USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 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+ -116:sc= -0.531 (180deg=-0.581) USER MOD Single : A 6 LYS NZ :NH3+ 141:sc= -0.521 (180deg=-1.92!) 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 1.751 1.157 -1.784 1.00 31.02 N ATOM 2 CA VAL A 1 1.603 -0.279 -1.582 1.00 22.44 C ATOM 3 C VAL A 1 2.955 -0.983 -1.629 1.00 51.21 C ATOM 4 O VAL A 1 3.792 -0.684 -2.480 1.00 40.12 O ATOM 5 CB VAL A 1 0.675 -0.903 -2.641 1.00 11.31 C ATOM 6 CG1 VAL A 1 -0.724 -0.316 -2.537 1.00 14.52 C ATOM 7 CG2 VAL A 1 1.246 -0.698 -4.036 1.00 13.31 C ATOM 0 H1 VAL A 1 1.450 1.661 -0.926 1.00 31.02 H new ATOM 0 H2 VAL A 1 2.747 1.379 -1.984 1.00 31.02 H new ATOM 0 H3 VAL A 1 1.161 1.457 -2.586 1.00 31.02 H new ATOM 0 HA VAL A 1 1.159 -0.415 -0.596 1.00 22.44 H new ATOM 0 HB VAL A 1 0.608 -1.975 -2.455 1.00 11.31 H new ATOM 0 HG11 VAL A 1 -1.366 -0.769 -3.293 1.00 14.52 H new ATOM 0 HG12 VAL A 1 -1.131 -0.519 -1.547 1.00 14.52 H new ATOM 0 HG13 VAL A 1 -0.679 0.761 -2.697 1.00 14.52 H new ATOM 0 HG21 VAL A 1 0.578 -1.145 -4.772 1.00 13.31 H new ATOM 0 HG22 VAL A 1 1.344 0.369 -4.236 1.00 13.31 H new ATOM 0 HG23 VAL A 1 2.226 -1.171 -4.101 1.00 13.31 H new ATOM 17 N ALA A 2 3.161 -1.920 -0.709 1.00 51.42 N ATOM 18 CA ALA A 2 4.410 -2.668 -0.648 1.00 22.05 C ATOM 19 C ALA A 2 4.290 -3.999 -1.382 1.00 53.24 C ATOM 20 O ALA A 2 4.553 -5.059 -0.814 1.00 2.51 O ATOM 21 CB ALA A 2 4.817 -2.897 0.801 1.00 70.55 C ATOM 0 H ALA A 2 2.479 -2.179 0.004 1.00 51.42 H new ATOM 0 HA ALA A 2 5.182 -2.079 -1.143 1.00 22.05 H new ATOM 0 HB1 ALA A 2 5.752 -3.457 0.832 1.00 70.55 H new ATOM 0 HB2 ALA A 2 4.953 -1.936 1.297 1.00 70.55 H new ATOM 0 HB3 ALA A 2 4.038 -3.462 1.313 1.00 70.55 H new ATOM 27 N ARG A 3 3.890 -3.936 -2.648 1.00 74.42 N ATOM 28 CA ARG A 3 3.732 -5.137 -3.460 1.00 24.21 C ATOM 29 C ARG A 3 5.070 -5.849 -3.642 1.00 33.32 C ATOM 30 O ARG A 3 5.118 -7.001 -4.073 1.00 11.45 O ATOM 31 CB ARG A 3 3.142 -4.782 -4.826 1.00 12.35 C ATOM 32 CG ARG A 3 3.047 -5.965 -5.775 1.00 5.11 C ATOM 33 CD ARG A 3 4.048 -5.847 -6.914 1.00 4.44 C ATOM 34 NE ARG A 3 4.463 -7.154 -7.416 1.00 11.21 N ATOM 35 CZ ARG A 3 3.666 -7.963 -8.104 1.00 73.32 C ATOM 36 NH1 ARG A 3 2.418 -7.601 -8.371 1.00 24.31 N ATOM 37 NH2 ARG A 3 4.116 -9.137 -8.528 1.00 31.54 N ATOM 0 H ARG A 3 3.669 -3.066 -3.133 1.00 74.42 H new ATOM 0 HA ARG A 3 3.049 -5.809 -2.941 1.00 24.21 H new ATOM 0 HB2 ARG A 3 2.147 -4.360 -4.684 1.00 12.35 H new ATOM 0 HB3 ARG A 3 3.754 -4.006 -5.286 1.00 12.35 H new ATOM 0 HG2 ARG A 3 3.227 -6.889 -5.225 1.00 5.11 H new ATOM 0 HG3 ARG A 3 2.037 -6.027 -6.181 1.00 5.11 H new ATOM 0 HD2 ARG A 3 3.606 -5.270 -7.727 1.00 4.44 H new ATOM 0 HD3 ARG A 3 4.924 -5.296 -6.571 1.00 4.44 H new ATOM 0 HE ARG A 3 5.417 -7.462 -7.228 1.00 11.21 H new ATOM 0 HH11 ARG A 3 2.068 -6.699 -8.048 1.00 24.31 H new ATOM 0 HH12 ARG A 3 1.808 -8.225 -8.900 1.00 24.31 H new ATOM 0 HH21 ARG A 3 5.075 -9.419 -8.325 1.00 31.54 H new ATOM 0 HH22 ARG A 3 3.503 -9.758 -9.056 1.00 31.54 H new ATOM 51 N GLY A 4 6.154 -5.155 -3.311 1.00 2.23 N ATOM 52 CA GLY A 4 7.477 -5.736 -3.445 1.00 60.22 C ATOM 53 C GLY A 4 7.614 -7.045 -2.694 1.00 21.44 C ATOM 54 O GLY A 4 8.514 -7.838 -2.973 1.00 11.31 O ATOM 0 H GLY A 4 6.140 -4.200 -2.952 1.00 2.23 H new ATOM 0 HA2 GLY A 4 7.692 -5.902 -4.501 1.00 60.22 H new ATOM 0 HA3 GLY A 4 8.220 -5.029 -3.075 1.00 60.22 H new ATOM 58 N TRP A 5 6.721 -7.273 -1.737 1.00 43.51 N ATOM 59 CA TRP A 5 6.748 -8.495 -0.942 1.00 10.35 C ATOM 60 C TRP A 5 6.188 -9.672 -1.733 1.00 13.54 C ATOM 61 O TRP A 5 6.356 -10.829 -1.347 1.00 1.41 O ATOM 62 CB TRP A 5 5.949 -8.305 0.349 1.00 61.20 C ATOM 63 CG TRP A 5 4.466 -8.312 0.136 1.00 54.24 C ATOM 64 CD1 TRP A 5 3.782 -7.719 -0.888 1.00 21.44 C ATOM 65 CD2 TRP A 5 3.483 -8.940 0.966 1.00 1.34 C ATOM 66 NE1 TRP A 5 2.434 -7.941 -0.743 1.00 32.12 N ATOM 67 CE2 TRP A 5 2.224 -8.688 0.386 1.00 4.02 C ATOM 68 CE3 TRP A 5 3.544 -9.692 2.143 1.00 41.24 C ATOM 69 CZ2 TRP A 5 1.040 -9.161 0.944 1.00 32.03 C ATOM 70 CZ3 TRP A 5 2.367 -10.160 2.695 1.00 25.34 C ATOM 71 CH2 TRP A 5 1.129 -9.894 2.096 1.00 21.51 C ATOM 0 H TRP A 5 5.970 -6.628 -1.493 1.00 43.51 H new ATOM 0 HA TRP A 5 7.786 -8.713 -0.690 1.00 10.35 H new ATOM 0 HB2 TRP A 5 6.212 -9.097 1.050 1.00 61.20 H new ATOM 0 HB3 TRP A 5 6.238 -7.361 0.811 1.00 61.20 H new ATOM 0 HD1 TRP A 5 4.235 -7.158 -1.693 1.00 21.44 H new ATOM 0 HE1 TRP A 5 1.707 -7.604 -1.374 1.00 32.12 H new ATOM 0 HE3 TRP A 5 4.494 -9.903 2.612 1.00 41.24 H new ATOM 0 HZ2 TRP A 5 0.085 -8.957 0.484 1.00 32.03 H new ATOM 0 HZ3 TRP A 5 2.402 -10.741 3.605 1.00 25.34 H new ATOM 0 HH2 TRP A 5 0.227 -10.275 2.552 1.00 21.51 H new ATOM 82 N LYS A 6 5.521 -9.370 -2.842 1.00 11.45 N ATOM 83 CA LYS A 6 4.937 -10.402 -3.689 1.00 34.53 C ATOM 84 C LYS A 6 5.957 -10.919 -4.698 1.00 75.53 C ATOM 85 O LYS A 6 5.751 -11.958 -5.326 1.00 73.31 O ATOM 86 CB LYS A 6 3.710 -9.856 -4.422 1.00 15.12 C ATOM 87 CG LYS A 6 2.606 -9.384 -3.492 1.00 14.54 C ATOM 88 CD LYS A 6 2.341 -10.390 -2.384 1.00 40.32 C ATOM 89 CE LYS A 6 1.904 -11.734 -2.945 1.00 62.24 C ATOM 90 NZ LYS A 6 2.807 -12.836 -2.512 1.00 21.13 N ATOM 0 H LYS A 6 5.372 -8.418 -3.175 1.00 11.45 H new ATOM 0 HA LYS A 6 4.631 -11.231 -3.050 1.00 34.53 H new ATOM 0 HB2 LYS A 6 4.017 -9.026 -5.058 1.00 15.12 H new ATOM 0 HB3 LYS A 6 3.314 -10.631 -5.078 1.00 15.12 H new ATOM 0 HG2 LYS A 6 2.883 -8.425 -3.055 1.00 14.54 H new ATOM 0 HG3 LYS A 6 1.692 -9.222 -4.064 1.00 14.54 H new ATOM 0 HD2 LYS A 6 3.243 -10.520 -1.786 1.00 40.32 H new ATOM 0 HD3 LYS A 6 1.569 -10.004 -1.718 1.00 40.32 H new ATOM 0 HE2 LYS A 6 0.886 -11.950 -2.620 1.00 62.24 H new ATOM 0 HE3 LYS A 6 1.887 -11.685 -4.034 1.00 62.24 H new ATOM 0 HZ1 LYS A 6 2.244 -13.685 -2.305 1.00 21.13 H new ATOM 0 HZ2 LYS A 6 3.486 -13.047 -3.271 1.00 21.13 H new ATOM 0 HZ3 LYS A 6 3.323 -12.546 -1.657 1.00 21.13 H new ATOM 104 N ARG A 7 7.057 -10.189 -4.848 1.00 54.02 N ATOM 105 CA ARG A 7 8.108 -10.574 -5.781 1.00 64.53 C ATOM 106 C ARG A 7 8.983 -11.677 -5.190 1.00 54.40 C ATOM 107 O ARG A 7 8.790 -12.858 -5.477 1.00 70.32 O ATOM 108 CB ARG A 7 8.970 -9.363 -6.140 1.00 43.34 C ATOM 109 CG ARG A 7 8.194 -8.239 -6.808 1.00 31.32 C ATOM 110 CD ARG A 7 9.093 -7.057 -7.134 1.00 25.43 C ATOM 111 NE ARG A 7 9.929 -7.312 -8.304 1.00 41.01 N ATOM 112 CZ ARG A 7 10.743 -6.407 -8.837 1.00 22.54 C ATOM 113 NH1 ARG A 7 10.831 -5.196 -8.306 1.00 2.32 N ATOM 114 NH2 ARG A 7 11.472 -6.715 -9.902 1.00 50.51 N ATOM 0 H ARG A 7 7.243 -9.327 -4.335 1.00 54.02 H new ATOM 0 HA ARG A 7 7.634 -10.955 -6.686 1.00 64.53 H new ATOM 0 HB2 ARG A 7 9.439 -8.980 -5.234 1.00 43.34 H new ATOM 0 HB3 ARG A 7 9.773 -9.683 -6.804 1.00 43.34 H new ATOM 0 HG2 ARG A 7 7.732 -8.609 -7.723 1.00 31.32 H new ATOM 0 HG3 ARG A 7 7.387 -7.913 -6.152 1.00 31.32 H new ATOM 0 HD2 ARG A 7 8.480 -6.173 -7.312 1.00 25.43 H new ATOM 0 HD3 ARG A 7 9.728 -6.837 -6.276 1.00 25.43 H new ATOM 0 HE ARG A 7 9.886 -8.235 -8.736 1.00 41.01 H new ATOM 0 HH11 ARG A 7 10.273 -4.957 -7.486 1.00 2.32 H new ATOM 0 HH12 ARG A 7 11.457 -4.503 -8.717 1.00 2.32 H new ATOM 0 HH21 ARG A 7 11.408 -7.647 -10.312 1.00 50.51 H new ATOM 0 HH22 ARG A 7 12.097 -6.020 -10.311 1.00 50.51 H new ATOM 128 N LYS A 8 9.945 -11.282 -4.363 1.00 14.20 N ATOM 129 CA LYS A 8 10.849 -12.235 -3.730 1.00 13.41 C ATOM 130 C LYS A 8 10.451 -12.480 -2.278 1.00 73.31 C ATOM 131 O LYS A 8 9.803 -13.479 -1.963 1.00 22.33 O ATOM 132 CB LYS A 8 12.289 -11.723 -3.795 1.00 45.33 C ATOM 133 CG LYS A 8 12.393 -10.214 -3.942 1.00 70.42 C ATOM 134 CD LYS A 8 13.780 -9.713 -3.577 1.00 50.53 C ATOM 135 CE LYS A 8 14.759 -9.895 -4.727 1.00 0.11 C ATOM 136 NZ LYS A 8 16.038 -9.170 -4.487 1.00 34.32 N ATOM 0 H LYS A 8 10.119 -10.308 -4.115 1.00 14.20 H new ATOM 0 HA LYS A 8 10.780 -13.178 -4.272 1.00 13.41 H new ATOM 0 HB2 LYS A 8 12.815 -12.029 -2.891 1.00 45.33 H new ATOM 0 HB3 LYS A 8 12.797 -12.197 -4.635 1.00 45.33 H new ATOM 0 HG2 LYS A 8 12.161 -9.931 -4.969 1.00 70.42 H new ATOM 0 HG3 LYS A 8 11.652 -9.733 -3.304 1.00 70.42 H new ATOM 0 HD2 LYS A 8 13.727 -8.659 -3.306 1.00 50.53 H new ATOM 0 HD3 LYS A 8 14.143 -10.250 -2.700 1.00 50.53 H new ATOM 0 HE2 LYS A 8 14.964 -10.957 -4.865 1.00 0.11 H new ATOM 0 HE3 LYS A 8 14.305 -9.535 -5.650 1.00 0.11 H new ATOM 0 HZ1 LYS A 8 16.678 -9.319 -5.293 1.00 34.32 H new ATOM 0 HZ2 LYS A 8 15.846 -8.153 -4.381 1.00 34.32 H new ATOM 0 HZ3 LYS A 8 16.484 -9.531 -3.620 1.00 34.32 H new ATOM 150 N CYS A 9 10.840 -11.563 -1.399 1.00 64.45 N ATOM 151 CA CYS A 9 10.523 -11.681 0.019 1.00 3.45 C ATOM 152 C CYS A 9 9.015 -11.656 0.243 1.00 11.33 C ATOM 153 O CYS A 9 8.348 -10.642 0.033 1.00 30.34 O ATOM 154 CB CYS A 9 11.187 -10.550 0.807 1.00 53.43 C ATOM 155 SG CYS A 9 12.934 -10.834 1.177 1.00 54.21 S ATOM 0 H CYS A 9 11.375 -10.730 -1.644 1.00 64.45 H new ATOM 0 HA CYS A 9 10.909 -12.637 0.374 1.00 3.45 H new ATOM 0 HB2 CYS A 9 11.093 -9.623 0.241 1.00 53.43 H new ATOM 0 HB3 CYS A 9 10.647 -10.408 1.743 1.00 53.43 H new ATOM 0 HG CYS A 9 13.407 -9.822 1.843 1.00 54.21 H new ATOM 161 N PRO A 10 8.462 -12.798 0.678 1.00 0.33 N ATOM 162 CA PRO A 10 7.026 -12.933 0.939 1.00 52.11 C ATOM 163 C PRO A 10 6.581 -12.137 2.161 1.00 21.44 C ATOM 164 O PRO A 10 5.385 -11.982 2.413 1.00 62.35 O ATOM 165 CB PRO A 10 6.850 -14.434 1.184 1.00 14.43 C ATOM 166 CG PRO A 10 8.183 -14.899 1.660 1.00 53.25 C ATOM 167 CD PRO A 10 9.197 -14.045 0.950 1.00 55.23 C ATOM 0 HA PRO A 10 6.424 -12.548 0.116 1.00 52.11 H new ATOM 0 HB2 PRO A 10 6.075 -14.626 1.927 1.00 14.43 H new ATOM 0 HB3 PRO A 10 6.553 -14.952 0.272 1.00 14.43 H new ATOM 0 HG2 PRO A 10 8.271 -14.791 2.741 1.00 53.25 H new ATOM 0 HG3 PRO A 10 8.333 -15.954 1.431 1.00 53.25 H new ATOM 0 HD2 PRO A 10 10.076 -13.866 1.569 1.00 55.23 H new ATOM 0 HD3 PRO A 10 9.545 -14.515 0.030 1.00 55.23 H new ATOM 175 N LEU A 11 7.550 -11.635 2.919 1.00 52.33 N ATOM 176 CA LEU A 11 7.258 -10.854 4.116 1.00 52.22 C ATOM 177 C LEU A 11 7.851 -9.453 4.010 1.00 2.41 C ATOM 178 O LEU A 11 8.126 -8.805 5.021 1.00 71.52 O ATOM 179 CB LEU A 11 7.807 -11.560 5.356 1.00 24.52 C ATOM 180 CG LEU A 11 9.159 -12.256 5.189 1.00 1.41 C ATOM 181 CD1 LEU A 11 10.118 -11.830 6.290 1.00 41.42 C ATOM 182 CD2 LEU A 11 8.985 -13.767 5.187 1.00 73.34 C ATOM 0 H LEU A 11 8.544 -11.755 2.726 1.00 52.33 H new ATOM 0 HA LEU A 11 6.175 -10.764 4.206 1.00 52.22 H new ATOM 0 HB2 LEU A 11 7.895 -10.827 6.158 1.00 24.52 H new ATOM 0 HB3 LEU A 11 7.077 -12.301 5.681 1.00 24.52 H new ATOM 0 HG LEU A 11 9.583 -11.958 4.230 1.00 1.41 H new ATOM 0 HD11 LEU A 11 11.074 -12.335 6.155 1.00 41.42 H new ATOM 0 HD12 LEU A 11 10.268 -10.751 6.245 1.00 41.42 H new ATOM 0 HD13 LEU A 11 9.700 -12.098 7.260 1.00 41.42 H new ATOM 0 HD21 LEU A 11 9.957 -14.245 5.067 1.00 73.34 H new ATOM 0 HD22 LEU A 11 8.539 -14.083 6.130 1.00 73.34 H new ATOM 0 HD23 LEU A 11 8.334 -14.057 4.362 1.00 73.34 H new ATOM 194 N PHE A 12 8.044 -8.989 2.780 1.00 45.22 N ATOM 195 CA PHE A 12 8.604 -7.663 2.542 1.00 60.44 C ATOM 196 C PHE A 12 7.535 -6.586 2.699 1.00 44.41 C ATOM 197 O PHE A 12 7.767 -5.417 2.393 1.00 2.21 O ATOM 198 CB PHE A 12 9.217 -7.589 1.142 1.00 71.44 C ATOM 199 CG PHE A 12 10.446 -6.729 1.070 1.00 54.41 C ATOM 200 CD1 PHE A 12 11.552 -7.011 1.854 1.00 65.51 C ATOM 201 CD2 PHE A 12 10.494 -5.637 0.218 1.00 0.11 C ATOM 202 CE1 PHE A 12 12.684 -6.220 1.790 1.00 30.43 C ATOM 203 CE2 PHE A 12 11.623 -4.842 0.150 1.00 61.41 C ATOM 204 CZ PHE A 12 12.720 -5.135 0.936 1.00 32.34 C ATOM 0 H PHE A 12 7.821 -9.511 1.933 1.00 45.22 H new ATOM 0 HA PHE A 12 9.384 -7.487 3.282 1.00 60.44 H new ATOM 0 HB2 PHE A 12 9.468 -8.596 0.811 1.00 71.44 H new ATOM 0 HB3 PHE A 12 8.471 -7.202 0.448 1.00 71.44 H new ATOM 0 HD1 PHE A 12 11.530 -7.859 2.523 1.00 65.51 H new ATOM 0 HD2 PHE A 12 9.639 -5.404 -0.400 1.00 0.11 H new ATOM 0 HE1 PHE A 12 13.540 -6.450 2.407 1.00 30.43 H new ATOM 0 HE2 PHE A 12 11.647 -3.993 -0.517 1.00 61.41 H new ATOM 0 HZ PHE A 12 13.604 -4.517 0.883 1.00 32.34 H new ATOM 214 N GLY A 13 6.362 -6.989 3.178 1.00 44.10 N ATOM 215 CA GLY A 13 5.275 -6.047 3.367 1.00 12.11 C ATOM 216 C GLY A 13 5.710 -4.801 4.114 1.00 72.44 C ATOM 217 O GLY A 13 5.151 -3.722 3.915 1.00 22.33 O ATOM 0 H GLY A 13 6.145 -7.951 3.438 1.00 44.10 H new ATOM 0 HA2 GLY A 13 4.872 -5.762 2.395 1.00 12.11 H new ATOM 0 HA3 GLY A 13 4.469 -6.533 3.916 1.00 12.11 H new ATOM 221 N LYS A 14 6.709 -4.950 4.977 1.00 41.33 N ATOM 222 CA LYS A 14 7.220 -3.829 5.757 1.00 55.41 C ATOM 223 C LYS A 14 7.830 -2.766 4.848 1.00 20.52 C ATOM 224 O LYS A 14 7.696 -1.570 5.099 1.00 51.41 O ATOM 225 CB LYS A 14 8.264 -4.315 6.764 1.00 61.11 C ATOM 226 CG LYS A 14 9.451 -5.012 6.121 1.00 52.32 C ATOM 227 CD LYS A 14 9.944 -6.171 6.970 1.00 23.01 C ATOM 228 CE LYS A 14 11.460 -6.291 6.923 1.00 12.21 C ATOM 229 NZ LYS A 14 12.069 -6.150 8.274 1.00 25.45 N ATOM 0 H LYS A 14 7.181 -5.837 5.154 1.00 41.33 H new ATOM 0 HA LYS A 14 6.384 -3.384 6.297 1.00 55.41 H new ATOM 0 HB2 LYS A 14 8.623 -3.464 7.342 1.00 61.11 H new ATOM 0 HB3 LYS A 14 7.788 -4.999 7.466 1.00 61.11 H new ATOM 0 HG2 LYS A 14 9.168 -5.377 5.134 1.00 52.32 H new ATOM 0 HG3 LYS A 14 10.260 -4.296 5.976 1.00 52.32 H new ATOM 0 HD2 LYS A 14 9.621 -6.031 8.002 1.00 23.01 H new ATOM 0 HD3 LYS A 14 9.493 -7.099 6.618 1.00 23.01 H new ATOM 0 HE2 LYS A 14 11.735 -7.257 6.500 1.00 12.21 H new ATOM 0 HE3 LYS A 14 11.865 -5.526 6.260 1.00 12.21 H new ATOM 0 HZ1 LYS A 14 13.103 -6.238 8.200 1.00 25.45 H new ATOM 0 HZ2 LYS A 14 11.828 -5.218 8.668 1.00 25.45 H new ATOM 0 HZ3 LYS A 14 11.702 -6.896 8.900 1.00 25.45 H new ATOM 243 N GLY A 15 8.500 -3.213 3.790 1.00 24.23 N ATOM 244 CA GLY A 15 9.120 -2.288 2.860 1.00 50.22 C ATOM 245 C GLY A 15 8.249 -2.011 1.651 1.00 54.31 C ATOM 246 O GLY A 15 7.410 -1.111 1.674 1.00 1.24 O ATOM 0 H GLY A 15 8.624 -4.199 3.561 1.00 24.23 H new ATOM 0 HA2 GLY A 15 9.333 -1.350 3.373 1.00 50.22 H new ATOM 0 HA3 GLY A 15 10.076 -2.695 2.530 1.00 50.22 H new ATOM 250 N GLY A 16 8.448 -2.786 0.589 1.00 41.30 N ATOM 251 CA GLY A 16 7.668 -2.602 -0.621 1.00 34.04 C ATOM 252 C GLY A 16 8.528 -2.579 -1.868 1.00 45.31 C ATOM 253 O GLY A 16 9.615 -3.156 -1.891 1.00 64.01 O ATOM 0 H GLY A 16 9.136 -3.538 0.545 1.00 41.30 H new ATOM 0 HA2 GLY A 16 6.936 -3.405 -0.703 1.00 34.04 H new ATOM 0 HA3 GLY A 16 7.110 -1.668 -0.551 1.00 34.04 H new TER 257 GLY A 16