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= -0.592 K(o=-0.59,f=-2) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 -23.271 0.825 1.655 1.00 0.00 N ATOM 35 CA PHE A 3 -22.002 1.447 2.002 1.00 0.00 C ATOM 36 C PHE A 3 -21.014 0.404 2.510 1.00 0.00 C ATOM 37 O PHE A 3 -19.809 0.518 2.290 1.00 0.00 O ATOM 38 CB PHE A 3 -22.214 2.527 3.061 1.00 0.00 C ATOM 39 CG PHE A 3 -21.158 3.590 3.039 1.00 0.00 C ATOM 40 CD1 PHE A 3 -21.048 4.440 1.953 1.00 0.00 C ATOM 41 CD2 PHE A 3 -20.277 3.738 4.096 1.00 0.00 C ATOM 42 CE1 PHE A 3 -20.078 5.421 1.920 1.00 0.00 C ATOM 43 CE2 PHE A 3 -19.303 4.718 4.071 1.00 0.00 C ATOM 44 CZ PHE A 3 -19.204 5.561 2.980 1.00 0.00 C ATOM 0 HA PHE A 3 -21.589 1.908 1.105 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -23.189 2.989 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -22.232 2.062 4.047 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -21.729 4.335 1.121 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -20.351 3.081 4.950 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -20.002 6.078 1.066 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -18.621 4.825 4.902 1.00 0.00 H new ATOM 0 HZ PHE A 3 -18.444 6.328 2.957 1.00 0.00 H new ATOM 54 N ALA A 4 -21.534 -0.611 3.194 1.00 0.00 N ATOM 55 CA ALA A 4 -20.699 -1.679 3.729 1.00 0.00 C ATOM 56 C ALA A 4 -20.121 -2.529 2.605 1.00 0.00 C ATOM 57 O ALA A 4 -18.961 -2.937 2.656 1.00 0.00 O ATOM 58 CB ALA A 4 -21.496 -2.545 4.693 1.00 0.00 C ATOM 0 H ALA A 4 -22.529 -0.715 3.390 1.00 0.00 H new ATOM 0 HA ALA A 4 -19.871 -1.224 4.273 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -20.857 -3.338 5.083 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -21.859 -1.932 5.518 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -22.344 -2.987 4.169 1.00 0.00 H new ATOM 64 N GLU A 5 -20.939 -2.794 1.591 1.00 0.00 N ATOM 65 CA GLU A 5 -20.504 -3.590 0.451 1.00 0.00 C ATOM 66 C GLU A 5 -19.460 -2.834 -0.361 1.00 0.00 C ATOM 67 O GLU A 5 -18.517 -3.428 -0.884 1.00 0.00 O ATOM 68 CB GLU A 5 -21.697 -3.957 -0.433 1.00 0.00 C ATOM 69 CG GLU A 5 -22.647 -4.954 0.211 1.00 0.00 C ATOM 70 CD GLU A 5 -21.974 -6.273 0.540 1.00 0.00 C ATOM 71 OE1 GLU A 5 -21.576 -6.461 1.709 1.00 0.00 O ATOM 72 OE2 GLU A 5 -21.845 -7.117 -0.372 1.00 0.00 O ATOM 0 H GLU A 5 -21.904 -2.469 1.536 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.054 -4.509 0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -22.248 -3.050 -0.680 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -21.329 -4.372 -1.371 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -23.057 -4.522 1.124 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -23.486 -5.136 -0.460 1.00 0.00 H new ATOM 79 N LEU A 6 -19.636 -1.519 -0.462 1.00 0.00 N ATOM 80 CA LEU A 6 -18.701 -0.679 -1.201 1.00 0.00 C ATOM 81 C LEU A 6 -17.543 -0.266 -0.303 1.00 0.00 C ATOM 82 O LEU A 6 -16.523 0.229 -0.777 1.00 0.00 O ATOM 83 CB LEU A 6 -19.409 0.567 -1.741 1.00 0.00 C ATOM 84 CG LEU A 6 -18.654 1.324 -2.836 1.00 0.00 C ATOM 85 CD1 LEU A 6 -19.615 1.802 -3.913 1.00 0.00 C ATOM 86 CD2 LEU A 6 -17.895 2.503 -2.244 1.00 0.00 C ATOM 0 H LEU A 6 -20.416 -1.014 -0.042 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.313 -1.254 -2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.383 0.271 -2.132 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.593 1.249 -0.911 1.00 0.00 H new ATOM 0 HG LEU A 6 -17.935 0.642 -3.290 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.061 2.338 -4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.118 0.944 -4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.356 2.467 -3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -17.364 3.029 -3.037 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.598 3.184 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -17.179 2.141 -1.506 1.00 0.00 H new ATOM 98 N GLY A 7 -17.707 -0.488 0.996 1.00 0.00 N ATOM 99 CA GLY A 7 -16.677 -0.124 1.949 1.00 0.00 C ATOM 100 C GLY A 7 -15.423 -0.962 1.810 1.00 0.00 C ATOM 101 O GLY A 7 -14.324 -0.425 1.700 1.00 0.00 O ATOM 0 H GLY A 7 -18.538 -0.915 1.406 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.422 0.927 1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.070 -0.232 2.960 1.00 0.00 H new ATOM 105 N MET A 8 -15.585 -2.280 1.815 1.00 0.00 N ATOM 106 CA MET A 8 -14.449 -3.187 1.699 1.00 0.00 C ATOM 107 C MET A 8 -13.768 -3.052 0.340 1.00 0.00 C ATOM 108 O MET A 8 -12.544 -2.986 0.257 1.00 0.00 O ATOM 109 CB MET A 8 -14.898 -4.632 1.919 1.00 0.00 C ATOM 110 CG MET A 8 -15.460 -4.887 3.309 1.00 0.00 C ATOM 111 SD MET A 8 -14.229 -4.653 4.605 1.00 0.00 S ATOM 112 CE MET A 8 -15.186 -5.058 6.064 1.00 0.00 C ATOM 0 H MET A 8 -16.490 -2.744 1.898 1.00 0.00 H new ATOM 0 HA MET A 8 -13.726 -2.916 2.469 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.655 -4.886 1.177 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.051 -5.297 1.750 1.00 0.00 H new ATOM 0 HG2 MET A 8 -16.301 -4.217 3.486 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.847 -5.905 3.360 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.558 -4.959 6.950 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.035 -4.378 6.143 1.00 0.00 H new ATOM 0 HE3 MET A 8 -15.548 -6.083 5.989 1.00 0.00 H new ATOM 122 N ALA A 9 -14.565 -3.013 -0.721 1.00 0.00 N ATOM 123 CA ALA A 9 -14.030 -2.889 -2.073 1.00 0.00 C ATOM 124 C ALA A 9 -13.264 -1.581 -2.250 1.00 0.00 C ATOM 125 O ALA A 9 -12.169 -1.563 -2.812 1.00 0.00 O ATOM 126 CB ALA A 9 -15.154 -2.985 -3.094 1.00 0.00 C ATOM 0 H ALA A 9 -15.583 -3.065 -0.672 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.331 -3.710 -2.234 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.742 -2.891 -4.099 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.654 -3.949 -2.995 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.873 -2.184 -2.920 1.00 0.00 H new ATOM 132 N PHE A 10 -13.848 -0.490 -1.767 1.00 0.00 N ATOM 133 CA PHE A 10 -13.227 0.827 -1.873 1.00 0.00 C ATOM 134 C PHE A 10 -11.990 0.934 -0.983 1.00 0.00 C ATOM 135 O PHE A 10 -10.964 1.470 -1.401 1.00 0.00 O ATOM 136 CB PHE A 10 -14.246 1.914 -1.512 1.00 0.00 C ATOM 137 CG PHE A 10 -13.643 3.262 -1.240 1.00 0.00 C ATOM 138 CD1 PHE A 10 -13.904 3.916 -0.049 1.00 0.00 C ATOM 139 CD2 PHE A 10 -12.818 3.874 -2.172 1.00 0.00 C ATOM 140 CE1 PHE A 10 -13.354 5.157 0.212 1.00 0.00 C ATOM 141 CE2 PHE A 10 -12.265 5.114 -1.917 1.00 0.00 C ATOM 142 CZ PHE A 10 -12.533 5.756 -0.724 1.00 0.00 C ATOM 0 H PHE A 10 -14.753 -0.491 -1.297 1.00 0.00 H new ATOM 0 HA PHE A 10 -12.903 0.969 -2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -14.963 2.008 -2.327 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.804 1.594 -0.632 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -14.545 3.451 0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -12.606 3.376 -3.107 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.566 5.657 1.145 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.624 5.581 -2.650 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.101 6.725 -0.523 1.00 0.00 H new ATOM 152 N TRP A 11 -12.089 0.427 0.243 1.00 0.00 N ATOM 153 CA TRP A 11 -10.969 0.474 1.177 1.00 0.00 C ATOM 154 C TRP A 11 -9.802 -0.367 0.674 1.00 0.00 C ATOM 155 O TRP A 11 -8.648 0.049 0.754 1.00 0.00 O ATOM 156 CB TRP A 11 -11.402 -0.001 2.565 1.00 0.00 C ATOM 157 CG TRP A 11 -11.882 1.112 3.448 1.00 0.00 C ATOM 158 CD1 TRP A 11 -13.157 1.316 3.894 1.00 0.00 C ATOM 159 CD2 TRP A 11 -11.093 2.180 3.988 1.00 0.00 C ATOM 160 NE1 TRP A 11 -13.208 2.441 4.681 1.00 0.00 N ATOM 161 CE2 TRP A 11 -11.954 2.990 4.753 1.00 0.00 C ATOM 162 CE3 TRP A 11 -9.742 2.530 3.901 1.00 0.00 C ATOM 163 CZ2 TRP A 11 -11.508 4.125 5.426 1.00 0.00 C ATOM 164 CZ3 TRP A 11 -9.301 3.658 4.569 1.00 0.00 C ATOM 165 CH2 TRP A 11 -10.182 4.443 5.323 1.00 0.00 C ATOM 0 H TRP A 11 -12.929 -0.019 0.611 1.00 0.00 H new ATOM 0 HA TRP A 11 -10.639 1.510 1.250 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -12.197 -0.739 2.458 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -10.564 -0.503 3.048 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -14.002 0.685 3.662 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -14.043 2.808 5.137 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -9.055 1.930 3.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -12.185 4.732 6.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -8.260 3.938 4.508 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.807 5.317 5.834 1.00 0.00 H new ATOM 176 N HIS A 12 -10.110 -1.550 0.159 1.00 0.00 N ATOM 177 CA HIS A 12 -9.086 -2.448 -0.363 1.00 0.00 C ATOM 178 C HIS A 12 -8.456 -1.876 -1.629 1.00 0.00 C ATOM 179 O HIS A 12 -7.245 -1.973 -1.829 1.00 0.00 O ATOM 180 CB HIS A 12 -9.683 -3.827 -0.647 1.00 0.00 C ATOM 181 CG HIS A 12 -10.025 -4.597 0.591 1.00 0.00 C ATOM 182 ND1 HIS A 12 -10.471 -4.017 1.758 1.00 0.00 N ATOM 183 CD2 HIS A 12 -9.980 -5.933 0.832 1.00 0.00 C ATOM 184 CE1 HIS A 12 -10.679 -4.994 2.651 1.00 0.00 C ATOM 185 NE2 HIS A 12 -10.396 -6.176 2.138 1.00 0.00 N ATOM 0 H HIS A 12 -11.061 -1.911 0.091 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.306 -2.550 0.392 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.583 -3.707 -1.251 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.975 -4.405 -1.241 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.671 -6.687 0.123 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.032 -4.835 3.659 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.467 -7.081 2.603 1.00 0.00 H new ATOM 193 N ASP A 13 -9.287 -1.282 -2.483 1.00 0.00 N ATOM 194 CA ASP A 13 -8.810 -0.699 -3.731 1.00 0.00 C ATOM 195 C ASP A 13 -7.914 0.506 -3.466 1.00 0.00 C ATOM 196 O ASP A 13 -6.880 0.669 -4.111 1.00 0.00 O ATOM 197 CB ASP A 13 -9.991 -0.288 -4.612 1.00 0.00 C ATOM 198 CG ASP A 13 -9.548 0.336 -5.921 1.00 0.00 C ATOM 199 OD1 ASP A 13 -9.458 1.580 -5.986 1.00 0.00 O ATOM 200 OD2 ASP A 13 -9.289 -0.420 -6.881 1.00 0.00 O ATOM 0 H ASP A 13 -10.292 -1.193 -2.332 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.223 -1.455 -4.252 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.607 -1.163 -4.820 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.617 0.420 -4.069 1.00 0.00 H new ATOM 205 N LEU A 14 -8.316 1.353 -2.521 1.00 0.00 N ATOM 206 CA LEU A 14 -7.529 2.532 -2.177 1.00 0.00 C ATOM 207 C LEU A 14 -6.284 2.130 -1.400 1.00 0.00 C ATOM 208 O LEU A 14 -5.253 2.792 -1.479 1.00 0.00 O ATOM 209 CB LEU A 14 -8.365 3.543 -1.380 1.00 0.00 C ATOM 210 CG LEU A 14 -8.592 3.216 0.096 1.00 0.00 C ATOM 211 CD1 LEU A 14 -7.449 3.755 0.942 1.00 0.00 C ATOM 212 CD2 LEU A 14 -9.918 3.796 0.562 1.00 0.00 C ATOM 0 H LEU A 14 -9.176 1.245 -1.984 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.219 3.015 -3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.879 4.516 -1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.337 3.640 -1.863 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.624 2.133 0.213 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.627 3.513 1.990 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.512 3.302 0.619 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.388 4.837 0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.070 3.557 1.615 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.907 4.878 0.433 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.729 3.369 -0.027 1.00 0.00 H new ATOM 224 N ALA A 15 -6.393 1.040 -0.649 1.00 0.00 N ATOM 225 CA ALA A 15 -5.282 0.542 0.150 1.00 0.00 C ATOM 226 C ALA A 15 -4.175 -0.027 -0.729 1.00 0.00 C ATOM 227 O ALA A 15 -2.998 0.079 -0.396 1.00 0.00 O ATOM 228 CB ALA A 15 -5.766 -0.513 1.133 1.00 0.00 C ATOM 0 H ALA A 15 -7.244 0.483 -0.577 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.870 1.384 0.707 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.924 -0.875 1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.512 -0.077 1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.209 -1.345 0.585 1.00 0.00 H new ATOM 234 N ALA A 16 -4.561 -0.641 -1.844 1.00 0.00 N ATOM 235 CA ALA A 16 -3.596 -1.240 -2.763 1.00 0.00 C ATOM 236 C ALA A 16 -2.436 -0.284 -3.076 1.00 0.00 C ATOM 237 O ALA A 16 -1.275 -0.641 -2.873 1.00 0.00 O ATOM 238 CB ALA A 16 -4.292 -1.700 -4.039 1.00 0.00 C ATOM 0 H ALA A 16 -5.534 -0.737 -2.133 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.165 -2.112 -2.272 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.560 -2.144 -4.713 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.053 -2.440 -3.792 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.762 -0.845 -4.526 1.00 0.00 H new ATOM 244 N PRO A 17 -2.718 0.941 -3.575 1.00 0.00 N ATOM 245 CA PRO A 17 -1.666 1.917 -3.891 1.00 0.00 C ATOM 246 C PRO A 17 -1.020 2.501 -2.638 1.00 0.00 C ATOM 247 O PRO A 17 0.126 2.949 -2.671 1.00 0.00 O ATOM 248 CB PRO A 17 -2.412 3.007 -4.660 1.00 0.00 C ATOM 249 CG PRO A 17 -3.818 2.918 -4.187 1.00 0.00 C ATOM 250 CD PRO A 17 -4.063 1.467 -3.885 1.00 0.00 C ATOM 0 HA PRO A 17 -0.847 1.464 -4.450 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.990 3.991 -4.459 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.347 2.846 -5.736 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.971 3.532 -3.300 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.509 3.280 -4.948 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.745 1.343 -3.044 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.508 0.951 -4.735 1.00 0.00 H new ATOM 258 N VAL A 18 -1.762 2.493 -1.533 1.00 0.00 N ATOM 259 CA VAL A 18 -1.260 3.025 -0.270 1.00 0.00 C ATOM 260 C VAL A 18 -0.148 2.141 0.284 1.00 0.00 C ATOM 261 O VAL A 18 0.917 2.626 0.668 1.00 0.00 O ATOM 262 CB VAL A 18 -2.391 3.141 0.775 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.836 3.525 2.139 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.438 4.148 0.320 1.00 0.00 C ATOM 0 H VAL A 18 -2.712 2.124 -1.487 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.863 4.020 -0.470 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.867 2.165 0.867 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.653 3.600 2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.130 2.764 2.472 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.327 4.486 2.067 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.227 4.216 1.069 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.972 5.125 0.194 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.866 3.825 -0.629 1.00 0.00 H new ATOM 274 N ILE A 19 -0.409 0.840 0.319 1.00 0.00 N ATOM 275 CA ILE A 19 0.555 -0.129 0.818 1.00 0.00 C ATOM 276 C ILE A 19 1.728 -0.274 -0.144 1.00 0.00 C ATOM 277 O ILE A 19 2.874 -0.428 0.277 1.00 0.00 O ATOM 278 CB ILE A 19 -0.106 -1.504 1.027 1.00 0.00 C ATOM 279 CG1 ILE A 19 -1.353 -1.360 1.902 1.00 0.00 C ATOM 280 CG2 ILE A 19 0.878 -2.480 1.655 1.00 0.00 C ATOM 281 CD1 ILE A 19 -2.328 -2.508 1.761 1.00 0.00 C ATOM 0 H ILE A 19 -1.289 0.430 0.004 1.00 0.00 H new ATOM 0 HA ILE A 19 0.923 0.239 1.776 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.405 -1.899 0.056 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.047 -1.280 2.945 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.861 -0.430 1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.393 -3.446 1.795 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.741 -2.599 1.000 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.206 -2.095 2.621 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.187 -2.338 2.410 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.663 -2.576 0.726 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.837 -3.439 2.045 1.00 0.00 H new ATOM 293 N ALA A 20 1.431 -0.226 -1.441 1.00 0.00 N ATOM 294 CA ALA A 20 2.459 -0.348 -2.467 1.00 0.00 C ATOM 295 C ALA A 20 3.401 0.849 -2.437 1.00 0.00 C ATOM 296 O ALA A 20 4.607 0.709 -2.644 1.00 0.00 O ATOM 297 CB ALA A 20 1.821 -0.488 -3.841 1.00 0.00 C ATOM 0 H ALA A 20 0.486 -0.103 -1.804 1.00 0.00 H new ATOM 0 HA ALA A 20 3.043 -1.245 -2.260 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.601 -0.578 -4.597 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.192 -1.378 -3.861 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.212 0.392 -4.051 1.00 0.00 H new ATOM 303 N GLY A 21 2.843 2.028 -2.178 1.00 0.00 N ATOM 304 CA GLY A 21 3.649 3.232 -2.120 1.00 0.00 C ATOM 305 C GLY A 21 4.631 3.205 -0.967 1.00 0.00 C ATOM 306 O GLY A 21 5.805 3.540 -1.132 1.00 0.00 O ATOM 0 H GLY A 21 1.847 2.170 -2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.194 3.349 -3.057 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.997 4.100 -2.020 1.00 0.00 H new