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= -0.0909 (180deg=-0.68) 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 103:sc= -0.33 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.731 -0.475 1.648 1.00 43.30 N ATOM 2 CA VAL A 1 2.052 0.324 0.471 1.00 71.31 C ATOM 3 C VAL A 1 1.155 -0.046 -0.705 1.00 33.10 C ATOM 4 O VAL A 1 0.749 -1.199 -0.851 1.00 12.43 O ATOM 5 CB VAL A 1 3.524 0.145 0.055 1.00 21.22 C ATOM 6 CG1 VAL A 1 3.887 1.116 -1.057 1.00 51.44 C ATOM 7 CG2 VAL A 1 4.442 0.328 1.254 1.00 31.15 C ATOM 0 H1 VAL A 1 2.121 -0.016 2.496 1.00 43.30 H new ATOM 0 H2 VAL A 1 0.698 -0.556 1.742 1.00 43.30 H new ATOM 0 H3 VAL A 1 2.145 -1.424 1.547 1.00 43.30 H new ATOM 0 HA VAL A 1 1.883 1.367 0.740 1.00 71.31 H new ATOM 0 HB VAL A 1 3.655 -0.869 -0.324 1.00 21.22 H new ATOM 0 HG11 VAL A 1 4.931 0.974 -1.337 1.00 51.44 H new ATOM 0 HG12 VAL A 1 3.251 0.932 -1.923 1.00 51.44 H new ATOM 0 HG13 VAL A 1 3.740 2.139 -0.709 1.00 51.44 H new ATOM 0 HG21 VAL A 1 5.478 0.198 0.942 1.00 31.15 H new ATOM 0 HG22 VAL A 1 4.309 1.329 1.664 1.00 31.15 H new ATOM 0 HG23 VAL A 1 4.197 -0.412 2.016 1.00 31.15 H new ATOM 17 N ALA A 2 0.849 0.940 -1.542 1.00 62.10 N ATOM 18 CA ALA A 2 0.002 0.718 -2.707 1.00 60.12 C ATOM 19 C ALA A 2 0.817 0.765 -3.995 1.00 54.54 C ATOM 20 O ALA A 2 0.850 1.787 -4.682 1.00 62.53 O ATOM 21 CB ALA A 2 -1.117 1.748 -2.750 1.00 32.22 C ATOM 0 H ALA A 2 1.175 1.900 -1.435 1.00 62.10 H new ATOM 0 HA ALA A 2 -0.437 -0.276 -2.622 1.00 60.12 H new ATOM 0 HB1 ALA A 2 -1.742 1.570 -3.625 1.00 32.22 H new ATOM 0 HB2 ALA A 2 -1.723 1.664 -1.848 1.00 32.22 H new ATOM 0 HB3 ALA A 2 -0.688 2.749 -2.807 1.00 32.22 H new ATOM 27 N ARG A 3 1.472 -0.345 -4.317 1.00 5.14 N ATOM 28 CA ARG A 3 2.289 -0.429 -5.522 1.00 13.43 C ATOM 29 C ARG A 3 1.462 -0.101 -6.762 1.00 5.51 C ATOM 30 O ARG A 3 1.995 0.360 -7.771 1.00 14.11 O ATOM 31 CB ARG A 3 2.896 -1.826 -5.656 1.00 25.03 C ATOM 32 CG ARG A 3 3.903 -2.159 -4.567 1.00 23.31 C ATOM 33 CD ARG A 3 3.922 -3.649 -4.263 1.00 21.14 C ATOM 34 NE ARG A 3 4.923 -3.989 -3.255 1.00 30.31 N ATOM 35 CZ ARG A 3 4.997 -5.177 -2.665 1.00 23.03 C ATOM 36 NH1 ARG A 3 4.134 -6.133 -2.980 1.00 44.12 N ATOM 37 NH2 ARG A 3 5.937 -5.411 -1.757 1.00 54.50 N ATOM 0 H ARG A 3 1.453 -1.199 -3.760 1.00 5.14 H new ATOM 0 HA ARG A 3 3.093 0.302 -5.438 1.00 13.43 H new ATOM 0 HB2 ARG A 3 2.095 -2.565 -5.636 1.00 25.03 H new ATOM 0 HB3 ARG A 3 3.383 -1.910 -6.628 1.00 25.03 H new ATOM 0 HG2 ARG A 3 4.897 -1.837 -4.878 1.00 23.31 H new ATOM 0 HG3 ARG A 3 3.658 -1.605 -3.661 1.00 23.31 H new ATOM 0 HD2 ARG A 3 2.937 -3.961 -3.915 1.00 21.14 H new ATOM 0 HD3 ARG A 3 4.127 -4.203 -5.179 1.00 21.14 H new ATOM 0 HE ARG A 3 5.602 -3.276 -2.990 1.00 30.31 H new ATOM 0 HH11 ARG A 3 3.411 -5.957 -3.677 1.00 44.12 H new ATOM 0 HH12 ARG A 3 4.194 -7.044 -2.525 1.00 44.12 H new ATOM 0 HH21 ARG A 3 6.603 -4.678 -1.512 1.00 54.50 H new ATOM 0 HH22 ARG A 3 5.993 -6.323 -1.304 1.00 54.50 H new ATOM 51 N GLY A 4 0.158 -0.342 -6.678 1.00 75.15 N ATOM 52 CA GLY A 4 -0.721 -0.067 -7.800 1.00 61.24 C ATOM 53 C GLY A 4 -1.539 1.193 -7.601 1.00 12.01 C ATOM 54 O GLY A 4 -2.540 1.184 -6.884 1.00 4.34 O ATOM 0 H GLY A 4 -0.306 -0.723 -5.853 1.00 75.15 H new ATOM 0 HA2 GLY A 4 -0.126 0.030 -8.708 1.00 61.24 H new ATOM 0 HA3 GLY A 4 -1.393 -0.913 -7.947 1.00 61.24 H new ATOM 58 N TRP A 5 -1.113 2.279 -8.235 1.00 12.30 N ATOM 59 CA TRP A 5 -1.813 3.554 -8.122 1.00 32.01 C ATOM 60 C TRP A 5 -2.769 3.756 -9.293 1.00 5.12 C ATOM 61 O TRP A 5 -3.317 4.843 -9.480 1.00 23.43 O ATOM 62 CB TRP A 5 -0.810 4.707 -8.062 1.00 24.35 C ATOM 63 CG TRP A 5 -0.407 5.071 -6.665 1.00 24.24 C ATOM 64 CD1 TRP A 5 0.504 4.423 -5.879 1.00 40.53 C ATOM 65 CD2 TRP A 5 -0.902 6.167 -5.888 1.00 33.42 C ATOM 66 NE1 TRP A 5 0.604 5.051 -4.661 1.00 23.21 N ATOM 67 CE2 TRP A 5 -0.248 6.123 -4.641 1.00 45.43 C ATOM 68 CE3 TRP A 5 -1.834 7.181 -6.124 1.00 43.14 C ATOM 69 CZ2 TRP A 5 -0.497 7.055 -3.637 1.00 50.01 C ATOM 70 CZ3 TRP A 5 -2.080 8.105 -5.127 1.00 35.34 C ATOM 71 CH2 TRP A 5 -1.414 8.037 -3.896 1.00 1.31 C ATOM 0 H TRP A 5 -0.287 2.303 -8.833 1.00 12.30 H new ATOM 0 HA TRP A 5 -2.395 3.540 -7.200 1.00 32.01 H new ATOM 0 HB2 TRP A 5 0.080 4.435 -8.630 1.00 24.35 H new ATOM 0 HB3 TRP A 5 -1.243 5.582 -8.547 1.00 24.35 H new ATOM 0 HD1 TRP A 5 1.063 3.547 -6.172 1.00 40.53 H new ATOM 0 HE1 TRP A 5 1.214 4.765 -3.895 1.00 23.21 H new ATOM 0 HE3 TRP A 5 -2.353 7.241 -7.069 1.00 43.14 H new ATOM 0 HZ2 TRP A 5 0.015 7.005 -2.688 1.00 50.01 H new ATOM 0 HZ3 TRP A 5 -2.798 8.893 -5.299 1.00 35.34 H new ATOM 0 HH2 TRP A 5 -1.629 8.774 -3.137 1.00 1.31 H new ATOM 82 N LYS A 6 -2.965 2.703 -10.079 1.00 45.45 N ATOM 83 CA LYS A 6 -3.855 2.764 -11.232 1.00 53.42 C ATOM 84 C LYS A 6 -5.044 1.826 -11.051 1.00 53.12 C ATOM 85 O LYS A 6 -5.701 1.447 -12.021 1.00 40.01 O ATOM 86 CB LYS A 6 -3.095 2.401 -12.510 1.00 13.12 C ATOM 87 CG LYS A 6 -2.212 1.174 -12.364 1.00 73.21 C ATOM 88 CD LYS A 6 -0.749 1.555 -12.210 1.00 73.51 C ATOM 89 CE LYS A 6 0.161 0.346 -12.367 1.00 34.24 C ATOM 90 NZ LYS A 6 1.593 0.700 -12.164 1.00 32.33 N ATOM 0 H LYS A 6 -2.519 1.796 -9.938 1.00 45.45 H new ATOM 0 HA LYS A 6 -4.229 3.784 -11.317 1.00 53.42 H new ATOM 0 HB2 LYS A 6 -3.812 2.229 -13.313 1.00 13.12 H new ATOM 0 HB3 LYS A 6 -2.478 3.249 -12.809 1.00 13.12 H new ATOM 0 HG2 LYS A 6 -2.532 0.596 -11.497 1.00 73.21 H new ATOM 0 HG3 LYS A 6 -2.332 0.532 -13.237 1.00 73.21 H new ATOM 0 HD2 LYS A 6 -0.488 2.308 -12.954 1.00 73.51 H new ATOM 0 HD3 LYS A 6 -0.591 2.006 -11.231 1.00 73.51 H new ATOM 0 HE2 LYS A 6 -0.128 -0.422 -11.650 1.00 34.24 H new ATOM 0 HE3 LYS A 6 0.030 -0.081 -13.361 1.00 34.24 H new ATOM 0 HZ1 LYS A 6 2.181 -0.150 -12.279 1.00 32.33 H new ATOM 0 HZ2 LYS A 6 1.877 1.414 -12.865 1.00 32.33 H new ATOM 0 HZ3 LYS A 6 1.723 1.084 -11.206 1.00 32.33 H new ATOM 104 N ARG A 7 -5.316 1.457 -9.804 1.00 32.41 N ATOM 105 CA ARG A 7 -6.426 0.563 -9.497 1.00 14.04 C ATOM 106 C ARG A 7 -7.423 1.237 -8.558 1.00 22.13 C ATOM 107 O ARG A 7 -8.486 1.689 -8.983 1.00 42.35 O ATOM 108 CB ARG A 7 -5.908 -0.730 -8.865 1.00 33.23 C ATOM 109 CG ARG A 7 -5.039 -1.558 -9.797 1.00 71.02 C ATOM 110 CD ARG A 7 -5.770 -1.894 -11.088 1.00 4.01 C ATOM 111 NE ARG A 7 -5.124 -2.984 -11.815 1.00 4.52 N ATOM 112 CZ ARG A 7 -4.051 -2.821 -12.582 1.00 32.13 C ATOM 113 NH1 ARG A 7 -3.507 -1.620 -12.721 1.00 32.04 N ATOM 114 NH2 ARG A 7 -3.520 -3.862 -13.211 1.00 54.32 N ATOM 0 H ARG A 7 -4.783 1.763 -8.990 1.00 32.41 H new ATOM 0 HA ARG A 7 -6.936 0.324 -10.430 1.00 14.04 H new ATOM 0 HB2 ARG A 7 -5.335 -0.483 -7.971 1.00 33.23 H new ATOM 0 HB3 ARG A 7 -6.757 -1.333 -8.543 1.00 33.23 H new ATOM 0 HG2 ARG A 7 -4.125 -1.010 -10.027 1.00 71.02 H new ATOM 0 HG3 ARG A 7 -4.741 -2.479 -9.296 1.00 71.02 H new ATOM 0 HD2 ARG A 7 -6.800 -2.170 -10.860 1.00 4.01 H new ATOM 0 HD3 ARG A 7 -5.810 -1.009 -11.723 1.00 4.01 H new ATOM 0 HE ARG A 7 -5.518 -3.921 -11.729 1.00 4.52 H new ATOM 0 HH11 ARG A 7 -3.912 -0.818 -12.239 1.00 32.04 H new ATOM 0 HH12 ARG A 7 -2.683 -1.498 -13.310 1.00 32.04 H new ATOM 0 HH21 ARG A 7 -3.935 -4.788 -13.106 1.00 54.32 H new ATOM 0 HH22 ARG A 7 -2.696 -3.736 -13.800 1.00 54.32 H new ATOM 128 N LYS A 8 -7.072 1.300 -7.278 1.00 31.23 N ATOM 129 CA LYS A 8 -7.934 1.918 -6.277 1.00 42.53 C ATOM 130 C LYS A 8 -7.437 3.316 -5.920 1.00 62.33 C ATOM 131 O LYS A 8 -7.902 3.922 -4.955 1.00 1.24 O ATOM 132 CB LYS A 8 -7.994 1.050 -5.019 1.00 1.03 C ATOM 133 CG LYS A 8 -6.640 0.829 -4.367 1.00 62.11 C ATOM 134 CD LYS A 8 -6.061 -0.528 -4.731 1.00 44.23 C ATOM 135 CE LYS A 8 -6.195 -1.517 -3.584 1.00 61.51 C ATOM 136 NZ LYS A 8 -6.162 -2.928 -4.061 1.00 45.33 N ATOM 0 H LYS A 8 -6.196 0.930 -6.909 1.00 31.23 H new ATOM 0 HA LYS A 8 -8.935 2.004 -6.699 1.00 42.53 H new ATOM 0 HB2 LYS A 8 -8.664 1.517 -4.297 1.00 1.03 H new ATOM 0 HB3 LYS A 8 -8.427 0.083 -5.275 1.00 1.03 H new ATOM 0 HG2 LYS A 8 -5.952 1.615 -4.679 1.00 62.11 H new ATOM 0 HG3 LYS A 8 -6.740 0.905 -3.284 1.00 62.11 H new ATOM 0 HD2 LYS A 8 -6.572 -0.919 -5.611 1.00 44.23 H new ATOM 0 HD3 LYS A 8 -5.010 -0.417 -4.996 1.00 44.23 H new ATOM 0 HE2 LYS A 8 -5.388 -1.356 -2.870 1.00 61.51 H new ATOM 0 HE3 LYS A 8 -7.130 -1.334 -3.054 1.00 61.51 H new ATOM 0 HZ1 LYS A 8 -6.256 -3.571 -3.249 1.00 45.33 H new ATOM 0 HZ2 LYS A 8 -6.948 -3.089 -4.723 1.00 45.33 H new ATOM 0 HZ3 LYS A 8 -5.259 -3.110 -4.544 1.00 45.33 H new ATOM 150 N CYS A 9 -6.492 3.821 -6.705 1.00 63.22 N ATOM 151 CA CYS A 9 -5.932 5.148 -6.472 1.00 33.41 C ATOM 152 C CYS A 9 -6.149 6.049 -7.683 1.00 4.43 C ATOM 153 O CYS A 9 -5.260 6.238 -8.514 1.00 31.01 O ATOM 154 CB CYS A 9 -4.439 5.046 -6.157 1.00 13.15 C ATOM 155 SG CYS A 9 -4.025 3.764 -4.951 1.00 61.31 S ATOM 0 H CYS A 9 -6.097 3.332 -7.508 1.00 63.22 H new ATOM 0 HA CYS A 9 -6.446 5.588 -5.618 1.00 33.41 H new ATOM 0 HB2 CYS A 9 -3.896 4.849 -7.081 1.00 13.15 H new ATOM 0 HB3 CYS A 9 -4.091 6.009 -5.782 1.00 13.15 H new ATOM 0 HG CYS A 9 -3.529 2.733 -5.567 1.00 61.31 H new ATOM 161 N PRO A 10 -7.358 6.620 -7.788 1.00 31.34 N ATOM 162 CA PRO A 10 -7.720 7.510 -8.894 1.00 51.42 C ATOM 163 C PRO A 10 -6.988 8.846 -8.826 1.00 41.24 C ATOM 164 O PRO A 10 -7.070 9.659 -9.749 1.00 35.43 O ATOM 165 CB PRO A 10 -9.225 7.716 -8.706 1.00 73.45 C ATOM 166 CG PRO A 10 -9.461 7.485 -7.254 1.00 2.14 C ATOM 167 CD PRO A 10 -8.465 6.439 -6.834 1.00 12.45 C ATOM 0 HA PRO A 10 -7.451 7.087 -9.862 1.00 51.42 H new ATOM 0 HB2 PRO A 10 -9.527 8.721 -9.001 1.00 73.45 H new ATOM 0 HB3 PRO A 10 -9.799 7.019 -9.316 1.00 73.45 H new ATOM 0 HG2 PRO A 10 -9.324 8.405 -6.685 1.00 2.14 H new ATOM 0 HG3 PRO A 10 -10.481 7.147 -7.073 1.00 2.14 H new ATOM 0 HD2 PRO A 10 -8.137 6.587 -5.805 1.00 12.45 H new ATOM 0 HD3 PRO A 10 -8.887 5.436 -6.893 1.00 12.45 H new ATOM 175 N LEU A 11 -6.271 9.068 -7.730 1.00 72.21 N ATOM 176 CA LEU A 11 -5.523 10.306 -7.542 1.00 71.02 C ATOM 177 C LEU A 11 -4.461 10.470 -8.625 1.00 12.12 C ATOM 178 O LEU A 11 -4.304 11.549 -9.197 1.00 14.01 O ATOM 179 CB LEU A 11 -4.866 10.324 -6.161 1.00 35.32 C ATOM 180 CG LEU A 11 -5.675 10.981 -5.042 1.00 30.24 C ATOM 181 CD1 LEU A 11 -4.937 10.873 -3.716 1.00 74.01 C ATOM 182 CD2 LEU A 11 -5.964 12.437 -5.377 1.00 23.15 C ATOM 0 H LEU A 11 -6.192 8.406 -6.958 1.00 72.21 H new ATOM 0 HA LEU A 11 -6.223 11.139 -7.615 1.00 71.02 H new ATOM 0 HB2 LEU A 11 -4.649 9.296 -5.870 1.00 35.32 H new ATOM 0 HB3 LEU A 11 -3.910 10.841 -6.242 1.00 35.32 H new ATOM 0 HG LEU A 11 -6.625 10.455 -4.949 1.00 30.24 H new ATOM 0 HD11 LEU A 11 -5.528 11.346 -2.931 1.00 74.01 H new ATOM 0 HD12 LEU A 11 -4.782 9.822 -3.470 1.00 74.01 H new ATOM 0 HD13 LEU A 11 -3.972 11.373 -3.795 1.00 74.01 H new ATOM 0 HD21 LEU A 11 -6.541 12.889 -4.570 1.00 23.15 H new ATOM 0 HD22 LEU A 11 -5.024 12.976 -5.497 1.00 23.15 H new ATOM 0 HD23 LEU A 11 -6.534 12.491 -6.304 1.00 23.15 H new ATOM 194 N PHE A 12 -3.735 9.392 -8.903 1.00 13.25 N ATOM 195 CA PHE A 12 -2.689 9.416 -9.918 1.00 3.23 C ATOM 196 C PHE A 12 -3.236 8.978 -11.273 1.00 65.21 C ATOM 197 O PHE A 12 -3.377 7.786 -11.542 1.00 32.45 O ATOM 198 CB PHE A 12 -1.528 8.508 -9.506 1.00 11.34 C ATOM 199 CG PHE A 12 -0.523 9.186 -8.619 1.00 24.21 C ATOM 200 CD1 PHE A 12 -0.933 9.916 -7.516 1.00 12.25 C ATOM 201 CD2 PHE A 12 0.833 9.093 -8.889 1.00 61.43 C ATOM 202 CE1 PHE A 12 -0.011 10.541 -6.697 1.00 64.33 C ATOM 203 CE2 PHE A 12 1.760 9.714 -8.075 1.00 3.44 C ATOM 204 CZ PHE A 12 1.338 10.440 -6.978 1.00 51.40 C ATOM 0 H PHE A 12 -3.852 8.491 -8.439 1.00 13.25 H new ATOM 0 HA PHE A 12 -2.326 10.440 -10.006 1.00 3.23 H new ATOM 0 HB2 PHE A 12 -1.926 7.634 -8.989 1.00 11.34 H new ATOM 0 HB3 PHE A 12 -1.024 8.146 -10.402 1.00 11.34 H new ATOM 0 HD1 PHE A 12 -1.986 9.998 -7.293 1.00 12.25 H new ATOM 0 HD2 PHE A 12 1.169 8.528 -9.746 1.00 61.43 H new ATOM 0 HE1 PHE A 12 -0.344 11.107 -5.840 1.00 64.33 H new ATOM 0 HE2 PHE A 12 2.814 9.632 -8.296 1.00 3.44 H new ATOM 0 HZ PHE A 12 2.061 10.928 -6.341 1.00 51.40 H new ATOM 214 N GLY A 13 -3.542 9.952 -12.124 1.00 40.24 N ATOM 215 CA GLY A 13 -4.071 9.648 -13.441 1.00 65.12 C ATOM 216 C GLY A 13 -2.994 9.633 -14.509 1.00 34.34 C ATOM 217 O GLY A 13 -2.311 8.626 -14.698 1.00 41.31 O ATOM 0 H GLY A 13 -3.433 10.946 -11.925 1.00 40.24 H new ATOM 0 HA2 GLY A 13 -4.566 8.677 -13.415 1.00 65.12 H new ATOM 0 HA3 GLY A 13 -4.829 10.386 -13.704 1.00 65.12 H new ATOM 221 N LYS A 14 -2.843 10.751 -15.210 1.00 53.01 N ATOM 222 CA LYS A 14 -1.843 10.864 -16.265 1.00 73.21 C ATOM 223 C LYS A 14 -0.705 11.786 -15.839 1.00 61.45 C ATOM 224 O LYS A 14 0.425 11.648 -16.306 1.00 3.24 O ATOM 225 CB LYS A 14 -2.486 11.389 -17.551 1.00 4.31 C ATOM 226 CG LYS A 14 -3.617 10.517 -18.066 1.00 52.01 C ATOM 227 CD LYS A 14 -4.975 11.093 -17.702 1.00 34.12 C ATOM 228 CE LYS A 14 -5.996 10.852 -18.803 1.00 54.52 C ATOM 229 NZ LYS A 14 -6.999 11.951 -18.880 1.00 20.14 N ATOM 0 H LYS A 14 -3.401 11.593 -15.067 1.00 53.01 H new ATOM 0 HA LYS A 14 -1.432 9.871 -16.451 1.00 73.21 H new ATOM 0 HB2 LYS A 14 -2.866 12.395 -17.372 1.00 4.31 H new ATOM 0 HB3 LYS A 14 -1.721 11.470 -18.323 1.00 4.31 H new ATOM 0 HG2 LYS A 14 -3.540 10.421 -19.149 1.00 52.01 H new ATOM 0 HG3 LYS A 14 -3.523 9.514 -17.650 1.00 52.01 H new ATOM 0 HD2 LYS A 14 -5.326 10.642 -16.774 1.00 34.12 H new ATOM 0 HD3 LYS A 14 -4.880 12.164 -17.520 1.00 34.12 H new ATOM 0 HE2 LYS A 14 -5.483 10.761 -19.760 1.00 54.52 H new ATOM 0 HE3 LYS A 14 -6.507 9.906 -18.624 1.00 54.52 H new ATOM 0 HZ1 LYS A 14 -7.677 11.749 -19.642 1.00 20.14 H new ATOM 0 HZ2 LYS A 14 -7.507 12.022 -17.975 1.00 20.14 H new ATOM 0 HZ3 LYS A 14 -6.514 12.850 -19.076 1.00 20.14 H new ATOM 243 N GLY A 15 -1.011 12.725 -14.950 1.00 30.15 N ATOM 244 CA GLY A 15 -0.002 13.654 -14.475 1.00 54.32 C ATOM 245 C GLY A 15 0.400 13.390 -13.038 1.00 31.50 C ATOM 246 O GLY A 15 0.272 14.261 -12.180 1.00 3.55 O ATOM 0 H GLY A 15 -1.940 12.859 -14.550 1.00 30.15 H new ATOM 0 HA2 GLY A 15 0.879 13.586 -15.113 1.00 54.32 H new ATOM 0 HA3 GLY A 15 -0.381 14.672 -14.562 1.00 54.32 H new ATOM 250 N GLY A 16 0.886 12.180 -12.774 1.00 43.41 N ATOM 251 CA GLY A 16 1.299 11.824 -11.429 1.00 42.23 C ATOM 252 C GLY A 16 2.761 12.130 -11.172 1.00 24.43 C ATOM 253 O GLY A 16 3.498 12.490 -12.089 1.00 51.55 O ATOM 0 H GLY A 16 1.001 11.441 -13.467 1.00 43.41 H new ATOM 0 HA2 GLY A 16 0.686 12.365 -10.709 1.00 42.23 H new ATOM 0 HA3 GLY A 16 1.119 10.761 -11.266 1.00 42.23 H new TER 257 GLY A 16