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 4 DAB H : 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 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+ 147:sc= 0.0909 (180deg=-0.0166) USER MOD Single : A 1 THR OG1 : rot -160:sc= -3.34! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.191 -0.506 -2.719 1.00 0.00 N ATOM 2 CA THR A 1 -8.065 0.321 -2.323 1.00 0.00 C ATOM 3 C THR A 1 -6.868 -0.553 -1.944 1.00 0.00 C ATOM 4 O THR A 1 -6.914 -1.773 -2.093 1.00 0.00 O ATOM 5 CB THR A 1 -8.528 1.240 -1.190 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.779 1.748 -1.645 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.650 2.486 -1.051 1.00 0.00 C ATOM 0 H3 THR A 1 -10.078 -0.040 -2.441 1.00 0.00 H new ATOM 0 HA THR A 1 -7.724 0.945 -3.149 1.00 0.00 H new ATOM 0 HB THR A 1 -8.526 0.687 -0.251 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.998 2.567 -1.153 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.022 3.104 -0.233 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.623 2.186 -0.841 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.679 3.057 -1.979 1.00 0.00 H new ATOM 15 N TRP A 2 -5.824 0.104 -1.460 1.00 0.00 N ATOM 16 CA TRP A 2 -4.617 -0.598 -1.059 1.00 0.00 C ATOM 17 C TRP A 2 -3.998 0.160 0.117 1.00 0.00 C ATOM 18 O TRP A 2 -4.428 1.265 0.443 1.00 0.00 O ATOM 19 CB TRP A 2 -3.657 -0.758 -2.239 1.00 0.00 C ATOM 20 CG TRP A 2 -3.947 -1.976 -3.117 1.00 0.00 C ATOM 21 CD1 TRP A 2 -5.017 -2.198 -3.893 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.107 -3.138 -3.280 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.929 -3.414 -4.540 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.731 -4.003 -4.156 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.862 -3.447 -2.706 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.184 -5.234 -4.536 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.329 -4.683 -3.096 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.944 -5.565 -3.977 1.00 0.00 C ATOM 0 H TRP A 2 -5.789 1.116 -1.337 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.851 -1.612 -0.735 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.702 0.140 -2.855 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.638 -0.832 -1.858 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.844 -1.512 -3.999 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.617 -3.808 -5.182 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.356 -2.785 -2.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.692 -5.894 -5.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.373 -4.970 -2.683 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.468 -6.501 -4.229 1.00 0.00 H new ATOM 39 N LEU A 3 -2.998 -0.464 0.722 1.00 0.00 N ATOM 40 CA LEU A 3 -2.316 0.138 1.855 1.00 0.00 C ATOM 41 C LEU A 3 -0.846 0.364 1.498 1.00 0.00 C ATOM 42 O LEU A 3 0.054 -0.270 2.043 1.00 0.00 O ATOM 43 CB LEU A 3 -2.520 -0.707 3.114 1.00 0.00 C ATOM 44 CG LEU A 3 -3.922 -0.669 3.728 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.617 -2.024 3.591 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.870 -0.194 5.182 1.00 0.00 C ATOM 0 H LEU A 3 -2.644 -1.381 0.449 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.743 1.115 2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.277 -1.743 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.806 -0.378 3.868 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.519 0.055 3.174 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.611 -1.970 4.035 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.705 -2.283 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.031 -2.787 4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.879 -0.176 5.595 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.251 -0.876 5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.443 0.808 5.222 1.00 0.00 H new HETATM 58 N DAB A 4 -0.622 1.317 0.532 1.00 0.00 N HETATM 59 CA DAB A 4 0.713 1.697 0.081 1.00 0.00 C HETATM 60 C DAB A 4 1.409 2.325 1.296 1.00 0.00 C HETATM 61 O DAB A 4 0.924 3.356 1.751 1.00 0.00 O HETATM 62 CB DAB A 4 0.673 2.728 -1.058 1.00 0.00 C HETATM 63 CG DAB A 4 -0.292 3.874 -0.784 1.00 0.00 C HETATM 64 ND DAB A 4 0.483 5.128 -0.592 1.00 0.00 N HETATM 0 HG3 DAB A 4 -0.988 3.986 -1.615 1.00 0.00 H new HETATM 0 HG2 DAB A 4 -0.887 3.660 0.104 1.00 0.00 H new HETATM 0 HD2 DAB A 4 -0.003 6.003 -0.398 1.00 0.00 H new HETATM 0 HD1 DAB A 4 1.501 5.113 -0.655 1.00 0.00 H new HETATM 0 HB3 DAB A 4 1.674 3.131 -1.212 1.00 0.00 H new HETATM 0 HB2 DAB A 4 0.384 2.229 -1.983 1.00 0.00 H new HETATM 0 HA DAB A 4 1.234 0.820 -0.304 1.00 0.00 H new HETATM 74 N ORN A 5 2.552 1.736 1.787 1.00 0.00 N HETATM 75 CA ORN A 5 3.297 2.298 2.909 1.00 0.00 C HETATM 76 CB ORN A 5 2.578 1.995 4.234 1.00 0.00 C HETATM 77 CG ORN A 5 2.683 3.134 5.252 1.00 0.00 C HETATM 78 CD ORN A 5 1.654 2.960 6.363 1.00 0.00 C HETATM 79 NE ORN A 5 2.152 1.959 7.337 1.00 0.00 N HETATM 80 C ORN A 5 4.684 1.643 2.880 1.00 0.00 C HETATM 81 O ORN A 5 4.824 0.443 3.116 1.00 0.00 O HETATM 0 HG3 ORN A 5 3.686 3.156 5.679 1.00 0.00 H new HETATM 0 HG2 ORN A 5 2.528 4.090 4.752 1.00 0.00 H new HETATM 0 HE2 ORN A 5 1.588 1.716 8.152 1.00 0.00 H new HETATM 0 HE1 ORN A 5 3.058 1.514 7.192 1.00 0.00 H new HETATM 0 HD3 ORN A 5 1.475 3.913 6.862 1.00 0.00 H new HETATM 0 HD2 ORN A 5 0.701 2.635 5.945 1.00 0.00 H new HETATM 0 HB3 ORN A 5 1.526 1.794 4.031 1.00 0.00 H new HETATM 0 HB2 ORN A 5 2.998 1.088 4.669 1.00 0.00 H new HETATM 0 HA ORN A 5 3.377 3.382 2.830 1.00 0.00 H new HETATM 93 N DLY A 6 5.677 2.475 2.606 1.00 0.00 N HETATM 94 CA DLY A 6 7.052 2.011 2.564 1.00 0.00 C HETATM 95 C DLY A 6 7.143 0.780 1.661 1.00 0.00 C HETATM 96 O DLY A 6 6.658 0.797 0.531 1.00 0.00 O HETATM 97 CB DLY A 6 7.989 3.148 2.150 1.00 0.00 C HETATM 98 CG DLY A 6 8.957 3.500 3.282 1.00 0.00 C HETATM 99 CD DLY A 6 10.120 4.349 2.765 1.00 0.00 C HETATM 100 CE DLY A 6 10.965 4.886 3.922 1.00 0.00 C HETATM 101 NZ DLY A 6 12.378 4.476 3.766 1.00 0.00 N HETATM 0 HZ2 DLY A 6 13.070 4.757 4.460 1.00 0.00 H new HETATM 0 HZ1 DLY A 6 12.660 3.912 2.964 1.00 0.00 H new HETATM 0 HG3 DLY A 6 8.426 4.042 4.064 1.00 0.00 H new HETATM 0 HG2 DLY A 6 9.342 2.586 3.733 1.00 0.00 H new HETATM 0 HE3 DLY A 6 10.897 5.973 3.955 1.00 0.00 H new HETATM 0 HE2 DLY A 6 10.574 4.513 4.869 1.00 0.00 H new HETATM 0 HD3 DLY A 6 10.744 3.751 2.101 1.00 0.00 H new HETATM 0 HD2 DLY A 6 9.734 5.181 2.176 1.00 0.00 H new HETATM 0 HB3 DLY A 6 8.552 2.856 1.263 1.00 0.00 H new HETATM 0 HB2 DLY A 6 7.403 4.027 1.881 1.00 0.00 H new HETATM 0 HA DLY A 6 7.381 1.704 3.557 1.00 0.00 H new HETATM 0 H2 DLY A 6 5.431 3.292 3.164 1.00 0.00 H new ATOM 115 N ARG A 7 7.770 -0.260 2.192 1.00 0.00 N ATOM 116 CA ARG A 7 7.930 -1.497 1.447 1.00 0.00 C ATOM 117 C ARG A 7 6.679 -2.367 1.588 1.00 0.00 C ATOM 118 O ARG A 7 6.688 -3.539 1.211 1.00 0.00 O ATOM 119 CB ARG A 7 9.148 -2.282 1.940 1.00 0.00 C ATOM 120 CG ARG A 7 10.216 -2.378 0.850 1.00 0.00 C ATOM 121 CD ARG A 7 11.192 -3.522 1.138 1.00 0.00 C ATOM 122 NE ARG A 7 12.540 -2.979 1.415 1.00 0.00 N ATOM 123 CZ ARG A 7 13.278 -2.306 0.521 1.00 0.00 C ATOM 124 NH1 ARG A 7 12.801 -2.090 -0.713 1.00 0.00 N ATOM 125 NH2 ARG A 7 14.491 -1.850 0.861 1.00 0.00 N ATOM 0 H ARG A 7 8.173 -0.271 3.129 1.00 0.00 H new ATOM 0 HA ARG A 7 8.079 -1.237 0.399 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.566 -1.796 2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.842 -3.283 2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.740 -2.536 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.762 -1.437 0.787 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.843 -4.103 1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.232 -4.200 0.286 1.00 0.00 H new ATOM 0 HE ARG A 7 12.933 -3.126 2.345 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.877 -2.438 -0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.362 -1.578 -1.394 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.853 -2.015 1.800 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.052 -1.338 0.181 1.00 0.00 H new ATOM 139 N TRP A 8 5.633 -1.761 2.130 1.00 0.00 N ATOM 140 CA TRP A 8 4.378 -2.466 2.325 1.00 0.00 C ATOM 141 C TRP A 8 3.346 -1.866 1.368 1.00 0.00 C ATOM 142 O TRP A 8 3.468 -0.723 0.937 1.00 0.00 O ATOM 143 CB TRP A 8 3.939 -2.410 3.789 1.00 0.00 C ATOM 144 CG TRP A 8 3.132 -3.628 4.243 1.00 0.00 C ATOM 145 CD1 TRP A 8 3.565 -4.882 4.436 1.00 0.00 C ATOM 146 CD2 TRP A 8 1.723 -3.657 4.557 1.00 0.00 C ATOM 147 NE1 TRP A 8 2.543 -5.713 4.848 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.387 -4.944 4.924 1.00 0.00 C ATOM 149 CE3 TRP A 8 0.763 -2.629 4.530 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.091 -5.324 5.293 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.527 -3.025 4.902 1.00 0.00 C ATOM 152 CH2 TRP A 8 -0.881 -4.316 5.275 1.00 0.00 C ATOM 0 H TRP A 8 5.629 -0.789 2.440 1.00 0.00 H new ATOM 0 HA TRP A 8 4.491 -3.526 2.096 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.823 -2.317 4.420 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.341 -1.512 3.944 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.586 -5.202 4.288 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.621 -6.708 5.058 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.002 -1.615 4.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.146 -6.339 5.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.303 -2.273 4.899 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.901 -4.541 5.550 1.00 0.00 H new HETATM 163 N ORN A 9 2.298 -2.698 1.046 1.00 0.00 N HETATM 164 CA ORN A 9 1.226 -2.286 0.145 1.00 0.00 C HETATM 165 CB ORN A 9 1.520 -2.754 -1.289 1.00 0.00 C HETATM 166 CG ORN A 9 1.245 -1.679 -2.345 1.00 0.00 C HETATM 167 CD ORN A 9 2.520 -0.915 -2.681 1.00 0.00 C HETATM 168 NE ORN A 9 3.250 -1.628 -3.756 1.00 0.00 N HETATM 169 C ORN A 9 -0.059 -2.935 0.677 1.00 0.00 C HETATM 170 O ORN A 9 -0.947 -2.281 1.216 1.00 0.00 O HETATM 0 HG3 ORN A 9 0.844 -2.142 -3.247 1.00 0.00 H new HETATM 0 HG2 ORN A 9 0.487 -0.987 -1.978 1.00 0.00 H new HETATM 0 HE2 ORN A 9 4.132 -1.255 -4.108 1.00 0.00 H new HETATM 0 HE1 ORN A 9 2.871 -2.492 -4.144 1.00 0.00 H new HETATM 0 HD3 ORN A 9 2.277 0.098 -3.001 1.00 0.00 H new HETATM 0 HD2 ORN A 9 3.149 -0.827 -1.795 1.00 0.00 H new HETATM 0 HB3 ORN A 9 2.564 -3.062 -1.357 1.00 0.00 H new HETATM 0 HB2 ORN A 9 0.914 -3.633 -1.509 1.00 0.00 H new HETATM 0 HA ORN A 9 1.131 -1.201 0.112 1.00 0.00 H new HETATM 182 N DAB A 10 -0.115 -4.299 0.514 1.00 0.00 N HETATM 183 CA DAB A 10 -1.225 -5.115 0.998 1.00 0.00 C HETATM 184 C DAB A 10 -2.477 -4.598 0.276 1.00 0.00 C HETATM 185 O DAB A 10 -2.403 -3.473 -0.218 1.00 0.00 O HETATM 186 CB DAB A 10 -1.433 -4.980 2.513 1.00 0.00 C HETATM 187 CG DAB A 10 -2.664 -5.725 3.010 1.00 0.00 C HETATM 188 ND DAB A 10 -2.528 -7.168 2.676 1.00 0.00 N HETATM 0 HG3 DAB A 10 -2.772 -5.597 4.087 1.00 0.00 H new HETATM 0 HG2 DAB A 10 -3.563 -5.316 2.549 1.00 0.00 H new HETATM 0 HD2 DAB A 10 -3.265 -7.823 2.935 1.00 0.00 H new HETATM 0 HD1 DAB A 10 -1.697 -7.502 2.188 1.00 0.00 H new HETATM 0 HB3 DAB A 10 -0.552 -5.358 3.031 1.00 0.00 H new HETATM 0 HB2 DAB A 10 -1.525 -3.925 2.770 1.00 0.00 H new HETATM 0 HA DAB A 10 -1.021 -6.167 0.800 1.00 0.00 H new ATOM 198 N ALA A 11 -3.565 -5.355 0.256 1.00 0.00 N ATOM 199 CA ALA A 11 -4.789 -4.890 -0.374 1.00 0.00 C ATOM 200 C ALA A 11 -5.931 -4.942 0.644 1.00 0.00 C ATOM 201 O ALA A 11 -5.865 -5.687 1.620 1.00 0.00 O ATOM 202 CB ALA A 11 -5.076 -5.734 -1.616 1.00 0.00 C ATOM 0 H ALA A 11 -3.624 -6.287 0.666 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.685 -3.855 -0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.994 -5.385 -2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.248 -5.641 -2.319 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.191 -6.779 -1.327 1.00 0.00 H new ATOM 208 N LYS A 12 -6.952 -4.140 0.380 1.00 0.00 N ATOM 209 CA LYS A 12 -8.107 -4.085 1.260 1.00 0.00 C ATOM 210 C LYS A 12 -9.266 -3.402 0.530 1.00 0.00 C ATOM 211 O LYS A 12 -9.412 -2.181 0.469 1.00 0.00 O ATOM 212 CB LYS A 12 -7.738 -3.419 2.586 1.00 0.00 C ATOM 213 CG LYS A 12 -8.432 -4.113 3.760 1.00 0.00 C ATOM 214 CD LYS A 12 -7.571 -5.251 4.311 1.00 0.00 C ATOM 215 CE LYS A 12 -7.060 -4.921 5.716 1.00 0.00 C ATOM 216 NZ LYS A 12 -6.523 -6.135 6.370 1.00 0.00 N ATOM 0 H LYS A 12 -7.003 -3.523 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.439 -5.091 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.658 -3.453 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.023 -2.367 2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.631 -3.388 4.549 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.396 -4.505 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.153 -6.172 4.339 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.726 -5.428 3.645 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.283 -4.159 5.657 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.870 -4.506 6.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.181 -5.894 7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.274 -6.851 6.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.737 -6.515 5.805 1.00 0.00 H new HETATM 230 N DPR A 13 -10.150 -4.249 -0.062 1.00 0.00 N HETATM 231 CA DPR A 13 -11.428 -3.771 -0.671 1.00 0.00 C HETATM 232 CB DPR A 13 -12.110 -5.123 -0.977 1.00 0.00 C HETATM 233 CG DPR A 13 -10.963 -6.080 -1.311 1.00 0.00 C HETATM 234 CD DPR A 13 -9.844 -5.665 -0.356 1.00 0.00 C HETATM 235 C DPR A 13 -11.265 -2.806 -1.901 1.00 0.00 C HETATM 236 O DPR A 13 -10.928 -3.215 -3.013 1.00 0.00 O HETATM 0 HG3 DPR A 13 -11.253 -7.119 -1.158 1.00 0.00 H new HETATM 0 HG2 DPR A 13 -10.655 -5.985 -2.352 1.00 0.00 H new HETATM 0 HD3 DPR A 13 -8.862 -5.777 -0.816 1.00 0.00 H new HETATM 0 HD2 DPR A 13 -9.843 -6.272 0.549 1.00 0.00 H new HETATM 0 HB3 DPR A 13 -12.683 -5.478 -0.121 1.00 0.00 H new HETATM 0 HB2 DPR A 13 -12.805 -5.034 -1.812 1.00 0.00 H new HETATM 0 HA DPR A 13 -12.012 -3.116 -0.025 1.00 0.00 H new ATOM 244 N PRO A 14 -11.541 -1.505 -1.683 1.00 0.00 N ATOM 245 CA PRO A 14 -11.610 -0.517 -2.792 1.00 0.00 C ATOM 246 C PRO A 14 -10.257 -0.021 -3.408 1.00 0.00 C ATOM 247 O PRO A 14 -10.195 1.029 -4.039 1.00 0.00 O ATOM 248 CB PRO A 14 -12.473 0.587 -2.142 1.00 0.00 C ATOM 249 CG PRO A 14 -12.243 0.466 -0.630 1.00 0.00 C ATOM 250 CD PRO A 14 -12.065 -1.034 -0.389 1.00 0.00 C ATOM 0 HA PRO A 14 -12.024 -0.949 -3.703 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.182 1.573 -2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.527 0.455 -2.389 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.362 1.026 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.089 0.861 -0.067 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.371 -1.234 0.427 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -13.007 -1.518 -0.132 1.00 0.00 H new TER 258 PRO A 14