USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 136 hydrogens (60 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 NoAdj-H: A 1 THR H1 : A 1 THR N : A 14 PRO C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 14 PRO C :(NH2R) USER MOD NoAdj-H: A 4 DAB H2 : A 4 DAB N : A 3 LEU C :(H bumps) USER MOD NoAdj-H: A 5 ORN H2 : A 5 ORN N : A 4 DAB C :(H bumps) USER MOD NoAdj-H: A 5 ORN H : A 5 ORN N : A 4 DAB C :(H bumps) USER MOD NoAdj-H: A 6 DLY H2 : A 6 DLY N : A 5 ORN C :(H bumps) USER MOD NoAdj-H: A 6 DLY H : A 6 DLY N : A 5 ORN C :(H bumps) USER MOD NoAdj-H: A 9 ORN H2 : A 9 ORN N : A 8 TRP C :(H bumps) USER MOD NoAdj-H: A 9 ORN H : A 9 ORN N : A 8 TRP C :(H bumps) USER MOD NoAdj-H: A 10 DAB H2 : A 10 DAB N : A 9 ORN C :(H bumps) USER MOD NoAdj-H: A 10 DAB H : A 10 DAB N : A 9 ORN C :(H bumps) USER MOD NoAdj-H: A 13 DPR H : A 13 DPR N : A 12 LYS C :(H bumps) USER MOD Single : A 1 THR N :NH3+ 152:sc= 0.0937 (180deg=0) USER MOD Single : A 1 THR OG1 : rot -170:sc= -3.9! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.321 -0.846 -2.937 1.00 0.00 N ATOM 2 CA THR A 1 -8.171 0.018 -2.737 1.00 0.00 C ATOM 3 C THR A 1 -6.964 -0.799 -2.270 1.00 0.00 C ATOM 4 O THR A 1 -7.027 -2.026 -2.210 1.00 0.00 O ATOM 5 CB THR A 1 -8.573 1.122 -1.756 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.840 1.566 -2.234 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.679 2.358 -1.866 1.00 0.00 C ATOM 0 H3 THR A 1 -10.194 -0.302 -2.784 1.00 0.00 H new ATOM 0 HA THR A 1 -7.864 0.489 -3.671 1.00 0.00 H new ATOM 0 HB THR A 1 -8.532 0.735 -0.738 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.102 2.381 -1.758 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.008 3.110 -1.149 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.647 2.080 -1.653 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.745 2.766 -2.875 1.00 0.00 H new ATOM 15 N TRP A 2 -5.895 -0.086 -1.950 1.00 0.00 N ATOM 16 CA TRP A 2 -4.676 -0.729 -1.491 1.00 0.00 C ATOM 17 C TRP A 2 -3.975 0.223 -0.520 1.00 0.00 C ATOM 18 O TRP A 2 -4.219 1.429 -0.543 1.00 0.00 O ATOM 19 CB TRP A 2 -3.793 -1.137 -2.672 1.00 0.00 C ATOM 20 CG TRP A 2 -4.128 -2.510 -3.256 1.00 0.00 C ATOM 21 CD1 TRP A 2 -5.224 -2.871 -3.938 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.313 -3.699 -3.183 1.00 0.00 C ATOM 23 NE1 TRP A 2 -5.176 -4.200 -4.308 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.977 -4.719 -3.833 1.00 0.00 C ATOM 25 CE3 TRP A 2 -2.058 -3.906 -2.585 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.463 -6.016 -3.949 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.558 -5.208 -2.710 1.00 0.00 C ATOM 28 CH2 TRP A 2 -2.213 -6.245 -3.363 1.00 0.00 C ATOM 0 H TRP A 2 -5.848 0.932 -2.000 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.904 -1.656 -0.965 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.886 -0.387 -3.458 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.751 -1.135 -2.351 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.042 -2.205 -4.169 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.888 -4.707 -4.833 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.522 -3.123 -2.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -4.002 -6.798 -4.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.596 -5.421 -2.268 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.759 -7.224 -3.418 1.00 0.00 H new ATOM 39 N LEU A 3 -3.117 -0.354 0.309 1.00 0.00 N ATOM 40 CA LEU A 3 -2.379 0.430 1.286 1.00 0.00 C ATOM 41 C LEU A 3 -1.029 0.834 0.693 1.00 0.00 C ATOM 42 O LEU A 3 -0.571 0.282 -0.303 1.00 0.00 O ATOM 43 CB LEU A 3 -2.267 -0.333 2.608 1.00 0.00 C ATOM 44 CG LEU A 3 -3.009 0.277 3.799 1.00 0.00 C ATOM 45 CD1 LEU A 3 -3.692 -0.809 4.633 1.00 0.00 C ATOM 46 CD2 LEU A 3 -2.073 1.145 4.642 1.00 0.00 C ATOM 0 H LEU A 3 -2.916 -1.354 0.325 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.913 1.351 1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.640 -1.346 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.212 -0.418 2.867 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.794 0.930 3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.212 -0.349 5.473 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.409 -1.347 4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.942 -1.505 5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.625 1.566 5.482 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.251 0.535 5.018 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.674 1.953 4.028 1.00 0.00 H new HETATM 58 N DAB A 4 -0.384 1.851 1.357 1.00 0.00 N HETATM 59 CA DAB A 4 0.929 2.356 0.964 1.00 0.00 C HETATM 60 C DAB A 4 1.690 2.620 2.271 1.00 0.00 C HETATM 61 O DAB A 4 1.268 3.515 2.996 1.00 0.00 O HETATM 62 CB DAB A 4 0.837 3.667 0.168 1.00 0.00 C HETATM 63 CG DAB A 4 1.060 3.469 -1.324 1.00 0.00 C HETATM 64 ND DAB A 4 2.518 3.520 -1.610 1.00 0.00 N HETATM 0 HG3 DAB A 4 0.648 2.511 -1.642 1.00 0.00 H new HETATM 0 HG2 DAB A 4 0.539 4.243 -1.888 1.00 0.00 H new HETATM 0 HD2 DAB A 4 2.854 3.405 -2.566 1.00 0.00 H new HETATM 0 HD1 DAB A 4 3.182 3.670 -0.850 1.00 0.00 H new HETATM 0 HB3 DAB A 4 -0.144 4.115 0.328 1.00 0.00 H new HETATM 0 HB2 DAB A 4 1.576 4.371 0.551 1.00 0.00 H new HETATM 0 HA DAB A 4 1.424 1.629 0.320 1.00 0.00 H new HETATM 0 H DAB A 4 -0.615 1.745 2.345 1.00 0.00 H new HETATM 74 N ORN A 5 2.818 1.879 2.544 1.00 0.00 N HETATM 75 CA ORN A 5 3.622 2.100 3.741 1.00 0.00 C HETATM 76 CB ORN A 5 2.936 1.483 4.970 1.00 0.00 C HETATM 77 CG ORN A 5 3.575 1.905 6.296 1.00 0.00 C HETATM 78 CD ORN A 5 4.109 0.692 7.048 1.00 0.00 C HETATM 79 NE ORN A 5 5.578 0.610 6.866 1.00 0.00 N HETATM 80 C ORN A 5 4.978 1.433 3.483 1.00 0.00 C HETATM 81 O ORN A 5 5.161 0.244 3.743 1.00 0.00 O HETATM 0 HG3 ORN A 5 4.386 2.608 6.107 1.00 0.00 H new HETATM 0 HG2 ORN A 5 2.840 2.425 6.910 1.00 0.00 H new HETATM 0 HE2 ORN A 5 6.105 -0.146 7.303 1.00 0.00 H new HETATM 0 HE1 ORN A 5 6.062 1.310 6.303 1.00 0.00 H new HETATM 0 HD3 ORN A 5 3.866 0.771 8.108 1.00 0.00 H new HETATM 0 HD2 ORN A 5 3.634 -0.217 6.679 1.00 0.00 H new HETATM 0 HB3 ORN A 5 1.885 1.771 4.973 1.00 0.00 H new HETATM 0 HB2 ORN A 5 2.969 0.397 4.888 1.00 0.00 H new HETATM 0 HA ORN A 5 3.744 3.164 3.945 1.00 0.00 H new HETATM 93 N DLY A 6 5.902 2.242 2.988 1.00 0.00 N HETATM 94 CA DLY A 6 7.245 1.764 2.709 1.00 0.00 C HETATM 95 C DLY A 6 7.185 0.697 1.614 1.00 0.00 C HETATM 96 O DLY A 6 6.572 0.909 0.569 1.00 0.00 O HETATM 97 CB DLY A 6 8.173 2.935 2.377 1.00 0.00 C HETATM 98 CG DLY A 6 9.521 2.784 3.085 1.00 0.00 C HETATM 99 CD DLY A 6 10.381 4.035 2.897 1.00 0.00 C HETATM 100 CE DLY A 6 10.854 4.163 1.447 1.00 0.00 C HETATM 101 NZ DLY A 6 11.587 5.434 1.252 1.00 0.00 N HETATM 0 HZ2 DLY A 6 11.968 5.668 0.335 1.00 0.00 H new HETATM 0 HZ1 DLY A 6 11.711 6.076 2.035 1.00 0.00 H new HETATM 0 HG3 DLY A 6 9.360 2.605 4.148 1.00 0.00 H new HETATM 0 HG2 DLY A 6 10.047 1.914 2.692 1.00 0.00 H new HETATM 0 HE3 DLY A 6 11.499 3.322 1.193 1.00 0.00 H new HETATM 0 HE2 DLY A 6 9.998 4.123 0.774 1.00 0.00 H new HETATM 0 HD3 DLY A 6 9.808 4.920 3.176 1.00 0.00 H new HETATM 0 HD2 DLY A 6 11.243 3.991 3.562 1.00 0.00 H new HETATM 0 HB3 DLY A 6 8.328 2.987 1.299 1.00 0.00 H new HETATM 0 HB2 DLY A 6 7.704 3.872 2.677 1.00 0.00 H new HETATM 0 HA DLY A 6 7.672 1.290 3.593 1.00 0.00 H new ATOM 115 N ARG A 7 7.829 -0.427 1.891 1.00 0.00 N ATOM 116 CA ARG A 7 7.856 -1.527 0.942 1.00 0.00 C ATOM 117 C ARG A 7 6.595 -2.381 1.084 1.00 0.00 C ATOM 118 O ARG A 7 6.512 -3.471 0.520 1.00 0.00 O ATOM 119 CB ARG A 7 9.088 -2.410 1.158 1.00 0.00 C ATOM 120 CG ARG A 7 10.023 -2.349 -0.051 1.00 0.00 C ATOM 121 CD ARG A 7 10.937 -3.575 -0.099 1.00 0.00 C ATOM 122 NE ARG A 7 10.438 -4.540 -1.105 1.00 0.00 N ATOM 123 CZ ARG A 7 10.317 -4.267 -2.411 1.00 0.00 C ATOM 124 NH1 ARG A 7 10.658 -3.058 -2.878 1.00 0.00 N ATOM 125 NH2 ARG A 7 9.855 -5.204 -3.251 1.00 0.00 N ATOM 0 H ARG A 7 8.336 -0.600 2.759 1.00 0.00 H new ATOM 0 HA ARG A 7 7.899 -1.100 -0.060 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.621 -2.085 2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.776 -3.440 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.435 -2.293 -0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.626 -1.443 -0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.954 -3.271 -0.348 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.977 -4.048 0.882 1.00 0.00 H new ATOM 0 HE ARG A 7 10.170 -5.470 -0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.010 -2.345 -2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.566 -2.851 -3.872 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.596 -6.124 -2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.763 -4.997 -4.245 1.00 0.00 H new ATOM 139 N TRP A 8 5.643 -1.853 1.839 1.00 0.00 N ATOM 140 CA TRP A 8 4.389 -2.554 2.062 1.00 0.00 C ATOM 141 C TRP A 8 3.309 -1.867 1.225 1.00 0.00 C ATOM 142 O TRP A 8 3.416 -0.691 0.889 1.00 0.00 O ATOM 143 CB TRP A 8 4.047 -2.605 3.552 1.00 0.00 C ATOM 144 CG TRP A 8 3.283 -3.862 3.972 1.00 0.00 C ATOM 145 CD1 TRP A 8 3.725 -5.127 3.995 1.00 0.00 C ATOM 146 CD2 TRP A 8 1.916 -3.925 4.432 1.00 0.00 C ATOM 147 NE1 TRP A 8 2.748 -5.997 4.434 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.613 -5.242 4.708 1.00 0.00 C ATOM 149 CE3 TRP A 8 0.969 -2.902 4.610 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.362 -5.658 5.178 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.278 -3.334 5.079 1.00 0.00 C ATOM 152 CH2 TRP A 8 -0.599 -4.657 5.363 1.00 0.00 C ATOM 0 H TRP A 8 5.714 -0.948 2.304 1.00 0.00 H new ATOM 0 HA TRP A 8 4.467 -3.594 1.745 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.970 -2.544 4.129 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.452 -1.728 3.808 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.721 -5.428 3.706 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.841 -7.007 4.538 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.186 -1.865 4.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.149 -6.696 5.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.044 -2.588 5.231 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.585 -4.911 5.724 1.00 0.00 H new HETATM 163 N ORN A 9 2.237 -2.663 0.891 1.00 0.00 N HETATM 164 CA ORN A 9 1.118 -2.168 0.095 1.00 0.00 C HETATM 165 CB ORN A 9 1.300 -2.552 -1.381 1.00 0.00 C HETATM 166 CG ORN A 9 1.965 -3.919 -1.575 1.00 0.00 C HETATM 167 CD ORN A 9 3.095 -3.828 -2.594 1.00 0.00 C HETATM 168 NE ORN A 9 4.387 -4.100 -1.919 1.00 0.00 N HETATM 169 C ORN A 9 -0.146 -2.816 0.674 1.00 0.00 C HETATM 170 O ORN A 9 -1.031 -2.158 1.211 1.00 0.00 O HETATM 0 HG3 ORN A 9 2.355 -4.278 -0.623 1.00 0.00 H new HETATM 0 HG2 ORN A 9 1.224 -4.645 -1.910 1.00 0.00 H new HETATM 0 HE2 ORN A 9 5.256 -4.081 -2.453 1.00 0.00 H new HETATM 0 HE1 ORN A 9 4.407 -4.306 -0.920 1.00 0.00 H new HETATM 0 HD3 ORN A 9 2.934 -4.546 -3.398 1.00 0.00 H new HETATM 0 HD2 ORN A 9 3.111 -2.838 -3.049 1.00 0.00 H new HETATM 0 HB3 ORN A 9 0.326 -2.557 -1.871 1.00 0.00 H new HETATM 0 HB2 ORN A 9 1.902 -1.790 -1.876 1.00 0.00 H new HETATM 0 HA ORN A 9 1.052 -1.081 0.136 1.00 0.00 H new HETATM 182 N DAB A 10 -0.187 -4.186 0.558 1.00 0.00 N HETATM 183 CA DAB A 10 -1.275 -5.001 1.091 1.00 0.00 C HETATM 184 C DAB A 10 -2.544 -4.542 0.360 1.00 0.00 C HETATM 185 O DAB A 10 -2.520 -3.414 -0.130 1.00 0.00 O HETATM 186 CB DAB A 10 -1.469 -4.800 2.601 1.00 0.00 C HETATM 187 CG DAB A 10 -2.881 -5.126 3.064 1.00 0.00 C HETATM 188 ND DAB A 10 -3.134 -6.579 2.875 1.00 0.00 N HETATM 0 HG3 DAB A 10 -3.004 -4.857 4.113 1.00 0.00 H new HETATM 0 HG2 DAB A 10 -3.606 -4.542 2.498 1.00 0.00 H new HETATM 0 HD2 DAB A 10 -4.037 -6.977 3.134 1.00 0.00 H new HETATM 0 HD1 DAB A 10 -2.405 -7.177 2.486 1.00 0.00 H new HETATM 0 HB3 DAB A 10 -0.761 -5.429 3.140 1.00 0.00 H new HETATM 0 HB2 DAB A 10 -1.237 -3.766 2.858 1.00 0.00 H new HETATM 0 HA DAB A 10 -1.053 -6.057 0.939 1.00 0.00 H new ATOM 198 N ALA A 11 -3.593 -5.351 0.330 1.00 0.00 N ATOM 199 CA ALA A 11 -4.833 -4.945 -0.308 1.00 0.00 C ATOM 200 C ALA A 11 -5.937 -4.852 0.747 1.00 0.00 C ATOM 201 O ALA A 11 -5.853 -5.488 1.796 1.00 0.00 O ATOM 202 CB ALA A 11 -5.178 -5.928 -1.429 1.00 0.00 C ATOM 0 H ALA A 11 -3.609 -6.286 0.737 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.726 -3.960 -0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.109 -5.623 -1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.376 -5.934 -2.167 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.296 -6.928 -1.012 1.00 0.00 H new ATOM 208 N LYS A 12 -6.948 -4.056 0.431 1.00 0.00 N ATOM 209 CA LYS A 12 -8.068 -3.872 1.340 1.00 0.00 C ATOM 210 C LYS A 12 -9.255 -3.290 0.568 1.00 0.00 C ATOM 211 O LYS A 12 -9.349 -2.104 0.253 1.00 0.00 O ATOM 212 CB LYS A 12 -7.648 -3.032 2.546 1.00 0.00 C ATOM 213 CG LYS A 12 -8.364 -3.497 3.816 1.00 0.00 C ATOM 214 CD LYS A 12 -7.661 -4.709 4.430 1.00 0.00 C ATOM 215 CE LYS A 12 -6.771 -4.292 5.602 1.00 0.00 C ATOM 216 NZ LYS A 12 -7.235 -4.927 6.856 1.00 0.00 N ATOM 0 H LYS A 12 -7.016 -3.531 -0.441 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.390 -4.831 1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.569 -3.104 2.686 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.876 -1.983 2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.392 -2.683 4.540 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.398 -3.752 3.582 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.404 -5.430 4.772 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.058 -5.207 3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.739 -4.579 5.402 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.785 -3.207 5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.620 -4.634 7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.213 -4.633 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.198 -5.961 6.755 1.00 0.00 H new HETATM 230 N DPR A 13 -10.224 -4.186 0.242 1.00 0.00 N HETATM 231 CA DPR A 13 -11.526 -3.771 -0.358 1.00 0.00 C HETATM 232 CB DPR A 13 -12.239 -5.139 -0.446 1.00 0.00 C HETATM 233 CG DPR A 13 -11.121 -6.153 -0.708 1.00 0.00 C HETATM 234 CD DPR A 13 -9.949 -5.636 0.124 1.00 0.00 C HETATM 235 C DPR A 13 -11.419 -2.980 -1.712 1.00 0.00 C HETATM 236 O DPR A 13 -11.185 -3.545 -2.782 1.00 0.00 O HETATM 0 HG3 DPR A 13 -11.414 -7.158 -0.403 1.00 0.00 H new HETATM 0 HG2 DPR A 13 -10.867 -6.202 -1.767 1.00 0.00 H new HETATM 0 HD3 DPR A 13 -8.994 -5.825 -0.366 1.00 0.00 H new HETATM 0 HD2 DPR A 13 -9.907 -6.118 1.101 1.00 0.00 H new HETATM 0 HB3 DPR A 13 -12.770 -5.367 0.478 1.00 0.00 H new HETATM 0 HB2 DPR A 13 -12.977 -5.149 -1.248 1.00 0.00 H new HETATM 0 HA DPR A 13 -12.067 -3.026 0.225 1.00 0.00 H new ATOM 244 N PRO A 14 -11.623 -1.649 -1.647 1.00 0.00 N ATOM 245 CA PRO A 14 -11.737 -0.810 -2.869 1.00 0.00 C ATOM 246 C PRO A 14 -10.417 -0.464 -3.638 1.00 0.00 C ATOM 247 O PRO A 14 -10.378 0.447 -4.457 1.00 0.00 O ATOM 248 CB PRO A 14 -12.501 0.412 -2.310 1.00 0.00 C ATOM 249 CG PRO A 14 -12.160 0.473 -0.815 1.00 0.00 C ATOM 250 CD PRO A 14 -12.027 -0.991 -0.392 1.00 0.00 C ATOM 0 HA PRO A 14 -12.237 -1.335 -3.683 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.198 1.328 -2.817 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.575 0.304 -2.462 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.234 1.022 -0.641 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -12.942 0.980 -0.250 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.282 -1.121 0.393 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.966 -1.390 -0.009 1.00 0.00 H new TER 258 PRO A 14