6 -19.504 -0.520 1.920 1.00 0.00 C ATOM 84 CG LEU A 6 -18.666 -1.197 3.009 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.546 -1.611 4.178 1.00 0.00 C ATOM 86 CD2 LEU A 6 -17.934 -2.405 2.444 1.00 0.00 C ATOM 0 H LEU A 6 -20.565 0.824 0.048 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.477 1.366 2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.451 -0.204 2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.737 -1.258 1.153 1.00 0.00 H new ATOM 0 HG LEU A 6 -17.927 -0.481 3.369 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -18.934 -2.090 4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.029 -0.730 4.600 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.307 -2.310 3.831 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.344 -2.874 3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.659 -3.122 2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.274 -2.086 1.637 1.00 0.00 H new ATOM 98 N GLY A 7 -17.864 0.307 -0.928 1.00 0.00 N ATOM 99 CA GLY A 7 -16.824 -0.111 -1.849 1.00 0.00 C ATOM 100 C GLY A 7 -15.608 0.791 -1.815 1.00 0.00 C ATOM 101 O GLY A 7 -14.475 0.313 -1.842 1.00 0.00 O ATOM 0 H GLY A 7 -18.716 0.649 -1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.521 -1.130 -1.608 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.228 -0.129 -2.861 1.00 0.00 H new ATOM 105 N MET A 8 -15.839 2.097 -1.755 1.00 0.00 N ATOM 106 CA MET A 8 -14.749 3.066 -1.725 1.00 0.00 C ATOM 107 C MET A 8 -14.017 3.037 -0.388 1.00 0.00 C ATOM 108 O MET A 8 -12.793 2.942 -0.347 1.00 0.00 O ATOM 109 CB MET A 8 -15.284 4.473 -1.995 1.00 0.00 C ATOM 110 CG MET A 8 -15.965 4.614 -3.346 1.00 0.00 C ATOM 111 SD MET A 8 -14.849 4.284 -4.723 1.00 0.00 S ATOM 112 CE MET A 8 -15.939 4.569 -6.114 1.00 0.00 C ATOM 0 H MET A 8 -16.771 2.510 -1.726 1.00 0.00 H new ATOM 0 HA MET A 8 -14.040 2.794 -2.507 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.992 4.741 -1.211 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.460 5.184 -1.937 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.810 3.928 -3.396 1.00 0.00 H new ATOM 0 HG3 MET A 8 -16.367 5.623 -3.443 1.00 0.00 H new ATOM 0 HE1 MET A 8 -15.394 4.404 -7.043 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.783 3.881 -6.062 1.00 0.00 H new ATOM 0 HE3 MET A 8 -16.305 5.595 -6.085 1.00 0.00 H new ATOM 122 N ALA A 9 -14.771 3.120 0.702 1.00 0.00 N ATOM 123 CA ALA A 9 -14.185 3.106 2.037 1.00 0.00 C ATOM 124 C ALA A 9 -13.392 1.825 2.276 1.00 0.00 C ATOM 125 O ALA A 9 -12.304 1.853 2.854 1.00 0.00 O ATOM 126 CB ALA A 9 -15.272 3.263 3.090 1.00 0.00 C ATOM 0 H ALA A 9 -15.788 3.198 0.688 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.495 3.947 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.822 3.251 4.083 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.791 4.209 2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.983 2.441 3.004 1.00 0.00 H new ATOM 132 N PHE A 10 -13.946 0.703 1.830 1.00 0.00 N ATOM 133 CA PHE A 10 -13.298 -0.596 1.988 1.00 0.00 C ATOM 134 C PHE A 10 -12.056 -0.705 1.106 1.00 0.00 C ATOM 135 O PHE A 10 -10.997 -1.128 1.568 1.00 0.00 O ATOM 136 CB PHE A 10 -14.293 -1.717 1.664 1.00 0.00 C ATOM 137 CG PHE A 10 -13.670 -3.071 1.466 1.00 0.00 C ATOM 138 CD1 PHE A 10 -13.989 -3.828 0.351 1.00 0.00 C ATOM 139 CD2 PHE A 10 -12.773 -3.588 2.389 1.00 0.00 C ATOM 140 CE1 PHE A 10 -13.426 -5.075 0.158 1.00 0.00 C ATOM 141 CE2 PHE A 10 -12.207 -4.835 2.201 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.534 -5.579 1.084 1.00 0.00 C ATOM 0 H PHE A 10 -14.847 0.666 1.354 1.00 0.00 H new ATOM 0 HA PHE A 10 -12.975 -0.697 3.024 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -15.022 -1.782 2.472 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.841 -1.448 0.761 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -14.686 -3.439 -0.376 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -12.514 -3.010 3.264 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.683 -5.655 -0.716 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.510 -5.227 2.927 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.093 -6.553 0.935 1.00 0.00 H new ATOM 152 N TRP A 11 -12.188 -0.328 -0.164 1.00 0.00 N ATOM 153 CA TRP A 11 -11.065 -0.390 -1.096 1.00 0.00 C ATOM 154 C TRP A 11 -9.925 0.514 -0.643 1.00 0.00 C ATOM 155 O TRP A 11 -8.756 0.145 -0.732 1.00 0.00 O ATOM 156 CB TRP A 11 -11.510 0.000 -2.507 1.00 0.00 C ATOM 157 CG TRP A 11 -11.832 -1.180 -3.372 1.00 0.00 C ATOM 158 CD1 TRP A 11 -13.058 -1.534 -3.857 1.00 0.00 C ATOM 159 CD2 TRP A 11 -10.910 -2.165 -3.849 1.00 0.00 C ATOM 160 NE1 TRP A 11 -12.953 -2.679 -4.610 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.645 -3.086 -4.620 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.534 -2.357 -3.701 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.048 -4.181 -5.240 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -8.943 -3.444 -4.316 1.00 0.00 C ATOM 165 CH2 TRP A 11 -9.699 -4.344 -5.078 1.00 0.00 C ATOM 0 H TRP A 11 -13.056 0.022 -0.569 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.705 -1.419 -1.111 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.388 0.643 -2.439 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.722 0.585 -2.981 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -13.975 -0.994 -3.676 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -13.724 -3.149 -5.084 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -8.943 -1.668 -3.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -11.629 -4.877 -5.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.880 -3.602 -4.207 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.207 -5.183 -5.547 1.00 0.00 H new ATOM 176 N HIS A 12 -10.275 1.699 -0.162 1.00 0.00 N ATOM 177 CA HIS A 12 -9.284 2.659 0.308 1.00 0.00 C ATOM 178 C HIS A 12 -8.599 2.156 1.575 1.00 0.00 C ATOM 179 O HIS A 12 -7.391 2.322 1.745 1.00 0.00 O ATOM 180 CB HIS A 12 -9.940 4.018 0.562 1.00 0.00 C ATOM 181 CG HIS A 12 -10.405 4.696 -0.689 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.786 4.024 -1.829 1.00 0.00 N ATOM 183 CD2 HIS A 12 -10.551 6.016 -0.967 1.00 0.00 C ATOM 184 CE1 HIS A 12 -11.144 4.935 -2.744 1.00 0.00 C ATOM 185 NE2 HIS A 12 -11.020 6.160 -2.270 1.00 0.00 N ATOM 0 H HIS A 12 -11.240 2.020 -0.087 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.526 2.774 -0.467 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.790 3.884 1.231 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.230 4.666 1.075 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.337 6.826 -0.286 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.489 4.698 -3.739 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.225 7.032 -2.757 1.00 0.00 H new ATOM 193 N ASP A 13 -9.379 1.543 2.461 1.00 0.00 N ATOM 194 CA ASP A 13 -8.849 1.022 3.715 1.00 0.00 C ATOM 195 C ASP A 13 -7.910 -0.157 3.476 1.00 0.00 C ATOM 196 O ASP A 13 -6.855 -0.251 4.101 1.00 0.00 O ATOM 197 CB ASP A 13 -9.991 0.592 4.636 1.00 0.00 C ATOM 198 CG ASP A 13 -9.493 0.091 5.977 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.365 0.914 6.908 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.230 -1.124 6.097 1.00 0.00 O ATOM 0 H ASP A 13 -10.380 1.395 2.333 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.281 1.821 4.191 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.665 1.434 4.793 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.570 -0.193 4.150 1.00 0.00 H new ATOM 205 N LEU A 14 -8.299 -1.058 2.576 1.00 0.00 N ATOM 206 CA LEU A 14 -7.477 -2.225 2.266 1.00 0.00 C ATOM 207 C LEU A 14 -6.259 -1.824 1.446 1.00 0.00 C ATOM 208 O LEU A 14 -5.209 -2.454 1.535 1.00 0.00 O ATOM 209 CB LEU A 14 -8.295 -3.296 1.532 1.00 0.00 C ATOM 210 CG LEU A 14 -8.562 -3.039 0.048 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.421 -3.578 -0.801 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.880 -3.675 -0.367 1.00 0.00 C ATOM 0 H LEU A 14 -9.172 -1.003 2.052 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.131 -2.651 3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.776 -4.250 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.254 -3.403 2.040 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.629 -1.963 -0.111 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.629 -3.386 -1.854 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.492 -3.083 -0.518 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.324 -4.652 -0.640 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.058 -3.485 -1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.836 -4.750 -0.194 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.692 -3.246 0.221 1.00 0.00 H new ATOM 224 N ALA A 15 -6.411 -0.776 0.645 1.00 0.00 N ATOM 225 CA ALA A 15 -5.327 -0.291 -0.198 1.00 0.00 C ATOM 226 C ALA A 15 -4.220 0.355 0.629 1.00 0.00 C ATOM 227 O ALA A 15 -3.046 0.254 0.284 1.00 0.00 O ATOM 228 CB ALA A 15 -5.856 0.691 -1.232 1.00 0.00 C ATOM 0 H ALA A 15 -7.278 -0.245 0.562 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.899 -1.151 -0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.033 1.044 -1.853 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.597 0.195 -1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.317 1.539 -0.726 1.00 0.00 H new ATOM 234 N ALA A 16 -4.602 1.024 1.714 1.00 0.00 N ATOM 235 CA ALA A 16 -3.636 1.697 2.581 1.00 0.00 C ATOM 236 C ALA A 16 -2.444 0.791 2.926 1.00 0.00 C ATOM 237 O ALA A 16 -1.297 1.169 2.691 1.00 0.00 O ATOM 238 CB ALA A 16 -4.320 2.210 3.843 1.00 0.00 C ATOM 0 H ALA A 16 -5.573 1.115 2.014 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.237 2.550 2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.587 2.708 4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.104 2.917 3.570 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.759 1.372 4.385 1.00 0.00 H new ATOM 244 N PRO A 17 -2.687 -0.416 3.486 1.00 0.00 N ATOM 245 CA PRO A 17 -1.605 -1.347 3.837 1.00 0.00 C ATOM 246 C PRO A 17 -0.952 -1.968 2.606 1.00 0.00 C ATOM 247 O PRO A 17 0.210 -2.373 2.645 1.00 0.00 O ATOM 248 CB PRO A 17 -2.318 -2.424 4.656 1.00 0.00 C ATOM 249 CG PRO A 17 -3.723 -2.400 4.175 1.00 0.00 C ATOM 250 CD PRO A 17 -4.014 -0.968 3.828 1.00 0.00 C ATOM 0 HA PRO A 17 -0.796 -0.848 4.370 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.864 -3.403 4.502 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.262 -2.211 5.723 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.850 -3.046 3.306 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.405 -2.762 4.944 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.708 -0.892 2.991 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.465 -0.436 4.666 1.00 0.00 H new ATOM 258 N VAL A 18 -1.707 -2.038 1.513 1.00 0.00 N ATOM 259 CA VAL A 18 -1.206 -2.610 0.269 1.00 0.00 C ATOM 260 C VAL A 18 -0.145 -1.708 -0.354 1.00 0.00 C ATOM 261 O VAL A 18 0.926 -2.168 -0.748 1.00 0.00 O ATOM 262 CB VAL A 18 -2.351 -2.831 -0.743 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.808 -3.286 -2.089 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.355 -3.838 -0.199 1.00 0.00 C ATOM 0 H VAL A 18 -2.670 -1.705 1.465 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.759 -3.574 0.511 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.862 -1.880 -0.892 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.635 -3.434 -2.784 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.134 -2.527 -2.485 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.266 -4.223 -1.965 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.155 -3.982 -0.925 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.854 -4.789 -0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.775 -3.465 0.735 1.00 0.00 H new ATOM 274 N ILE A 19 -0.456 -0.420 -0.436 1.00 0.00 N ATOM 275 CA ILE A 19 0.456 0.562 -1.004 1.00 0.00 C ATOM 276 C ILE A 19 1.656 0.779 -0.090 1.00 0.00 C ATOM 277 O ILE A 19 2.780 0.967 -0.556 1.00 0.00 O ATOM 278 CB ILE A 19 -0.257 1.907 -1.234 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.506 1.702 -2.093 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.685 2.906 -1.892 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.522 2.813 -1.957 1.00 0.00 C ATOM 0 H ILE A 19 -1.341 -0.030 -0.113 1.00 0.00 H new ATOM 0 HA ILE A 19 0.801 0.173 -1.962 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.561 2.309 -0.268 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.208 1.619 -3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.974 0.757 -1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.163 3.851 -2.047 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.549 3.070 -1.248 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.018 2.514 -2.853 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.381 2.601 -2.594 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.848 2.883 -0.919 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.071 3.758 -2.259 1.00 0.00 H new ATOM 293 N ALA A 20 1.407 0.754 1.217 1.00 0.00 N ATOM 294 CA ALA A 20 2.465 0.942 2.202 1.00 0.00 C ATOM 295 C ALA A 20 3.428 -0.238 2.191 1.00 0.00 C ATOM 296 O ALA A 20 4.632 -0.071 2.389 1.00 0.00 O ATOM 297 CB ALA A 20 1.869 1.130 3.590 1.00 0.00 C ATOM 0 H ALA A 20 0.481 0.605 1.617 1.00 0.00 H new ATOM 0 HA ALA A 20 3.023 1.840 1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.671 1.269 4.315 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.222 2.007 3.592 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.287 0.249 3.858 1.00 0.00 H new ATOM 303 N GLY A 21 2.890 -1.431 1.959 1.00 0.00 N ATOM 304 CA GLY A 21 3.716 -2.623 1.919 1.00 0.00 C ATOM 305 C GLY A 21 4.655 -2.629 0.730 1.00 0.00 C ATOM 306 O GLY A 21 5.839 -2.940 0.866 1.00 0.00 O ATOM 0 H GLY A 21 1.896 -1.593 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.297 -2.692 2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.077 -3.505 1.879 1.00 0.00 H new