USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 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 1 VAL N :NH3+ -162:sc= -0.151 (180deg=-0.84) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.649 -2.883 -4.183 1.00 55.41 N ATOM 2 CA VAL A 1 4.398 -2.132 -2.958 1.00 63.42 C ATOM 3 C VAL A 1 5.062 -0.761 -3.008 1.00 43.03 C ATOM 4 O VAL A 1 4.567 0.201 -2.422 1.00 44.34 O ATOM 5 CB VAL A 1 4.909 -2.893 -1.720 1.00 52.10 C ATOM 6 CG1 VAL A 1 4.564 -2.135 -0.447 1.00 55.34 C ATOM 7 CG2 VAL A 1 4.333 -4.300 -1.685 1.00 33.42 C ATOM 0 H1 VAL A 1 3.960 -3.658 -4.262 1.00 55.41 H new ATOM 0 H2 VAL A 1 4.554 -2.251 -5.003 1.00 55.41 H new ATOM 0 H3 VAL A 1 5.611 -3.276 -4.158 1.00 55.41 H new ATOM 0 HA VAL A 1 3.318 -2.006 -2.879 1.00 63.42 H new ATOM 0 HB VAL A 1 5.994 -2.971 -1.785 1.00 52.10 H new ATOM 0 HG11 VAL A 1 4.933 -2.688 0.417 1.00 55.34 H new ATOM 0 HG12 VAL A 1 5.029 -1.150 -0.473 1.00 55.34 H new ATOM 0 HG13 VAL A 1 3.482 -2.024 -0.372 1.00 55.34 H new ATOM 0 HG21 VAL A 1 4.704 -4.823 -0.804 1.00 33.42 H new ATOM 0 HG22 VAL A 1 3.245 -4.247 -1.644 1.00 33.42 H new ATOM 0 HG23 VAL A 1 4.636 -4.840 -2.582 1.00 33.42 H new ATOM 17 N ALA A 2 6.186 -0.679 -3.713 1.00 23.32 N ATOM 18 CA ALA A 2 6.917 0.575 -3.842 1.00 5.01 C ATOM 19 C ALA A 2 6.707 1.194 -5.219 1.00 52.05 C ATOM 20 O ALA A 2 7.655 1.657 -5.854 1.00 72.20 O ATOM 21 CB ALA A 2 8.400 0.351 -3.583 1.00 71.20 C ATOM 0 H ALA A 2 6.610 -1.467 -4.203 1.00 23.32 H new ATOM 0 HA ALA A 2 6.530 1.270 -3.097 1.00 5.01 H new ATOM 0 HB1 ALA A 2 8.934 1.296 -3.683 1.00 71.20 H new ATOM 0 HB2 ALA A 2 8.538 -0.039 -2.575 1.00 71.20 H new ATOM 0 HB3 ALA A 2 8.792 -0.365 -4.306 1.00 71.20 H new ATOM 27 N ARG A 3 5.459 1.198 -5.677 1.00 12.35 N ATOM 28 CA ARG A 3 5.125 1.759 -6.980 1.00 74.12 C ATOM 29 C ARG A 3 5.264 3.278 -6.971 1.00 0.34 C ATOM 30 O ARG A 3 5.614 3.886 -7.981 1.00 43.22 O ATOM 31 CB ARG A 3 3.699 1.369 -7.376 1.00 43.34 C ATOM 32 CG ARG A 3 3.187 2.103 -8.605 1.00 73.41 C ATOM 33 CD ARG A 3 2.081 3.084 -8.247 1.00 65.04 C ATOM 34 NE ARG A 3 2.229 4.355 -8.952 1.00 32.21 N ATOM 35 CZ ARG A 3 1.856 4.544 -10.213 1.00 34.43 C ATOM 36 NH1 ARG A 3 1.315 3.549 -10.904 1.00 5.33 N ATOM 37 NH2 ARG A 3 2.022 5.729 -10.785 1.00 1.33 N ATOM 0 H ARG A 3 4.663 0.819 -5.164 1.00 12.35 H new ATOM 0 HA ARG A 3 5.823 1.353 -7.712 1.00 74.12 H new ATOM 0 HB2 ARG A 3 3.663 0.296 -7.563 1.00 43.34 H new ATOM 0 HB3 ARG A 3 3.031 1.569 -6.539 1.00 43.34 H new ATOM 0 HG2 ARG A 3 4.010 2.638 -9.080 1.00 73.41 H new ATOM 0 HG3 ARG A 3 2.814 1.382 -9.332 1.00 73.41 H new ATOM 0 HD2 ARG A 3 1.114 2.645 -8.490 1.00 65.04 H new ATOM 0 HD3 ARG A 3 2.088 3.263 -7.172 1.00 65.04 H new ATOM 0 HE ARG A 3 2.641 5.140 -8.448 1.00 32.21 H new ATOM 0 HH11 ARG A 3 1.185 2.637 -10.467 1.00 5.33 H new ATOM 0 HH12 ARG A 3 1.029 3.697 -11.872 1.00 5.33 H new ATOM 0 HH21 ARG A 3 2.437 6.497 -10.257 1.00 1.33 H new ATOM 0 HH22 ARG A 3 1.735 5.873 -11.753 1.00 1.33 H new ATOM 51 N GLY A 4 4.986 3.886 -5.821 1.00 24.11 N ATOM 52 CA GLY A 4 5.086 5.329 -5.701 1.00 71.24 C ATOM 53 C GLY A 4 6.222 5.758 -4.795 1.00 3.50 C ATOM 54 O GLY A 4 6.112 6.754 -4.079 1.00 74.13 O ATOM 0 H GLY A 4 4.693 3.405 -4.971 1.00 24.11 H new ATOM 0 HA2 GLY A 4 5.230 5.764 -6.690 1.00 71.24 H new ATOM 0 HA3 GLY A 4 4.147 5.724 -5.313 1.00 71.24 H new ATOM 58 N TRP A 5 7.316 5.006 -4.824 1.00 3.23 N ATOM 59 CA TRP A 5 8.477 5.314 -3.996 1.00 44.25 C ATOM 60 C TRP A 5 9.658 5.751 -4.857 1.00 1.14 C ATOM 61 O TRP A 5 10.485 6.557 -4.430 1.00 42.44 O ATOM 62 CB TRP A 5 8.866 4.098 -3.154 1.00 43.13 C ATOM 63 CG TRP A 5 9.526 4.460 -1.858 1.00 65.22 C ATOM 64 CD1 TRP A 5 10.760 4.063 -1.428 1.00 64.41 C ATOM 65 CD2 TRP A 5 8.987 5.289 -0.824 1.00 13.52 C ATOM 66 NE1 TRP A 5 11.020 4.596 -0.189 1.00 21.55 N ATOM 67 CE2 TRP A 5 9.948 5.353 0.204 1.00 61.42 C ATOM 68 CE3 TRP A 5 7.786 5.987 -0.666 1.00 70.23 C ATOM 69 CZ2 TRP A 5 9.743 6.084 1.371 1.00 41.24 C ATOM 70 CZ3 TRP A 5 7.584 6.712 0.492 1.00 11.14 C ATOM 71 CH2 TRP A 5 8.558 6.757 1.498 1.00 5.12 C ATOM 0 H TRP A 5 7.424 4.179 -5.411 1.00 3.23 H new ATOM 0 HA TRP A 5 8.211 6.136 -3.332 1.00 44.25 H new ATOM 0 HB2 TRP A 5 7.973 3.508 -2.947 1.00 43.13 H new ATOM 0 HB3 TRP A 5 9.539 3.465 -3.732 1.00 43.13 H new ATOM 0 HD1 TRP A 5 11.433 3.424 -1.981 1.00 64.41 H new ATOM 0 HE1 TRP A 5 11.873 4.452 0.351 1.00 21.55 H new ATOM 0 HE3 TRP A 5 7.029 5.960 -1.436 1.00 70.23 H new ATOM 0 HZ2 TRP A 5 10.492 6.119 2.148 1.00 41.24 H new ATOM 0 HZ3 TRP A 5 6.659 7.254 0.624 1.00 11.14 H new ATOM 0 HH2 TRP A 5 8.370 7.334 2.391 1.00 5.12 H new ATOM 82 N LYS A 6 9.731 5.214 -6.070 1.00 4.32 N ATOM 83 CA LYS A 6 10.810 5.550 -6.991 1.00 64.44 C ATOM 84 C LYS A 6 10.569 6.909 -7.641 1.00 32.45 C ATOM 85 O LYS A 6 11.513 7.607 -8.010 1.00 11.23 O ATOM 86 CB LYS A 6 10.940 4.473 -8.071 1.00 32.40 C ATOM 87 CG LYS A 6 9.639 4.184 -8.801 1.00 24.53 C ATOM 88 CD LYS A 6 9.336 2.695 -8.831 1.00 62.12 C ATOM 89 CE LYS A 6 8.655 2.291 -10.130 1.00 15.44 C ATOM 90 NZ LYS A 6 8.179 0.881 -10.092 1.00 24.45 N ATOM 0 H LYS A 6 9.056 4.544 -6.438 1.00 4.32 H new ATOM 0 HA LYS A 6 11.738 5.599 -6.421 1.00 64.44 H new ATOM 0 HB2 LYS A 6 11.692 4.786 -8.796 1.00 32.40 H new ATOM 0 HB3 LYS A 6 11.302 3.553 -7.613 1.00 32.40 H new ATOM 0 HG2 LYS A 6 8.821 4.713 -8.312 1.00 24.53 H new ATOM 0 HG3 LYS A 6 9.700 4.564 -9.821 1.00 24.53 H new ATOM 0 HD2 LYS A 6 10.262 2.132 -8.714 1.00 62.12 H new ATOM 0 HD3 LYS A 6 8.696 2.436 -7.988 1.00 62.12 H new ATOM 0 HE2 LYS A 6 7.811 2.954 -10.319 1.00 15.44 H new ATOM 0 HE3 LYS A 6 9.351 2.417 -10.959 1.00 15.44 H new ATOM 0 HZ1 LYS A 6 7.721 0.645 -10.995 1.00 24.45 H new ATOM 0 HZ2 LYS A 6 8.988 0.246 -9.937 1.00 24.45 H new ATOM 0 HZ3 LYS A 6 7.495 0.766 -9.317 1.00 24.45 H new ATOM 104 N ARG A 7 9.299 7.278 -7.775 1.00 62.33 N ATOM 105 CA ARG A 7 8.934 8.553 -8.380 1.00 4.35 C ATOM 106 C ARG A 7 9.665 9.707 -7.698 1.00 32.55 C ATOM 107 O ARG A 7 9.994 10.709 -8.332 1.00 2.12 O ATOM 108 CB ARG A 7 7.423 8.770 -8.291 1.00 74.25 C ATOM 109 CG ARG A 7 6.803 9.271 -9.586 1.00 33.14 C ATOM 110 CD ARG A 7 6.966 8.260 -10.710 1.00 33.35 C ATOM 111 NE ARG A 7 5.735 8.093 -11.479 1.00 4.23 N ATOM 112 CZ ARG A 7 5.489 7.042 -12.253 1.00 2.13 C ATOM 113 NH1 ARG A 7 6.384 6.069 -12.359 1.00 55.14 N ATOM 114 NH2 ARG A 7 4.346 6.963 -12.922 1.00 30.54 N ATOM 0 H ARG A 7 8.506 6.712 -7.473 1.00 62.33 H new ATOM 0 HA ARG A 7 9.229 8.527 -9.429 1.00 4.35 H new ATOM 0 HB2 ARG A 7 6.946 7.832 -8.008 1.00 74.25 H new ATOM 0 HB3 ARG A 7 7.213 9.486 -7.497 1.00 74.25 H new ATOM 0 HG2 ARG A 7 5.744 9.474 -9.429 1.00 33.14 H new ATOM 0 HG3 ARG A 7 7.269 10.214 -9.873 1.00 33.14 H new ATOM 0 HD2 ARG A 7 7.768 8.583 -11.374 1.00 33.35 H new ATOM 0 HD3 ARG A 7 7.266 7.299 -10.292 1.00 33.35 H new ATOM 0 HE ARG A 7 5.026 8.823 -11.418 1.00 4.23 H new ATOM 0 HH11 ARG A 7 7.263 6.127 -11.846 1.00 55.14 H new ATOM 0 HH12 ARG A 7 6.193 5.263 -12.954 1.00 55.14 H new ATOM 0 HH21 ARG A 7 3.656 7.710 -12.842 1.00 30.54 H new ATOM 0 HH22 ARG A 7 4.158 6.156 -13.516 1.00 30.54 H new ATOM 128 N LYS A 8 9.915 9.558 -6.401 1.00 75.41 N ATOM 129 CA LYS A 8 10.606 10.585 -5.632 1.00 23.03 C ATOM 130 C LYS A 8 11.974 10.091 -5.170 1.00 53.15 C ATOM 131 O LYS A 8 12.914 10.875 -5.034 1.00 14.23 O ATOM 132 CB LYS A 8 9.766 10.997 -4.421 1.00 30.22 C ATOM 133 CG LYS A 8 8.449 11.658 -4.791 1.00 24.15 C ATOM 134 CD LYS A 8 7.310 11.158 -3.918 1.00 2.30 C ATOM 135 CE LYS A 8 7.340 11.801 -2.540 1.00 4.22 C ATOM 136 NZ LYS A 8 6.041 11.649 -1.828 1.00 24.51 N ATOM 0 H LYS A 8 9.649 8.735 -5.861 1.00 75.41 H new ATOM 0 HA LYS A 8 10.750 11.451 -6.278 1.00 23.03 H new ATOM 0 HB2 LYS A 8 9.562 10.115 -3.814 1.00 30.22 H new ATOM 0 HB3 LYS A 8 10.346 11.683 -3.803 1.00 30.22 H new ATOM 0 HG2 LYS A 8 8.541 12.739 -4.686 1.00 24.15 H new ATOM 0 HG3 LYS A 8 8.221 11.457 -5.838 1.00 24.15 H new ATOM 0 HD2 LYS A 8 6.357 11.375 -4.401 1.00 2.30 H new ATOM 0 HD3 LYS A 8 7.376 10.075 -3.817 1.00 2.30 H new ATOM 0 HE2 LYS A 8 8.135 11.350 -1.946 1.00 4.22 H new ATOM 0 HE3 LYS A 8 7.578 12.860 -2.639 1.00 4.22 H new ATOM 0 HZ1 LYS A 8 6.103 12.100 -0.893 1.00 24.51 H new ATOM 0 HZ2 LYS A 8 5.286 12.102 -2.382 1.00 24.51 H new ATOM 0 HZ3 LYS A 8 5.826 10.638 -1.711 1.00 24.51 H new ATOM 150 N CYS A 9 12.078 8.788 -4.934 1.00 0.22 N ATOM 151 CA CYS A 9 13.332 8.190 -4.489 1.00 34.24 C ATOM 152 C CYS A 9 13.819 7.144 -5.486 1.00 44.21 C ATOM 153 O CYS A 9 13.758 5.939 -5.240 1.00 11.40 O ATOM 154 CB CYS A 9 13.155 7.553 -3.109 1.00 44.32 C ATOM 155 SG CYS A 9 12.380 8.639 -1.889 1.00 31.01 S ATOM 0 H CYS A 9 11.310 8.126 -5.043 1.00 0.22 H new ATOM 0 HA CYS A 9 14.080 8.980 -4.424 1.00 34.24 H new ATOM 0 HB2 CYS A 9 12.552 6.651 -3.212 1.00 44.32 H new ATOM 0 HB3 CYS A 9 14.131 7.243 -2.736 1.00 44.32 H new ATOM 0 HG CYS A 9 12.271 8.011 -0.756 1.00 31.01 H new ATOM 161 N PRO A 10 14.315 7.613 -6.641 1.00 14.51 N ATOM 162 CA PRO A 10 14.822 6.735 -7.700 1.00 14.53 C ATOM 163 C PRO A 10 16.124 6.047 -7.307 1.00 63.35 C ATOM 164 O PRO A 10 16.453 4.977 -7.823 1.00 52.40 O ATOM 165 CB PRO A 10 15.054 7.692 -8.872 1.00 61.53 C ATOM 166 CG PRO A 10 15.273 9.022 -8.239 1.00 24.14 C ATOM 167 CD PRO A 10 14.418 9.037 -7.002 1.00 4.33 C ATOM 0 HA PRO A 10 14.129 5.924 -7.925 1.00 14.53 H new ATOM 0 HB2 PRO A 10 15.917 7.389 -9.465 1.00 61.53 H new ATOM 0 HB3 PRO A 10 14.196 7.710 -9.544 1.00 61.53 H new ATOM 0 HG2 PRO A 10 16.324 9.167 -7.989 1.00 24.14 H new ATOM 0 HG3 PRO A 10 14.993 9.828 -8.917 1.00 24.14 H new ATOM 0 HD2 PRO A 10 14.876 9.622 -6.204 1.00 4.33 H new ATOM 0 HD3 PRO A 10 13.439 9.474 -7.196 1.00 4.33 H new ATOM 175 N LEU A 11 16.863 6.665 -6.393 1.00 13.14 N ATOM 176 CA LEU A 11 18.130 6.111 -5.930 1.00 65.14 C ATOM 177 C LEU A 11 17.899 4.933 -4.990 1.00 20.52 C ATOM 178 O LEU A 11 18.692 3.992 -4.949 1.00 65.02 O ATOM 179 CB LEU A 11 18.953 7.189 -5.223 1.00 22.02 C ATOM 180 CG LEU A 11 20.392 6.811 -4.870 1.00 3.43 C ATOM 181 CD1 LEU A 11 21.214 6.603 -6.132 1.00 24.41 C ATOM 182 CD2 LEU A 11 21.024 7.881 -3.990 1.00 71.24 C ATOM 0 H LEU A 11 16.606 7.551 -5.957 1.00 13.14 H new ATOM 0 HA LEU A 11 18.681 5.754 -6.800 1.00 65.14 H new ATOM 0 HB2 LEU A 11 18.977 8.075 -5.858 1.00 22.02 H new ATOM 0 HB3 LEU A 11 18.436 7.469 -4.305 1.00 22.02 H new ATOM 0 HG LEU A 11 20.375 5.874 -4.313 1.00 3.43 H new ATOM 0 HD11 LEU A 11 22.235 6.335 -5.861 1.00 24.41 H new ATOM 0 HD12 LEU A 11 20.773 5.802 -6.725 1.00 24.41 H new ATOM 0 HD13 LEU A 11 21.224 7.523 -6.716 1.00 24.41 H new ATOM 0 HD21 LEU A 11 22.048 7.595 -3.749 1.00 71.24 H new ATOM 0 HD22 LEU A 11 21.028 8.833 -4.521 1.00 71.24 H new ATOM 0 HD23 LEU A 11 20.449 7.982 -3.070 1.00 71.24 H new ATOM 194 N PHE A 12 16.806 4.989 -4.236 1.00 51.44 N ATOM 195 CA PHE A 12 16.469 3.926 -3.297 1.00 12.32 C ATOM 196 C PHE A 12 15.247 3.146 -3.774 1.00 2.13 C ATOM 197 O PHE A 12 14.463 2.646 -2.968 1.00 64.44 O ATOM 198 CB PHE A 12 16.205 4.510 -1.907 1.00 72.32 C ATOM 199 CG PHE A 12 16.849 3.729 -0.797 1.00 53.12 C ATOM 200 CD1 PHE A 12 16.618 2.369 -0.664 1.00 52.50 C ATOM 201 CD2 PHE A 12 17.685 4.355 0.113 1.00 15.34 C ATOM 202 CE1 PHE A 12 17.209 1.648 0.356 1.00 1.11 C ATOM 203 CE2 PHE A 12 18.279 3.639 1.135 1.00 11.12 C ATOM 204 CZ PHE A 12 18.040 2.284 1.257 1.00 11.24 C ATOM 0 H PHE A 12 16.138 5.760 -4.257 1.00 51.44 H new ATOM 0 HA PHE A 12 17.316 3.242 -3.242 1.00 12.32 H new ATOM 0 HB2 PHE A 12 16.570 5.537 -1.878 1.00 72.32 H new ATOM 0 HB3 PHE A 12 15.129 4.549 -1.736 1.00 72.32 H new ATOM 0 HD1 PHE A 12 15.969 1.867 -1.366 1.00 52.50 H new ATOM 0 HD2 PHE A 12 17.875 5.414 0.023 1.00 15.34 H new ATOM 0 HE1 PHE A 12 17.021 0.588 0.448 1.00 1.11 H new ATOM 0 HE2 PHE A 12 18.930 4.138 1.838 1.00 11.12 H new ATOM 0 HZ PHE A 12 18.502 1.723 2.056 1.00 11.24 H new ATOM 214 N GLY A 13 15.092 3.048 -5.091 1.00 21.23 N ATOM 215 CA GLY A 13 13.964 2.328 -5.653 1.00 42.51 C ATOM 216 C GLY A 13 14.380 1.039 -6.334 1.00 13.34 C ATOM 217 O GLY A 13 13.696 0.556 -7.236 1.00 51.12 O ATOM 0 H GLY A 13 15.727 3.454 -5.778 1.00 21.23 H new ATOM 0 HA2 GLY A 13 13.250 2.103 -4.861 1.00 42.51 H new ATOM 0 HA3 GLY A 13 13.451 2.966 -6.373 1.00 42.51 H new ATOM 221 N LYS A 14 15.505 0.481 -5.902 1.00 23.50 N ATOM 222 CA LYS A 14 16.013 -0.760 -6.475 1.00 73.51 C ATOM 223 C LYS A 14 15.723 -1.943 -5.556 1.00 3.33 C ATOM 224 O LYS A 14 15.567 -3.074 -6.014 1.00 13.34 O ATOM 225 CB LYS A 14 17.519 -0.652 -6.726 1.00 34.34 C ATOM 226 CG LYS A 14 18.347 -0.630 -5.453 1.00 11.03 C ATOM 227 CD LYS A 14 19.615 0.189 -5.627 1.00 30.12 C ATOM 228 CE LYS A 14 20.850 -0.698 -5.662 1.00 44.53 C ATOM 229 NZ LYS A 14 22.049 0.000 -5.119 1.00 61.43 N ATOM 0 H LYS A 14 16.083 0.869 -5.156 1.00 23.50 H new ATOM 0 HA LYS A 14 15.504 -0.927 -7.424 1.00 73.51 H new ATOM 0 HB2 LYS A 14 17.837 -1.493 -7.342 1.00 34.34 H new ATOM 0 HB3 LYS A 14 17.720 0.255 -7.296 1.00 34.34 H new ATOM 0 HG2 LYS A 14 17.753 -0.215 -4.639 1.00 11.03 H new ATOM 0 HG3 LYS A 14 18.607 -1.650 -5.170 1.00 11.03 H new ATOM 0 HD2 LYS A 14 19.553 0.766 -6.550 1.00 30.12 H new ATOM 0 HD3 LYS A 14 19.702 0.905 -4.809 1.00 30.12 H new ATOM 0 HE2 LYS A 14 20.664 -1.603 -5.084 1.00 44.53 H new ATOM 0 HE3 LYS A 14 21.045 -1.010 -6.688 1.00 44.53 H new ATOM 0 HZ1 LYS A 14 22.870 -0.637 -5.160 1.00 61.43 H new ATOM 0 HZ2 LYS A 14 22.242 0.850 -5.686 1.00 61.43 H new ATOM 0 HZ3 LYS A 14 21.873 0.275 -4.132 1.00 61.43 H new ATOM 243 N GLY A 15 15.652 -1.672 -4.256 1.00 23.43 N ATOM 244 CA GLY A 15 15.380 -2.724 -3.293 1.00 43.12 C ATOM 245 C GLY A 15 13.969 -2.656 -2.744 1.00 21.21 C ATOM 246 O GLY A 15 13.022 -3.105 -3.389 1.00 3.22 O ATOM 0 H GLY A 15 15.778 -0.744 -3.853 1.00 23.43 H new ATOM 0 HA2 GLY A 15 15.537 -3.694 -3.765 1.00 43.12 H new ATOM 0 HA3 GLY A 15 16.091 -2.652 -2.470 1.00 43.12 H new ATOM 250 N GLY A 16 13.828 -2.095 -1.547 1.00 13.31 N ATOM 251 CA GLY A 16 12.519 -1.982 -0.930 1.00 72.14 C ATOM 252 C GLY A 16 11.696 -0.853 -1.519 1.00 31.32 C ATOM 253 O GLY A 16 10.699 -0.432 -0.933 1.00 32.25 O ATOM 0 H GLY A 16 14.597 -1.717 -0.993 1.00 13.31 H new ATOM 0 HA2 GLY A 16 11.981 -2.922 -1.052 1.00 72.14 H new ATOM 0 HA3 GLY A 16 12.638 -1.820 0.141 1.00 72.14 H new TER 257 GLY A 16