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= -0.468 K(o=-0.47,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 23.588 -1.157 0.967 1.00 0.00 N ATOM 35 CA PHE A 3 22.344 -1.902 1.087 1.00 0.00 C ATOM 36 C PHE A 3 21.328 -1.124 1.914 1.00 0.00 C ATOM 37 O PHE A 3 20.126 -1.193 1.661 1.00 0.00 O ATOM 38 CB PHE A 3 22.602 -3.266 1.725 1.00 0.00 C ATOM 39 CG PHE A 3 21.576 -4.293 1.352 1.00 0.00 C ATOM 40 CD1 PHE A 3 21.460 -4.718 0.041 1.00 0.00 C ATOM 41 CD2 PHE A 3 20.730 -4.830 2.307 1.00 0.00 C ATOM 42 CE1 PHE A 3 20.516 -5.661 -0.314 1.00 0.00 C ATOM 43 CE2 PHE A 3 19.783 -5.774 1.960 1.00 0.00 C ATOM 44 CZ PHE A 3 19.676 -6.191 0.646 1.00 0.00 C ATOM 0 HA PHE A 3 21.937 -2.050 0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.588 -3.620 1.425 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.620 -3.156 2.809 1.00 0.00 H new ATOM 0 HD1 PHE A 3 22.115 -4.308 -0.713 1.00 0.00 H new ATOM 0 HD2 PHE A 3 20.811 -4.507 3.335 1.00 0.00 H new ATOM 0 HE1 PHE A 3 20.434 -5.984 -1.341 1.00 0.00 H new ATOM 0 HE2 PHE A 3 19.128 -6.185 2.713 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.937 -6.929 0.371 1.00 0.00 H new ATOM 54 N ALA A 4 21.819 -0.389 2.908 1.00 0.00 N ATOM 55 CA ALA A 4 20.951 0.404 3.769 1.00 0.00 C ATOM 56 C ALA A 4 20.342 1.565 2.994 1.00 0.00 C ATOM 57 O ALA A 4 19.163 1.882 3.155 1.00 0.00 O ATOM 58 CB ALA A 4 21.722 0.919 4.975 1.00 0.00 C ATOM 0 H ALA A 4 22.811 -0.327 3.136 1.00 0.00 H new ATOM 0 HA ALA A 4 20.143 -0.236 4.122 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.058 1.509 5.607 1.00 0.00 H new ATOM 0 HB2 ALA A 4 22.111 0.076 5.546 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.551 1.542 4.638 1.00 0.00 H new ATOM 64 N GLU A 5 21.155 2.196 2.151 1.00 0.00 N ATOM 65 CA GLU A 5 20.694 3.316 1.342 1.00 0.00 C ATOM 66 C GLU A 5 19.639 2.849 0.347 1.00 0.00 C ATOM 67 O GLU A 5 18.734 3.603 -0.015 1.00 0.00 O ATOM 68 CB GLU A 5 21.867 3.964 0.605 1.00 0.00 C ATOM 69 CG GLU A 5 22.887 4.608 1.531 1.00 0.00 C ATOM 70 CD GLU A 5 22.281 5.689 2.404 1.00 0.00 C ATOM 71 OE1 GLU A 5 21.875 5.375 3.543 1.00 0.00 O ATOM 72 OE2 GLU A 5 22.213 6.851 1.950 1.00 0.00 O ATOM 0 H GLU A 5 22.135 1.950 2.012 1.00 0.00 H new ATOM 0 HA GLU A 5 20.248 4.059 2.003 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.366 3.208 -0.002 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.482 4.720 -0.080 1.00 0.00 H new ATOM 0 HG2 GLU A 5 23.332 3.841 2.165 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.693 5.036 0.936 1.00 0.00 H new ATOM 79 N LEU A 6 19.762 1.599 -0.094 1.00 0.00 N ATOM 80 CA LEU A 6 18.810 1.026 -1.036 1.00 0.00 C ATOM 81 C LEU A 6 17.679 0.343 -0.282 1.00 0.00 C ATOM 82 O LEU A 6 16.642 0.015 -0.855 1.00 0.00 O ATOM 83 CB LEU A 6 19.501 0.019 -1.960 1.00 0.00 C ATOM 84 CG LEU A 6 18.677 -0.427 -3.171 1.00 0.00 C ATOM 85 CD1 LEU A 6 19.559 -0.535 -4.406 1.00 0.00 C ATOM 86 CD2 LEU A 6 17.993 -1.758 -2.893 1.00 0.00 C ATOM 0 H LEU A 6 20.511 0.966 0.187 1.00 0.00 H new ATOM 0 HA LEU A 6 18.402 1.832 -1.645 1.00 0.00 H new ATOM 0 HB2 LEU A 6 20.433 0.457 -2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.766 -0.863 -1.377 1.00 0.00 H new ATOM 0 HG LEU A 6 17.909 0.324 -3.357 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.956 -0.853 -5.257 1.00 0.00 H new ATOM 0 HD12 LEU A 6 20.005 0.436 -4.620 1.00 0.00 H new ATOM 0 HD13 LEU A 6 20.348 -1.265 -4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.412 -2.058 -3.765 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.746 -2.517 -2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 6 17.330 -1.654 -2.034 1.00 0.00 H new ATOM 98 N GLY A 7 17.886 0.145 1.015 1.00 0.00 N ATOM 99 CA GLY A 7 16.878 -0.497 1.835 1.00 0.00 C ATOM 100 C GLY A 7 15.626 0.343 1.970 1.00 0.00 C ATOM 101 O GLY A 7 14.514 -0.174 1.894 1.00 0.00 O ATOM 0 H GLY A 7 18.734 0.418 1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.620 -1.462 1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.289 -0.693 2.825 1.00 0.00 H new ATOM 105 N MET A 8 15.807 1.645 2.167 1.00 0.00 N ATOM 106 CA MET A 8 14.683 2.560 2.316 1.00 0.00 C ATOM 107 C MET A 8 13.972 2.783 0.984 1.00 0.00 C ATOM 108 O MET A 8 12.745 2.769 0.919 1.00 0.00 O ATOM 109 CB MET A 8 15.164 3.895 2.888 1.00 0.00 C ATOM 110 CG MET A 8 15.744 3.781 4.290 1.00 0.00 C ATOM 111 SD MET A 8 14.503 3.328 5.517 1.00 0.00 S ATOM 112 CE MET A 8 15.496 3.282 7.007 1.00 0.00 C ATOM 0 H MET A 8 16.723 2.090 2.227 1.00 0.00 H new ATOM 0 HA MET A 8 13.970 2.111 3.007 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.920 4.315 2.224 1.00 0.00 H new ATOM 0 HB3 MET A 8 14.329 4.596 2.905 1.00 0.00 H new ATOM 0 HG2 MET A 8 16.540 3.036 4.291 1.00 0.00 H new ATOM 0 HG3 MET A 8 16.197 4.732 4.570 1.00 0.00 H new ATOM 0 HE1 MET A 8 14.866 3.015 7.856 1.00 0.00 H new ATOM 0 HE2 MET A 8 16.287 2.541 6.894 1.00 0.00 H new ATOM 0 HE3 MET A 8 15.940 4.263 7.179 1.00 0.00 H new ATOM 122 N ALA A 9 14.747 2.988 -0.077 1.00 0.00 N ATOM 123 CA ALA A 9 14.181 3.209 -1.404 1.00 0.00 C ATOM 124 C ALA A 9 13.410 1.983 -1.879 1.00 0.00 C ATOM 125 O ALA A 9 12.316 2.098 -2.433 1.00 0.00 O ATOM 126 CB ALA A 9 15.280 3.557 -2.396 1.00 0.00 C ATOM 0 H ALA A 9 15.766 3.006 -0.044 1.00 0.00 H new ATOM 0 HA ALA A 9 13.485 4.046 -1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.843 3.719 -3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.789 4.464 -2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.997 2.737 -2.447 1.00 0.00 H new ATOM 132 N PHE A 10 13.993 0.810 -1.659 1.00 0.00 N ATOM 133 CA PHE A 10 13.373 -0.448 -2.060 1.00 0.00 C ATOM 134 C PHE A 10 12.139 -0.749 -1.211 1.00 0.00 C ATOM 135 O PHE A 10 11.092 -1.120 -1.740 1.00 0.00 O ATOM 136 CB PHE A 10 14.396 -1.586 -1.958 1.00 0.00 C ATOM 137 CG PHE A 10 13.803 -2.967 -2.003 1.00 0.00 C ATOM 138 CD1 PHE A 10 14.181 -3.917 -1.068 1.00 0.00 C ATOM 139 CD2 PHE A 10 12.875 -3.316 -2.972 1.00 0.00 C ATOM 140 CE1 PHE A 10 13.645 -5.189 -1.097 1.00 0.00 C ATOM 141 CE2 PHE A 10 12.335 -4.588 -3.006 1.00 0.00 C ATOM 142 CZ PHE A 10 12.721 -5.526 -2.067 1.00 0.00 C ATOM 0 H PHE A 10 14.899 0.704 -1.203 1.00 0.00 H new ATOM 0 HA PHE A 10 13.045 -0.360 -3.096 1.00 0.00 H new ATOM 0 HB2 PHE A 10 15.113 -1.486 -2.773 1.00 0.00 H new ATOM 0 HB3 PHE A 10 14.953 -1.474 -1.028 1.00 0.00 H new ATOM 0 HD1 PHE A 10 14.903 -3.659 -0.308 1.00 0.00 H new ATOM 0 HD2 PHE A 10 12.571 -2.586 -3.708 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.948 -5.920 -0.362 1.00 0.00 H new ATOM 0 HE2 PHE A 10 11.612 -4.849 -3.765 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.301 -6.521 -2.092 1.00 0.00 H new ATOM 152 N TRP A 11 12.265 -0.592 0.105 1.00 0.00 N ATOM 153 CA TRP A 11 11.149 -0.850 1.008 1.00 0.00 C ATOM 154 C TRP A 11 9.988 0.096 0.727 1.00 0.00 C ATOM 155 O TRP A 11 8.829 -0.312 0.737 1.00 0.00 O ATOM 156 CB TRP A 11 11.588 -0.723 2.468 1.00 0.00 C ATOM 157 CG TRP A 11 11.980 -2.031 3.083 1.00 0.00 C ATOM 158 CD1 TRP A 11 13.230 -2.412 3.480 1.00 0.00 C ATOM 159 CD2 TRP A 11 11.114 -3.135 3.369 1.00 0.00 C ATOM 160 NE1 TRP A 11 13.192 -3.685 3.997 1.00 0.00 N ATOM 161 CE2 TRP A 11 11.905 -4.150 3.939 1.00 0.00 C ATOM 162 CE3 TRP A 11 9.745 -3.363 3.198 1.00 0.00 C ATOM 163 CZ2 TRP A 11 11.372 -5.373 4.340 1.00 0.00 C ATOM 164 CZ3 TRP A 11 9.218 -4.577 3.596 1.00 0.00 C ATOM 165 CH2 TRP A 11 10.030 -5.569 4.161 1.00 0.00 C ATOM 0 H TRP A 11 13.123 -0.289 0.566 1.00 0.00 H new ATOM 0 HA TRP A 11 10.812 -1.872 0.833 1.00 0.00 H new ATOM 0 HB2 TRP A 11 12.430 -0.034 2.529 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.776 -0.285 3.048 1.00 0.00 H new ATOM 0 HD1 TRP A 11 14.118 -1.803 3.400 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.992 -4.200 4.364 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.111 -2.604 2.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 11.996 -6.139 4.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.162 -4.764 3.469 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.588 -6.507 4.461 1.00 0.00 H new ATOM 176 N HIS A 12 10.305 1.362 0.481 1.00 0.00 N ATOM 177 CA HIS A 12 9.284 2.361 0.194 1.00 0.00 C ATOM 178 C HIS A 12 8.621 2.096 -1.154 1.00 0.00 C ATOM 179 O HIS A 12 7.407 2.241 -1.296 1.00 0.00 O ATOM 180 CB HIS A 12 9.890 3.766 0.215 1.00 0.00 C ATOM 181 CG HIS A 12 10.199 4.259 1.595 1.00 0.00 C ATOM 182 ND1 HIS A 12 10.662 3.454 2.611 1.00 0.00 N ATOM 183 CD2 HIS A 12 10.099 5.506 2.121 1.00 0.00 C ATOM 184 CE1 HIS A 12 10.825 4.219 3.699 1.00 0.00 C ATOM 185 NE2 HIS A 12 10.498 5.473 3.454 1.00 0.00 N ATOM 0 H HIS A 12 11.260 1.720 0.475 1.00 0.00 H new ATOM 0 HA HIS A 12 8.521 2.293 0.969 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.805 3.768 -0.377 1.00 0.00 H new ATOM 0 HB3 HIS A 12 9.199 4.459 -0.264 1.00 0.00 H new ATOM 0 HD2 HIS A 12 9.763 6.384 1.590 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.178 3.856 4.653 1.00 0.00 H new ATOM 0 HE2 HIS A 12 10.531 6.256 4.106 1.00 0.00 H new ATOM 193 N ASP A 13 9.423 1.707 -2.142 1.00 0.00 N ATOM 194 CA ASP A 13 8.906 1.427 -3.476 1.00 0.00 C ATOM 195 C ASP A 13 7.974 0.220 -3.459 1.00 0.00 C ATOM 196 O ASP A 13 6.918 0.236 -4.090 1.00 0.00 O ATOM 197 CB ASP A 13 10.056 1.185 -4.455 1.00 0.00 C ATOM 198 CG ASP A 13 9.567 0.894 -5.861 1.00 0.00 C ATOM 199 OD1 ASP A 13 9.464 -0.299 -6.218 1.00 0.00 O ATOM 200 OD2 ASP A 13 9.286 1.858 -6.604 1.00 0.00 O ATOM 0 H ASP A 13 10.430 1.579 -2.043 1.00 0.00 H new ATOM 0 HA ASP A 13 8.337 2.297 -3.805 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.705 2.061 -4.473 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.659 0.348 -4.103 1.00 0.00 H new ATOM 205 N LEU A 14 8.370 -0.828 -2.739 1.00 0.00 N ATOM 206 CA LEU A 14 7.554 -2.033 -2.643 1.00 0.00 C ATOM 207 C LEU A 14 6.341 -1.789 -1.756 1.00 0.00 C ATOM 208 O LEU A 14 5.292 -2.397 -1.945 1.00 0.00 O ATOM 209 CB LEU A 14 8.378 -3.218 -2.123 1.00 0.00 C ATOM 210 CG LEU A 14 8.643 -3.247 -0.619 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.517 -3.967 0.103 1.00 0.00 C ATOM 212 CD2 LEU A 14 9.976 -3.922 -0.332 1.00 0.00 C ATOM 0 H LEU A 14 9.246 -0.866 -2.217 1.00 0.00 H new ATOM 0 HA LEU A 14 7.203 -2.283 -3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.865 -4.139 -2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.338 -3.221 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 14 8.687 -2.221 -0.253 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.721 -3.979 1.174 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.576 -3.448 -0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.445 -4.991 -0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.153 -3.936 0.744 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.955 -4.944 -0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.777 -3.370 -0.824 1.00 0.00 H new ATOM 224 N ALA A 15 6.499 -0.896 -0.785 1.00 0.00 N ATOM 225 CA ALA A 15 5.423 -0.568 0.141 1.00 0.00 C ATOM 226 C ALA A 15 4.308 0.213 -0.548 1.00 0.00 C ATOM 227 O ALA A 15 3.138 0.055 -0.209 1.00 0.00 O ATOM 228 CB ALA A 15 5.963 0.219 1.324 1.00 0.00 C ATOM 0 H ALA A 15 7.366 -0.385 -0.619 1.00 0.00 H new ATOM 0 HA ALA A 15 5.000 -1.506 0.501 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.147 0.456 2.006 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.711 -0.377 1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.419 1.143 0.969 1.00 0.00 H new ATOM 234 N ALA A 16 4.677 1.061 -1.505 1.00 0.00 N ATOM 235 CA ALA A 16 3.703 1.875 -2.232 1.00 0.00 C ATOM 236 C ALA A 16 2.504 1.044 -2.708 1.00 0.00 C ATOM 237 O ALA A 16 1.362 1.378 -2.393 1.00 0.00 O ATOM 238 CB ALA A 16 4.372 2.592 -3.399 1.00 0.00 C ATOM 0 H ALA A 16 5.644 1.203 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 16 3.317 2.624 -1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.633 3.193 -3.929 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.164 3.240 -3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.798 1.857 -4.081 1.00 0.00 H new ATOM 244 N PRO A 17 2.731 -0.048 -3.471 1.00 0.00 N ATOM 245 CA PRO A 17 1.639 -0.900 -3.957 1.00 0.00 C ATOM 246 C PRO A 17 1.003 -1.719 -2.838 1.00 0.00 C ATOM 247 O PRO A 17 -0.158 -2.119 -2.931 1.00 0.00 O ATOM 248 CB PRO A 17 2.331 -1.821 -4.963 1.00 0.00 C ATOM 249 CG PRO A 17 3.747 -1.881 -4.516 1.00 0.00 C ATOM 250 CD PRO A 17 4.050 -0.533 -3.928 1.00 0.00 C ATOM 0 HA PRO A 17 0.823 -0.316 -4.383 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.876 -2.812 -4.969 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.253 -1.428 -5.977 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.891 -2.670 -3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.411 -2.101 -5.352 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.758 -0.606 -3.103 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.489 0.137 -4.667 1.00 0.00 H new ATOM 258 N VAL A 18 1.772 -1.967 -1.781 1.00 0.00 N ATOM 259 CA VAL A 18 1.286 -2.739 -0.642 1.00 0.00 C ATOM 260 C VAL A 18 0.244 -1.947 0.142 1.00 0.00 C ATOM 261 O VAL A 18 -0.804 -2.474 0.513 1.00 0.00 O ATOM 262 CB VAL A 18 2.443 -3.136 0.298 1.00 0.00 C ATOM 263 CG1 VAL A 18 1.914 -3.831 1.543 1.00 0.00 C ATOM 264 CG2 VAL A 18 3.440 -4.027 -0.431 1.00 0.00 C ATOM 0 H VAL A 18 2.735 -1.644 -1.690 1.00 0.00 H new ATOM 0 HA VAL A 18 0.827 -3.646 -1.035 1.00 0.00 H new ATOM 0 HB VAL A 18 2.957 -2.227 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.748 -4.102 2.191 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.243 -3.159 2.077 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.372 -4.731 1.254 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.250 -4.298 0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.937 -4.931 -0.774 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.848 -3.491 -1.288 1.00 0.00 H new ATOM 274 N ILE A 19 0.548 -0.679 0.391 1.00 0.00 N ATOM 275 CA ILE A 19 -0.348 0.204 1.126 1.00 0.00 C ATOM 276 C ILE A 19 -1.581 0.542 0.295 1.00 0.00 C ATOM 277 O ILE A 19 -2.706 0.526 0.797 1.00 0.00 O ATOM 278 CB ILE A 19 0.372 1.509 1.522 1.00 0.00 C ATOM 279 CG1 ILE A 19 1.645 1.192 2.311 1.00 0.00 C ATOM 280 CG2 ILE A 19 -0.553 2.404 2.334 1.00 0.00 C ATOM 281 CD1 ILE A 19 2.641 2.330 2.339 1.00 0.00 C ATOM 0 H ILE A 19 1.417 -0.236 0.091 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.659 -0.322 2.029 1.00 0.00 H new ATOM 0 HB ILE A 19 0.651 2.043 0.613 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.373 0.934 3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.122 0.314 1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.028 3.320 2.604 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.433 2.652 1.740 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.862 1.882 3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.517 2.033 2.916 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.943 2.575 1.321 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.182 3.204 2.801 1.00 0.00 H new ATOM 293 N ALA A 20 -1.358 0.849 -0.978 1.00 0.00 N ATOM 294 CA ALA A 20 -2.442 1.191 -1.891 1.00 0.00 C ATOM 295 C ALA A 20 -3.417 0.029 -2.040 1.00 0.00 C ATOM 296 O ALA A 20 -4.622 0.233 -2.192 1.00 0.00 O ATOM 297 CB ALA A 20 -1.876 1.591 -3.245 1.00 0.00 C ATOM 0 H ALA A 20 -0.431 0.868 -1.403 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.990 2.036 -1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.693 1.845 -3.920 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.223 2.455 -3.125 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.306 0.760 -3.661 1.00 0.00 H new ATOM 303 N GLY A 21 -2.888 -1.190 -1.995 1.00 0.00 N ATOM 304 CA GLY A 21 -3.725 -2.368 -2.121 1.00 0.00 C ATOM 305 C GLY A 21 -4.692 -2.512 -0.963 1.00 0.00 C ATOM 306 O GLY A 21 -5.873 -2.797 -1.163 1.00 0.00 O ATOM 0 H GLY A 21 -1.894 -1.382 -1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.285 -2.315 -3.055 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.094 -3.255 -2.177 1.00 0.00 H new