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= -0.394 K(o=-0.39,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 23.536 1.089 -1.074 1.00 0.00 N ATOM 35 CA PHE A 3 22.283 1.774 -1.343 1.00 0.00 C ATOM 36 C PHE A 3 21.284 0.823 -1.994 1.00 0.00 C ATOM 37 O PHE A 3 20.078 0.924 -1.769 1.00 0.00 O ATOM 38 CB PHE A 3 22.527 2.984 -2.245 1.00 0.00 C ATOM 39 CG PHE A 3 21.473 4.042 -2.117 1.00 0.00 C ATOM 40 CD1 PHE A 3 21.246 4.659 -0.900 1.00 0.00 C ATOM 41 CD2 PHE A 3 20.711 4.420 -3.210 1.00 0.00 C ATOM 42 CE1 PHE A 3 20.277 5.635 -0.771 1.00 0.00 C ATOM 43 CE2 PHE A 3 19.740 5.395 -3.090 1.00 0.00 C ATOM 44 CZ PHE A 3 19.522 6.004 -1.869 1.00 0.00 C ATOM 0 HA PHE A 3 21.866 2.119 -0.397 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.498 3.417 -2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.574 2.652 -3.282 1.00 0.00 H new ATOM 0 HD1 PHE A 3 21.834 4.374 -0.040 1.00 0.00 H new ATOM 0 HD2 PHE A 3 20.878 3.947 -4.167 1.00 0.00 H new ATOM 0 HE1 PHE A 3 20.110 6.109 0.185 1.00 0.00 H new ATOM 0 HE2 PHE A 3 19.152 5.681 -3.949 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.763 6.767 -1.772 1.00 0.00 H new ATOM 54 N ALA A 4 21.797 -0.099 -2.804 1.00 0.00 N ATOM 55 CA ALA A 4 20.953 -1.075 -3.481 1.00 0.00 C ATOM 56 C ALA A 4 20.332 -2.035 -2.475 1.00 0.00 C ATOM 57 O ALA A 4 19.153 -2.374 -2.570 1.00 0.00 O ATOM 58 CB ALA A 4 21.756 -1.843 -4.519 1.00 0.00 C ATOM 0 H ALA A 4 22.793 -0.190 -3.006 1.00 0.00 H new ATOM 0 HA ALA A 4 20.150 -0.541 -3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.110 -2.568 -5.015 1.00 0.00 H new ATOM 0 HB2 ALA A 4 22.156 -1.148 -5.257 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.578 -2.365 -4.030 1.00 0.00 H new ATOM 64 N GLU A 5 21.139 -2.470 -1.511 1.00 0.00 N ATOM 65 CA GLU A 5 20.672 -3.384 -0.477 1.00 0.00 C ATOM 66 C GLU A 5 19.582 -2.727 0.360 1.00 0.00 C ATOM 67 O GLU A 5 18.625 -3.381 0.775 1.00 0.00 O ATOM 68 CB GLU A 5 21.835 -3.815 0.418 1.00 0.00 C ATOM 69 CG GLU A 5 22.836 -4.722 -0.279 1.00 0.00 C ATOM 70 CD GLU A 5 22.204 -6.002 -0.791 1.00 0.00 C ATOM 71 OE1 GLU A 5 21.925 -6.081 -2.006 1.00 0.00 O ATOM 72 OE2 GLU A 5 21.986 -6.924 0.023 1.00 0.00 O ATOM 0 H GLU A 5 22.120 -2.203 -1.426 1.00 0.00 H new ATOM 0 HA GLU A 5 20.256 -4.268 -0.961 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.353 -2.927 0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.438 -4.330 1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 5 23.288 -4.185 -1.113 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.640 -4.970 0.414 1.00 0.00 H new ATOM 79 N LEU A 6 19.734 -1.428 0.603 1.00 0.00 N ATOM 80 CA LEU A 6 18.757 -0.681 1.384 1.00 0.00 C ATOM 81 C LEU A 6 17.613 -0.219 0.492 1.00 0.00 C ATOM 82 O LEU A 6 16.562 0.192 0.976 1.00 0.00 O ATOM 83 CB LEU A 6 19.417 0.531 2.048 1.00 0.00 C ATOM 84 CG LEU A 6 18.586 1.209 3.140 1.00 0.00 C ATOM 85 CD1 LEU A 6 19.474 1.639 4.296 1.00 0.00 C ATOM 86 CD2 LEU A 6 17.838 2.407 2.572 1.00 0.00 C ATOM 0 H LEU A 6 20.523 -0.873 0.271 1.00 0.00 H new ATOM 0 HA LEU A 6 18.362 -1.337 2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 6 20.367 0.216 2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.645 1.268 1.278 1.00 0.00 H new ATOM 0 HG LEU A 6 17.857 0.490 3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.866 2.119 5.063 1.00 0.00 H new ATOM 0 HD12 LEU A 6 19.969 0.765 4.720 1.00 0.00 H new ATOM 0 HD13 LEU A 6 20.225 2.342 3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.252 2.878 3.361 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.553 3.126 2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 6 17.173 2.076 1.775 1.00 0.00 H new ATOM 98 N GLY A 7 17.823 -0.311 -0.817 1.00 0.00 N ATOM 99 CA GLY A 7 16.808 0.107 -1.765 1.00 0.00 C ATOM 100 C GLY A 7 15.582 -0.783 -1.747 1.00 0.00 C ATOM 101 O GLY A 7 14.455 -0.292 -1.707 1.00 0.00 O ATOM 0 H GLY A 7 18.680 -0.669 -1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.510 1.132 -1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.234 0.110 -2.768 1.00 0.00 H new ATOM 105 N MET A 8 15.799 -2.093 -1.773 1.00 0.00 N ATOM 106 CA MET A 8 14.698 -3.051 -1.770 1.00 0.00 C ATOM 107 C MET A 8 13.948 -3.032 -0.442 1.00 0.00 C ATOM 108 O MET A 8 12.721 -2.971 -0.418 1.00 0.00 O ATOM 109 CB MET A 8 15.222 -4.458 -2.058 1.00 0.00 C ATOM 110 CG MET A 8 15.830 -4.600 -3.444 1.00 0.00 C ATOM 111 SD MET A 8 14.624 -4.338 -4.758 1.00 0.00 S ATOM 112 CE MET A 8 15.687 -4.334 -6.199 1.00 0.00 C ATOM 0 H MET A 8 16.727 -2.517 -1.796 1.00 0.00 H new ATOM 0 HA MET A 8 13.999 -2.761 -2.555 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.972 -4.719 -1.311 1.00 0.00 H new ATOM 0 HB3 MET A 8 14.405 -5.172 -1.952 1.00 0.00 H new ATOM 0 HG2 MET A 8 16.644 -3.884 -3.555 1.00 0.00 H new ATOM 0 HG3 MET A 8 16.264 -5.595 -3.547 1.00 0.00 H new ATOM 0 HE1 MET A 8 15.085 -4.182 -7.095 1.00 0.00 H new ATOM 0 HE2 MET A 8 16.417 -3.529 -6.111 1.00 0.00 H new ATOM 0 HE3 MET A 8 16.207 -5.289 -6.270 1.00 0.00 H new ATOM 122 N ALA A 9 14.689 -3.087 0.659 1.00 0.00 N ATOM 123 CA ALA A 9 14.085 -3.073 1.987 1.00 0.00 C ATOM 124 C ALA A 9 13.278 -1.797 2.209 1.00 0.00 C ATOM 125 O ALA A 9 12.168 -1.835 2.740 1.00 0.00 O ATOM 126 CB ALA A 9 15.158 -3.210 3.056 1.00 0.00 C ATOM 0 H ALA A 9 15.708 -3.142 0.659 1.00 0.00 H new ATOM 0 HA ALA A 9 13.404 -3.921 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.693 -3.198 4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.691 -4.150 2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.860 -2.380 2.976 1.00 0.00 H new ATOM 132 N PHE A 10 13.847 -0.669 1.795 1.00 0.00 N ATOM 133 CA PHE A 10 13.194 0.627 1.944 1.00 0.00 C ATOM 134 C PHE A 10 11.976 0.744 1.029 1.00 0.00 C ATOM 135 O PHE A 10 10.915 1.194 1.457 1.00 0.00 O ATOM 136 CB PHE A 10 14.197 1.749 1.655 1.00 0.00 C ATOM 137 CG PHE A 10 13.578 3.101 1.439 1.00 0.00 C ATOM 138 CD1 PHE A 10 13.916 3.850 0.326 1.00 0.00 C ATOM 139 CD2 PHE A 10 12.665 3.622 2.343 1.00 0.00 C ATOM 140 CE1 PHE A 10 13.355 5.094 0.115 1.00 0.00 C ATOM 141 CE2 PHE A 10 12.100 4.866 2.138 1.00 0.00 C ATOM 142 CZ PHE A 10 12.446 5.603 1.022 1.00 0.00 C ATOM 0 H PHE A 10 14.764 -0.627 1.351 1.00 0.00 H new ATOM 0 HA PHE A 10 12.842 0.719 2.971 1.00 0.00 H new ATOM 0 HB2 PHE A 10 14.899 1.814 2.486 1.00 0.00 H new ATOM 0 HB3 PHE A 10 14.775 1.483 0.770 1.00 0.00 H new ATOM 0 HD1 PHE A 10 14.627 3.457 -0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 10 12.392 3.049 3.217 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.627 5.668 -0.758 1.00 0.00 H new ATOM 0 HE2 PHE A 10 11.389 5.261 2.849 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.006 6.576 0.859 1.00 0.00 H new ATOM 152 N TRP A 11 12.132 0.341 -0.229 1.00 0.00 N ATOM 153 CA TRP A 11 11.034 0.406 -1.188 1.00 0.00 C ATOM 154 C TRP A 11 9.879 -0.489 -0.756 1.00 0.00 C ATOM 155 O TRP A 11 8.715 -0.113 -0.876 1.00 0.00 O ATOM 156 CB TRP A 11 11.512 0.005 -2.584 1.00 0.00 C ATOM 157 CG TRP A 11 11.940 1.171 -3.423 1.00 0.00 C ATOM 158 CD1 TRP A 11 13.207 1.464 -3.838 1.00 0.00 C ATOM 159 CD2 TRP A 11 11.097 2.204 -3.946 1.00 0.00 C ATOM 160 NE1 TRP A 11 13.203 2.613 -4.591 1.00 0.00 N ATOM 161 CE2 TRP A 11 11.920 3.087 -4.672 1.00 0.00 C ATOM 162 CE3 TRP A 11 9.726 2.468 -3.874 1.00 0.00 C ATOM 163 CZ2 TRP A 11 11.416 4.212 -5.319 1.00 0.00 C ATOM 164 CZ3 TRP A 11 9.227 3.585 -4.517 1.00 0.00 C ATOM 165 CH2 TRP A 11 10.070 4.445 -5.232 1.00 0.00 C ATOM 0 H TRP A 11 13.003 -0.032 -0.606 1.00 0.00 H new ATOM 0 HA TRP A 11 10.680 1.436 -1.220 1.00 0.00 H new ATOM 0 HB2 TRP A 11 12.346 -0.690 -2.489 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.710 -0.527 -3.096 1.00 0.00 H new ATOM 0 HD1 TRP A 11 14.085 0.878 -3.608 1.00 0.00 H new ATOM 0 HE1 TRP A 11 14.022 3.043 -5.020 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.068 1.810 -3.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 12.064 4.877 -5.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.169 3.798 -4.467 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.650 5.309 -5.725 1.00 0.00 H new ATOM 176 N HIS A 12 10.209 -1.672 -0.253 1.00 0.00 N ATOM 177 CA HIS A 12 9.197 -2.617 0.200 1.00 0.00 C ATOM 178 C HIS A 12 8.485 -2.094 1.444 1.00 0.00 C ATOM 179 O HIS A 12 7.270 -2.237 1.581 1.00 0.00 O ATOM 180 CB HIS A 12 9.832 -3.979 0.492 1.00 0.00 C ATOM 181 CG HIS A 12 10.250 -4.721 -0.740 1.00 0.00 C ATOM 182 ND1 HIS A 12 10.650 -4.108 -1.907 1.00 0.00 N ATOM 183 CD2 HIS A 12 10.324 -6.056 -0.975 1.00 0.00 C ATOM 184 CE1 HIS A 12 10.946 -5.066 -2.795 1.00 0.00 C ATOM 185 NE2 HIS A 12 10.766 -6.267 -2.279 1.00 0.00 N ATOM 0 H HIS A 12 11.169 -2.000 -0.149 1.00 0.00 H new ATOM 0 HA HIS A 12 8.461 -2.733 -0.596 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.702 -3.835 1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 12 9.122 -4.589 1.051 1.00 0.00 H new ATOM 0 HD2 HIS A 12 10.079 -6.831 -0.264 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.288 -4.880 -3.802 1.00 0.00 H new ATOM 0 HE2 HIS A 12 10.919 -7.164 -2.740 1.00 0.00 H new ATOM 193 N ASP A 13 9.250 -1.487 2.347 1.00 0.00 N ATOM 194 CA ASP A 13 8.695 -0.949 3.583 1.00 0.00 C ATOM 195 C ASP A 13 7.779 0.241 3.311 1.00 0.00 C ATOM 196 O ASP A 13 6.713 0.355 3.912 1.00 0.00 O ATOM 197 CB ASP A 13 9.818 -0.532 4.533 1.00 0.00 C ATOM 198 CG ASP A 13 9.289 0.074 5.819 1.00 0.00 C ATOM 199 OD1 ASP A 13 9.043 -0.688 6.777 1.00 0.00 O ATOM 200 OD2 ASP A 13 9.120 1.311 5.867 1.00 0.00 O ATOM 0 H ASP A 13 10.256 -1.356 2.245 1.00 0.00 H new ATOM 0 HA ASP A 13 8.102 -1.736 4.049 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.432 -1.401 4.769 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.465 0.189 4.033 1.00 0.00 H new ATOM 205 N LEU A 14 8.196 1.128 2.410 1.00 0.00 N ATOM 206 CA LEU A 14 7.391 2.298 2.073 1.00 0.00 C ATOM 207 C LEU A 14 6.187 1.894 1.237 1.00 0.00 C ATOM 208 O LEU A 14 5.138 2.531 1.295 1.00 0.00 O ATOM 209 CB LEU A 14 8.229 3.356 1.344 1.00 0.00 C ATOM 210 CG LEU A 14 8.508 3.094 -0.135 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.386 3.657 -0.992 1.00 0.00 C ATOM 212 CD2 LEU A 14 9.843 3.706 -0.533 1.00 0.00 C ATOM 0 H LEU A 14 9.079 1.060 1.904 1.00 0.00 H new ATOM 0 HA LEU A 14 7.033 2.740 3.003 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.720 4.316 1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.184 3.453 1.861 1.00 0.00 H new ATOM 0 HG LEU A 14 8.558 2.017 -0.298 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.599 3.463 -2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.445 3.180 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.309 4.732 -0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.031 3.513 -1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.816 4.782 -0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.639 3.262 0.065 1.00 0.00 H new ATOM 224 N ALA A 15 6.348 0.832 0.456 1.00 0.00 N ATOM 225 CA ALA A 15 5.276 0.339 -0.398 1.00 0.00 C ATOM 226 C ALA A 15 4.151 -0.282 0.423 1.00 0.00 C ATOM 227 O ALA A 15 2.983 -0.185 0.055 1.00 0.00 O ATOM 228 CB ALA A 15 5.815 -0.666 -1.405 1.00 0.00 C ATOM 0 H ALA A 15 7.213 0.295 0.397 1.00 0.00 H new ATOM 0 HA ALA A 15 4.864 1.191 -0.939 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.000 -1.023 -2.034 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.571 -0.188 -2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.261 -1.508 -0.876 1.00 0.00 H new ATOM 234 N ALA A 16 4.511 -0.927 1.530 1.00 0.00 N ATOM 235 CA ALA A 16 3.529 -1.576 2.396 1.00 0.00 C ATOM 236 C ALA A 16 2.344 -0.650 2.709 1.00 0.00 C ATOM 237 O ALA A 16 1.196 -1.015 2.456 1.00 0.00 O ATOM 238 CB ALA A 16 4.196 -2.074 3.674 1.00 0.00 C ATOM 0 H ALA A 16 5.476 -1.014 1.849 1.00 0.00 H new ATOM 0 HA ALA A 16 3.126 -2.435 1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.452 -2.555 4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.976 -2.792 3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.637 -1.231 4.206 1.00 0.00 H new ATOM 244 N PRO A 17 2.590 0.560 3.262 1.00 0.00 N ATOM 245 CA PRO A 17 1.514 1.507 3.583 1.00 0.00 C ATOM 246 C PRO A 17 0.892 2.131 2.336 1.00 0.00 C ATOM 247 O PRO A 17 -0.265 2.551 2.354 1.00 0.00 O ATOM 248 CB PRO A 17 2.219 2.577 4.417 1.00 0.00 C ATOM 249 CG PRO A 17 3.638 2.529 3.978 1.00 0.00 C ATOM 250 CD PRO A 17 3.917 1.095 3.631 1.00 0.00 C ATOM 0 HA PRO A 17 0.687 1.019 4.098 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.785 3.562 4.245 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.128 2.371 5.483 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.802 3.177 3.117 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.303 2.875 4.769 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.625 1.013 2.807 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.346 0.555 4.475 1.00 0.00 H new ATOM 258 N VAL A 18 1.668 2.192 1.256 1.00 0.00 N ATOM 259 CA VAL A 18 1.188 2.765 0.001 1.00 0.00 C ATOM 260 C VAL A 18 0.108 1.881 -0.614 1.00 0.00 C ATOM 261 O VAL A 18 -0.953 2.360 -1.014 1.00 0.00 O ATOM 262 CB VAL A 18 2.341 2.943 -1.012 1.00 0.00 C ATOM 263 CG1 VAL A 18 1.808 3.354 -2.377 1.00 0.00 C ATOM 264 CG2 VAL A 18 3.348 3.964 -0.502 1.00 0.00 C ATOM 0 H VAL A 18 2.629 1.853 1.225 1.00 0.00 H new ATOM 0 HA VAL A 18 0.769 3.745 0.229 1.00 0.00 H new ATOM 0 HB VAL A 18 2.846 1.983 -1.121 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.640 3.473 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.131 2.585 -2.750 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.271 4.299 -2.289 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.153 4.076 -1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.852 4.924 -0.359 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.761 3.624 0.448 1.00 0.00 H new ATOM 274 N ILE A 19 0.394 0.587 -0.683 1.00 0.00 N ATOM 275 CA ILE A 19 -0.535 -0.383 -1.243 1.00 0.00 C ATOM 276 C ILE A 19 -1.739 -0.578 -0.328 1.00 0.00 C ATOM 277 O ILE A 19 -2.868 -0.730 -0.795 1.00 0.00 O ATOM 278 CB ILE A 19 0.160 -1.740 -1.468 1.00 0.00 C ATOM 279 CG1 ILE A 19 1.421 -1.550 -2.310 1.00 0.00 C ATOM 280 CG2 ILE A 19 -0.788 -2.720 -2.141 1.00 0.00 C ATOM 281 CD1 ILE A 19 2.419 -2.678 -2.170 1.00 0.00 C ATOM 0 H ILE A 19 1.271 0.183 -0.354 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.877 0.007 -2.201 1.00 0.00 H new ATOM 0 HB ILE A 19 0.445 -2.152 -0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.137 -1.456 -3.358 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.901 -0.614 -2.024 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.280 -3.672 -2.292 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.663 -2.872 -1.509 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.101 -2.319 -3.105 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.288 -2.475 -2.796 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.732 -2.759 -1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.957 -3.614 -2.484 1.00 0.00 H new ATOM 293 N ALA A 20 -1.489 -0.573 0.978 1.00 0.00 N ATOM 294 CA ALA A 20 -2.551 -0.748 1.962 1.00 0.00 C ATOM 295 C ALA A 20 -3.486 0.457 1.979 1.00 0.00 C ATOM 296 O ALA A 20 -4.690 0.316 2.194 1.00 0.00 O ATOM 297 CB ALA A 20 -1.957 -0.979 3.344 1.00 0.00 C ATOM 0 H ALA A 20 -0.559 -0.450 1.379 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.135 -1.624 1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.761 -1.108 4.069 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.336 -1.874 3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.348 -0.120 3.627 1.00 0.00 H new ATOM 303 N GLY A 21 -2.923 1.641 1.751 1.00 0.00 N ATOM 304 CA GLY A 21 -3.722 2.853 1.744 1.00 0.00 C ATOM 305 C GLY A 21 -4.679 2.905 0.569 1.00 0.00 C ATOM 306 O GLY A 21 -5.855 3.230 0.733 1.00 0.00 O ATOM 0 H GLY A 21 -1.929 1.782 1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.288 2.918 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.062 3.720 1.711 1.00 0.00 H new