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+ -154:sc= 0.644 (180deg=-0.0557) 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 -57:sc= 0.0385 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.224 -0.341 0.546 1.00 42.24 N ATOM 2 CA VAL A 1 2.005 -0.539 -0.670 1.00 30.14 C ATOM 3 C VAL A 1 3.053 0.556 -0.835 1.00 14.14 C ATOM 4 O VAL A 1 4.226 0.275 -1.079 1.00 14.44 O ATOM 5 CB VAL A 1 1.103 -0.564 -1.918 1.00 63.12 C ATOM 6 CG1 VAL A 1 1.934 -0.785 -3.173 1.00 4.12 C ATOM 7 CG2 VAL A 1 0.034 -1.637 -1.781 1.00 61.42 C ATOM 0 H1 VAL A 1 0.854 -1.256 0.874 1.00 42.24 H new ATOM 0 H2 VAL A 1 1.829 0.072 1.284 1.00 42.24 H new ATOM 0 H3 VAL A 1 0.431 0.302 0.348 1.00 42.24 H new ATOM 0 HA VAL A 1 2.504 -1.503 -0.572 1.00 30.14 H new ATOM 0 HB VAL A 1 0.606 0.402 -2.005 1.00 63.12 H new ATOM 0 HG11 VAL A 1 1.280 -0.800 -4.045 1.00 4.12 H new ATOM 0 HG12 VAL A 1 2.658 0.023 -3.277 1.00 4.12 H new ATOM 0 HG13 VAL A 1 2.460 -1.737 -3.098 1.00 4.12 H new ATOM 0 HG21 VAL A 1 -0.594 -1.641 -2.672 1.00 61.42 H new ATOM 0 HG22 VAL A 1 0.509 -2.612 -1.668 1.00 61.42 H new ATOM 0 HG23 VAL A 1 -0.580 -1.429 -0.905 1.00 61.42 H new ATOM 17 N ALA A 2 2.621 1.806 -0.699 1.00 74.33 N ATOM 18 CA ALA A 2 3.522 2.944 -0.831 1.00 33.12 C ATOM 19 C ALA A 2 3.546 3.775 0.447 1.00 2.14 C ATOM 20 O ALA A 2 4.003 3.311 1.492 1.00 11.02 O ATOM 21 CB ALA A 2 3.113 3.806 -2.016 1.00 2.32 C ATOM 0 H ALA A 2 1.653 2.056 -0.498 1.00 74.33 H new ATOM 0 HA ALA A 2 4.528 2.562 -1.004 1.00 33.12 H new ATOM 0 HB1 ALA A 2 3.794 4.652 -2.103 1.00 2.32 H new ATOM 0 HB2 ALA A 2 3.154 3.212 -2.929 1.00 2.32 H new ATOM 0 HB3 ALA A 2 2.097 4.172 -1.866 1.00 2.32 H new ATOM 27 N ARG A 3 3.053 5.006 0.357 1.00 71.11 N ATOM 28 CA ARG A 3 3.020 5.902 1.506 1.00 4.41 C ATOM 29 C ARG A 3 1.594 6.359 1.799 1.00 43.41 C ATOM 30 O ARG A 3 1.232 6.598 2.950 1.00 31.31 O ATOM 31 CB ARG A 3 3.916 7.118 1.257 1.00 32.55 C ATOM 32 CG ARG A 3 3.545 7.902 0.010 1.00 41.14 C ATOM 33 CD ARG A 3 4.775 8.487 -0.667 1.00 1.14 C ATOM 34 NE ARG A 3 4.736 9.946 -0.707 1.00 13.41 N ATOM 35 CZ ARG A 3 5.451 10.678 -1.554 1.00 72.23 C ATOM 36 NH1 ARG A 3 6.256 10.089 -2.427 1.00 62.34 N ATOM 37 NH2 ARG A 3 5.361 12.001 -1.530 1.00 13.41 N ATOM 0 H ARG A 3 2.671 5.405 -0.500 1.00 71.11 H new ATOM 0 HA ARG A 3 3.393 5.355 2.372 1.00 4.41 H new ATOM 0 HB2 ARG A 3 3.864 7.780 2.121 1.00 32.55 H new ATOM 0 HB3 ARG A 3 4.951 6.785 1.172 1.00 32.55 H new ATOM 0 HG2 ARG A 3 3.020 7.250 -0.688 1.00 41.14 H new ATOM 0 HG3 ARG A 3 2.858 8.705 0.275 1.00 41.14 H new ATOM 0 HD2 ARG A 3 5.670 8.163 -0.136 1.00 1.14 H new ATOM 0 HD3 ARG A 3 4.849 8.098 -1.683 1.00 1.14 H new ATOM 0 HE ARG A 3 4.126 10.430 -0.048 1.00 13.41 H new ATOM 0 HH11 ARG A 3 6.327 9.072 -2.449 1.00 62.34 H new ATOM 0 HH12 ARG A 3 6.804 10.653 -3.076 1.00 62.34 H new ATOM 0 HH21 ARG A 3 4.742 12.458 -0.860 1.00 13.41 H new ATOM 0 HH22 ARG A 3 5.911 12.561 -2.181 1.00 13.41 H new ATOM 51 N GLY A 4 0.789 6.480 0.748 1.00 61.14 N ATOM 52 CA GLY A 4 -0.587 6.909 0.913 1.00 75.43 C ATOM 53 C GLY A 4 -1.439 5.868 1.612 1.00 21.33 C ATOM 54 O GLY A 4 -2.589 6.131 1.962 1.00 34.41 O ATOM 0 H GLY A 4 1.066 6.288 -0.215 1.00 61.14 H new ATOM 0 HA2 GLY A 4 -0.609 7.836 1.486 1.00 75.43 H new ATOM 0 HA3 GLY A 4 -1.016 7.128 -0.065 1.00 75.43 H new ATOM 58 N TRP A 5 -0.874 4.683 1.815 1.00 1.11 N ATOM 59 CA TRP A 5 -1.590 3.598 2.476 1.00 32.01 C ATOM 60 C TRP A 5 -1.625 3.809 3.986 1.00 62.33 C ATOM 61 O TRP A 5 -1.500 2.858 4.759 1.00 54.44 O ATOM 62 CB TRP A 5 -0.935 2.255 2.151 1.00 31.41 C ATOM 63 CG TRP A 5 -1.380 1.678 0.841 1.00 40.30 C ATOM 64 CD1 TRP A 5 -2.131 0.553 0.653 1.00 24.13 C ATOM 65 CD2 TRP A 5 -1.100 2.198 -0.463 1.00 40.42 C ATOM 66 NE1 TRP A 5 -2.334 0.342 -0.689 1.00 51.12 N ATOM 67 CE2 TRP A 5 -1.713 1.338 -1.395 1.00 42.02 C ATOM 68 CE3 TRP A 5 -0.393 3.308 -0.934 1.00 72.15 C ATOM 69 CZ2 TRP A 5 -1.638 1.554 -2.769 1.00 23.04 C ATOM 70 CZ3 TRP A 5 -0.319 3.521 -2.298 1.00 33.32 C ATOM 71 CH2 TRP A 5 -0.939 2.648 -3.202 1.00 71.10 C ATOM 0 H TRP A 5 0.077 4.449 1.531 1.00 1.11 H new ATOM 0 HA TRP A 5 -2.615 3.593 2.105 1.00 32.01 H new ATOM 0 HB2 TRP A 5 0.148 2.381 2.135 1.00 31.41 H new ATOM 0 HB3 TRP A 5 -1.161 1.546 2.948 1.00 31.41 H new ATOM 0 HD1 TRP A 5 -2.510 -0.078 1.443 1.00 24.13 H new ATOM 0 HE1 TRP A 5 -2.862 -0.431 -1.094 1.00 51.12 H new ATOM 0 HE3 TRP A 5 0.087 3.987 -0.245 1.00 72.15 H new ATOM 0 HZ2 TRP A 5 -2.114 0.882 -3.468 1.00 23.04 H new ATOM 0 HZ3 TRP A 5 0.226 4.375 -2.673 1.00 33.32 H new ATOM 0 HH2 TRP A 5 -0.864 2.842 -4.262 1.00 71.10 H new ATOM 82 N LYS A 6 -1.795 5.060 4.400 1.00 22.44 N ATOM 83 CA LYS A 6 -1.847 5.396 5.818 1.00 34.43 C ATOM 84 C LYS A 6 -3.144 6.125 6.157 1.00 45.12 C ATOM 85 O LYS A 6 -4.091 5.524 6.664 1.00 3.11 O ATOM 86 CB LYS A 6 -0.646 6.262 6.203 1.00 14.40 C ATOM 87 CG LYS A 6 0.541 5.465 6.714 1.00 70.45 C ATOM 88 CD LYS A 6 1.618 5.326 5.651 1.00 71.34 C ATOM 89 CE LYS A 6 2.666 4.299 6.050 1.00 24.14 C ATOM 90 NZ LYS A 6 3.355 3.719 4.864 1.00 22.23 N ATOM 0 H LYS A 6 -1.899 5.858 3.774 1.00 22.44 H new ATOM 0 HA LYS A 6 -1.814 4.467 6.387 1.00 34.43 H new ATOM 0 HB2 LYS A 6 -0.335 6.844 5.335 1.00 14.40 H new ATOM 0 HB3 LYS A 6 -0.953 6.973 6.970 1.00 14.40 H new ATOM 0 HG2 LYS A 6 0.958 5.955 7.594 1.00 70.45 H new ATOM 0 HG3 LYS A 6 0.208 4.476 7.028 1.00 70.45 H new ATOM 0 HD2 LYS A 6 1.162 5.033 4.705 1.00 71.34 H new ATOM 0 HD3 LYS A 6 2.097 6.292 5.488 1.00 71.34 H new ATOM 0 HE2 LYS A 6 3.402 4.766 6.705 1.00 24.14 H new ATOM 0 HE3 LYS A 6 2.193 3.500 6.621 1.00 24.14 H new ATOM 0 HZ1 LYS A 6 4.061 3.024 5.179 1.00 22.23 H new ATOM 0 HZ2 LYS A 6 2.657 3.251 4.252 1.00 22.23 H new ATOM 0 HZ3 LYS A 6 3.828 4.477 4.332 1.00 22.23 H new ATOM 104 N ARG A 7 -3.179 7.423 5.872 1.00 62.45 N ATOM 105 CA ARG A 7 -4.359 8.233 6.146 1.00 51.33 C ATOM 106 C ARG A 7 -5.298 8.251 4.943 1.00 61.11 C ATOM 107 O ARG A 7 -6.336 7.589 4.942 1.00 62.53 O ATOM 108 CB ARG A 7 -3.950 9.662 6.508 1.00 43.25 C ATOM 109 CG ARG A 7 -4.077 9.975 7.989 1.00 1.44 C ATOM 110 CD ARG A 7 -2.917 9.395 8.783 1.00 44.30 C ATOM 111 NE ARG A 7 -2.651 10.157 10.000 1.00 3.31 N ATOM 112 CZ ARG A 7 -1.625 9.916 10.809 1.00 42.13 C ATOM 113 NH1 ARG A 7 -0.773 8.939 10.531 1.00 44.24 N ATOM 114 NH2 ARG A 7 -1.449 10.653 11.898 1.00 54.30 N ATOM 0 H ARG A 7 -2.404 7.935 5.452 1.00 62.45 H new ATOM 0 HA ARG A 7 -4.886 7.788 6.990 1.00 51.33 H new ATOM 0 HB2 ARG A 7 -2.918 9.825 6.198 1.00 43.25 H new ATOM 0 HB3 ARG A 7 -4.567 10.361 5.943 1.00 43.25 H new ATOM 0 HG2 ARG A 7 -4.113 11.055 8.132 1.00 1.44 H new ATOM 0 HG3 ARG A 7 -5.016 9.572 8.368 1.00 1.44 H new ATOM 0 HD2 ARG A 7 -3.138 8.360 9.044 1.00 44.30 H new ATOM 0 HD3 ARG A 7 -2.022 9.382 8.161 1.00 44.30 H new ATOM 0 HE ARG A 7 -3.288 10.916 10.242 1.00 3.31 H new ATOM 0 HH11 ARG A 7 -0.904 8.370 9.694 1.00 44.24 H new ATOM 0 HH12 ARG A 7 0.014 8.756 11.154 1.00 44.24 H new ATOM 0 HH21 ARG A 7 -2.102 11.406 12.115 1.00 54.30 H new ATOM 0 HH22 ARG A 7 -0.661 10.467 12.518 1.00 54.30 H new ATOM 128 N LYS A 8 -4.927 9.014 3.920 1.00 23.33 N ATOM 129 CA LYS A 8 -5.734 9.118 2.710 1.00 2.25 C ATOM 130 C LYS A 8 -5.572 7.876 1.840 1.00 53.33 C ATOM 131 O LYS A 8 -5.326 7.978 0.637 1.00 32.42 O ATOM 132 CB LYS A 8 -5.340 10.366 1.916 1.00 31.32 C ATOM 133 CG LYS A 8 -3.910 10.335 1.405 1.00 12.11 C ATOM 134 CD LYS A 8 -2.953 10.992 2.386 1.00 53.34 C ATOM 135 CE LYS A 8 -1.806 11.684 1.666 1.00 65.41 C ATOM 136 NZ LYS A 8 -2.208 13.012 1.127 1.00 14.34 N ATOM 0 H LYS A 8 -4.072 9.570 3.905 1.00 23.33 H new ATOM 0 HA LYS A 8 -6.780 9.198 3.006 1.00 2.25 H new ATOM 0 HB2 LYS A 8 -6.017 10.477 1.069 1.00 31.32 H new ATOM 0 HB3 LYS A 8 -5.473 11.245 2.547 1.00 31.32 H new ATOM 0 HG2 LYS A 8 -3.606 9.302 1.235 1.00 12.11 H new ATOM 0 HG3 LYS A 8 -3.855 10.846 0.444 1.00 12.11 H new ATOM 0 HD2 LYS A 8 -3.494 11.718 2.993 1.00 53.34 H new ATOM 0 HD3 LYS A 8 -2.555 10.240 3.067 1.00 53.34 H new ATOM 0 HE2 LYS A 8 -0.969 11.810 2.353 1.00 65.41 H new ATOM 0 HE3 LYS A 8 -1.456 11.052 0.850 1.00 65.41 H new ATOM 0 HZ1 LYS A 8 -1.398 13.450 0.644 1.00 14.34 H new ATOM 0 HZ2 LYS A 8 -2.989 12.890 0.452 1.00 14.34 H new ATOM 0 HZ3 LYS A 8 -2.518 13.624 1.908 1.00 14.34 H new ATOM 150 N CYS A 9 -5.713 6.707 2.453 1.00 35.25 N ATOM 151 CA CYS A 9 -5.584 5.445 1.733 1.00 22.14 C ATOM 152 C CYS A 9 -6.215 5.542 0.349 1.00 74.35 C ATOM 153 O CYS A 9 -7.433 5.459 0.187 1.00 32.44 O ATOM 154 CB CYS A 9 -6.236 4.312 2.527 1.00 72.33 C ATOM 155 SG CYS A 9 -7.795 4.769 3.321 1.00 61.11 S ATOM 0 H CYS A 9 -5.917 6.606 3.447 1.00 35.25 H new ATOM 0 HA CYS A 9 -4.522 5.230 1.613 1.00 22.14 H new ATOM 0 HB2 CYS A 9 -6.414 3.470 1.858 1.00 72.33 H new ATOM 0 HB3 CYS A 9 -5.538 3.970 3.291 1.00 72.33 H new ATOM 0 HG CYS A 9 -7.599 5.782 4.112 1.00 61.11 H new ATOM 161 N PRO A 10 -5.370 5.723 -0.676 1.00 45.44 N ATOM 162 CA PRO A 10 -5.822 5.837 -2.066 1.00 35.10 C ATOM 163 C PRO A 10 -6.355 4.516 -2.612 1.00 0.42 C ATOM 164 O PRO A 10 -7.303 4.495 -3.398 1.00 60.10 O ATOM 165 CB PRO A 10 -4.557 6.255 -2.819 1.00 2.14 C ATOM 166 CG PRO A 10 -3.434 5.746 -1.983 1.00 25.11 C ATOM 167 CD PRO A 10 -3.906 5.831 -0.558 1.00 3.52 C ATOM 0 HA PRO A 10 -6.647 6.542 -2.169 1.00 35.10 H new ATOM 0 HB2 PRO A 10 -4.532 5.825 -3.820 1.00 2.14 H new ATOM 0 HB3 PRO A 10 -4.505 7.337 -2.936 1.00 2.14 H new ATOM 0 HG2 PRO A 10 -3.183 4.720 -2.250 1.00 25.11 H new ATOM 0 HG3 PRO A 10 -2.535 6.343 -2.132 1.00 25.11 H new ATOM 0 HD2 PRO A 10 -3.492 5.028 0.051 1.00 3.52 H new ATOM 0 HD3 PRO A 10 -3.609 6.770 -0.092 1.00 3.52 H new ATOM 175 N LEU A 11 -5.740 3.417 -2.190 1.00 75.34 N ATOM 176 CA LEU A 11 -6.153 2.091 -2.637 1.00 34.32 C ATOM 177 C LEU A 11 -6.509 1.202 -1.449 1.00 13.51 C ATOM 178 O LEU A 11 -7.426 0.384 -1.525 1.00 21.11 O ATOM 179 CB LEU A 11 -5.041 1.439 -3.460 1.00 73.14 C ATOM 180 CG LEU A 11 -5.238 -0.038 -3.804 1.00 53.14 C ATOM 181 CD1 LEU A 11 -4.537 -0.380 -5.110 1.00 21.14 C ATOM 182 CD2 LEU A 11 -4.728 -0.921 -2.675 1.00 70.11 C ATOM 0 H LEU A 11 -4.954 3.417 -1.540 1.00 75.34 H new ATOM 0 HA LEU A 11 -7.039 2.205 -3.261 1.00 34.32 H new ATOM 0 HB2 LEU A 11 -4.930 1.996 -4.390 1.00 73.14 H new ATOM 0 HB3 LEU A 11 -4.104 1.542 -2.913 1.00 73.14 H new ATOM 0 HG LEU A 11 -6.305 -0.223 -3.929 1.00 53.14 H new ATOM 0 HD11 LEU A 11 -4.688 -1.435 -5.339 1.00 21.14 H new ATOM 0 HD12 LEU A 11 -4.950 0.228 -5.915 1.00 21.14 H new ATOM 0 HD13 LEU A 11 -3.470 -0.179 -5.014 1.00 21.14 H new ATOM 0 HD21 LEU A 11 -4.876 -1.969 -2.937 1.00 70.11 H new ATOM 0 HD22 LEU A 11 -3.666 -0.733 -2.518 1.00 70.11 H new ATOM 0 HD23 LEU A 11 -5.276 -0.695 -1.760 1.00 70.11 H new ATOM 194 N PHE A 12 -5.780 1.371 -0.351 1.00 44.01 N ATOM 195 CA PHE A 12 -6.019 0.586 0.854 1.00 62.40 C ATOM 196 C PHE A 12 -7.514 0.403 1.096 1.00 13.45 C ATOM 197 O PHE A 12 -8.005 -0.720 1.199 1.00 14.21 O ATOM 198 CB PHE A 12 -5.373 1.261 2.065 1.00 1.33 C ATOM 199 CG PHE A 12 -4.605 0.314 2.942 1.00 62.54 C ATOM 200 CD1 PHE A 12 -5.010 -1.004 3.082 1.00 60.15 C ATOM 201 CD2 PHE A 12 -3.478 0.740 3.625 1.00 45.01 C ATOM 202 CE1 PHE A 12 -4.305 -1.878 3.888 1.00 54.11 C ATOM 203 CE2 PHE A 12 -2.769 -0.129 4.432 1.00 24.44 C ATOM 204 CZ PHE A 12 -3.183 -1.440 4.563 1.00 23.51 C ATOM 0 H PHE A 12 -5.019 2.045 -0.271 1.00 44.01 H new ATOM 0 HA PHE A 12 -5.569 -0.397 0.712 1.00 62.40 H new ATOM 0 HB2 PHE A 12 -4.702 2.047 1.718 1.00 1.33 H new ATOM 0 HB3 PHE A 12 -6.149 1.744 2.658 1.00 1.33 H new ATOM 0 HD1 PHE A 12 -5.886 -1.352 2.555 1.00 60.15 H new ATOM 0 HD2 PHE A 12 -3.149 1.764 3.526 1.00 45.01 H new ATOM 0 HE1 PHE A 12 -4.631 -2.902 3.990 1.00 54.11 H new ATOM 0 HE2 PHE A 12 -1.892 0.216 4.960 1.00 24.44 H new ATOM 0 HZ PHE A 12 -2.630 -2.122 5.192 1.00 23.51 H new ATOM 214 N GLY A 13 -8.233 1.518 1.188 1.00 52.33 N ATOM 215 CA GLY A 13 -9.665 1.461 1.418 1.00 21.12 C ATOM 216 C GLY A 13 -10.457 2.136 0.316 1.00 71.40 C ATOM 217 O GLY A 13 -11.488 2.758 0.573 1.00 3.22 O ATOM 0 H GLY A 13 -7.849 2.460 1.107 1.00 52.33 H new ATOM 0 HA2 GLY A 13 -9.976 0.419 1.499 1.00 21.12 H new ATOM 0 HA3 GLY A 13 -9.896 1.937 2.371 1.00 21.12 H new ATOM 221 N LYS A 14 -9.975 2.014 -0.916 1.00 50.22 N ATOM 222 CA LYS A 14 -10.644 2.617 -2.063 1.00 1.31 C ATOM 223 C LYS A 14 -12.155 2.425 -1.974 1.00 44.35 C ATOM 224 O LYS A 14 -12.925 3.326 -2.306 1.00 21.45 O ATOM 225 CB LYS A 14 -10.117 2.009 -3.365 1.00 12.03 C ATOM 226 CG LYS A 14 -10.114 0.490 -3.369 1.00 12.22 C ATOM 227 CD LYS A 14 -9.428 -0.063 -4.607 1.00 1.24 C ATOM 228 CE LYS A 14 -10.206 -1.226 -5.203 1.00 0.14 C ATOM 229 NZ LYS A 14 -9.303 -2.305 -5.691 1.00 12.11 N ATOM 0 H LYS A 14 -9.123 1.503 -1.146 1.00 50.22 H new ATOM 0 HA LYS A 14 -10.430 3.686 -2.056 1.00 1.31 H new ATOM 0 HB2 LYS A 14 -10.727 2.365 -4.195 1.00 12.03 H new ATOM 0 HB3 LYS A 14 -9.102 2.367 -3.539 1.00 12.03 H new ATOM 0 HG2 LYS A 14 -9.606 0.124 -2.477 1.00 12.22 H new ATOM 0 HG3 LYS A 14 -11.139 0.123 -3.326 1.00 12.22 H new ATOM 0 HD2 LYS A 14 -9.326 0.727 -5.351 1.00 1.24 H new ATOM 0 HD3 LYS A 14 -8.421 -0.391 -4.350 1.00 1.24 H new ATOM 0 HE2 LYS A 14 -10.884 -1.632 -4.452 1.00 0.14 H new ATOM 0 HE3 LYS A 14 -10.821 -0.867 -6.028 1.00 0.14 H new ATOM 0 HZ1 LYS A 14 -9.871 -3.079 -6.090 1.00 12.11 H new ATOM 0 HZ2 LYS A 14 -8.673 -1.924 -6.425 1.00 12.11 H new ATOM 0 HZ3 LYS A 14 -8.734 -2.666 -4.899 1.00 12.11 H new ATOM 243 N GLY A 15 -12.572 1.246 -1.524 1.00 65.20 N ATOM 244 CA GLY A 15 -13.988 0.958 -1.399 1.00 15.21 C ATOM 245 C GLY A 15 -14.443 0.898 0.046 1.00 5.10 C ATOM 246 O GLY A 15 -14.928 1.887 0.593 1.00 14.10 O ATOM 0 H GLY A 15 -11.954 0.485 -1.244 1.00 65.20 H new ATOM 0 HA2 GLY A 15 -14.559 1.723 -1.925 1.00 15.21 H new ATOM 0 HA3 GLY A 15 -14.206 0.007 -1.885 1.00 15.21 H new ATOM 250 N GLY A 16 -14.286 -0.268 0.666 1.00 5.43 N ATOM 251 CA GLY A 16 -14.690 -0.432 2.050 1.00 3.44 C ATOM 252 C GLY A 16 -14.453 -1.839 2.561 1.00 65.13 C ATOM 253 O GLY A 16 -14.700 -2.814 1.851 1.00 43.34 O ATOM 0 H GLY A 16 -13.886 -1.101 0.234 1.00 5.43 H new ATOM 0 HA2 GLY A 16 -14.140 0.274 2.672 1.00 3.44 H new ATOM 0 HA3 GLY A 16 -15.748 -0.187 2.148 1.00 3.44 H new TER 257 GLY A 16