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+ -149:sc= -0.0902 (180deg=-0.658) 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 107:sc= -0.0925 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.986 -2.601 0.555 1.00 21.11 N ATOM 2 CA VAL A 1 3.345 -1.207 0.323 1.00 24.24 C ATOM 3 C VAL A 1 2.348 -0.531 -0.611 1.00 3.44 C ATOM 4 O VAL A 1 1.769 -1.172 -1.486 1.00 71.14 O ATOM 5 CB VAL A 1 4.759 -1.084 -0.276 1.00 72.23 C ATOM 6 CG1 VAL A 1 5.178 0.376 -0.361 1.00 31.50 C ATOM 7 CG2 VAL A 1 5.757 -1.887 0.544 1.00 31.31 C ATOM 0 H1 VAL A 1 3.291 -2.884 1.508 1.00 21.11 H new ATOM 0 H2 VAL A 1 1.955 -2.712 0.474 1.00 21.11 H new ATOM 0 H3 VAL A 1 3.456 -3.203 -0.151 1.00 21.11 H new ATOM 0 HA VAL A 1 3.325 -0.709 1.292 1.00 24.24 H new ATOM 0 HB VAL A 1 4.743 -1.492 -1.287 1.00 72.23 H new ATOM 0 HG11 VAL A 1 6.179 0.443 -0.786 1.00 31.50 H new ATOM 0 HG12 VAL A 1 4.477 0.919 -0.995 1.00 31.50 H new ATOM 0 HG13 VAL A 1 5.178 0.813 0.637 1.00 31.50 H new ATOM 0 HG21 VAL A 1 6.750 -1.789 0.106 1.00 31.31 H new ATOM 0 HG22 VAL A 1 5.773 -1.512 1.567 1.00 31.31 H new ATOM 0 HG23 VAL A 1 5.464 -2.937 0.547 1.00 31.31 H new ATOM 17 N ALA A 2 2.154 0.770 -0.418 1.00 33.24 N ATOM 18 CA ALA A 2 1.228 1.535 -1.244 1.00 64.33 C ATOM 19 C ALA A 2 1.809 1.783 -2.632 1.00 61.14 C ATOM 20 O ALA A 2 2.301 2.873 -2.924 1.00 10.22 O ATOM 21 CB ALA A 2 0.885 2.855 -0.570 1.00 25.32 C ATOM 0 H ALA A 2 2.626 1.316 0.303 1.00 33.24 H new ATOM 0 HA ALA A 2 0.315 0.951 -1.359 1.00 64.33 H new ATOM 0 HB1 ALA A 2 0.193 3.415 -1.198 1.00 25.32 H new ATOM 0 HB2 ALA A 2 0.421 2.660 0.397 1.00 25.32 H new ATOM 0 HB3 ALA A 2 1.795 3.437 -0.425 1.00 25.32 H new ATOM 27 N ARG A 3 1.749 0.765 -3.484 1.00 62.25 N ATOM 28 CA ARG A 3 2.271 0.873 -4.842 1.00 21.45 C ATOM 29 C ARG A 3 1.136 0.883 -5.861 1.00 40.13 C ATOM 30 O ARG A 3 1.248 1.492 -6.924 1.00 44.32 O ATOM 31 CB ARG A 3 3.226 -0.286 -5.137 1.00 52.40 C ATOM 32 CG ARG A 3 4.532 -0.211 -4.363 1.00 33.10 C ATOM 33 CD ARG A 3 5.263 -1.544 -4.374 1.00 71.44 C ATOM 34 NE ARG A 3 6.405 -1.535 -5.285 1.00 54.30 N ATOM 35 CZ ARG A 3 7.342 -2.476 -5.299 1.00 33.12 C ATOM 36 NH1 ARG A 3 7.273 -3.497 -4.456 1.00 32.12 N ATOM 37 NH2 ARG A 3 8.350 -2.397 -6.157 1.00 63.54 N ATOM 0 H ARG A 3 1.344 -0.144 -3.259 1.00 62.25 H new ATOM 0 HA ARG A 3 2.816 1.814 -4.922 1.00 21.45 H new ATOM 0 HB2 ARG A 3 2.727 -1.226 -4.901 1.00 52.40 H new ATOM 0 HB3 ARG A 3 3.446 -0.301 -6.204 1.00 52.40 H new ATOM 0 HG2 ARG A 3 5.170 0.559 -4.797 1.00 33.10 H new ATOM 0 HG3 ARG A 3 4.330 0.086 -3.334 1.00 33.10 H new ATOM 0 HD2 ARG A 3 5.605 -1.778 -3.366 1.00 71.44 H new ATOM 0 HD3 ARG A 3 4.572 -2.334 -4.667 1.00 71.44 H new ATOM 0 HE ARG A 3 6.487 -0.763 -5.947 1.00 54.30 H new ATOM 0 HH11 ARG A 3 6.499 -3.561 -3.795 1.00 32.12 H new ATOM 0 HH12 ARG A 3 7.994 -4.218 -4.469 1.00 32.12 H new ATOM 0 HH21 ARG A 3 8.406 -1.613 -6.807 1.00 63.54 H new ATOM 0 HH22 ARG A 3 9.069 -3.120 -6.167 1.00 63.54 H new ATOM 51 N GLY A 4 0.042 0.203 -5.529 1.00 45.53 N ATOM 52 CA GLY A 4 -1.097 0.147 -6.426 1.00 62.15 C ATOM 53 C GLY A 4 -1.910 1.426 -6.412 1.00 72.20 C ATOM 54 O GLY A 4 -2.834 1.573 -5.612 1.00 21.44 O ATOM 0 H GLY A 4 -0.075 -0.310 -4.655 1.00 45.53 H new ATOM 0 HA2 GLY A 4 -0.748 -0.047 -7.440 1.00 62.15 H new ATOM 0 HA3 GLY A 4 -1.737 -0.689 -6.144 1.00 62.15 H new ATOM 58 N TRP A 5 -1.566 2.354 -7.298 1.00 32.43 N ATOM 59 CA TRP A 5 -2.271 3.628 -7.382 1.00 62.12 C ATOM 60 C TRP A 5 -3.062 3.727 -8.682 1.00 2.42 C ATOM 61 O TRP A 5 -3.576 4.791 -9.028 1.00 2.42 O ATOM 62 CB TRP A 5 -1.280 4.789 -7.283 1.00 54.33 C ATOM 63 CG TRP A 5 -1.066 5.269 -5.880 1.00 3.03 C ATOM 64 CD1 TRP A 5 -0.271 4.694 -4.929 1.00 73.34 C ATOM 65 CD2 TRP A 5 -1.655 6.422 -5.268 1.00 74.44 C ATOM 66 NE1 TRP A 5 -0.332 5.419 -3.764 1.00 44.31 N ATOM 67 CE2 TRP A 5 -1.173 6.485 -3.946 1.00 71.34 C ATOM 68 CE3 TRP A 5 -2.542 7.408 -5.710 1.00 21.35 C ATOM 69 CZ2 TRP A 5 -1.550 7.494 -3.064 1.00 61.22 C ATOM 70 CZ3 TRP A 5 -2.915 8.408 -4.833 1.00 11.43 C ATOM 71 CH2 TRP A 5 -2.419 8.446 -3.523 1.00 12.03 C ATOM 0 H TRP A 5 -0.804 2.248 -7.968 1.00 32.43 H new ATOM 0 HA TRP A 5 -2.971 3.685 -6.548 1.00 62.12 H new ATOM 0 HB2 TRP A 5 -0.323 4.478 -7.703 1.00 54.33 H new ATOM 0 HB3 TRP A 5 -1.641 5.618 -7.892 1.00 54.33 H new ATOM 0 HD1 TRP A 5 0.319 3.801 -5.072 1.00 73.34 H new ATOM 0 HE1 TRP A 5 0.168 5.199 -2.903 1.00 44.31 H new ATOM 0 HE3 TRP A 5 -2.928 7.388 -6.718 1.00 21.35 H new ATOM 0 HZ2 TRP A 5 -1.170 7.524 -2.053 1.00 61.22 H new ATOM 0 HZ3 TRP A 5 -3.601 9.174 -5.163 1.00 11.43 H new ATOM 0 HH2 TRP A 5 -2.729 9.242 -2.863 1.00 12.03 H new ATOM 82 N LYS A 6 -3.156 2.613 -9.399 1.00 34.33 N ATOM 83 CA LYS A 6 -3.886 2.573 -10.660 1.00 54.42 C ATOM 84 C LYS A 6 -5.093 1.645 -10.562 1.00 41.30 C ATOM 85 O LYS A 6 -5.617 1.184 -11.576 1.00 12.20 O ATOM 86 CB LYS A 6 -2.965 2.112 -11.792 1.00 34.10 C ATOM 87 CG LYS A 6 -2.273 0.789 -11.512 1.00 10.43 C ATOM 88 CD LYS A 6 -2.722 -0.291 -12.481 1.00 31.53 C ATOM 89 CE LYS A 6 -2.066 -0.126 -13.843 1.00 21.51 C ATOM 90 NZ LYS A 6 -1.663 -1.436 -14.427 1.00 13.11 N ATOM 0 H LYS A 6 -2.735 1.724 -9.128 1.00 34.33 H new ATOM 0 HA LYS A 6 -4.242 3.580 -10.877 1.00 54.42 H new ATOM 0 HB2 LYS A 6 -3.547 2.021 -12.709 1.00 34.10 H new ATOM 0 HB3 LYS A 6 -2.209 2.877 -11.969 1.00 34.10 H new ATOM 0 HG2 LYS A 6 -1.193 0.919 -11.586 1.00 10.43 H new ATOM 0 HG3 LYS A 6 -2.487 0.474 -10.491 1.00 10.43 H new ATOM 0 HD2 LYS A 6 -2.476 -1.272 -12.074 1.00 31.53 H new ATOM 0 HD3 LYS A 6 -3.806 -0.255 -12.591 1.00 31.53 H new ATOM 0 HE2 LYS A 6 -2.757 0.376 -14.520 1.00 21.51 H new ATOM 0 HE3 LYS A 6 -1.189 0.515 -13.749 1.00 21.51 H new ATOM 0 HZ1 LYS A 6 -1.220 -1.281 -15.355 1.00 13.11 H new ATOM 0 HZ2 LYS A 6 -0.984 -1.905 -13.793 1.00 13.11 H new ATOM 0 HZ3 LYS A 6 -2.503 -2.038 -14.541 1.00 13.11 H new ATOM 104 N ARG A 7 -5.529 1.377 -9.336 1.00 21.24 N ATOM 105 CA ARG A 7 -6.674 0.504 -9.106 1.00 1.12 C ATOM 106 C ARG A 7 -7.783 1.246 -8.365 1.00 24.43 C ATOM 107 O ARG A 7 -8.778 1.655 -8.963 1.00 0.14 O ATOM 108 CB ARG A 7 -6.249 -0.730 -8.308 1.00 34.12 C ATOM 109 CG ARG A 7 -5.270 -1.627 -9.048 1.00 1.53 C ATOM 110 CD ARG A 7 -5.828 -2.073 -10.390 1.00 20.22 C ATOM 111 NE ARG A 7 -4.964 -3.052 -11.043 1.00 62.54 N ATOM 112 CZ ARG A 7 -5.363 -3.836 -12.039 1.00 62.01 C ATOM 113 NH1 ARG A 7 -6.606 -3.755 -12.494 1.00 23.14 N ATOM 114 NH2 ARG A 7 -4.518 -4.703 -12.583 1.00 4.44 N ATOM 0 H ARG A 7 -5.107 1.752 -8.486 1.00 21.24 H new ATOM 0 HA ARG A 7 -7.058 0.186 -10.075 1.00 1.12 H new ATOM 0 HB2 ARG A 7 -5.796 -0.408 -7.371 1.00 34.12 H new ATOM 0 HB3 ARG A 7 -7.136 -1.309 -8.051 1.00 34.12 H new ATOM 0 HG2 ARG A 7 -4.332 -1.094 -9.202 1.00 1.53 H new ATOM 0 HG3 ARG A 7 -5.044 -2.502 -8.438 1.00 1.53 H new ATOM 0 HD2 ARG A 7 -6.819 -2.503 -10.246 1.00 20.22 H new ATOM 0 HD3 ARG A 7 -5.948 -1.206 -11.039 1.00 20.22 H new ATOM 0 HE ARG A 7 -4.001 -3.139 -10.717 1.00 62.54 H new ATOM 0 HH11 ARG A 7 -7.259 -3.090 -12.079 1.00 23.14 H new ATOM 0 HH12 ARG A 7 -6.910 -4.358 -13.259 1.00 23.14 H new ATOM 0 HH21 ARG A 7 -3.561 -4.768 -12.237 1.00 4.44 H new ATOM 0 HH22 ARG A 7 -4.826 -5.304 -13.347 1.00 4.44 H new ATOM 128 N LYS A 8 -7.604 1.414 -7.059 1.00 0.40 N ATOM 129 CA LYS A 8 -8.588 2.107 -6.235 1.00 24.21 C ATOM 130 C LYS A 8 -8.137 3.532 -5.932 1.00 2.13 C ATOM 131 O LYS A 8 -8.723 4.213 -5.089 1.00 72.41 O ATOM 132 CB LYS A 8 -8.816 1.344 -4.928 1.00 30.00 C ATOM 133 CG LYS A 8 -8.983 -0.154 -5.119 1.00 53.51 C ATOM 134 CD LYS A 8 -7.699 -0.903 -4.807 1.00 4.52 C ATOM 135 CE LYS A 8 -7.858 -2.399 -5.029 1.00 44.31 C ATOM 136 NZ LYS A 8 -6.543 -3.077 -5.201 1.00 40.32 N ATOM 0 H LYS A 8 -6.787 1.080 -6.548 1.00 0.40 H new ATOM 0 HA LYS A 8 -9.524 2.152 -6.791 1.00 24.21 H new ATOM 0 HB2 LYS A 8 -7.974 1.525 -4.260 1.00 30.00 H new ATOM 0 HB3 LYS A 8 -9.704 1.740 -4.436 1.00 30.00 H new ATOM 0 HG2 LYS A 8 -9.783 -0.517 -4.474 1.00 53.51 H new ATOM 0 HG3 LYS A 8 -9.284 -0.359 -6.146 1.00 53.51 H new ATOM 0 HD2 LYS A 8 -6.894 -0.524 -5.436 1.00 4.52 H new ATOM 0 HD3 LYS A 8 -7.410 -0.716 -3.773 1.00 4.52 H new ATOM 0 HE2 LYS A 8 -8.385 -2.838 -4.182 1.00 44.31 H new ATOM 0 HE3 LYS A 8 -8.474 -2.572 -5.912 1.00 44.31 H new ATOM 0 HZ1 LYS A 8 -6.694 -4.095 -5.350 1.00 40.32 H new ATOM 0 HZ2 LYS A 8 -6.051 -2.676 -6.025 1.00 40.32 H new ATOM 0 HZ3 LYS A 8 -5.965 -2.934 -4.349 1.00 40.32 H new ATOM 150 N CYS A 9 -7.094 3.978 -6.624 1.00 33.32 N ATOM 151 CA CYS A 9 -6.566 5.323 -6.429 1.00 4.13 C ATOM 152 C CYS A 9 -6.617 6.121 -7.728 1.00 1.05 C ATOM 153 O CYS A 9 -5.626 6.245 -8.448 1.00 75.03 O ATOM 154 CB CYS A 9 -5.128 5.258 -5.912 1.00 44.51 C ATOM 155 SG CYS A 9 -4.881 4.084 -4.560 1.00 31.22 S ATOM 0 H CYS A 9 -6.598 3.428 -7.325 1.00 33.32 H new ATOM 0 HA CYS A 9 -7.188 5.828 -5.690 1.00 4.13 H new ATOM 0 HB2 CYS A 9 -4.469 4.989 -6.737 1.00 44.51 H new ATOM 0 HB3 CYS A 9 -4.829 6.251 -5.576 1.00 44.51 H new ATOM 0 HG CYS A 9 -4.226 3.050 -4.998 1.00 31.22 H new ATOM 161 N PRO A 10 -7.799 6.675 -8.036 1.00 31.41 N ATOM 162 CA PRO A 10 -8.009 7.469 -9.250 1.00 5.22 C ATOM 163 C PRO A 10 -7.284 8.810 -9.197 1.00 62.23 C ATOM 164 O PRO A 10 -7.241 9.543 -10.186 1.00 42.11 O ATOM 165 CB PRO A 10 -9.524 7.682 -9.278 1.00 32.53 C ATOM 166 CG PRO A 10 -9.949 7.570 -7.854 1.00 5.30 C ATOM 167 CD PRO A 10 -9.022 6.568 -7.223 1.00 32.21 C ATOM 0 HA PRO A 10 -7.619 6.969 -10.136 1.00 5.22 H new ATOM 0 HB2 PRO A 10 -9.779 8.658 -9.692 1.00 32.53 H new ATOM 0 HB3 PRO A 10 -10.018 6.934 -9.898 1.00 32.53 H new ATOM 0 HG2 PRO A 10 -9.883 8.534 -7.350 1.00 5.30 H new ATOM 0 HG3 PRO A 10 -10.986 7.242 -7.781 1.00 5.30 H new ATOM 0 HD2 PRO A 10 -8.830 6.802 -6.176 1.00 32.21 H new ATOM 0 HD3 PRO A 10 -9.438 5.561 -7.254 1.00 32.21 H new ATOM 175 N LEU A 11 -6.715 9.124 -8.039 1.00 1.51 N ATOM 176 CA LEU A 11 -5.991 10.378 -7.858 1.00 24.34 C ATOM 177 C LEU A 11 -4.793 10.456 -8.799 1.00 71.32 C ATOM 178 O LEU A 11 -4.544 11.489 -9.420 1.00 13.42 O ATOM 179 CB LEU A 11 -5.523 10.514 -6.407 1.00 54.55 C ATOM 180 CG LEU A 11 -6.448 11.298 -5.475 1.00 52.14 C ATOM 181 CD1 LEU A 11 -6.306 10.805 -4.044 1.00 32.31 C ATOM 182 CD2 LEU A 11 -6.152 12.788 -5.560 1.00 11.44 C ATOM 0 H LEU A 11 -6.741 8.528 -7.211 1.00 1.51 H new ATOM 0 HA LEU A 11 -6.669 11.198 -8.094 1.00 24.34 H new ATOM 0 HB2 LEU A 11 -5.387 9.514 -5.995 1.00 54.55 H new ATOM 0 HB3 LEU A 11 -4.545 10.995 -6.405 1.00 54.55 H new ATOM 0 HG LEU A 11 -7.477 11.134 -5.793 1.00 52.14 H new ATOM 0 HD11 LEU A 11 -6.972 11.374 -3.395 1.00 32.31 H new ATOM 0 HD12 LEU A 11 -6.569 9.748 -3.996 1.00 32.31 H new ATOM 0 HD13 LEU A 11 -5.276 10.938 -3.714 1.00 32.31 H new ATOM 0 HD21 LEU A 11 -6.819 13.330 -4.890 1.00 11.44 H new ATOM 0 HD22 LEU A 11 -5.118 12.971 -5.268 1.00 11.44 H new ATOM 0 HD23 LEU A 11 -6.306 13.132 -6.583 1.00 11.44 H new ATOM 194 N PHE A 12 -4.055 9.355 -8.902 1.00 54.12 N ATOM 195 CA PHE A 12 -2.884 9.298 -9.769 1.00 53.13 C ATOM 196 C PHE A 12 -3.296 9.145 -11.230 1.00 74.44 C ATOM 197 O PHE A 12 -3.549 8.037 -11.703 1.00 25.03 O ATOM 198 CB PHE A 12 -1.976 8.137 -9.359 1.00 42.32 C ATOM 199 CG PHE A 12 -0.699 8.578 -8.702 1.00 13.40 C ATOM 200 CD1 PHE A 12 -0.727 9.310 -7.526 1.00 12.51 C ATOM 201 CD2 PHE A 12 0.528 8.260 -9.260 1.00 5.43 C ATOM 202 CE1 PHE A 12 0.446 9.718 -6.920 1.00 11.24 C ATOM 203 CE2 PHE A 12 1.705 8.665 -8.658 1.00 1.13 C ATOM 204 CZ PHE A 12 1.664 9.394 -7.485 1.00 55.14 C ATOM 0 H PHE A 12 -4.247 8.491 -8.396 1.00 54.12 H new ATOM 0 HA PHE A 12 -2.336 10.234 -9.661 1.00 53.13 H new ATOM 0 HB2 PHE A 12 -2.520 7.484 -8.676 1.00 42.32 H new ATOM 0 HB3 PHE A 12 -1.735 7.545 -10.242 1.00 42.32 H new ATOM 0 HD1 PHE A 12 -1.676 9.565 -7.078 1.00 12.51 H new ATOM 0 HD2 PHE A 12 0.566 7.689 -10.176 1.00 5.43 H new ATOM 0 HE1 PHE A 12 0.410 10.290 -6.005 1.00 11.24 H new ATOM 0 HE2 PHE A 12 2.655 8.412 -9.104 1.00 1.13 H new ATOM 0 HZ PHE A 12 2.582 9.710 -7.011 1.00 55.14 H new ATOM 214 N GLY A 13 -3.363 10.266 -11.941 1.00 51.34 N ATOM 215 CA GLY A 13 -3.746 10.236 -13.341 1.00 63.30 C ATOM 216 C GLY A 13 -2.556 10.061 -14.264 1.00 22.54 C ATOM 217 O GLY A 13 -2.001 8.967 -14.373 1.00 61.13 O ATOM 0 H GLY A 13 -3.159 11.195 -11.573 1.00 51.34 H new ATOM 0 HA2 GLY A 13 -4.451 9.421 -13.504 1.00 63.30 H new ATOM 0 HA3 GLY A 13 -4.264 11.161 -13.593 1.00 63.30 H new ATOM 221 N LYS A 14 -2.163 11.140 -14.931 1.00 4.10 N ATOM 222 CA LYS A 14 -1.031 11.102 -15.850 1.00 12.32 C ATOM 223 C LYS A 14 0.062 12.070 -15.407 1.00 70.50 C ATOM 224 O LYS A 14 0.869 12.522 -16.217 1.00 45.14 O ATOM 225 CB LYS A 14 -1.488 11.448 -17.269 1.00 34.31 C ATOM 226 CG LYS A 14 -2.771 10.747 -17.682 1.00 62.43 C ATOM 227 CD LYS A 14 -3.958 11.695 -17.657 1.00 22.21 C ATOM 228 CE LYS A 14 -4.022 12.541 -18.919 1.00 74.12 C ATOM 229 NZ LYS A 14 -4.689 11.818 -20.038 1.00 0.43 N ATOM 0 H LYS A 14 -2.612 12.053 -14.853 1.00 4.10 H new ATOM 0 HA LYS A 14 -0.623 10.091 -15.842 1.00 12.32 H new ATOM 0 HB2 LYS A 14 -1.633 12.526 -17.343 1.00 34.31 H new ATOM 0 HB3 LYS A 14 -0.697 11.184 -17.971 1.00 34.31 H new ATOM 0 HG2 LYS A 14 -2.655 10.335 -18.684 1.00 62.43 H new ATOM 0 HG3 LYS A 14 -2.960 9.908 -17.012 1.00 62.43 H new ATOM 0 HD2 LYS A 14 -4.880 11.123 -17.554 1.00 22.21 H new ATOM 0 HD3 LYS A 14 -3.887 12.345 -16.785 1.00 22.21 H new ATOM 0 HE2 LYS A 14 -4.562 13.465 -18.710 1.00 74.12 H new ATOM 0 HE3 LYS A 14 -3.013 12.823 -19.219 1.00 74.12 H new ATOM 0 HZ1 LYS A 14 -4.713 12.428 -20.880 1.00 0.43 H new ATOM 0 HZ2 LYS A 14 -4.160 10.949 -20.255 1.00 0.43 H new ATOM 0 HZ3 LYS A 14 -5.661 11.571 -19.762 1.00 0.43 H new ATOM 243 N GLY A 15 0.082 12.381 -14.115 1.00 3.44 N ATOM 244 CA GLY A 15 1.081 13.292 -13.587 1.00 25.12 C ATOM 245 C GLY A 15 2.154 12.577 -12.789 1.00 61.25 C ATOM 246 O GLY A 15 2.610 13.076 -11.761 1.00 75.43 O ATOM 0 H GLY A 15 -0.575 12.019 -13.424 1.00 3.44 H new ATOM 0 HA2 GLY A 15 1.546 13.834 -14.411 1.00 25.12 H new ATOM 0 HA3 GLY A 15 0.594 14.033 -12.953 1.00 25.12 H new ATOM 250 N GLY A 16 2.558 11.402 -13.264 1.00 1.20 N ATOM 251 CA GLY A 16 3.579 10.635 -12.575 1.00 3.31 C ATOM 252 C GLY A 16 3.175 10.271 -11.160 1.00 71.32 C ATOM 253 O GLY A 16 2.140 10.720 -10.668 1.00 51.12 O ATOM 0 H GLY A 16 2.196 10.968 -14.113 1.00 1.20 H new ATOM 0 HA2 GLY A 16 3.785 9.724 -13.136 1.00 3.31 H new ATOM 0 HA3 GLY A 16 4.505 11.210 -12.549 1.00 3.31 H new TER 257 GLY A 16