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= -0.675 K(o=-0.68,f=-2) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 23.280 -0.816 1.253 1.00 0.00 N ATOM 35 CA PHE A 3 22.034 -1.411 1.718 1.00 0.00 C ATOM 36 C PHE A 3 21.081 -0.338 2.228 1.00 0.00 C ATOM 37 O PHE A 3 19.864 -0.457 2.090 1.00 0.00 O ATOM 38 CB PHE A 3 22.315 -2.428 2.824 1.00 0.00 C ATOM 39 CG PHE A 3 21.297 -3.528 2.896 1.00 0.00 C ATOM 40 CD1 PHE A 3 20.496 -3.681 4.015 1.00 0.00 C ATOM 41 CD2 PHE A 3 21.142 -4.409 1.839 1.00 0.00 C ATOM 42 CE1 PHE A 3 19.558 -4.694 4.079 1.00 0.00 C ATOM 43 CE2 PHE A 3 20.207 -5.424 1.896 1.00 0.00 C ATOM 44 CZ PHE A 3 19.413 -5.567 3.018 1.00 0.00 C ATOM 0 HA PHE A 3 21.564 -1.920 0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.300 -2.865 2.663 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.348 -1.911 3.783 1.00 0.00 H new ATOM 0 HD1 PHE A 3 20.605 -3.001 4.847 1.00 0.00 H new ATOM 0 HD2 PHE A 3 21.760 -4.301 0.960 1.00 0.00 H new ATOM 0 HE1 PHE A 3 18.939 -4.803 4.957 1.00 0.00 H new ATOM 0 HE2 PHE A 3 20.097 -6.105 1.065 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.681 -6.359 3.065 1.00 0.00 H new ATOM 54 N ALA A 4 21.644 0.709 2.824 1.00 0.00 N ATOM 55 CA ALA A 4 20.845 1.807 3.352 1.00 0.00 C ATOM 56 C ALA A 4 20.217 2.613 2.222 1.00 0.00 C ATOM 57 O ALA A 4 19.045 2.986 2.290 1.00 0.00 O ATOM 58 CB ALA A 4 21.698 2.706 4.234 1.00 0.00 C ATOM 0 H ALA A 4 22.650 0.819 2.953 1.00 0.00 H new ATOM 0 HA ALA A 4 20.042 1.385 3.956 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.087 3.522 4.621 1.00 0.00 H new ATOM 0 HB2 ALA A 4 22.098 2.126 5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.521 3.115 3.648 1.00 0.00 H new ATOM 64 N GLU A 5 21.003 2.875 1.181 1.00 0.00 N ATOM 65 CA GLU A 5 20.521 3.632 0.033 1.00 0.00 C ATOM 66 C GLU A 5 19.465 2.839 -0.729 1.00 0.00 C ATOM 67 O GLU A 5 18.526 3.411 -1.283 1.00 0.00 O ATOM 68 CB GLU A 5 21.682 3.993 -0.897 1.00 0.00 C ATOM 69 CG GLU A 5 22.689 4.941 -0.266 1.00 0.00 C ATOM 70 CD GLU A 5 22.056 6.239 0.198 1.00 0.00 C ATOM 71 OE1 GLU A 5 22.015 7.198 -0.601 1.00 0.00 O ATOM 72 OE2 GLU A 5 21.601 6.295 1.360 1.00 0.00 O ATOM 0 H GLU A 5 21.975 2.574 1.110 1.00 0.00 H new ATOM 0 HA GLU A 5 20.067 4.553 0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.194 3.079 -1.198 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.283 4.449 -1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 5 23.164 4.449 0.583 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.476 5.162 -0.987 1.00 0.00 H new ATOM 79 N LEU A 6 19.623 1.518 -0.751 1.00 0.00 N ATOM 80 CA LEU A 6 18.674 0.650 -1.437 1.00 0.00 C ATOM 81 C LEU A 6 17.536 0.273 -0.499 1.00 0.00 C ATOM 82 O LEU A 6 16.502 -0.230 -0.931 1.00 0.00 O ATOM 83 CB LEU A 6 19.371 -0.616 -1.941 1.00 0.00 C ATOM 84 CG LEU A 6 18.591 -1.416 -2.987 1.00 0.00 C ATOM 85 CD1 LEU A 6 19.528 -1.948 -4.059 1.00 0.00 C ATOM 86 CD2 LEU A 6 17.836 -2.561 -2.329 1.00 0.00 C ATOM 0 H LEU A 6 20.397 1.028 -0.303 1.00 0.00 H new ATOM 0 HA LEU A 6 18.269 1.191 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 6 20.335 -0.336 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.574 -1.264 -1.088 1.00 0.00 H new ATOM 0 HG LEU A 6 17.868 -0.750 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.956 -2.514 -4.794 1.00 0.00 H new ATOM 0 HD12 LEU A 6 20.028 -1.114 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 6 20.274 -2.598 -3.601 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.287 -3.119 -3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.543 -3.225 -1.831 1.00 0.00 H new ATOM 0 HD23 LEU A 6 17.136 -2.161 -1.595 1.00 0.00 H new ATOM 98 N GLY A 7 17.733 0.538 0.788 1.00 0.00 N ATOM 99 CA GLY A 7 16.719 0.219 1.774 1.00 0.00 C ATOM 100 C GLY A 7 15.474 1.067 1.622 1.00 0.00 C ATOM 101 O GLY A 7 14.362 0.546 1.601 1.00 0.00 O ATOM 0 H GLY A 7 18.577 0.968 1.165 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.450 -0.834 1.686 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.131 0.361 2.773 1.00 0.00 H new ATOM 105 N MET A 8 15.659 2.378 1.512 1.00 0.00 N ATOM 106 CA MET A 8 14.538 3.297 1.364 1.00 0.00 C ATOM 107 C MET A 8 13.836 3.094 0.025 1.00 0.00 C ATOM 108 O MET A 8 12.610 3.046 -0.040 1.00 0.00 O ATOM 109 CB MET A 8 15.018 4.744 1.488 1.00 0.00 C ATOM 110 CG MET A 8 15.646 5.062 2.836 1.00 0.00 C ATOM 111 SD MET A 8 14.466 4.944 4.194 1.00 0.00 S ATOM 112 CE MET A 8 15.493 5.430 5.578 1.00 0.00 C ATOM 0 H MET A 8 16.575 2.827 1.523 1.00 0.00 H new ATOM 0 HA MET A 8 13.824 3.088 2.161 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.745 4.946 0.701 1.00 0.00 H new ATOM 0 HB3 MET A 8 14.174 5.414 1.322 1.00 0.00 H new ATOM 0 HG2 MET A 8 16.474 4.377 3.018 1.00 0.00 H new ATOM 0 HG3 MET A 8 16.065 6.068 2.810 1.00 0.00 H new ATOM 0 HE1 MET A 8 14.903 5.407 6.494 1.00 0.00 H new ATOM 0 HE2 MET A 8 16.332 4.740 5.668 1.00 0.00 H new ATOM 0 HE3 MET A 8 15.870 6.440 5.415 1.00 0.00 H new ATOM 122 N ALA A 9 14.620 2.975 -1.041 1.00 0.00 N ATOM 123 CA ALA A 9 14.068 2.776 -2.377 1.00 0.00 C ATOM 124 C ALA A 9 13.269 1.479 -2.457 1.00 0.00 C ATOM 125 O ALA A 9 12.173 1.445 -3.017 1.00 0.00 O ATOM 126 CB ALA A 9 15.184 2.773 -3.410 1.00 0.00 C ATOM 0 H ALA A 9 15.639 3.013 -1.007 1.00 0.00 H new ATOM 0 HA ALA A 9 13.389 3.602 -2.589 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.760 2.624 -4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.710 3.727 -3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.883 1.966 -3.189 1.00 0.00 H new ATOM 132 N PHE A 10 13.831 0.414 -1.896 1.00 0.00 N ATOM 133 CA PHE A 10 13.183 -0.893 -1.901 1.00 0.00 C ATOM 134 C PHE A 10 11.950 -0.907 -0.997 1.00 0.00 C ATOM 135 O PHE A 10 10.897 -1.410 -1.385 1.00 0.00 O ATOM 136 CB PHE A 10 14.184 -1.969 -1.469 1.00 0.00 C ATOM 137 CG PHE A 10 13.564 -3.290 -1.110 1.00 0.00 C ATOM 138 CD1 PHE A 10 13.901 -3.916 0.077 1.00 0.00 C ATOM 139 CD2 PHE A 10 12.648 -3.903 -1.953 1.00 0.00 C ATOM 140 CE1 PHE A 10 13.339 -5.130 0.421 1.00 0.00 C ATOM 141 CE2 PHE A 10 12.082 -5.117 -1.614 1.00 0.00 C ATOM 142 CZ PHE A 10 12.428 -5.731 -0.426 1.00 0.00 C ATOM 0 H PHE A 10 14.738 0.430 -1.430 1.00 0.00 H new ATOM 0 HA PHE A 10 12.846 -1.106 -2.915 1.00 0.00 H new ATOM 0 HB2 PHE A 10 14.900 -2.126 -2.276 1.00 0.00 H new ATOM 0 HB3 PHE A 10 14.746 -1.601 -0.611 1.00 0.00 H new ATOM 0 HD1 PHE A 10 14.612 -3.450 0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 10 12.375 -3.427 -2.883 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.611 -5.608 1.350 1.00 0.00 H new ATOM 0 HE2 PHE A 10 11.370 -5.585 -2.277 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.987 -6.680 -0.160 1.00 0.00 H new ATOM 152 N TRP A 11 12.085 -0.356 0.206 1.00 0.00 N ATOM 153 CA TRP A 11 10.974 -0.314 1.151 1.00 0.00 C ATOM 154 C TRP A 11 9.823 0.524 0.606 1.00 0.00 C ATOM 155 O TRP A 11 8.657 0.162 0.759 1.00 0.00 O ATOM 156 CB TRP A 11 11.437 0.238 2.500 1.00 0.00 C ATOM 157 CG TRP A 11 11.910 -0.826 3.446 1.00 0.00 C ATOM 158 CD1 TRP A 11 13.191 -1.044 3.866 1.00 0.00 C ATOM 159 CD2 TRP A 11 11.103 -1.821 4.087 1.00 0.00 C ATOM 160 NE1 TRP A 11 13.229 -2.111 4.731 1.00 0.00 N ATOM 161 CE2 TRP A 11 11.960 -2.604 4.883 1.00 0.00 C ATOM 162 CE3 TRP A 11 9.739 -2.123 4.068 1.00 0.00 C ATOM 163 CZ2 TRP A 11 11.497 -3.670 5.651 1.00 0.00 C ATOM 164 CZ3 TRP A 11 9.281 -3.182 4.829 1.00 0.00 C ATOM 165 CH2 TRP A 11 10.158 -3.943 5.612 1.00 0.00 C ATOM 0 H TRP A 11 12.948 0.066 0.548 1.00 0.00 H new ATOM 0 HA TRP A 11 10.616 -1.334 1.293 1.00 0.00 H new ATOM 0 HB2 TRP A 11 12.244 0.952 2.335 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.616 0.786 2.962 1.00 0.00 H new ATOM 0 HD1 TRP A 11 14.049 -0.463 3.563 1.00 0.00 H new ATOM 0 HE1 TRP A 11 14.066 -2.476 5.186 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.055 -1.540 3.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 12.171 -4.259 6.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.229 -3.427 4.820 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.768 -4.763 6.197 1.00 0.00 H new ATOM 176 N HIS A 12 10.155 1.643 -0.028 1.00 0.00 N ATOM 177 CA HIS A 12 9.144 2.524 -0.601 1.00 0.00 C ATOM 178 C HIS A 12 8.456 1.856 -1.787 1.00 0.00 C ATOM 179 O HIS A 12 7.242 1.973 -1.960 1.00 0.00 O ATOM 180 CB HIS A 12 9.771 3.851 -1.036 1.00 0.00 C ATOM 181 CG HIS A 12 10.151 4.737 0.110 1.00 0.00 C ATOM 182 ND1 HIS A 12 10.575 4.270 1.334 1.00 0.00 N ATOM 183 CD2 HIS A 12 10.165 6.092 0.201 1.00 0.00 C ATOM 184 CE1 HIS A 12 10.826 5.330 2.114 1.00 0.00 C ATOM 185 NE2 HIS A 12 10.593 6.459 1.474 1.00 0.00 N ATOM 0 H HIS A 12 11.115 1.961 -0.158 1.00 0.00 H new ATOM 0 HA HIS A 12 8.396 2.725 0.166 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.658 3.645 -1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 12 9.069 4.382 -1.678 1.00 0.00 H new ATOM 0 HD2 HIS A 12 9.888 6.776 -0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.174 5.268 3.135 1.00 0.00 H new ATOM 0 HE2 HIS A 12 10.704 7.406 1.837 1.00 0.00 H new ATOM 193 N ASP A 13 9.240 1.156 -2.602 1.00 0.00 N ATOM 194 CA ASP A 13 8.708 0.474 -3.775 1.00 0.00 C ATOM 195 C ASP A 13 7.776 -0.665 -3.376 1.00 0.00 C ATOM 196 O ASP A 13 6.715 -0.843 -3.973 1.00 0.00 O ATOM 197 CB ASP A 13 9.851 -0.069 -4.636 1.00 0.00 C ATOM 198 CG ASP A 13 9.350 -0.838 -5.842 1.00 0.00 C ATOM 199 OD1 ASP A 13 9.173 -2.070 -5.730 1.00 0.00 O ATOM 200 OD2 ASP A 13 9.134 -0.209 -6.899 1.00 0.00 O ATOM 0 H ASP A 13 10.246 1.047 -2.471 1.00 0.00 H new ATOM 0 HA ASP A 13 8.135 1.200 -4.352 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.476 0.759 -4.970 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.482 -0.719 -4.030 1.00 0.00 H new ATOM 205 N LEU A 14 8.176 -1.437 -2.368 1.00 0.00 N ATOM 206 CA LEU A 14 7.359 -2.550 -1.896 1.00 0.00 C ATOM 207 C LEU A 14 6.154 -2.042 -1.119 1.00 0.00 C ATOM 208 O LEU A 14 5.104 -2.678 -1.104 1.00 0.00 O ATOM 209 CB LEU A 14 8.189 -3.520 -1.045 1.00 0.00 C ATOM 210 CG LEU A 14 8.491 -3.076 0.386 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.360 -3.480 1.318 1.00 0.00 C ATOM 212 CD2 LEU A 14 9.809 -3.678 0.853 1.00 0.00 C ATOM 0 H LEU A 14 9.055 -1.313 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 14 6.996 -3.095 -2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.664 -4.474 -1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.136 -3.699 -1.555 1.00 0.00 H new ATOM 0 HG LEU A 14 8.578 -1.990 0.405 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.591 -3.156 2.333 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.433 -3.010 0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.244 -4.564 1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.015 -3.355 1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.743 -4.766 0.822 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.614 -3.345 0.198 1.00 0.00 H new ATOM 224 N ALA A 15 6.316 -0.894 -0.470 1.00 0.00 N ATOM 225 CA ALA A 15 5.243 -0.297 0.316 1.00 0.00 C ATOM 226 C ALA A 15 4.126 0.235 -0.575 1.00 0.00 C ATOM 227 O ALA A 15 2.956 0.183 -0.205 1.00 0.00 O ATOM 228 CB ALA A 15 5.787 0.816 1.198 1.00 0.00 C ATOM 0 H ALA A 15 7.183 -0.357 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 15 4.823 -1.079 0.949 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.973 1.251 1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.538 0.409 1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.240 1.586 0.574 1.00 0.00 H new ATOM 234 N ALA A 16 4.495 0.753 -1.744 1.00 0.00 N ATOM 235 CA ALA A 16 3.518 1.308 -2.680 1.00 0.00 C ATOM 236 C ALA A 16 2.316 0.372 -2.872 1.00 0.00 C ATOM 237 O ALA A 16 1.175 0.790 -2.675 1.00 0.00 O ATOM 238 CB ALA A 16 4.181 1.636 -4.013 1.00 0.00 C ATOM 0 H ALA A 16 5.462 0.800 -2.066 1.00 0.00 H new ATOM 0 HA ALA A 16 3.135 2.234 -2.250 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.439 2.048 -4.697 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.974 2.367 -3.855 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.605 0.728 -4.442 1.00 0.00 H new ATOM 244 N PRO A 17 2.541 -0.904 -3.258 1.00 0.00 N ATOM 245 CA PRO A 17 1.448 -1.866 -3.453 1.00 0.00 C ATOM 246 C PRO A 17 0.815 -2.302 -2.133 1.00 0.00 C ATOM 247 O PRO A 17 -0.343 -2.719 -2.097 1.00 0.00 O ATOM 248 CB PRO A 17 2.136 -3.055 -4.125 1.00 0.00 C ATOM 249 CG PRO A 17 3.555 -2.971 -3.690 1.00 0.00 C ATOM 250 CD PRO A 17 3.859 -1.507 -3.550 1.00 0.00 C ATOM 0 HA PRO A 17 0.632 -1.439 -4.036 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.684 -3.998 -3.818 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.051 -2.999 -5.210 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.705 -3.493 -2.745 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.215 -3.439 -4.420 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.572 -1.321 -2.747 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.293 -1.099 -4.463 1.00 0.00 H new ATOM 258 N VAL A 18 1.585 -2.204 -1.053 1.00 0.00 N ATOM 259 CA VAL A 18 1.106 -2.592 0.270 1.00 0.00 C ATOM 260 C VAL A 18 0.052 -1.614 0.780 1.00 0.00 C ATOM 261 O VAL A 18 -1.010 -2.018 1.255 1.00 0.00 O ATOM 262 CB VAL A 18 2.269 -2.662 1.282 1.00 0.00 C ATOM 263 CG1 VAL A 18 1.749 -2.936 2.686 1.00 0.00 C ATOM 264 CG2 VAL A 18 3.275 -3.726 0.864 1.00 0.00 C ATOM 0 H VAL A 18 2.545 -1.859 -1.068 1.00 0.00 H new ATOM 0 HA VAL A 18 0.657 -3.581 0.174 1.00 0.00 H new ATOM 0 HB VAL A 18 2.773 -1.696 1.291 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.587 -2.981 3.382 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.071 -2.137 2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.216 -3.887 2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.089 -3.762 1.588 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.782 -4.697 0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.676 -3.481 -0.120 1.00 0.00 H new ATOM 274 N ILE A 19 0.359 -0.328 0.677 1.00 0.00 N ATOM 275 CA ILE A 19 -0.546 0.722 1.124 1.00 0.00 C ATOM 276 C ILE A 19 -1.765 0.815 0.214 1.00 0.00 C ATOM 277 O ILE A 19 -2.893 0.964 0.684 1.00 0.00 O ATOM 278 CB ILE A 19 0.169 2.086 1.156 1.00 0.00 C ATOM 279 CG1 ILE A 19 1.452 1.988 1.982 1.00 0.00 C ATOM 280 CG2 ILE A 19 -0.749 3.158 1.723 1.00 0.00 C ATOM 281 CD1 ILE A 19 2.449 3.086 1.680 1.00 0.00 C ATOM 0 H ILE A 19 1.236 0.015 0.284 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.872 0.465 2.132 1.00 0.00 H new ATOM 0 HB ILE A 19 0.431 2.366 0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.196 2.021 3.041 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.921 1.021 1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.226 4.114 1.738 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.640 3.241 1.100 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.040 2.888 2.738 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.335 2.954 2.302 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.733 3.040 0.629 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.998 4.055 1.892 1.00 0.00 H new ATOM 293 N ALA A 20 -1.528 0.727 -1.091 1.00 0.00 N ATOM 294 CA ALA A 20 -2.605 0.799 -2.071 1.00 0.00 C ATOM 295 C ALA A 20 -3.523 -0.413 -1.965 1.00 0.00 C ATOM 296 O ALA A 20 -4.731 -0.308 -2.180 1.00 0.00 O ATOM 297 CB ALA A 20 -2.034 0.912 -3.476 1.00 0.00 C ATOM 0 H ALA A 20 -0.599 0.606 -1.494 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.197 1.690 -1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.850 0.965 -4.197 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.425 1.813 -3.550 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.417 0.039 -3.689 1.00 0.00 H new ATOM 303 N GLY A 21 -2.943 -1.563 -1.636 1.00 0.00 N ATOM 304 CA GLY A 21 -3.725 -2.780 -1.507 1.00 0.00 C ATOM 305 C GLY A 21 -4.694 -2.723 -0.342 1.00 0.00 C ATOM 306 O GLY A 21 -5.861 -3.090 -0.479 1.00 0.00 O ATOM 0 H GLY A 21 -1.945 -1.674 -1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.280 -2.952 -2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.053 -3.628 -1.376 1.00 0.00 H new